Entering Gaussian System, Link 0=g09 Initial command: /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe /work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6457.inp -scrdir=/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 6458. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2014 ****************************************** %rwf=GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055.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 Thu Mar 27 10:40:11 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) ---------------------------------------------------------------------- GalacEster4b_Geom3_AM1_BOMD_S0_MxPts500_StpSz35000_Micro0_Seed1-0 inpu t0365.dat, no previous checkpoint file, 21/03/2014 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 7.06683 -0.94987 -0.73468 6 5.60093 0.58121 0.40063 6 5.80519 1.54433 -0.78114 6 5.92123 0.75896 -2.10067 6 6.84943 -0.39487 -1.938 1 6.7372 2.15292 -0.60357 1 4.89904 0.37142 -2.39168 1 7.3326 -0.77694 -2.85087 1 5.7016 1.09273 1.40308 8 6.50809 -0.50939 0.45776 8 4.32041 -0.00982 0.23138 8 4.76401 2.49069 -0.85658 1 3.92701 2.00654 -0.90043 8 6.42259 1.58887 -3.13528 1 5.87767 2.38839 -3.12963 6 7.9366 -2.13729 -0.54072 8 8.87673 -2.19179 0.44734 8 7.91315 -3.14398 -1.2479 6 9.03272 -1.06408 1.30473 1 8.17603 -1.0139 2.02034 1 9.9923 -1.27298 1.84217 1 9.10237 -0.12025 0.71289 6 2.77684 -0.06116 2.12648 6 1.47833 -0.49225 0.15974 6 1.7961 -1.98433 0.3433 6 3.28983 -2.10826 0.72127 6 3.85813 -0.80228 1.32637 1 2.50511 -0.70141 3.01933 1 1.57366 -2.54457 -0.61111 1 3.40864 -2.93143 1.48311 1 4.7109 -1.04083 2.02254 1 2.17616 -0.02674 -0.59872 8 1.56741 0.1838 1.41653 8 0.19917 -0.14316 -0.29207 8 0.98711 -2.60515 1.31892 1 1.10561 -2.12652 2.1503 8 3.96174 -2.47591 -0.46585 1 4.88971 -2.21436 -0.37594 6 3.26197 1.27235 2.66578 8 2.4439 2.34578 2.67479 8 4.38106 1.45938 3.15162 6 -1.96804 0.54391 0.47156 6 -3.48222 -0.51619 -1.02067 6 -3.03345 -1.8056 -0.29521 6 -1.49604 -1.85348 -0.20422 6 -0.92412 -0.58847 0.47242 1 -2.72059 0.33233 1.28992 1 -3.40048 -2.68672 -0.89138 1 -1.18416 -2.76591 0.38266 1 -0.6314 -0.80831 1.53313 1 -3.50847 -0.64067 -2.13826 8 -2.63737 0.59837 -0.79078 8 -4.72327 -0.12862 -0.46055 8 -3.52955 -1.86102 1.02513 1 -4.49759 -1.91147 0.96788 8 -0.95744 -2.05019 -1.49443 1 -0.946 -1.19204 -1.94229 6 -1.36168 1.89994 0.73426 8 -1.90948 2.89442 -0.01735 8 -0.50345 2.18841 1.57034 6 -1.3969 4.21503 0.18607 1 -1.99832 4.83697 -0.52227 1 -1.5565 4.52565 1.24641 1 -0.30941 4.24121 -0.0637 6 -7.01174 -0.21155 -1.22308 6 -7.12218 0.79563 0.94607 6 -6.24566 2.01671 0.58634 6 -5.84108 1.9684 -0.89876 6 -5.64942 0.50761 -1.34288 1 -7.60035 -0.0641 -2.1761 1 -5.32672 2.0131 1.23507 1 -6.65948 2.43194 -1.52363 1 -5.28987 0.47459 -2.40603 1 -6.50477 -0.03853 1.38428 8 -7.83594 0.33708 -0.21311 8 -8.15494 1.07174 1.83409 1 -8.67353 1.80858 1.47689 8 -7.01414 3.17635 0.85069 1 -6.48462 3.93051 0.55971 8 -4.70862 2.76309 -1.14975 1 -3.93635 2.32926 -0.75154 6 -6.82652 -1.69709 -0.97376 8 -7.14153 -2.44698 -2.0701 8 -6.44574 -2.27497 0.04505 1 1.57869 2.1356 2.27354 6 -7.05154 -3.86695 -1.93035 1 -5.99625 -4.15888 -1.7119 1 -7.72366 -4.21173 -1.10823 1 -7.38691 -4.25082 -2.92517 NAtoms= 89 NQM= 89 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 12 12 12 12 1 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 16 16 16 1 16 1 12 16 16 AtmWgt= 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 NucSpn= 1 0 0 0 1 0 1 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= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 1 1 1 12 12 12 12 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 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 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 1 1 1 16 16 1 16 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 NucSpn= 1 1 1 1 0 0 1 0 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= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 8.0000000 Atom 81 82 83 84 85 86 87 88 89 IAtWgt= 1 12 16 16 1 12 1 1 1 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 0 1 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= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Mar 27 10:40:12 2014, MaxMem= 1048576000 cpu: 2.0 (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) 1.3429 estimate D2E/DX2 ! ! R2 R(1,10) 1.3886 estimate D2E/DX2 ! ! R3 R(1,16) 1.4846 estimate D2E/DX2 ! ! R4 R(2,3) 1.5382 estimate D2E/DX2 ! ! R5 R(2,9) 1.1299 estimate D2E/DX2 ! ! R6 R(2,10) 1.4197 estimate D2E/DX2 ! ! R7 R(2,11) 1.4205 estimate D2E/DX2 ! ! R8 R(3,4) 1.5399 estimate D2E/DX2 ! ! R9 R(3,6) 1.1272 estimate D2E/DX2 ! ! R10 R(3,12) 1.409 estimate D2E/DX2 ! ! R11 R(4,5) 1.4897 estimate D2E/DX2 ! ! R12 R(4,7) 1.1313 estimate D2E/DX2 ! ! R13 R(4,14) 1.4179 estimate D2E/DX2 ! ! R14 R(5,8) 1.1013 estimate D2E/DX2 ! ! R15 R(11,27) 1.4285 estimate D2E/DX2 ! ! R16 R(12,13) 0.9679 estimate D2E/DX2 ! ! R17 R(14,15) 0.9676 estimate D2E/DX2 ! ! R18 R(16,17) 1.3649 estimate D2E/DX2 ! ! R19 R(16,18) 1.2305 estimate D2E/DX2 ! ! R20 R(17,19) 1.4252 estimate D2E/DX2 ! ! R21 R(19,20) 1.1174 estimate D2E/DX2 ! ! R22 R(19,21) 1.1195 estimate D2E/DX2 ! ! R23 R(19,22) 1.1162 estimate D2E/DX2 ! ! R24 R(23,27) 1.5358 estimate D2E/DX2 ! ! R25 R(23,28) 1.1318 estimate D2E/DX2 ! ! R26 R(23,33) 1.4236 estimate D2E/DX2 ! ! R27 R(23,39) 1.518 estimate D2E/DX2 ! ! R28 R(24,25) 1.5365 estimate D2E/DX2 ! ! R29 R(24,32) 1.1309 estimate D2E/DX2 ! ! R30 R(24,33) 1.4299 estimate D2E/DX2 ! ! R31 R(24,34) 1.4008 estimate D2E/DX2 ! ! R32 R(25,26) 1.5458 estimate D2E/DX2 ! ! R33 R(25,29) 1.1288 estimate D2E/DX2 ! ! R34 R(25,35) 1.4113 estimate D2E/DX2 ! ! R35 R(26,27) 1.5475 estimate D2E/DX2 ! ! R36 R(26,30) 1.1279 estimate D2E/DX2 ! ! R37 R(26,37) 1.4128 estimate D2E/DX2 ! ! R38 R(27,31) 1.1264 estimate D2E/DX2 ! ! R39 R(34,46) 1.4299 estimate D2E/DX2 ! ! R40 R(35,36) 0.9666 estimate D2E/DX2 ! ! R41 R(37,38) 0.9683 estimate D2E/DX2 ! ! R42 R(39,40) 1.3497 estimate D2E/DX2 ! ! R43 R(39,41) 1.2343 estimate D2E/DX2 ! ! R44 R(40,85) 0.9766 estimate D2E/DX2 ! ! R45 R(42,46) 1.5401 estimate D2E/DX2 ! ! R46 R(42,47) 1.1317 estimate D2E/DX2 ! ! R47 R(42,52) 1.4298 estimate D2E/DX2 ! ! R48 R(42,58) 1.5085 estimate D2E/DX2 ! ! R49 R(43,44) 1.546 estimate D2E/DX2 ! ! R50 R(43,51) 1.1248 estimate D2E/DX2 ! ! R51 R(43,52) 1.4173 estimate D2E/DX2 ! ! R52 R(43,53) 1.4157 estimate D2E/DX2 ! ! R53 R(44,45) 1.5408 estimate D2E/DX2 ! ! R54 R(44,48) 1.1254 estimate D2E/DX2 ! ! R55 R(44,54) 1.4116 estimate D2E/DX2 ! ! R56 R(45,46) 1.5444 estimate D2E/DX2 ! ! R57 R(45,49) 1.1288 estimate D2E/DX2 ! ! R58 R(45,56) 1.4119 estimate D2E/DX2 ! ! R59 R(46,50) 1.1221 estimate D2E/DX2 ! ! R60 R(53,69) 1.4287 estimate D2E/DX2 ! ! R61 R(54,55) 0.971 estimate D2E/DX2 ! ! R62 R(56,57) 0.9681 estimate D2E/DX2 ! ! R63 R(58,59) 1.3616 estimate D2E/DX2 ! ! R64 R(58,60) 1.2324 estimate D2E/DX2 ! ! R65 R(59,61) 1.4311 estimate D2E/DX2 ! ! R66 R(61,62) 1.1182 estimate D2E/DX2 ! ! R67 R(61,63) 1.1164 estimate D2E/DX2 ! ! R68 R(61,64) 1.1161 estimate D2E/DX2 ! ! R69 R(65,69) 1.5451 estimate D2E/DX2 ! ! R70 R(65,70) 1.1298 estimate D2E/DX2 ! ! R71 R(65,75) 1.4143 estimate D2E/DX2 ! ! R72 R(65,82) 1.5177 estimate D2E/DX2 ! ! R73 R(66,67) 1.5456 estimate D2E/DX2 ! ! R74 R(66,74) 1.1265 estimate D2E/DX2 ! ! R75 R(66,75) 1.4365 estimate D2E/DX2 ! ! R76 R(66,76) 1.3898 estimate D2E/DX2 ! ! R77 R(67,68) 1.54 estimate D2E/DX2 ! ! R78 R(67,71) 1.1249 estimate D2E/DX2 ! ! R79 R(67,78) 1.4161 estimate D2E/DX2 ! ! R80 R(68,69) 1.5388 estimate D2E/DX2 ! ! R81 R(68,72) 1.1292 estimate D2E/DX2 ! ! R82 R(68,80) 1.4061 estimate D2E/DX2 ! ! R83 R(69,73) 1.1228 estimate D2E/DX2 ! ! R84 R(76,77) 0.9693 estimate D2E/DX2 ! ! R85 R(78,79) 0.9663 estimate D2E/DX2 ! ! R86 R(80,81) 0.9712 estimate D2E/DX2 ! ! R87 R(82,83) 1.3651 estimate D2E/DX2 ! ! R88 R(82,84) 1.2316 estimate D2E/DX2 ! ! R89 R(83,86) 1.4297 estimate D2E/DX2 ! ! R90 R(86,87) 1.1165 estimate D2E/DX2 ! ! R91 R(86,88) 1.1165 estimate D2E/DX2 ! ! R92 R(86,89) 1.1178 estimate D2E/DX2 ! ! A1 A(5,1,10) 124.9784 estimate D2E/DX2 ! ! A2 A(5,1,16) 122.8527 estimate D2E/DX2 ! ! A3 A(10,1,16) 112.1643 estimate D2E/DX2 ! ! A4 A(3,2,9) 112.7269 estimate D2E/DX2 ! ! A5 A(3,2,10) 115.2809 estimate D2E/DX2 ! ! A6 A(3,2,11) 106.7805 estimate D2E/DX2 ! ! A7 A(9,2,10) 104.7815 estimate D2E/DX2 ! ! A8 A(9,2,11) 111.987 estimate D2E/DX2 ! ! A9 A(10,2,11) 105.1407 estimate D2E/DX2 ! ! A10 A(2,3,4) 110.4264 estimate D2E/DX2 ! ! A11 A(2,3,6) 109.077 estimate D2E/DX2 ! ! A12 A(2,3,12) 111.3186 estimate D2E/DX2 ! ! A13 A(4,3,6) 110.3678 estimate D2E/DX2 ! ! A14 A(4,3,12) 110.6308 estimate D2E/DX2 ! ! A15 A(6,3,12) 104.8795 estimate D2E/DX2 ! ! A16 A(3,4,5) 110.3885 estimate D2E/DX2 ! ! A17 A(3,4,7) 109.0899 estimate D2E/DX2 ! ! A18 A(3,4,14) 110.6931 estimate D2E/DX2 ! ! A19 A(5,4,7) 109.0113 estimate D2E/DX2 ! ! A20 A(5,4,14) 108.2215 estimate D2E/DX2 ! ! A21 A(7,4,14) 109.4083 estimate D2E/DX2 ! ! A22 A(1,5,4) 121.2536 estimate D2E/DX2 ! ! A23 A(1,5,8) 121.896 estimate D2E/DX2 ! ! A24 A(4,5,8) 116.8435 estimate D2E/DX2 ! ! A25 A(1,10,2) 117.7904 estimate D2E/DX2 ! ! A26 A(2,11,27) 115.5445 estimate D2E/DX2 ! ! A27 A(3,12,13) 107.7853 estimate D2E/DX2 ! ! A28 A(4,14,15) 106.275 estimate D2E/DX2 ! ! A29 A(1,16,17) 122.007 estimate D2E/DX2 ! ! A30 A(1,16,18) 124.618 estimate D2E/DX2 ! ! A31 A(17,16,18) 113.3591 estimate D2E/DX2 ! ! A32 A(16,17,19) 118.6384 estimate D2E/DX2 ! ! A33 A(17,19,20) 109.6885 estimate D2E/DX2 ! ! A34 A(17,19,21) 103.5902 estimate D2E/DX2 ! ! A35 A(17,19,22) 110.9108 estimate D2E/DX2 ! ! A36 A(20,19,21) 110.9838 estimate D2E/DX2 ! ! A37 A(20,19,22) 110.453 estimate D2E/DX2 ! ! A38 A(21,19,22) 111.0288 estimate D2E/DX2 ! ! A39 A(27,23,28) 107.8808 estimate D2E/DX2 ! ! A40 A(27,23,33) 114.92 estimate D2E/DX2 ! ! A41 A(27,23,39) 112.5813 estimate D2E/DX2 ! ! A42 A(28,23,33) 106.6653 estimate D2E/DX2 ! ! A43 A(28,23,39) 107.0618 estimate D2E/DX2 ! ! A44 A(33,23,39) 107.3079 estimate D2E/DX2 ! ! A45 A(25,24,32) 110.6236 estimate D2E/DX2 ! ! A46 A(25,24,33) 109.9519 estimate D2E/DX2 ! ! A47 A(25,24,34) 117.9942 estimate D2E/DX2 ! ! A48 A(32,24,33) 110.8811 estimate D2E/DX2 ! ! A49 A(32,24,34) 104.157 estimate D2E/DX2 ! ! A50 A(33,24,34) 102.8592 estimate D2E/DX2 ! ! A51 A(24,25,26) 107.8733 estimate D2E/DX2 ! ! A52 A(24,25,29) 109.8877 estimate D2E/DX2 ! ! A53 A(24,25,35) 113.0295 estimate D2E/DX2 ! ! A54 A(26,25,29) 110.9383 estimate D2E/DX2 ! ! A55 A(26,25,35) 110.4646 estimate D2E/DX2 ! ! A56 A(29,25,35) 104.6672 estimate D2E/DX2 ! ! A57 A(25,26,27) 112.5089 estimate D2E/DX2 ! ! A58 A(25,26,30) 108.994 estimate D2E/DX2 ! ! A59 A(25,26,37) 105.9613 estimate D2E/DX2 ! ! A60 A(27,26,30) 108.2481 estimate D2E/DX2 ! ! A61 A(27,26,37) 111.9332 estimate D2E/DX2 ! ! A62 A(30,26,37) 109.1202 estimate D2E/DX2 ! ! A63 A(11,27,23) 111.0679 estimate D2E/DX2 ! ! A64 A(11,27,26) 106.6955 estimate D2E/DX2 ! ! A65 A(11,27,31) 110.2573 estimate D2E/DX2 ! ! A66 A(23,27,26) 110.6347 estimate D2E/DX2 ! ! A67 A(23,27,31) 108.2543 estimate D2E/DX2 ! ! A68 A(26,27,31) 109.9363 estimate D2E/DX2 ! ! A69 A(23,33,24) 114.1985 estimate D2E/DX2 ! ! A70 A(24,34,46) 117.8599 estimate D2E/DX2 ! ! A71 A(25,35,36) 107.8479 estimate D2E/DX2 ! ! A72 A(26,37,38) 107.9071 estimate D2E/DX2 ! ! A73 A(23,39,40) 120.4859 estimate D2E/DX2 ! ! A74 A(23,39,41) 124.2436 estimate D2E/DX2 ! ! A75 A(40,39,41) 115.2409 estimate D2E/DX2 ! ! A76 A(39,40,85) 111.2892 estimate D2E/DX2 ! ! A77 A(46,42,47) 108.2312 estimate D2E/DX2 ! ! A78 A(46,42,52) 110.2302 estimate D2E/DX2 ! ! A79 A(46,42,58) 112.8539 estimate D2E/DX2 ! ! A80 A(47,42,52) 109.5264 estimate D2E/DX2 ! ! A81 A(47,42,58) 108.0241 estimate D2E/DX2 ! ! A82 A(52,42,58) 107.9191 estimate D2E/DX2 ! ! A83 A(44,43,51) 112.3775 estimate D2E/DX2 ! ! A84 A(44,43,52) 113.9981 estimate D2E/DX2 ! ! A85 A(44,43,53) 107.2855 estimate D2E/DX2 ! ! A86 A(51,43,52) 105.1942 estimate D2E/DX2 ! ! A87 A(51,43,53) 113.763 estimate D2E/DX2 ! ! A88 A(52,43,53) 104.0687 estimate D2E/DX2 ! ! A89 A(43,44,45) 110.0747 estimate D2E/DX2 ! ! A90 A(43,44,48) 108.0433 estimate D2E/DX2 ! ! A91 A(43,44,54) 111.6937 estimate D2E/DX2 ! ! A92 A(45,44,48) 109.4124 estimate D2E/DX2 ! ! A93 A(45,44,54) 107.1105 estimate D2E/DX2 ! ! A94 A(48,44,54) 110.4965 estimate D2E/DX2 ! ! A95 A(44,45,46) 111.7103 estimate D2E/DX2 ! ! A96 A(44,45,49) 109.3595 estimate D2E/DX2 ! ! A97 A(44,45,56) 109.329 estimate D2E/DX2 ! ! A98 A(46,45,49) 109.389 estimate D2E/DX2 ! ! A99 A(46,45,56) 111.9141 estimate D2E/DX2 ! ! A100 A(49,45,56) 104.897 estimate D2E/DX2 ! ! A101 A(34,46,42) 107.6499 estimate D2E/DX2 ! ! A102 A(34,46,45) 108.1658 estimate D2E/DX2 ! ! A103 A(34,46,50) 111.1918 estimate D2E/DX2 ! ! A104 A(42,46,45) 110.5471 estimate D2E/DX2 ! ! A105 A(42,46,50) 108.7471 estimate D2E/DX2 ! ! A106 A(45,46,50) 110.5042 estimate D2E/DX2 ! ! A107 A(42,52,43) 113.0961 estimate D2E/DX2 ! ! A108 A(43,53,69) 116.4788 estimate D2E/DX2 ! ! A109 A(44,54,55) 107.2931 estimate D2E/DX2 ! ! A110 A(45,56,57) 107.6837 estimate D2E/DX2 ! ! A111 A(42,58,59) 113.4979 estimate D2E/DX2 ! ! A112 A(42,58,60) 127.4806 estimate D2E/DX2 ! ! A113 A(59,58,60) 118.9264 estimate D2E/DX2 ! ! A114 A(58,59,61) 116.8347 estimate D2E/DX2 ! ! A115 A(59,61,62) 103.3307 estimate D2E/DX2 ! ! A116 A(59,61,63) 109.9104 estimate D2E/DX2 ! ! A117 A(59,61,64) 109.8046 estimate D2E/DX2 ! ! A118 A(62,61,63) 111.7179 estimate D2E/DX2 ! ! A119 A(62,61,64) 111.6709 estimate D2E/DX2 ! ! A120 A(63,61,64) 110.2018 estimate D2E/DX2 ! ! A121 A(69,65,70) 109.463 estimate D2E/DX2 ! ! A122 A(69,65,75) 112.8686 estimate D2E/DX2 ! ! A123 A(69,65,82) 111.144 estimate D2E/DX2 ! ! A124 A(70,65,75) 104.3672 estimate D2E/DX2 ! ! A125 A(70,65,82) 109.2629 estimate D2E/DX2 ! ! A126 A(75,65,82) 109.4817 estimate D2E/DX2 ! ! A127 A(67,66,74) 111.3909 estimate D2E/DX2 ! ! A128 A(67,66,75) 110.2536 estimate D2E/DX2 ! ! A129 A(67,66,76) 114.4057 estimate D2E/DX2 ! ! A130 A(74,66,75) 110.4793 estimate D2E/DX2 ! ! A131 A(74,66,76) 107.8089 estimate D2E/DX2 ! ! A132 A(75,66,76) 102.1115 estimate D2E/DX2 ! ! A133 A(66,67,68) 110.4058 estimate D2E/DX2 ! ! A134 A(66,67,71) 109.0588 estimate D2E/DX2 ! ! A135 A(66,67,78) 107.2041 estimate D2E/DX2 ! ! A136 A(68,67,71) 109.9645 estimate D2E/DX2 ! ! A137 A(68,67,78) 110.3828 estimate D2E/DX2 ! ! A138 A(71,67,78) 109.7741 estimate D2E/DX2 ! ! A139 A(67,68,69) 109.9277 estimate D2E/DX2 ! ! A140 A(67,68,72) 109.291 estimate D2E/DX2 ! ! A141 A(67,68,80) 111.4704 estimate D2E/DX2 ! ! A142 A(69,68,72) 108.6774 estimate D2E/DX2 ! ! A143 A(69,68,80) 112.6253 estimate D2E/DX2 ! ! A144 A(72,68,80) 104.6515 estimate D2E/DX2 ! ! A145 A(53,69,65) 108.4457 estimate D2E/DX2 ! ! A146 A(53,69,68) 108.9808 estimate D2E/DX2 ! ! A147 A(53,69,73) 111.352 estimate D2E/DX2 ! ! A148 A(65,69,68) 108.038 estimate D2E/DX2 ! ! A149 A(65,69,73) 110.0029 estimate D2E/DX2 ! ! A150 A(68,69,73) 109.9437 estimate D2E/DX2 ! ! A151 A(65,75,66) 114.2378 estimate D2E/DX2 ! ! A152 A(66,76,77) 108.2496 estimate D2E/DX2 ! ! A153 A(67,78,79) 106.5904 estimate D2E/DX2 ! ! A154 A(68,80,81) 108.3482 estimate D2E/DX2 ! ! A155 A(65,82,83) 112.1852 estimate D2E/DX2 ! ! A156 A(65,82,84) 129.2643 estimate D2E/DX2 ! ! A157 A(83,82,84) 118.5506 estimate D2E/DX2 ! ! A158 A(82,83,86) 116.909 estimate D2E/DX2 ! ! A159 A(83,86,87) 109.7745 estimate D2E/DX2 ! ! A160 A(83,86,88) 109.926 estimate D2E/DX2 ! ! A161 A(83,86,89) 103.6036 estimate D2E/DX2 ! ! A162 A(87,86,88) 110.1312 estimate D2E/DX2 ! ! A163 A(87,86,89) 111.5872 estimate D2E/DX2 ! ! A164 A(88,86,89) 111.6339 estimate D2E/DX2 ! ! D1 D(10,1,5,4) -1.9514 estimate D2E/DX2 ! ! D2 D(10,1,5,8) 179.0266 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 177.2073 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -1.8147 estimate D2E/DX2 ! ! D5 D(5,1,10,2) 2.3136 estimate D2E/DX2 ! ! D6 D(16,1,10,2) -176.9232 estimate D2E/DX2 ! ! D7 D(5,1,16,17) 133.3657 estimate D2E/DX2 ! ! D8 D(5,1,16,18) -45.0833 estimate D2E/DX2 ! ! D9 D(10,1,16,17) -47.3786 estimate D2E/DX2 ! ! D10 D(10,1,16,18) 134.1723 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 169.3762 estimate D2E/DX2 ! ! D12 D(9,2,3,6) 47.9247 estimate D2E/DX2 ! ! D13 D(9,2,3,12) -67.3292 estimate D2E/DX2 ! ! D14 D(10,2,3,4) 49.1289 estimate D2E/DX2 ! ! D15 D(10,2,3,6) -72.3226 estimate D2E/DX2 ! ! D16 D(10,2,3,12) 172.4235 estimate D2E/DX2 ! ! D17 D(11,2,3,4) -67.2382 estimate D2E/DX2 ! ! D18 D(11,2,3,6) 171.3104 estimate D2E/DX2 ! ! D19 D(11,2,3,12) 56.0564 estimate D2E/DX2 ! ! D20 D(3,2,10,1) -26.8479 estimate D2E/DX2 ! ! D21 D(9,2,10,1) -151.3547 estimate D2E/DX2 ! ! D22 D(11,2,10,1) 90.4464 estimate D2E/DX2 ! ! D23 D(3,2,11,27) -171.6856 estimate D2E/DX2 ! ! D24 D(9,2,11,27) -47.8422 estimate D2E/DX2 ! ! D25 D(10,2,11,27) 65.3796 estimate D2E/DX2 ! ! D26 D(2,3,4,5) -46.2253 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 73.5354 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -166.0261 estimate D2E/DX2 ! ! D29 D(6,3,4,5) 74.4581 estimate D2E/DX2 ! ! D30 D(6,3,4,7) -165.7812 estimate D2E/DX2 ! ! D31 D(6,3,4,14) -45.3428 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -169.9184 estimate D2E/DX2 ! ! D33 D(12,3,4,7) -50.1577 estimate D2E/DX2 ! ! D34 D(12,3,4,14) 70.2808 estimate D2E/DX2 ! ! D35 D(2,3,12,13) -55.3554 estimate D2E/DX2 ! ! D36 D(4,3,12,13) 67.8224 estimate D2E/DX2 ! ! D37 D(6,3,12,13) -173.1763 estimate D2E/DX2 ! ! D38 D(3,4,5,1) 25.1095 estimate D2E/DX2 ! ! D39 D(3,4,5,8) -155.8211 estimate D2E/DX2 ! ! D40 D(7,4,5,1) -94.6987 estimate D2E/DX2 ! ! D41 D(7,4,5,8) 84.3707 estimate D2E/DX2 ! ! D42 D(14,4,5,1) 146.3904 estimate D2E/DX2 ! ! D43 D(14,4,5,8) -34.5402 estimate D2E/DX2 ! ! D44 D(3,4,14,15) -50.7732 estimate D2E/DX2 ! ! D45 D(5,4,14,15) -171.8655 estimate D2E/DX2 ! ! D46 D(7,4,14,15) 69.4753 estimate D2E/DX2 ! ! D47 D(2,11,27,23) 104.9235 estimate D2E/DX2 ! ! D48 D(2,11,27,26) -134.425 estimate D2E/DX2 ! ! D49 D(2,11,27,31) -15.075 estimate D2E/DX2 ! ! D50 D(1,16,17,19) -0.7564 estimate D2E/DX2 ! ! D51 D(18,16,17,19) 177.8533 estimate D2E/DX2 ! ! D52 D(16,17,19,20) 74.0026 estimate D2E/DX2 ! ! D53 D(16,17,19,21) -167.4558 estimate D2E/DX2 ! ! D54 D(16,17,19,22) -48.275 estimate D2E/DX2 ! ! D55 D(28,23,27,11) -175.9196 estimate D2E/DX2 ! ! D56 D(28,23,27,26) 65.7841 estimate D2E/DX2 ! ! D57 D(28,23,27,31) -54.7374 estimate D2E/DX2 ! ! D58 D(33,23,27,11) 65.2536 estimate D2E/DX2 ! ! D59 D(33,23,27,26) -53.0427 estimate D2E/DX2 ! ! D60 D(33,23,27,31) -173.5642 estimate D2E/DX2 ! ! D61 D(39,23,27,11) -58.011 estimate D2E/DX2 ! ! D62 D(39,23,27,26) -176.3073 estimate D2E/DX2 ! ! D63 D(39,23,27,31) 63.1712 estimate D2E/DX2 ! ! D64 D(27,23,33,24) 9.8831 estimate D2E/DX2 ! ! D65 D(28,23,33,24) -109.621 estimate D2E/DX2 ! ! D66 D(39,23,33,24) 135.9179 estimate D2E/DX2 ! ! D67 D(27,23,39,40) 141.0992 estimate D2E/DX2 ! ! D68 D(27,23,39,41) -40.9776 estimate D2E/DX2 ! ! D69 D(28,23,39,40) -100.5104 estimate D2E/DX2 ! ! D70 D(28,23,39,41) 77.4129 estimate D2E/DX2 ! ! D71 D(33,23,39,40) 13.6849 estimate D2E/DX2 ! ! D72 D(33,23,39,41) -168.3919 estimate D2E/DX2 ! ! D73 D(32,24,25,26) 55.2759 estimate D2E/DX2 ! ! D74 D(32,24,25,29) -65.7853 estimate D2E/DX2 ! ! D75 D(32,24,25,35) 177.7046 estimate D2E/DX2 ! ! D76 D(33,24,25,26) -67.5286 estimate D2E/DX2 ! ! D77 D(33,24,25,29) 171.4102 estimate D2E/DX2 ! ! D78 D(33,24,25,35) 54.9001 estimate D2E/DX2 ! ! D79 D(34,24,25,26) 175.0124 estimate D2E/DX2 ! ! D80 D(34,24,25,29) 53.9512 estimate D2E/DX2 ! ! D81 D(34,24,25,35) -62.5588 estimate D2E/DX2 ! ! D82 D(25,24,33,23) 50.7716 estimate D2E/DX2 ! ! D83 D(32,24,33,23) -71.881 estimate D2E/DX2 ! ! D84 D(34,24,33,23) 177.2892 estimate D2E/DX2 ! ! D85 D(25,24,34,46) 57.1744 estimate D2E/DX2 ! ! D86 D(32,24,34,46) -179.7681 estimate D2E/DX2 ! ! D87 D(33,24,34,46) -64.0062 estimate D2E/DX2 ! ! D88 D(24,25,26,27) 22.1503 estimate D2E/DX2 ! ! D89 D(24,25,26,30) 142.2239 estimate D2E/DX2 ! ! D90 D(24,25,26,37) -100.4695 estimate D2E/DX2 ! ! D91 D(29,25,26,27) 142.5539 estimate D2E/DX2 ! ! D92 D(29,25,26,30) -97.3726 estimate D2E/DX2 ! ! D93 D(29,25,26,37) 19.934 estimate D2E/DX2 ! ! D94 D(35,25,26,27) -101.8415 estimate D2E/DX2 ! ! D95 D(35,25,26,30) 18.2321 estimate D2E/DX2 ! ! D96 D(35,25,26,37) 135.5387 estimate D2E/DX2 ! ! D97 D(24,25,35,36) -57.3495 estimate D2E/DX2 ! ! D98 D(26,25,35,36) 63.6204 estimate D2E/DX2 ! ! D99 D(29,25,35,36) -176.9103 estimate D2E/DX2 ! ! D100 D(25,26,27,11) -88.1105 estimate D2E/DX2 ! ! D101 D(25,26,27,23) 32.8178 estimate D2E/DX2 ! ! D102 D(25,26,27,31) 152.3314 estimate D2E/DX2 ! ! D103 D(30,26,27,11) 151.3857 estimate D2E/DX2 ! ! D104 D(30,26,27,23) -87.686 estimate D2E/DX2 ! ! D105 D(30,26,27,31) 31.8276 estimate D2E/DX2 ! ! D106 D(37,26,27,11) 31.0826 estimate D2E/DX2 ! ! D107 D(37,26,27,23) 152.0109 estimate D2E/DX2 ! ! D108 D(37,26,27,31) -88.4755 estimate D2E/DX2 ! ! D109 D(25,26,37,38) 157.068 estimate D2E/DX2 ! ! D110 D(27,26,37,38) 34.0832 estimate D2E/DX2 ! ! D111 D(30,26,37,38) -85.7101 estimate D2E/DX2 ! ! D112 D(24,34,46,42) 141.6469 estimate D2E/DX2 ! ! D113 D(24,34,46,45) -98.8786 estimate D2E/DX2 ! ! D114 D(24,34,46,50) 22.6286 estimate D2E/DX2 ! ! D115 D(23,39,40,85) -2.2319 estimate D2E/DX2 ! ! D116 D(41,39,40,85) 179.666 estimate D2E/DX2 ! ! D117 D(47,42,46,34) -164.5446 estimate D2E/DX2 ! ! D118 D(47,42,46,45) 77.5083 estimate D2E/DX2 ! ! D119 D(47,42,46,50) -43.9746 estimate D2E/DX2 ! ! D120 D(52,42,46,34) 75.6914 estimate D2E/DX2 ! ! D121 D(52,42,46,45) -42.2557 estimate D2E/DX2 ! ! D122 D(52,42,46,50) -163.7387 estimate D2E/DX2 ! ! D123 D(58,42,46,34) -45.0495 estimate D2E/DX2 ! ! D124 D(58,42,46,45) -162.9966 estimate D2E/DX2 ! ! D125 D(58,42,46,50) 75.5204 estimate D2E/DX2 ! ! D126 D(46,42,52,43) 68.9722 estimate D2E/DX2 ! ! D127 D(47,42,52,43) -50.0049 estimate D2E/DX2 ! ! D128 D(58,42,52,43) -167.3733 estimate D2E/DX2 ! ! D129 D(46,42,58,59) 140.8271 estimate D2E/DX2 ! ! D130 D(46,42,58,60) -42.7909 estimate D2E/DX2 ! ! D131 D(47,42,58,59) -99.5583 estimate D2E/DX2 ! ! D132 D(47,42,58,60) 76.8237 estimate D2E/DX2 ! ! D133 D(52,42,58,59) 18.7766 estimate D2E/DX2 ! ! D134 D(52,42,58,60) -164.8413 estimate D2E/DX2 ! ! D135 D(51,43,44,45) 86.5573 estimate D2E/DX2 ! ! D136 D(51,43,44,48) -32.863 estimate D2E/DX2 ! ! D137 D(51,43,44,54) -154.5934 estimate D2E/DX2 ! ! D138 D(52,43,44,45) -33.0165 estimate D2E/DX2 ! ! D139 D(52,43,44,48) -152.4368 estimate D2E/DX2 ! ! D140 D(52,43,44,54) 85.8328 estimate D2E/DX2 ! ! D141 D(53,43,44,45) -147.675 estimate D2E/DX2 ! ! D142 D(53,43,44,48) 92.9047 estimate D2E/DX2 ! ! D143 D(53,43,44,54) -28.8257 estimate D2E/DX2 ! ! D144 D(44,43,52,42) -28.0756 estimate D2E/DX2 ! ! D145 D(51,43,52,42) -151.6303 estimate D2E/DX2 ! ! D146 D(53,43,52,42) 88.4675 estimate D2E/DX2 ! ! D147 D(44,43,53,69) -147.0136 estimate D2E/DX2 ! ! D148 D(51,43,53,69) -22.0777 estimate D2E/DX2 ! ! D149 D(52,43,53,69) 91.8486 estimate D2E/DX2 ! ! D150 D(43,44,45,46) 55.2795 estimate D2E/DX2 ! ! D151 D(43,44,45,49) 176.5205 estimate D2E/DX2 ! ! D152 D(43,44,45,56) -69.1482 estimate D2E/DX2 ! ! D153 D(48,44,45,46) 173.8625 estimate D2E/DX2 ! ! D154 D(48,44,45,49) -64.8965 estimate D2E/DX2 ! ! D155 D(48,44,45,56) 49.4347 estimate D2E/DX2 ! ! D156 D(54,44,45,46) -66.3403 estimate D2E/DX2 ! ! D157 D(54,44,45,49) 54.9008 estimate D2E/DX2 ! ! D158 D(54,44,45,56) 169.232 estimate D2E/DX2 ! ! D159 D(43,44,54,55) 64.3817 estimate D2E/DX2 ! ! D160 D(45,44,54,55) -175.0222 estimate D2E/DX2 ! ! D161 D(48,44,54,55) -55.9221 estimate D2E/DX2 ! ! D162 D(44,45,46,34) -135.2811 estimate D2E/DX2 ! ! D163 D(44,45,46,42) -17.6504 estimate D2E/DX2 ! ! D164 D(44,45,46,50) 102.788 estimate D2E/DX2 ! ! D165 D(49,45,46,34) 103.495 estimate D2E/DX2 ! ! D166 D(49,45,46,42) -138.8744 estimate D2E/DX2 ! ! D167 D(49,45,46,50) -18.4359 estimate D2E/DX2 ! ! D168 D(56,45,46,34) -12.3123 estimate D2E/DX2 ! ! D169 D(56,45,46,42) 105.3184 estimate D2E/DX2 ! ! D170 D(56,45,46,50) -134.2431 estimate D2E/DX2 ! ! D171 D(44,45,56,57) 80.8077 estimate D2E/DX2 ! ! D172 D(46,45,56,57) -43.5008 estimate D2E/DX2 ! ! D173 D(49,45,56,57) -162.0099 estimate D2E/DX2 ! ! D174 D(43,53,69,65) 129.0638 estimate D2E/DX2 ! ! D175 D(43,53,69,68) -113.5549 estimate D2E/DX2 ! ! D176 D(43,53,69,73) 7.8951 estimate D2E/DX2 ! ! D177 D(42,58,59,61) 179.3035 estimate D2E/DX2 ! ! D178 D(60,58,59,61) 2.5834 estimate D2E/DX2 ! ! D179 D(58,59,61,62) -179.5328 estimate D2E/DX2 ! ! D180 D(58,59,61,63) -60.1734 estimate D2E/DX2 ! ! D181 D(58,59,61,64) 61.2128 estimate D2E/DX2 ! ! D182 D(70,65,69,53) -155.1178 estimate D2E/DX2 ! ! D183 D(70,65,69,68) 86.8992 estimate D2E/DX2 ! ! D184 D(70,65,69,73) -33.1208 estimate D2E/DX2 ! ! D185 D(75,65,69,53) 89.1176 estimate D2E/DX2 ! ! D186 D(75,65,69,68) -28.8654 estimate D2E/DX2 ! ! D187 D(75,65,69,73) -148.8854 estimate D2E/DX2 ! ! D188 D(82,65,69,53) -34.3321 estimate D2E/DX2 ! ! D189 D(82,65,69,68) -152.315 estimate D2E/DX2 ! ! D190 D(82,65,69,73) 87.6649 estimate D2E/DX2 ! ! D191 D(69,65,75,66) -35.5424 estimate D2E/DX2 ! ! D192 D(70,65,75,66) -154.3148 estimate D2E/DX2 ! ! D193 D(82,65,75,66) 88.8227 estimate D2E/DX2 ! ! D194 D(69,65,82,83) -107.5667 estimate D2E/DX2 ! ! D195 D(69,65,82,84) 72.399 estimate D2E/DX2 ! ! D196 D(70,65,82,83) 13.3368 estimate D2E/DX2 ! ! D197 D(70,65,82,84) -166.6975 estimate D2E/DX2 ! ! D198 D(75,65,82,83) 127.0677 estimate D2E/DX2 ! ! D199 D(75,65,82,84) -52.9666 estimate D2E/DX2 ! ! D200 D(74,66,67,68) 95.3091 estimate D2E/DX2 ! ! D201 D(74,66,67,71) -25.6181 estimate D2E/DX2 ! ! D202 D(74,66,67,78) -144.4124 estimate D2E/DX2 ! ! D203 D(75,66,67,68) -27.7193 estimate D2E/DX2 ! ! D204 D(75,66,67,71) -148.6465 estimate D2E/DX2 ! ! D205 D(75,66,67,78) 92.5591 estimate D2E/DX2 ! ! D206 D(76,66,67,68) -142.1136 estimate D2E/DX2 ! ! D207 D(76,66,67,71) 96.9592 estimate D2E/DX2 ! ! D208 D(76,66,67,78) -21.8352 estimate D2E/DX2 ! ! D209 D(67,66,75,65) 67.1394 estimate D2E/DX2 ! ! D210 D(74,66,75,65) -56.4201 estimate D2E/DX2 ! ! D211 D(76,66,75,65) -170.8798 estimate D2E/DX2 ! ! D212 D(67,66,76,77) 53.671 estimate D2E/DX2 ! ! D213 D(74,66,76,77) 178.1729 estimate D2E/DX2 ! ! D214 D(75,66,76,77) -65.418 estimate D2E/DX2 ! ! D215 D(66,67,68,69) -33.9361 estimate D2E/DX2 ! ! D216 D(66,67,68,72) 85.2597 estimate D2E/DX2 ! ! D217 D(66,67,68,80) -159.5493 estimate D2E/DX2 ! ! D218 D(71,67,68,69) 86.4497 estimate D2E/DX2 ! ! D219 D(71,67,68,72) -154.3545 estimate D2E/DX2 ! ! D220 D(71,67,68,80) -39.1635 estimate D2E/DX2 ! ! D221 D(78,67,68,69) -152.2878 estimate D2E/DX2 ! ! D222 D(78,67,68,72) -33.0919 estimate D2E/DX2 ! ! D223 D(78,67,68,80) 82.099 estimate D2E/DX2 ! ! D224 D(66,67,78,79) -175.757 estimate D2E/DX2 ! ! D225 D(68,67,78,79) -55.464 estimate D2E/DX2 ! ! D226 D(71,67,78,79) 65.9117 estimate D2E/DX2 ! ! D227 D(67,68,69,53) -54.0306 estimate D2E/DX2 ! ! D228 D(67,68,69,65) 63.6088 estimate D2E/DX2 ! ! D229 D(67,68,69,73) -176.334 estimate D2E/DX2 ! ! D230 D(72,68,69,53) -173.6013 estimate D2E/DX2 ! ! D231 D(72,68,69,65) -55.9619 estimate D2E/DX2 ! ! D232 D(72,68,69,73) 64.0953 estimate D2E/DX2 ! ! D233 D(80,68,69,53) 70.9216 estimate D2E/DX2 ! ! D234 D(80,68,69,65) -171.4391 estimate D2E/DX2 ! ! D235 D(80,68,69,73) -51.3818 estimate D2E/DX2 ! ! D236 D(67,68,80,81) 70.9907 estimate D2E/DX2 ! ! D237 D(69,68,80,81) -53.1143 estimate D2E/DX2 ! ! D238 D(72,68,80,81) -170.9905 estimate D2E/DX2 ! ! D239 D(65,82,83,86) -177.6977 estimate D2E/DX2 ! ! D240 D(84,82,83,86) 2.3325 estimate D2E/DX2 ! ! D241 D(82,83,86,87) -62.7113 estimate D2E/DX2 ! ! D242 D(82,83,86,88) 58.5778 estimate D2E/DX2 ! ! D243 D(82,83,86,89) 177.9969 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 509 maximum allowed number of steps= 534. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 10:40:12 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 C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.066833 -0.949869 -0.734680 2 6 0 5.600927 0.581209 0.400631 3 6 0 5.805192 1.544331 -0.781143 4 6 0 5.921229 0.758957 -2.100671 5 6 0 6.849430 -0.394868 -1.937995 6 1 0 6.737199 2.152922 -0.603568 7 1 0 4.899042 0.371422 -2.391683 8 1 0 7.332601 -0.776940 -2.850872 9 1 0 5.701596 1.092734 1.403084 10 8 0 6.508094 -0.509389 0.457758 11 8 0 4.320411 -0.009824 0.231381 12 8 0 4.764007 2.490694 -0.856577 13 1 0 3.927011 2.006538 -0.900430 14 8 0 6.422588 1.588866 -3.135277 15 1 0 5.877667 2.388389 -3.129631 16 6 0 7.936600 -2.137289 -0.540721 17 8 0 8.876730 -2.191787 0.447344 18 8 0 7.913151 -3.143976 -1.247904 19 6 0 9.032719 -1.064085 1.304734 20 1 0 8.176030 -1.013902 2.020344 21 1 0 9.992295 -1.272982 1.842167 22 1 0 9.102371 -0.120254 0.712894 23 6 0 2.776840 -0.061156 2.126482 24 6 0 1.478331 -0.492250 0.159735 25 6 0 1.796102 -1.984326 0.343303 26 6 0 3.289826 -2.108261 0.721272 27 6 0 3.858133 -0.802284 1.326369 28 1 0 2.505113 -0.701406 3.019328 29 1 0 1.573663 -2.544567 -0.611113 30 1 0 3.408637 -2.931433 1.483112 31 1 0 4.710898 -1.040833 2.022542 32 1 0 2.176157 -0.026743 -0.598716 33 8 0 1.567409 0.183798 1.416530 34 8 0 0.199174 -0.143155 -0.292071 35 8 0 0.987106 -2.605146 1.318915 36 1 0 1.105612 -2.126521 2.150303 37 8 0 3.961739 -2.475906 -0.465850 38 1 0 4.889708 -2.214361 -0.375936 39 6 0 3.261965 1.272350 2.665779 40 8 0 2.443896 2.345781 2.674794 41 8 0 4.381060 1.459384 3.151619 42 6 0 -1.968039 0.543908 0.471555 43 6 0 -3.482218 -0.516193 -1.020672 44 6 0 -3.033450 -1.805601 -0.295209 45 6 0 -1.496038 -1.853479 -0.204219 46 6 0 -0.924115 -0.588467 0.472419 47 1 0 -2.720593 0.332328 1.289923 48 1 0 -3.400481 -2.686716 -0.891376 49 1 0 -1.184156 -2.765906 0.382656 50 1 0 -0.631402 -0.808309 1.533131 51 1 0 -3.508470 -0.640668 -2.138264 52 8 0 -2.637369 0.598372 -0.790781 53 8 0 -4.723268 -0.128616 -0.460549 54 8 0 -3.529547 -1.861021 1.025128 55 1 0 -4.497593 -1.911467 0.967876 56 8 0 -0.957435 -2.050191 -1.494430 57 1 0 -0.946000 -1.192036 -1.942286 58 6 0 -1.361684 1.899935 0.734257 59 8 0 -1.909477 2.894422 -0.017349 60 8 0 -0.503446 2.188410 1.570335 61 6 0 -1.396896 4.215033 0.186066 62 1 0 -1.998324 4.836966 -0.522273 63 1 0 -1.556501 4.525654 1.246413 64 1 0 -0.309409 4.241208 -0.063701 65 6 0 -7.011740 -0.211546 -1.223079 66 6 0 -7.122185 0.795626 0.946070 67 6 0 -6.245660 2.016711 0.586341 68 6 0 -5.841078 1.968403 -0.898755 69 6 0 -5.649420 0.507614 -1.342881 70 1 0 -7.600349 -0.064100 -2.176097 71 1 0 -5.326722 2.013101 1.235066 72 1 0 -6.659480 2.431935 -1.523627 73 1 0 -5.289868 0.474589 -2.406033 74 1 0 -6.504769 -0.038527 1.384284 75 8 0 -7.835938 0.337082 -0.213108 76 8 0 -8.154941 1.071745 1.834092 77 1 0 -8.673531 1.808582 1.476893 78 8 0 -7.014141 3.176352 0.850689 79 1 0 -6.484622 3.930514 0.559714 80 8 0 -4.708623 2.763090 -1.149754 81 1 0 -3.936346 2.329257 -0.751543 82 6 0 -6.826515 -1.697085 -0.973758 83 8 0 -7.141529 -2.446978 -2.070098 84 8 0 -6.445744 -2.274968 0.045046 85 1 0 1.578687 2.135598 2.273538 86 6 0 -7.051539 -3.866949 -1.930352 87 1 0 -5.996252 -4.158885 -1.711897 88 1 0 -7.723657 -4.211734 -1.108226 89 1 0 -7.386911 -4.250815 -2.925170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1269603 0.0235656 0.0220180 Leave Link 202 at Thu Mar 27 10:40:12 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7809.4734654305 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 10:40:12 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= 841 RedAO= T EigKep= 9.75D-04 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 730 730 730 730 730 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 10:40:14 2014, MaxMem= 1048576000 cpu: 20.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 10:40:15 2014, MaxMem= 1048576000 cpu: 1.1 (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= -2856.78754731213 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Mar 27 10:40:18 2014, MaxMem= 1048576000 cpu: 29.8 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2855.86106349108 DIIS: error= 1.79D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2855.86106349108 IErMin= 1 ErrMin= 1.79D-02 ErrMax= 1.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D+00 BMatP= 1.37D+00 IDIUse=3 WtCom= 8.21D-01 WtEn= 1.79D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.180 Goal= None Shift= 0.000 GapD= 0.180 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.11D-03 MaxDP=2.09D-01 OVMax= 3.01D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.55D-03 CP: 9.95D-01 E= -2856.08361708904 Delta-E= -0.222553597958 Rises=F Damp=T DIIS: error= 1.02D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.08361708904 IErMin= 2 ErrMin= 1.02D-02 ErrMax= 1.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-01 BMatP= 1.37D+00 IDIUse=3 WtCom= 8.98D-01 WtEn= 1.02D-01 Coeff-Com: 0.239D+00 0.761D+00 Coeff-En: 0.391D+00 0.609D+00 Coeff: 0.254D+00 0.746D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=9.63D-04 MaxDP=8.03D-02 DE=-2.23D-01 OVMax= 2.02D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 8.09D-04 CP: 9.89D-01 6.67D-01 E= -2856.76230733622 Delta-E= -0.678690247183 Rises=F Damp=F DIIS: error= 1.32D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.76230733622 IErMin= 2 ErrMin= 1.02D-02 ErrMax= 1.32D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-01 BMatP= 2.43D-01 IDIUse=3 WtCom= 8.68D-01 WtEn= 1.32D-01 Coeff-Com: 0.803D-01 0.450D+00 0.470D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.697D-01 0.390D+00 0.540D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.33D-04 MaxDP=6.47D-02 DE=-6.79D-01 OVMax= 1.22D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 3.53D-04 CP: 9.92D-01 7.76D-01 3.87D-01 E= -2856.86017458695 Delta-E= -0.097867250730 Rises=F Damp=F DIIS: error= 7.89D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.86017458695 IErMin= 4 ErrMin= 7.89D-03 ErrMax= 7.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-02 BMatP= 1.67D-01 IDIUse=3 WtCom= 9.21D-01 WtEn= 7.89D-02 Coeff-Com: 0.146D-01 0.118D+00 0.366D+00 0.501D+00 Coeff-En: 0.000D+00 0.000D+00 0.272D+00 0.728D+00 Coeff: 0.135D-01 0.109D+00 0.358D+00 0.519D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.61D-04 MaxDP=3.26D-02 DE=-9.79D-02 OVMax= 5.90D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.23D-04 CP: 9.92D-01 7.39D-01 5.51D-01 4.92D-01 E= -2856.89928269458 Delta-E= -0.039108107630 Rises=F Damp=F DIIS: error= 1.96D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.89928269458 IErMin= 5 ErrMin= 1.96D-03 ErrMax= 1.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-03 BMatP= 5.49D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.96D-02 Coeff-Com: 0.268D-02 0.191D-01 0.153D+00 0.305D+00 0.520D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.544D-02 0.995D+00 Coeff: 0.262D-02 0.187D-01 0.150D+00 0.299D+00 0.530D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.84D-05 MaxDP=8.20D-03 DE=-3.91D-02 OVMax= 1.53D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 3.57D-05 CP: 9.92D-01 7.40D-01 5.62D-01 5.77D-01 4.98D-01 E= -2856.90193521983 Delta-E= -0.002652525251 Rises=F Damp=F DIIS: error= 6.94D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.90193521983 IErMin= 6 ErrMin= 6.94D-04 ErrMax= 6.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-04 BMatP= 3.46D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.94D-03 Coeff-Com: 0.388D-03-0.575D-04 0.517D-01 0.120D+00 0.300D+00 0.527D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.385D-03-0.571D-04 0.513D-01 0.120D+00 0.298D+00 0.530D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=2.57D-03 DE=-2.65D-03 OVMax= 4.70D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.36D-05 CP: 9.92D-01 7.40D-01 5.62D-01 5.78D-01 5.59D-01 CP: 5.65D-01 E= -2856.90211175783 Delta-E= -0.000176537998 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.90211175783 IErMin= 7 ErrMin= 2.29D-04 ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-05 BMatP= 2.80D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 Coeff-Com: 0.103D-04-0.215D-02 0.184D-01 0.471D-01 0.147D+00 0.358D+00 Coeff-Com: 0.431D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.139D+00 Coeff-En: 0.861D+00 Coeff: 0.103D-04-0.214D-02 0.184D-01 0.470D-01 0.147D+00 0.358D+00 Coeff: 0.432D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=8.55D-06 MaxDP=1.15D-03 DE=-1.77D-04 OVMax= 1.63D-03 Cycle 8 Pass 0 IDiag 1: RMSU= 4.13D-06 CP: 9.92D-01 7.39D-01 5.61D-01 5.79D-01 5.66D-01 CP: 6.12D-01 4.73D-01 E= -2856.90215400880 Delta-E= -0.000042250967 Rises=F Damp=F DIIS: error= 5.56D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.90215400880 IErMin= 8 ErrMin= 5.56D-05 ErrMax= 5.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 5.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-04-0.122D-02 0.512D-02 0.133D-01 0.524D-01 0.143D+00 Coeff-Com: 0.238D+00 0.549D+00 Coeff: 0.303D-04-0.122D-02 0.512D-02 0.133D-01 0.524D-01 0.143D+00 Coeff: 0.238D+00 0.549D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=2.58D-04 DE=-4.23D-05 OVMax= 3.22D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -2856.90193008771 Delta-E= 0.000223921084 Rises=F Damp=F DIIS: error= 6.76D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.90193008771 IErMin= 1 ErrMin= 6.76D-05 ErrMax= 6.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-06 BMatP= 7.94D-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=2.17D-06 MaxDP=2.58D-04 DE= 2.24D-04 OVMax= 3.03D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.43D-05 CP: 1.00D+00 E= -2856.90193641966 Delta-E= -0.000006331944 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.90193641966 IErMin= 2 ErrMin= 1.88D-05 ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 7.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D+00 0.836D+00 Coeff: 0.164D+00 0.836D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=2.59D-04 DE=-6.33D-06 OVMax= 4.93D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.78D-06 CP: 1.00D+00 1.01D+00 E= -2856.90193495218 Delta-E= 0.000001467477 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.90193641966 IErMin= 2 ErrMin= 1.88D-05 ErrMax= 3.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-06 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-02 0.621D+00 0.384D+00 Coeff: -0.455D-02 0.621D+00 0.384D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=1.75D-04 DE= 1.47D-06 OVMax= 3.31D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 4.03D-07 CP: 1.00D+00 1.01D+00 3.83D-01 E= -2856.90193730214 Delta-E= -0.000002349963 Rises=F Damp=F DIIS: error= 4.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.90193730214 IErMin= 4 ErrMin= 4.34D-06 ErrMax= 4.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-08 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-02 0.368D+00 0.238D+00 0.400D+00 Coeff: -0.592D-02 0.368D+00 0.238D+00 0.400D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=2.94D-05 DE=-2.35D-06 OVMax= 2.29D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.01D+00 3.95D-01 5.61D-01 E= -2856.90193733416 Delta-E= -0.000000032020 Rises=F Damp=F DIIS: error= 7.95D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.90193733416 IErMin= 5 ErrMin= 7.95D-07 ErrMax= 7.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 4.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-02 0.136D+00 0.891D-01 0.199D+00 0.578D+00 Coeff: -0.254D-02 0.136D+00 0.891D-01 0.199D+00 0.578D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.09D-08 MaxDP=4.40D-06 DE=-3.20D-08 OVMax= 8.41D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 4.43D-08 CP: 1.00D+00 1.01D+00 3.96D-01 5.70D-01 8.02D-01 E= -2856.90193733489 Delta-E= -0.000000000729 Rises=F Damp=F DIIS: error= 4.70D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.90193733489 IErMin= 6 ErrMin= 4.70D-07 ErrMax= 4.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-03 0.302D-01 0.200D-01 0.614D-01 0.334D+00 0.555D+00 Coeff: -0.677D-03 0.302D-01 0.200D-01 0.614D-01 0.334D+00 0.555D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=2.89D-06 DE=-7.29D-10 OVMax= 5.67D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 1.00D+00 1.01D+00 3.95D-01 5.79D-01 8.47D-01 CP: 6.99D-01 E= -2856.90193733465 Delta-E= 0.000000000238 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.90193733489 IErMin= 7 ErrMin= 2.35D-07 ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 2.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.607D-04-0.110D-02-0.558D-03 0.894D-02 0.127D+00 0.365D+00 Coeff-Com: 0.500D+00 Coeff: -0.607D-04-0.110D-02-0.558D-03 0.894D-02 0.127D+00 0.365D+00 Coeff: 0.500D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=8.41D-09 MaxDP=1.10D-06 DE= 2.38D-10 OVMax= 1.88D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 4.76D-09 CP: 1.00D+00 1.01D+00 3.95D-01 5.81D-01 8.56D-01 CP: 7.36D-01 5.84D-01 E= -2856.90193733494 Delta-E= -0.000000000282 Rises=F Damp=F DIIS: error= 6.13D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.90193733494 IErMin= 8 ErrMin= 6.13D-08 ErrMax= 6.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-12 BMatP= 4.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-04-0.347D-02-0.220D-02-0.455D-03 0.434D-01 0.163D+00 Coeff-Com: 0.290D+00 0.510D+00 Coeff: 0.253D-04-0.347D-02-0.220D-02-0.455D-03 0.434D-01 0.163D+00 Coeff: 0.290D+00 0.510D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.50D-09 MaxDP=2.90D-07 DE=-2.82D-10 OVMax= 4.19D-07 SCF Done: E(RB3LYP) = -2856.90193733 A.U. after 16 cycles NFock= 16 Conv=0.25D-08 -V/T= 2.0089 KE= 2.831801149288D+03 PE=-2.230973356705D+04 EE= 8.811557015001D+03 Leave Link 502 at Thu Mar 27 10:44:13 2014, MaxMem= 1048576000 cpu: 1862.7 (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 -- -19.21811 -19.21734 -19.21143 -19.20272 -19.20064 Alpha occ. eigenvalues -- -19.19840 -19.19753 -19.19218 -19.19030 -19.18579 Alpha occ. eigenvalues -- -19.17895 -19.17878 -19.16869 -19.16479 -19.16253 Alpha occ. eigenvalues -- -19.16198 -19.16157 -19.16074 -19.16052 -19.15796 Alpha occ. eigenvalues -- -19.15147 -19.14709 -19.14657 -19.13931 -10.34784 Alpha occ. eigenvalues -- -10.33906 -10.33822 -10.33005 -10.32342 -10.31854 Alpha occ. eigenvalues -- -10.31791 -10.29759 -10.29086 -10.28845 -10.28482 Alpha occ. eigenvalues -- -10.28288 -10.27646 -10.27486 -10.27206 -10.26870 Alpha occ. eigenvalues -- -10.26744 -10.26691 -10.26414 -10.26195 -10.26126 Alpha occ. eigenvalues -- -10.25885 -10.25561 -10.25268 -10.25201 -10.24980 Alpha occ. eigenvalues -- -10.22029 -1.13321 -1.12877 -1.12047 -1.11966 Alpha occ. eigenvalues -- -1.11103 -1.10241 -1.10199 -1.08297 -1.06940 Alpha occ. eigenvalues -- -1.06199 -1.05649 -1.05525 -1.04606 -1.04270 Alpha occ. eigenvalues -- -1.03695 -1.03671 -1.03314 -1.03074 -1.02747 Alpha occ. eigenvalues -- -1.02501 -1.02346 -1.01511 -1.01188 -1.00531 Alpha occ. eigenvalues -- -0.83105 -0.82567 -0.82483 -0.81007 -0.78726 Alpha occ. eigenvalues -- -0.78602 -0.78069 -0.77563 -0.74243 -0.73407 Alpha occ. eigenvalues -- -0.72382 -0.70647 -0.69366 -0.68883 -0.68693 Alpha occ. eigenvalues -- -0.67503 -0.67411 -0.65720 -0.64661 -0.62379 Alpha occ. eigenvalues -- -0.61742 -0.60926 -0.60544 -0.60533 -0.59300 Alpha occ. eigenvalues -- -0.58499 -0.58024 -0.57129 -0.56730 -0.56321 Alpha occ. eigenvalues -- -0.56254 -0.55758 -0.55362 -0.54777 -0.54575 Alpha occ. eigenvalues -- -0.54155 -0.53452 -0.52913 -0.52425 -0.52167 Alpha occ. eigenvalues -- -0.51780 -0.51315 -0.50817 -0.50661 -0.50378 Alpha occ. eigenvalues -- -0.50253 -0.49653 -0.49212 -0.49115 -0.48979 Alpha occ. eigenvalues -- -0.48832 -0.48590 -0.48257 -0.47963 -0.47099 Alpha occ. eigenvalues -- -0.46804 -0.46543 -0.46383 -0.45884 -0.45729 Alpha occ. eigenvalues -- -0.45089 -0.44710 -0.44343 -0.44130 -0.43740 Alpha occ. eigenvalues -- -0.43235 -0.43042 -0.42931 -0.42461 -0.42377 Alpha occ. eigenvalues -- -0.42308 -0.42038 -0.41785 -0.41269 -0.41139 Alpha occ. eigenvalues -- -0.40733 -0.40213 -0.39910 -0.39531 -0.39328 Alpha occ. eigenvalues -- -0.38545 -0.37967 -0.37704 -0.37463 -0.37318 Alpha occ. eigenvalues -- -0.37022 -0.36729 -0.36411 -0.36355 -0.36189 Alpha occ. eigenvalues -- -0.35968 -0.35699 -0.35541 -0.35114 -0.34574 Alpha occ. eigenvalues -- -0.34227 -0.34017 -0.32891 -0.32316 -0.32252 Alpha occ. eigenvalues -- -0.32038 -0.31728 -0.31532 -0.31391 -0.31062 Alpha occ. eigenvalues -- -0.30687 -0.30402 -0.30059 -0.29730 -0.29610 Alpha occ. eigenvalues -- -0.29138 -0.28849 -0.28686 -0.28370 -0.28159 Alpha occ. eigenvalues -- -0.27828 -0.27647 -0.26956 -0.26680 -0.26041 Alpha occ. eigenvalues -- -0.25523 Alpha virt. eigenvalues -- -0.05186 -0.02833 -0.02715 -0.02650 0.01970 Alpha virt. eigenvalues -- 0.02952 0.03730 0.04132 0.04775 0.05690 Alpha virt. eigenvalues -- 0.05972 0.06549 0.07038 0.07218 0.08195 Alpha virt. eigenvalues -- 0.08307 0.08501 0.08860 0.09058 0.09360 Alpha virt. eigenvalues -- 0.09436 0.10514 0.10899 0.10986 0.11674 Alpha virt. eigenvalues -- 0.11732 0.12023 0.12111 0.12388 0.12413 Alpha virt. eigenvalues -- 0.12665 0.12776 0.12936 0.13080 0.13493 Alpha virt. eigenvalues -- 0.13807 0.13906 0.14034 0.14184 0.14301 Alpha virt. eigenvalues -- 0.14456 0.14731 0.14882 0.15030 0.15331 Alpha virt. eigenvalues -- 0.15577 0.15714 0.16357 0.16565 0.16956 Alpha virt. eigenvalues -- 0.17123 0.17510 0.17982 0.18084 0.18705 Alpha virt. eigenvalues -- 0.19036 0.19295 0.19535 0.19892 0.20284 Alpha virt. eigenvalues -- 0.20373 0.20941 0.21066 0.21496 0.21722 Alpha virt. eigenvalues -- 0.22316 0.22504 0.22990 0.23740 0.24313 Alpha virt. eigenvalues -- 0.24996 0.25137 0.25306 0.26286 0.26730 Alpha virt. eigenvalues -- 0.27085 0.27926 0.28323 0.29101 0.29980 Alpha virt. eigenvalues -- 0.30319 0.31015 0.31250 0.31471 0.32194 Alpha virt. eigenvalues -- 0.32826 0.33124 0.34812 0.35053 0.35561 Alpha virt. eigenvalues -- 0.36545 0.36853 0.37496 0.38004 0.38956 Alpha virt. eigenvalues -- 0.40675 0.41187 0.46346 0.47442 0.48608 Alpha virt. eigenvalues -- 0.49066 0.49182 0.49492 0.49941 0.50077 Alpha virt. eigenvalues -- 0.50549 0.51485 0.51745 0.51992 0.52373 Alpha virt. eigenvalues -- 0.52515 0.52780 0.53124 0.53636 0.53776 Alpha virt. eigenvalues -- 0.54569 0.54718 0.55110 0.55283 0.55536 Alpha virt. eigenvalues -- 0.55681 0.56051 0.56284 0.56603 0.57089 Alpha virt. eigenvalues -- 0.57449 0.57686 0.57774 0.57900 0.58228 Alpha virt. eigenvalues -- 0.58774 0.58974 0.59270 0.59381 0.59742 Alpha virt. eigenvalues -- 0.59836 0.60437 0.60939 0.61509 0.61986 Alpha virt. eigenvalues -- 0.62397 0.62826 0.63979 0.64078 0.64298 Alpha virt. eigenvalues -- 0.64732 0.65163 0.65351 0.66018 0.66482 Alpha virt. eigenvalues -- 0.66673 0.67546 0.68190 0.68541 0.69061 Alpha virt. eigenvalues -- 0.69710 0.70005 0.70561 0.71133 0.71894 Alpha virt. eigenvalues -- 0.72360 0.72504 0.73017 0.73143 0.73509 Alpha virt. eigenvalues -- 0.73516 0.73803 0.74789 0.75042 0.75901 Alpha virt. eigenvalues -- 0.76155 0.76436 0.77336 0.77532 0.77595 Alpha virt. eigenvalues -- 0.78189 0.78436 0.78636 0.78977 0.79407 Alpha virt. eigenvalues -- 0.79759 0.80168 0.80487 0.80606 0.80891 Alpha virt. eigenvalues -- 0.81025 0.81627 0.81923 0.82027 0.82501 Alpha virt. eigenvalues -- 0.82600 0.83139 0.83267 0.84003 0.84195 Alpha virt. eigenvalues -- 0.84379 0.84386 0.85086 0.85249 0.85621 Alpha virt. eigenvalues -- 0.85761 0.86088 0.86266 0.86622 0.87168 Alpha virt. eigenvalues -- 0.87495 0.87623 0.88257 0.88330 0.88731 Alpha virt. eigenvalues -- 0.89251 0.89337 0.89686 0.90321 0.91062 Alpha virt. eigenvalues -- 0.91489 0.91540 0.92567 0.92944 0.93283 Alpha virt. eigenvalues -- 0.93498 0.93727 0.94268 0.94359 0.94955 Alpha virt. eigenvalues -- 0.95197 0.95589 0.96258 0.97037 0.97815 Alpha virt. eigenvalues -- 0.98086 0.98299 0.99178 0.99449 0.99755 Alpha virt. eigenvalues -- 1.00331 1.00991 1.01385 1.01886 1.02539 Alpha virt. eigenvalues -- 1.03296 1.03501 1.04095 1.04447 1.05039 Alpha virt. eigenvalues -- 1.05458 1.05663 1.06112 1.06877 1.07058 Alpha virt. eigenvalues -- 1.07502 1.07661 1.08086 1.08814 1.08988 Alpha virt. eigenvalues -- 1.09309 1.10011 1.10182 1.10764 1.11323 Alpha virt. eigenvalues -- 1.11670 1.11933 1.12575 1.13037 1.13414 Alpha virt. eigenvalues -- 1.13911 1.14366 1.15346 1.15687 1.16121 Alpha virt. eigenvalues -- 1.16566 1.17218 1.17879 1.18648 1.18715 Alpha virt. eigenvalues -- 1.19518 1.20108 1.20198 1.20886 1.21344 Alpha virt. eigenvalues -- 1.23214 1.23444 1.24271 1.24805 1.25672 Alpha virt. eigenvalues -- 1.26265 1.26727 1.27320 1.28446 1.29163 Alpha virt. eigenvalues -- 1.29739 1.30247 1.30707 1.31267 1.32137 Alpha virt. eigenvalues -- 1.33017 1.33145 1.34540 1.34867 1.36093 Alpha virt. eigenvalues -- 1.36131 1.36252 1.37184 1.37508 1.38745 Alpha virt. eigenvalues -- 1.39154 1.39831 1.40058 1.40866 1.41237 Alpha virt. eigenvalues -- 1.41403 1.42425 1.42646 1.42970 1.44059 Alpha virt. eigenvalues -- 1.44331 1.45086 1.46904 1.47047 1.47609 Alpha virt. eigenvalues -- 1.48115 1.48768 1.49176 1.49854 1.49974 Alpha virt. eigenvalues -- 1.50052 1.51234 1.52007 1.53070 1.54065 Alpha virt. eigenvalues -- 1.55528 1.55766 1.56028 1.56623 1.57149 Alpha virt. eigenvalues -- 1.57531 1.58457 1.58594 1.59037 1.59967 Alpha virt. eigenvalues -- 1.60741 1.61313 1.61615 1.62025 1.62475 Alpha virt. eigenvalues -- 1.63362 1.63930 1.64203 1.64366 1.65132 Alpha virt. eigenvalues -- 1.65296 1.66569 1.67035 1.67271 1.68268 Alpha virt. eigenvalues -- 1.68743 1.69463 1.69852 1.70274 1.70347 Alpha virt. eigenvalues -- 1.71010 1.71472 1.71815 1.72423 1.73192 Alpha virt. eigenvalues -- 1.73501 1.74291 1.74460 1.74773 1.74946 Alpha virt. eigenvalues -- 1.75612 1.76073 1.76148 1.77143 1.77391 Alpha virt. eigenvalues -- 1.77783 1.78166 1.78564 1.78989 1.79529 Alpha virt. eigenvalues -- 1.79776 1.80178 1.80532 1.80871 1.81112 Alpha virt. eigenvalues -- 1.81604 1.81613 1.82128 1.82218 1.82626 Alpha virt. eigenvalues -- 1.82833 1.83008 1.83362 1.83846 1.84147 Alpha virt. eigenvalues -- 1.84609 1.85251 1.85532 1.85664 1.86153 Alpha virt. eigenvalues -- 1.86705 1.87189 1.87406 1.88446 1.89093 Alpha virt. eigenvalues -- 1.89601 1.89840 1.90307 1.91483 1.91913 Alpha virt. eigenvalues -- 1.92706 1.93092 1.93517 1.94109 1.94856 Alpha virt. eigenvalues -- 1.94949 1.95596 1.95690 1.95934 1.96618 Alpha virt. eigenvalues -- 1.96906 1.97608 1.97821 1.97998 1.98888 Alpha virt. eigenvalues -- 1.99306 2.00052 2.00168 2.00940 2.01243 Alpha virt. eigenvalues -- 2.01561 2.02221 2.02564 2.03144 2.03845 Alpha virt. eigenvalues -- 2.04277 2.05023 2.05295 2.05600 2.06019 Alpha virt. eigenvalues -- 2.06243 2.06928 2.07109 2.08351 2.08477 Alpha virt. eigenvalues -- 2.09326 2.09566 2.10097 2.10492 2.10715 Alpha virt. eigenvalues -- 2.11222 2.11449 2.11845 2.12298 2.12755 Alpha virt. eigenvalues -- 2.13535 2.13815 2.14344 2.14858 2.15561 Alpha virt. eigenvalues -- 2.15783 2.16181 2.16754 2.17537 2.17622 Alpha virt. eigenvalues -- 2.18731 2.19669 2.20191 2.20774 2.21595 Alpha virt. eigenvalues -- 2.22692 2.23205 2.24126 2.24450 2.24625 Alpha virt. eigenvalues -- 2.25119 2.25465 2.25916 2.26194 2.26535 Alpha virt. eigenvalues -- 2.26740 2.27750 2.28846 2.29419 2.30730 Alpha virt. eigenvalues -- 2.31017 2.31237 2.32454 2.33014 2.33300 Alpha virt. eigenvalues -- 2.34264 2.35034 2.36275 2.37009 2.37268 Alpha virt. eigenvalues -- 2.37849 2.39582 2.39931 2.41518 2.42189 Alpha virt. eigenvalues -- 2.42384 2.43189 2.43485 2.44046 2.44414 Alpha virt. eigenvalues -- 2.46404 2.46576 2.47357 2.47452 2.47751 Alpha virt. eigenvalues -- 2.48188 2.48304 2.49259 2.49965 2.50186 Alpha virt. eigenvalues -- 2.51211 2.52118 2.52709 2.53174 2.53509 Alpha virt. eigenvalues -- 2.53853 2.54429 2.55224 2.55754 2.57047 Alpha virt. eigenvalues -- 2.57670 2.59079 2.59759 2.60004 2.60459 Alpha virt. eigenvalues -- 2.61075 2.61848 2.62002 2.62886 2.64110 Alpha virt. eigenvalues -- 2.64334 2.64682 2.65060 2.66392 2.67654 Alpha virt. eigenvalues -- 2.68089 2.68538 2.68922 2.69823 2.70980 Alpha virt. eigenvalues -- 2.72053 2.72762 2.73519 2.74195 2.75816 Alpha virt. eigenvalues -- 2.76593 2.77884 2.78311 2.79414 2.80372 Alpha virt. eigenvalues -- 2.81128 2.82622 2.83323 2.84532 2.85298 Alpha virt. eigenvalues -- 2.85989 2.86143 2.86447 2.87377 2.88669 Alpha virt. eigenvalues -- 2.88764 2.89752 2.91958 2.92564 2.92859 Alpha virt. eigenvalues -- 2.93251 2.94151 2.95471 2.96785 2.97626 Alpha virt. eigenvalues -- 2.98314 2.98723 2.99749 3.01040 3.01321 Alpha virt. eigenvalues -- 3.01774 3.03866 3.05633 3.06742 3.06818 Alpha virt. eigenvalues -- 3.08330 3.09082 3.09762 3.10826 3.11112 Alpha virt. eigenvalues -- 3.15029 3.16904 3.17506 3.24833 3.73975 Alpha virt. eigenvalues -- 3.75171 3.77488 3.83210 3.89448 3.91355 Alpha virt. eigenvalues -- 3.92610 3.93274 3.96525 3.98708 3.99268 Alpha virt. eigenvalues -- 4.00485 4.03631 4.04892 4.05477 4.12059 Alpha virt. eigenvalues -- 4.15057 4.16222 4.17367 4.20556 4.21227 Alpha virt. eigenvalues -- 4.21864 4.23944 4.24249 4.26346 4.27416 Alpha virt. eigenvalues -- 4.27988 4.29968 4.30967 4.33230 4.34495 Alpha virt. eigenvalues -- 4.34849 4.38014 4.42281 4.43110 4.44924 Alpha virt. eigenvalues -- 4.47298 4.49439 4.51290 4.53647 4.58278 Alpha virt. eigenvalues -- 4.60210 4.61686 4.63880 4.65865 4.69013 Alpha virt. eigenvalues -- 4.73494 4.76140 4.81663 4.87179 4.95463 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.259091 2 C 0.294676 3 C 0.055244 4 C 0.107637 5 C -0.168449 6 H 0.172280 7 H 0.146533 8 H 0.195422 9 H 0.210874 10 O -0.527880 11 O -0.520260 12 O -0.625258 13 H 0.406418 14 O -0.631721 15 H 0.403554 16 C 0.534524 17 O -0.414878 18 O -0.439555 19 C -0.218972 20 H 0.172007 21 H 0.170058 22 H 0.153262 23 C 0.039560 24 C 0.335222 25 C 0.068926 26 C 0.137705 27 C 0.030933 28 H 0.160545 29 H 0.205863 30 H 0.141417 31 H 0.184771 32 H 0.157552 33 O -0.523267 34 O -0.511428 35 O -0.622949 36 H 0.403585 37 O -0.629148 38 H 0.417625 39 C 0.587497 40 O -0.571921 41 O -0.474780 42 C -0.010606 43 C 0.335495 44 C 0.056697 45 C 0.109041 46 C 0.122700 47 H 0.210432 48 H 0.141203 49 H 0.188821 50 H 0.157704 51 H 0.150197 52 O -0.511031 53 O -0.515456 54 O -0.651120 55 H 0.444974 56 O -0.627129 57 H 0.401983 58 C 0.652827 59 O -0.445602 60 O -0.503178 61 C -0.214167 62 H 0.177911 63 H 0.174193 64 H 0.172112 65 C 0.048040 66 C 0.311706 67 C 0.123059 68 C 0.109766 69 C 0.046204 70 H 0.174148 71 H 0.121400 72 H 0.151081 73 H 0.156050 74 H 0.164952 75 O -0.488726 76 O -0.603563 77 H 0.410745 78 O -0.647695 79 H 0.406067 80 O -0.667285 81 H 0.436828 82 C 0.653529 83 O -0.454572 84 O -0.503545 85 H 0.462491 86 C -0.215684 87 H 0.166892 88 H 0.179380 89 H 0.168417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.259091 2 C 0.505550 3 C 0.227525 4 C 0.254169 5 C 0.026973 10 O -0.527880 11 O -0.520260 12 O -0.218840 14 O -0.228167 16 C 0.534524 17 O -0.414878 18 O -0.439555 19 C 0.276354 23 C 0.200105 24 C 0.492774 25 C 0.274789 26 C 0.279121 27 C 0.215704 33 O -0.523267 34 O -0.511428 35 O -0.219364 37 O -0.211523 39 C 0.587497 40 O -0.109430 41 O -0.474780 42 C 0.199826 43 C 0.485692 44 C 0.197901 45 C 0.297862 46 C 0.280404 52 O -0.511031 53 O -0.515456 54 O -0.206145 56 O -0.225146 58 C 0.652827 59 O -0.445602 60 O -0.503178 61 C 0.310050 65 C 0.222188 66 C 0.476657 67 C 0.244458 68 C 0.260847 69 C 0.202255 75 O -0.488726 76 O -0.192818 78 O -0.241628 80 O -0.230457 82 C 0.653529 83 O -0.454572 84 O -0.503545 86 C 0.299006 Electronic spatial extent (au): = 46377.5511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9138 Y= 2.6197 Z= -1.9808 Tot= 4.3905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -326.0556 YY= -301.7030 ZZ= -298.2199 XY= 23.6443 XZ= 37.6860 YZ= -11.9580 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3961 YY= 6.9565 ZZ= 10.4396 XY= 23.6443 XZ= 37.6860 YZ= -11.9580 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.2434 YYY= 150.0507 ZZZ= -46.2640 XYY= -252.1976 XXY= 152.4963 XXZ= -66.6629 XZZ= -51.6903 YZZ= -30.6842 YYZ= -20.3555 XYZ= -132.9235 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49860.4425 YYYY= -6266.0456 ZZZZ= -3567.0869 XXXY= 3049.9704 XXXZ= 2051.1830 YYYX= 1477.9959 YYYZ= -434.3570 ZZZX= -455.1300 ZZZY= -567.8512 XXYY= -9534.7369 XXZZ= -8903.8741 YYZZ= -1720.0910 XXYZ= -335.2904 YYXZ= 7.0628 ZZXY= 283.1921 N-N= 7.809473465430D+03 E-N=-2.230973354222D+04 KE= 2.831801149288D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Mar 27 10:44:13 2014, MaxMem= 1048576000 cpu: 3.7 (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 Thu Mar 27 10:44:14 2014, MaxMem= 1048576000 cpu: 4.4 (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 Thu Mar 27 10:44:14 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 Thu Mar 27 10:45:10 2014, MaxMem= 1048576000 cpu: 450.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.14637903D+00 1.03066243D+00-7.79322121D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000952187 0.004868468 -0.002101204 2 6 -0.004099319 0.003683183 0.019537365 3 6 0.010372257 0.001128526 0.003170859 4 6 -0.006532428 0.002780665 -0.003685999 5 6 0.004473281 -0.008542123 -0.004302399 6 1 -0.013433266 -0.014462134 -0.005125964 7 1 0.011986913 0.004426797 0.006847440 8 1 -0.003938836 -0.000014549 0.011871202 9 1 -0.004663581 -0.009383437 -0.021078301 10 8 0.013806652 0.002379523 -0.008969809 11 8 -0.002602530 0.018014357 0.004869365 12 8 0.000197545 0.008249434 0.000453170 13 1 -0.002578706 -0.003142936 0.001503230 14 8 0.002104487 -0.001802928 -0.000754977 15 1 -0.002930111 0.003625520 -0.000346311 16 6 0.027825807 -0.054549817 -0.010794600 17 8 -0.017007990 0.015032081 -0.004591494 18 8 -0.014422934 0.030875998 0.003334690 19 6 0.009875609 0.005071907 0.016759331 20 1 0.015937114 0.002611641 -0.007722135 21 1 -0.014818344 0.008204713 -0.006441633 22 1 0.001080570 -0.010053199 0.010328625 23 6 -0.009790957 -0.006712657 0.016399918 24 6 -0.011093937 0.016399269 -0.016723733 25 6 -0.001391452 -0.009286440 -0.016955157 26 6 0.005046948 -0.021073894 -0.000383903 27 6 0.012173267 -0.003199417 0.010768538 28 1 0.009350904 0.009096949 -0.009517012 29 1 0.008848561 0.013036154 0.017384872 30 1 -0.006935855 0.012456063 -0.007900601 31 1 -0.014680412 0.005668623 -0.012425629 32 1 -0.012559869 -0.011865857 0.014668953 33 8 0.016551973 -0.006849854 -0.000726320 34 8 0.002881840 -0.000022500 -0.003106848 35 8 -0.004917524 -0.002080212 0.004935785 36 1 -0.001346119 0.000213413 0.004443348 37 8 0.001511267 0.001520490 0.001369904 38 1 0.002159445 -0.002141095 -0.002769853 39 6 0.034828628 0.043272832 0.029135359 40 8 -0.005550262 -0.018759366 -0.007687947 41 8 -0.020643429 -0.023363397 -0.014509748 42 6 -0.010396028 -0.004513766 0.009834138 43 6 -0.005847221 0.012233428 0.002241360 44 6 -0.002430635 -0.013337556 -0.003536622 45 6 -0.004520743 -0.029162437 0.006652234 46 6 0.005248725 0.001387117 0.020510917 47 1 0.013511435 0.003766688 -0.012990357 48 1 0.007230168 0.012305939 0.006879562 49 1 -0.009214721 0.019550198 -0.010273868 50 1 -0.005819150 0.005937194 -0.019690853 51 1 -0.003963845 0.001509424 0.018445631 52 8 0.018252841 -0.004900767 -0.006348451 53 8 -0.001649159 -0.010591589 -0.019138298 54 8 0.002780903 -0.001120687 0.002356741 55 1 -0.005075411 0.000453184 -0.000787792 56 8 -0.001437164 -0.003911620 -0.007043522 57 1 0.003817803 0.002616578 -0.000610535 58 6 0.022143887 0.043447240 0.015884144 59 8 -0.003687872 -0.022433635 0.000090271 60 8 -0.017765513 -0.020379917 -0.013207818 61 6 -0.000001489 0.010931316 -0.000721752 62 1 0.011583657 -0.006663142 0.012472446 63 1 0.003588899 -0.001880608 -0.014595777 64 1 -0.014341992 0.001961195 0.004106859 65 6 -0.016087017 0.004532848 -0.019651454 66 6 -0.015696740 -0.011787492 0.015927083 67 6 0.002498755 -0.000772075 0.007897852 68 6 -0.005169766 0.004032427 -0.013195706 69 6 -0.003580580 0.004776597 -0.011362988 70 1 0.013580476 -0.005834991 0.015662758 71 1 -0.010869797 -0.001823855 -0.010033356 72 1 0.010688327 -0.010593539 0.013908152 73 1 -0.003547528 -0.000377385 0.015895525 74 1 -0.012120511 0.015430359 -0.007475193 75 8 0.011871106 -0.003475136 -0.007295827 76 8 0.011568677 -0.003109903 0.013285081 77 1 0.003818151 0.004423441 -0.002183382 78 8 -0.002451339 0.001358974 0.001510880 79 1 0.001730236 0.003839376 -0.002004959 80 8 0.000452269 0.006089689 -0.002463881 81 1 0.005503200 -0.000831111 -0.000837551 82 6 0.004398410 -0.048191352 0.003794233 83 8 -0.002118682 0.023416531 0.002004258 84 8 -0.006080261 0.023803186 -0.010011976 85 1 -0.006122313 -0.002363665 -0.003525683 86 6 0.000229421 -0.009950399 -0.002486156 87 1 -0.014639113 0.000541827 -0.002531365 88 1 0.010063033 0.002376177 -0.011252565 89 1 0.005951193 0.001974902 0.016737187 ------------------------------------------------------------------- Cartesian Forces: Max 0.054549817 RMS 0.012022240 Leave Link 716 at Thu Mar 27 10:45:10 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 0.037149018 RMS 0.007361176 Search for a local minimum. Step number 1 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .73612D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00304 0.00305 0.00313 0.00487 0.00527 Eigenvalues --- 0.00531 0.00532 0.00553 0.00654 0.00688 Eigenvalues --- 0.00866 0.00929 0.00969 0.00971 0.00998 Eigenvalues --- 0.01101 0.01280 0.01297 0.01299 0.01312 Eigenvalues --- 0.01313 0.01314 0.01359 0.01359 0.01362 Eigenvalues --- 0.01421 0.01455 0.01479 0.01484 0.01523 Eigenvalues --- 0.01534 0.01539 0.01543 0.01572 0.01611 Eigenvalues --- 0.01612 0.01681 0.01827 0.01828 0.02153 Eigenvalues --- 0.02155 0.02200 0.02294 0.02358 0.02970 Eigenvalues --- 0.03044 0.03082 0.03286 0.03484 0.03529 Eigenvalues --- 0.03940 0.04148 0.04433 0.04473 0.04485 Eigenvalues --- 0.04575 0.04589 0.04726 0.04731 0.04776 Eigenvalues --- 0.04843 0.04883 0.04901 0.04931 0.04984 Eigenvalues --- 0.04995 0.05008 0.05090 0.05224 0.05295 Eigenvalues --- 0.05458 0.05595 0.05800 0.05805 0.05838 Eigenvalues --- 0.06209 0.06406 0.06483 0.06532 0.06711 Eigenvalues --- 0.06730 0.06764 0.06889 0.06896 0.06920 Eigenvalues --- 0.06920 0.07062 0.07115 0.07251 0.07304 Eigenvalues --- 0.07807 0.08199 0.08232 0.08471 0.09570 Eigenvalues --- 0.09812 0.09813 0.09961 0.10247 0.10329 Eigenvalues --- 0.10337 0.10850 0.10903 0.10916 0.10921 Eigenvalues --- 0.10930 0.11165 0.12034 0.12267 0.12693 Eigenvalues --- 0.13624 0.15370 0.15473 0.15637 0.15739 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 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16466 0.16622 0.16629 0.17506 0.17683 Eigenvalues --- 0.17918 0.18432 0.18995 0.19021 0.19268 Eigenvalues --- 0.19497 0.19610 0.19885 0.19951 0.20128 Eigenvalues --- 0.20319 0.20511 0.21079 0.23913 0.24974 Eigenvalues --- 0.24993 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25839 Eigenvalues --- 0.25914 0.26162 0.26709 0.26804 0.26962 Eigenvalues --- 0.27517 0.27555 0.27829 0.27901 0.28193 Eigenvalues --- 0.28239 0.28259 0.28416 0.30399 0.30403 Eigenvalues --- 0.30449 0.30485 0.30557 0.30579 0.30591 Eigenvalues --- 0.30593 0.30648 0.30685 0.30687 0.30777 Eigenvalues --- 0.30846 0.30912 0.30924 0.31024 0.31076 Eigenvalues --- 0.31081 0.31282 0.31351 0.31505 0.31616 Eigenvalues --- 0.31752 0.31787 0.31831 0.31921 0.31924 Eigenvalues --- 0.31934 0.31950 0.31962 0.32653 0.33543 Eigenvalues --- 0.34047 0.37760 0.38490 0.38880 0.40475 Eigenvalues --- 0.40828 0.41008 0.41035 0.41037 0.41183 Eigenvalues --- 0.41202 0.41261 0.41282 0.41688 0.42392 Eigenvalues --- 0.42774 0.43060 0.43117 0.43570 0.43706 Eigenvalues --- 0.43759 0.43801 0.44157 0.44632 0.45488 Eigenvalues --- 0.45839 0.47362 0.51927 0.51960 0.52049 Eigenvalues --- 0.52623 0.53136 0.53163 0.53529 0.53725 Eigenvalues --- 0.53776 0.53802 0.53875 0.54076 0.54131 Eigenvalues --- 0.54422 0.55095 0.89335 0.90093 0.90413 Eigenvalues --- 0.90887 RFO step: Lambda=-8.11675774D-02 EMin= 3.03796061D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.17306839 RMS(Int)= 0.00259607 Iteration 2 RMS(Cart)= 0.00831190 RMS(Int)= 0.00009102 Iteration 3 RMS(Cart)= 0.00001391 RMS(Int)= 0.00009090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009090 ITry= 1 IFail=0 DXMaxC= 7.82D-01 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 2.53763 -0.00793 0.00000 -0.00846 -0.00845 2.52918 R2 2.62401 -0.00259 0.00000 -0.00297 -0.00298 2.62104 R3 2.80552 0.00732 0.00000 0.01156 0.01156 2.81708 R4 2.90669 -0.00353 0.00000 -0.00658 -0.00657 2.90011 R5 2.13523 -0.02336 0.00000 -0.04020 -0.04020 2.09503 R6 2.68289 0.01171 0.00000 0.01600 0.01599 2.69888 R7 2.68427 0.00707 0.00000 0.00933 0.00933 2.69359 R8 2.91007 -0.00389 0.00000 -0.00656 -0.00656 2.90351 R9 2.13008 -0.01972 0.00000 -0.03370 -0.03370 2.09637 R10 2.66268 0.00508 0.00000 0.00648 0.00648 2.66915 R11 2.81521 0.00530 0.00000 0.00776 0.00777 2.82298 R12 2.13776 -0.01411 0.00000 -0.02436 -0.02436 2.11340 R13 2.67950 0.00158 0.00000 0.00206 0.00206 2.68156 R14 2.08108 -0.01156 0.00000 -0.01848 -0.01848 2.06260 R15 2.69953 0.00599 0.00000 0.00809 0.00809 2.70761 R16 1.82913 0.00373 0.00000 0.00402 0.00402 1.83314 R17 1.82846 0.00464 0.00000 0.00499 0.00499 1.83344 R18 2.57938 0.00181 0.00000 0.00200 0.00200 2.58138 R19 2.32527 -0.02690 0.00000 -0.01809 -0.01809 2.30717 R20 2.69322 0.01372 0.00000 0.01834 0.01834 2.71156 R21 2.11154 -0.01705 0.00000 -0.02841 -0.02841 2.08313 R22 2.11553 -0.01732 0.00000 -0.02903 -0.02903 2.08650 R23 2.10935 -0.01391 0.00000 -0.02312 -0.02312 2.08623 R24 2.90222 0.00089 0.00000 -0.00076 -0.00080 2.90142 R25 2.13876 -0.01490 0.00000 -0.02576 -0.02576 2.11300 R26 2.69029 0.00373 0.00000 0.00602 0.00598 2.69627 R27 2.86867 0.00095 0.00000 0.00164 0.00164 2.87031 R28 2.90365 0.00152 0.00000 -0.00007 0.00011 2.90376 R29 2.13707 -0.02247 0.00000 -0.03876 -0.03876 2.09831 R30 2.70205 0.00415 0.00000 0.00775 0.00778 2.70983 R31 2.64713 0.00676 0.00000 0.00840 0.00840 2.65553 R32 2.92110 0.00796 0.00000 0.01489 0.01489 2.93599 R33 2.13318 -0.02291 0.00000 -0.03932 -0.03932 2.09386 R34 2.66693 0.01090 0.00000 0.01397 0.01397 2.68091 R35 2.92431 0.01232 0.00000 0.02380 0.02366 2.94797 R36 2.13140 -0.01516 0.00000 -0.02595 -0.02595 2.10545 R37 2.66973 0.00308 0.00000 0.00397 0.00397 2.67370 R38 2.12858 -0.01999 0.00000 -0.03410 -0.03410 2.09448 R39 2.70206 0.00417 0.00000 0.00565 0.00565 2.70771 R40 1.82662 0.00376 0.00000 0.00403 0.00403 1.83065 R41 1.82983 0.00123 0.00000 0.00133 0.00133 1.83116 R42 2.55048 -0.00980 0.00000 -0.01032 -0.01032 2.54016 R43 2.33241 -0.02797 0.00000 -0.01911 -0.01911 2.31330 R44 1.84553 0.00738 0.00000 0.00817 0.00817 1.85370 R45 2.91046 -0.00239 0.00000 -0.00336 -0.00338 2.90707 R46 2.13867 -0.01908 0.00000 -0.03298 -0.03298 2.10569 R47 2.70202 0.00331 0.00000 0.00492 0.00489 2.70691 R48 2.85060 0.00579 0.00000 0.00973 0.00973 2.86033 R49 2.92161 0.00224 0.00000 0.00235 0.00242 2.92402 R50 2.12558 -0.01840 0.00000 -0.03126 -0.03126 2.09432 R51 2.67840 0.01192 0.00000 0.01443 0.01448 2.69288 R52 2.67525 0.00121 0.00000 0.00157 0.00157 2.67683 R53 2.91178 -0.00186 0.00000 -0.00299 -0.00301 2.90877 R54 2.12667 -0.01564 0.00000 -0.02660 -0.02660 2.10007 R55 2.66744 0.00230 0.00000 0.00295 0.00295 2.67040 R56 2.91850 0.01321 0.00000 0.02558 0.02554 2.94405 R57 2.13314 -0.02369 0.00000 -0.04065 -0.04065 2.09250 R58 2.66809 0.00808 0.00000 0.01038 0.01038 2.67847 R59 2.12047 -0.02129 0.00000 -0.03592 -0.03592 2.08455 R60 2.69977 0.00406 0.00000 0.00549 0.00549 2.70526 R61 1.83502 0.00508 0.00000 0.00552 0.00552 1.84054 R62 1.82936 0.00265 0.00000 0.00285 0.00285 1.83221 R63 2.57308 -0.01280 0.00000 -0.01403 -0.01403 2.55905 R64 2.32890 -0.02610 0.00000 -0.01770 -0.01770 2.31121 R65 2.70444 0.00449 0.00000 0.00611 0.00611 2.71055 R66 2.11300 -0.01784 0.00000 -0.02979 -0.02979 2.08321 R67 2.10964 -0.01490 0.00000 -0.02477 -0.02477 2.08487 R68 2.10914 -0.01485 0.00000 -0.02466 -0.02466 2.08447 R69 2.91989 0.00538 0.00000 0.00969 0.00967 2.92956 R70 2.13501 -0.02105 0.00000 -0.03621 -0.03621 2.09880 R71 2.67270 0.00664 0.00000 0.00989 0.00988 2.68258 R72 2.86796 0.00502 0.00000 0.00864 0.00864 2.87660 R73 2.92068 0.00302 0.00000 0.00638 0.00640 2.92708 R74 2.12881 -0.02098 0.00000 -0.03579 -0.03579 2.09303 R75 2.71450 0.00925 0.00000 0.01364 0.01366 2.72816 R76 2.62625 -0.00408 0.00000 -0.00490 -0.00490 2.62135 R77 2.91014 0.00404 0.00000 0.00608 0.00609 2.91622 R78 2.12567 -0.01466 0.00000 -0.02491 -0.02491 2.10077 R79 2.67596 0.00456 0.00000 0.00593 0.00593 2.68188 R80 2.90790 -0.00081 0.00000 -0.00354 -0.00354 2.90435 R81 2.13389 -0.01979 0.00000 -0.03399 -0.03399 2.09990 R82 2.65705 0.00836 0.00000 0.01055 0.01055 2.66760 R83 2.12177 -0.01617 0.00000 -0.02733 -0.02733 2.09443 R84 1.83163 0.00213 0.00000 0.00230 0.00230 1.83392 R85 1.82612 0.00455 0.00000 0.00487 0.00487 1.83099 R86 1.83527 0.00440 0.00000 0.00479 0.00479 1.84006 R87 2.57969 -0.01195 0.00000 -0.01325 -0.01325 2.56644 R88 2.32743 -0.02133 0.00000 -0.01441 -0.01441 2.31302 R89 2.70168 0.00517 0.00000 0.00701 0.00701 2.70868 R90 2.10989 -0.01447 0.00000 -0.02407 -0.02407 2.08582 R91 2.10983 -0.01508 0.00000 -0.02507 -0.02507 2.08476 R92 2.11235 -0.01736 0.00000 -0.02896 -0.02896 2.08338 A1 2.18128 -0.00313 0.00000 -0.00726 -0.00732 2.17396 A2 2.14418 -0.00676 0.00000 -0.01316 -0.01317 2.13102 A3 1.95764 0.00986 0.00000 0.02025 0.02024 1.97787 A4 1.96745 0.00200 0.00000 -0.00308 -0.00329 1.96416 A5 2.01203 -0.00794 0.00000 -0.01830 -0.01820 1.99384 A6 1.86367 -0.00823 0.00000 -0.01776 -0.01771 1.84596 A7 1.82878 0.00074 0.00000 0.00149 0.00135 1.83013 A8 1.95454 -0.00204 0.00000 -0.01023 -0.01056 1.94398 A9 1.83505 0.01656 0.00000 0.05149 0.05147 1.88652 A10 1.92730 0.00295 0.00000 0.00636 0.00634 1.93364 A11 1.90375 0.00170 0.00000 0.00267 0.00271 1.90647 A12 1.94288 -0.00481 0.00000 -0.00804 -0.00810 1.93478 A13 1.92628 -0.00523 0.00000 -0.01576 -0.01577 1.91051 A14 1.93087 0.00375 0.00000 0.00970 0.00977 1.94064 A15 1.83049 0.00140 0.00000 0.00448 0.00451 1.83500 A16 1.92664 -0.00106 0.00000 -0.00166 -0.00172 1.92492 A17 1.90398 -0.00248 0.00000 -0.01038 -0.01037 1.89361 A18 1.93196 0.00146 0.00000 0.00349 0.00352 1.93548 A19 1.90261 0.00182 0.00000 0.00274 0.00275 1.90536 A20 1.88882 -0.00020 0.00000 0.00283 0.00282 1.89164 A21 1.90954 0.00052 0.00000 0.00316 0.00315 1.91269 A22 2.11628 0.00245 0.00000 0.00308 0.00306 2.11933 A23 2.12749 -0.00598 0.00000 -0.01465 -0.01465 2.11284 A24 2.03930 0.00355 0.00000 0.01166 0.01166 2.05097 A25 2.05583 0.00501 0.00000 0.01122 0.01115 2.06698 A26 2.01663 0.00997 0.00000 0.02004 0.02004 2.03667 A27 1.88121 -0.00274 0.00000 -0.00757 -0.00757 1.87364 A28 1.85485 0.00007 0.00000 0.00019 0.00019 1.85504 A29 2.12942 -0.00129 0.00000 -0.00264 -0.00266 2.12676 A30 2.17499 -0.02393 0.00000 -0.04816 -0.04817 2.12682 A31 1.97849 0.02519 0.00000 0.05059 0.05057 2.02906 A32 2.07063 0.03256 0.00000 0.06546 0.06546 2.13609 A33 1.91443 0.00694 0.00000 0.01982 0.01967 1.93410 A34 1.80799 0.00560 0.00000 0.01479 0.01467 1.82266 A35 1.93576 0.00315 0.00000 0.00876 0.00864 1.94440 A36 1.93703 -0.00533 0.00000 -0.01473 -0.01489 1.92214 A37 1.92777 -0.00355 0.00000 -0.00858 -0.00873 1.91904 A38 1.93782 -0.00608 0.00000 -0.01815 -0.01823 1.91959 A39 1.88288 -0.00064 0.00000 -0.00324 -0.00317 1.87971 A40 2.00573 -0.00256 0.00000 -0.00763 -0.00760 1.99814 A41 1.96491 0.00439 0.00000 0.01190 0.01185 1.97676 A42 1.86166 0.00283 0.00000 0.01282 0.01275 1.87441 A43 1.86858 -0.00287 0.00000 -0.00983 -0.00981 1.85877 A44 1.87288 -0.00127 0.00000 -0.00419 -0.00412 1.86876 A45 1.93075 -0.00270 0.00000 -0.02035 -0.02046 1.91029 A46 1.91902 -0.01222 0.00000 -0.02561 -0.02600 1.89303 A47 2.05939 0.00810 0.00000 0.02725 0.02724 2.08663 A48 1.93524 0.00248 0.00000 0.00246 0.00190 1.93714 A49 1.81788 -0.00578 0.00000 -0.01680 -0.01657 1.80132 A50 1.79523 0.01145 0.00000 0.03703 0.03695 1.83218 A51 1.88274 0.00426 0.00000 0.00791 0.00804 1.89078 A52 1.91790 -0.00267 0.00000 -0.00621 -0.00630 1.91160 A53 1.97274 -0.00108 0.00000 -0.00250 -0.00255 1.97019 A54 1.93624 -0.00362 0.00000 -0.01613 -0.01615 1.92008 A55 1.92797 0.00006 0.00000 0.00654 0.00647 1.93444 A56 1.82679 0.00272 0.00000 0.00945 0.00951 1.83630 A57 1.96365 0.00181 0.00000 0.00632 0.00618 1.96983 A58 1.90230 -0.00265 0.00000 -0.01759 -0.01750 1.88480 A59 1.84937 -0.00085 0.00000 0.00381 0.00372 1.85310 A60 1.88929 -0.00195 0.00000 -0.00498 -0.00503 1.88426 A61 1.95360 0.00214 0.00000 0.00584 0.00588 1.95948 A62 1.90451 0.00146 0.00000 0.00622 0.00622 1.91073 A63 1.93850 -0.00015 0.00000 -0.00358 -0.00336 1.93514 A64 1.86219 0.00844 0.00000 0.02767 0.02764 1.88982 A65 1.92435 -0.00363 0.00000 -0.01120 -0.01134 1.91301 A66 1.93094 -0.00739 0.00000 -0.01606 -0.01617 1.91477 A67 1.88939 0.00080 0.00000 -0.00059 -0.00065 1.88874 A68 1.91875 0.00191 0.00000 0.00376 0.00380 1.92255 A69 1.99314 0.01291 0.00000 0.03164 0.03177 2.02491 A70 2.05704 0.02684 0.00000 0.05397 0.05397 2.11101 A71 1.88230 0.00498 0.00000 0.01376 0.01376 1.89606 A72 1.88333 0.00679 0.00000 0.01875 0.01875 1.90208 A73 2.10288 -0.02762 0.00000 -0.05552 -0.05552 2.04736 A74 2.16846 -0.00953 0.00000 -0.01916 -0.01916 2.14930 A75 2.01133 0.03715 0.00000 0.07471 0.07471 2.08604 A76 1.94236 -0.00173 0.00000 -0.00477 -0.00477 1.93760 A77 1.88899 0.00098 0.00000 -0.00004 -0.00004 1.88896 A78 1.92388 0.00018 0.00000 -0.00104 -0.00113 1.92275 A79 1.96967 -0.00205 0.00000 -0.00109 -0.00113 1.96855 A80 1.91160 -0.00156 0.00000 -0.00257 -0.00256 1.90904 A81 1.88538 -0.00188 0.00000 -0.00916 -0.00916 1.87621 A82 1.88354 0.00424 0.00000 0.01358 0.01365 1.89719 A83 1.96136 -0.00107 0.00000 -0.01171 -0.01199 1.94937 A84 1.98964 -0.00431 0.00000 -0.01066 -0.01075 1.97889 A85 1.87249 -0.00347 0.00000 -0.00437 -0.00463 1.86785 A86 1.83599 0.00067 0.00000 0.00359 0.00360 1.83959 A87 1.98554 -0.00533 0.00000 -0.02455 -0.02486 1.96068 A88 1.81634 0.01444 0.00000 0.05138 0.05143 1.86777 A89 1.92117 0.00177 0.00000 0.00385 0.00384 1.92500 A90 1.88571 -0.00070 0.00000 -0.00349 -0.00351 1.88220 A91 1.94942 -0.00100 0.00000 0.00000 -0.00006 1.94937 A92 1.90961 -0.00367 0.00000 -0.01251 -0.01250 1.89710 A93 1.86943 0.00300 0.00000 0.01042 0.01040 1.87983 A94 1.92853 0.00054 0.00000 0.00145 0.00149 1.93002 A95 1.94971 0.00115 0.00000 -0.00063 -0.00070 1.94901 A96 1.90868 -0.00213 0.00000 -0.01073 -0.01070 1.89798 A97 1.90815 -0.00018 0.00000 0.00368 0.00369 1.91184 A98 1.90920 -0.00005 0.00000 0.00104 0.00102 1.91022 A99 1.95327 0.00024 0.00000 0.00301 0.00303 1.95630 A100 1.83080 0.00087 0.00000 0.00347 0.00346 1.83426 A101 1.87884 -0.00684 0.00000 -0.02168 -0.02155 1.85729 A102 1.88785 0.00938 0.00000 0.02988 0.02977 1.91762 A103 1.94066 -0.00110 0.00000 -0.00262 -0.00292 1.93775 A104 1.92941 -0.00262 0.00000 -0.00866 -0.00859 1.92082 A105 1.89799 0.00094 0.00000 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0.00000 0.01185 0.01183 -0.96489 D232 1.11867 0.00210 0.00000 0.01235 0.01236 1.13103 D233 1.23782 0.00091 0.00000 0.00504 0.00503 1.24285 D234 -2.99218 0.00243 0.00000 0.01129 0.01126 -2.98091 D235 -0.89678 0.00224 0.00000 0.01179 0.01179 -0.88499 D236 1.23902 0.00359 0.00000 0.01743 0.01742 1.25644 D237 -0.92702 -0.00042 0.00000 0.00247 0.00248 -0.92454 D238 -2.98435 0.00033 0.00000 0.00407 0.00406 -2.98028 D239 -3.10141 -0.00079 0.00000 -0.00503 -0.00501 -3.10642 D240 0.04071 -0.00091 0.00000 -0.00599 -0.00601 0.03470 D241 -1.09452 0.00053 0.00000 0.00188 0.00193 -1.09259 D242 1.02238 -0.00048 0.00000 -0.00177 -0.00179 1.02058 D243 3.10663 -0.00009 0.00000 -0.00035 -0.00037 3.10626 Item Value Threshold Converged? Maximum Force 0.037149 0.000450 NO RMS Force 0.007361 0.000300 NO Maximum Displacement 0.781616 0.001800 NO RMS Displacement 0.174597 0.001200 NO Predicted change in Energy=-4.152162D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 10:45:11 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 C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.172310 -0.787016 -0.796685 2 6 0 5.617121 0.580014 0.453184 3 6 0 5.718725 1.596221 -0.692341 4 6 0 5.844092 0.880937 -2.046370 5 6 0 6.860972 -0.210258 -1.963598 6 1 0 6.607019 2.240916 -0.531200 7 1 0 4.850733 0.438185 -2.307040 8 1 0 7.335616 -0.528712 -2.893454 9 1 0 5.717778 1.052848 1.450871 10 8 0 6.620567 -0.435910 0.426448 11 8 0 4.346792 -0.048531 0.301769 12 8 0 4.615752 2.478463 -0.681169 13 1 0 3.811588 1.936627 -0.708464 14 8 0 6.242316 1.787590 -3.062744 15 1 0 5.638821 2.544955 -3.003463 16 6 0 8.141328 -1.916102 -0.704752 17 8 0 9.143167 -1.932544 0.223703 18 8 0 8.106880 -2.859521 -1.478949 19 6 0 9.355970 -0.852464 1.144063 20 1 0 8.589643 -0.856276 1.936458 21 1 0 10.351651 -1.052328 1.577388 22 1 0 9.358391 0.122950 0.627006 23 6 0 2.836386 -0.223006 2.216535 24 6 0 1.465761 -0.645297 0.259449 25 6 0 1.837470 -2.127236 0.423262 26 6 0 3.354314 -2.217707 0.747076 27 6 0 3.920661 -0.904023 1.369235 28 1 0 2.618074 -0.888562 3.088107 29 1 0 1.617421 -2.670389 -0.517101 30 1 0 3.500051 -3.038559 1.486202 31 1 0 4.781811 -1.133819 2.028069 32 1 0 2.130147 -0.179003 -0.498241 33 8 0 1.604786 0.001098 1.531908 34 8 0 0.178626 -0.298587 -0.185286 35 8 0 1.068819 -2.781886 1.419880 36 1 0 1.188578 -2.314502 2.259920 37 8 0 3.996986 -2.556504 -0.467016 38 1 0 4.927252 -2.290035 -0.416241 39 6 0 3.275669 1.112005 2.792586 40 8 0 2.366988 2.102252 2.816460 41 8 0 4.391191 1.305617 3.258055 42 6 0 -1.967105 0.478676 0.490832 43 6 0 -3.518925 -0.524315 -1.015806 44 6 0 -3.152449 -1.820795 -0.254852 45 6 0 -1.623779 -1.955881 -0.135610 46 6 0 -0.986902 -0.705867 0.541869 47 1 0 -2.741309 0.324594 1.277275 48 1 0 -3.541451 -2.681134 -0.840941 49 1 0 -1.391874 -2.858017 0.463129 50 1 0 -0.741792 -0.916655 1.596529 51 1 0 -3.526863 -0.681579 -2.112832 52 8 0 -2.599509 0.541354 -0.792913 53 8 0 -4.776569 -0.096395 -0.524147 54 8 0 -3.687841 -1.827895 1.052891 55 1 0 -4.657929 -1.826233 0.966023 56 8 0 -1.069020 -2.209360 -1.415052 57 1 0 -0.980686 -1.360808 -1.875717 58 6 0 -1.296203 1.807145 0.766712 59 8 0 -1.780015 2.802939 -0.013126 60 8 0 -0.463091 2.024574 1.635315 61 6 0 -1.223459 4.108026 0.197545 62 1 0 -1.757632 4.749555 -0.522426 63 1 0 -1.401393 4.437644 1.235278 64 1 0 -0.139582 4.095973 -0.006899 65 6 0 -7.079055 -0.180747 -1.272196 66 6 0 -7.180383 0.973175 0.854150 67 6 0 -6.276778 2.146865 0.401187 68 6 0 -5.866831 1.994513 -1.078744 69 6 0 -5.700203 0.508813 -1.435184 70 1 0 -7.650842 -0.081380 -2.219141 71 1 0 -5.363306 2.164894 1.034487 72 1 0 -6.673882 2.421754 -1.711944 73 1 0 -5.346440 0.412639 -2.481124 74 1 0 -6.590874 0.169262 1.336789 75 8 0 -7.887737 0.448764 -0.289902 76 8 0 -8.165818 1.353117 1.753469 77 1 0 -8.647602 2.093246 1.351093 78 8 0 -7.017319 3.343614 0.584199 79 1 0 -6.472038 4.065299 0.236868 80 8 0 -4.722333 2.759584 -1.391002 81 1 0 -3.940685 2.347593 -0.981843 82 6 0 -6.933273 -1.660694 -0.947090 83 8 0 -7.270700 -2.431400 -2.013202 84 8 0 -6.568267 -2.162681 0.107873 85 1 0 1.523170 1.815353 2.406715 86 6 0 -7.217120 -3.850244 -1.816811 87 1 0 -6.184865 -4.167414 -1.588438 88 1 0 -7.884893 -4.146240 -0.990054 89 1 0 -7.558467 -4.275093 -2.775166 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1267820 0.0230257 0.0216552 Leave Link 202 at Thu Mar 27 10:45:11 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7759.5421438526 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 10:45:11 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= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 732 732 732 732 732 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 10:45:14 2014, MaxMem= 1048576000 cpu: 20.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 10:45:14 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.000949 0.002973 0.000472 Rot= 0.999991 -0.004066 0.000520 -0.000501 Ang= -0.47 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= -2856.83762625686 Leave Link 401 at Thu Mar 27 10:45:19 2014, MaxMem= 1048576000 cpu: 44.3 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 650000000 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= -2856.86058974407 DIIS: error= 2.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.86058974407 IErMin= 1 ErrMin= 2.83D-03 ErrMax= 2.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-02 BMatP= 4.31D-02 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.83D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.367 Goal= None Shift= 0.000 GapD= 1.367 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.24D-04 MaxDP=2.19D-02 OVMax= 3.15D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.23D-04 CP: 9.98D-01 E= -2856.93692698929 Delta-E= -0.076337245220 Rises=F Damp=F DIIS: error= 6.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.93692698929 IErMin= 2 ErrMin= 6.05D-04 ErrMax= 6.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-03 BMatP= 4.31D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.05D-03 Coeff-Com: -0.174D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.173D-01 0.102D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=8.47D-03 DE=-7.63D-02 OVMax= 1.79D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.11D-04 CP: 9.98D-01 1.05D+00 E= -2856.93518711462 Delta-E= 0.001739874670 Rises=F Damp=F DIIS: error= 1.61D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.93692698929 IErMin= 2 ErrMin= 6.05D-04 ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-03 BMatP= 1.59D-03 IDIUse=3 WtCom= 1.99D-01 WtEn= 8.01D-01 Coeff-Com: -0.449D-01 0.668D+00 0.377D+00 Coeff-En: 0.000D+00 0.671D+00 0.329D+00 Coeff: -0.895D-02 0.670D+00 0.339D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.98D-05 MaxDP=6.18D-03 DE= 1.74D-03 OVMax= 1.37D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.61D-05 CP: 9.98D-01 1.07D+00 4.22D-01 E= -2856.93858655032 Delta-E= -0.003399435693 Rises=F Damp=F DIIS: error= 3.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.93858655032 IErMin= 4 ErrMin= 3.01D-04 ErrMax= 3.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-05 BMatP= 1.59D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03 Coeff-Com: -0.226D-01 0.269D+00 0.169D+00 0.585D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.225D-01 0.268D+00 0.168D+00 0.586D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=1.67D-03 DE=-3.40D-03 OVMax= 3.44D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.27D-05 CP: 9.98D-01 1.08D+00 4.32D-01 6.98D-01 E= -2856.93864156321 Delta-E= -0.000055012893 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.93864156321 IErMin= 5 ErrMin= 1.95D-04 ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-05 BMatP= 8.54D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: -0.751D-02 0.715D-01 0.505D-01 0.378D+00 0.508D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.240D+00 0.760D+00 Coeff: -0.749D-02 0.714D-01 0.504D-01 0.378D+00 0.508D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.36D-06 MaxDP=9.25D-04 DE=-5.50D-05 OVMax= 1.64D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.93832393290 Delta-E= 0.000317630311 Rises=F Damp=F DIIS: error= 6.76D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93832393290 IErMin= 1 ErrMin= 6.76D-05 ErrMax= 6.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-06 BMatP= 8.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.36D-06 MaxDP=9.25D-04 DE= 3.18D-04 OVMax= 9.37D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.19D-05 CP: 1.00D+00 E= -2856.93832619275 Delta-E= -0.000002259852 Rises=F Damp=F DIIS: error= 9.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.93832619275 IErMin= 1 ErrMin= 6.76D-05 ErrMax= 9.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-06 BMatP= 8.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D+00 0.533D+00 Coeff: 0.467D+00 0.533D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.39D-06 MaxDP=6.64D-04 DE=-2.26D-06 OVMax= 1.20D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.34D-06 CP: 1.00D+00 9.73D-01 E= -2856.93832904996 Delta-E= -0.000002857212 Rises=F Damp=F DIIS: error= 7.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.93832904996 IErMin= 1 ErrMin= 6.76D-05 ErrMax= 7.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-06 BMatP= 7.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-01 0.406D+00 0.567D+00 Coeff: 0.266D-01 0.406D+00 0.567D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=3.24D-04 DE=-2.86D-06 OVMax= 6.42D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.60D-07 CP: 1.00D+00 9.93D-01 5.86D-01 E= -2856.93833155535 Delta-E= -0.000002505387 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.93833155535 IErMin= 4 ErrMin= 1.53D-05 ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 3.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-02 0.230D+00 0.356D+00 0.417D+00 Coeff: -0.418D-02 0.230D+00 0.356D+00 0.417D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.28D-07 MaxDP=5.67D-05 DE=-2.51D-06 OVMax= 1.17D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.27D-07 CP: 1.00D+00 9.94D-01 6.01D-01 4.52D-01 E= -2856.93833172348 Delta-E= -0.000000168133 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.93833172348 IErMin= 5 ErrMin= 2.11D-06 ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-09 BMatP= 2.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-02 0.122D+00 0.191D+00 0.254D+00 0.436D+00 Coeff: -0.371D-02 0.122D+00 0.191D+00 0.254D+00 0.436D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=1.07D-05 DE=-1.68D-07 OVMax= 3.25D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.28D-08 CP: 1.00D+00 9.94D-01 6.03D-01 4.78D-01 6.35D-01 E= -2856.93833173041 Delta-E= -0.000000006930 Rises=F Damp=F DIIS: error= 5.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.93833173041 IErMin= 6 ErrMin= 5.62D-07 ErrMax= 5.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-10 BMatP= 9.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-02 0.391D-01 0.620D-01 0.880D-01 0.225D+00 0.587D+00 Coeff: -0.147D-02 0.391D-01 0.620D-01 0.880D-01 0.225D+00 0.587D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.42D-08 MaxDP=3.28D-06 DE=-6.93D-09 OVMax= 9.40D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.90D-08 CP: 1.00D+00 9.94D-01 6.03D-01 4.79D-01 6.86D-01 CP: 8.34D-01 E= -2856.93833173066 Delta-E= -0.000000000249 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.93833173066 IErMin= 7 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 4.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-03-0.542D-03-0.544D-03 0.240D-02 0.518D-01 0.362D+00 Coeff-Com: 0.585D+00 Coeff: -0.152D-03-0.542D-03-0.544D-03 0.240D-02 0.518D-01 0.362D+00 Coeff: 0.585D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=1.35D-06 DE=-2.49D-10 OVMax= 4.11D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 1.00D+00 9.94D-01 6.03D-01 4.81D-01 6.98D-01 CP: 9.20D-01 7.38D-01 E= -2856.93833173097 Delta-E= -0.000000000302 Rises=F Damp=F DIIS: error= 6.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.93833173097 IErMin= 8 ErrMin= 6.34D-08 ErrMax= 6.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 1.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-03-0.535D-02-0.833D-02-0.102D-01-0.830D-03 0.116D+00 Coeff-Com: 0.310D+00 0.599D+00 Coeff: 0.106D-03-0.535D-02-0.833D-02-0.102D-01-0.830D-03 0.116D+00 Coeff: 0.310D+00 0.599D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.81D-09 MaxDP=4.50D-07 DE=-3.02D-10 OVMax= 8.11D-07 SCF Done: E(RB3LYP) = -2856.93833173 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0088 KE= 2.831963720136D+03 PE=-2.221026699012D+04 EE= 8.761822794395D+03 Leave Link 502 at Thu Mar 27 10:48:47 2014, MaxMem= 1048576000 cpu: 1650.0 (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 Thu Mar 27 10:48:47 2014, MaxMem= 1048576000 cpu: 4.4 (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 Thu Mar 27 10:48:47 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 Thu Mar 27 10:49:43 2014, MaxMem= 1048576000 cpu: 441.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.17750618D+00 7.93404722D-01-6.66171802D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002257318 0.004924780 0.002519118 2 6 -0.002872888 -0.001377172 0.008552999 3 6 0.004477567 0.000619784 0.002043557 4 6 -0.003238428 0.001694400 -0.002398084 5 6 0.001525903 -0.003071606 -0.003853077 6 1 -0.005311080 -0.008347933 -0.002538365 7 1 0.006285863 0.002088431 0.003646614 8 1 -0.001659677 -0.001178694 0.005758861 9 1 -0.002945790 -0.004990464 -0.010346622 10 8 0.006806625 0.002254298 -0.002376142 11 8 0.000714465 0.007497828 0.003211907 12 8 -0.000385978 0.006017964 -0.001179136 13 1 -0.000701658 -0.002057336 0.001646578 14 8 0.000959923 0.000100908 -0.000240251 15 1 -0.001707870 0.001301931 0.000027527 16 6 0.020032865 -0.027071316 -0.006543938 17 8 -0.013155989 0.006369434 -0.002685704 18 8 -0.005994234 0.016028596 0.006062115 19 6 0.002993768 0.002227023 0.004199342 20 1 0.005337814 0.000966648 -0.004380020 21 1 -0.007485616 0.003325812 -0.002842052 22 1 0.000419217 -0.004962024 0.003536397 23 6 -0.007078512 -0.007440844 0.007205642 24 6 -0.010134825 0.008239274 -0.006242187 25 6 -0.003336467 -0.004526082 -0.006738677 26 6 0.005247370 -0.009556848 -0.004070420 27 6 0.005247645 -0.001512615 0.004162195 28 1 0.005468172 0.004601973 -0.005069879 29 1 0.005123822 0.005569670 0.008315546 30 1 -0.004840816 0.007099682 -0.003043191 31 1 -0.007144241 0.002206491 -0.005828825 32 1 -0.004654842 -0.005542943 0.007515519 33 8 0.007393233 -0.004223242 -0.001960821 34 8 0.005636199 -0.004393117 -0.003107346 35 8 -0.004572621 -0.000311313 0.001079439 36 1 -0.001121148 0.001050854 0.001158535 37 8 -0.000052624 0.002424506 0.001006438 38 1 0.001440966 -0.000775311 -0.000909697 39 6 0.016349344 0.027807799 0.016277975 40 8 0.002139320 -0.010567549 -0.002083167 41 8 -0.013663365 -0.011160219 -0.008072682 42 6 -0.007821318 -0.002548107 0.004795615 43 6 -0.004525788 0.010809027 0.004630481 44 6 -0.001966775 -0.006323812 -0.000521121 45 6 -0.000557630 -0.014256148 0.001661196 46 6 0.004641557 0.001775363 0.010758237 47 1 0.007384172 0.001344611 -0.006163905 48 1 0.004252022 0.005732261 0.003087176 49 1 -0.003095774 0.009216802 -0.004081536 50 1 -0.001167450 0.001868965 -0.008481397 51 1 -0.002429887 0.002169237 0.008490708 52 8 0.006774998 -0.006961269 -0.004657994 53 8 0.002240030 -0.005548632 -0.012387793 54 8 0.002186747 -0.001087232 0.001541920 55 1 -0.002410735 0.000583974 -0.000480210 56 8 -0.001577082 -0.001235744 -0.003406496 57 1 0.003082628 0.001724263 0.000872561 58 6 0.010531674 0.024909537 0.007471540 59 8 -0.001409401 -0.013130952 0.001514063 60 8 -0.010465138 -0.009749760 -0.007914432 61 6 0.000603775 0.006067662 -0.000049400 62 1 0.005270708 -0.003046813 0.006117625 63 1 0.001810289 -0.001126778 -0.006592449 64 1 -0.006585688 0.001175412 0.001638779 65 6 -0.008490199 0.005277000 -0.007261110 66 6 -0.008866968 -0.004353647 0.007957635 67 6 0.001894478 0.000044957 0.003548266 68 6 0.000261467 -0.000134072 -0.006446578 69 6 -0.002487974 0.001640019 -0.004503073 70 1 0.007028398 -0.002230493 0.008028465 71 1 -0.005595511 -0.001387807 -0.004644741 72 1 0.004645940 -0.005676574 0.007599521 73 1 -0.001077505 -0.000643303 0.007541752 74 1 -0.005010389 0.007434871 -0.004826616 75 8 0.004764167 -0.002931577 -0.001832343 76 8 0.006482820 -0.004619833 0.002224446 77 1 0.002333157 0.004119118 -0.000302878 78 8 -0.000816754 0.001694904 0.000381600 79 1 0.000536565 0.001467351 -0.001226348 80 8 0.001206619 0.004368178 -0.001317235 81 1 0.002272053 -0.001895133 0.000665621 82 6 0.001842431 -0.026614435 0.001929096 83 8 0.000034824 0.013698387 0.003564775 84 8 -0.003930021 0.011634983 -0.007743040 85 1 -0.002036291 -0.000975639 -0.002901008 86 6 0.000194621 -0.006384013 -0.001144821 87 1 -0.006706556 0.000634522 -0.001216673 88 1 0.004584200 0.000982384 -0.005217993 89 1 0.002886402 0.001136534 0.007884085 ------------------------------------------------------------------- Cartesian Forces: Max 0.027807799 RMS 0.006397185 Leave Link 716 at Thu Mar 27 10:49:43 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 0.017285832 RMS 0.003429721 Search for a local minimum. Step number 2 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34297D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.64D-02 DEPred=-4.15D-02 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 5.0454D-01 1.1020D+00 Trust test= 8.77D-01 RLast= 3.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.00306 0.00311 0.00486 0.00527 Eigenvalues --- 0.00531 0.00532 0.00557 0.00654 0.00701 Eigenvalues --- 0.00892 0.00962 0.00973 0.00977 0.01026 Eigenvalues --- 0.01108 0.01280 0.01297 0.01299 0.01309 Eigenvalues --- 0.01315 0.01342 0.01359 0.01361 0.01375 Eigenvalues --- 0.01422 0.01455 0.01479 0.01508 0.01524 Eigenvalues --- 0.01536 0.01539 0.01543 0.01572 0.01600 Eigenvalues --- 0.01613 0.01689 0.01823 0.01830 0.02153 Eigenvalues --- 0.02165 0.02200 0.02286 0.02356 0.03002 Eigenvalues --- 0.03027 0.03101 0.03267 0.03457 0.03580 Eigenvalues --- 0.03922 0.04180 0.04428 0.04435 0.04521 Eigenvalues --- 0.04575 0.04605 0.04708 0.04727 0.04785 Eigenvalues --- 0.04830 0.04873 0.04905 0.04917 0.05004 Eigenvalues --- 0.05031 0.05055 0.05180 0.05221 0.05300 Eigenvalues --- 0.05467 0.05596 0.05813 0.05833 0.05877 Eigenvalues --- 0.06183 0.06395 0.06484 0.06584 0.06680 Eigenvalues --- 0.06709 0.06849 0.06860 0.06879 0.06913 Eigenvalues --- 0.06993 0.07120 0.07140 0.07243 0.07374 Eigenvalues --- 0.07770 0.08197 0.08250 0.08445 0.09408 Eigenvalues --- 0.09561 0.09730 0.09804 0.10090 0.10257 Eigenvalues --- 0.10260 0.10785 0.10791 0.10812 0.10855 Eigenvalues --- 0.10982 0.11248 0.12017 0.12258 0.12685 Eigenvalues --- 0.13599 0.15259 0.15459 0.15644 0.15783 Eigenvalues --- 0.15898 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 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16126 Eigenvalues --- 0.16547 0.16692 0.16831 0.17497 0.17648 Eigenvalues --- 0.17901 0.18440 0.18960 0.19147 0.19358 Eigenvalues --- 0.19449 0.19799 0.19877 0.20011 0.20204 Eigenvalues --- 0.20560 0.20683 0.21231 0.22349 0.23932 Eigenvalues --- 0.24969 0.24994 0.24994 0.24996 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25895 0.25942 Eigenvalues --- 0.26194 0.26679 0.26759 0.26944 0.27445 Eigenvalues --- 0.27551 0.27792 0.27892 0.28027 0.28228 Eigenvalues --- 0.28240 0.28266 0.28468 0.30250 0.30400 Eigenvalues --- 0.30422 0.30459 0.30510 0.30585 0.30590 Eigenvalues --- 0.30617 0.30658 0.30685 0.30760 0.30813 Eigenvalues --- 0.30878 0.30918 0.31003 0.31053 0.31078 Eigenvalues --- 0.31237 0.31311 0.31474 0.31562 0.31682 Eigenvalues --- 0.31769 0.31805 0.31882 0.31922 0.31930 Eigenvalues --- 0.31945 0.31958 0.32647 0.33512 0.34035 Eigenvalues --- 0.35079 0.37828 0.38566 0.38907 0.40517 Eigenvalues --- 0.40808 0.41002 0.41021 0.41101 0.41187 Eigenvalues --- 0.41217 0.41303 0.41470 0.41987 0.42631 Eigenvalues --- 0.42773 0.43049 0.43484 0.43618 0.43749 Eigenvalues --- 0.43760 0.43863 0.44152 0.44601 0.45825 Eigenvalues --- 0.47102 0.47920 0.51777 0.52027 0.52517 Eigenvalues --- 0.53115 0.53138 0.53452 0.53587 0.53724 Eigenvalues --- 0.53778 0.53818 0.53904 0.54094 0.54164 Eigenvalues --- 0.54510 0.55220 0.87659 0.89754 0.90296 Eigenvalues --- 0.90715 RFO step: Lambda=-2.31135943D-02 EMin= 3.05593449D-03 Quartic linear search produced a step of 0.63983. Iteration 1 RMS(Cart)= 0.18750062 RMS(Int)= 0.00419512 Iteration 2 RMS(Cart)= 0.01244174 RMS(Int)= 0.00018331 Iteration 3 RMS(Cart)= 0.00005301 RMS(Int)= 0.00018240 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018240 ITry= 1 IFail=0 DXMaxC= 6.30D-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 2.52918 -0.00268 -0.00541 -0.00149 -0.00689 2.52229 R2 2.62104 -0.00234 -0.00190 -0.00523 -0.00714 2.61389 R3 2.81708 0.00359 0.00740 0.00814 0.01554 2.83261 R4 2.90011 -0.00086 -0.00421 -0.00162 -0.00583 2.89428 R5 2.09503 -0.01171 -0.02572 -0.02980 -0.05552 2.03950 R6 2.69888 0.00256 0.01023 -0.00140 0.00881 2.70769 R7 2.69359 -0.00140 0.00597 -0.01105 -0.00508 2.68852 R8 2.90351 -0.00169 -0.00420 -0.00417 -0.00836 2.89515 R9 2.09637 -0.00947 -0.02156 -0.02298 -0.04455 2.05182 R10 2.66915 0.00333 0.00414 0.00733 0.01148 2.68063 R11 2.82298 0.00219 0.00497 0.00500 0.00999 2.83297 R12 2.11340 -0.00726 -0.01559 -0.01900 -0.03459 2.07881 R13 2.68156 0.00084 0.00132 0.00165 0.00297 2.68453 R14 2.06260 -0.00528 -0.01183 -0.01130 -0.02312 2.03948 R15 2.70761 0.00058 0.00517 -0.00307 0.00210 2.70971 R16 1.83314 0.00168 0.00257 0.00230 0.00487 1.83801 R17 1.83344 0.00208 0.00319 0.00282 0.00601 1.83946 R18 2.58138 -0.01029 0.00128 -0.03165 -0.03037 2.55101 R19 2.30717 -0.01606 -0.01158 -0.01687 -0.02845 2.27873 R20 2.71156 0.00169 0.01174 -0.00567 0.00607 2.71762 R21 2.08313 -0.00686 -0.01818 -0.01309 -0.03127 2.05186 R22 2.08650 -0.00847 -0.01858 -0.02044 -0.03902 2.04748 R23 2.08623 -0.00604 -0.01479 -0.01271 -0.02750 2.05873 R24 2.90142 0.00044 -0.00051 -0.00201 -0.00257 2.89885 R25 2.11300 -0.00776 -0.01648 -0.02054 -0.03702 2.07598 R26 2.69627 0.00074 0.00383 0.00074 0.00457 2.70084 R27 2.87031 0.00651 0.00105 0.03067 0.03172 2.90202 R28 2.90376 -0.00344 0.00007 -0.02083 -0.02067 2.88308 R29 2.09831 -0.01024 -0.02480 -0.02377 -0.04857 2.04974 R30 2.70983 0.00065 0.00498 0.00173 0.00677 2.71660 R31 2.65553 -0.00834 0.00537 -0.03333 -0.02796 2.62757 R32 2.93599 0.00191 0.00953 -0.00018 0.00934 2.94533 R33 2.09386 -0.01081 -0.02516 -0.02586 -0.05101 2.04285 R34 2.68091 0.00432 0.00894 0.00605 0.01499 2.69589 R35 2.94797 0.00356 0.01514 0.00232 0.01736 2.96533 R36 2.10545 -0.00788 -0.01660 -0.02062 -0.03722 2.06823 R37 2.67370 0.00015 0.00254 -0.00202 0.00052 2.67422 R38 2.09448 -0.00947 -0.02182 -0.02262 -0.04444 2.05004 R39 2.70771 -0.00139 0.00362 -0.00882 -0.00520 2.70251 R40 1.83065 0.00137 0.00258 0.00139 0.00397 1.83462 R41 1.83116 0.00112 0.00085 0.00238 0.00323 1.83439 R42 2.54016 -0.00866 -0.00660 -0.01776 -0.02436 2.51580 R43 2.31330 -0.01729 -0.01223 -0.01886 -0.03109 2.28222 R44 1.85370 0.00325 0.00523 0.00446 0.00969 1.86338 R45 2.90707 -0.00004 -0.00216 0.00232 0.00007 2.90714 R46 2.10569 -0.00967 -0.02110 -0.02499 -0.04609 2.05960 R47 2.70691 0.00039 0.00313 -0.00346 -0.00044 2.70647 R48 2.86033 0.00476 0.00623 0.01602 0.02225 2.88258 R49 2.92402 0.00109 0.00155 0.00386 0.00560 2.92962 R50 2.09432 -0.00869 -0.02000 -0.02061 -0.04061 2.05371 R51 2.69288 0.00086 0.00927 -0.00831 0.00110 2.69399 R52 2.67683 -0.00575 0.00101 -0.02131 -0.02031 2.65652 R53 2.90877 -0.00152 -0.00193 -0.00391 -0.00588 2.90289 R54 2.10007 -0.00755 -0.01702 -0.01834 -0.03536 2.06471 R55 2.67040 0.00107 0.00189 0.00183 0.00371 2.67411 R56 2.94405 0.00395 0.01634 0.00645 0.02269 2.96674 R57 2.09250 -0.01036 -0.02601 -0.02281 -0.04882 2.04368 R58 2.67847 0.00279 0.00664 0.00306 0.00970 2.68817 R59 2.08455 -0.00873 -0.02299 -0.01731 -0.04029 2.04426 R60 2.70526 -0.00216 0.00351 -0.01152 -0.00801 2.69725 R61 1.84054 0.00245 0.00353 0.00361 0.00714 1.84768 R62 1.83221 0.00138 0.00182 0.00215 0.00397 1.83619 R63 2.55905 -0.00880 -0.00898 -0.01690 -0.02588 2.53317 R64 2.31121 -0.01448 -0.01132 -0.01460 -0.02592 2.28529 R65 2.71055 0.00338 0.00391 0.00862 0.01252 2.72307 R66 2.08321 -0.00832 -0.01906 -0.01911 -0.03816 2.04505 R67 2.08487 -0.00683 -0.01585 -0.01530 -0.03115 2.05372 R68 2.08447 -0.00679 -0.01578 -0.01516 -0.03094 2.05353 R69 2.92956 0.00223 0.00618 0.00674 0.01292 2.94248 R70 2.09880 -0.01066 -0.02317 -0.02741 -0.05057 2.04823 R71 2.68258 0.00176 0.00632 0.00122 0.00763 2.69021 R72 2.87660 0.00425 0.00553 0.01487 0.02040 2.89700 R73 2.92708 0.00170 0.00409 0.00544 0.00963 2.93671 R74 2.09303 -0.01017 -0.02290 -0.02484 -0.04774 2.04529 R75 2.72816 0.00289 0.00874 0.00044 0.00915 2.73731 R76 2.62135 -0.00516 -0.00313 -0.01353 -0.01667 2.60469 R77 2.91622 0.00013 0.00390 -0.00284 0.00107 2.91730 R78 2.10077 -0.00727 -0.01594 -0.01806 -0.03399 2.06677 R79 2.68188 0.00270 0.00379 0.00574 0.00954 2.69142 R80 2.90435 -0.00320 -0.00227 -0.01707 -0.01950 2.88485 R81 2.09990 -0.00989 -0.02175 -0.02505 -0.04680 2.05310 R82 2.66760 0.00431 0.00675 0.00796 0.01471 2.68231 R83 2.09443 -0.00740 -0.01749 -0.01688 -0.03437 2.06007 R84 1.83392 0.00211 0.00147 0.00462 0.00609 1.84001 R85 1.83099 0.00183 0.00311 0.00217 0.00529 1.83627 R86 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-0.00224 -0.00622 0.00299 -0.00271 -2.99485 D212 0.92886 -0.00186 -0.00504 -0.05203 -0.05730 0.87156 D213 3.08351 -0.00345 -0.01676 -0.06981 -0.08641 2.99710 D214 -1.15498 -0.00173 -0.00846 -0.07615 -0.08455 -1.23953 D215 -0.59115 -0.00010 0.00074 0.00566 0.00649 -0.58465 D216 1.48083 -0.00070 -0.00462 -0.01036 -0.01489 1.46595 D217 -2.79458 -0.00008 -0.00634 0.00588 -0.00045 -2.79503 D218 1.50802 -0.00048 -0.00052 -0.00452 -0.00504 1.50298 D219 -2.70319 -0.00107 -0.00588 -0.02054 -0.02642 -2.72960 D220 -0.69541 -0.00046 -0.00760 -0.00430 -0.01198 -0.70739 D221 -2.66433 -0.00099 -0.00410 -0.00739 -0.01137 -2.67570 D222 -0.59235 -0.00158 -0.00946 -0.02341 -0.03275 -0.62510 D223 1.41543 -0.00097 -0.01118 -0.00717 -0.01832 1.39711 D224 -3.06860 0.00002 -0.00068 0.00881 0.00817 -3.06043 D225 -0.95460 0.00149 0.00859 0.01872 0.02734 -0.92725 D226 1.14861 -0.00028 -0.00113 0.00727 0.00607 1.15469 D227 -0.95407 -0.00327 -0.00707 -0.04781 -0.05466 -1.00873 D228 1.10536 -0.00048 -0.00309 -0.01664 -0.01980 1.08556 D229 -3.08190 0.00003 -0.00275 -0.00018 -0.00302 -3.08492 D230 -3.02432 -0.00125 0.00358 -0.02408 -0.02027 -3.04459 D231 -0.96489 0.00153 0.00757 0.00709 0.01460 -0.95030 D232 1.13103 0.00204 0.00791 0.02355 0.03138 1.16241 D233 1.24285 -0.00239 0.00322 -0.04875 -0.04532 1.19753 D234 -2.98091 0.00039 0.00721 -0.01759 -0.01046 -2.99137 D235 -0.88499 0.00090 0.00755 -0.00113 0.00633 -0.87866 D236 1.25644 0.00140 0.01115 0.00901 0.02009 1.27653 D237 -0.92454 0.00021 0.00159 0.00888 0.01053 -0.91401 D238 -2.98028 -0.00019 0.00260 0.00093 0.00354 -2.97674 D239 -3.10642 -0.00069 -0.00321 -0.01688 -0.01997 -3.12640 D240 0.03470 -0.00081 -0.00385 -0.02053 -0.02449 0.01021 D241 -1.09259 0.00037 0.00124 0.00306 0.00443 -1.08816 D242 1.02058 -0.00033 -0.00115 -0.00238 -0.00360 1.01698 D243 3.10626 -0.00002 -0.00024 0.00025 -0.00005 3.10622 Item Value Threshold Converged? Maximum Force 0.017286 0.000450 NO RMS Force 0.003430 0.000300 NO Maximum Displacement 0.630051 0.001800 NO RMS Displacement 0.187733 0.001200 NO Predicted change in Energy=-1.895631D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 10:49:43 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.203911 -0.828736 -0.829744 2 6 0 5.738290 0.517111 0.549441 3 6 0 5.923749 1.616180 -0.500995 4 6 0 5.985015 1.028078 -1.914341 5 6 0 6.914898 -0.147532 -1.940580 6 1 0 6.861375 2.130576 -0.313461 7 1 0 4.971704 0.689525 -2.176481 8 1 0 7.353542 -0.445000 -2.880727 9 1 0 5.862560 0.881567 1.557671 10 8 0 6.692738 -0.544143 0.423645 11 8 0 4.418222 0.024544 0.352274 12 8 0 4.913990 2.605490 -0.383213 13 1 0 4.064826 2.132158 -0.413161 14 8 0 6.432318 1.998435 -2.850509 15 1 0 5.876560 2.784961 -2.709034 16 6 0 8.113403 -2.020116 -0.847105 17 8 0 9.051814 -2.121714 0.117984 18 8 0 8.003120 -2.863716 -1.701653 19 6 0 9.260933 -1.083317 1.090684 20 1 0 8.472104 -1.074072 1.836754 21 1 0 10.208554 -1.316083 1.561603 22 1 0 9.326643 -0.102870 0.620288 23 6 0 2.838079 -0.226098 2.203089 24 6 0 1.470250 -0.488520 0.173887 25 6 0 1.788434 -1.977779 0.266154 26 6 0 3.300645 -2.140146 0.606879 27 6 0 3.912512 -0.890973 1.333197 28 1 0 2.601372 -0.928800 3.013653 29 1 0 1.604202 -2.452016 -0.687671 30 1 0 3.363495 -2.985315 1.299396 31 1 0 4.729040 -1.201701 1.976315 32 1 0 2.150806 -0.024429 -0.531790 33 8 0 1.635161 0.067445 1.489295 34 8 0 0.201892 -0.132277 -0.270758 35 8 0 0.925786 -2.630662 1.196094 36 1 0 0.999949 -2.191121 2.058551 37 8 0 3.966287 -2.426095 -0.608755 38 1 0 4.911120 -2.218735 -0.527576 39 6 0 3.302510 1.064814 2.893142 40 8 0 2.405471 2.048451 2.881056 41 8 0 4.386686 1.140384 3.419813 42 6 0 -1.970836 0.540236 0.438289 43 6 0 -3.504642 -0.562869 -1.006294 44 6 0 -3.047681 -1.831306 -0.241019 45 6 0 -1.513733 -1.885988 -0.179851 46 6 0 -0.926322 -0.588423 0.480422 47 1 0 -2.709441 0.344566 1.215490 48 1 0 -3.388051 -2.700713 -0.808513 49 1 0 -1.234633 -2.749225 0.408789 50 1 0 -0.648022 -0.781161 1.507864 51 1 0 -3.534204 -0.736727 -2.078669 52 8 0 -2.612024 0.536532 -0.842361 53 8 0 -4.785859 -0.214208 -0.544663 54 8 0 -3.542237 -1.863959 1.084422 55 1 0 -4.517074 -1.908311 1.023402 56 8 0 -0.969892 -2.102872 -1.476293 57 1 0 -0.885676 -1.236605 -1.908298 58 6 0 -1.395787 1.920208 0.741320 59 8 0 -1.955690 2.875384 -0.014375 60 8 0 -0.607002 2.129563 1.633760 61 6 0 -1.516839 4.219188 0.264993 62 1 0 -2.064515 4.855087 -0.418250 63 1 0 -1.734802 4.488156 1.295160 64 1 0 -0.447333 4.312894 0.096891 65 6 0 -7.147708 -0.300631 -1.220211 66 6 0 -7.172268 1.029865 0.820946 67 6 0 -6.209364 2.110777 0.255717 68 6 0 -5.819701 1.825236 -1.210518 69 6 0 -5.740612 0.321335 -1.460571 70 1 0 -7.702713 -0.251557 -2.149916 71 1 0 -5.296811 2.113712 0.858541 72 1 0 -6.613407 2.231076 -1.831569 73 1 0 -5.408778 0.140799 -2.483166 74 1 0 -6.625499 0.246269 1.329312 75 8 0 -7.912449 0.442051 -0.276697 76 8 0 -8.054459 1.549941 1.743487 77 1 0 -8.445746 2.336870 1.324304 78 8 0 -6.866159 3.371463 0.343707 79 1 0 -6.284815 4.024642 -0.080115 80 8 0 -4.634098 2.505623 -1.592833 81 1 0 -3.869103 2.068465 -1.167927 82 6 0 -7.074247 -1.774083 -0.803422 83 8 0 -7.449153 -2.562809 -1.824967 84 8 0 -6.734920 -2.182241 0.286289 85 1 0 1.614820 1.788248 2.352399 86 6 0 -7.442503 -3.977644 -1.554171 87 1 0 -6.438694 -4.322770 -1.317396 88 1 0 -8.096745 -4.206634 -0.717604 89 1 0 -7.800229 -4.455156 -2.457557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1261330 0.0228881 0.0214587 Leave Link 202 at Thu Mar 27 10:49:43 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7753.2175370628 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 10:49:44 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= 841 RedAO= T EigKep= 1.08D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 725 725 725 725 725 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 10:49:46 2014, MaxMem= 1048576000 cpu: 20.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 10:49:46 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= 0.005341 0.008455 -0.009056 Rot= 0.999999 -0.001576 0.000040 0.000076 Ang= -0.18 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= -2856.86512869330 Leave Link 401 at Thu Mar 27 10:49:52 2014, MaxMem= 1048576000 cpu: 45.0 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 650000000 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= -2856.81691051740 DIIS: error= 3.57D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.81691051740 IErMin= 1 ErrMin= 3.57D-03 ErrMax= 3.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-02 BMatP= 7.21D-02 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.57D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.351 Goal= None Shift= 0.000 GapD= 1.351 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.49D-04 MaxDP=2.83D-02 OVMax= 3.72D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.49D-04 CP: 9.98D-01 E= -2856.94465461185 Delta-E= -0.127744094449 Rises=F Damp=F DIIS: error= 8.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94465461185 IErMin= 2 ErrMin= 8.43D-04 ErrMax= 8.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-03 BMatP= 7.21D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.43D-03 Coeff-Com: -0.228D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.226D-01 0.102D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=1.02D-02 DE=-1.28D-01 OVMax= 1.25D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.29D-04 CP: 9.98D-01 1.06D+00 E= -2856.94347649107 Delta-E= 0.001178120776 Rises=F Damp=F DIIS: error= 1.53D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.94465461185 IErMin= 2 ErrMin= 8.43D-04 ErrMax= 1.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-03 BMatP= 2.36D-03 IDIUse=3 WtCom= 2.03D-01 WtEn= 7.97D-01 Coeff-Com: -0.426D-01 0.633D+00 0.410D+00 Coeff-En: 0.000D+00 0.602D+00 0.398D+00 Coeff: -0.866D-02 0.608D+00 0.400D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=8.11D-05 MaxDP=7.46D-03 DE= 1.18D-03 OVMax= 1.11D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.33D-05 CP: 9.98D-01 1.08D+00 4.31D-01 E= -2856.94710570698 Delta-E= -0.003629215906 Rises=F Damp=F DIIS: error= 4.99D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94710570698 IErMin= 4 ErrMin= 4.99D-04 ErrMax= 4.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-04 BMatP= 2.36D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.99D-03 Coeff-Com: -0.208D-01 0.247D+00 0.229D+00 0.545D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.207D-01 0.246D+00 0.228D+00 0.547D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=2.39D-03 DE=-3.63D-03 OVMax= 4.00D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.48D-05 CP: 9.98D-01 1.08D+00 4.77D-01 6.52D-01 E= -2856.94724759807 Delta-E= -0.000141891094 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94724759807 IErMin= 5 ErrMin= 2.11D-04 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-05 BMatP= 2.29D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: -0.733D-02 0.703D-01 0.908D-01 0.363D+00 0.483D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.178D+00 0.822D+00 Coeff: -0.731D-02 0.702D-01 0.906D-01 0.363D+00 0.484D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=7.83D-06 MaxDP=8.06D-04 DE=-1.42D-04 OVMax= 1.48D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.94712927197 Delta-E= 0.000118326097 Rises=F Damp=F DIIS: error= 7.64D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94712927197 IErMin= 1 ErrMin= 7.64D-05 ErrMax= 7.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-06 BMatP= 9.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=7.83D-06 MaxDP=8.06D-04 DE= 1.18D-04 OVMax= 6.79D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.44D-05 CP: 1.00D+00 E= -2856.94713132894 Delta-E= -0.000002056970 Rises=F Damp=F DIIS: error= 7.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94713132894 IErMin= 2 ErrMin= 7.12D-05 ErrMax= 7.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-06 BMatP= 9.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.480D+00 0.520D+00 Coeff: 0.480D+00 0.520D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.65D-06 MaxDP=4.60D-04 DE=-2.06D-06 OVMax= 7.99D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.60D-06 CP: 1.00D+00 9.74D-01 E= -2856.94713545199 Delta-E= -0.000004123047 Rises=F Damp=F DIIS: error= 5.90D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.94713545199 IErMin= 3 ErrMin= 5.90D-05 ErrMax= 5.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-06 BMatP= 8.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D-01 0.375D+00 0.583D+00 Coeff: 0.420D-01 0.375D+00 0.583D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=2.40D-04 DE=-4.12D-06 OVMax= 4.37D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.02D-06 CP: 1.00D+00 9.91D-01 6.24D-01 E= -2856.94713772712 Delta-E= -0.000002275132 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94713772712 IErMin= 4 ErrMin= 1.76D-05 ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-07 BMatP= 3.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-02 0.209D+00 0.377D+00 0.417D+00 Coeff: -0.274D-02 0.209D+00 0.377D+00 0.417D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.11D-07 MaxDP=5.45D-05 DE=-2.28D-06 OVMax= 1.06D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.32D-07 CP: 1.00D+00 9.92D-01 6.41D-01 4.51D-01 E= -2856.94713798105 Delta-E= -0.000000253927 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94713798105 IErMin= 5 ErrMin= 1.80D-06 ErrMax= 1.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-09 BMatP= 3.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-02 0.103D+00 0.190D+00 0.236D+00 0.475D+00 Coeff: -0.328D-02 0.103D+00 0.190D+00 0.236D+00 0.475D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=1.15D-05 DE=-2.54D-07 OVMax= 1.43D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 7.01D-08 CP: 1.00D+00 9.92D-01 6.41D-01 4.62D-01 6.29D-01 E= -2856.94713798802 Delta-E= -0.000000006972 Rises=F Damp=F DIIS: error= 3.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94713798802 IErMin= 6 ErrMin= 3.17D-07 ErrMax= 3.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 8.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-02 0.316D-01 0.590D-01 0.760D-01 0.201D+00 0.634D+00 Coeff: -0.123D-02 0.316D-01 0.590D-01 0.760D-01 0.201D+00 0.634D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=2.18D-06 DE=-6.97D-09 OVMax= 4.52D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.41D-08 CP: 1.00D+00 9.92D-01 6.42D-01 4.64D-01 6.58D-01 CP: 9.15D-01 E= -2856.94713798830 Delta-E= -0.000000000280 Rises=F Damp=F DIIS: error= 2.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.94713798830 IErMin= 7 ErrMin= 2.90D-07 ErrMax= 2.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-11 BMatP= 2.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-03 0.166D-02 0.349D-02 0.576D-02 0.412D-01 0.403D+00 Coeff-Com: 0.545D+00 Coeff: -0.191D-03 0.166D-02 0.349D-02 0.576D-02 0.412D-01 0.403D+00 Coeff: 0.545D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=1.60D-06 DE=-2.80D-10 OVMax= 2.94D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.09D-09 CP: 1.00D+00 9.92D-01 6.42D-01 4.64D-01 6.67D-01 CP: 9.78D-01 6.70D-01 E= -2856.94713798833 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 9.01D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.94713798833 IErMin= 8 ErrMin= 9.01D-08 ErrMax= 9.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 9.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.754D-04-0.413D-02-0.746D-02-0.871D-02-0.583D-02 0.158D+00 Coeff-Com: 0.352D+00 0.517D+00 Coeff: 0.754D-04-0.413D-02-0.746D-02-0.871D-02-0.583D-02 0.158D+00 Coeff: 0.352D+00 0.517D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.93D-09 MaxDP=4.83D-07 DE=-3.09D-11 OVMax= 7.48D-07 SCF Done: E(RB3LYP) = -2856.94713799 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0085 KE= 2.832819504316D+03 PE=-2.219804955113D+04 EE= 8.755065371760D+03 Leave Link 502 at Thu Mar 27 10:53:19 2014, MaxMem= 1048576000 cpu: 1648.6 (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 Thu Mar 27 10:53:20 2014, MaxMem= 1048576000 cpu: 4.4 (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 Thu Mar 27 10:53:20 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 Thu Mar 27 10:54:15 2014, MaxMem= 1048576000 cpu: 439.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-8.86968556D-01 5.05293574D-01-4.76211725D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001866754 0.002391265 0.000404684 2 6 -0.003851883 -0.005115504 -0.009528389 3 6 -0.002821392 -0.000708440 0.001470520 4 6 0.001192308 0.000784811 -0.001055328 5 6 -0.002463832 0.003934941 0.001020249 6 1 0.005780506 0.001696236 0.001608519 7 1 -0.002830099 -0.001851081 -0.001524012 8 1 0.000792558 -0.001597373 -0.002804766 9 1 -0.000070835 0.002788188 0.007692370 10 8 -0.003860639 0.002216947 0.000244249 11 8 0.000583993 0.002254544 0.000657314 12 8 0.000304763 -0.000201562 -0.002335139 13 1 0.000108424 0.000371555 0.001179776 14 8 -0.000431628 0.000554580 0.001399552 15 1 0.000143340 -0.000912198 -0.000125384 16 6 -0.001658185 0.004340560 0.006040237 17 8 -0.001317603 -0.002944015 -0.000236780 18 8 0.004346403 -0.004909663 -0.003197370 19 6 0.002021651 -0.000705297 -0.000950749 20 1 -0.001653563 -0.001123012 0.001792263 21 1 0.005151429 -0.002083360 0.000969437 22 1 0.000217607 0.002591416 -0.001954913 23 6 -0.001255840 -0.002882889 -0.004520198 24 6 -0.003410225 -0.004903742 0.001242157 25 6 0.002129742 0.002628044 0.004752872 26 6 0.002116153 0.001474425 -0.002924587 27 6 -0.004512004 0.000716803 -0.003693676 28 1 0.000018625 -0.002426474 0.002318771 29 1 -0.000858648 -0.003364366 -0.005633618 30 1 0.000941888 -0.003267004 0.003199721 31 1 0.003887744 -0.002120278 0.003614196 32 1 0.004419821 0.004045245 -0.003373329 33 8 -0.001090613 0.003845168 0.001893476 34 8 0.002868249 0.002671938 0.001852476 35 8 0.009018375 -0.003513345 0.001984774 36 1 0.000600842 0.000451219 -0.000923540 37 8 -0.002634458 0.000965826 0.001344200 38 1 -0.001065849 -0.000612408 0.000907187 39 6 -0.005244522 -0.001343342 -0.006629890 40 8 0.001128528 0.004606409 0.001435590 41 8 0.003362806 0.002011974 0.003703715 42 6 0.003802615 -0.000319481 -0.002816810 43 6 -0.004675865 0.003264781 0.004036945 44 6 0.001419031 0.004839356 -0.001850745 45 6 -0.003312555 0.003883850 -0.002748054 46 6 -0.006158193 0.001483738 -0.003494915 47 1 -0.003444193 -0.001359675 0.003704396 48 1 -0.001724425 -0.003106321 -0.002119853 49 1 0.001674478 -0.002759817 0.002824347 50 1 0.000158654 0.000947795 0.003866591 51 1 0.001114897 -0.001764486 -0.005359599 52 8 0.001474014 -0.001616242 -0.000928899 53 8 0.000984784 -0.011480253 0.003131970 54 8 -0.002635971 -0.001216213 -0.000269836 55 1 0.001969217 0.001789577 0.000648279 56 8 -0.004816649 0.000142694 -0.000726420 57 1 0.001987193 -0.000248761 0.001396434 58 6 -0.006011914 -0.002908664 -0.003160375 59 8 0.002265367 0.000557515 0.000464447 60 8 0.006043349 0.000965396 0.003744058 61 6 -0.000111298 -0.001168842 0.000323471 62 1 -0.003193771 0.001871809 -0.003727490 63 1 -0.001273163 0.000052292 0.004040030 64 1 0.004043631 -0.000504959 -0.000978126 65 6 0.004402575 0.003986046 0.009330658 66 6 0.001495144 0.003858269 -0.003316937 67 6 -0.001375650 -0.000590459 -0.002917146 68 6 0.003985114 0.000261504 0.000544006 69 6 -0.000917926 0.004625417 0.003634985 70 1 -0.002801186 0.001600693 -0.005505659 71 1 0.002227249 0.000456242 0.003097218 72 1 -0.004316542 0.002718373 -0.003589792 73 1 -0.000063893 -0.002668724 -0.004516427 74 1 0.004995692 -0.004505709 0.001853078 75 8 -0.002211797 -0.000525901 0.000473634 76 8 -0.004196672 -0.002221734 -0.005649386 77 1 0.001205995 0.002632543 0.002479518 78 8 0.000152906 0.000375159 0.000636442 79 1 -0.000644770 -0.001259839 -0.000116788 80 8 -0.004106039 0.000531160 0.000500129 81 1 -0.000067131 0.000961512 -0.000417584 82 6 0.000803888 0.004084209 -0.001714099 83 8 0.000497809 -0.002503350 0.000271706 84 8 0.001313729 -0.002285654 0.002393918 85 1 0.001825622 -0.001540443 0.001284091 86 6 0.000434678 0.001351324 0.000601195 87 1 0.004084301 -0.000165231 0.000719849 88 1 -0.002773057 -0.000092976 0.003252181 89 1 -0.001766456 -0.001184263 -0.004645266 ------------------------------------------------------------------- Cartesian Forces: Max 0.011480253 RMS 0.002975380 Leave Link 716 at Thu Mar 27 10:54:15 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 0.031168171 RMS 0.003135697 Search for a local minimum. Step number 3 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31357D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.81D-03 DEPred=-1.90D-02 R= 4.65D-01 Trust test= 4.65D-01 RLast= 6.17D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00309 0.00309 0.00486 0.00522 Eigenvalues --- 0.00530 0.00533 0.00564 0.00654 0.00712 Eigenvalues --- 0.00929 0.00977 0.00988 0.01010 0.01082 Eigenvalues --- 0.01122 0.01261 0.01280 0.01299 0.01315 Eigenvalues --- 0.01348 0.01356 0.01359 0.01397 0.01422 Eigenvalues --- 0.01433 0.01455 0.01479 0.01513 0.01523 Eigenvalues --- 0.01536 0.01540 0.01563 0.01571 0.01587 Eigenvalues --- 0.01613 0.01686 0.01806 0.01834 0.02146 Eigenvalues --- 0.02158 0.02200 0.02291 0.02373 0.03023 Eigenvalues --- 0.03066 0.03087 0.03231 0.03438 0.03623 Eigenvalues --- 0.03850 0.04204 0.04346 0.04414 0.04522 Eigenvalues --- 0.04540 0.04635 0.04695 0.04762 0.04813 Eigenvalues --- 0.04830 0.04873 0.04960 0.04997 0.05083 Eigenvalues --- 0.05115 0.05119 0.05175 0.05243 0.05322 Eigenvalues --- 0.05458 0.05598 0.05855 0.05896 0.05954 Eigenvalues --- 0.06060 0.06456 0.06467 0.06567 0.06630 Eigenvalues --- 0.06731 0.06767 0.06870 0.06894 0.06923 Eigenvalues --- 0.06989 0.07100 0.07132 0.07196 0.07246 Eigenvalues --- 0.07659 0.08150 0.08192 0.08513 0.09361 Eigenvalues --- 0.09399 0.09611 0.09619 0.10022 0.10185 Eigenvalues --- 0.10192 0.10615 0.10632 0.10670 0.10791 Eigenvalues --- 0.11040 0.11270 0.12010 0.12553 0.12596 Eigenvalues --- 0.13565 0.15231 0.15503 0.15615 0.15746 Eigenvalues --- 0.15929 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 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16030 0.16263 Eigenvalues --- 0.16732 0.16738 0.16991 0.17603 0.17654 Eigenvalues --- 0.17926 0.18669 0.19190 0.19429 0.19535 Eigenvalues --- 0.19931 0.19973 0.20059 0.20288 0.20375 Eigenvalues --- 0.20624 0.20713 0.21423 0.23146 0.23930 Eigenvalues --- 0.24953 0.24996 0.24997 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25798 0.25961 0.26040 Eigenvalues --- 0.26217 0.26672 0.26971 0.27015 0.27504 Eigenvalues --- 0.27682 0.27814 0.27887 0.28055 0.28205 Eigenvalues --- 0.28245 0.28313 0.28553 0.30400 0.30421 Eigenvalues --- 0.30458 0.30508 0.30582 0.30588 0.30617 Eigenvalues --- 0.30655 0.30681 0.30756 0.30807 0.30875 Eigenvalues --- 0.30918 0.31003 0.31051 0.31074 0.31218 Eigenvalues --- 0.31309 0.31385 0.31530 0.31666 0.31768 Eigenvalues --- 0.31804 0.31865 0.31922 0.31930 0.31944 Eigenvalues --- 0.31957 0.32284 0.32647 0.33525 0.34076 Eigenvalues --- 0.37677 0.38113 0.38668 0.39306 0.40587 Eigenvalues --- 0.40792 0.40994 0.41056 0.41105 0.41206 Eigenvalues --- 0.41257 0.41403 0.41729 0.42328 0.42579 Eigenvalues --- 0.42797 0.43061 0.43555 0.43617 0.43748 Eigenvalues --- 0.43754 0.44098 0.44156 0.44701 0.45819 Eigenvalues --- 0.47233 0.48643 0.51786 0.52053 0.52479 Eigenvalues --- 0.53123 0.53180 0.53519 0.53711 0.53775 Eigenvalues --- 0.53794 0.53871 0.54068 0.54134 0.54437 Eigenvalues --- 0.54533 0.55789 0.87968 0.89834 0.90286 Eigenvalues --- 0.90724 RFO step: Lambda=-9.90310841D-03 EMin= 3.06583008D-03 Quartic linear search produced a step of -0.32428. Iteration 1 RMS(Cart)= 0.23326286 RMS(Int)= 0.00392815 Iteration 2 RMS(Cart)= 0.02139875 RMS(Int)= 0.00009610 Iteration 3 RMS(Cart)= 0.00008622 RMS(Int)= 0.00009252 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009252 ITry= 1 IFail=0 DXMaxC= 8.49D-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 2.52229 0.00277 0.00223 0.00226 0.00455 2.52684 R2 2.61389 0.00105 0.00232 -0.00122 0.00115 2.61504 R3 2.83261 0.00812 -0.00504 0.02092 0.01588 2.84849 R4 2.89428 0.00007 0.00189 -0.00323 -0.00141 2.89287 R5 2.03950 0.00812 0.01801 -0.00499 0.01302 2.05252 R6 2.70769 -0.00086 -0.00286 -0.00081 -0.00367 2.70402 R7 2.68852 -0.00271 0.00165 -0.00952 -0.00787 2.68065 R8 2.89515 0.00081 0.00271 -0.00237 0.00031 2.89546 R9 2.05182 0.00607 0.01445 -0.00461 0.00983 2.06166 R10 2.68063 -0.00027 -0.00372 0.00456 0.00084 2.68147 R11 2.83297 -0.00103 -0.00324 0.00238 -0.00085 2.83212 R12 2.07881 0.00354 0.01122 -0.00637 0.00484 2.08366 R13 2.68453 -0.00117 -0.00096 -0.00055 -0.00152 2.68301 R14 2.03948 0.00320 0.00750 -0.00252 0.00498 2.04446 R15 2.70971 -0.00015 -0.00068 -0.00120 -0.00188 2.70783 R16 1.83801 -0.00031 -0.00158 0.00139 -0.00019 1.83783 R17 1.83946 -0.00084 -0.00195 0.00118 -0.00077 1.83868 R18 2.55101 0.00312 0.00985 -0.01442 -0.00457 2.54644 R19 2.27873 0.00530 0.00922 -0.00795 0.00127 2.28000 R20 2.71762 -0.00021 -0.00197 -0.00173 -0.00370 2.71392 R21 2.05186 0.00242 0.01014 -0.00581 0.00433 2.05618 R22 2.04748 0.00537 0.01265 -0.00432 0.00834 2.05582 R23 2.05873 0.00319 0.00892 -0.00356 0.00535 2.06409 R24 2.89885 -0.00201 0.00083 -0.00348 -0.00276 2.89609 R25 2.07598 0.00326 0.01201 -0.00799 0.00402 2.08000 R26 2.70084 -0.00059 -0.00148 -0.00034 -0.00183 2.69901 R27 2.90202 0.00337 -0.01028 0.02508 0.01479 2.91681 R28 2.88308 0.00760 0.00670 0.00317 0.00987 2.89296 R29 2.04974 0.00670 0.01575 -0.00417 0.01158 2.06132 R30 2.71660 0.00260 -0.00219 0.00388 0.00178 2.71838 R31 2.62757 0.00769 0.00907 -0.00790 0.00116 2.62873 R32 2.94533 -0.00244 -0.00303 -0.00389 -0.00686 2.93847 R33 2.04285 0.00659 0.01654 -0.00575 0.01079 2.05364 R34 2.69589 -0.00372 -0.00486 -0.00039 -0.00525 2.69064 R35 2.96533 -0.00219 -0.00563 0.00088 -0.00477 2.96056 R36 2.06823 0.00460 0.01207 -0.00540 0.00667 2.07490 R37 2.67422 -0.00375 -0.00017 -0.00620 -0.00637 2.66785 R38 2.05004 0.00568 0.01441 -0.00527 0.00914 2.05918 R39 2.70251 0.00632 0.00169 0.00515 0.00684 2.70935 R40 1.83462 -0.00057 -0.00129 0.00056 -0.00073 1.83389 R41 1.83439 -0.00109 -0.00105 0.00024 -0.00081 1.83358 R42 2.51580 0.00025 0.00790 -0.01112 -0.00322 2.51257 R43 2.28222 0.00476 0.01008 -0.00954 0.00054 2.28276 R44 1.86338 -0.00175 -0.00314 0.00132 -0.00182 1.86156 R45 2.90714 -0.00284 -0.00002 -0.00521 -0.00522 2.90193 R46 2.05960 0.00522 0.01495 -0.00730 0.00765 2.06725 R47 2.70647 0.00232 0.00014 0.00233 0.00249 2.70896 R48 2.88258 -0.00023 -0.00721 0.00995 0.00273 2.88531 R49 2.92962 -0.00211 -0.00181 -0.00290 -0.00475 2.92487 R50 2.05371 0.00554 0.01317 -0.00413 0.00904 2.06275 R51 2.69399 0.00029 -0.00036 -0.00348 -0.00385 2.69013 R52 2.65652 -0.00157 0.00658 -0.01458 -0.00800 2.64852 R53 2.90289 0.00098 0.00191 0.00020 0.00211 2.90499 R54 2.06471 0.00411 0.01147 -0.00519 0.00628 2.07099 R55 2.67411 0.00057 -0.00120 0.00220 0.00099 2.67510 R56 2.96674 0.00215 -0.00736 0.01160 0.00425 2.97099 R57 2.04368 0.00417 0.01583 -0.00903 0.00680 2.05047 R58 2.68817 -0.00168 -0.00315 0.00044 -0.00271 2.68547 R59 2.04426 0.00354 0.01307 -0.00675 0.00632 2.05058 R60 2.69725 0.00497 0.00260 0.00144 0.00404 2.70129 R61 1.84768 -0.00209 -0.00232 0.00019 -0.00213 1.84556 R62 1.83619 -0.00067 -0.00129 0.00076 -0.00053 1.83566 R63 2.53317 -0.00022 0.00839 -0.01156 -0.00317 2.53000 R64 2.28529 0.00687 0.00841 -0.00545 0.00296 2.28824 R65 2.72307 0.00000 -0.00406 0.00567 0.00161 2.72468 R66 2.04505 0.00507 0.01238 -0.00425 0.00812 2.05317 R67 2.05372 0.00410 0.01010 -0.00347 0.00663 2.06035 R68 2.05353 0.00409 0.01003 -0.00340 0.00663 2.06016 R69 2.94248 -0.00452 -0.00419 -0.00567 -0.00988 2.93259 R70 2.04823 0.00623 0.01640 -0.00705 0.00935 2.05758 R71 2.69021 -0.00355 -0.00247 -0.00278 -0.00527 2.68494 R72 2.89700 0.00114 -0.00662 0.01194 0.00532 2.90232 R73 2.93671 -0.00201 -0.00312 -0.00077 -0.00389 2.93282 R74 2.04529 0.00666 0.01548 -0.00476 0.01072 2.05601 R75 2.73731 -0.00290 -0.00297 -0.00136 -0.00429 2.73302 R76 2.60469 -0.00005 0.00540 -0.00847 -0.00307 2.60162 R77 2.91730 -0.00006 -0.00035 -0.00300 -0.00336 2.91394 R78 2.06677 0.00357 0.01102 -0.00596 0.00506 2.07184 R79 2.69142 -0.00053 -0.00309 0.00320 0.00010 2.69152 R80 2.88485 0.00447 0.00632 -0.00104 0.00529 2.89015 R81 2.05310 0.00622 0.01518 -0.00548 0.00970 2.06280 R82 2.68231 -0.00279 -0.00477 0.00178 -0.00299 2.67932 R83 2.06007 0.00466 0.01114 -0.00337 0.00777 2.06784 R84 1.84001 0.00057 -0.00197 0.00361 0.00164 1.84165 R85 1.83627 -0.00118 -0.00171 0.00039 -0.00133 1.83495 R86 1.84852 -0.00066 -0.00275 0.00285 0.00011 1.84863 R87 2.53969 0.00124 0.00867 -0.01050 -0.00183 2.53787 R88 2.29055 0.00329 0.00728 -0.00687 0.00042 2.29097 R89 2.72221 0.00008 -0.00439 0.00613 0.00175 2.72396 R90 2.05521 0.00398 0.00993 -0.00357 0.00635 2.06156 R91 2.05304 0.00419 0.01028 -0.00353 0.00675 2.05979 R92 2.04588 0.00498 0.01216 -0.00427 0.00789 2.05377 A1 2.17622 -0.00218 -0.00073 -0.00216 -0.00299 2.17323 A2 2.12632 -0.00302 0.00152 -0.00690 -0.00552 2.12079 A3 1.98041 0.00517 -0.00082 0.00849 0.00752 1.98793 A4 1.96540 -0.00031 -0.00040 0.00308 0.00276 1.96816 A5 1.97211 0.00037 0.00705 -0.01278 -0.00584 1.96627 A6 1.83978 0.00137 0.00200 0.00749 0.00944 1.84922 A7 1.82909 -0.00009 0.00034 -0.00015 0.00024 1.82933 A8 1.93181 -0.00039 0.00395 -0.00496 -0.00103 1.93077 A9 1.92780 -0.00103 -0.01338 0.00722 -0.00611 1.92169 A10 1.94130 -0.00061 -0.00248 -0.00500 -0.00761 1.93370 A11 1.90295 -0.00019 0.00114 -0.00412 -0.00298 1.89997 A12 1.93620 0.00108 -0.00046 0.00891 0.00857 1.94477 A13 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D68 -0.75857 -0.00081 0.01325 -0.05229 -0.03905 -0.79762 D69 -1.82689 -0.00030 0.02086 -0.04758 -0.02676 -1.85365 D70 1.28798 -0.00081 0.01854 -0.05949 -0.04099 1.24699 D71 0.19768 0.00089 0.01325 -0.02435 -0.01105 0.18663 D72 -2.97064 0.00037 0.01093 -0.03626 -0.02527 -2.99591 D73 0.94456 -0.00004 0.00105 -0.04260 -0.04150 0.90306 D74 -1.11669 -0.00064 -0.00971 -0.02319 -0.03278 -1.14947 D75 3.13074 -0.00523 -0.01098 -0.05295 -0.06394 3.06680 D76 -1.15494 0.00153 -0.00423 -0.01099 -0.01512 -1.17006 D77 3.06700 0.00093 -0.01500 0.00843 -0.00640 3.06060 D78 1.03124 -0.00366 -0.01626 -0.02134 -0.03756 0.99368 D79 3.01820 0.00008 -0.00010 -0.04724 -0.04759 2.97061 D80 0.95696 -0.00052 -0.01086 -0.02782 -0.03888 0.91808 D81 -1.07880 -0.00511 -0.01213 -0.05759 -0.07004 -1.14884 D82 0.86107 -0.00478 0.00254 -0.00627 -0.00376 0.85730 D83 -1.21687 -0.00003 -0.00434 0.02689 0.02248 -1.19440 D84 3.07806 0.01146 0.01302 0.04539 0.05818 3.13624 D85 1.04329 0.00266 -0.00487 0.04755 0.04295 1.08624 D86 -3.12683 0.00333 -0.00098 0.03760 0.03666 -3.09018 D87 -1.06679 -0.00238 -0.01057 0.01565 0.00478 -1.06202 D88 0.42377 0.00151 -0.00619 0.02120 0.01506 0.43883 D89 2.47545 0.00107 0.00347 0.00250 0.00600 2.48145 D90 -1.73849 0.00074 -0.00345 0.01651 0.01314 -1.72535 D91 2.50292 0.00094 -0.00296 0.01852 0.01548 2.51840 D92 -1.72858 0.00050 0.00671 -0.00018 0.00642 -1.72216 D93 0.34066 0.00017 -0.00021 0.01383 0.01356 0.35422 D94 -1.73906 -0.00189 -0.00869 0.01989 0.01121 -1.72785 D95 0.31263 -0.00233 0.00097 0.00119 0.00215 0.31478 D96 2.38187 -0.00266 -0.00595 0.01519 0.00929 2.39116 D97 -0.98244 0.00100 -0.00766 0.03418 0.02663 -0.95580 D98 1.15537 0.00096 -0.01194 0.02383 0.01201 1.16738 D99 -3.06152 -0.00184 -0.00917 0.00803 -0.00138 -3.06290 D100 -1.56571 0.00059 0.00633 -0.01014 -0.00381 -1.56952 D101 0.55922 -0.00137 0.00281 -0.01028 -0.00746 0.55176 D102 2.63500 -0.00035 0.00333 -0.00793 -0.00463 2.63037 D103 2.68105 0.00065 -0.00838 0.01284 0.00444 2.68550 D104 -1.47720 -0.00131 -0.01190 0.01270 0.00079 -1.47641 D105 0.59858 -0.00029 -0.01138 0.01505 0.00363 0.60221 D106 0.54625 0.00009 0.00040 -0.00652 -0.00612 0.54013 D107 2.67118 -0.00186 -0.00312 -0.00667 -0.00977 2.66141 D108 -1.53623 -0.00084 -0.00260 -0.00431 -0.00694 -1.54316 D109 2.78033 0.00040 -0.00783 0.01906 0.01127 2.79160 D110 0.60377 0.00058 -0.00255 0.01722 0.01467 0.61844 D111 -1.49376 0.00018 -0.00089 0.01193 0.01100 -1.48276 D112 2.50739 -0.00534 -0.01542 -0.11028 -0.12564 2.38175 D113 -1.69783 -0.00791 -0.01509 -0.12381 -0.13896 -1.83679 D114 0.43274 -0.00211 -0.01111 -0.09456 -0.10567 0.32707 D115 -0.08447 0.00053 0.01418 -0.02262 -0.00845 -0.09292 D116 3.08473 0.00097 0.01580 -0.00980 0.00600 3.09073 D117 -2.87043 0.00257 0.00461 -0.00411 0.00048 -2.86995 D118 1.33682 -0.00035 0.00430 -0.00722 -0.00298 1.33384 D119 -0.78103 -0.00042 0.00417 -0.01400 -0.00986 -0.79089 D120 1.33731 0.00202 0.00103 -0.00589 -0.00482 1.33249 D121 -0.73863 -0.00090 0.00072 -0.00901 -0.00829 -0.74692 D122 -2.85648 -0.00097 0.00060 -0.01579 -0.01516 -2.87165 D123 -0.82169 0.00183 0.01262 -0.01996 -0.00734 -0.82903 D124 -2.89763 -0.00109 0.01231 -0.02308 -0.01080 -2.90843 D125 1.26771 -0.00117 0.01219 -0.02986 -0.01768 1.25003 D126 1.26417 0.00201 -0.01355 0.03604 0.02246 1.28663 D127 -0.79480 0.00039 -0.01850 0.03856 0.02006 -0.77474 D128 -2.82613 -0.00188 -0.02255 0.03507 0.01254 -2.81358 D129 2.48247 0.00029 -0.00526 -0.00204 -0.00731 2.47517 D130 -0.75548 0.00170 0.00325 0.02592 0.02897 -0.72651 D131 -1.73228 -0.00103 -0.00123 -0.01418 -0.01534 -1.74761 D132 1.31296 0.00039 0.00728 0.01378 0.02094 1.33390 D133 0.33633 -0.00059 -0.00251 -0.00373 -0.00601 0.33032 D134 -2.90162 0.00083 0.00600 0.02423 0.03027 -2.87135 D135 1.49733 0.00041 0.00265 0.00250 0.00516 1.50249 D136 -0.54589 -0.00036 -0.00579 0.00620 0.00041 -0.54548 D137 -2.68362 0.00017 -0.00136 0.00338 0.00200 -2.68162 D138 -0.55310 0.00063 -0.00540 0.01192 0.00657 -0.54653 D139 -2.59632 -0.00014 -0.01384 0.01562 0.00182 -2.59450 D140 1.54914 0.00040 -0.00942 0.01279 0.00341 1.55254 D141 -2.67990 0.00034 0.01778 -0.00922 0.00857 -2.67133 D142 1.56007 -0.00043 0.00934 -0.00552 0.00382 1.56388 D143 -0.57766 0.00010 0.01377 -0.00834 0.00541 -0.57226 D144 -0.55729 0.00048 0.01597 -0.02977 -0.01369 -0.57098 D145 -2.67485 0.00114 0.00954 -0.01934 -0.00971 -2.68456 D146 1.55025 -0.00345 -0.00096 -0.02494 -0.02597 1.52428 D147 -2.51104 0.00181 -0.00126 0.03226 0.03079 -2.48026 D148 -0.38829 0.00024 0.00615 0.02205 0.02804 -0.36025 D149 1.61382 0.00413 0.00899 0.03309 0.04244 1.65626 D150 0.98786 0.00066 -0.00442 0.00899 0.00458 0.99244 D151 3.08446 0.00023 -0.00017 0.00294 0.00272 3.08718 D152 -1.18270 -0.00007 -0.00675 0.01612 0.00935 -1.17335 D153 3.03069 0.00059 0.00119 0.00398 0.00518 3.03587 D154 -1.15590 0.00017 0.00543 -0.00207 0.00332 -1.15257 D155 0.86012 -0.00014 -0.00115 0.01111 0.00995 0.87008 D156 -1.15712 0.00100 -0.00002 0.00786 0.00787 -1.14925 D157 0.93948 0.00058 0.00422 0.00182 0.00601 0.94550 D158 2.95551 0.00027 -0.00235 0.01499 0.01264 2.96814 D159 1.10515 -0.00196 0.00347 -0.03487 -0.03140 1.07375 D160 -3.05615 -0.00062 0.00165 -0.03067 -0.02902 -3.08517 D161 -0.99832 -0.00043 0.00582 -0.03188 -0.02606 -1.02438 D162 -2.37719 0.00377 0.00678 0.01098 0.01785 -2.35934 D163 -0.33427 0.00067 0.00570 -0.00438 0.00128 -0.33299 D164 1.77269 -0.00072 0.00256 -0.01054 -0.00809 1.76460 D165 1.82603 0.00302 -0.00054 0.01854 0.01809 1.84412 D166 -2.41424 -0.00009 -0.00162 0.00318 0.00153 -2.41271 D167 -0.30728 -0.00148 -0.00476 -0.00297 -0.00785 -0.31512 D168 -0.21596 0.00205 0.00403 0.00574 0.00986 -0.20610 D169 1.82695 -0.00105 0.00296 -0.00962 -0.00670 1.82025 D170 -2.34928 -0.00245 -0.00018 -0.01578 -0.01608 -2.36535 D171 1.49341 0.00122 -0.02069 0.07206 0.05141 1.54482 D172 -0.67389 0.00148 -0.02270 0.08022 0.05754 -0.61635 D173 -2.75286 0.00138 -0.02086 0.07545 0.05453 -2.69833 D174 2.40049 -0.00057 -0.04049 0.08647 0.04618 2.44668 D175 -1.81164 -0.00147 -0.04634 0.08987 0.04351 -1.76813 D176 0.26208 0.00355 -0.03310 0.10501 0.07174 0.33382 D177 3.08461 0.00041 0.01111 -0.00405 0.00735 3.09196 D178 0.04063 -0.00104 0.00102 -0.02986 -0.02914 0.01149 D179 -3.13430 0.00007 0.00028 0.00091 0.00119 -3.13311 D180 -1.04332 -0.00009 -0.00145 0.00254 0.00106 -1.04226 D181 1.06211 0.00018 0.00156 -0.00044 0.00114 1.06326 D182 -2.68999 0.00393 -0.00199 0.02156 0.01948 -2.67052 D183 1.53635 -0.00159 -0.00548 0.00504 -0.00048 1.53587 D184 -0.56247 -0.00059 -0.00299 0.00000 -0.00301 -0.56548 D185 1.56490 0.00387 -0.00076 0.01469 0.01387 1.57876 D186 -0.49195 -0.00165 -0.00426 -0.00183 -0.00609 -0.49804 D187 -2.59077 -0.00065 -0.00176 -0.00687 -0.00861 -2.59938 D188 -0.61932 0.00404 0.00614 0.01429 0.02040 -0.59892 D189 -2.67617 -0.00148 0.00265 -0.00223 0.00044 -2.67572 D190 1.50820 -0.00048 0.00514 -0.00727 -0.00208 1.50612 D191 -0.62587 0.00218 0.00165 0.00189 0.00351 -0.62235 D192 -2.68068 0.00100 -0.00294 0.00478 0.00178 -2.67891 D193 1.57918 -0.00195 -0.00593 -0.00736 -0.01331 1.56586 D194 -1.84816 0.00123 -0.00794 0.02909 0.02115 -1.82702 D195 1.29849 0.00047 -0.00942 0.00623 -0.00318 1.29531 D196 0.22927 -0.00005 0.00003 0.01398 0.01394 0.24321 D197 -2.90727 -0.00082 -0.00145 -0.00888 -0.01038 -2.91765 D198 2.23193 0.00011 -0.00350 0.02783 0.02438 2.25631 D199 -0.90460 -0.00066 -0.00498 0.00497 0.00005 -0.90455 D200 1.62841 -0.00064 0.00846 -0.02340 -0.01493 1.61348 D201 -0.45613 -0.00091 0.00278 -0.02217 -0.01937 -0.47550 D202 -2.54442 -0.00036 0.00634 -0.02559 -0.01925 -2.56368 D203 -0.46065 -0.00152 -0.00365 -0.00822 -0.01185 -0.47250 D204 -2.54519 -0.00179 -0.00932 -0.00699 -0.01629 -2.56148 D205 1.64970 -0.00124 -0.00577 -0.01041 -0.01617 1.63353 D206 -2.57782 0.00107 0.01978 -0.02220 -0.00247 -2.58029 D207 1.62082 0.00080 0.01411 -0.02097 -0.00691 1.61392 D208 -0.46747 0.00135 0.01766 -0.02439 -0.00679 -0.47426 D209 1.14243 0.00009 0.00569 0.00330 0.00900 1.15143 D210 -0.97360 0.00015 -0.00277 0.01430 0.01161 -0.96199 D211 -2.99485 0.00004 0.00088 0.00619 0.00689 -2.98797 D212 0.87156 -0.00187 0.01858 -0.08724 -0.06863 0.80293 D213 2.99710 -0.00173 0.02802 -0.09241 -0.06439 2.93271 D214 -1.23953 -0.00227 0.02742 -0.09615 -0.06877 -1.30829 D215 -0.58465 0.00087 -0.00211 0.00299 0.00087 -0.58378 D216 1.46595 0.00022 0.00483 -0.01444 -0.00964 1.45631 D217 -2.79503 -0.00154 0.00015 -0.01840 -0.01824 -2.81327 D218 1.50298 0.00089 0.00163 -0.00001 0.00161 1.50459 D219 -2.72960 0.00024 0.00857 -0.01745 -0.00890 -2.73850 D220 -0.70739 -0.00152 0.00388 -0.02141 -0.01750 -0.72489 D221 -2.67570 0.00130 0.00369 0.00250 0.00616 -2.66954 D222 -0.62510 0.00064 0.01062 -0.01494 -0.00435 -0.62945 D223 1.39711 -0.00111 0.00594 -0.01890 -0.01296 1.38416 D224 -3.06043 0.00031 -0.00265 0.01868 0.01603 -3.04440 D225 -0.92725 -0.00002 -0.00887 0.01663 0.00775 -0.91951 D226 1.15469 0.00077 -0.00197 0.01814 0.01618 1.17087 D227 -1.00873 0.00506 0.01773 0.00720 0.02494 -0.98379 D228 1.08556 -0.00017 0.00642 0.00081 0.00722 1.09278 D229 -3.08492 -0.00040 0.00098 0.00059 0.00148 -3.08344 D230 -3.04459 0.00444 0.00657 0.02887 0.03547 -3.00912 D231 -0.95030 -0.00079 -0.00473 0.02248 0.01775 -0.93255 D232 1.16241 -0.00102 -0.01018 0.02227 0.01201 1.17442 D233 1.19753 0.00448 0.01470 0.01944 0.03418 1.23171 D234 -2.99137 -0.00075 0.00339 0.01305 0.01646 -2.97491 D235 -0.87866 -0.00098 -0.00205 0.01284 0.01073 -0.86794 D236 1.27653 -0.00049 -0.00651 0.00947 0.00299 1.27951 D237 -0.91401 0.00029 -0.00341 -0.00153 -0.00497 -0.91898 D238 -2.97674 -0.00026 -0.00115 -0.00451 -0.00566 -2.98240 D239 -3.12640 -0.00064 0.00648 -0.02978 -0.02332 3.13347 D240 0.01021 0.00012 0.00794 -0.00735 0.00061 0.01082 D241 -1.08816 -0.00005 -0.00143 0.00280 0.00134 -1.08682 D242 1.01698 0.00006 0.00117 -0.00042 0.00077 1.01775 D243 3.10622 0.00011 0.00001 0.00159 0.00161 3.10783 Item Value Threshold Converged? Maximum Force 0.031168 0.000450 NO RMS Force 0.003136 0.000300 NO Maximum Displacement 0.848987 0.001800 NO RMS Displacement 0.240226 0.001200 NO Predicted change in Energy=-8.894582D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 10:54:15 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.107214 -0.634060 -0.785742 2 6 0 5.573579 0.650949 0.569699 3 6 0 5.678624 1.725719 -0.515341 4 6 0 5.731243 1.089230 -1.908102 5 6 0 6.734009 -0.024538 -1.915855 6 1 0 6.603244 2.285872 -0.368541 7 1 0 4.733860 0.672408 -2.125513 8 1 0 7.158091 -0.343930 -2.858514 9 1 0 5.674022 1.055147 1.572819 10 8 0 6.603709 -0.337027 0.468534 11 8 0 4.301043 0.047793 0.399114 12 8 0 4.628532 2.674124 -0.408939 13 1 0 3.802481 2.161868 -0.376407 14 8 0 6.085759 2.051611 -2.889908 15 1 0 5.477824 2.800165 -2.760323 16 6 0 8.087501 -1.779083 -0.794825 17 8 0 9.112514 -1.785033 0.079886 18 8 0 7.993827 -2.660213 -1.613684 19 6 0 9.414044 -0.677259 0.942691 20 1 0 8.718902 -0.628508 1.778354 21 1 0 10.421574 -0.870753 1.304563 22 1 0 9.401815 0.267903 0.395364 23 6 0 2.770712 -0.304468 2.263031 24 6 0 1.447697 -0.774148 0.249277 25 6 0 1.907193 -2.226734 0.399186 26 6 0 3.427338 -2.216129 0.726259 27 6 0 3.901153 -0.887651 1.408225 28 1 0 2.609638 -0.998207 3.102253 29 1 0 1.771016 -2.763469 -0.535893 30 1 0 3.582339 -3.026027 1.451256 31 1 0 4.751928 -1.095024 2.056733 32 1 0 2.114803 -0.279260 -0.457765 33 8 0 1.548444 -0.148644 1.540746 34 8 0 0.178722 -0.487673 -0.243366 35 8 0 1.154724 -2.933241 1.379960 36 1 0 1.196446 -2.439162 2.214182 37 8 0 4.105054 -2.467169 -0.486493 38 1 0 5.024639 -2.165792 -0.415792 39 6 0 3.123536 1.057050 2.898807 40 8 0 2.160984 1.972608 2.843365 41 8 0 4.187891 1.237568 3.440825 42 6 0 -1.959327 0.276882 0.431446 43 6 0 -3.527509 -0.635017 -1.098272 44 6 0 -3.185146 -1.960446 -0.376028 45 6 0 -1.661451 -2.139099 -0.278077 46 6 0 -0.995981 -0.918737 0.456513 47 1 0 -2.737820 0.098328 1.178955 48 1 0 -3.580575 -2.779159 -0.987896 49 1 0 -1.465499 -3.048083 0.281132 50 1 0 -0.764256 -1.158525 1.489124 51 1 0 -3.547033 -0.767924 -2.181536 52 8 0 -2.551845 0.376186 -0.870107 53 8 0 -4.783030 -0.216370 -0.637070 54 8 0 -3.713278 -2.001220 0.936735 55 1 0 -4.684712 -1.939164 0.857577 56 8 0 -1.105240 -2.335205 -1.571005 57 1 0 -0.900840 -1.457713 -1.934076 58 6 0 -1.288868 1.590748 0.825761 59 8 0 -1.730371 2.626054 0.100744 60 8 0 -0.498297 1.680299 1.738571 61 6 0 -1.188015 3.912592 0.460701 62 1 0 -1.655573 4.624669 -0.213684 63 1 0 -1.424965 4.149283 1.498278 64 1 0 -0.105286 3.916511 0.333425 65 6 0 -7.139990 -0.123734 -1.227796 66 6 0 -6.991025 1.253652 0.758912 67 6 0 -5.993001 2.260346 0.127117 68 6 0 -5.686422 1.907426 -1.342301 69 6 0 -5.709721 0.391062 -1.540189 70 1 0 -7.725524 -0.068209 -2.144099 71 1 0 -5.057233 2.229230 0.697552 72 1 0 -6.492775 2.336476 -1.940020 73 1 0 -5.433370 0.146454 -2.570329 74 1 0 -6.464230 0.442074 1.256459 75 8 0 -7.820861 0.690097 -0.282923 76 8 0 -7.801539 1.845211 1.701501 77 1 0 -8.120873 2.679331 1.311586 78 8 0 -6.576385 3.557606 0.200522 79 1 0 -5.982701 4.159827 -0.276690 80 8 0 -4.494518 2.522034 -1.802607 81 1 0 -3.729195 2.065369 -1.399221 82 6 0 -7.121871 -1.586336 -0.759518 83 8 0 -7.551972 -2.399197 -1.738226 84 8 0 -6.753696 -1.971281 0.329521 85 1 0 1.404498 1.626827 2.315558 86 6 0 -7.569547 -3.804615 -1.418404 87 1 0 -6.561411 -4.162302 -1.204267 88 1 0 -8.201758 -3.986029 -0.549216 89 1 0 -7.971321 -4.302983 -2.296673 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1264031 0.0233334 0.0219532 Leave Link 202 at Thu Mar 27 10:54:15 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7780.8293318941 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 10:54:15 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= 841 RedAO= T EigKep= 1.07D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 747 747 747 747 747 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 10:54:18 2014, MaxMem= 1048576000 cpu: 20.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 10:54:18 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.016919 -0.004780 0.004761 Rot= 0.999999 -0.000911 0.001303 -0.000163 Ang= -0.18 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= -2856.86304759582 Leave Link 401 at Thu Mar 27 10:54:24 2014, MaxMem= 1048576000 cpu: 45.2 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 650000000 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= -2856.82580299059 DIIS: error= 4.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.82580299059 IErMin= 1 ErrMin= 4.39D-03 ErrMax= 4.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-02 BMatP= 7.02D-02 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.376 Goal= None Shift= 0.000 GapD= 1.376 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.19D-04 MaxDP=2.52D-02 OVMax= 3.68D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.19D-04 CP: 9.99D-01 E= -2856.95014567531 Delta-E= -0.124342684720 Rises=F Damp=F DIIS: error= 6.89D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95014567531 IErMin= 2 ErrMin= 6.89D-04 ErrMax= 6.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-03 BMatP= 7.02D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.89D-03 Coeff-Com: -0.341D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.339D-01 0.103D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=9.78D-03 DE=-1.24D-01 OVMax= 1.46D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.26D-04 CP: 9.98D-01 1.06D+00 E= -2856.94795982187 Delta-E= 0.002185853436 Rises=F Damp=F DIIS: error= 1.34D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95014567531 IErMin= 2 ErrMin= 6.89D-04 ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-03 BMatP= 2.05D-03 IDIUse=3 WtCom= 2.15D-01 WtEn= 7.85D-01 Coeff-Com: -0.482D-01 0.682D+00 0.366D+00 Coeff-En: 0.000D+00 0.671D+00 0.329D+00 Coeff: -0.104D-01 0.673D+00 0.337D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=7.78D-05 MaxDP=7.80D-03 DE= 2.19D-03 OVMax= 1.20D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.11D-05 CP: 9.98D-01 1.08D+00 4.39D-01 E= -2856.95235150807 Delta-E= -0.004391686196 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95235150807 IErMin= 4 ErrMin= 2.43D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 2.05D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: -0.224D-01 0.266D+00 0.169D+00 0.587D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.223D-01 0.265D+00 0.169D+00 0.588D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=1.43D-03 DE=-4.39D-03 OVMax= 1.98D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.46D-05 CP: 9.98D-01 1.08D+00 4.39D-01 7.08D-01 E= -2856.95241151831 Delta-E= -0.000060010247 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95241151831 IErMin= 5 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-05 BMatP= 1.03D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.582D-02 0.526D-01 0.450D-01 0.382D+00 0.527D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.255D+00 0.745D+00 Coeff: -0.582D-02 0.525D-01 0.450D-01 0.381D+00 0.527D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.89D-06 MaxDP=7.02D-04 DE=-6.00D-05 OVMax= 6.70D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.95217462519 Delta-E= 0.000236893125 Rises=F Damp=F DIIS: error= 7.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95217462519 IErMin= 1 ErrMin= 7.17D-05 ErrMax= 7.17D-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= 0.210 Goal= None Shift= 0.000 RMSDP=6.89D-06 MaxDP=7.02D-04 DE= 2.37D-04 OVMax= 3.34D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.40D-05 CP: 1.00D+00 E= -2856.95218036786 Delta-E= -0.000005742675 Rises=F Damp=F DIIS: error= 3.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95218036786 IErMin= 2 ErrMin= 3.78D-05 ErrMax= 3.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-06 BMatP= 8.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D+00 0.694D+00 Coeff: 0.306D+00 0.694D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.32D-06 MaxDP=3.44D-04 DE=-5.74D-06 OVMax= 3.38D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.32D-06 CP: 1.00D+00 9.96D-01 E= -2856.95218049365 Delta-E= -0.000000125790 Rises=F Damp=F DIIS: error= 3.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.95218049365 IErMin= 3 ErrMin= 3.46D-05 ErrMax= 3.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-06 BMatP= 2.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-01 0.493D+00 0.495D+00 Coeff: 0.120D-01 0.493D+00 0.495D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=1.95D-04 DE=-1.26D-07 OVMax= 2.40D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.50D-07 CP: 1.00D+00 1.01D+00 5.13D-01 E= -2856.95218245807 Delta-E= -0.000001964421 Rises=F Damp=F DIIS: error= 8.58D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95218245807 IErMin= 4 ErrMin= 8.58D-06 ErrMax= 8.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 2.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-02 0.290D+00 0.320D+00 0.394D+00 Coeff: -0.451D-02 0.290D+00 0.320D+00 0.394D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.43D-07 MaxDP=4.53D-05 DE=-1.96D-06 OVMax= 6.58D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 1.01D+00 5.27D-01 4.73D-01 E= -2856.95218257945 Delta-E= -0.000000121372 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95218257945 IErMin= 5 ErrMin= 1.27D-06 ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-09 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-02 0.136D+00 0.154D+00 0.226D+00 0.487D+00 Coeff: -0.327D-02 0.136D+00 0.154D+00 0.226D+00 0.487D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=9.60D-08 MaxDP=6.85D-06 DE=-1.21D-07 OVMax= 9.92D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.46D-08 CP: 1.00D+00 1.01D+00 5.27D-01 4.68D-01 6.92D-01 E= -2856.95218258327 Delta-E= -0.000000003822 Rises=F Damp=F DIIS: error= 3.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95218258327 IErMin= 6 ErrMin= 3.60D-07 ErrMax= 3.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-10 BMatP= 5.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.344D-01 0.395D-01 0.661D-01 0.238D+00 0.623D+00 Coeff: -0.108D-02 0.344D-01 0.395D-01 0.661D-01 0.238D+00 0.623D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=2.05D-06 DE=-3.82D-09 OVMax= 4.18D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 1.00D+00 1.01D+00 5.28D-01 4.76D-01 7.36D-01 CP: 8.26D-01 E= -2856.95218258347 Delta-E= -0.000000000200 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95218258347 IErMin= 7 ErrMin= 1.77D-07 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-11 BMatP= 3.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03 0.136D-02 0.193D-02 0.677D-02 0.625D-01 0.309D+00 Coeff-Com: 0.619D+00 Coeff: -0.162D-03 0.136D-02 0.193D-02 0.677D-02 0.625D-01 0.309D+00 Coeff: 0.619D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=1.15D-06 DE=-2.00D-10 OVMax= 3.51D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.66D-09 CP: 1.00D+00 1.01D+00 5.28D-01 4.78D-01 7.48D-01 CP: 8.73D-01 7.65D-01 E= -2856.95218258341 Delta-E= 0.000000000058 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.95218258347 IErMin= 8 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 4.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-04-0.478D-02-0.521D-02-0.623D-02 0.459D-02 0.112D+00 Coeff-Com: 0.422D+00 0.477D+00 Coeff: 0.637D-04-0.478D-02-0.521D-02-0.623D-02 0.459D-02 0.112D+00 Coeff: 0.422D+00 0.477D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.13D-09 MaxDP=5.44D-07 DE= 5.82D-11 OVMax= 1.48D-06 SCF Done: E(RB3LYP) = -2856.95218258 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0086 KE= 2.832687396024D+03 PE=-2.225312002828D+04 EE= 8.782651117779D+03 Leave Link 502 at Thu Mar 27 10:57:48 2014, MaxMem= 1048576000 cpu: 1629.8 (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 Thu Mar 27 10:57:49 2014, MaxMem= 1048576000 cpu: 4.4 (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 Thu Mar 27 10:57:49 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 Thu Mar 27 10:58:44 2014, MaxMem= 1048576000 cpu: 437.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.03282975D+00 6.36869973D-01-5.60222665D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001870284 -0.000907371 0.000615385 2 6 -0.001756146 -0.002689145 -0.004534683 3 6 -0.000689046 0.000113008 0.001502450 4 6 0.000290898 0.000352681 -0.000504136 5 6 -0.000028912 0.001457896 0.000663038 6 1 0.002422949 0.000644672 0.000885957 7 1 -0.001305502 -0.001003320 -0.001056544 8 1 0.000222590 -0.000657464 -0.001265395 9 1 -0.000300287 0.001658370 0.003195485 10 8 0.003580296 0.000785757 0.001586285 11 8 0.000187601 0.003476514 0.000214370 12 8 0.000208903 -0.001106593 -0.001464688 13 1 -0.000257739 0.000346853 0.000875900 14 8 -0.000212265 0.000031518 0.000713717 15 1 0.000154846 -0.000438591 -0.000000234 16 6 0.002549970 0.007162349 -0.001140880 17 8 -0.001082043 -0.002284916 0.002546648 18 8 -0.000878367 -0.004952268 -0.002351239 19 6 -0.000463189 -0.000139491 -0.001940872 20 1 -0.001505308 -0.000098124 0.001740055 21 1 0.001882175 -0.000205146 0.000701252 22 1 -0.000435949 0.001262591 -0.001015561 23 6 -0.000591702 -0.000313364 -0.003366556 24 6 0.001267393 0.001317665 0.000285262 25 6 -0.002542110 0.001831084 0.003169253 26 6 0.000913708 0.001355326 -0.001601973 27 6 -0.001265203 -0.000940075 -0.000797357 28 1 -0.000179602 -0.000808676 0.001558068 29 1 -0.001071784 -0.001711783 -0.002589055 30 1 0.001121260 -0.001914160 0.001092731 31 1 0.001673305 -0.000374920 0.001667209 32 1 0.001881785 0.000954231 -0.001848578 33 8 0.001529293 -0.001135174 0.002745381 34 8 0.000316477 -0.004229005 -0.002201464 35 8 -0.000382984 -0.000430196 -0.001109008 36 1 -0.001013179 0.000673072 -0.000682389 37 8 -0.000723925 0.000977552 0.001190411 38 1 -0.000254592 -0.001178413 -0.000143239 39 6 -0.004150767 -0.002775688 -0.002388845 40 8 0.001749536 0.000637868 -0.001850737 41 8 0.005239268 0.000791335 0.002652828 42 6 0.000078510 0.002378558 0.001003334 43 6 -0.000977083 0.002221855 0.001034439 44 6 0.001057220 0.001085463 0.001025945 45 6 0.003323739 0.003953698 -0.002432281 46 6 -0.001474639 0.003374812 0.000356181 47 1 -0.002234856 -0.000592002 0.001166899 48 1 -0.000684434 -0.002084252 -0.000917106 49 1 0.001767095 -0.003313234 0.002733943 50 1 0.001180700 -0.001752446 0.001836564 51 1 0.000743217 -0.000543198 -0.002380215 52 8 0.000952260 0.001136945 -0.000603717 53 8 -0.000573032 -0.004943577 0.000855634 54 8 -0.000293165 -0.001605849 -0.001005300 55 1 -0.000208118 0.001294300 0.001158775 56 8 -0.003550930 0.000692407 -0.000241319 57 1 0.002141087 -0.000593051 0.001059350 58 6 -0.004012458 -0.003129167 -0.006899039 59 8 0.000619069 0.000275574 0.000867171 60 8 -0.000513046 0.003230933 0.003624849 61 6 0.000244152 -0.000109896 0.000352701 62 1 -0.001130245 0.000841854 -0.001518953 63 1 -0.000585819 0.000004598 0.001519081 64 1 0.001602935 -0.000176763 -0.000383488 65 6 -0.000054251 0.001560477 0.005053769 66 6 0.000667871 0.002146994 -0.000333555 67 6 -0.000879775 -0.000881182 -0.001767002 68 6 0.001633021 -0.000686980 0.000540100 69 6 0.001693239 0.002778592 0.001236010 70 1 -0.001902335 0.000358045 -0.002340810 71 1 0.001238835 0.000368241 0.001656246 72 1 -0.001816606 0.000983882 -0.001889037 73 1 -0.000218720 -0.001487145 -0.001995008 74 1 0.002416626 -0.001400430 0.000907509 75 8 -0.000761829 -0.000653095 -0.001103545 76 8 -0.003463559 -0.000584554 -0.001905072 77 1 0.002062829 0.000836009 0.001191418 78 8 0.000567052 -0.000033051 0.000664613 79 1 -0.000532881 -0.000231022 -0.000151450 80 8 -0.000079238 -0.000958502 -0.000026648 81 1 -0.000526776 0.000778239 0.001412328 82 6 0.001238225 0.003473451 -0.004356649 83 8 -0.000190306 -0.001305741 0.000102226 84 8 -0.000191060 -0.002587105 0.003799174 85 1 -0.002479588 0.000540240 0.001350115 86 6 0.000063495 0.000142890 0.000430910 87 1 0.001651952 -0.000081484 0.000217960 88 1 -0.001046100 -0.000007670 0.001251520 89 1 -0.000793644 -0.000253122 -0.001906820 ------------------------------------------------------------------- Cartesian Forces: Max 0.007162349 RMS 0.001813510 Leave Link 716 at Thu Mar 27 10:58:44 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 0.009924906 RMS 0.001601868 Search for a local minimum. Step number 4 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16019D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.04D-03 DEPred=-8.89D-03 R= 5.67D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-01 DXNew= 8.4853D-01 1.3552D+00 Trust test= 5.67D-01 RLast= 4.52D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00308 0.00310 0.00310 0.00484 0.00526 Eigenvalues --- 0.00532 0.00535 0.00582 0.00655 0.00719 Eigenvalues --- 0.00930 0.00973 0.00992 0.01010 0.01069 Eigenvalues --- 0.01112 0.01280 0.01288 0.01299 0.01326 Eigenvalues --- 0.01354 0.01357 0.01370 0.01414 0.01428 Eigenvalues --- 0.01454 0.01472 0.01487 0.01489 0.01525 Eigenvalues --- 0.01539 0.01543 0.01566 0.01572 0.01612 Eigenvalues --- 0.01669 0.01766 0.01822 0.01958 0.02154 Eigenvalues --- 0.02199 0.02229 0.02315 0.02378 0.03019 Eigenvalues --- 0.03066 0.03097 0.03250 0.03459 0.03652 Eigenvalues --- 0.03877 0.04223 0.04339 0.04447 0.04565 Eigenvalues --- 0.04583 0.04686 0.04718 0.04792 0.04803 Eigenvalues --- 0.04830 0.04875 0.04955 0.04987 0.05060 Eigenvalues --- 0.05131 0.05164 0.05196 0.05254 0.05340 Eigenvalues --- 0.05507 0.05654 0.05783 0.05901 0.05945 Eigenvalues --- 0.06121 0.06424 0.06440 0.06606 0.06648 Eigenvalues --- 0.06727 0.06790 0.06852 0.06877 0.06885 Eigenvalues --- 0.07036 0.07079 0.07114 0.07213 0.07397 Eigenvalues --- 0.07617 0.08067 0.08116 0.08486 0.09308 Eigenvalues --- 0.09412 0.09639 0.09770 0.10054 0.10226 Eigenvalues --- 0.10229 0.10646 0.10667 0.10721 0.10738 Eigenvalues --- 0.11081 0.11216 0.11894 0.12419 0.12532 Eigenvalues --- 0.13575 0.15074 0.15524 0.15612 0.15715 Eigenvalues --- 0.15928 0.15939 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 0.16041 0.16197 Eigenvalues --- 0.16606 0.16689 0.17047 0.17460 0.17651 Eigenvalues --- 0.17903 0.18767 0.19172 0.19323 0.19452 Eigenvalues --- 0.19681 0.19939 0.20063 0.20270 0.20558 Eigenvalues --- 0.20774 0.21068 0.21658 0.22578 0.23908 Eigenvalues --- 0.24889 0.24978 0.24986 0.24988 0.24995 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25639 0.25922 0.25969 Eigenvalues --- 0.26246 0.26658 0.26968 0.27176 0.27503 Eigenvalues --- 0.27625 0.27743 0.27842 0.27934 0.28150 Eigenvalues --- 0.28243 0.28287 0.28514 0.30399 0.30420 Eigenvalues --- 0.30457 0.30507 0.30570 0.30585 0.30616 Eigenvalues --- 0.30648 0.30673 0.30754 0.30793 0.30871 Eigenvalues --- 0.30918 0.31003 0.31034 0.31067 0.31110 Eigenvalues --- 0.31274 0.31332 0.31529 0.31644 0.31763 Eigenvalues --- 0.31793 0.31815 0.31918 0.31925 0.31936 Eigenvalues --- 0.31950 0.31961 0.32643 0.33522 0.33978 Eigenvalues --- 0.37806 0.38355 0.38821 0.40347 0.40572 Eigenvalues --- 0.40795 0.40964 0.41001 0.41088 0.41197 Eigenvalues --- 0.41264 0.41381 0.41772 0.42575 0.42661 Eigenvalues --- 0.42784 0.43063 0.43535 0.43655 0.43754 Eigenvalues --- 0.43796 0.44047 0.44162 0.44621 0.45791 Eigenvalues --- 0.47235 0.49132 0.51786 0.52109 0.52474 Eigenvalues --- 0.53122 0.53177 0.53528 0.53720 0.53768 Eigenvalues --- 0.53798 0.53862 0.54063 0.54123 0.54390 Eigenvalues --- 0.54863 0.56751 0.87263 0.89778 0.90337 Eigenvalues --- 0.90713 RFO step: Lambda=-8.53753696D-03 EMin= 3.07643578D-03 Quartic linear search produced a step of -0.25127. Iteration 1 RMS(Cart)= 0.21857369 RMS(Int)= 0.00613508 Iteration 2 RMS(Cart)= 0.03759904 RMS(Int)= 0.00017946 Iteration 3 RMS(Cart)= 0.00049151 RMS(Int)= 0.00007980 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00007980 ITry= 1 IFail=0 DXMaxC= 9.10D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52684 0.00020 -0.00114 0.00450 0.00335 2.53018 R2 2.61504 0.00045 -0.00029 0.00318 0.00289 2.61793 R3 2.84849 -0.00051 -0.00399 0.00999 0.00600 2.85449 R4 2.89287 -0.00052 0.00035 -0.00247 -0.00210 2.89077 R5 2.05252 0.00354 -0.00327 0.02739 0.02411 2.07663 R6 2.70402 0.00092 0.00092 -0.00093 -0.00001 2.70401 R7 2.68065 0.00016 0.00198 -0.00325 -0.00127 2.67938 R8 2.89546 0.00105 -0.00008 0.00445 0.00438 2.89984 R9 2.06166 0.00250 -0.00247 0.02035 0.01788 2.07954 R10 2.68147 -0.00052 -0.00021 -0.00223 -0.00244 2.67903 R11 2.83212 -0.00057 0.00021 -0.00352 -0.00330 2.82881 R12 2.08366 0.00177 -0.00122 0.01343 0.01221 2.09587 R13 2.68301 -0.00079 0.00038 -0.00309 -0.00271 2.68030 R14 2.04446 0.00138 -0.00125 0.01027 0.00902 2.05348 R15 2.70783 0.00203 0.00047 0.00287 0.00334 2.71117 R16 1.83783 0.00007 0.00005 -0.00075 -0.00070 1.83713 R17 1.83868 -0.00043 0.00019 -0.00207 -0.00188 1.83681 R18 2.54644 0.00011 0.00115 0.00524 0.00639 2.55283 R19 2.28000 0.00528 -0.00032 0.01039 0.01007 2.29007 R20 2.71392 0.00022 0.00093 -0.00116 -0.00023 2.71369 R21 2.05618 0.00230 -0.00109 0.01237 0.01128 2.06747 R22 2.05582 0.00201 -0.00209 0.01718 0.01509 2.07090 R23 2.06409 0.00160 -0.00135 0.01157 0.01023 2.07431 R24 2.89609 -0.00123 0.00069 -0.00526 -0.00450 2.89159 R25 2.08000 0.00172 -0.00101 0.01307 0.01206 2.09206 R26 2.69901 0.00005 0.00046 -0.00096 -0.00047 2.69854 R27 2.91681 -0.00073 -0.00372 0.00203 -0.00169 2.91512 R28 2.89296 -0.00144 -0.00248 0.01163 0.00915 2.90211 R29 2.06132 0.00278 -0.00291 0.02271 0.01980 2.08112 R30 2.71838 0.00160 -0.00045 0.00490 0.00442 2.72280 R31 2.62873 0.00101 -0.00029 0.01202 0.01173 2.64046 R32 2.93847 0.00170 0.00172 -0.00222 -0.00055 2.93792 R33 2.05364 0.00321 -0.00271 0.02361 0.02090 2.07454 R34 2.69064 -0.00062 0.00132 -0.00720 -0.00588 2.68476 R35 2.96056 0.00034 0.00120 -0.00554 -0.00435 2.95621 R36 2.07490 0.00229 -0.00168 0.01660 0.01493 2.08983 R37 2.66785 -0.00133 0.00160 -0.00705 -0.00545 2.66241 R38 2.05918 0.00237 -0.00230 0.01934 0.01705 2.07623 R39 2.70935 0.00164 -0.00172 0.01118 0.00946 2.71881 R40 1.83389 -0.00029 0.00018 -0.00142 -0.00124 1.83265 R41 1.83358 -0.00062 0.00020 -0.00221 -0.00201 1.83157 R42 2.51257 0.00136 0.00081 0.00417 0.00498 2.51755 R43 2.28276 0.00592 -0.00014 0.01095 0.01081 2.29357 R44 1.86156 0.00099 0.00046 -0.00146 -0.00100 1.86056 R45 2.90193 0.00654 0.00131 0.01085 0.01213 2.91406 R46 2.06725 0.00248 -0.00192 0.01911 0.01719 2.08443 R47 2.70896 -0.00016 -0.00063 0.00160 0.00096 2.70992 R48 2.88531 -0.00148 -0.00069 -0.00557 -0.00626 2.87905 R49 2.92487 -0.00084 0.00119 -0.00589 -0.00467 2.92021 R50 2.06275 0.00242 -0.00227 0.01880 0.01652 2.07928 R51 2.69013 0.00009 0.00097 -0.00094 0.00004 2.69017 R52 2.64852 -0.00048 0.00201 -0.00154 0.00047 2.64899 R53 2.90499 -0.00056 -0.00053 0.00199 0.00148 2.90648 R54 2.07099 0.00232 -0.00158 0.01565 0.01407 2.08506 R55 2.67510 0.00034 -0.00025 0.00088 0.00063 2.67573 R56 2.97099 -0.00078 -0.00107 0.00059 -0.00049 2.97051 R57 2.05047 0.00450 -0.00171 0.02245 0.02074 2.07121 R58 2.68547 -0.00131 0.00068 -0.00536 -0.00467 2.68079 R59 2.05058 0.00239 -0.00159 0.01545 0.01387 2.06444 R60 2.70129 0.00005 -0.00102 0.00676 0.00574 2.70703 R61 1.84556 0.00020 0.00053 -0.00259 -0.00205 1.84350 R62 1.83566 -0.00048 0.00013 -0.00173 -0.00160 1.83406 R63 2.53000 -0.00006 0.00080 0.00210 0.00290 2.53290 R64 2.28824 0.00264 -0.00074 0.00906 0.00831 2.29656 R65 2.72468 0.00054 -0.00040 -0.00012 -0.00052 2.72416 R66 2.05317 0.00198 -0.00204 0.01653 0.01449 2.06766 R67 2.06035 0.00157 -0.00167 0.01330 0.01163 2.07198 R68 2.06016 0.00164 -0.00167 0.01339 0.01173 2.07189 R69 2.93259 0.00075 0.00248 -0.00747 -0.00500 2.92760 R70 2.05758 0.00301 -0.00235 0.02242 0.02007 2.07765 R71 2.68494 -0.00110 0.00132 -0.00715 -0.00581 2.67912 R72 2.90232 0.00045 -0.00134 0.00138 0.00004 2.90237 R73 2.93282 -0.00095 0.00098 -0.00729 -0.00630 2.92652 R74 2.05601 0.00263 -0.00269 0.02189 0.01920 2.07520 R75 2.73302 0.00078 0.00108 -0.00360 -0.00252 2.73050 R76 2.60162 0.00044 0.00077 0.00194 0.00271 2.60432 R77 2.91394 -0.00001 0.00084 -0.00062 0.00022 2.91416 R78 2.07184 0.00191 -0.00127 0.01361 0.01234 2.08417 R79 2.69152 -0.00023 -0.00003 -0.00193 -0.00196 2.68956 R80 2.89015 0.00014 -0.00133 0.01000 0.00865 2.89879 R81 2.06280 0.00276 -0.00244 0.02146 0.01902 2.08182 R82 2.67932 -0.00104 0.00075 -0.00649 -0.00574 2.67358 R83 2.06784 0.00216 -0.00195 0.01608 0.01413 2.08197 R84 1.84165 -0.00044 -0.00041 -0.00053 -0.00094 1.84070 R85 1.83495 -0.00039 0.00033 -0.00230 -0.00197 1.83297 R86 1.84863 -0.00019 -0.00003 -0.00173 -0.00176 1.84687 R87 2.53787 0.00095 0.00046 0.00503 0.00549 2.54336 R88 2.29097 0.00417 -0.00010 0.00771 0.00760 2.29857 R89 2.72396 0.00019 -0.00044 -0.00075 -0.00119 2.72276 R90 2.06156 0.00160 -0.00160 0.01309 0.01150 2.07306 R91 2.05979 0.00160 -0.00170 0.01357 0.01187 2.07167 R92 2.05377 0.00195 -0.00198 0.01623 0.01425 2.06802 A1 2.17323 0.00092 0.00075 -0.00182 -0.00104 2.17220 A2 2.12079 0.00088 0.00139 -0.00314 -0.00172 2.11907 A3 1.98793 -0.00177 -0.00189 0.00448 0.00262 1.99055 A4 1.96816 -0.00013 -0.00069 -0.00425 -0.00496 1.96320 A5 1.96627 -0.00055 0.00147 -0.00378 -0.00231 1.96396 A6 1.84922 -0.00053 -0.00237 0.00596 0.00358 1.85281 A7 1.82933 0.00009 -0.00006 -0.00029 -0.00036 1.82897 A8 1.93077 -0.00037 0.00026 -0.00437 -0.00410 1.92668 A9 1.92169 0.00155 0.00153 0.00670 0.00822 1.92991 A10 1.93370 0.00049 0.00191 -0.00541 -0.00347 1.93022 A11 1.89997 -0.00018 0.00075 -0.00300 -0.00224 1.89773 A12 1.94477 -0.00020 -0.00215 0.00481 0.00262 1.94739 A13 1.88230 0.00006 0.00005 0.00648 0.00652 1.88883 A14 1.95112 -0.00053 0.00042 -0.00658 -0.00617 1.94495 A15 1.84827 0.00036 -0.00104 0.00430 0.00328 1.85155 A16 1.91388 -0.00034 0.00149 -0.00387 -0.00237 1.91151 A17 1.88095 0.00058 -0.00107 0.01073 0.00966 1.89060 A18 1.93433 -0.00013 0.00074 -0.00441 -0.00368 1.93065 A19 1.89999 0.00010 0.00068 -0.00212 -0.00143 1.89855 A20 1.91038 -0.00007 -0.00114 -0.00001 -0.00118 1.90920 A21 1.92384 -0.00014 -0.00068 -0.00021 -0.00088 1.92296 A22 2.11898 -0.00039 -0.00034 0.00058 0.00024 2.11922 A23 2.08568 0.00023 0.00112 0.00055 0.00167 2.08734 A24 2.07851 0.00016 -0.00077 -0.00117 -0.00194 2.07656 A25 2.06488 -0.00069 0.00111 -0.00341 -0.00228 2.06260 A26 2.03001 0.00077 0.00288 -0.00478 -0.00190 2.02810 A27 1.85358 0.00090 0.00013 0.00740 0.00752 1.86111 A28 1.84769 -0.00027 0.00079 -0.00251 -0.00173 1.84596 A29 2.08763 -0.00279 -0.00597 0.03001 0.02352 2.11115 A30 2.10407 0.00211 0.00012 0.00368 0.00327 2.10734 A31 2.09023 0.00081 0.00617 -0.03125 -0.02560 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0.60221 -0.00057 -0.00091 -0.01286 -0.01376 0.58845 D106 0.54013 0.00044 0.00154 -0.00193 -0.00039 0.53974 D107 2.66141 -0.00016 0.00246 -0.00947 -0.00702 2.65439 D108 -1.54316 -0.00055 0.00174 -0.01333 -0.01160 -1.55476 D109 2.79160 0.00054 -0.00283 0.02282 0.01994 2.81155 D110 0.61844 0.00066 -0.00369 0.02498 0.02130 0.63974 D111 -1.48276 0.00044 -0.00276 0.02187 0.01915 -1.46361 D112 2.38175 0.00896 0.03157 0.18254 0.21419 2.59594 D113 -1.83679 0.00845 0.03492 0.16846 0.20329 -1.63350 D114 0.32707 0.00352 0.02655 0.15562 0.18217 0.50924 D115 -0.09292 0.00194 0.00212 0.05583 0.05786 -0.03506 D116 3.09073 0.00144 -0.00151 0.04173 0.04031 3.13104 D117 -2.86995 -0.00363 -0.00012 -0.02845 -0.02874 -2.89868 D118 1.33384 0.00015 0.00075 -0.01609 -0.01538 1.31846 D119 -0.79089 0.00054 0.00248 -0.00956 -0.00700 -0.79790 D120 1.33249 -0.00340 0.00121 -0.02075 -0.01964 1.31284 D121 -0.74692 0.00038 0.00208 -0.00840 -0.00628 -0.75319 D122 -2.87165 0.00077 0.00381 -0.00186 0.00209 -2.86955 D123 -0.82903 -0.00172 0.00184 -0.01428 -0.01255 -0.84158 D124 -2.90843 0.00206 0.00271 -0.00193 0.00081 -2.90762 D125 1.25003 0.00245 0.00444 0.00461 0.00918 1.25921 D126 1.28663 -0.00125 -0.00564 0.01882 0.01314 1.29978 D127 -0.77474 0.00019 -0.00504 0.02054 0.01555 -0.75919 D128 -2.81358 0.00454 -0.00315 0.03284 0.02963 -2.78396 D129 2.47517 -0.00081 0.00184 -0.02619 -0.02433 2.45084 D130 -0.72651 -0.00249 -0.00728 -0.07292 -0.08039 -0.80690 D131 -1.74761 0.00140 0.00385 -0.01169 -0.00773 -1.75534 D132 1.33390 -0.00028 -0.00526 -0.05842 -0.06379 1.27011 D133 0.33032 -0.00104 0.00151 -0.02803 -0.02633 0.30400 D134 -2.87135 -0.00272 -0.00760 -0.07476 -0.08239 -2.95374 D135 1.50249 -0.00030 -0.00130 0.00251 0.00122 1.50371 D136 -0.54548 -0.00041 -0.00010 -0.00665 -0.00675 -0.55223 D137 -2.68162 -0.00058 -0.00050 -0.00417 -0.00467 -2.68629 D138 -0.54653 -0.00042 -0.00165 0.00452 0.00289 -0.54364 D139 -2.59450 -0.00054 -0.00046 -0.00464 -0.00508 -2.59959 D140 1.55254 -0.00070 -0.00086 -0.00217 -0.00300 1.54954 D141 -2.67133 0.00062 -0.00215 0.01771 0.01553 -2.65580 D142 1.56388 0.00051 -0.00096 0.00855 0.00756 1.57144 D143 -0.57226 0.00034 -0.00136 0.01102 0.00964 -0.56261 D144 -0.57098 0.00016 0.00344 -0.00994 -0.00649 -0.57747 D145 -2.68456 -0.00058 0.00244 -0.00820 -0.00577 -2.69033 D146 1.52428 -0.00108 0.00652 -0.03374 -0.02721 1.49708 D147 -2.48026 -0.00256 -0.00774 -0.04165 -0.04933 -2.52959 D148 -0.36025 -0.00191 -0.00705 -0.03847 -0.04555 -0.40580 D149 1.65626 -0.00244 -0.01066 -0.02391 -0.03459 1.62167 D150 0.99244 -0.00028 -0.00115 0.00457 0.00339 0.99583 D151 3.08718 -0.00024 -0.00068 0.00167 0.00098 3.08816 D152 -1.17335 -0.00052 -0.00235 -0.00074 -0.00309 -1.17644 D153 3.03587 0.00001 -0.00130 0.00872 0.00741 3.04328 D154 -1.15257 0.00005 -0.00084 0.00582 0.00499 -1.14758 D155 0.87008 -0.00024 -0.00250 0.00341 0.00093 0.87100 D156 -1.14925 -0.00008 -0.00198 0.01045 0.00845 -1.14080 D157 0.94550 -0.00005 -0.00151 0.00755 0.00603 0.95153 D158 2.96814 -0.00033 -0.00318 0.00514 0.00197 2.97012 D159 1.07375 -0.00042 0.00789 -0.03840 -0.03053 1.04322 D160 -3.08517 -0.00101 0.00729 -0.04074 -0.03342 -3.11859 D161 -1.02438 -0.00093 0.00655 -0.03486 -0.02831 -1.05269 D162 -2.35934 -0.00288 -0.00448 -0.00134 -0.00588 -2.36522 D163 -0.33299 0.00056 -0.00032 0.00275 0.00242 -0.33057 D164 1.76460 0.00162 0.00203 0.00716 0.00918 1.77378 D165 1.84412 -0.00304 -0.00455 -0.00341 -0.00799 1.83614 D166 -2.41271 0.00041 -0.00038 0.00068 0.00031 -2.41240 D167 -0.31512 0.00146 0.00197 0.00509 0.00707 -0.30805 D168 -0.20610 -0.00287 -0.00248 -0.00560 -0.00809 -0.21420 D169 1.82025 0.00057 0.00168 -0.00151 0.00020 1.82045 D170 -2.36535 0.00163 0.00404 0.00290 0.00697 -2.35839 D171 1.54482 0.00223 -0.01292 0.06641 0.05347 1.59830 D172 -0.61635 0.00060 -0.01446 0.06142 0.04698 -0.56937 D173 -2.69833 0.00139 -0.01370 0.06428 0.05059 -2.64775 D174 2.44668 0.00110 -0.01160 0.03201 0.02045 2.46713 D175 -1.76813 0.00056 -0.01093 0.02681 0.01579 -1.75233 D176 0.33382 0.00079 -0.01803 0.05878 0.04079 0.37460 D177 3.09196 -0.00080 -0.00185 -0.02922 -0.03070 3.06127 D178 0.01149 0.00068 0.00732 0.01728 0.02423 0.03573 D179 -3.13311 0.00003 -0.00030 0.00162 0.00132 -3.13179 D180 -1.04226 -0.00012 -0.00027 -0.00030 -0.00055 -1.04281 D181 1.06326 0.00016 -0.00029 0.00319 0.00289 1.06615 D182 -2.67052 -0.00028 -0.00489 0.01700 0.01209 -2.65842 D183 1.53587 0.00013 0.00012 -0.00405 -0.00393 1.53193 D184 -0.56548 -0.00010 0.00076 -0.00266 -0.00190 -0.56738 D185 1.57876 -0.00020 -0.00348 0.01809 0.01460 1.59336 D186 -0.49804 0.00020 0.00153 -0.00296 -0.00143 -0.49947 D187 -2.59938 -0.00002 0.00216 -0.00158 0.00060 -2.59879 D188 -0.59892 -0.00069 -0.00513 0.01449 0.00937 -0.58955 D189 -2.67572 -0.00029 -0.00011 -0.00656 -0.00666 -2.68238 D190 1.50612 -0.00052 0.00052 -0.00518 -0.00463 1.50149 D191 -0.62235 0.00007 -0.00088 0.00444 0.00354 -0.61882 D192 -2.67891 0.00008 -0.00045 0.00525 0.00481 -2.67409 D193 1.56586 0.00020 0.00335 -0.00325 0.00013 1.56599 D194 -1.82702 0.00031 -0.00531 0.01477 0.00940 -1.81762 D195 1.29531 0.00098 0.00080 0.03335 0.03418 1.32949 D196 0.24321 -0.00007 -0.00350 0.00605 0.00250 0.24571 D197 -2.91765 0.00059 0.00261 0.02463 0.02728 -2.89037 D198 2.25631 -0.00024 -0.00612 0.00773 0.00157 2.25788 D199 -0.90455 0.00043 -0.00001 0.02631 0.02635 -0.87819 D200 1.61348 0.00008 0.00375 -0.00490 -0.00114 1.61234 D201 -0.47550 -0.00039 0.00487 -0.01443 -0.00955 -0.48505 D202 -2.56368 0.00010 0.00484 -0.00600 -0.00116 -2.56484 D203 -0.47250 -0.00018 0.00298 -0.00907 -0.00609 -0.47858 D204 -2.56148 -0.00065 0.00409 -0.01859 -0.01449 -2.57597 D205 1.63353 -0.00016 0.00406 -0.01017 -0.00610 1.62743 D206 -2.58029 0.00062 0.00062 0.01160 0.01222 -2.56806 D207 1.61392 0.00015 0.00174 0.00207 0.00382 1.61773 D208 -0.47426 0.00064 0.00171 0.01050 0.01221 -0.46205 D209 1.15143 0.00032 -0.00226 0.00447 0.00221 1.15364 D210 -0.96199 0.00047 -0.00292 0.00491 0.00199 -0.95999 D211 -2.98797 -0.00004 -0.00173 -0.00205 -0.00375 -2.99171 D212 0.80293 -0.00152 0.01724 -0.07101 -0.05377 0.74917 D213 2.93271 -0.00157 0.01618 -0.06504 -0.04883 2.88388 D214 -1.30829 -0.00129 0.01728 -0.06436 -0.04712 -1.35541 D215 -0.58378 -0.00031 -0.00022 0.00157 0.00136 -0.58242 D216 1.45631 -0.00042 0.00242 -0.00076 0.00167 1.45798 D217 -2.81327 -0.00041 0.00458 -0.00950 -0.00493 -2.81820 D218 1.50459 0.00002 -0.00041 0.00533 0.00494 1.50953 D219 -2.73850 -0.00009 0.00224 0.00300 0.00525 -2.73325 D220 -0.72489 -0.00008 0.00440 -0.00574 -0.00136 -0.72625 D221 -2.66954 0.00019 -0.00155 0.00780 0.00627 -2.66327 D222 -0.62945 0.00008 0.00109 0.00547 0.00658 -0.62287 D223 1.38416 0.00009 0.00326 -0.00328 -0.00002 1.38413 D224 -3.04440 0.00032 -0.00403 0.01297 0.00895 -3.03545 D225 -0.91951 -0.00008 -0.00195 0.00829 0.00635 -0.91315 D226 1.17087 0.00053 -0.00407 0.01914 0.01506 1.18593 D227 -0.98379 -0.00045 -0.00627 0.01626 0.01005 -0.97374 D228 1.09278 0.00018 -0.00181 0.00090 -0.00093 1.09185 D229 -3.08344 -0.00006 -0.00037 -0.01192 -0.01234 -3.09578 D230 -3.00912 -0.00082 -0.00891 0.01179 0.00294 -3.00618 D231 -0.93255 -0.00020 -0.00446 -0.00358 -0.00804 -0.94059 D232 1.17442 -0.00044 -0.00302 -0.01639 -0.01945 1.15497 D233 1.23171 -0.00130 -0.00859 0.01399 0.00546 1.23717 D234 -2.97491 -0.00068 -0.00414 -0.00137 -0.00552 -2.98043 D235 -0.86794 -0.00092 -0.00269 -0.01418 -0.01693 -0.88487 D236 1.27951 -0.00099 -0.00075 -0.02721 -0.02800 1.25151 D237 -0.91898 -0.00088 0.00125 -0.02908 -0.02781 -0.94680 D238 -2.98240 -0.00093 0.00142 -0.02786 -0.02641 -3.00881 D239 3.13347 0.00034 0.00586 0.00532 0.01102 -3.13869 D240 0.01082 -0.00036 -0.00015 -0.01326 -0.01326 -0.00244 D241 -1.08682 -0.00011 -0.00034 0.00014 -0.00017 -1.08700 D242 1.01775 0.00014 -0.00019 0.00263 0.00243 1.02018 D243 3.10783 0.00007 -0.00041 0.00216 0.00175 3.10958 Item Value Threshold Converged? Maximum Force 0.009925 0.000450 NO RMS Force 0.001602 0.000300 NO Maximum Displacement 0.909951 0.001800 NO RMS Displacement 0.249822 0.001200 NO Predicted change in Energy=-5.760553D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 10:58:44 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.114557 -0.573936 -0.883622 2 6 0 5.633465 0.538517 0.668029 3 6 0 5.739825 1.748594 -0.261743 4 6 0 5.741420 1.302612 -1.730032 5 6 0 6.723221 0.187529 -1.913049 6 1 0 6.688586 2.267875 -0.058812 7 1 0 4.727536 0.930667 -1.982564 8 1 0 7.115092 -0.011061 -2.906936 9 1 0 5.763313 0.808274 1.725370 10 8 0 6.646696 -0.439227 0.413354 11 8 0 4.344586 -0.011967 0.453330 12 8 0 4.713178 2.692786 -0.008129 13 1 0 3.875321 2.199734 -0.008644 14 8 0 6.091950 2.382820 -2.579747 15 1 0 5.499580 3.113789 -2.335701 16 6 0 8.073346 -1.725252 -1.075716 17 8 0 9.111153 -1.913600 -0.231671 18 8 0 7.922675 -2.511697 -1.985327 19 6 0 9.524365 -0.957794 0.757195 20 1 0 8.858881 -0.977294 1.625360 21 1 0 10.532910 -1.275658 1.044843 22 1 0 9.565298 0.055483 0.337083 23 6 0 2.891311 -0.562255 2.316786 24 6 0 1.447109 -0.707621 0.341974 25 6 0 1.855193 -2.186846 0.280172 26 6 0 3.388720 -2.278014 0.518944 27 6 0 3.952449 -1.070691 1.338582 28 1 0 2.740123 -1.352632 3.077082 29 1 0 1.647760 -2.594012 -0.717999 30 1 0 3.550397 -3.188657 1.125226 31 1 0 4.826736 -1.397265 1.918320 32 1 0 2.104715 -0.151784 -0.344629 33 8 0 1.643232 -0.253637 1.695290 34 8 0 0.167777 -0.313155 -0.058126 35 8 0 1.139385 -3.003411 1.196285 36 1 0 1.232244 -2.617479 2.081124 37 8 0 3.981890 -2.400035 -0.753148 38 1 0 4.920506 -2.164537 -0.698907 39 6 0 3.362589 0.688779 3.086510 40 8 0 2.466027 1.663880 3.228632 41 8 0 4.481009 0.756043 3.553085 42 6 0 -2.039503 0.455196 0.467527 43 6 0 -3.508525 -0.648752 -1.033087 44 6 0 -3.153298 -1.884501 -0.175936 45 6 0 -1.629442 -1.996921 -0.000439 46 6 0 -1.028225 -0.695454 0.644286 47 1 0 -2.857503 0.306813 1.192472 48 1 0 -3.504095 -2.776854 -0.721891 49 1 0 -1.424378 -2.850289 0.656076 50 1 0 -0.825345 -0.847040 1.706980 51 1 0 -3.478515 -0.884430 -2.107437 52 8 0 -2.572753 0.410466 -0.862915 53 8 0 -4.788785 -0.238026 -0.636555 54 8 0 -3.730807 -1.814567 1.114980 55 1 0 -4.698888 -1.764540 1.005464 56 8 0 -1.024602 -2.296634 -1.248160 57 1 0 -0.791249 -1.452805 -1.667032 58 6 0 -1.469816 1.839428 0.751258 59 8 0 -1.917654 2.761149 -0.112693 60 8 0 -0.791182 2.102662 1.724440 61 6 0 -1.510657 4.120140 0.143429 62 1 0 -1.978478 4.709575 -0.650857 63 1 0 -1.861456 4.440783 1.131519 64 1 0 -0.418220 4.202730 0.100431 65 6 0 -7.120402 -0.217542 -1.272007 66 6 0 -7.047771 1.300991 0.601847 67 6 0 -6.071812 2.288617 -0.084021 68 6 0 -5.725519 1.836817 -1.517216 69 6 0 -5.699372 0.305285 -1.599727 70 1 0 -7.694957 -0.242868 -2.209039 71 1 0 -5.145335 2.337385 0.512338 72 1 0 -6.535732 2.194464 -2.172410 73 1 0 -5.406120 -0.016472 -2.611796 74 1 0 -6.497364 0.540215 1.171235 75 8 0 -7.844882 0.639167 -0.405325 76 8 0 -7.908289 1.933026 1.473246 77 1 0 -8.214508 2.747424 1.035323 78 8 0 -6.702816 3.563977 -0.114804 79 1 0 -6.126004 4.148437 -0.631072 80 8 0 -4.549636 2.463865 -1.992355 81 1 0 -3.780267 2.087030 -1.522009 82 6 0 -7.061211 -1.642164 -0.701189 83 8 0 -7.441345 -2.544402 -1.624703 84 8 0 -6.726742 -1.945259 0.428314 85 1 0 1.627551 1.423439 2.771994 86 6 0 -7.430013 -3.921730 -1.201838 87 1 0 -6.411245 -4.229390 -0.935569 88 1 0 -8.087419 -4.056049 -0.334889 89 1 0 -7.795227 -4.490220 -2.062674 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1236422 0.0230500 0.0217306 Leave Link 202 at Thu Mar 27 10:58:44 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7744.0965821278 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 10:58:44 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= 841 RedAO= T EigKep= 1.04D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 731 731 731 731 731 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 10:58:47 2014, MaxMem= 1048576000 cpu: 20.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 10:58:47 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= 0.002599 0.008333 0.000462 Rot= 0.999982 -0.005919 -0.000068 0.000033 Ang= -0.68 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= -2856.85458788688 Leave Link 401 at Thu Mar 27 10:58:53 2014, MaxMem= 1048576000 cpu: 43.0 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 650000000 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= -2856.71247121937 DIIS: error= 4.60D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.71247121937 IErMin= 1 ErrMin= 4.60D-03 ErrMax= 4.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-01 BMatP= 1.36D-01 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.60D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.387 Goal= None Shift= 0.000 GapD= 1.387 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.97D-04 MaxDP=3.91D-02 OVMax= 5.13D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 6.97D-04 CP: 9.97D-01 E= -2856.94466167164 Delta-E= -0.232190452274 Rises=F Damp=F DIIS: error= 2.52D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94466167164 IErMin= 2 ErrMin= 2.52D-03 ErrMax= 2.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-03 BMatP= 1.36D-01 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.52D-02 Coeff-Com: -0.149D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.145D-01 0.101D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.95D-04 MaxDP=3.48D-02 DE=-2.32D-01 OVMax= 3.82D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.93D-04 CP: 9.97D-01 1.04D+00 E= -2856.93636078714 Delta-E= 0.008300884507 Rises=F Damp=F DIIS: error= 5.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.94466167164 IErMin= 2 ErrMin= 2.52D-03 ErrMax= 5.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-02 BMatP= 5.51D-03 IDIUse=3 WtCom= 1.21D-01 WtEn= 8.79D-01 Coeff-Com: -0.483D-01 0.690D+00 0.359D+00 Coeff-En: 0.000D+00 0.710D+00 0.290D+00 Coeff: -0.587D-02 0.707D+00 0.298D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=2.33D-02 DE= 8.30D-03 OVMax= 2.47D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.63D-05 CP: 9.97D-01 1.07D+00 4.47D-01 E= -2856.94980243376 Delta-E= -0.013441646621 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94980243376 IErMin= 4 ErrMin= 2.50D-04 ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-04 BMatP= 5.51D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.50D-03 Coeff-Com: -0.220D-01 0.260D+00 0.902D-01 0.672D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.219D-01 0.259D+00 0.900D-01 0.672D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=2.37D-03 DE=-1.34D-02 OVMax= 1.68D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.83D-05 CP: 9.97D-01 1.08D+00 4.03D-01 7.77D-01 E= -2856.94991971541 Delta-E= -0.000117281654 Rises=F Damp=F DIIS: error= 2.45D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94991971541 IErMin= 5 ErrMin= 2.45D-04 ErrMax= 2.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-05 BMatP= 2.10D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 Coeff-Com: -0.612D-02 0.568D-01 0.132D-02 0.424D+00 0.524D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.206D+00 0.794D+00 Coeff: -0.610D-02 0.567D-01 0.132D-02 0.423D+00 0.525D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=8.86D-06 MaxDP=1.18D-03 DE=-1.17D-04 OVMax= 1.17D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 4.87D-06 CP: 9.97D-01 1.08D+00 4.05D-01 8.90D-01 6.66D-01 E= -2856.94996851663 Delta-E= -0.000048801217 Rises=F Damp=F DIIS: error= 2.83D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94996851663 IErMin= 6 ErrMin= 2.83D-05 ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-06 BMatP= 6.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.991D-03 0.411D-02-0.654D-02 0.134D+00 0.233D+00 0.637D+00 Coeff: -0.991D-03 0.411D-02-0.654D-02 0.134D+00 0.233D+00 0.637D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=1.45D-04 DE=-4.88D-05 OVMax= 2.00D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.94987559352 Delta-E= 0.000092923110 Rises=F Damp=F DIIS: error= 8.63D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94987559352 IErMin= 1 ErrMin= 8.63D-05 ErrMax= 8.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-06 BMatP= 7.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=1.45D-04 DE= 9.29D-05 OVMax= 3.41D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.42D-05 CP: 1.00D+00 E= -2856.94988143362 Delta-E= -0.000005840098 Rises=F Damp=F DIIS: error= 3.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94988143362 IErMin= 2 ErrMin= 3.01D-05 ErrMax= 3.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 7.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D+00 0.778D+00 Coeff: 0.222D+00 0.778D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.15D-06 MaxDP=3.86D-04 DE=-5.84D-06 OVMax= 5.63D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.15D-06 CP: 1.00D+00 1.00D+00 E= -2856.94988016311 Delta-E= 0.000001270508 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.94988143362 IErMin= 2 ErrMin= 3.01D-05 ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-06 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-03 0.589D+00 0.411D+00 Coeff: -0.413D-03 0.589D+00 0.411D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=2.54D-04 DE= 1.27D-06 OVMax= 3.70D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.75D-07 CP: 1.00D+00 1.01D+00 4.32D-01 E= -2856.94988268777 Delta-E= -0.000002524657 Rises=F Damp=F DIIS: error= 6.83D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94988268777 IErMin= 4 ErrMin= 6.83D-06 ErrMax= 6.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-08 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-02 0.341D+00 0.250D+00 0.414D+00 Coeff: -0.562D-02 0.341D+00 0.250D+00 0.414D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=2.49D-05 DE=-2.52D-06 OVMax= 5.05D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 1.01D+00 4.33D-01 5.05D-01 E= -2856.94988273319 Delta-E= -0.000000045426 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94988273319 IErMin= 5 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 5.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-02 0.158D+00 0.116D+00 0.226D+00 0.503D+00 Coeff: -0.301D-02 0.158D+00 0.116D+00 0.226D+00 0.503D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.75D-08 MaxDP=4.60D-06 DE=-4.54D-08 OVMax= 1.15D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.89D-08 CP: 1.00D+00 1.01D+00 4.33D-01 5.18D-01 7.96D-01 E= -2856.94988273415 Delta-E= -0.000000000960 Rises=F Damp=F DIIS: error= 4.03D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94988273415 IErMin= 6 ErrMin= 4.03D-07 ErrMax= 4.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-03 0.270D-01 0.201D-01 0.518D-01 0.274D+00 0.627D+00 Coeff: -0.656D-03 0.270D-01 0.201D-01 0.518D-01 0.274D+00 0.627D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=2.19D-06 DE=-9.60D-10 OVMax= 4.32D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.68D-08 CP: 1.00D+00 1.01D+00 4.33D-01 5.25D-01 8.47D-01 CP: 7.79D-01 E= -2856.94988273397 Delta-E= 0.000000000182 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.94988273415 IErMin= 7 ErrMin= 1.83D-07 ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-11 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.797D-04-0.709D-03-0.329D-03 0.718D-02 0.118D+00 0.407D+00 Coeff-Com: 0.468D+00 Coeff: -0.797D-04-0.709D-03-0.329D-03 0.718D-02 0.118D+00 0.407D+00 Coeff: 0.468D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=8.96D-09 MaxDP=9.97D-07 DE= 1.82D-10 OVMax= 1.82D-06 SCF Done: E(RB3LYP) = -2856.94988273 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0087 KE= 2.832251770652D+03 PE=-2.217939176457D+04 EE= 8.746093529053D+03 Leave Link 502 at Thu Mar 27 11:02:10 2014, MaxMem= 1048576000 cpu: 1567.5 (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 Thu Mar 27 11:02:10 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 11:02:10 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 Thu Mar 27 11:03:05 2014, MaxMem= 1048576000 cpu: 434.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-7.96225823D-01 4.23610354D-01-3.82356531D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000668001 -0.000364320 -0.000599933 2 6 0.001683005 0.001677845 0.004547953 3 6 0.001690959 0.000357811 0.000366354 4 6 -0.001485518 0.000030794 -0.000105621 5 6 0.002141671 -0.001233137 -0.001076044 6 1 -0.002885402 -0.002352228 -0.000888753 7 1 0.001844057 0.000826326 0.000720916 8 1 -0.000606975 0.000076069 0.001762855 9 1 -0.000515444 -0.001495017 -0.005602225 10 8 0.004716382 -0.000402563 0.000171187 11 8 0.000235900 -0.000045900 -0.000940433 12 8 0.000331372 0.000677644 -0.000494062 13 1 -0.000105266 -0.000315932 0.000708904 14 8 0.000180970 -0.000150762 -0.000429312 15 1 -0.000269545 0.000508543 0.000106571 16 6 0.000659745 -0.005455890 -0.000683568 17 8 -0.002571918 0.001189623 0.001037078 18 8 -0.001528477 0.004032168 0.000136967 19 6 0.000097445 0.001528403 -0.000893041 20 1 0.000757179 0.000309201 -0.001062002 21 1 -0.003064569 0.001775028 -0.000224532 22 1 -0.000414292 -0.001513454 0.001120150 23 6 -0.000990519 0.000081892 0.002999995 24 6 0.000864411 0.001376872 -0.003421420 25 6 -0.002787050 -0.002427742 -0.003555013 26 6 0.000434772 -0.001430655 0.000136055 27 6 0.003642904 -0.001457967 0.001379813 28 1 -0.000343291 0.001713011 -0.001247590 29 1 -0.000093337 0.002034787 0.004450691 30 1 -0.000543569 0.002412647 -0.001166130 31 1 -0.002773021 0.001458825 -0.001824275 32 1 -0.001912960 -0.001611240 0.003152133 33 8 -0.003655682 0.001441601 0.002200386 34 8 -0.000537160 0.002084389 0.000172427 35 8 -0.002177261 0.001731569 0.000313009 36 1 -0.001508380 0.000583018 0.000576910 37 8 0.000729644 0.002180489 -0.000120466 38 1 0.001401740 -0.000711038 -0.000682425 39 6 0.004728153 -0.000598763 0.002065468 40 8 -0.003661295 -0.000293341 -0.001020386 41 8 -0.005064342 -0.000827495 -0.000410108 42 6 0.000973891 0.001611132 -0.000136066 43 6 0.000809672 0.002531190 -0.001873581 44 6 -0.000866552 -0.003294568 0.000367624 45 6 0.000333397 -0.004792313 0.002800546 46 6 0.001660612 -0.002639411 0.000241828 47 1 0.003944159 -0.000301141 -0.001614950 48 1 0.001409247 0.001258897 0.001691297 49 1 -0.000132523 0.002597934 -0.002021592 50 1 0.000661010 0.001096641 -0.001305663 51 1 -0.000918234 0.001112348 0.003118846 52 8 0.000874979 -0.001096791 -0.001149146 53 8 -0.001070603 -0.000704141 -0.003242562 54 8 0.001599226 -0.002029507 0.000409534 55 1 -0.001192308 0.000702608 -0.000362317 56 8 -0.002430303 0.000233399 -0.001769252 57 1 0.001615693 0.000708572 0.000701197 58 6 -0.000392666 0.002697800 0.006866349 59 8 -0.000161395 0.000047749 -0.002621541 60 8 0.002038336 -0.004472551 -0.003139675 61 6 0.000212542 0.001254147 0.000046309 62 1 0.001507791 -0.001284501 0.002489413 63 1 0.001127005 -0.000399171 -0.002326809 64 1 -0.002653604 0.000131139 0.000249180 65 6 -0.004290740 -0.000039995 -0.003164793 66 6 -0.001277844 -0.000635210 0.003750755 67 6 0.000527290 -0.000875511 0.000528669 68 6 -0.000163030 -0.000039968 -0.000930259 69 6 0.002106211 0.001419898 -0.002412427 70 1 0.001638803 -0.000908161 0.003322548 71 1 -0.001651853 -0.000202920 -0.001227784 72 1 0.002166468 -0.001886814 0.002613898 73 1 -0.000343957 0.000420216 0.002692296 74 1 -0.001851221 0.003139611 -0.001677933 75 8 0.001845897 -0.001696992 -0.001201329 76 8 -0.000481026 -0.001467935 0.001097020 77 1 0.002347945 0.000453502 -0.000130081 78 8 0.000553591 0.000408358 0.000308160 79 1 -0.000085640 0.000679578 -0.000659291 80 8 0.001330366 -0.000524012 -0.001175268 81 1 0.000271687 0.000062062 0.000938409 82 6 -0.002131901 -0.003827681 0.001232604 83 8 0.000720406 0.002573122 -0.000335475 84 8 -0.000769062 0.001394663 -0.001483402 85 1 0.003023818 -0.000399725 -0.001408247 86 6 -0.000042856 -0.001826228 0.000037798 87 1 -0.002548472 0.000195793 -0.000451445 88 1 0.001704821 -0.000003442 -0.002087650 89 1 0.001137891 0.001217224 0.002725778 ------------------------------------------------------------------- Cartesian Forces: Max 0.006866349 RMS 0.001871933 Leave Link 716 at Thu Mar 27 11:03:05 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 0.022382358 RMS 0.002268634 Search for a local minimum. Step number 5 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22686D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 2.30D-03 DEPred=-5.76D-03 R=-3.99D-01 Trust test=-3.99D-01 RLast= 4.90D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65233. Iteration 1 RMS(Cart)= 0.15737183 RMS(Int)= 0.00309952 Iteration 2 RMS(Cart)= 0.01086891 RMS(Int)= 0.00002086 Iteration 3 RMS(Cart)= 0.00003805 RMS(Int)= 0.00001921 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001921 ITry= 1 IFail=0 DXMaxC= 5.98D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53018 -0.00166 -0.00218 0.00000 -0.00218 2.52800 R2 2.61793 -0.00141 -0.00188 0.00000 -0.00188 2.61604 R3 2.85449 -0.00520 -0.00392 0.00000 -0.00392 2.85058 R4 2.89077 -0.00035 0.00137 0.00000 0.00137 2.89214 R5 2.07663 -0.00582 -0.01573 0.00000 -0.01573 2.06090 R6 2.70401 0.00017 0.00001 0.00000 0.00001 2.70402 R7 2.67938 0.00088 0.00083 0.00000 0.00083 2.68020 R8 2.89984 -0.00016 -0.00286 0.00000 -0.00285 2.89698 R9 2.07954 -0.00376 -0.01167 0.00000 -0.01167 2.06788 R10 2.67903 0.00012 0.00159 0.00000 0.00159 2.68062 R11 2.82881 0.00051 0.00216 0.00000 0.00215 2.83097 R12 2.09587 -0.00213 -0.00797 0.00000 -0.00797 2.08790 R13 2.68030 0.00044 0.00177 0.00000 0.00177 2.68207 R14 2.05348 -0.00185 -0.00588 0.00000 -0.00588 2.04759 R15 2.71117 0.00160 -0.00218 0.00000 -0.00218 2.70900 R16 1.83713 0.00025 0.00046 0.00000 0.00046 1.83758 R17 1.83681 0.00057 0.00123 0.00000 0.00123 1.83803 R18 2.55283 -0.00446 -0.00417 0.00000 -0.00417 2.54866 R19 2.29007 -0.00253 -0.00657 0.00000 -0.00657 2.28350 R20 2.71369 -0.00008 0.00015 0.00000 0.00015 2.71384 R21 2.06747 -0.00131 -0.00736 0.00000 -0.00736 2.06011 R22 2.07090 -0.00339 -0.00984 0.00000 -0.00984 2.06106 R23 2.07431 -0.00184 -0.00667 0.00000 -0.00667 2.06764 R24 2.89159 0.00458 0.00293 0.00000 0.00292 2.89452 R25 2.09206 -0.00203 -0.00787 0.00000 -0.00787 2.08419 R26 2.69854 -0.00105 0.00031 0.00000 0.00030 2.69884 R27 2.91512 -0.00240 0.00110 0.00000 0.00110 2.91623 R28 2.90211 -0.00502 -0.00597 0.00000 -0.00597 2.89614 R29 2.08112 -0.00392 -0.01292 0.00000 -0.01292 2.06820 R30 2.72280 -0.00107 -0.00288 0.00000 -0.00288 2.71992 R31 2.64046 -0.00972 -0.00765 0.00000 -0.00765 2.63281 R32 2.93792 0.00154 0.00036 0.00000 0.00037 2.93828 R33 2.07454 -0.00478 -0.01363 0.00000 -0.01363 2.06090 R34 2.68476 0.00110 0.00384 0.00000 0.00384 2.68859 R35 2.95621 0.00026 0.00284 0.00000 0.00284 2.95905 R36 2.08983 -0.00271 -0.00974 0.00000 -0.00974 2.08009 R37 2.66241 0.00149 0.00355 0.00000 0.00355 2.66596 R38 2.07623 -0.00360 -0.01112 0.00000 -0.01112 2.06511 R39 2.71881 -0.00631 -0.00617 0.00000 -0.00617 2.71264 R40 1.83265 0.00062 0.00081 0.00000 0.00081 1.83346 R41 1.83157 0.00115 0.00131 0.00000 0.00131 1.83288 R42 2.51755 -0.00034 -0.00325 0.00000 -0.00325 2.51431 R43 2.29357 -0.00487 -0.00705 0.00000 -0.00705 2.28652 R44 1.86056 -0.00182 0.00065 0.00000 0.00065 1.86121 R45 2.91406 -0.00809 -0.00791 0.00000 -0.00790 2.90615 R46 2.08443 -0.00395 -0.01121 0.00000 -0.01121 2.07322 R47 2.70992 -0.00108 -0.00062 0.00000 -0.00062 2.70930 R48 2.87905 -0.00092 0.00408 0.00000 0.00408 2.88314 R49 2.92021 0.00339 0.00304 0.00000 0.00304 2.92324 R50 2.07928 -0.00331 -0.01078 0.00000 -0.01078 2.06850 R51 2.69017 0.00086 -0.00002 0.00000 -0.00003 2.69014 R52 2.64899 -0.00073 -0.00031 0.00000 -0.00031 2.64868 R53 2.90648 -0.00006 -0.00097 0.00000 -0.00097 2.90551 R54 2.08506 -0.00230 -0.00918 0.00000 -0.00918 2.07588 R55 2.67573 -0.00019 -0.00041 0.00000 -0.00041 2.67532 R56 2.97051 0.00157 0.00032 0.00000 0.00032 2.97083 R57 2.07121 -0.00326 -0.01353 0.00000 -0.01353 2.05768 R58 2.68079 0.00039 0.00305 0.00000 0.00305 2.68384 R59 2.06444 -0.00130 -0.00904 0.00000 -0.00904 2.05540 R60 2.70703 -0.00275 -0.00375 0.00000 -0.00375 2.70328 R61 1.84350 0.00126 0.00134 0.00000 0.00134 1.84484 R62 1.83406 0.00070 0.00104 0.00000 0.00104 1.83510 R63 2.53290 0.00122 -0.00189 0.00000 -0.00189 2.53101 R64 2.29656 -0.00235 -0.00542 0.00000 -0.00542 2.29113 R65 2.72416 -0.00015 0.00034 0.00000 0.00034 2.72450 R66 2.06766 -0.00314 -0.00945 0.00000 -0.00945 2.05821 R67 2.07198 -0.00258 -0.00759 0.00000 -0.00759 2.06440 R68 2.07189 -0.00264 -0.00765 0.00000 -0.00765 2.06424 R69 2.92760 0.00357 0.00326 0.00000 0.00326 2.93086 R70 2.07765 -0.00367 -0.01309 0.00000 -0.01309 2.06456 R71 2.67912 0.00021 0.00379 0.00000 0.00379 2.68291 R72 2.90237 0.00005 -0.00003 0.00000 -0.00003 2.90234 R73 2.92652 0.00105 0.00411 0.00000 0.00410 2.93063 R74 2.07520 -0.00397 -0.01252 0.00000 -0.01252 2.06268 R75 2.73050 0.00218 0.00164 0.00000 0.00164 2.73214 R76 2.60432 -0.00102 -0.00177 0.00000 -0.00177 2.60256 R77 2.91416 -0.00015 -0.00014 0.00000 -0.00014 2.91401 R78 2.08417 -0.00206 -0.00805 0.00000 -0.00805 2.07613 R79 2.68956 0.00077 0.00128 0.00000 0.00128 2.69084 R80 2.89879 -0.00285 -0.00564 0.00000 -0.00563 2.89316 R81 2.08182 -0.00376 -0.01241 0.00000 -0.01241 2.06941 R82 2.67358 0.00121 0.00375 0.00000 0.00375 2.67732 R83 2.08197 -0.00269 -0.00922 0.00000 -0.00922 2.07275 R84 1.84070 -0.00030 0.00062 0.00000 0.00062 1.84132 R85 1.83297 0.00071 0.00129 0.00000 0.00129 1.83426 R86 1.84687 0.00064 0.00115 0.00000 0.00115 1.84802 R87 2.54336 -0.00165 -0.00358 0.00000 -0.00358 2.53978 R88 2.29857 -0.00194 -0.00496 0.00000 -0.00496 2.29361 R89 2.72276 0.00047 0.00078 0.00000 0.00078 2.72354 R90 2.07306 -0.00253 -0.00750 0.00000 -0.00750 2.06556 R91 2.07167 -0.00267 -0.00775 0.00000 -0.00775 2.06392 R92 2.06802 -0.00316 -0.00930 0.00000 -0.00930 2.05872 A1 2.17220 0.00226 0.00068 0.00000 0.00068 2.17287 A2 2.11907 0.00229 0.00112 0.00000 0.00112 2.12020 A3 1.99055 -0.00450 -0.00171 0.00000 -0.00171 1.98884 A4 1.96320 0.00018 0.00323 0.00000 0.00323 1.96644 A5 1.96396 -0.00027 0.00151 0.00000 0.00151 1.96547 A6 1.85281 -0.00031 -0.00234 0.00000 -0.00234 1.85047 A7 1.82897 0.00006 0.00024 0.00000 0.00024 1.82921 A8 1.92668 0.00069 0.00267 0.00000 0.00267 1.92935 A9 1.92991 -0.00032 -0.00536 0.00000 -0.00536 1.92455 A10 1.93022 0.00068 0.00227 0.00000 0.00227 1.93249 A11 1.89773 -0.00035 0.00146 0.00000 0.00146 1.89919 A12 1.94739 -0.00015 -0.00171 0.00000 -0.00170 1.94569 A13 1.88883 -0.00036 -0.00426 0.00000 -0.00426 1.88457 A14 1.94495 -0.00005 0.00402 0.00000 0.00402 1.94897 A15 1.85155 0.00019 -0.00214 0.00000 -0.00214 1.84941 A16 1.91151 -0.00026 0.00155 0.00000 0.00155 1.91306 A17 1.89060 -0.00026 -0.00630 0.00000 -0.00630 1.88430 A18 1.93065 0.00030 0.00240 0.00000 0.00240 1.93305 A19 1.89855 0.00008 0.00094 0.00000 0.00093 1.89949 A20 1.90920 0.00019 0.00077 0.00000 0.00077 1.90997 A21 1.92296 -0.00006 0.00058 0.00000 0.00058 1.92353 A22 2.11922 -0.00105 -0.00015 0.00000 -0.00015 2.11906 A23 2.08734 0.00026 -0.00109 0.00000 -0.00109 2.08626 A24 2.07656 0.00079 0.00127 0.00000 0.00127 2.07783 A25 2.06260 -0.00098 0.00149 0.00000 0.00149 2.06409 A26 2.02810 0.00378 0.00124 0.00000 0.00124 2.02934 A27 1.86111 -0.00015 -0.00491 0.00000 -0.00491 1.85620 A28 1.84596 0.00019 0.00113 0.00000 0.00113 1.84709 A29 2.11115 -0.01205 -0.01534 0.00000 -0.01520 2.09595 A30 2.10734 0.00234 -0.00213 0.00000 -0.00199 2.10535 A31 2.06463 0.00971 0.01670 0.00000 0.01684 2.08148 A32 2.16338 -0.01147 -0.00956 0.00000 -0.00956 2.15381 A33 1.93858 -0.00022 0.00160 0.00000 0.00160 1.94018 A34 1.82607 0.00173 0.00310 0.00000 0.00310 1.82916 A35 1.94077 0.00014 0.00173 0.00000 0.00174 1.94251 A36 1.92447 -0.00046 -0.00151 0.00000 -0.00150 1.92296 A37 1.92074 -0.00070 -0.00272 0.00000 -0.00272 1.91802 A38 1.91123 -0.00039 -0.00203 0.00000 -0.00203 1.90920 A39 1.87184 0.00015 -0.00215 0.00000 -0.00213 1.86971 A40 1.98197 -0.00015 -0.00639 0.00000 -0.00638 1.97559 A41 1.95691 0.00434 0.01430 0.00000 0.01430 1.97121 A42 1.91116 -0.00041 -0.00326 0.00000 -0.00325 1.90791 A43 1.85254 -0.00098 -0.00182 0.00000 -0.00181 1.85073 A44 1.88484 -0.00303 -0.00084 0.00000 -0.00084 1.88400 A45 1.87799 0.00233 0.00549 0.00000 0.00549 1.88348 A46 1.88086 0.00211 -0.00100 0.00000 -0.00100 1.87986 A47 2.09867 -0.00332 0.00015 0.00000 0.00017 2.09884 A48 1.92333 -0.00087 -0.00240 0.00000 -0.00240 1.92093 A49 1.79847 0.00265 0.00616 0.00000 0.00618 1.80465 A50 1.88034 -0.00286 -0.00843 0.00000 -0.00843 1.87191 A51 1.88853 -0.00100 -0.00333 0.00000 -0.00334 1.88519 A52 1.92157 0.00097 0.00218 0.00000 0.00218 1.92375 A53 1.97553 -0.00351 -0.00999 0.00000 -0.01001 1.96553 A54 1.87998 0.00030 0.00177 0.00000 0.00177 1.88174 A55 1.94362 0.00366 0.00765 0.00000 0.00768 1.95129 A56 1.85244 -0.00021 0.00236 0.00000 0.00237 1.85481 A57 1.97215 0.00012 0.00166 0.00000 0.00167 1.97382 A58 1.85115 -0.00043 -0.00328 0.00000 -0.00328 1.84787 A59 1.85636 0.00110 0.00388 0.00000 0.00387 1.86023 A60 1.87087 0.00017 -0.00016 0.00000 -0.00016 1.87071 A61 1.96947 -0.00132 -0.00612 0.00000 -0.00612 1.96335 A62 1.94135 0.00041 0.00431 0.00000 0.00431 1.94566 A63 1.91644 0.00353 0.00794 0.00000 0.00794 1.92438 A64 1.92274 -0.00326 -0.00922 0.00000 -0.00922 1.91352 A65 1.90438 -0.00009 -0.00136 0.00000 -0.00134 1.90304 A66 1.91929 -0.00094 0.00063 0.00000 0.00062 1.91992 A67 1.88944 -0.00005 0.00213 0.00000 0.00213 1.89157 A68 1.91115 0.00088 0.00000 0.00000 0.00001 1.91116 A69 2.04840 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-0.00162 0.24409 D197 -2.89037 0.00042 -0.01780 0.00000 -0.01781 -2.90817 D198 2.25788 0.00070 -0.00102 0.00000 -0.00102 2.25686 D199 -0.87819 0.00037 -0.01719 0.00000 -0.01721 -0.89540 D200 1.61234 0.00009 0.00075 0.00000 0.00074 1.61308 D201 -0.48505 0.00007 0.00623 0.00000 0.00623 -0.47882 D202 -2.56484 -0.00005 0.00076 0.00000 0.00076 -2.56408 D203 -0.47858 0.00075 0.00397 0.00000 0.00397 -0.47462 D204 -2.57597 0.00073 0.00945 0.00000 0.00945 -2.56652 D205 1.62743 0.00061 0.00398 0.00000 0.00398 1.63141 D206 -2.56806 -0.00072 -0.00797 0.00000 -0.00798 -2.57604 D207 1.61773 -0.00073 -0.00249 0.00000 -0.00249 1.61524 D208 -0.46205 -0.00085 -0.00796 0.00000 -0.00796 -0.47002 D209 1.15364 0.00001 -0.00144 0.00000 -0.00144 1.15220 D210 -0.95999 0.00016 -0.00130 0.00000 -0.00130 -0.96130 D211 -2.99171 -0.00016 0.00244 0.00000 0.00244 -2.98928 D212 0.74917 -0.00124 0.03507 0.00000 0.03507 0.78424 D213 2.88388 -0.00138 0.03185 0.00000 0.03184 2.91573 D214 -1.35541 -0.00087 0.03074 0.00000 0.03075 -1.32467 D215 -0.58242 -0.00051 -0.00089 0.00000 -0.00089 -0.58331 D216 1.45798 -0.00058 -0.00109 0.00000 -0.00109 1.45689 D217 -2.81820 0.00026 0.00322 0.00000 0.00322 -2.81499 D218 1.50953 -0.00029 -0.00322 0.00000 -0.00322 1.50631 D219 -2.73325 -0.00036 -0.00342 0.00000 -0.00342 -2.73668 D220 -0.72625 0.00048 0.00089 0.00000 0.00089 -0.72536 D221 -2.66327 -0.00067 -0.00409 0.00000 -0.00409 -2.66737 D222 -0.62287 -0.00074 -0.00429 0.00000 -0.00429 -0.62717 D223 1.38413 0.00009 0.00002 0.00000 0.00002 1.38415 D224 -3.03545 0.00020 -0.00584 0.00000 -0.00584 -3.04129 D225 -0.91315 0.00053 -0.00414 0.00000 -0.00414 -0.91730 D226 1.18593 0.00000 -0.00982 0.00000 -0.00982 1.17611 D227 -0.97374 -0.00270 -0.00655 0.00000 -0.00657 -0.98031 D228 1.09185 0.00011 0.00061 0.00000 0.00061 1.09246 D229 -3.09578 0.00019 0.00805 0.00000 0.00807 -3.08771 D230 -3.00618 -0.00219 -0.00192 0.00000 -0.00194 -3.00812 D231 -0.94059 0.00062 0.00525 0.00000 0.00525 -0.93534 D232 1.15497 0.00070 0.01269 0.00000 0.01270 1.16767 D233 1.23717 -0.00230 -0.00356 0.00000 -0.00358 1.23359 D234 -2.98043 0.00051 0.00360 0.00000 0.00360 -2.97683 D235 -0.88487 0.00059 0.01104 0.00000 0.01106 -0.87381 D236 1.25151 -0.00017 0.01827 0.00000 0.01828 1.26979 D237 -0.94680 -0.00069 0.01814 0.00000 0.01814 -0.92866 D238 -3.00881 -0.00033 0.01723 0.00000 0.01722 -2.99159 D239 -3.13869 -0.00021 -0.00719 0.00000 -0.00716 3.13734 D240 -0.00244 0.00010 0.00865 0.00000 0.00862 0.00618 D241 -1.08700 0.00008 0.00011 0.00000 0.00011 -1.08689 D242 1.02018 0.00002 -0.00158 0.00000 -0.00158 1.01860 D243 3.10958 -0.00001 -0.00114 0.00000 -0.00114 3.10844 Item Value Threshold Converged? Maximum Force 0.022382 0.000450 NO RMS Force 0.002269 0.000300 NO Maximum Displacement 0.598249 0.001800 NO RMS Displacement 0.162817 0.001200 NO Predicted change in Energy=-2.350819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:03:05 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.110181 -0.615419 -0.824329 2 6 0 5.596010 0.612581 0.603686 3 6 0 5.698398 1.736207 -0.430373 4 6 0 5.731289 1.163705 -1.852097 5 6 0 6.727916 0.047395 -1.921667 6 1 0 6.631202 2.283945 -0.265172 7 1 0 4.728119 0.760958 -2.080536 8 1 0 7.139416 -0.231316 -2.884499 9 1 0 5.708113 0.971863 1.627268 10 8 0 6.621092 -0.373547 0.447958 11 8 0 4.317906 0.026049 0.419254 12 8 0 4.655657 2.684746 -0.271696 13 1 0 3.825871 2.178253 -0.249437 14 8 0 6.081640 2.168712 -2.791034 15 1 0 5.478588 2.912626 -2.620864 16 6 0 8.084218 -1.764907 -0.897698 17 8 0 9.115764 -1.833416 -0.031560 18 8 0 7.970133 -2.615122 -1.748751 19 6 0 9.457047 -0.774780 0.876851 20 1 0 8.773181 -0.748554 1.725432 21 1 0 10.466645 -1.011964 1.214505 22 1 0 9.461511 0.195990 0.372125 23 6 0 2.817711 -0.394116 2.288660 24 6 0 1.448524 -0.752599 0.284603 25 6 0 1.891940 -2.217602 0.361548 26 6 0 3.418114 -2.243118 0.657813 27 6 0 3.923504 -0.953723 1.388545 28 1 0 2.662020 -1.121933 3.102567 29 1 0 1.729856 -2.711393 -0.597239 30 1 0 3.577602 -3.089211 1.343604 31 1 0 4.784156 -1.202649 2.014278 32 1 0 2.111101 -0.236725 -0.417309 33 8 0 1.584204 -0.184459 1.600067 34 8 0 0.174397 -0.428103 -0.176240 35 8 0 1.154448 -2.962669 1.323410 36 1 0 1.215069 -2.504670 2.176580 37 8 0 4.064860 -2.451328 -0.578563 38 1 0 4.991630 -2.172759 -0.513422 39 6 0 3.212032 0.932055 2.972217 40 8 0 2.270308 1.871870 2.985246 41 8 0 4.297047 1.072623 3.488952 42 6 0 -1.988705 0.339426 0.446224 43 6 0 -3.522086 -0.639800 -1.076902 44 6 0 -3.174690 -1.935621 -0.306770 45 6 0 -1.650382 -2.092058 -0.180262 46 6 0 -1.007812 -0.842408 0.524689 47 1 0 -2.781438 0.171804 1.185891 48 1 0 -3.554222 -2.780734 -0.897076 49 1 0 -1.450927 -2.982923 0.413233 50 1 0 -0.786297 -1.051905 1.568752 51 1 0 -3.524137 -0.808516 -2.158421 52 8 0 -2.560546 0.388863 -0.867567 53 8 0 -4.786773 -0.223501 -0.638943 54 8 0 -3.720400 -1.937693 0.999544 55 1 0 -4.690747 -1.879670 0.909424 56 8 0 -1.076716 -2.324624 -1.458490 57 1 0 -0.862375 -1.458345 -1.841429 58 6 0 -1.353703 1.679698 0.804235 59 8 0 -1.798362 2.677543 0.029352 60 8 0 -0.600532 1.829235 1.742491 61 6 0 -1.303171 3.991520 0.356265 62 1 0 -1.772137 4.663043 -0.361639 63 1 0 -1.580378 4.258937 1.378542 64 1 0 -0.215449 4.021192 0.260312 65 6 0 -7.134782 -0.156011 -1.247232 66 6 0 -7.013745 1.271482 0.701806 67 6 0 -6.023285 2.272329 0.051927 68 6 0 -5.702077 1.884823 -1.405647 69 6 0 -5.707627 0.362040 -1.563901 70 1 0 -7.716179 -0.128356 -2.171792 71 1 0 -5.090760 2.268794 0.632781 72 1 0 -6.509818 2.289618 -2.024441 73 1 0 -5.424880 0.090671 -2.588352 74 1 0 -6.478669 0.476834 1.224923 75 8 0 -7.831630 0.673333 -0.329495 76 8 0 -7.842442 1.877778 1.619622 77 1 0 -8.157060 2.705288 1.212599 78 8 0 -6.623785 3.562920 0.088744 79 1 0 -6.035870 4.159603 -0.401647 80 8 0 -4.515432 2.504149 -1.869946 81 1 0 -3.748273 2.074519 -1.441890 82 6 0 -7.102163 -1.606451 -0.743248 83 8 0 -7.514295 -2.451017 -1.704064 84 8 0 -6.746058 -1.963184 0.360865 85 1 0 1.482892 1.563196 2.480520 86 6 0 -7.521550 -3.847644 -1.348333 87 1 0 -6.509522 -4.188380 -1.114991 88 1 0 -8.162952 -4.012690 -0.479874 89 1 0 -7.910161 -4.370564 -2.221483 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1253440 0.0232230 0.0218650 Leave Link 202 at Thu Mar 27 11:03:05 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7765.7243246467 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 11:03:05 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= 841 RedAO= T EigKep= 1.06D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 736 736 736 736 736 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:03:08 2014, MaxMem= 1048576000 cpu: 20.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:03:08 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= 0.000957 0.002691 0.000219 Rot= 0.999998 -0.002047 -0.000029 0.000037 Ang= -0.23 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.001643 -0.005645 -0.000178 Rot= 0.999993 0.003872 0.000038 0.000000 Ang= 0.44 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.48D-01 Max alpha theta= 5.766 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 11:03:12 2014, MaxMem= 1048576000 cpu: 28.2 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 650000000 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= -2856.95357601061 DIIS: error= 3.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95357601061 IErMin= 1 ErrMin= 3.09D-04 ErrMax= 3.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 1.90D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 18.980 Goal= None Shift= 0.000 RMSDP=4.22D-05 MaxDP=2.62D-03 OVMax= 3.32D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.21D-05 CP: 1.00D+00 E= -2856.95365331334 Delta-E= -0.000077302730 Rises=F Damp=F DIIS: error= 3.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95365331334 IErMin= 1 ErrMin= 3.09D-04 ErrMax= 3.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-04 BMatP= 1.90D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.18D-03 Coeff-Com: 0.445D+00 0.555D+00 Coeff-En: 0.246D+00 0.754D+00 Coeff: 0.444D+00 0.556D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=2.77D-03 DE=-7.73D-05 OVMax= 2.29D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.58D-05 CP: 1.00D+00 8.66D-01 E= -2856.95371462140 Delta-E= -0.000061308052 Rises=F Damp=F DIIS: error= 2.07D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.95371462140 IErMin= 3 ErrMin= 2.07D-04 ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-05 BMatP= 1.38D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: 0.146D-01 0.388D+00 0.598D+00 Coeff-En: 0.000D+00 0.328D+00 0.672D+00 Coeff: 0.145D-01 0.388D+00 0.598D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=7.77D-06 MaxDP=1.45D-03 DE=-6.13D-05 OVMax= 1.48D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.64D-06 CP: 1.00D+00 9.32D-01 6.04D-01 E= -2856.95375263105 Delta-E= -0.000038009659 Rises=F Damp=F DIIS: error= 7.80D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95375263105 IErMin= 4 ErrMin= 7.80D-05 ErrMax= 7.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-06 BMatP= 5.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.235D+00 0.397D+00 0.379D+00 Coeff: -0.101D-01 0.235D+00 0.397D+00 0.379D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=3.61D-04 DE=-3.80D-05 OVMax= 4.78D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.95362444481 Delta-E= 0.000128186250 Rises=F Damp=F DIIS: error= 7.02D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95362444481 IErMin= 1 ErrMin= 7.02D-05 ErrMax= 7.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-06 BMatP= 7.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=3.61D-04 DE= 1.28D-04 OVMax= 2.52D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -2856.95363086073 Delta-E= -0.000006415925 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95363086073 IErMin= 2 ErrMin= 1.59D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-07 BMatP= 7.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-01 0.935D+00 Coeff: 0.654D-01 0.935D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=2.40D-04 DE=-6.42D-06 OVMax= 3.17D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.78D-06 CP: 1.00D+00 1.01D+00 E= -2856.95363007875 Delta-E= 0.000000781982 Rises=F Damp=F DIIS: error= 3.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95363086073 IErMin= 2 ErrMin= 1.59D-05 ErrMax= 3.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 4.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.719D-02 0.658D+00 0.349D+00 Coeff: -0.719D-02 0.658D+00 0.349D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=1.57D-04 DE= 7.82D-07 OVMax= 2.32D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.11D-07 CP: 1.00D+00 1.01D+00 3.62D-01 E= -2856.95363116355 Delta-E= -0.000001084798 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95363116355 IErMin= 4 ErrMin= 3.14D-06 ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 4.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-02 0.371D+00 0.209D+00 0.427D+00 Coeff: -0.570D-02 0.371D+00 0.209D+00 0.427D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=2.14D-05 DE=-1.08D-06 OVMax= 2.05D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 1.01D+00 3.73D-01 6.50D-01 E= -2856.95363117670 Delta-E= -0.000000013155 Rises=F Damp=F DIIS: error= 6.36D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95363117670 IErMin= 5 ErrMin= 6.36D-07 ErrMax= 6.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-10 BMatP= 1.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-02 0.110D+00 0.646D-01 0.212D+00 0.616D+00 Coeff: -0.202D-02 0.110D+00 0.646D-01 0.212D+00 0.616D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.64D-08 MaxDP=3.34D-06 DE=-1.32D-08 OVMax= 3.65D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.12D-08 CP: 1.00D+00 1.01D+00 3.73D-01 6.78D-01 8.53D-01 E= -2856.95363117714 Delta-E= -0.000000000440 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95363117714 IErMin= 6 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-11 BMatP= 8.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-03 0.522D-02 0.435D-02 0.444D-01 0.293D+00 0.653D+00 Coeff: -0.232D-03 0.522D-02 0.435D-02 0.444D-01 0.293D+00 0.653D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=1.02D-06 DE=-4.40D-10 OVMax= 1.29D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.35D-09 CP: 1.00D+00 1.01D+00 3.74D-01 6.90D-01 8.93D-01 CP: 7.26D-01 E= -2856.95363117751 Delta-E= -0.000000000366 Rises=F Damp=F DIIS: error= 7.50D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95363117751 IErMin= 7 ErrMin= 7.50D-08 ErrMax= 7.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 8.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.988D-05-0.474D-02-0.204D-02 0.100D-01 0.122D+00 0.372D+00 Coeff-Com: 0.503D+00 Coeff: 0.988D-05-0.474D-02-0.204D-02 0.100D-01 0.122D+00 0.372D+00 Coeff: 0.503D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.70D-09 MaxDP=4.74D-07 DE=-3.66D-10 OVMax= 7.87D-07 SCF Done: E(RB3LYP) = -2856.95363118 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0086 KE= 2.832518031083D+03 PE=-2.222279999230D+04 EE= 8.767604005397D+03 Leave Link 502 at Thu Mar 27 11:06:08 2014, MaxMem= 1048576000 cpu: 1403.4 (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 Thu Mar 27 11:06:08 2014, MaxMem= 1048576000 cpu: 4.4 (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 Thu Mar 27 11:06:08 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 Thu Mar 27 11:07:03 2014, MaxMem= 1048576000 cpu: 437.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-9.35526650D-01 5.71661235D-01-4.97203329D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000914012 -0.000735430 0.000205863 2 6 -0.000598139 -0.000948096 -0.001387943 3 6 0.000112231 0.000297756 0.001109826 4 6 -0.000335947 0.000203439 -0.000379022 5 6 0.000747406 0.000479572 0.000174043 6 1 0.000563095 -0.000487060 0.000342734 7 1 -0.000197901 -0.000324191 -0.000484422 8 1 -0.000096734 -0.000313164 -0.000230500 9 1 -0.000391611 0.000296906 0.000240926 10 8 0.004053339 0.000373716 0.001159821 11 8 0.000296331 0.002223237 -0.000020690 12 8 0.000243385 -0.000499266 -0.001162074 13 1 -0.000200950 0.000130889 0.000824505 14 8 -0.000069102 -0.000086453 0.000341813 15 1 -0.000001675 -0.000103409 -0.000018461 16 6 0.001952872 0.002803171 -0.000700877 17 8 -0.001623171 -0.001167286 0.001872839 18 8 -0.001178315 -0.001727555 -0.001659764 19 6 -0.000343284 0.000507077 -0.001621225 20 1 -0.000714103 0.000002467 0.000768519 21 1 0.000106696 0.000375968 0.000265422 22 1 -0.000405443 0.000349500 -0.000181510 23 6 -0.000873645 -0.000047879 -0.001219367 24 6 0.000857094 0.001179062 -0.001205880 25 6 -0.002553299 0.000100303 0.000860573 26 6 0.000704802 0.000445988 -0.000896405 27 6 0.000384722 -0.001020167 -0.000000890 28 1 -0.000196370 0.000036108 0.000480285 29 1 -0.000869271 -0.000153085 -0.000303632 30 1 0.000544509 -0.000469917 0.000125637 31 1 0.000110034 0.000143799 0.000327550 32 1 0.000462049 0.000160907 -0.000037311 33 8 -0.001191280 0.000430020 0.002764533 34 8 0.000079046 -0.001892150 -0.001082547 35 8 -0.001182508 0.000491575 -0.000751757 36 1 -0.001282492 0.000618878 -0.000244481 37 8 -0.000221718 0.001416500 0.000748509 38 1 0.000340015 -0.001044646 -0.000327984 39 6 -0.001077200 -0.002062115 -0.000796160 40 8 -0.001004227 0.000459380 -0.001739054 41 8 0.001624922 0.000084688 0.001275955 42 6 0.000453489 0.002103649 0.000527909 43 6 -0.000380708 0.002412034 -0.000025738 44 6 0.000373524 -0.000400275 0.000699113 45 6 0.002323840 0.000657688 -0.000726690 46 6 -0.000244162 0.001230356 0.000257285 47 1 -0.000082274 -0.000480295 0.000088184 48 1 0.000097263 -0.000983155 0.000057929 49 1 0.001137342 -0.001067519 0.001229806 50 1 0.001079586 -0.000611618 0.000895393 51 1 0.000208636 -0.000075443 -0.000399170 52 8 0.000857689 0.000378244 -0.000866942 53 8 -0.000752343 -0.003409956 -0.000488907 54 8 0.000343731 -0.001763546 -0.000529244 55 1 -0.000588503 0.001139932 0.000599535 56 8 -0.003011967 0.000503491 -0.000741591 57 1 0.001969770 -0.000107697 0.000978302 58 6 -0.002081417 -0.001891708 -0.001875993 59 8 0.000183417 0.000341568 -0.000213749 60 8 0.002208822 0.000307037 0.001528071 61 6 0.000263161 0.000347244 0.000280286 62 1 -0.000183782 -0.000067319 -0.000213608 63 1 -0.000074935 -0.000054751 0.000121098 64 1 0.000121053 -0.000025676 -0.000071676 65 6 -0.001582217 0.001166370 0.002159789 66 6 -0.000014270 0.001079280 0.001073295 67 6 -0.000357772 -0.000925836 -0.000964338 68 6 0.000988540 -0.000461963 0.000022914 69 6 0.001855880 0.002372356 -0.000047638 70 1 -0.000626823 -0.000196780 -0.000369252 71 1 0.000192492 0.000261868 0.000649968 72 1 -0.000401640 -0.000135798 -0.000363853 73 1 -0.000236787 -0.000896148 -0.000312156 74 1 0.000938489 0.000303246 0.000087937 75 8 0.000131629 -0.001036711 -0.001188716 76 8 -0.002392394 -0.000959902 -0.000901002 77 1 0.002150292 0.000712784 0.000724600 78 8 0.000558858 0.000136164 0.000556886 79 1 -0.000369239 0.000081068 -0.000316224 80 8 0.000408845 -0.000790717 -0.000412719 81 1 -0.000261250 0.000503850 0.001217916 82 6 0.000068613 0.000862974 -0.002482512 83 8 0.000154405 0.000055985 0.000018325 84 8 -0.000421743 -0.001106934 0.001991243 85 1 -0.000671644 0.000245238 0.000240556 86 6 0.000009891 -0.000557296 0.000267815 87 1 0.000171553 0.000052515 0.000008013 88 1 -0.000101810 0.000034335 0.000059503 89 1 -0.000073272 0.000188730 -0.000267353 ------------------------------------------------------------------- Cartesian Forces: Max 0.004053339 RMS 0.000987184 Leave Link 716 at Thu Mar 27 11:07:03 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 0.015507685 RMS 0.001193177 Search for a local minimum. Step number 6 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11932D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 6 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00308 0.00310 0.00311 0.00484 0.00527 Eigenvalues --- 0.00530 0.00537 0.00587 0.00671 0.00721 Eigenvalues --- 0.00925 0.00985 0.00991 0.01005 0.01076 Eigenvalues --- 0.01134 0.01207 0.01280 0.01299 0.01333 Eigenvalues --- 0.01351 0.01357 0.01371 0.01410 0.01424 Eigenvalues --- 0.01454 0.01456 0.01481 0.01524 0.01529 Eigenvalues --- 0.01539 0.01547 0.01571 0.01574 0.01610 Eigenvalues --- 0.01680 0.01785 0.01833 0.02153 0.02162 Eigenvalues --- 0.02199 0.02284 0.02350 0.03001 0.03040 Eigenvalues --- 0.03087 0.03199 0.03304 0.03460 0.03775 Eigenvalues --- 0.03891 0.04230 0.04346 0.04460 0.04554 Eigenvalues --- 0.04580 0.04683 0.04704 0.04798 0.04807 Eigenvalues --- 0.04845 0.04917 0.04944 0.04989 0.05108 Eigenvalues --- 0.05141 0.05170 0.05217 0.05270 0.05383 Eigenvalues --- 0.05508 0.05682 0.05813 0.05898 0.05940 Eigenvalues --- 0.06183 0.06392 0.06444 0.06612 0.06709 Eigenvalues --- 0.06723 0.06825 0.06861 0.06879 0.06938 Eigenvalues --- 0.07065 0.07108 0.07115 0.07214 0.07618 Eigenvalues --- 0.07773 0.08050 0.08089 0.08907 0.09290 Eigenvalues --- 0.09400 0.09644 0.09768 0.10065 0.10239 Eigenvalues --- 0.10242 0.10671 0.10692 0.10749 0.10863 Eigenvalues --- 0.11075 0.11193 0.11851 0.12439 0.12502 Eigenvalues --- 0.13616 0.15127 0.15453 0.15574 0.15845 Eigenvalues --- 0.15928 0.15950 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 0.16021 0.16091 0.16234 Eigenvalues --- 0.16635 0.16827 0.17069 0.17621 0.17889 Eigenvalues --- 0.18462 0.18845 0.19124 0.19357 0.19446 Eigenvalues --- 0.19730 0.19946 0.20109 0.20273 0.20567 Eigenvalues --- 0.20787 0.21437 0.21767 0.23898 0.24074 Eigenvalues --- 0.24932 0.24976 0.24983 0.24996 0.24997 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25438 0.25780 0.25927 0.26037 Eigenvalues --- 0.26616 0.26863 0.27072 0.27268 0.27431 Eigenvalues --- 0.27674 0.27794 0.27875 0.28065 0.28178 Eigenvalues --- 0.28243 0.28320 0.30398 0.30416 0.30455 Eigenvalues --- 0.30501 0.30552 0.30584 0.30615 0.30646 Eigenvalues --- 0.30673 0.30752 0.30790 0.30869 0.30917 Eigenvalues --- 0.31002 0.31023 0.31065 0.31096 0.31269 Eigenvalues --- 0.31327 0.31521 0.31632 0.31753 0.31780 Eigenvalues --- 0.31809 0.31907 0.31923 0.31932 0.31947 Eigenvalues --- 0.31959 0.32643 0.33521 0.33876 0.37645 Eigenvalues --- 0.38016 0.38328 0.39421 0.40319 0.40549 Eigenvalues --- 0.40854 0.40982 0.41072 0.41170 0.41233 Eigenvalues --- 0.41378 0.41740 0.42408 0.42561 0.42767 Eigenvalues --- 0.42910 0.43075 0.43513 0.43655 0.43754 Eigenvalues --- 0.43843 0.44119 0.44585 0.44866 0.45786 Eigenvalues --- 0.47383 0.51260 0.51804 0.52168 0.52562 Eigenvalues --- 0.53122 0.53177 0.53529 0.53722 0.53776 Eigenvalues --- 0.53797 0.53869 0.54076 0.54127 0.54396 Eigenvalues --- 0.55187 0.61314 0.86836 0.89859 0.90421 Eigenvalues --- 0.90737 RFO step: Lambda=-3.72978601D-03 EMin= 3.08053628D-03 Quartic linear search produced a step of -0.04703. Iteration 1 RMS(Cart)= 0.13397122 RMS(Int)= 0.00140395 Iteration 2 RMS(Cart)= 0.00642707 RMS(Int)= 0.00004905 Iteration 3 RMS(Cart)= 0.00000877 RMS(Int)= 0.00004899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004899 ITry= 1 IFail=0 DXMaxC= 6.19D-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 2.52800 -0.00050 -0.00005 0.00095 0.00091 2.52891 R2 2.61604 -0.00025 -0.00005 0.00140 0.00135 2.61740 R3 2.85058 -0.00223 -0.00010 -0.00109 -0.00118 2.84939 R4 2.89214 -0.00043 0.00003 -0.00357 -0.00356 2.88858 R5 2.06090 0.00028 -0.00039 0.01106 0.01066 2.07157 R6 2.70402 0.00063 0.00000 0.00205 0.00204 2.70606 R7 2.68020 0.00033 0.00002 0.00117 0.00119 2.68139 R8 2.89698 0.00070 -0.00007 0.00335 0.00328 2.90026 R9 2.06788 0.00029 -0.00029 0.00824 0.00795 2.07582 R10 2.68062 -0.00032 0.00004 -0.00168 -0.00164 2.67898 R11 2.83097 -0.00021 0.00005 -0.00151 -0.00143 2.82954 R12 2.08790 0.00040 -0.00020 0.00620 0.00600 2.09390 R13 2.68207 -0.00037 0.00004 -0.00191 -0.00186 2.68021 R14 2.04759 0.00025 -0.00015 0.00425 0.00410 2.05169 R15 2.70900 0.00174 -0.00005 0.00549 0.00543 2.71443 R16 1.83758 0.00012 0.00001 -0.00004 -0.00003 1.83755 R17 1.83803 -0.00008 0.00003 -0.00084 -0.00081 1.83723 R18 2.54866 -0.00156 -0.00010 0.00296 0.00286 2.55152 R19 2.28350 0.00249 -0.00016 0.00666 0.00650 2.29000 R20 2.71384 0.00011 0.00000 0.00179 0.00179 2.71563 R21 2.06011 0.00105 -0.00018 0.00639 0.00621 2.06631 R22 2.06106 0.00010 -0.00025 0.00666 0.00641 2.06747 R23 2.06764 0.00039 -0.00017 0.00488 0.00471 2.07235 R24 2.89452 0.00102 0.00007 0.00036 0.00044 2.89496 R25 2.08419 0.00036 -0.00020 0.00599 0.00579 2.08998 R26 2.69884 -0.00211 0.00001 -0.00394 -0.00394 2.69490 R27 2.91623 -0.00183 0.00003 -0.00698 -0.00696 2.90927 R28 2.89614 -0.00309 -0.00015 -0.00163 -0.00175 2.89439 R29 2.06820 0.00038 -0.00032 0.00908 0.00875 2.07696 R30 2.71992 -0.00021 -0.00007 0.00258 0.00251 2.72243 R31 2.63281 -0.00567 -0.00019 -0.00133 -0.00152 2.63129 R32 2.93828 0.00192 0.00001 0.00597 0.00598 2.94426 R33 2.06090 0.00046 -0.00034 0.00970 0.00936 2.07027 R34 2.68859 0.00003 0.00010 -0.00239 -0.00230 2.68630 R35 2.95905 0.00093 0.00007 0.00186 0.00190 2.96096 R36 2.08009 0.00052 -0.00024 0.00778 0.00754 2.08763 R37 2.66596 -0.00037 0.00009 -0.00296 -0.00288 2.66308 R38 2.06511 0.00024 -0.00028 0.00765 0.00737 2.07248 R39 2.71264 -0.00280 -0.00015 0.00017 0.00002 2.71266 R40 1.83346 0.00000 0.00002 -0.00038 -0.00036 1.83311 R41 1.83288 0.00000 0.00003 -0.00097 -0.00094 1.83194 R42 2.51431 0.00167 -0.00008 0.00505 0.00497 2.51928 R43 2.28652 0.00201 -0.00018 0.00652 0.00634 2.29286 R44 1.86121 0.00034 0.00002 -0.00009 -0.00007 1.86114 R45 2.90615 -0.00166 -0.00020 -0.00187 -0.00208 2.90408 R46 2.07322 0.00019 -0.00028 0.00770 0.00742 2.08064 R47 2.70930 -0.00066 -0.00002 -0.00023 -0.00021 2.70909 R48 2.88314 -0.00084 0.00010 -0.00521 -0.00511 2.87803 R49 2.92324 0.00140 0.00008 0.00210 0.00215 2.92539 R50 2.06850 0.00041 -0.00027 0.00790 0.00763 2.07612 R51 2.69014 0.00062 0.00000 0.00322 0.00321 2.69335 R52 2.64868 -0.00062 -0.00001 0.00048 0.00048 2.64916 R53 2.90551 0.00017 -0.00002 0.00081 0.00079 2.90630 R54 2.07588 0.00069 -0.00023 0.00755 0.00732 2.08320 R55 2.67532 0.00016 -0.00001 0.00069 0.00068 2.67600 R56 2.97083 -0.00049 0.00001 0.00073 0.00072 2.97155 R57 2.05768 0.00175 -0.00034 0.01206 0.01172 2.06940 R58 2.68384 -0.00070 0.00008 -0.00289 -0.00281 2.68103 R59 2.05540 0.00120 -0.00023 0.00789 0.00766 2.06306 R60 2.70328 -0.00096 -0.00009 0.00250 0.00240 2.70569 R61 1.84484 0.00060 0.00003 -0.00009 -0.00005 1.84479 R62 1.83510 -0.00005 0.00003 -0.00073 -0.00070 1.83440 R63 2.53101 0.00037 -0.00005 0.00211 0.00206 2.53307 R64 2.29113 0.00259 -0.00014 0.00610 0.00597 2.29710 R65 2.72450 0.00025 0.00001 0.00001 0.00001 2.72451 R66 2.05821 0.00018 -0.00024 0.00640 0.00617 2.06437 R67 2.06440 0.00012 -0.00019 0.00500 0.00481 2.06921 R68 2.06424 0.00013 -0.00019 0.00505 0.00486 2.06910 R69 2.93086 0.00172 0.00008 0.00264 0.00273 2.93358 R70 2.06456 0.00064 -0.00033 0.01022 0.00989 2.07446 R71 2.68291 -0.00065 0.00010 -0.00363 -0.00353 2.67938 R72 2.90234 0.00031 0.00000 0.00057 0.00057 2.90291 R73 2.93063 -0.00026 0.00010 -0.00361 -0.00351 2.92712 R74 2.06268 0.00028 -0.00031 0.00886 0.00854 2.07122 R75 2.73214 0.00127 0.00004 0.00114 0.00117 2.73332 R76 2.60256 -0.00008 -0.00004 0.00156 0.00152 2.60408 R77 2.91401 -0.00007 0.00000 0.00134 0.00133 2.91535 R78 2.07613 0.00050 -0.00020 0.00639 0.00618 2.08231 R79 2.69084 0.00012 0.00003 -0.00062 -0.00059 2.69025 R80 2.89316 -0.00096 -0.00014 0.00278 0.00264 2.89579 R81 2.06941 0.00045 -0.00031 0.00930 0.00898 2.07839 R82 2.67732 -0.00026 0.00009 -0.00304 -0.00294 2.67438 R83 2.07275 0.00045 -0.00023 0.00690 0.00667 2.07942 R84 1.84132 -0.00039 0.00002 -0.00107 -0.00106 1.84026 R85 1.83426 -0.00001 0.00003 -0.00077 -0.00074 1.83352 R86 1.84802 0.00011 0.00003 -0.00070 -0.00067 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0.78424 -0.00142 0.00088 -0.07449 -0.07362 0.71062 D213 2.91573 -0.00151 0.00080 -0.07417 -0.07337 2.84235 D214 -1.32467 -0.00114 0.00077 -0.07036 -0.06959 -1.39426 D215 -0.58331 -0.00037 -0.00002 -0.00074 -0.00076 -0.58408 D216 1.45689 -0.00047 -0.00003 -0.00274 -0.00277 1.45412 D217 -2.81499 -0.00016 0.00008 -0.00374 -0.00366 -2.81864 D218 1.50631 -0.00009 -0.00008 0.00272 0.00264 1.50895 D219 -2.73668 -0.00018 -0.00009 0.00072 0.00064 -2.73604 D220 -0.72536 0.00013 0.00002 -0.00028 -0.00025 -0.72562 D221 -2.66737 -0.00011 -0.00010 0.00107 0.00097 -2.66640 D222 -0.62717 -0.00020 -0.00011 -0.00093 -0.00104 -0.62820 D223 1.38415 0.00010 0.00000 -0.00193 -0.00193 1.38222 D224 -3.04129 0.00029 -0.00015 0.01390 0.01376 -3.02753 D225 -0.91730 0.00013 -0.00010 0.01543 0.01533 -0.90197 D226 1.17611 0.00035 -0.00025 0.01982 0.01956 1.19567 D227 -0.98031 -0.00124 -0.00016 -0.00464 -0.00479 -0.98510 D228 1.09246 0.00015 0.00001 -0.00301 -0.00300 1.08946 D229 -3.08771 0.00003 0.00020 -0.01061 -0.01042 -3.09813 D230 -3.00812 -0.00130 -0.00005 -0.00888 -0.00891 -3.01703 D231 -0.93534 0.00009 0.00013 -0.00726 -0.00712 -0.94247 D232 1.16767 -0.00003 0.00032 -0.01485 -0.01454 1.15313 D233 1.23359 -0.00165 -0.00009 -0.00884 -0.00892 1.22467 D234 -2.97683 -0.00026 0.00009 -0.00722 -0.00713 -2.98395 D235 -0.87381 -0.00038 0.00028 -0.01482 -0.01455 -0.88836 D236 1.26979 -0.00068 0.00046 -0.03809 -0.03764 1.23215 D237 -0.92866 -0.00081 0.00045 -0.03818 -0.03772 -0.96638 D238 -2.99159 -0.00071 0.00043 -0.03554 -0.03510 -3.02669 D239 3.13734 0.00015 -0.00018 0.00761 0.00738 -3.13847 D240 0.00618 -0.00019 0.00022 -0.01066 -0.01039 -0.00421 D241 -1.08689 -0.00005 0.00000 0.00084 0.00085 -1.08604 D242 1.01860 0.00010 -0.00004 0.00300 0.00296 1.02156 D243 3.10844 0.00004 -0.00003 0.00226 0.00223 3.11066 Item Value Threshold Converged? Maximum Force 0.015508 0.000450 NO RMS Force 0.001193 0.000300 NO Maximum Displacement 0.618608 0.001800 NO RMS Displacement 0.135928 0.001200 NO Predicted change in Energy=-2.193534D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:07:04 2014, MaxMem= 1048576000 cpu: 2.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.165479 -0.549859 -0.726027 2 6 0 5.581414 0.640867 0.654247 3 6 0 5.715552 1.775231 -0.361510 4 6 0 5.797209 1.215136 -1.788074 5 6 0 6.811660 0.114723 -1.832388 6 1 0 6.646063 2.321591 -0.155852 7 1 0 4.806610 0.798308 -2.057769 8 1 0 7.255284 -0.156228 -2.785566 9 1 0 5.642247 0.996478 1.689406 10 8 0 6.635158 -0.321147 0.532885 11 8 0 4.317049 0.045132 0.409603 12 8 0 4.665363 2.718684 -0.232108 13 1 0 3.834998 2.212849 -0.219146 14 8 0 6.165833 2.232998 -2.704404 15 1 0 5.545633 2.965505 -2.549505 16 6 0 8.159257 -1.683044 -0.769151 17 8 0 9.129663 -1.765001 0.166078 18 8 0 8.082286 -2.543783 -1.618678 19 6 0 9.427627 -0.703452 1.087733 20 1 0 8.698553 -0.672589 1.902056 21 1 0 10.420938 -0.940671 1.480193 22 1 0 9.459101 0.267088 0.578142 23 6 0 2.741816 -0.420421 2.202085 24 6 0 1.445775 -0.756525 0.148692 25 6 0 1.895097 -2.218693 0.226885 26 6 0 3.414083 -2.240996 0.572809 27 6 0 3.888224 -0.960501 1.341319 28 1 0 2.559380 -1.152049 3.011166 29 1 0 1.762076 -2.706034 -0.745229 30 1 0 3.559795 -3.101433 1.250182 31 1 0 4.724889 -1.215466 2.002948 32 1 0 2.118659 -0.222880 -0.537182 33 8 0 1.532527 -0.206140 1.477233 34 8 0 0.170536 -0.453423 -0.321115 35 8 0 1.127422 -2.975850 1.153238 36 1 0 1.127681 -2.509405 2.003768 37 8 0 4.096758 -2.430956 -0.645319 38 1 0 5.027796 -2.179530 -0.546657 39 6 0 3.097099 0.907207 2.895841 40 8 0 2.165475 1.858198 2.825384 41 8 0 4.151658 1.053901 3.477690 42 6 0 -1.986425 0.303413 0.327764 43 6 0 -3.560525 -0.726613 -1.123009 44 6 0 -3.165340 -2.013083 -0.357971 45 6 0 -1.634723 -2.138063 -0.275065 46 6 0 -0.997163 -0.870243 0.402305 47 1 0 -2.755851 0.149011 1.100036 48 1 0 -3.550316 -2.872734 -0.930718 49 1 0 -1.396674 -3.024327 0.322490 50 1 0 -0.748276 -1.065438 1.447203 51 1 0 -3.604596 -0.903335 -2.206445 52 8 0 -2.600553 0.315336 -0.967565 53 8 0 -4.806858 -0.323674 -0.623462 54 8 0 -3.668273 -2.017302 0.965778 55 1 0 -4.640152 -1.938767 0.917915 56 8 0 -1.103325 -2.369040 -1.570090 57 1 0 -0.855543 -1.506313 -1.939692 58 6 0 -1.341623 1.651790 0.620339 59 8 0 -1.811452 2.626121 -0.171319 60 8 0 -0.532941 1.830341 1.510154 61 6 0 -1.297368 3.949283 0.080878 62 1 0 -1.801014 4.591099 -0.645613 63 1 0 -1.529490 4.257475 1.105628 64 1 0 -0.212664 3.968887 -0.067042 65 6 0 -7.178803 -0.112509 -1.104172 66 6 0 -6.891448 1.274697 0.853950 67 6 0 -5.883906 2.231279 0.169040 68 6 0 -5.651600 1.850943 -1.307920 69 6 0 -5.741606 0.331783 -1.487545 70 1 0 -7.803700 -0.035439 -2.003410 71 1 0 -4.925635 2.175995 0.710213 72 1 0 -6.468498 2.303320 -1.889019 73 1 0 -5.531744 0.059388 -2.532819 74 1 0 -6.368625 0.443625 1.341072 75 8 0 -7.787963 0.735322 -0.144767 76 8 0 -7.647059 1.911471 1.814420 77 1 0 -7.880927 2.785825 1.455051 78 8 0 -6.416941 3.548613 0.253868 79 1 0 -5.833061 4.122396 -0.266955 80 8 0 -4.459772 2.424037 -1.811871 81 1 0 -3.696300 1.975139 -1.398043 82 6 0 -7.202209 -1.574499 -0.633207 83 8 0 -7.673329 -2.378539 -1.603655 84 8 0 -6.857053 -1.977276 0.461388 85 1 0 1.396750 1.542105 2.297063 86 6 0 -7.747674 -3.780838 -1.279461 87 1 0 -6.747906 -4.177340 -1.070615 88 1 0 -8.386646 -3.932994 -0.403631 89 1 0 -8.176617 -4.258109 -2.163788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1282373 0.0232785 0.0218679 Leave Link 202 at Thu Mar 27 11:07:04 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7781.7730283083 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 11:07:04 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= 841 RedAO= T EigKep= 1.06D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 716 716 716 716 716 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:07:06 2014, MaxMem= 1048576000 cpu: 20.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:07:07 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= 0.004856 -0.000663 0.000327 Rot= 1.000000 -0.000705 -0.000179 -0.000631 Ang= -0.11 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= -2856.85822503073 Leave Link 401 at Thu Mar 27 11:07:12 2014, MaxMem= 1048576000 cpu: 44.5 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.91194223834 DIIS: error= 2.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.91194223834 IErMin= 1 ErrMin= 2.29D-03 ErrMax= 2.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-02 BMatP= 2.38D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.29D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.380 Goal= None Shift= 0.000 GapD= 1.380 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.01D-04 MaxDP=1.83D-02 OVMax= 2.70D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.01D-04 CP: 9.99D-01 E= -2856.95497510068 Delta-E= -0.043032862346 Rises=F Damp=F DIIS: error= 3.74D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95497510068 IErMin= 2 ErrMin= 3.74D-04 ErrMax= 3.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-04 BMatP= 2.38D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.74D-03 Coeff-Com: -0.511D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.509D-01 0.105D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.22D-05 MaxDP=5.52D-03 DE=-4.30D-02 OVMax= 4.91D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.91D-05 CP: 9.99D-01 1.06D+00 E= -2856.95496999395 Delta-E= 0.000005106736 Rises=F Damp=F DIIS: error= 6.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95497510068 IErMin= 2 ErrMin= 3.74D-04 ErrMax= 6.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-04 BMatP= 4.92D-04 IDIUse=3 WtCom= 2.88D-01 WtEn= 7.12D-01 Coeff-Com: -0.459D-01 0.631D+00 0.414D+00 Coeff-En: 0.000D+00 0.503D+00 0.497D+00 Coeff: -0.132D-01 0.540D+00 0.473D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.19D-05 MaxDP=5.15D-03 DE= 5.11D-06 OVMax= 5.13D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.08D-05 CP: 1.00D+00 1.08D+00 3.91D-01 E= -2856.95550610710 Delta-E= -0.000536113148 Rises=F Damp=F DIIS: error= 3.27D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95550610710 IErMin= 4 ErrMin= 3.27D-04 ErrMax= 3.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 4.92D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.27D-03 Coeff-Com: -0.189D-01 0.218D+00 0.320D+00 0.482D+00 Coeff-En: 0.000D+00 0.000D+00 0.186D+00 0.814D+00 Coeff: -0.188D-01 0.217D+00 0.319D+00 0.483D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=2.00D-03 DE=-5.36D-04 OVMax= 2.36D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.48D-06 CP: 9.99D-01 1.09D+00 5.17D-01 5.68D-01 E= -2856.95562637488 Delta-E= -0.000120267787 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95562637488 IErMin= 5 ErrMin= 6.11D-05 ErrMax= 6.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-06 BMatP= 1.68D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-02 0.607D-01 0.150D+00 0.304D+00 0.492D+00 Coeff: -0.624D-02 0.607D-01 0.150D+00 0.304D+00 0.492D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.70D-06 MaxDP=3.88D-04 DE=-1.20D-04 OVMax= 6.03D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.95546300662 Delta-E= 0.000163368262 Rises=F Damp=F DIIS: error= 6.71D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95546300662 IErMin= 1 ErrMin= 6.71D-05 ErrMax= 6.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-06 BMatP= 7.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.70D-06 MaxDP=3.88D-04 DE= 1.63D-04 OVMax= 4.03D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.26D-05 CP: 1.00D+00 E= -2856.95546834994 Delta-E= -0.000005343323 Rises=F Damp=F DIIS: error= 2.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95546834994 IErMin= 2 ErrMin= 2.86D-05 ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 7.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D+00 0.731D+00 Coeff: 0.269D+00 0.731D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=3.70D-04 DE=-5.34D-06 OVMax= 5.88D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.03D-06 CP: 1.00D+00 9.98D-01 E= -2856.95546775354 Delta-E= 0.000000596408 Rises=F Damp=F DIIS: error= 4.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95546834994 IErMin= 2 ErrMin= 2.86D-05 ErrMax= 4.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-06 BMatP= 2.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-02 0.540D+00 0.459D+00 Coeff: 0.165D-02 0.540D+00 0.459D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=2.59D-04 DE= 5.96D-07 OVMax= 3.99D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.61D-07 CP: 1.00D+00 1.01D+00 4.70D-01 E= -2856.95546984668 Delta-E= -0.000002093144 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95546984668 IErMin= 4 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-08 BMatP= 2.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-02 0.333D+00 0.300D+00 0.372D+00 Coeff: -0.564D-02 0.333D+00 0.300D+00 0.372D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.28D-07 MaxDP=5.27D-05 DE=-2.09D-06 OVMax= 6.31D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.61D-07 CP: 1.00D+00 1.01D+00 4.75D-01 4.93D-01 E= -2856.95546992108 Delta-E= -0.000000074397 Rises=F Damp=F DIIS: error= 9.11D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95546992108 IErMin= 5 ErrMin= 9.11D-07 ErrMax= 9.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 9.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-02 0.126D+00 0.116D+00 0.180D+00 0.580D+00 Coeff: -0.283D-02 0.126D+00 0.116D+00 0.180D+00 0.580D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.21D-08 MaxDP=7.09D-06 DE=-7.44D-08 OVMax= 5.61D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.07D-08 CP: 1.00D+00 1.01D+00 4.78D-01 4.87D-01 7.85D-01 E= -2856.95546992249 Delta-E= -0.000000001410 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95546992249 IErMin= 6 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.694D-03 0.240D-01 0.227D-01 0.433D-01 0.240D+00 0.670D+00 Coeff: -0.694D-03 0.240D-01 0.227D-01 0.433D-01 0.240D+00 0.670D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=1.35D-06 DE=-1.41D-09 OVMax= 2.07D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 1.00D+00 1.01D+00 4.78D-01 4.94D-01 8.23D-01 CP: 8.67D-01 E= -2856.95546992279 Delta-E= -0.000000000302 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95546992279 IErMin= 7 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-11 BMatP= 1.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-04-0.334D-02-0.277D-02 0.829D-03 0.654D-01 0.419D+00 Coeff-Com: 0.521D+00 Coeff: -0.238D-04-0.334D-02-0.277D-02 0.829D-03 0.654D-01 0.419D+00 Coeff: 0.521D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.02D-09 MaxDP=1.01D-06 DE=-3.02D-10 OVMax= 1.41D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.47D-09 CP: 1.00D+00 1.01D+00 4.78D-01 4.96D-01 8.33D-01 CP: 9.00D-01 6.34D-01 E= -2856.95546992283 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 5.00D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.95546992283 IErMin= 8 ErrMin= 5.00D-08 ErrMax= 5.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-12 BMatP= 4.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-04-0.437D-02-0.388D-02-0.386D-02 0.158D-01 0.187D+00 Coeff-Com: 0.319D+00 0.490D+00 Coeff: 0.523D-04-0.437D-02-0.388D-02-0.386D-02 0.158D-01 0.187D+00 Coeff: 0.319D+00 0.490D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.83D-09 MaxDP=3.37D-07 DE=-4.55D-11 OVMax= 5.30D-07 SCF Done: E(RB3LYP) = -2856.95546992 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0087 KE= 2.832344464459D+03 PE=-2.225459826630D+04 EE= 8.783525303611D+03 Leave Link 502 at Thu Mar 27 11:10:38 2014, MaxMem= 1048576000 cpu: 1639.0 (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 Thu Mar 27 11:10:39 2014, MaxMem= 1048576000 cpu: 4.5 (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 Thu Mar 27 11:10:39 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 Thu Mar 27 11:11:34 2014, MaxMem= 1048576000 cpu: 438.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-9.57662209D-01 5.93272289D-01-5.55798632D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000830596 0.000031416 -0.000985718 2 6 0.000436530 0.000784488 0.002868619 3 6 0.000503981 0.000685721 0.000197689 4 6 -0.001011681 -0.000080129 -0.000340570 5 6 0.000987220 -0.000747439 -0.000510425 6 1 -0.001951533 -0.001393780 -0.000548181 7 1 0.001353322 0.000695973 0.000743037 8 1 -0.000397212 0.000106752 0.001162195 9 1 -0.000248664 -0.001500737 -0.003034058 10 8 0.001319132 0.000273011 0.000510991 11 8 0.000360333 -0.000874832 -0.000441833 12 8 0.000211304 0.000600438 -0.000787517 13 1 0.000216656 -0.000219053 0.000718869 14 8 0.000150073 0.000027469 -0.000299414 15 1 -0.000159591 0.000302144 0.000096319 16 6 -0.001464666 -0.004769364 0.001227460 17 8 -0.001484649 0.000210277 -0.000074173 18 8 0.000612717 0.003757486 0.000514840 19 6 0.000387055 0.001357316 -0.000422105 20 1 0.000858164 -0.000096169 -0.001044181 21 1 -0.001874925 0.000728988 -0.000768910 22 1 -0.000302083 -0.001030226 0.000817319 23 6 -0.000909614 0.000277172 0.002836208 24 6 0.000400816 0.001391834 0.001089264 25 6 -0.001148504 -0.001501099 -0.002830894 26 6 0.000777104 -0.001836167 0.000160314 27 6 0.001614416 -0.000633610 0.000925255 28 1 0.000436111 0.000933162 -0.001390125 29 1 0.000404807 0.001248778 0.002342120 30 1 -0.000430165 0.001861721 -0.000740788 31 1 -0.001776401 0.000685456 -0.001372087 32 1 -0.001496268 -0.000882537 0.002094803 33 8 0.001057939 -0.002560252 -0.000888004 34 8 -0.000161064 -0.002264746 -0.003793170 35 8 -0.000493835 0.000483607 -0.000093368 36 1 -0.000819489 0.000470433 0.000099891 37 8 -0.000369838 0.001905681 -0.000751193 38 1 0.000949095 -0.000657852 0.000090887 39 6 0.002272480 0.003093613 0.001679452 40 8 0.002113036 -0.001132513 0.000211021 41 8 -0.002881934 -0.001074775 -0.000900413 42 6 -0.002498339 -0.000335709 0.001926418 43 6 -0.000963179 0.001860566 -0.001698863 44 6 -0.000933723 -0.001449678 0.000358249 45 6 0.001523546 -0.002509905 0.001601850 46 6 0.000965165 -0.000267449 0.002312106 47 1 0.001387592 0.000095796 -0.001438610 48 1 0.001262056 0.001218304 0.000976914 49 1 0.000065751 0.002413808 -0.000807091 50 1 -0.000734578 0.000129563 -0.001919516 51 1 -0.000515335 0.000563334 0.002404258 52 8 0.001390686 0.000583247 0.000276084 53 8 -0.001117714 -0.004217142 -0.001366653 54 8 0.000289499 -0.001228499 0.000600301 55 1 0.000203918 0.000861081 -0.000404320 56 8 -0.001725725 0.000946816 -0.001060165 57 1 0.001721261 0.000060281 0.000608776 58 6 0.004122884 0.001228768 -0.000157560 59 8 -0.000147369 -0.001711578 0.001530254 60 8 -0.003448816 0.000274808 -0.001414814 61 6 0.000120668 0.001642194 -0.000156024 62 1 0.001097746 -0.000957494 0.001537628 63 1 0.000500634 -0.000295240 -0.001578560 64 1 -0.001693580 0.000039322 0.000257918 65 6 -0.002390754 0.000374820 -0.001543262 66 6 -0.000402703 -0.000789959 0.002442634 67 6 0.000177312 -0.000891547 0.000158953 68 6 0.000276756 0.001018631 -0.001133738 69 6 0.001160502 0.002523934 -0.001897552 70 1 0.001467952 -0.000605997 0.002115306 71 1 -0.001205722 0.000005647 -0.000858694 72 1 0.001467035 -0.001277695 0.001779088 73 1 -0.000296703 -0.000012888 0.001866320 74 1 -0.001099560 0.001952732 -0.001047577 75 8 0.001281369 -0.001213797 -0.000531137 76 8 -0.000518665 -0.001552885 -0.000264838 77 1 0.001330060 0.000699438 -0.000055457 78 8 0.000640237 0.000408024 0.000255378 79 1 -0.000157843 0.000336181 -0.000503479 80 8 -0.001194211 0.000328662 -0.001248014 81 1 0.000438602 0.000216935 -0.000175416 82 6 -0.001150596 -0.002845574 0.003098436 83 8 0.000802450 0.001359781 -0.000673467 84 8 0.000088600 0.002168339 -0.002494930 85 1 -0.000701021 0.000235617 -0.000158213 86 6 0.000002199 -0.000867147 -0.000172241 87 1 -0.001595032 0.000299609 -0.000179923 88 1 0.001016132 0.000047907 -0.001323075 89 1 0.000819788 0.000478385 0.001786893 ------------------------------------------------------------------- Cartesian Forces: Max 0.004769364 RMS 0.001345450 Leave Link 716 at Thu Mar 27 11:11:34 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 0.005971698 RMS 0.001006006 Search for a local minimum. Step number 7 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10060D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 7 DE= -1.84D-03 DEPred=-2.19D-03 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 3.93D-01 DXNew= 7.1352D-01 1.1777D+00 Trust test= 8.38D-01 RLast= 3.93D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00309 0.00316 0.00473 0.00487 Eigenvalues --- 0.00534 0.00536 0.00591 0.00671 0.00726 Eigenvalues --- 0.00781 0.00942 0.00986 0.01003 0.01028 Eigenvalues --- 0.01085 0.01134 0.01280 0.01299 0.01321 Eigenvalues --- 0.01355 0.01363 0.01391 0.01417 0.01438 Eigenvalues --- 0.01455 0.01468 0.01483 0.01525 0.01539 Eigenvalues --- 0.01543 0.01569 0.01572 0.01609 0.01662 Eigenvalues --- 0.01760 0.01832 0.02025 0.02154 0.02185 Eigenvalues --- 0.02200 0.02306 0.02335 0.03041 0.03077 Eigenvalues --- 0.03125 0.03141 0.03276 0.03530 0.03709 Eigenvalues --- 0.03912 0.04261 0.04365 0.04487 0.04541 Eigenvalues --- 0.04585 0.04674 0.04708 0.04790 0.04805 Eigenvalues --- 0.04864 0.04910 0.04988 0.05011 0.05088 Eigenvalues --- 0.05164 0.05177 0.05245 0.05327 0.05423 Eigenvalues --- 0.05536 0.05673 0.05832 0.05900 0.05941 Eigenvalues --- 0.06177 0.06388 0.06501 0.06613 0.06723 Eigenvalues --- 0.06807 0.06829 0.06875 0.06896 0.07047 Eigenvalues --- 0.07100 0.07133 0.07152 0.07390 0.07628 Eigenvalues --- 0.07746 0.08047 0.08143 0.08842 0.09291 Eigenvalues --- 0.09331 0.09637 0.09771 0.10075 0.10256 Eigenvalues --- 0.10258 0.10712 0.10734 0.10738 0.10875 Eigenvalues --- 0.11136 0.11301 0.11757 0.12456 0.12601 Eigenvalues --- 0.13823 0.15226 0.15432 0.15723 0.15847 Eigenvalues --- 0.15889 0.15961 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 0.16021 0.16090 0.16118 0.16299 Eigenvalues --- 0.16563 0.16953 0.17072 0.17652 0.17855 Eigenvalues --- 0.18765 0.18827 0.19129 0.19356 0.19624 Eigenvalues --- 0.19836 0.20072 0.20155 0.20330 0.20603 Eigenvalues --- 0.20745 0.21532 0.22839 0.23421 0.23903 Eigenvalues --- 0.24912 0.24958 0.24986 0.24994 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25244 0.25402 0.25797 0.25989 0.26089 Eigenvalues --- 0.26522 0.26909 0.27128 0.27442 0.27648 Eigenvalues --- 0.27718 0.27776 0.27855 0.28138 0.28238 Eigenvalues --- 0.28319 0.30245 0.30389 0.30420 0.30462 Eigenvalues --- 0.30512 0.30557 0.30602 0.30618 0.30670 Eigenvalues --- 0.30707 0.30776 0.30853 0.30917 0.30930 Eigenvalues --- 0.30998 0.31058 0.31067 0.31255 0.31310 Eigenvalues --- 0.31359 0.31541 0.31680 0.31770 0.31803 Eigenvalues --- 0.31875 0.31923 0.31930 0.31945 0.31956 Eigenvalues --- 0.32630 0.32890 0.33523 0.34404 0.34925 Eigenvalues --- 0.37027 0.38030 0.38546 0.39041 0.40559 Eigenvalues --- 0.40775 0.40980 0.41076 0.41157 0.41223 Eigenvalues --- 0.41292 0.41419 0.41821 0.42322 0.42742 Eigenvalues --- 0.42793 0.43058 0.43591 0.43640 0.43748 Eigenvalues --- 0.43763 0.43909 0.44166 0.44610 0.45799 Eigenvalues --- 0.47402 0.49952 0.51774 0.52155 0.52682 Eigenvalues --- 0.53123 0.53210 0.53543 0.53737 0.53775 Eigenvalues --- 0.53802 0.53873 0.54076 0.54132 0.54394 Eigenvalues --- 0.54916 0.55531 0.88773 0.90085 0.90325 Eigenvalues --- 0.90703 RFO step: Lambda=-3.71411521D-03 EMin= 3.03355765D-03 Quartic linear search produced a step of -0.05004. Iteration 1 RMS(Cart)= 0.13958764 RMS(Int)= 0.00241604 Iteration 2 RMS(Cart)= 0.00775233 RMS(Int)= 0.00007693 Iteration 3 RMS(Cart)= 0.00001522 RMS(Int)= 0.00007679 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007679 ITry= 1 IFail=0 DXMaxC= 6.65D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52891 -0.00074 -0.00005 -0.00056 -0.00059 2.52832 R2 2.61740 -0.00075 -0.00007 -0.00083 -0.00091 2.61648 R3 2.84939 -0.00228 0.00006 -0.00538 -0.00532 2.84407 R4 2.88858 0.00019 0.00018 -0.00260 -0.00245 2.88614 R5 2.07157 -0.00337 -0.00053 -0.00212 -0.00265 2.06891 R6 2.70606 -0.00078 -0.00010 0.00018 0.00004 2.70610 R7 2.68139 -0.00103 -0.00006 -0.00131 -0.00137 2.68002 R8 2.90026 -0.00027 -0.00016 0.00197 0.00183 2.90209 R9 2.07582 -0.00245 -0.00040 -0.00154 -0.00194 2.07388 R10 2.67898 -0.00007 0.00008 -0.00100 -0.00091 2.67807 R11 2.82954 0.00050 0.00007 0.00104 0.00115 2.83068 R12 2.09390 -0.00165 -0.00030 -0.00079 -0.00109 2.09282 R13 2.68021 0.00036 0.00009 -0.00081 -0.00072 2.67949 R14 2.05169 -0.00121 -0.00021 -0.00043 -0.00063 2.05106 R15 2.71443 -0.00076 -0.00027 0.00328 0.00301 2.71744 R16 1.83755 -0.00006 0.00000 0.00013 0.00013 1.83768 R17 1.83723 0.00034 0.00004 0.00012 0.00017 1.83739 R18 2.55152 -0.00284 -0.00014 -0.00343 -0.00357 2.54795 R19 2.29000 -0.00307 -0.00033 0.00139 0.00106 2.29106 R20 2.71563 -0.00039 -0.00009 0.00116 0.00107 2.71671 R21 2.06631 -0.00135 -0.00031 0.00041 0.00010 2.06641 R22 2.06747 -0.00214 -0.00032 -0.00168 -0.00200 2.06547 R23 2.07235 -0.00130 -0.00024 -0.00050 -0.00073 2.07162 R24 2.89496 0.00092 -0.00002 0.00346 0.00342 2.89838 R25 2.08998 -0.00171 -0.00029 -0.00127 -0.00156 2.08842 R26 2.69490 0.00072 0.00020 -0.00201 -0.00182 2.69308 R27 2.90927 0.00153 0.00035 -0.00035 0.00000 2.90927 R28 2.89439 -0.00199 0.00009 -0.00761 -0.00751 2.88688 R29 2.07696 -0.00265 -0.00044 -0.00165 -0.00209 2.07487 R30 2.72243 0.00007 -0.00013 0.00241 0.00229 2.72473 R31 2.63129 -0.00110 0.00008 -0.00491 -0.00483 2.62646 R32 2.94426 -0.00028 -0.00030 0.00425 0.00396 2.94822 R33 2.07027 -0.00268 -0.00047 -0.00125 -0.00172 2.06854 R34 2.68630 0.00021 0.00011 -0.00095 -0.00084 2.68546 R35 2.96096 -0.00066 -0.00010 0.00041 0.00031 2.96127 R36 2.08763 -0.00196 -0.00038 -0.00031 -0.00069 2.08694 R37 2.66308 0.00068 0.00014 -0.00131 -0.00117 2.66192 R38 2.07248 -0.00234 -0.00037 -0.00177 -0.00214 2.07034 R39 2.71266 -0.00093 0.00000 -0.00218 -0.00218 2.71048 R40 1.83311 0.00032 0.00002 0.00037 0.00039 1.83349 R41 1.83194 0.00075 0.00005 0.00048 0.00053 1.83247 R42 2.51928 -0.00163 -0.00025 0.00078 0.00053 2.51981 R43 2.29286 -0.00307 -0.00032 0.00105 0.00073 2.29359 R44 1.86114 0.00056 0.00000 0.00135 0.00135 1.86249 R45 2.90408 0.00064 0.00010 -0.00088 -0.00078 2.90330 R46 2.08064 -0.00199 -0.00037 -0.00096 -0.00134 2.07930 R47 2.70909 0.00037 0.00001 0.00064 0.00066 2.70975 R48 2.87803 0.00043 0.00026 -0.00210 -0.00184 2.87619 R49 2.92539 0.00084 -0.00011 0.00512 0.00501 2.93040 R50 2.07612 -0.00244 -0.00038 -0.00159 -0.00198 2.07415 R51 2.69335 0.00117 -0.00016 0.00597 0.00581 2.69916 R52 2.64916 -0.00116 -0.00002 -0.00285 -0.00288 2.64628 R53 2.90630 -0.00064 -0.00004 -0.00218 -0.00222 2.90408 R54 2.08320 -0.00190 -0.00037 -0.00025 -0.00061 2.08259 R55 2.67600 0.00001 -0.00003 0.00083 0.00079 2.67679 R56 2.97155 -0.00215 -0.00004 -0.00523 -0.00527 2.96628 R57 2.06940 -0.00238 -0.00059 0.00152 0.00094 2.07034 R58 2.68103 0.00025 0.00014 -0.00152 -0.00138 2.67965 R59 2.06306 -0.00203 -0.00038 -0.00053 -0.00091 2.06215 R60 2.70569 0.00074 -0.00012 0.00347 0.00335 2.70904 R61 1.84479 -0.00011 0.00000 0.00009 0.00009 1.84488 R62 1.83440 0.00026 0.00004 -0.00002 0.00002 1.83441 R63 2.53307 -0.00182 -0.00010 -0.00245 -0.00255 2.53051 R64 2.29710 -0.00329 -0.00030 0.00104 0.00074 2.29784 R65 2.72451 0.00041 0.00000 0.00147 0.00147 2.72598 R66 2.06437 -0.00209 -0.00031 -0.00173 -0.00204 2.06233 R67 2.06921 -0.00167 -0.00024 -0.00149 -0.00173 2.06748 R68 2.06910 -0.00171 -0.00024 -0.00155 -0.00179 2.06730 R69 2.93358 0.00025 -0.00014 0.00248 0.00233 2.93592 R70 2.07446 -0.00261 -0.00050 -0.00062 -0.00112 2.07334 R71 2.67938 -0.00090 0.00018 -0.00331 -0.00313 2.67625 R72 2.90291 -0.00060 -0.00003 -0.00008 -0.00011 2.90280 R73 2.92712 0.00071 0.00018 -0.00015 0.00004 2.92716 R74 2.07122 -0.00247 -0.00043 -0.00120 -0.00163 2.06959 R75 2.73332 0.00010 -0.00006 0.00370 0.00364 2.73695 R76 2.60408 -0.00106 -0.00008 -0.00139 -0.00146 2.60261 R77 2.91535 -0.00010 -0.00007 -0.00157 -0.00163 2.91372 R78 2.08231 -0.00147 -0.00031 -0.00004 -0.00035 2.08196 R79 2.69025 0.00049 0.00003 0.00091 0.00094 2.69119 R80 2.89579 -0.00027 -0.00013 -0.00063 -0.00077 2.89503 R81 2.07839 -0.00255 -0.00045 -0.00107 -0.00152 2.07688 R82 2.67438 0.00009 0.00015 -0.00174 -0.00159 2.67279 R83 2.07942 -0.00183 -0.00033 -0.00050 -0.00083 2.07858 R84 1.84026 0.00033 0.00005 -0.00008 -0.00002 1.84024 R85 1.83352 0.00038 0.00004 0.00018 0.00022 1.83374 R86 1.84735 0.00017 0.00003 0.00010 0.00013 1.84748 R87 2.54251 -0.00075 -0.00014 -0.00016 -0.00029 2.54222 R88 2.29856 -0.00294 -0.00025 0.00043 0.00018 2.29875 R89 2.72348 0.00005 0.00000 0.00074 0.00074 2.72422 R90 2.07041 -0.00160 -0.00024 -0.00125 -0.00150 2.06891 R91 2.06881 -0.00166 -0.00024 -0.00141 -0.00166 2.06715 R92 2.06475 -0.00198 -0.00030 -0.00152 -0.00183 2.06292 A1 2.17510 0.00083 -0.00011 0.00442 0.00421 2.17931 A2 2.12213 0.00123 -0.00010 0.00536 0.00530 2.12743 A3 1.98498 -0.00205 0.00019 -0.00939 -0.00916 1.97582 A4 1.96264 0.00026 0.00019 0.00229 0.00253 1.96517 A5 1.95806 0.00045 0.00037 -0.00652 -0.00628 1.95179 A6 1.84959 0.00023 0.00004 -0.00148 -0.00143 1.84816 A7 1.83084 -0.00020 -0.00008 0.00127 0.00123 1.83207 A8 1.92672 0.00034 0.00013 0.00124 0.00136 1.92807 A9 1.93803 -0.00110 -0.00067 0.00340 0.00275 1.94079 A10 1.92998 -0.00010 0.00013 -0.00118 -0.00115 1.92884 A11 1.89550 -0.00017 0.00018 -0.00372 -0.00353 1.89197 A12 1.94788 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0.02157 0.02055 1.15325 D86 -3.03566 -0.00034 -0.00182 0.03188 0.02999 -3.00567 D87 -0.99346 0.00015 -0.00243 0.04416 0.04175 -0.95172 D88 0.44707 -0.00030 -0.00037 0.00784 0.00747 0.45453 D89 2.49248 -0.00032 -0.00048 0.00922 0.00875 2.50123 D90 -1.72370 0.00029 -0.00015 0.01240 0.01226 -1.71144 D91 2.52608 -0.00023 -0.00039 0.00960 0.00920 2.53528 D92 -1.71169 -0.00025 -0.00049 0.01098 0.01048 -1.70121 D93 0.35531 0.00036 -0.00016 0.01416 0.01399 0.36930 D94 -1.72654 0.00049 -0.00029 0.01470 0.01441 -1.71212 D95 0.31888 0.00047 -0.00039 0.01608 0.01569 0.33458 D96 2.38588 0.00108 -0.00006 0.01926 0.01920 2.40509 D97 -0.91432 0.00051 -0.00175 0.04908 0.04736 -0.86697 D98 1.21574 0.00031 -0.00194 0.04730 0.04535 1.26109 D99 -3.01593 0.00071 -0.00207 0.05407 0.05199 -2.96394 D100 -1.57307 -0.00037 0.00022 -0.00133 -0.00110 -1.57417 D101 0.54137 0.00040 0.00044 -0.00436 -0.00390 0.53747 D102 2.61535 0.00035 0.00060 -0.00124 -0.00063 2.61472 D103 2.67699 -0.00034 0.00038 -0.00329 -0.00291 2.67408 D104 -1.49175 0.00044 0.00061 -0.00632 -0.00571 -1.49746 D105 0.58223 0.00038 0.00076 -0.00321 -0.00244 0.57979 D106 0.53541 -0.00050 0.00023 -0.00722 -0.00699 0.52842 D107 2.64985 0.00027 0.00046 -0.01026 -0.00979 2.64006 D108 -1.55935 0.00022 0.00061 -0.00714 -0.00653 -1.56588 D109 2.83224 0.00047 -0.00169 0.04456 0.04287 2.87511 D110 0.65833 0.00038 -0.00163 0.04971 0.04808 0.70641 D111 -1.44412 0.00062 -0.00160 0.04693 0.04533 -1.39880 D112 2.43949 0.00119 0.00084 0.01177 0.01262 2.45212 D113 -1.77533 0.00170 0.00046 0.01689 0.01732 -1.75801 D114 0.37523 0.00023 0.00076 0.00361 0.00439 0.37962 D115 -0.03299 -0.00006 -0.00199 0.02540 0.02341 -0.00958 D116 3.12492 0.00021 -0.00101 0.03101 0.03000 -3.12827 D117 -2.85684 -0.00120 -0.00115 -0.00748 -0.00863 -2.86547 D118 1.34888 0.00009 -0.00102 -0.00073 -0.00175 1.34714 D119 -0.77919 0.00014 -0.00071 -0.00451 -0.00521 -0.78440 D120 1.34909 -0.00121 -0.00117 -0.00397 -0.00513 1.34396 D121 -0.72838 0.00008 -0.00104 0.00279 0.00175 -0.72662 D122 -2.85645 0.00013 -0.00073 -0.00099 -0.00171 -2.85816 D123 -0.80168 -0.00116 -0.00159 -0.00102 -0.00261 -0.80429 D124 -2.87915 0.00013 -0.00145 0.00573 0.00428 -2.87487 D125 1.27597 0.00018 -0.00114 0.00195 0.00081 1.27678 D126 1.28832 -0.00046 0.00014 -0.00069 -0.00055 1.28777 D127 -0.77118 -0.00012 0.00009 0.00342 0.00351 -0.76767 D128 -2.81438 0.00036 0.00056 -0.00363 -0.00307 -2.81745 D129 2.45865 0.00046 0.00040 0.01720 0.01762 2.47627 D130 -0.73295 -0.00091 -0.00107 -0.03260 -0.03369 -0.76664 D131 -1.75511 0.00056 0.00024 0.01949 0.01974 -1.73537 D132 1.33648 -0.00081 -0.00124 -0.03031 -0.03157 1.30491 D133 0.32060 0.00050 0.00003 0.02253 0.02257 0.34317 D134 -2.87099 -0.00087 -0.00145 -0.02728 -0.02874 -2.89973 D135 1.51726 0.00002 -0.00072 -0.00473 -0.00546 1.51181 D136 -0.53955 0.00042 -0.00041 -0.00341 -0.00382 -0.54337 D137 -2.67383 0.00021 -0.00047 -0.00614 -0.00662 -2.68045 D138 -0.52507 -0.00001 -0.00102 -0.00285 -0.00388 -0.52894 D139 -2.58188 0.00039 -0.00072 -0.00152 -0.00224 -2.58412 D140 1.56703 0.00018 -0.00078 -0.00426 -0.00504 1.56199 D141 -2.64322 -0.00093 -0.00114 -0.00973 -0.01087 -2.65409 D142 1.58315 -0.00052 -0.00083 -0.00841 -0.00923 1.57392 D143 -0.55112 -0.00074 -0.00089 -0.01114 -0.01203 -0.56316 D144 -0.59393 0.00006 0.00104 -0.00237 -0.00133 -0.59526 D145 -2.70514 0.00017 0.00093 -0.00012 0.00082 -2.70432 D146 1.48756 0.00011 0.00136 -0.00611 -0.00476 1.48280 D147 -2.57633 0.00121 0.00395 0.00433 0.00826 -2.56807 D148 -0.45231 0.00070 0.00382 -0.00151 0.00230 -0.45001 D149 1.56715 0.00151 0.00386 0.00533 0.00921 1.57636 D150 0.99026 0.00020 0.00017 0.00627 0.00643 0.99670 D151 3.08311 0.00004 0.00022 0.00480 0.00501 3.08812 D152 -1.17846 0.00069 0.00020 0.01472 0.01491 -1.16356 D153 3.04057 -0.00004 -0.00011 0.00700 0.00689 3.04746 D154 -1.14977 -0.00020 -0.00005 0.00553 0.00547 -1.14430 D155 0.87184 0.00045 -0.00007 0.01545 0.01537 0.88721 D156 -1.14673 -0.00020 0.00002 0.00479 0.00481 -1.14192 D157 0.94611 -0.00036 0.00007 0.00332 0.00339 0.94950 D158 2.96772 0.00029 0.00006 0.01323 0.01328 2.98101 D159 1.02231 -0.00065 0.00204 -0.05566 -0.05361 0.96870 D160 -3.14088 -0.00016 0.00221 -0.05688 -0.05468 3.08762 D161 -1.07698 -0.00070 0.00214 -0.05989 -0.05775 -1.13473 D162 -2.38091 -0.00103 0.00098 -0.01204 -0.01104 -2.39196 D163 -0.34919 -0.00001 0.00085 -0.00660 -0.00575 -0.35494 D164 1.75905 0.00003 0.00044 0.00169 0.00211 1.76116 D165 1.82061 -0.00084 0.00104 -0.01420 -0.01314 1.80747 D166 -2.43085 0.00018 0.00091 -0.00875 -0.00785 -2.43870 D167 -0.32261 0.00022 0.00050 -0.00046 0.00001 -0.32259 D168 -0.23403 -0.00080 0.00126 -0.02204 -0.02076 -0.25479 D169 1.79769 0.00021 0.00113 -0.01660 -0.01547 1.78222 D170 -2.37725 0.00025 0.00072 -0.00831 -0.00761 -2.38486 D171 1.63847 0.00101 -0.00376 0.09976 0.09601 1.73448 D172 -0.52312 0.00091 -0.00385 0.10961 0.10576 -0.41736 D173 -2.60550 0.00125 -0.00377 0.10750 0.10373 -2.50177 D174 2.52064 0.00092 -0.00335 0.11080 0.10754 2.62819 D175 -1.69780 0.00120 -0.00324 0.10352 0.10019 -1.59761 D176 0.42165 0.00190 -0.00369 0.12249 0.11879 0.54044 D177 3.09394 -0.00062 -0.00064 -0.02538 -0.02594 3.06800 D178 0.00261 0.00072 0.00087 0.02448 0.02527 0.02788 D179 -3.13016 0.00003 -0.00012 0.00458 0.00445 -3.12570 D180 -1.04120 0.00014 -0.00006 0.00449 0.00443 -1.03678 D181 1.06798 0.00000 -0.00019 0.00527 0.00508 1.07306 D182 -2.66200 0.00125 -0.00022 0.01397 0.01377 -2.64824 D183 1.53290 -0.00031 0.00008 0.00198 0.00204 1.53494 D184 -0.56620 0.00007 0.00000 0.00260 0.00261 -0.56360 D185 1.59168 0.00106 -0.00039 0.00729 0.00693 1.59861 D186 -0.49660 -0.00049 -0.00010 -0.00469 -0.00479 -0.50139 D187 -2.59570 -0.00011 -0.00017 -0.00408 -0.00423 -2.59993 D188 -0.59891 0.00116 0.00016 0.00900 0.00918 -0.58973 D189 -2.68719 -0.00040 0.00046 -0.00299 -0.00254 -2.68974 D190 1.49689 -0.00001 0.00038 -0.00238 -0.00198 1.49491 D191 -0.62137 0.00028 0.00001 -0.00089 -0.00087 -0.62224 D192 -2.67350 -0.00005 -0.00019 -0.00460 -0.00478 -2.67828 D193 1.57331 -0.00054 -0.00037 -0.00784 -0.00821 1.56510 D194 -1.78953 0.00065 -0.00171 0.06984 0.06809 -1.72145 D195 1.35962 -0.00035 -0.00262 0.01243 0.00982 1.36944 D196 0.27060 0.00056 -0.00133 0.06543 0.06408 0.33468 D197 -2.86343 -0.00043 -0.00224 0.00802 0.00581 -2.85761 D198 2.28004 0.00094 -0.00116 0.07246 0.07129 2.35133 D199 -0.85399 -0.00006 -0.00207 0.01505 0.01302 -0.84097 D200 1.61213 -0.00021 0.00005 0.00524 0.00528 1.61741 D201 -0.48669 -0.00005 0.00039 -0.00091 -0.00051 -0.48721 D202 -2.56390 -0.00017 -0.00001 0.00295 0.00295 -2.56095 D203 -0.47506 0.00015 0.00002 0.01088 0.01090 -0.46416 D204 -2.57388 0.00031 0.00037 0.00473 0.00510 -2.56878 D205 1.63210 0.00019 -0.00003 0.00859 0.00856 1.64066 D206 -2.57112 -0.00033 -0.00025 0.00929 0.00904 -2.56208 D207 1.61325 -0.00017 0.00010 0.00314 0.00324 1.61648 D208 -0.46396 -0.00029 -0.00030 0.00700 0.00670 -0.45726 D209 1.15128 -0.00047 0.00005 -0.00176 -0.00173 1.14955 D210 -0.95858 -0.00028 -0.00014 0.00369 0.00354 -0.95504 D211 -2.99320 -0.00035 0.00020 -0.00282 -0.00263 -2.99584 D212 0.71062 -0.00086 0.00368 -0.09006 -0.08637 0.62425 D213 2.84235 -0.00081 0.00367 -0.08995 -0.08628 2.75607 D214 -1.39426 -0.00072 0.00348 -0.08799 -0.08450 -1.47876 D215 -0.58408 0.00042 0.00004 -0.01776 -0.01772 -0.60180 D216 1.45412 0.00001 0.00014 -0.03289 -0.03274 1.42138 D217 -2.81864 -0.00026 0.00018 -0.03892 -0.03873 -2.85738 D218 1.50895 0.00041 -0.00013 -0.01213 -0.01226 1.49669 D219 -2.73604 0.00000 -0.00003 -0.02726 -0.02728 -2.76332 D220 -0.72562 -0.00028 0.00001 -0.03329 -0.03328 -0.75889 D221 -2.66640 0.00000 -0.00005 -0.01555 -0.01560 -2.68200 D222 -0.62820 -0.00041 0.00005 -0.03067 -0.03062 -0.65882 D223 1.38222 -0.00068 0.00010 -0.03671 -0.03661 1.34561 D224 -3.02753 0.00006 -0.00069 0.02568 0.02499 -3.00253 D225 -0.90197 0.00068 -0.00077 0.02320 0.02243 -0.87954 D226 1.19567 0.00003 -0.00098 0.02480 0.02382 1.21949 D227 -0.98510 0.00107 0.00024 0.02632 0.02663 -0.95847 D228 1.08946 -0.00024 0.00015 0.01462 0.01475 1.10422 D229 -3.09813 -0.00003 0.00052 0.01028 0.01076 -3.08737 D230 -3.01703 0.00132 0.00045 0.03792 0.03841 -2.97862 D231 -0.94247 0.00001 0.00036 0.02622 0.02654 -0.91593 D232 1.15313 0.00022 0.00073 0.02187 0.02254 1.17567 D233 1.22467 0.00184 0.00045 0.04409 0.04462 1.26929 D234 -2.98395 0.00053 0.00036 0.03239 0.03274 -2.95121 D235 -0.88836 0.00074 0.00073 0.02804 0.02875 -0.85961 D236 1.23215 0.00007 0.00188 -0.02287 -0.02094 1.21121 D237 -0.96638 -0.00022 0.00189 -0.03648 -0.03464 -1.00102 D238 -3.02669 0.00013 0.00176 -0.02785 -0.02609 -3.05279 D239 -3.13847 -0.00057 -0.00037 -0.03226 -0.03270 3.11202 D240 -0.00421 0.00038 0.00052 0.02341 0.02400 0.01979 D241 -1.08604 0.00014 -0.00004 0.00386 0.00381 -1.08222 D242 1.02156 -0.00002 -0.00015 0.00417 0.00402 1.02558 D243 3.11066 0.00001 -0.00011 0.00391 0.00380 3.11446 Item Value Threshold Converged? Maximum Force 0.005972 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.664663 0.001800 NO RMS Displacement 0.141718 0.001200 NO Predicted change in Energy=-2.278030D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:11:34 2014, MaxMem= 1048576000 cpu: 3.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.106992 -0.586301 -0.695248 2 6 0 5.591964 0.613163 0.744260 3 6 0 5.774100 1.782680 -0.220952 4 6 0 5.815273 1.281509 -1.672007 5 6 0 6.774770 0.135541 -1.771642 6 1 0 6.734689 2.266163 -0.002062 7 1 0 4.804454 0.924395 -1.949864 8 1 0 7.189308 -0.126545 -2.739890 9 1 0 5.658659 0.919223 1.793315 10 8 0 6.614899 -0.375684 0.581683 11 8 0 4.309747 0.075308 0.465076 12 8 0 4.777222 2.773811 -0.041321 13 1 0 3.922770 2.310863 -0.005728 14 8 0 6.225770 2.319424 -2.546498 15 1 0 5.642522 3.073050 -2.353503 16 6 0 8.039360 -1.764340 -0.784671 17 8 0 9.013049 -1.896954 0.138531 18 8 0 7.950665 -2.564514 -1.691153 19 6 0 9.342753 -0.845018 1.061286 20 1 0 8.635056 -0.818480 1.894473 21 1 0 10.344279 -1.086453 1.426396 22 1 0 9.362695 0.129818 0.560219 23 6 0 2.679859 -0.473243 2.187375 24 6 0 1.444054 -0.670195 0.079818 25 6 0 1.866950 -2.138143 0.087649 26 6 0 3.378297 -2.202733 0.469320 27 6 0 3.845439 -0.977584 1.327453 28 1 0 2.465335 -1.244918 2.948851 29 1 0 1.749935 -2.570526 -0.911129 30 1 0 3.498525 -3.105408 1.094090 31 1 0 4.660556 -1.280144 1.994030 32 1 0 2.138121 -0.101152 -0.552641 33 8 0 1.493949 -0.205467 1.443823 34 8 0 0.178836 -0.355441 -0.401710 35 8 0 1.052435 -2.921344 0.949416 36 1 0 0.999465 -2.476905 1.810254 37 8 0 4.086231 -2.319692 -0.742859 38 1 0 5.026490 -2.126002 -0.606049 39 6 0 3.034204 0.809729 2.961033 40 8 0 2.140428 1.795991 2.880587 41 8 0 4.053576 0.888780 3.615046 42 6 0 -1.995867 0.334026 0.281314 43 6 0 -3.545234 -0.720877 -1.180954 44 6 0 -3.100087 -2.008587 -0.440469 45 6 0 -1.566491 -2.083443 -0.376062 46 6 0 -0.971785 -0.810461 0.323768 47 1 0 -2.755583 0.137188 1.052543 48 1 0 -3.460831 -2.871633 -1.023174 49 1 0 -1.287333 -2.973134 0.199099 50 1 0 -0.705312 -1.022845 1.360442 51 1 0 -3.589288 -0.880271 -2.266017 52 8 0 -2.616456 0.350907 -1.011264 53 8 0 -4.803327 -0.383400 -0.666855 54 8 0 -3.585723 -2.053900 0.889405 55 1 0 -4.556780 -1.957010 0.861804 56 8 0 -1.046641 -2.255139 -1.684127 57 1 0 -0.751685 -1.384261 -1.995399 58 6 0 -1.389198 1.694158 0.595191 59 8 0 -1.912212 2.669527 -0.158647 60 8 0 -0.603383 1.888393 1.502571 61 6 0 -1.465888 4.009784 0.133568 62 1 0 -2.011579 4.645609 -0.565696 63 1 0 -1.701990 4.270337 1.169589 64 1 0 -0.386548 4.091423 -0.024963 65 6 0 -7.187938 -0.165540 -1.004553 66 6 0 -6.761833 1.336926 0.841180 67 6 0 -5.799333 2.238609 0.028823 68 6 0 -5.683764 1.769975 -1.435555 69 6 0 -5.777413 0.242766 -1.511940 70 1 0 -7.870928 -0.145995 -1.862985 71 1 0 -4.804147 2.207764 0.500471 72 1 0 -6.557067 2.173155 -1.967223 73 1 0 -5.640082 -0.099493 -2.548215 74 1 0 -6.209989 0.532270 1.338592 75 8 0 -7.726490 0.743570 -0.061613 76 8 0 -7.444264 2.041205 1.808174 77 1 0 -7.625092 2.921381 1.432803 78 8 0 -6.314069 3.565666 0.074304 79 1 0 -5.781735 4.098368 -0.537641 80 8 0 -4.558476 2.330646 -2.083510 81 1 0 -3.746222 1.942128 -1.702603 82 6 0 -7.173567 -1.595050 -0.442512 83 8 0 -7.630301 -2.467483 -1.359049 84 8 0 -6.759649 -1.924866 0.652764 85 1 0 1.380194 1.530997 2.312075 86 6 0 -7.630314 -3.853695 -0.963296 87 1 0 -6.609243 -4.191524 -0.758564 88 1 0 -8.242266 -3.990654 -0.066997 89 1 0 -8.054168 -4.393737 -1.812063 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1276604 0.0235959 0.0221396 Leave Link 202 at Thu Mar 27 11:11:34 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7804.8064587519 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 11:11:34 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= 841 RedAO= T EigKep= 1.05D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 749 749 749 749 749 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:11:37 2014, MaxMem= 1048576000 cpu: 20.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:11:37 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.004325 0.002781 -0.000465 Rot= 0.999999 -0.001493 0.000346 0.000575 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= -2856.85677821753 Leave Link 401 at Thu Mar 27 11:11:43 2014, MaxMem= 1048576000 cpu: 43.8 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.88547358861 DIIS: error= 3.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.88547358861 IErMin= 1 ErrMin= 3.32D-03 ErrMax= 3.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-02 BMatP= 3.90D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.32D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.352 Goal= None Shift= 0.000 GapD= 1.352 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.97D-04 MaxDP=2.05D-02 OVMax= 3.14D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.97D-04 CP: 9.99D-01 E= -2856.95524729872 Delta-E= -0.069773710104 Rises=F Damp=F DIIS: error= 4.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95524729872 IErMin= 2 ErrMin= 4.01D-04 ErrMax= 4.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-04 BMatP= 3.90D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03 Coeff-Com: -0.490D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.488D-01 0.105D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.47D-05 MaxDP=5.95D-03 DE=-6.98D-02 OVMax= 1.15D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.04D-05 CP: 9.99D-01 1.07D+00 E= -2856.95500421858 Delta-E= 0.000243080140 Rises=F Damp=F DIIS: error= 6.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95524729872 IErMin= 2 ErrMin= 4.01D-04 ErrMax= 6.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-03 BMatP= 8.64D-04 IDIUse=3 WtCom= 2.89D-01 WtEn= 7.11D-01 Coeff-Com: -0.473D-01 0.644D+00 0.404D+00 Coeff-En: 0.000D+00 0.563D+00 0.437D+00 Coeff: -0.136D-01 0.586D+00 0.427D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.49D-05 MaxDP=4.37D-03 DE= 2.43D-04 OVMax= 1.08D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.22D-05 CP: 9.99D-01 1.08D+00 3.81D-01 E= -2856.95624796999 Delta-E= -0.001243751414 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95624796999 IErMin= 4 ErrMin= 2.24D-04 ErrMax= 2.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 8.64D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: -0.180D-01 0.206D+00 0.246D+00 0.566D+00 Coeff-En: 0.000D+00 0.000D+00 0.217D-01 0.978D+00 Coeff: -0.180D-01 0.206D+00 0.245D+00 0.567D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=1.81D-03 DE=-1.24D-03 OVMax= 3.24D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.97D-06 CP: 9.99D-01 1.09D+00 4.81D-01 6.97D-01 E= -2856.95632751047 Delta-E= -0.000079540481 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95632751047 IErMin= 5 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 1.15D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: -0.498D-02 0.432D-01 0.104D+00 0.376D+00 0.481D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.900D-01 0.910D+00 Coeff: -0.497D-02 0.431D-01 0.104D+00 0.376D+00 0.482D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.69D-06 MaxDP=5.43D-04 DE=-7.95D-05 OVMax= 8.06D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.95634637518 Delta-E= -0.000018864705 Rises=F Damp=F DIIS: error= 5.74D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95634637518 IErMin= 1 ErrMin= 5.74D-05 ErrMax= 5.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-06 BMatP= 7.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.69D-06 MaxDP=5.43D-04 DE=-1.89D-05 OVMax= 4.51D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -2856.95635137610 Delta-E= -0.000005000924 Rises=F Damp=F DIIS: error= 4.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95635137610 IErMin= 2 ErrMin= 4.12D-05 ErrMax= 4.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-06 BMatP= 7.84D-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= 0.208 Goal= None Shift= 0.000 RMSDP=3.57D-06 MaxDP=5.13D-04 DE=-5.00D-06 OVMax= 6.94D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.56D-06 CP: 1.00D+00 9.92D-01 E= -2856.95635069083 Delta-E= 0.000000685268 Rises=F Damp=F DIIS: error= 5.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95635137610 IErMin= 2 ErrMin= 4.12D-05 ErrMax= 5.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-06 BMatP= 2.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-02 0.535D+00 0.461D+00 Coeff: 0.430D-02 0.535D+00 0.461D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=3.14D-04 DE= 6.85D-07 OVMax= 4.20D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.02D-07 CP: 1.00D+00 1.01D+00 4.81D-01 E= -2856.95635347422 Delta-E= -0.000002783383 Rises=F Damp=F DIIS: error= 7.00D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95635347422 IErMin= 4 ErrMin= 7.00D-06 ErrMax= 7.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-08 BMatP= 2.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-02 0.319D+00 0.290D+00 0.397D+00 Coeff: -0.553D-02 0.319D+00 0.290D+00 0.397D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=2.67D-05 DE=-2.78D-06 OVMax= 3.84D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.01D+00 4.86D-01 4.76D-01 E= -2856.95635355113 Delta-E= -0.000000076914 Rises=F Damp=F DIIS: error= 6.26D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95635355113 IErMin= 5 ErrMin= 6.26D-07 ErrMax= 6.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 9.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-02 0.136D+00 0.125D+00 0.201D+00 0.541D+00 Coeff: -0.296D-02 0.136D+00 0.125D+00 0.201D+00 0.541D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.48D-08 MaxDP=4.52D-06 DE=-7.69D-08 OVMax= 6.96D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.27D-08 CP: 1.00D+00 1.01D+00 4.85D-01 4.89D-01 7.57D-01 E= -2856.95635355268 Delta-E= -0.000000001544 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95635355268 IErMin= 6 ErrMin= 2.68D-07 ErrMax= 2.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-10 BMatP= 1.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.938D-03 0.354D-01 0.329D-01 0.610D-01 0.297D+00 0.575D+00 Coeff: -0.938D-03 0.354D-01 0.329D-01 0.610D-01 0.297D+00 0.575D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=1.86D-06 DE=-1.54D-09 OVMax= 3.33D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 1.00D+00 1.01D+00 4.85D-01 4.92D-01 8.09D-01 CP: 7.75D-01 E= -2856.95635355309 Delta-E= -0.000000000418 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95635355309 IErMin= 7 ErrMin= 1.61D-07 ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-11 BMatP= 2.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-03 0.370D-02 0.358D-02 0.106D-01 0.113D+00 0.370D+00 Coeff-Com: 0.500D+00 Coeff: -0.194D-03 0.370D-02 0.358D-02 0.106D-01 0.113D+00 0.370D+00 Coeff: 0.500D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.97D-09 MaxDP=9.93D-07 DE=-4.18D-10 OVMax= 1.45D-06 SCF Done: E(RB3LYP) = -2856.95635355 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0087 KE= 2.832402354871D+03 PE=-2.230055288502D+04 EE= 8.806387717841D+03 Leave Link 502 at Thu Mar 27 11:14:53 2014, MaxMem= 1048576000 cpu: 1516.4 (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 Thu Mar 27 11:14:54 2014, MaxMem= 1048576000 cpu: 4.4 (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 Thu Mar 27 11:14:54 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 Thu Mar 27 11:15:50 2014, MaxMem= 1048576000 cpu: 445.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-8.44420273D-01 5.50315524D-01-5.57279256D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000677437 -0.001958331 -0.000143479 2 6 0.000066267 -0.000387600 0.001800720 3 6 0.000226820 0.000656403 -0.000234107 4 6 -0.000388442 0.000092572 0.000164000 5 6 0.000029071 -0.000708801 -0.000584665 6 1 -0.001508890 -0.000497553 -0.000485521 7 1 0.001359862 0.000455803 0.000788758 8 1 -0.000372827 0.000023728 0.000924117 9 1 -0.000085204 -0.001008176 -0.001675478 10 8 -0.002014103 0.001437839 0.000675487 11 8 -0.000591138 -0.000756321 0.000779501 12 8 -0.000013679 0.000520798 -0.000252472 13 1 0.000259910 -0.000161202 0.000338848 14 8 0.000171615 0.000172701 -0.000294919 15 1 -0.000095304 0.000307161 0.000034165 16 6 0.003359092 0.001182693 -0.005867269 17 8 -0.001302116 -0.001492717 0.001089133 18 8 -0.000732006 0.001500033 0.004297832 19 6 0.000698565 0.000926190 0.001311092 20 1 0.001372221 -0.000144710 -0.001101741 21 1 -0.001171754 0.000097525 -0.000863714 22 1 0.000004606 -0.001132259 0.000687339 23 6 0.000508864 0.000899822 0.002620947 24 6 0.001401274 -0.000283097 0.001377455 25 6 0.001845008 -0.001377191 -0.002826884 26 6 -0.000101984 -0.002901624 0.000866163 27 6 0.000906957 -0.000280515 -0.000078887 28 1 0.000836088 0.000878115 -0.001306501 29 1 0.000696664 0.000887334 0.001880130 30 1 -0.000354800 0.001683513 -0.000561782 31 1 -0.001361734 0.000737824 -0.000839759 32 1 -0.001638465 -0.000499497 0.001663505 33 8 0.000590732 -0.000742408 -0.002431387 34 8 -0.000105386 0.001872666 -0.001493356 35 8 0.002678845 -0.000960106 0.001197888 36 1 -0.000059214 0.000208410 0.000057675 37 8 -0.000792055 0.001390256 -0.001296519 38 1 0.000148104 -0.000873267 0.000370349 39 6 0.002290156 0.001464617 0.003310519 40 8 0.001332872 0.000159862 0.000012793 41 8 -0.003204094 -0.000315106 -0.003002300 42 6 -0.000389108 -0.001629455 -0.000803474 43 6 0.001116640 -0.000163324 -0.001217911 44 6 -0.000408874 -0.000834985 -0.000285028 45 6 -0.001072892 -0.002654664 0.002270347 46 6 -0.001963154 -0.001757807 0.001115150 47 1 0.001480745 0.000994156 -0.000951209 48 1 0.000596998 0.001316908 0.000539847 49 1 -0.000650281 0.003021194 -0.001447089 50 1 -0.001779832 0.001246675 -0.002079279 51 1 -0.000274710 0.000437393 0.001907596 52 8 -0.001679811 -0.000143167 -0.000605687 53 8 -0.001149241 -0.001133884 -0.001887329 54 8 0.000701197 -0.000567005 0.000237515 55 1 0.000017913 0.000645442 -0.000066702 56 8 -0.001546091 0.000100417 -0.001949136 57 1 0.001273104 -0.000087808 0.000622819 58 6 -0.001043687 0.002821834 0.005121919 59 8 0.000260851 -0.000285983 -0.001335649 60 8 -0.000160693 -0.001286681 -0.002962476 61 6 0.000102520 0.000061029 0.000112306 62 1 0.001014455 -0.000286752 0.001040644 63 1 0.000356929 -0.000110859 -0.001070095 64 1 -0.001061220 0.000189468 0.000166638 65 6 -0.003862059 -0.000240954 0.000298677 66 6 0.000329306 -0.001533966 0.001189511 67 6 0.001582541 -0.000126962 0.000314760 68 6 -0.001089176 0.000347780 -0.000317226 69 6 0.001176894 0.000653172 -0.000845028 70 1 0.001120112 0.000021791 0.001814822 71 1 -0.001280392 -0.000312752 -0.000947121 72 1 0.001327425 -0.000773755 0.001313799 73 1 0.000202398 0.000209997 0.001572648 74 1 -0.001176523 0.001214947 -0.000939652 75 8 0.000688660 -0.000067759 0.000032560 76 8 0.000216133 -0.000993546 -0.000574840 77 1 -0.000284476 0.000883149 -0.000086025 78 8 0.000396176 0.000785064 0.000068480 79 1 -0.000156796 0.000067838 -0.000393411 80 8 0.001318556 -0.000174128 -0.001353539 81 1 -0.000300469 -0.000119015 0.002269286 82 6 0.005542629 -0.003024692 0.000812690 83 8 -0.000943040 0.001204299 0.000290812 84 8 -0.003500193 0.001815557 -0.002210732 85 1 0.000596269 -0.000723841 0.000343586 86 6 0.000062888 -0.000295268 -0.000376268 87 1 -0.001126832 0.000104999 -0.000079516 88 1 0.000654757 -0.000076253 -0.000894458 89 1 0.000550489 0.000186773 0.001314792 ------------------------------------------------------------------- Cartesian Forces: Max 0.005867269 RMS 0.001354650 Leave Link 716 at Thu Mar 27 11:15:50 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 0.013104805 RMS 0.001260905 Search for a local minimum. Step number 8 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12609D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -8.84D-04 DEPred=-2.28D-03 R= 3.88D-01 Trust test= 3.88D-01 RLast= 4.67D-01 DXMaxT set to 7.14D-01 ITU= 0 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00311 0.00316 0.00444 0.00500 Eigenvalues --- 0.00538 0.00554 0.00600 0.00671 0.00698 Eigenvalues --- 0.00739 0.00960 0.00988 0.01011 0.01029 Eigenvalues --- 0.01112 0.01174 0.01280 0.01299 0.01321 Eigenvalues --- 0.01355 0.01367 0.01388 0.01418 0.01443 Eigenvalues --- 0.01455 0.01470 0.01483 0.01525 0.01539 Eigenvalues --- 0.01546 0.01569 0.01570 0.01609 0.01663 Eigenvalues --- 0.01766 0.01837 0.02148 0.02156 0.02199 Eigenvalues --- 0.02281 0.02333 0.02834 0.03071 0.03082 Eigenvalues --- 0.03128 0.03154 0.03298 0.03700 0.03777 Eigenvalues --- 0.03905 0.04273 0.04348 0.04506 0.04564 Eigenvalues --- 0.04598 0.04673 0.04732 0.04800 0.04817 Eigenvalues --- 0.04898 0.04955 0.05005 0.05019 0.05184 Eigenvalues --- 0.05200 0.05237 0.05298 0.05342 0.05449 Eigenvalues --- 0.05584 0.05682 0.05885 0.05917 0.05960 Eigenvalues --- 0.06178 0.06404 0.06561 0.06620 0.06779 Eigenvalues --- 0.06818 0.06838 0.06874 0.07002 0.07042 Eigenvalues --- 0.07090 0.07133 0.07152 0.07455 0.07612 Eigenvalues --- 0.07784 0.08012 0.08128 0.08840 0.09279 Eigenvalues --- 0.09298 0.09617 0.09725 0.10096 0.10257 Eigenvalues --- 0.10260 0.10713 0.10717 0.10746 0.10914 Eigenvalues --- 0.11223 0.11353 0.11722 0.12424 0.12850 Eigenvalues --- 0.13735 0.15157 0.15361 0.15663 0.15808 Eigenvalues --- 0.15946 0.15976 0.15988 0.15999 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 --- 0.16001 0.16007 0.16093 0.16118 0.16293 Eigenvalues --- 0.16605 0.16899 0.17371 0.17758 0.18135 Eigenvalues --- 0.18690 0.18944 0.19124 0.19327 0.19719 Eigenvalues --- 0.19924 0.20140 0.20225 0.20324 0.20570 Eigenvalues --- 0.20679 0.21591 0.22419 0.23280 0.23843 Eigenvalues --- 0.24821 0.24937 0.24978 0.24990 0.24992 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25015 Eigenvalues --- 0.25254 0.25769 0.25958 0.26054 0.26419 Eigenvalues --- 0.26785 0.27115 0.27352 0.27528 0.27600 Eigenvalues --- 0.27761 0.27841 0.28063 0.28213 0.28257 Eigenvalues --- 0.28337 0.29504 0.30393 0.30420 0.30462 Eigenvalues --- 0.30512 0.30567 0.30610 0.30628 0.30671 Eigenvalues --- 0.30689 0.30771 0.30789 0.30881 0.30917 Eigenvalues --- 0.30994 0.31040 0.31060 0.31120 0.31268 Eigenvalues --- 0.31311 0.31523 0.31647 0.31767 0.31799 Eigenvalues --- 0.31840 0.31922 0.31928 0.31943 0.31945 Eigenvalues --- 0.31997 0.32645 0.33522 0.33949 0.36096 Eigenvalues --- 0.38019 0.38483 0.38700 0.39342 0.40545 Eigenvalues --- 0.40795 0.40981 0.41057 0.41173 0.41214 Eigenvalues --- 0.41329 0.41807 0.42254 0.42354 0.42735 Eigenvalues --- 0.42775 0.43064 0.43474 0.43637 0.43754 Eigenvalues --- 0.43773 0.43939 0.44166 0.44610 0.45821 Eigenvalues --- 0.47369 0.50944 0.51781 0.52208 0.52689 Eigenvalues --- 0.53149 0.53238 0.53536 0.53728 0.53777 Eigenvalues --- 0.53800 0.53868 0.54076 0.54129 0.54383 Eigenvalues --- 0.55173 0.58954 0.87728 0.89875 0.90333 Eigenvalues --- 0.90706 RFO step: Lambda=-2.75994645D-03 EMin= 2.97601573D-03 Quartic linear search produced a step of -0.34470. Iteration 1 RMS(Cart)= 0.10590599 RMS(Int)= 0.00193444 Iteration 2 RMS(Cart)= 0.00428038 RMS(Int)= 0.00003029 Iteration 3 RMS(Cart)= 0.00000533 RMS(Int)= 0.00003020 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003020 ITry= 1 IFail=0 DXMaxC= 4.25D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52832 -0.00010 0.00020 -0.00121 -0.00101 2.52730 R2 2.61648 0.00087 0.00032 -0.00089 -0.00057 2.61591 R3 2.84407 0.00067 0.00183 -0.00241 -0.00058 2.84350 R4 2.88614 0.00044 0.00084 -0.00021 0.00065 2.88678 R5 2.06891 -0.00189 0.00091 -0.01168 -0.01077 2.05815 R6 2.70610 -0.00093 -0.00002 -0.00208 -0.00209 2.70402 R7 2.68002 -0.00066 0.00047 -0.00360 -0.00313 2.67689 R8 2.90209 -0.00070 -0.00063 -0.00076 -0.00139 2.90069 R9 2.07388 -0.00164 0.00067 -0.00928 -0.00861 2.06527 R10 2.67807 0.00009 0.00031 0.00034 0.00066 2.67872 R11 2.83068 0.00057 -0.00040 0.00329 0.00289 2.83357 R12 2.09282 -0.00159 0.00038 -0.00754 -0.00717 2.08565 R13 2.67949 0.00053 0.00025 0.00072 0.00097 2.68046 R14 2.05106 -0.00097 0.00022 -0.00453 -0.00431 2.04675 R15 2.71744 -0.00192 -0.00104 -0.00183 -0.00287 2.71457 R16 1.83768 -0.00014 -0.00004 0.00020 0.00015 1.83783 R17 1.83739 0.00030 -0.00006 0.00101 0.00096 1.83835 R18 2.54795 0.00065 0.00123 -0.00582 -0.00459 2.54336 R19 2.29106 -0.00415 -0.00037 -0.00529 -0.00565 2.28541 R20 2.71671 0.00004 -0.00037 0.00041 0.00004 2.71675 R21 2.06641 -0.00173 -0.00004 -0.00630 -0.00634 2.06007 R22 2.06547 -0.00138 0.00069 -0.00811 -0.00742 2.05805 R23 2.07162 -0.00132 0.00025 -0.00570 -0.00545 2.06617 R24 2.89838 -0.00090 -0.00118 0.00245 0.00126 2.89964 R25 2.08842 -0.00168 0.00054 -0.00829 -0.00775 2.08067 R26 2.69308 0.00179 0.00063 0.00261 0.00325 2.69633 R27 2.90927 0.00106 0.00000 0.00732 0.00732 2.91660 R28 2.88688 0.00263 0.00259 -0.00359 -0.00099 2.88589 R29 2.07487 -0.00225 0.00072 -0.01100 -0.01028 2.06459 R30 2.72473 0.00023 -0.00079 0.00118 0.00042 2.72515 R31 2.62646 0.00577 0.00166 0.00209 0.00375 2.63021 R32 2.94822 -0.00176 -0.00137 -0.00256 -0.00395 2.94428 R33 2.06854 -0.00214 0.00059 -0.01059 -0.01000 2.05854 R34 2.68546 -0.00033 0.00029 -0.00003 0.00025 2.68571 R35 2.96127 0.00006 -0.00011 0.00124 0.00111 2.96238 R36 2.08694 -0.00173 0.00024 -0.00794 -0.00770 2.07924 R37 2.66192 0.00043 0.00040 0.00007 0.00047 2.66239 R38 2.07034 -0.00173 0.00074 -0.00946 -0.00872 2.06162 R39 2.71048 0.00334 0.00075 0.00296 0.00371 2.71419 R40 1.83349 0.00015 -0.00013 0.00080 0.00067 1.83416 R41 1.83247 0.00002 -0.00018 0.00099 0.00081 1.83328 R42 2.51981 -0.00173 -0.00018 -0.00455 -0.00473 2.51508 R43 2.29359 -0.00433 -0.00025 -0.00574 -0.00599 2.28760 R44 1.86249 -0.00046 -0.00047 0.00158 0.00112 1.86361 R45 2.90330 -0.00031 0.00027 0.00199 0.00226 2.90556 R46 2.07930 -0.00187 0.00046 -0.00900 -0.00854 2.07076 R47 2.70975 -0.00086 -0.00023 -0.00044 -0.00066 2.70909 R48 2.87619 0.00099 0.00063 0.00311 0.00374 2.87993 R49 2.93040 -0.00038 -0.00173 0.00272 0.00099 2.93139 R50 2.07415 -0.00194 0.00068 -0.00965 -0.00897 2.06518 R51 2.69916 -0.00117 -0.00200 0.00264 0.00064 2.69980 R52 2.64628 -0.00046 0.00099 -0.00527 -0.00428 2.64201 R53 2.90408 -0.00034 0.00077 -0.00377 -0.00301 2.90107 R54 2.08259 -0.00151 0.00021 -0.00728 -0.00707 2.07552 R55 2.67679 -0.00009 -0.00027 0.00068 0.00041 2.67720 R56 2.96628 0.00086 0.00182 -0.00318 -0.00136 2.96492 R57 2.07034 -0.00338 -0.00032 -0.01106 -0.01138 2.05896 R58 2.67965 0.00112 0.00047 0.00135 0.00183 2.68148 R59 2.06215 -0.00265 0.00031 -0.01005 -0.00973 2.05241 R60 2.70904 -0.00243 -0.00115 -0.00102 -0.00218 2.70686 R61 1.84488 0.00005 -0.00003 0.00036 0.00032 1.84520 R62 1.83441 0.00011 -0.00001 0.00051 0.00051 1.83492 R63 2.53051 0.00003 0.00088 -0.00502 -0.00414 2.52637 R64 2.29784 -0.00252 -0.00026 -0.00431 -0.00456 2.29328 R65 2.72598 0.00004 -0.00051 0.00235 0.00184 2.72782 R66 2.06233 -0.00134 0.00070 -0.00794 -0.00724 2.05509 R67 2.06748 -0.00112 0.00060 -0.00649 -0.00590 2.06158 R68 2.06730 -0.00106 0.00062 -0.00644 -0.00582 2.06148 R69 2.93592 0.00112 -0.00080 0.00426 0.00345 2.93937 R70 2.07334 -0.00212 0.00039 -0.01040 -0.01001 2.06332 R71 2.67625 -0.00016 0.00108 -0.00316 -0.00207 2.67418 R72 2.90280 -0.00033 0.00004 0.00020 0.00023 2.90304 R73 2.92716 0.00086 -0.00001 0.00297 0.00297 2.93014 R74 2.06959 -0.00191 0.00056 -0.00978 -0.00922 2.06037 R75 2.73695 -0.00011 -0.00125 0.00143 0.00018 2.73713 R76 2.60261 -0.00049 0.00050 -0.00363 -0.00312 2.59949 R77 2.91372 -0.00115 0.00056 -0.00257 -0.00201 2.91171 R78 2.08196 -0.00155 0.00012 -0.00667 -0.00655 2.07541 R79 2.69119 0.00070 -0.00032 0.00254 0.00222 2.69341 R80 2.89503 -0.00100 0.00026 -0.00311 -0.00286 2.89217 R81 2.07688 -0.00197 0.00052 -0.01000 -0.00948 2.06740 R82 2.67279 0.00027 0.00055 0.00027 0.00082 2.67361 R83 2.07858 -0.00152 0.00029 -0.00710 -0.00682 2.07177 R84 1.84024 0.00088 0.00001 0.00173 0.00174 1.84198 R85 1.83374 0.00020 -0.00008 0.00087 0.00080 1.83454 R86 1.84748 0.00068 -0.00005 0.00152 0.00147 1.84896 R87 2.54222 -0.00063 0.00010 -0.00334 -0.00324 2.53898 R88 2.29875 -0.00367 -0.00006 -0.00508 -0.00514 2.29361 R89 2.72422 0.00007 -0.00026 0.00158 0.00133 2.72555 R90 2.06891 -0.00110 0.00052 -0.00622 -0.00570 2.06321 R91 2.06715 -0.00109 0.00057 -0.00640 -0.00583 2.06132 R92 2.06292 -0.00133 0.00063 -0.00762 -0.00699 2.05593 A1 2.17931 -0.00103 -0.00145 0.00117 -0.00029 2.17902 A2 2.12743 -0.00072 -0.00183 0.00280 0.00098 2.12842 A3 1.97582 0.00174 0.00316 -0.00388 -0.00071 1.97511 A4 1.96517 0.00009 -0.00087 0.00569 0.00480 1.96997 A5 1.95179 0.00037 0.00216 -0.00218 -0.00001 1.95178 A6 1.84816 0.00055 0.00049 0.00128 0.00177 1.84993 A7 1.83207 -0.00030 -0.00042 -0.00206 -0.00249 1.82958 A8 1.92807 -0.00021 -0.00047 0.00049 0.00001 1.92808 A9 1.94079 -0.00053 -0.00095 -0.00328 -0.00423 1.93655 A10 1.92884 -0.00041 0.00040 -0.00017 0.00022 1.92906 A11 1.89197 0.00014 0.00122 -0.00137 -0.00015 1.89183 A12 1.95148 0.00026 -0.00124 0.00369 0.00244 1.95392 A13 1.88469 -0.00007 0.00062 -0.00452 -0.00391 1.88078 A14 1.94643 0.00031 0.00010 0.00164 0.00174 1.94817 A15 1.85700 -0.00023 -0.00104 0.00033 -0.00071 1.85629 A16 1.90677 0.00038 0.00076 0.00170 0.00243 1.90920 A17 1.89423 -0.00039 -0.00068 -0.00477 -0.00544 1.88879 A18 1.93010 -0.00008 0.00031 0.00026 0.00057 1.93067 A19 1.89786 -0.00023 0.00028 -0.00209 -0.00180 1.89606 A20 1.91085 0.00011 -0.00048 0.00312 0.00264 1.91349 A21 1.92361 0.00020 -0.00017 0.00168 0.00150 1.92511 A22 2.11565 0.00036 0.00054 0.00087 0.00138 2.11704 A23 2.08586 -0.00037 0.00050 -0.00446 -0.00395 2.08191 A24 2.08141 0.00001 -0.00098 0.00350 0.00253 2.08394 A25 2.05288 0.00050 0.00237 -0.00484 -0.00247 2.05041 A26 2.03930 -0.00272 -0.00132 -0.00575 -0.00708 2.03222 A27 1.86478 -0.00041 -0.00077 -0.00236 -0.00313 1.86165 A28 1.84552 0.00018 0.00025 -0.00021 0.00004 1.84556 A29 2.07565 0.00366 0.00626 -0.01124 -0.00500 2.07066 A30 2.11264 -0.00146 -0.00150 0.00004 -0.00147 2.11117 A31 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-0.00021 0.00197 -0.00778 -0.00583 -1.50329 D105 0.57979 0.00011 0.00084 -0.00241 -0.00156 0.57822 D106 0.52842 -0.00018 0.00241 -0.01913 -0.01672 0.51170 D107 2.64006 -0.00077 0.00337 -0.01991 -0.01655 2.62351 D108 -1.56588 -0.00045 0.00225 -0.01453 -0.01229 -1.57817 D109 2.87511 0.00066 -0.01478 0.04843 0.03366 2.90877 D110 0.70641 0.00061 -0.01657 0.05644 0.03987 0.74628 D111 -1.39880 0.00034 -0.01562 0.05017 0.03453 -1.36427 D112 2.45212 -0.00235 -0.00435 -0.01695 -0.02129 2.43082 D113 -1.75801 -0.00287 -0.00597 -0.01750 -0.02346 -1.78147 D114 0.37962 -0.00072 -0.00151 -0.01841 -0.01993 0.35969 D115 -0.00958 0.00054 -0.00807 0.03369 0.02568 0.01610 D116 -3.12827 -0.00009 -0.01034 0.01488 0.00448 -3.12378 D117 -2.86547 0.00106 0.00298 -0.01153 -0.00856 -2.87403 D118 1.34714 0.00013 0.00060 -0.00508 -0.00448 1.34266 D119 -0.78440 0.00003 0.00180 -0.00462 -0.00282 -0.78722 D120 1.34396 0.00088 0.00177 -0.01103 -0.00926 1.33470 D121 -0.72662 -0.00005 -0.00060 -0.00458 -0.00518 -0.73180 D122 -2.85816 -0.00015 0.00059 -0.00412 -0.00353 -2.86168 D123 -0.80429 0.00047 0.00090 -0.01319 -0.01229 -0.81658 D124 -2.87487 -0.00047 -0.00147 -0.00674 -0.00821 -2.88308 D125 1.27678 -0.00056 -0.00028 -0.00628 -0.00656 1.27022 D126 1.28777 0.00035 0.00019 -0.00139 -0.00121 1.28656 D127 -0.76767 -0.00020 -0.00121 -0.00099 -0.00220 -0.76987 D128 -2.81745 -0.00045 0.00106 0.00009 0.00115 -2.81631 D129 2.47627 -0.00067 -0.00607 -0.00964 -0.01571 2.46056 D130 -0.76664 0.00110 0.01161 -0.00801 0.00361 -0.76303 D131 -1.73537 -0.00089 -0.00681 -0.00950 -0.01630 -1.75167 D132 1.30491 0.00088 0.01088 -0.00787 0.00301 1.30792 D133 0.34317 -0.00066 -0.00778 -0.00889 -0.01668 0.32650 D134 -2.89973 0.00111 0.00991 -0.00726 0.00264 -2.89710 D135 1.51181 -0.00025 0.00188 -0.02111 -0.01923 1.49258 D136 -0.54337 -0.00015 0.00132 -0.01549 -0.01418 -0.55755 D137 -2.68045 -0.00053 0.00228 -0.02339 -0.02112 -2.70156 D138 -0.52894 -0.00008 0.00134 -0.01713 -0.01579 -0.54473 D139 -2.58412 0.00003 0.00077 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-0.00003 -0.00117 0.00787 0.00670 0.95620 D158 2.98101 0.00004 -0.00458 0.02028 0.01570 2.99671 D159 0.96870 -0.00020 0.01848 -0.05119 -0.03270 0.93600 D160 3.08762 -0.00050 0.01885 -0.05410 -0.03526 3.05236 D161 -1.13473 -0.00041 0.01991 -0.05653 -0.03663 -1.17136 D162 -2.39196 0.00121 0.00381 -0.00274 0.00106 -2.39090 D163 -0.35494 -0.00009 0.00198 -0.00218 -0.00019 -0.35514 D164 1.76116 -0.00075 -0.00073 -0.00473 -0.00545 1.75571 D165 1.80747 0.00116 0.00453 -0.00291 0.00161 1.80908 D166 -2.43870 -0.00014 0.00271 -0.00236 0.00036 -2.43834 D167 -0.32259 -0.00080 0.00000 -0.00490 -0.00490 -0.32750 D168 -0.25479 0.00085 0.00716 -0.01149 -0.00434 -0.25913 D169 1.78222 -0.00044 0.00533 -0.01093 -0.00559 1.77663 D170 -2.38486 -0.00111 0.00262 -0.01348 -0.01085 -2.39571 D171 1.73448 0.00074 -0.03309 0.09863 0.06552 1.80000 D172 -0.41736 0.00098 -0.03646 0.10866 0.07220 -0.34515 D173 -2.50177 0.00075 -0.03576 0.10690 0.07115 -2.43061 D174 2.62819 -0.00022 -0.03707 0.06775 0.03067 2.65886 D175 -1.59761 0.00038 -0.03454 0.07623 0.04169 -1.55593 D176 0.54044 -0.00109 -0.04095 0.07668 0.03575 0.57619 D177 3.06800 0.00103 0.00894 0.00522 0.01416 3.08216 D178 0.02788 -0.00065 -0.00871 0.00379 -0.00492 0.02296 D179 -3.12570 -0.00004 -0.00153 0.00352 0.00198 -3.12372 D180 -1.03678 0.00013 -0.00153 0.00499 0.00347 -1.03331 D181 1.07306 -0.00006 -0.00175 0.00346 0.00170 1.07476 D182 -2.64824 -0.00077 -0.00474 0.03225 0.02750 -2.62074 D183 1.53494 0.00066 -0.00070 0.02097 0.02027 1.55522 D184 -0.56360 -0.00012 -0.00090 0.01804 0.01714 -0.54646 D185 1.59861 -0.00054 -0.00239 0.02964 0.02726 1.62587 D186 -0.50139 0.00089 0.00165 0.01835 0.02002 -0.48136 D187 -2.59993 0.00011 0.00146 0.01542 0.01689 -2.58304 D188 -0.58973 -0.00104 -0.00316 0.02533 0.02218 -0.56756 D189 -2.68974 0.00039 0.00088 0.01405 0.01495 -2.67479 D190 1.49491 -0.00039 0.00068 0.01112 0.01181 1.50672 D191 -0.62224 -0.00035 0.00030 -0.01202 -0.01170 -0.63393 D192 -2.67828 -0.00001 0.00165 -0.01081 -0.00913 -2.68741 D193 1.56510 -0.00005 0.00283 -0.01394 -0.01108 1.55402 D194 -1.72145 -0.00036 -0.02347 0.04866 0.02523 -1.69621 D195 1.36944 0.00135 -0.00339 0.07397 0.07051 1.43995 D196 0.33468 -0.00057 -0.02209 0.04019 0.01817 0.35285 D197 -2.85761 0.00115 -0.00200 0.06551 0.06344 -2.79417 D198 2.35133 -0.00033 -0.02457 0.04594 0.02145 2.37277 D199 -0.84097 0.00139 -0.00449 0.07125 0.06672 -0.77425 D200 1.61741 0.00009 -0.00182 0.00908 0.00726 1.62466 D201 -0.48721 0.00020 0.00018 0.00900 0.00917 -0.47804 D202 -2.56095 -0.00020 -0.00102 0.00984 0.00882 -2.55213 D203 -0.46416 0.00029 -0.00376 0.01623 0.01248 -0.45169 D204 -2.56878 0.00040 -0.00176 0.01614 0.01439 -2.55439 D205 1.64066 0.00000 -0.00295 0.01698 0.01404 1.65470 D206 -2.56208 0.00026 -0.00311 0.01172 0.00860 -2.55348 D207 1.61648 0.00037 -0.00112 0.01163 0.01052 1.62700 D208 -0.45726 -0.00003 -0.00231 0.01247 0.01017 -0.44709 D209 1.14955 -0.00011 0.00060 -0.00862 -0.00803 1.14152 D210 -0.95504 -0.00016 -0.00122 -0.00480 -0.00601 -0.96105 D211 -2.99584 0.00005 0.00091 -0.00798 -0.00707 -3.00291 D212 0.62425 0.00011 0.02977 -0.06345 -0.03369 0.59057 D213 2.75607 0.00020 0.02974 -0.06303 -0.03329 2.72278 D214 -1.47876 -0.00034 0.02913 -0.06578 -0.03664 -1.51539 D215 -0.60180 -0.00027 0.00611 -0.00790 -0.00178 -0.60357 D216 1.42138 -0.00018 0.01128 -0.01599 -0.00471 1.41667 D217 -2.85738 0.00046 0.01335 -0.01523 -0.00187 -2.85924 D218 1.49669 -0.00032 0.00423 -0.00565 -0.00142 1.49526 D219 -2.76332 -0.00023 0.00940 -0.01375 -0.00436 -2.76768 D220 -0.75889 0.00040 0.01147 -0.01298 -0.00151 -0.76041 D221 -2.68200 -0.00053 0.00538 -0.01284 -0.00744 -2.68944 D222 -0.65882 -0.00044 0.01055 -0.02093 -0.01038 -0.66920 D223 1.34561 0.00019 0.01262 -0.02016 -0.00753 1.33807 D224 -3.00253 0.00055 -0.00862 0.02441 0.01581 -2.98672 D225 -0.87954 0.00011 -0.00773 0.02993 0.02218 -0.85736 D226 1.21949 -0.00001 -0.00821 0.02278 0.01457 1.23406 D227 -0.95847 -0.00222 -0.00918 -0.01630 -0.02551 -0.98398 D228 1.10422 -0.00018 -0.00509 -0.01067 -0.01576 1.08846 D229 -3.08737 0.00003 -0.00371 -0.00996 -0.01366 -3.10103 D230 -2.97862 -0.00191 -0.01324 -0.00924 -0.02248 -3.00110 D231 -0.91593 0.00012 -0.00915 -0.00360 -0.01273 -0.92866 D232 1.17567 0.00033 -0.00777 -0.00289 -0.01063 1.16504 D233 1.26929 -0.00282 -0.01538 -0.01173 -0.02714 1.24215 D234 -2.95121 -0.00078 -0.01129 -0.00610 -0.01739 -2.96860 D235 -0.85961 -0.00058 -0.00991 -0.00539 -0.01529 -0.87490 D236 1.21121 -0.00072 0.00722 -0.03969 -0.03250 1.17871 D237 -1.00102 -0.00074 0.01194 -0.04581 -0.03384 -1.03486 D238 -3.05279 -0.00108 0.00899 -0.04324 -0.03425 -3.08704 D239 3.11202 0.00071 0.01127 0.00501 0.01647 3.12849 D240 0.01979 -0.00093 -0.00827 -0.01909 -0.02755 -0.00777 D241 -1.08222 0.00015 -0.00131 0.00536 0.00405 -1.07818 D242 1.02558 -0.00006 -0.00139 0.00339 0.00200 1.02758 D243 3.11446 -0.00002 -0.00131 0.00383 0.00252 3.11698 Item Value Threshold Converged? Maximum Force 0.013105 0.000450 NO RMS Force 0.001261 0.000300 NO Maximum Displacement 0.425489 0.001800 NO RMS Displacement 0.106000 0.001200 NO Predicted change in Energy=-1.978271D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:15:50 2014, MaxMem= 1048576000 cpu: 3.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.038273 -0.546255 -0.744011 2 6 0 5.560219 0.673457 0.711797 3 6 0 5.701375 1.826128 -0.280700 4 6 0 5.709838 1.297576 -1.721785 5 6 0 6.667779 0.148626 -1.824979 6 1 0 6.659471 2.320358 -0.101240 7 1 0 4.695821 0.933991 -1.961945 8 1 0 7.048835 -0.140305 -2.796783 9 1 0 5.646520 0.994836 1.748842 10 8 0 6.592832 -0.302750 0.543824 11 8 0 4.283926 0.107086 0.473235 12 8 0 4.701542 2.813126 -0.092213 13 1 0 3.856585 2.340304 -0.001007 14 8 0 6.093061 2.320405 -2.626732 15 1 0 5.513613 3.076859 -2.430831 16 6 0 7.965269 -1.727924 -0.836213 17 8 0 8.952301 -1.845854 0.071131 18 8 0 7.829406 -2.559048 -1.704191 19 6 0 9.328131 -0.757910 0.932492 20 1 0 8.656452 -0.686645 1.788169 21 1 0 10.337324 -0.994031 1.266941 22 1 0 9.338502 0.191564 0.390411 23 6 0 2.727491 -0.461900 2.250386 24 6 0 1.442024 -0.731459 0.178550 25 6 0 1.904042 -2.186951 0.194557 26 6 0 3.427069 -2.196443 0.522888 27 6 0 3.877155 -0.948683 1.358327 28 1 0 2.564082 -1.226300 3.025813 29 1 0 1.771052 -2.639342 -0.787434 30 1 0 3.597579 -3.085989 1.147598 31 1 0 4.717913 -1.216128 2.000038 32 1 0 2.117689 -0.156876 -0.459388 33 8 0 1.511806 -0.246938 1.535008 34 8 0 0.173476 -0.442474 -0.315935 35 8 0 1.147237 -2.975546 1.102977 36 1 0 1.095371 -2.504314 1.949919 37 8 0 4.092244 -2.288732 -0.715643 38 1 0 5.036169 -2.090844 -0.610783 39 6 0 3.085854 0.842346 2.993751 40 8 0 2.178367 1.813787 2.929572 41 8 0 4.133247 0.947353 3.591544 42 6 0 -2.005733 0.264228 0.346809 43 6 0 -3.535946 -0.787753 -1.136581 44 6 0 -3.112150 -2.070510 -0.374201 45 6 0 -1.581436 -2.157733 -0.296233 46 6 0 -0.987101 -0.886041 0.404642 47 1 0 -2.774434 0.073743 1.104166 48 1 0 -3.471714 -2.933774 -0.950214 49 1 0 -1.314336 -3.041086 0.282967 50 1 0 -0.738138 -1.092110 1.441535 51 1 0 -3.553909 -0.950879 -2.217035 52 8 0 -2.606338 0.281774 -0.954783 53 8 0 -4.807980 -0.445381 -0.668219 54 8 0 -3.606880 -2.095168 0.953093 55 1 0 -4.572984 -1.957768 0.918467 56 8 0 -1.051681 -2.329521 -1.601357 57 1 0 -0.693053 -1.472064 -1.882407 58 6 0 -1.398989 1.623664 0.672921 59 8 0 -1.889771 2.598440 -0.099244 60 8 0 -0.626783 1.810217 1.590310 61 6 0 -1.423647 3.932383 0.195751 62 1 0 -1.938993 4.577238 -0.512241 63 1 0 -1.672505 4.201915 1.223164 64 1 0 -0.343089 3.993038 0.058797 65 6 0 -7.164855 -0.103965 -1.112669 66 6 0 -6.792830 1.367206 0.770425 67 6 0 -5.729204 2.219992 0.031713 68 6 0 -5.541295 1.763986 -1.428031 69 6 0 -5.710626 0.246941 -1.538686 70 1 0 -7.790397 -0.055417 -2.006260 71 1 0 -4.772431 2.126470 0.562767 72 1 0 -6.353160 2.217447 -2.004335 73 1 0 -5.536547 -0.084094 -2.569248 74 1 0 -6.322230 0.535733 1.295729 75 8 0 -7.720758 0.823422 -0.199723 76 8 0 -7.500454 2.104454 1.691285 77 1 0 -7.579715 3.002857 1.321566 78 8 0 -6.164597 3.576857 0.059982 79 1 0 -5.572363 4.080004 -0.521866 80 8 0 -4.345440 2.272453 -1.987578 81 1 0 -3.587481 1.852800 -1.532928 82 6 0 -7.236612 -1.536472 -0.562441 83 8 0 -7.646120 -2.386096 -1.519322 84 8 0 -6.960265 -1.870734 0.571149 85 1 0 1.392738 1.521697 2.409936 86 6 0 -7.737573 -3.771068 -1.127260 87 1 0 -6.757305 -4.149395 -0.830650 88 1 0 -8.430568 -3.881568 -0.292156 89 1 0 -8.102959 -4.298483 -2.005877 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1271078 0.0237347 0.0222908 Leave Link 202 at Thu Mar 27 11:15:50 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7813.9774567485 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 11:15:50 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= 841 RedAO= T EigKep= 1.05D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 737 737 737 737 737 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:15:53 2014, MaxMem= 1048576000 cpu: 20.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:15:53 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.008541 -0.001801 0.001462 Rot= 1.000000 0.000772 0.000299 0.000018 Ang= 0.09 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= -2856.86169679524 Leave Link 401 at Thu Mar 27 11:15:59 2014, MaxMem= 1048576000 cpu: 44.6 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.90810341407 DIIS: error= 3.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.90810341407 IErMin= 1 ErrMin= 3.25D-03 ErrMax= 3.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-02 BMatP= 2.68D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.369 Goal= None Shift= 0.000 GapD= 1.369 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.23D-04 MaxDP=2.91D-02 OVMax= 3.35D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.23D-04 CP: 9.99D-01 E= -2856.95701940979 Delta-E= -0.048915995712 Rises=F Damp=F DIIS: error= 6.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95701940979 IErMin= 2 ErrMin= 6.67D-04 ErrMax= 6.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-04 BMatP= 2.68D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.67D-03 Coeff-Com: -0.476D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.473D-01 0.105D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.69D-05 MaxDP=9.45D-03 DE=-4.89D-02 OVMax= 9.75D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.33D-05 CP: 9.99D-01 1.07D+00 E= -2856.95679206174 Delta-E= 0.000227348044 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95701940979 IErMin= 2 ErrMin= 6.67D-04 ErrMax= 1.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-03 BMatP= 6.56D-04 IDIUse=3 WtCom= 2.19D-01 WtEn= 7.81D-01 Coeff-Com: -0.481D-01 0.654D+00 0.394D+00 Coeff-En: 0.000D+00 0.578D+00 0.422D+00 Coeff: -0.105D-01 0.595D+00 0.416D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.56D-05 MaxDP=9.40D-03 DE= 2.27D-04 OVMax= 1.15D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.19D-05 CP: 9.99D-01 1.08D+00 3.74D-01 E= -2856.95770841892 Delta-E= -0.000916357181 Rises=F Damp=F DIIS: error= 4.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95770841892 IErMin= 4 ErrMin= 4.47D-04 ErrMax= 4.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-04 BMatP= 6.56D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.47D-03 Coeff-Com: -0.188D-01 0.203D+00 0.274D+00 0.542D+00 Coeff-En: 0.000D+00 0.000D+00 0.119D+00 0.881D+00 Coeff: -0.187D-01 0.202D+00 0.273D+00 0.543D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=2.58D-03 DE=-9.16D-04 OVMax= 3.93D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.20D-06 CP: 9.99D-01 1.09D+00 4.84D-01 6.12D-01 E= -2856.95782292080 Delta-E= -0.000114501878 Rises=F Damp=F DIIS: error= 7.85D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95782292080 IErMin= 5 ErrMin= 7.85D-05 ErrMax= 7.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 1.61D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-02 0.567D-01 0.129D+00 0.338D+00 0.483D+00 Coeff: -0.642D-02 0.567D-01 0.129D+00 0.338D+00 0.483D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.12D-06 MaxDP=5.09D-04 DE=-1.15D-04 OVMax= 7.46D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.95773418769 Delta-E= 0.000088733110 Rises=F Damp=F DIIS: error= 5.98D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95773418769 IErMin= 1 ErrMin= 5.98D-05 ErrMax= 5.98D-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= 0.208 Goal= None Shift= 0.000 RMSDP=4.12D-06 MaxDP=5.09D-04 DE= 8.87D-05 OVMax= 3.25D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -2856.95774009948 Delta-E= -0.000005911788 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95774009948 IErMin= 2 ErrMin= 2.18D-05 ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 7.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D+00 0.796D+00 Coeff: 0.204D+00 0.796D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=2.99D-04 DE=-5.91D-06 OVMax= 4.88D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.61D-06 CP: 1.00D+00 1.00D+00 E= -2856.95773939959 Delta-E= 0.000000699891 Rises=F Damp=F DIIS: error= 3.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95774009948 IErMin= 2 ErrMin= 2.18D-05 ErrMax= 3.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-06 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-02 0.565D+00 0.436D+00 Coeff: -0.132D-02 0.565D+00 0.436D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=1.93D-04 DE= 7.00D-07 OVMax= 3.43D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.54D-07 CP: 1.00D+00 1.01D+00 4.48D-01 E= -2856.95774111108 Delta-E= -0.000001711487 Rises=F Damp=F DIIS: error= 8.13D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95774111108 IErMin= 4 ErrMin= 8.13D-06 ErrMax= 8.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-08 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-02 0.344D+00 0.280D+00 0.382D+00 Coeff: -0.544D-02 0.344D+00 0.280D+00 0.382D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=4.47D-05 DE=-1.71D-06 OVMax= 5.68D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.01D+00 4.54D-01 5.07D-01 E= -2856.95774115933 Delta-E= -0.000000048254 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95774115933 IErMin= 5 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 6.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-02 0.140D+00 0.116D+00 0.211D+00 0.535D+00 Coeff: -0.289D-02 0.140D+00 0.116D+00 0.211D+00 0.535D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.16D-08 MaxDP=7.26D-06 DE=-4.83D-08 OVMax= 7.98D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.80D-08 CP: 1.00D+00 1.01D+00 4.55D-01 5.22D-01 7.44D-01 E= -2856.95774116083 Delta-E= -0.000000001504 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95774116083 IErMin= 6 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 2.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-03 0.251D-01 0.214D-01 0.511D-01 0.222D+00 0.681D+00 Coeff: -0.671D-03 0.251D-01 0.214D-01 0.511D-01 0.222D+00 0.681D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=9.34D-07 DE=-1.50D-09 OVMax= 1.42D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 1.01D+00 4.55D-01 5.26D-01 7.83D-01 CP: 8.40D-01 E= -2856.95774116164 Delta-E= -0.000000000802 Rises=F Damp=F DIIS: error= 9.61D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95774116164 IErMin= 7 ErrMin= 9.61D-08 ErrMax= 9.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-04-0.218D-02-0.155D-02 0.383D-02 0.608D-01 0.393D+00 Coeff-Com: 0.546D+00 Coeff: -0.482D-04-0.218D-02-0.155D-02 0.383D-02 0.608D-01 0.393D+00 Coeff: 0.546D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.03D-09 MaxDP=4.59D-07 DE=-8.02D-10 OVMax= 1.08D-06 SCF Done: E(RB3LYP) = -2856.95774116 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0086 KE= 2.832604002282D+03 PE=-2.231886872842D+04 EE= 8.815329528231D+03 Leave Link 502 at Thu Mar 27 11:19:09 2014, MaxMem= 1048576000 cpu: 1518.3 (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 Thu Mar 27 11:19:10 2014, MaxMem= 1048576000 cpu: 4.5 (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 Thu Mar 27 11:19:10 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 Thu Mar 27 11:20:06 2014, MaxMem= 1048576000 cpu: 449.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.43491716D-01 5.65009333D-01-4.35367719D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048094 -0.000534383 -0.000392634 2 6 0.000260731 -0.001139310 -0.001922298 3 6 -0.000349972 -0.000342108 -0.000195008 4 6 0.000416948 -0.000059605 0.000537700 5 6 -0.000707646 0.000723878 0.000513772 6 1 0.001146364 0.000838746 0.000438489 7 1 -0.000541213 -0.000229347 -0.000384904 8 1 0.000015452 -0.000075757 -0.000742379 9 1 0.000314368 0.000592308 0.001562696 10 8 -0.000943106 0.001132587 0.000229230 11 8 -0.000781779 0.000594234 0.000523077 12 8 -0.000411623 -0.000388366 -0.000074696 13 1 -0.000033088 0.000225753 -0.000005624 14 8 0.000099415 0.000172255 -0.000008130 15 1 0.000063192 -0.000169692 -0.000128521 16 6 -0.000772284 0.002596891 -0.000404756 17 8 0.000612862 -0.001357281 0.000768522 18 8 0.000510734 -0.001465156 -0.000179340 19 6 0.000647910 0.000098675 0.000239050 20 1 -0.000126886 -0.000259753 0.000442173 21 1 0.001282696 -0.000438198 0.000088676 22 1 -0.000051978 0.000404383 -0.000305744 23 6 0.000999346 0.000550053 -0.000470181 24 6 0.003501300 0.000074958 0.000388765 25 6 0.000892490 0.000287181 0.001376862 26 6 -0.000854898 -0.000463818 0.000429526 27 6 -0.000359856 0.000699432 -0.001049733 28 1 -0.000280020 -0.000486381 0.000539462 29 1 -0.000352240 -0.000597685 -0.001228332 30 1 0.000575551 -0.000597301 0.000089465 31 1 0.000731098 -0.000423359 0.000872062 32 1 0.000438015 0.000730103 -0.000983885 33 8 -0.003423468 0.000764591 0.000048832 34 8 -0.000557131 0.001961046 0.002339398 35 8 0.000732938 -0.000967022 0.000412420 36 1 -0.000280882 0.000475198 -0.000540879 37 8 -0.000633590 0.000783439 -0.000405735 38 1 -0.000292633 -0.001209500 0.000102754 39 6 -0.000035614 -0.002252553 -0.002659746 40 8 -0.002043553 0.000866300 -0.000215762 41 8 0.000098224 0.000603825 0.000901585 42 6 0.001866442 -0.000312353 -0.001618517 43 6 0.000998404 -0.000861104 -0.000307486 44 6 0.000396624 0.001150588 -0.001220122 45 6 0.000278716 0.001583598 -0.000055522 46 6 -0.001735388 0.000062545 -0.001324385 47 1 -0.000343559 0.000035801 0.000896227 48 1 -0.000784014 -0.000413029 -0.000159881 49 1 0.000767593 -0.001016783 0.000967596 50 1 0.000368768 0.000075054 0.001282171 51 1 0.000518472 -0.000941994 -0.000924906 52 8 -0.000191779 -0.000203246 0.002121525 53 8 -0.000615282 -0.002200661 0.001982729 54 8 -0.001396245 -0.000229957 0.000279601 55 1 0.000762940 0.000039075 -0.000677074 56 8 -0.002483819 -0.000366944 -0.001396481 57 1 0.001217969 -0.000299613 0.000730689 58 6 -0.000510328 -0.000820156 0.001557036 59 8 -0.000021513 0.001490415 -0.001284580 60 8 0.001629758 -0.000659849 0.000514220 61 6 -0.000225032 -0.000939551 0.000048574 62 1 -0.000626574 0.000556653 -0.000910562 63 1 -0.000264621 0.000099498 0.000887163 64 1 0.000956833 -0.000049258 -0.000204549 65 6 0.000831446 0.000004563 0.001377641 66 6 0.000158777 0.000011644 -0.001771237 67 6 0.000168359 0.000169151 -0.000646600 68 6 0.000811658 0.000266487 0.000538730 69 6 -0.000208254 0.001144986 0.000032800 70 1 -0.001116060 0.000317426 -0.000723714 71 1 0.000436018 -0.000297744 0.000493273 72 1 -0.001136131 0.000467680 -0.000593781 73 1 0.000055664 -0.000050865 -0.000861571 74 1 0.000629617 -0.001235565 0.000648061 75 8 0.000296320 0.000434825 0.000064872 76 8 -0.000266455 0.000555406 -0.000325196 77 1 -0.000740554 0.000227999 0.000167066 78 8 0.000180932 0.000358353 0.000710265 79 1 -0.000152886 -0.000562987 -0.000258890 80 8 -0.001586269 0.000666133 -0.000708287 81 1 -0.000032890 0.000242051 -0.000281873 82 6 -0.000174618 0.001569310 0.002272864 83 8 0.000407217 -0.001742446 -0.000880525 84 8 -0.000173195 -0.000054717 -0.000803091 85 1 0.001425661 -0.000390747 -0.000005799 86 6 0.000269661 0.001185276 -0.000171700 87 1 0.000873817 -0.000245580 0.000240018 88 1 -0.000678984 -0.000019012 0.000778586 89 1 -0.000397481 -0.000519616 -0.001021612 ------------------------------------------------------------------- Cartesian Forces: Max 0.003501300 RMS 0.000896264 Leave Link 716 at Thu Mar 27 11:20:06 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005315096 RMS 0.000885049 Search for a local minimum. Step number 9 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .88505D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -1.39D-03 DEPred=-1.98D-03 R= 7.01D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 1.2000D+00 1.0359D+00 Trust test= 7.01D-01 RLast= 3.45D-01 DXMaxT set to 1.04D+00 ITU= 1 0 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.00312 0.00316 0.00433 0.00502 Eigenvalues --- 0.00535 0.00557 0.00594 0.00670 0.00721 Eigenvalues --- 0.00750 0.00965 0.00986 0.01015 0.01031 Eigenvalues --- 0.01102 0.01191 0.01280 0.01299 0.01328 Eigenvalues --- 0.01349 0.01361 0.01394 0.01412 0.01434 Eigenvalues --- 0.01455 0.01473 0.01483 0.01523 0.01538 Eigenvalues --- 0.01550 0.01566 0.01571 0.01608 0.01663 Eigenvalues --- 0.01759 0.01841 0.02139 0.02155 0.02199 Eigenvalues --- 0.02276 0.02334 0.02806 0.03070 0.03079 Eigenvalues --- 0.03132 0.03193 0.03316 0.03685 0.03827 Eigenvalues --- 0.03882 0.04253 0.04329 0.04505 0.04563 Eigenvalues --- 0.04600 0.04691 0.04741 0.04816 0.04835 Eigenvalues --- 0.04891 0.04972 0.05026 0.05038 0.05184 Eigenvalues --- 0.05206 0.05237 0.05299 0.05342 0.05571 Eigenvalues --- 0.05619 0.05708 0.05893 0.05919 0.05941 Eigenvalues --- 0.06182 0.06395 0.06608 0.06666 0.06767 Eigenvalues --- 0.06815 0.06849 0.06881 0.07021 0.07025 Eigenvalues --- 0.07119 0.07151 0.07171 0.07434 0.07605 Eigenvalues --- 0.07774 0.07962 0.08056 0.08869 0.09320 Eigenvalues --- 0.09378 0.09613 0.09670 0.10084 0.10246 Eigenvalues --- 0.10254 0.10682 0.10713 0.10715 0.10860 Eigenvalues --- 0.11229 0.11469 0.11753 0.12415 0.13203 Eigenvalues --- 0.13758 0.15136 0.15396 0.15693 0.15796 Eigenvalues --- 0.15901 0.15978 0.15999 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 --- 0.16008 0.16038 0.16084 0.16129 0.16356 Eigenvalues --- 0.16634 0.16892 0.17409 0.17783 0.18284 Eigenvalues --- 0.18771 0.18973 0.19279 0.19348 0.19837 Eigenvalues --- 0.20029 0.20165 0.20248 0.20389 0.20620 Eigenvalues --- 0.20699 0.21625 0.22791 0.23194 0.23843 Eigenvalues --- 0.24846 0.24969 0.24984 0.24994 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25230 Eigenvalues --- 0.25440 0.25770 0.25950 0.26073 0.26484 Eigenvalues --- 0.26811 0.27126 0.27415 0.27612 0.27706 Eigenvalues --- 0.27761 0.27855 0.28046 0.28217 0.28301 Eigenvalues --- 0.29377 0.30389 0.30418 0.30460 0.30512 Eigenvalues --- 0.30558 0.30589 0.30613 0.30666 0.30682 Eigenvalues --- 0.30744 0.30758 0.30869 0.30916 0.30953 Eigenvalues --- 0.30994 0.31059 0.31090 0.31266 0.31305 Eigenvalues --- 0.31483 0.31621 0.31757 0.31778 0.31803 Eigenvalues --- 0.31905 0.31923 0.31932 0.31945 0.31963 Eigenvalues --- 0.32644 0.33517 0.33779 0.34608 0.35676 Eigenvalues --- 0.36792 0.38134 0.38740 0.39324 0.40533 Eigenvalues --- 0.40784 0.40979 0.41047 0.41157 0.41211 Eigenvalues --- 0.41333 0.41809 0.41981 0.42711 0.42764 Eigenvalues --- 0.42949 0.43131 0.43588 0.43683 0.43753 Eigenvalues --- 0.43820 0.44150 0.44577 0.45796 0.46357 Eigenvalues --- 0.47642 0.50444 0.51943 0.52195 0.52871 Eigenvalues --- 0.53135 0.53226 0.53529 0.53727 0.53777 Eigenvalues --- 0.53802 0.53872 0.54077 0.54131 0.54415 Eigenvalues --- 0.54900 0.55661 0.87700 0.89884 0.90269 Eigenvalues --- 0.90781 RFO step: Lambda=-2.00551107D-03 EMin= 2.86607123D-03 Quartic linear search produced a step of -0.18807. Iteration 1 RMS(Cart)= 0.09103633 RMS(Int)= 0.00089376 Iteration 2 RMS(Cart)= 0.00283087 RMS(Int)= 0.00007182 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00007181 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007181 ITry= 1 IFail=0 DXMaxC= 4.10D-01 DCOld= 1.00D+10 DXMaxT= 1.04D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52730 0.00068 0.00019 0.00050 0.00069 2.52800 R2 2.61591 0.00069 0.00011 0.00088 0.00099 2.61690 R3 2.84350 0.00158 0.00011 0.00289 0.00300 2.84649 R4 2.88678 0.00004 -0.00012 0.00101 0.00089 2.88767 R5 2.05815 0.00169 0.00202 -0.00090 0.00112 2.05927 R6 2.70402 0.00001 0.00039 -0.00204 -0.00164 2.70237 R7 2.67689 0.00148 0.00059 -0.00005 0.00054 2.67743 R8 2.90069 -0.00013 0.00026 -0.00052 -0.00026 2.90043 R9 2.06527 0.00146 0.00162 -0.00054 0.00108 2.06635 R10 2.67872 0.00019 -0.00012 0.00057 0.00045 2.67917 R11 2.83357 -0.00024 -0.00054 0.00089 0.00034 2.83392 R12 2.08565 0.00066 0.00135 -0.00213 -0.00079 2.08486 R13 2.68046 0.00013 -0.00018 0.00079 0.00060 2.68106 R14 2.04675 0.00069 0.00081 -0.00044 0.00037 2.04712 R15 2.71457 0.00052 0.00054 -0.00146 -0.00092 2.71365 R16 1.83783 -0.00008 -0.00003 -0.00017 -0.00020 1.83763 R17 1.83835 -0.00020 -0.00018 0.00012 -0.00006 1.83829 R18 2.54336 0.00270 0.00086 0.00041 0.00127 2.54463 R19 2.28541 0.00108 0.00106 -0.00213 -0.00107 2.28434 R20 2.71675 0.00059 -0.00001 0.00005 0.00004 2.71679 R21 2.06007 0.00041 0.00119 -0.00180 -0.00061 2.05947 R22 2.05805 0.00131 0.00140 -0.00045 0.00095 2.05900 R23 2.06617 0.00050 0.00102 -0.00135 -0.00033 2.06584 R24 2.89964 0.00016 -0.00024 0.00055 0.00030 2.89994 R25 2.08067 0.00076 0.00146 -0.00223 -0.00077 2.07990 R26 2.69633 -0.00028 -0.00061 0.00144 0.00083 2.69716 R27 2.91660 -0.00207 -0.00138 0.00016 -0.00122 2.91538 R28 2.88589 0.00117 0.00019 0.00187 0.00206 2.88795 R29 2.06459 0.00123 0.00193 -0.00199 -0.00006 2.06453 R30 2.72515 -0.00185 -0.00008 -0.00372 -0.00379 2.72136 R31 2.63021 0.00089 -0.00071 0.00382 0.00311 2.63332 R32 2.94428 -0.00036 0.00074 -0.00400 -0.00325 2.94103 R33 2.05854 0.00140 0.00188 -0.00126 0.00063 2.05917 R34 2.68571 -0.00005 -0.00005 -0.00053 -0.00058 2.68514 R35 2.96238 0.00133 -0.00021 0.00410 0.00389 2.96627 R36 2.07924 0.00062 0.00145 -0.00247 -0.00102 2.07822 R37 2.66239 -0.00014 -0.00009 -0.00029 -0.00037 2.66202 R38 2.06162 0.00118 0.00164 -0.00131 0.00033 2.06194 R39 2.71419 0.00094 -0.00070 0.00456 0.00386 2.71805 R40 1.83416 -0.00022 -0.00013 -0.00011 -0.00023 1.83393 R41 1.83328 -0.00052 -0.00015 -0.00036 -0.00051 1.83277 R42 2.51508 0.00078 0.00089 -0.00187 -0.00099 2.51409 R43 2.28760 0.00058 0.00113 -0.00266 -0.00153 2.28606 R44 1.86361 -0.00102 -0.00021 -0.00094 -0.00115 1.86245 R45 2.90556 -0.00175 -0.00043 -0.00014 -0.00057 2.90499 R46 2.07076 0.00085 0.00161 -0.00211 -0.00050 2.07026 R47 2.70909 0.00042 0.00012 0.00026 0.00037 2.70946 R48 2.87993 0.00021 -0.00070 0.00284 0.00213 2.88206 R49 2.93139 -0.00119 -0.00019 -0.00384 -0.00402 2.92737 R50 2.06518 0.00105 0.00169 -0.00195 -0.00027 2.06491 R51 2.69980 0.00127 -0.00012 0.00147 0.00135 2.70115 R52 2.64201 0.00221 0.00080 0.00056 0.00137 2.64337 R53 2.90107 0.00065 0.00057 -0.00106 -0.00049 2.90058 R54 2.07552 0.00067 0.00133 -0.00180 -0.00047 2.07505 R55 2.67720 -0.00015 -0.00008 -0.00009 -0.00017 2.67703 R56 2.96492 0.00073 0.00026 -0.00035 -0.00008 2.96484 R57 2.05896 0.00153 0.00214 -0.00164 0.00050 2.05946 R58 2.68148 0.00022 -0.00034 0.00114 0.00080 2.68228 R59 2.05241 0.00129 0.00183 -0.00172 0.00011 2.05252 R60 2.70686 0.00341 0.00041 0.00363 0.00404 2.71090 R61 1.84520 -0.00073 -0.00006 -0.00096 -0.00102 1.84419 R62 1.83492 -0.00003 -0.00009 0.00013 0.00004 1.83495 R63 2.52637 0.00176 0.00078 0.00029 0.00107 2.52744 R64 2.29328 0.00132 0.00086 -0.00126 -0.00040 2.29288 R65 2.72782 -0.00040 -0.00035 0.00042 0.00007 2.72789 R66 2.05509 0.00122 0.00136 -0.00047 0.00089 2.05598 R67 2.06158 0.00092 0.00111 -0.00056 0.00055 2.06213 R68 2.06148 0.00097 0.00110 -0.00035 0.00074 2.06222 R69 2.93937 0.00002 -0.00065 0.00197 0.00134 2.94071 R70 2.06332 0.00125 0.00188 -0.00195 -0.00006 2.06326 R71 2.67418 -0.00090 0.00039 -0.00251 -0.00211 2.67207 R72 2.90304 -0.00001 -0.00004 0.00011 0.00007 2.90310 R73 2.93014 -0.00027 -0.00056 0.00119 0.00060 2.93074 R74 2.06037 0.00153 0.00173 -0.00078 0.00095 2.06132 R75 2.73713 -0.00109 -0.00003 -0.00103 -0.00105 2.73608 R76 2.59949 0.00083 0.00059 -0.00067 -0.00008 2.59941 R77 2.91171 -0.00003 0.00038 -0.00395 -0.00360 2.90811 R78 2.07541 0.00064 0.00123 -0.00173 -0.00050 2.07491 R79 2.69341 -0.00020 -0.00042 0.00096 0.00054 2.69395 R80 2.89217 0.00139 0.00054 0.00024 0.00079 2.89296 R81 2.06740 0.00135 0.00178 -0.00142 0.00037 2.06776 R82 2.67361 -0.00065 -0.00015 -0.00095 -0.00111 2.67250 R83 2.07177 0.00083 0.00128 -0.00121 0.00007 2.07184 R84 1.84198 0.00021 -0.00033 0.00146 0.00114 1.84312 R85 1.83454 -0.00023 -0.00015 -0.00004 -0.00019 1.83435 R86 1.84896 -0.00026 -0.00028 0.00054 0.00026 1.84921 R87 2.53898 0.00145 0.00061 0.00036 0.00097 2.53994 R88 2.29361 -0.00077 0.00097 -0.00348 -0.00251 2.29109 R89 2.72555 -0.00043 -0.00025 -0.00006 -0.00031 2.72524 R90 2.06321 0.00094 0.00107 -0.00042 0.00065 2.06386 R91 2.06132 0.00103 0.00110 -0.00023 0.00086 2.06218 R92 2.05593 0.00121 0.00131 -0.00039 0.00092 2.05685 A1 2.17902 -0.00106 0.00005 -0.00309 -0.00305 2.17598 A2 2.12842 -0.00053 -0.00019 -0.00029 -0.00049 2.12793 A3 1.97511 0.00157 0.00013 0.00312 0.00324 1.97835 A4 1.96997 -0.00011 -0.00090 -0.00038 -0.00129 1.96869 A5 1.95178 -0.00017 0.00000 0.00184 0.00184 1.95362 A6 1.84993 -0.00029 -0.00033 0.00266 0.00231 1.85224 A7 1.82958 -0.00016 0.00047 -0.00539 -0.00492 1.82466 A8 1.92808 -0.00021 0.00000 -0.00296 -0.00295 1.92513 A9 1.93655 0.00098 0.00080 0.00428 0.00506 1.94162 A10 1.92906 -0.00012 -0.00004 -0.00002 -0.00007 1.92899 A11 1.89183 0.00012 0.00003 0.00066 0.00070 1.89252 A12 1.95392 -0.00010 -0.00046 0.00064 0.00018 1.95410 A13 1.88078 0.00006 0.00073 0.00023 0.00097 1.88175 A14 1.94817 0.00005 -0.00033 -0.00109 -0.00141 1.94676 A15 1.85629 0.00000 0.00013 -0.00040 -0.00026 1.85603 A16 1.90920 0.00007 -0.00046 0.00402 0.00355 1.91275 A17 1.88879 0.00009 0.00102 -0.00253 -0.00151 1.88728 A18 1.93067 0.00013 -0.00011 0.00046 0.00036 1.93102 A19 1.89606 0.00003 0.00034 -0.00271 -0.00237 1.89369 A20 1.91349 -0.00027 -0.00050 0.00050 0.00000 1.91349 A21 1.92511 -0.00004 -0.00028 0.00022 -0.00007 1.92505 A22 2.11704 0.00047 -0.00026 0.00244 0.00217 2.11921 A23 2.08191 0.00002 0.00074 -0.00176 -0.00102 2.08089 A24 2.08394 -0.00049 -0.00048 -0.00072 -0.00119 2.08275 A25 2.05041 0.00050 0.00046 0.00040 0.00088 2.05129 A26 2.03222 0.00049 0.00133 -0.00503 -0.00370 2.02853 A27 1.86165 0.00039 0.00059 -0.00005 0.00054 1.86219 A28 1.84556 0.00006 -0.00001 0.00018 0.00017 1.84573 A29 2.07066 0.00510 0.00094 0.01092 0.01109 2.08174 A30 2.11117 -0.00132 0.00028 -0.00223 -0.00273 2.10844 A31 2.10136 -0.00378 -0.00134 -0.00886 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1.54431 0.00067 0.00332 -0.00295 0.00037 1.54468 D141 -2.68023 -0.00036 0.00492 -0.01417 -0.00923 -2.68947 D142 1.55282 -0.00051 0.00397 -0.01363 -0.00966 1.54317 D143 -0.59119 0.00037 0.00527 -0.00841 -0.00313 -0.59432 D144 -0.58439 0.00063 -0.00205 0.01488 0.01287 -0.57152 D145 -2.69523 0.00125 -0.00171 0.01790 0.01622 -2.67902 D146 1.50257 -0.00099 -0.00372 0.01423 0.01053 1.51310 D147 -2.63379 0.00188 0.01236 0.00901 0.02135 -2.61244 D148 -0.51375 0.00061 0.01199 0.00175 0.01373 -0.50002 D149 1.50531 0.00291 0.01336 0.00720 0.02058 1.52590 D150 1.00690 -0.00002 -0.00192 0.00052 -0.00141 1.00550 D151 3.09601 -0.00004 -0.00148 -0.00117 -0.00266 3.09336 D152 -1.14666 -0.00056 -0.00318 0.00091 -0.00227 -1.14893 D153 3.05336 0.00012 -0.00111 -0.00265 -0.00376 3.04960 D154 -1.14071 0.00011 -0.00067 -0.00434 -0.00501 -1.14572 D155 0.89980 -0.00041 -0.00237 -0.00226 -0.00463 0.89518 D156 -1.13291 0.00022 -0.00169 -0.00251 -0.00421 -1.13712 D157 0.95620 0.00021 -0.00126 -0.00420 -0.00546 0.95074 D158 2.99671 -0.00031 -0.00295 -0.00212 -0.00508 2.99163 D159 0.93600 -0.00050 0.00615 -0.02791 -0.02176 0.91425 D160 3.05236 0.00002 0.00663 -0.02338 -0.01675 3.03561 D161 -1.17136 0.00031 0.00689 -0.02151 -0.01462 -1.18598 D162 -2.39090 0.00090 -0.00020 -0.00364 -0.00384 -2.39474 D163 -0.35514 0.00041 0.00004 -0.00027 -0.00023 -0.35537 D164 1.75571 0.00018 0.00103 -0.00551 -0.00449 1.75122 D165 1.80908 0.00051 -0.00030 -0.00389 -0.00419 1.80489 D166 -2.43834 0.00002 -0.00007 -0.00052 -0.00059 -2.43893 D167 -0.32750 -0.00021 0.00092 -0.00577 -0.00484 -0.33234 D168 -0.25913 0.00007 0.00082 -0.00934 -0.00853 -0.26766 D169 1.77663 -0.00042 0.00105 -0.00597 -0.00492 1.77171 D170 -2.39571 -0.00066 0.00204 -0.01121 -0.00918 -2.40489 D171 1.80000 0.00096 -0.01232 0.08423 0.07190 1.87190 D172 -0.34515 0.00089 -0.01358 0.08628 0.07272 -0.27244 D173 -2.43061 0.00067 -0.01338 0.08456 0.07117 -2.35944 D174 2.65886 0.00009 -0.00577 0.03387 0.02815 2.68701 D175 -1.55593 -0.00041 -0.00784 0.03553 0.02766 -1.52827 D176 0.57619 0.00101 -0.00672 0.04143 0.03469 0.61088 D177 3.08216 0.00048 -0.00266 0.03383 0.03121 3.11337 D178 0.02296 -0.00037 0.00093 -0.02313 -0.02224 0.00071 D179 -3.12372 -0.00004 -0.00037 0.00057 0.00020 -3.12353 D180 -1.03331 -0.00002 -0.00065 0.00168 0.00103 -1.03228 D181 1.07476 0.00005 -0.00032 0.00108 0.00076 1.07552 D182 -2.62074 0.00150 -0.00517 0.03066 0.02548 -2.59525 D183 1.55522 -0.00089 -0.00381 0.01502 0.01121 1.56643 D184 -0.54646 0.00007 -0.00322 0.01989 0.01666 -0.52980 D185 1.62587 0.00166 -0.00513 0.03261 0.02750 1.65337 D186 -0.48136 -0.00072 -0.00377 0.01697 0.01323 -0.46814 D187 -2.58304 0.00024 -0.00318 0.02184 0.01868 -2.56437 D188 -0.56756 0.00167 -0.00417 0.03046 0.02629 -0.54127 D189 -2.67479 -0.00071 -0.00281 0.01482 0.01202 -2.66277 D190 1.50672 0.00025 -0.00222 0.01968 0.01746 1.52418 D191 -0.63393 0.00060 0.00220 -0.01625 -0.01406 -0.64800 D192 -2.68741 0.00032 0.00172 -0.01387 -0.01215 -2.69956 D193 1.55402 -0.00004 0.00208 -0.01785 -0.01577 1.53825 D194 -1.69621 0.00073 -0.00475 0.07054 0.06577 -1.63045 D195 1.43995 0.00008 -0.01326 0.07573 0.06246 1.50241 D196 0.35285 0.00078 -0.00342 0.06774 0.06431 0.41716 D197 -2.79417 0.00014 -0.01193 0.07293 0.06100 -2.73317 D198 2.37277 0.00055 -0.00403 0.06970 0.06567 2.43845 D199 -0.77425 -0.00009 -0.01255 0.07489 0.06237 -0.71188 D200 1.62466 -0.00001 -0.00136 0.02854 0.02714 1.65180 D201 -0.47804 -0.00005 -0.00172 0.02853 0.02680 -0.45124 D202 -2.55213 0.00005 -0.00166 0.02665 0.02497 -2.52716 D203 -0.45169 -0.00032 -0.00235 0.03040 0.02804 -0.42365 D204 -2.55439 -0.00036 -0.00271 0.03039 0.02770 -2.52669 D205 1.65470 -0.00027 -0.00264 0.02852 0.02587 1.68057 D206 -2.55348 0.00040 -0.00162 0.03400 0.03236 -2.52112 D207 1.62700 0.00035 -0.00198 0.03399 0.03202 1.65903 D208 -0.44709 0.00045 -0.00191 0.03212 0.03020 -0.41690 D209 1.14152 0.00019 0.00151 -0.00720 -0.00578 1.13575 D210 -0.96105 0.00004 0.00113 -0.00699 -0.00589 -0.96694 D211 -3.00291 0.00011 0.00133 -0.00748 -0.00621 -3.00912 D212 0.59057 0.00015 0.00634 -0.01058 -0.00427 0.58630 D213 2.72278 0.00039 0.00626 -0.00780 -0.00155 2.72124 D214 -1.51539 0.00033 0.00689 -0.01198 -0.00505 -1.52045 D215 -0.60357 0.00000 0.00033 -0.03216 -0.03181 -0.63539 D216 1.41667 -0.00014 0.00089 -0.04032 -0.03944 1.37723 D217 -2.85924 -0.00078 0.00035 -0.04305 -0.04269 -2.90193 D218 1.49526 0.00011 0.00027 -0.03137 -0.03111 1.46415 D219 -2.76768 -0.00004 0.00082 -0.03953 -0.03874 -2.80641 D220 -0.76041 -0.00068 0.00028 -0.04226 -0.04199 -0.80240 D221 -2.68944 0.00017 0.00140 -0.03213 -0.03072 -2.72016 D222 -0.66920 0.00002 0.00195 -0.04029 -0.03834 -0.70754 D223 1.33807 -0.00062 0.00142 -0.04302 -0.04160 1.29648 D224 -2.98672 0.00025 -0.00297 0.02424 0.02132 -2.96540 D225 -0.85736 0.00018 -0.00417 0.02105 0.01683 -0.84053 D226 1.23406 0.00026 -0.00274 0.02085 0.01811 1.25217 D227 -0.98398 0.00170 0.00480 0.00747 0.01227 -0.97171 D228 1.08846 0.00017 0.00296 0.00822 0.01114 1.09960 D229 -3.10103 -0.00004 0.00257 0.00372 0.00626 -3.09477 D230 -3.00110 0.00149 0.00423 0.01477 0.01902 -2.98208 D231 -0.92866 -0.00004 0.00239 0.01552 0.01789 -0.91077 D232 1.16504 -0.00025 0.00200 0.01102 0.01301 1.17805 D233 1.24215 0.00201 0.00510 0.01584 0.02096 1.26310 D234 -2.96860 0.00048 0.00327 0.01658 0.01983 -2.94877 D235 -0.87490 0.00026 0.00288 0.01208 0.01495 -0.85995 D236 1.17871 0.00007 0.00611 -0.02317 -0.01708 1.16164 D237 -1.03486 -0.00014 0.00636 -0.03023 -0.02384 -1.05870 D238 -3.08704 0.00009 0.00644 -0.02714 -0.02070 -3.10774 D239 3.12849 -0.00037 -0.00310 -0.00309 -0.00622 3.12226 D240 -0.00777 0.00026 0.00518 -0.00818 -0.00297 -0.01074 D241 -1.07818 0.00002 -0.00076 0.00349 0.00273 -1.07545 D242 1.02758 0.00002 -0.00038 0.00223 0.00185 1.02943 D243 3.11698 0.00002 -0.00047 0.00256 0.00209 3.11907 Item Value Threshold Converged? Maximum Force 0.005315 0.000450 NO RMS Force 0.000885 0.000300 NO Maximum Displacement 0.410260 0.001800 NO RMS Displacement 0.091414 0.001200 NO Predicted change in Energy=-1.223921D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:20:07 2014, MaxMem= 1048576000 cpu: 3.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.106530 -0.504791 -0.664328 2 6 0 5.537561 0.682254 0.722250 3 6 0 5.707626 1.847436 -0.251654 4 6 0 5.805720 1.332928 -1.694358 5 6 0 6.779606 0.194268 -1.757047 6 1 0 6.643273 2.361704 -0.015509 7 1 0 4.811587 0.960237 -1.994334 8 1 0 7.208507 -0.085261 -2.711731 9 1 0 5.570089 0.995677 1.765417 10 8 0 6.594301 -0.273608 0.601316 11 8 0 4.281308 0.099410 0.423009 12 8 0 4.676671 2.810504 -0.111407 13 1 0 3.839560 2.318267 -0.060733 14 8 0 6.226856 2.369052 -2.567265 15 1 0 5.627630 3.116518 -2.398371 16 6 0 8.044076 -1.682288 -0.723055 17 8 0 8.976990 -1.829695 0.236718 18 8 0 7.916553 -2.533406 -1.571926 19 6 0 9.363956 -0.752576 1.106742 20 1 0 8.670576 -0.657685 1.942168 21 1 0 10.354745 -1.025025 1.469071 22 1 0 9.423230 0.194165 0.563375 23 6 0 2.706396 -0.491994 2.169422 24 6 0 1.421186 -0.747754 0.096626 25 6 0 1.893646 -2.201096 0.087439 26 6 0 3.414292 -2.208875 0.418694 27 6 0 3.859612 -0.973740 1.278944 28 1 0 2.548996 -1.253659 2.948199 29 1 0 1.768244 -2.637806 -0.902980 30 1 0 3.586924 -3.109636 1.025542 31 1 0 4.691400 -1.252921 1.927603 32 1 0 2.087183 -0.154633 -0.534424 33 8 0 1.486252 -0.284440 1.458586 34 8 0 0.145464 -0.456548 -0.382499 35 8 0 1.141060 -3.011675 0.979385 36 1 0 1.062975 -2.540868 1.824410 37 8 0 4.073601 -2.277059 -0.824301 38 1 0 5.024365 -2.119956 -0.714800 39 6 0 3.058637 0.821048 2.898755 40 8 0 2.159096 1.796137 2.798801 41 8 0 4.094221 0.932177 3.514115 42 6 0 -2.021551 0.245969 0.326612 43 6 0 -3.585705 -0.766416 -1.160576 44 6 0 -3.154510 -2.068224 -0.440114 45 6 0 -1.623540 -2.164033 -0.385947 46 6 0 -1.012359 -0.913579 0.338168 47 1 0 -2.771875 0.049151 1.100221 48 1 0 -3.526833 -2.912348 -1.035584 49 1 0 -1.351588 -3.062261 0.168070 50 1 0 -0.753724 -1.145586 1.367246 51 1 0 -3.613962 -0.903613 -2.244266 52 8 0 -2.654575 0.299141 -0.958763 53 8 0 -4.855365 -0.446023 -0.668654 54 8 0 -3.636523 -2.129511 0.890575 55 1 0 -4.599144 -1.971097 0.865086 56 8 0 -1.120757 -2.305975 -1.705704 57 1 0 -0.704958 -1.461969 -1.945782 58 6 0 -1.386955 1.589562 0.670184 59 8 0 -1.851424 2.586056 -0.091446 60 8 0 -0.574365 1.736802 1.559121 61 6 0 -1.324028 3.898107 0.198695 62 1 0 -1.824296 4.567799 -0.497682 63 1 0 -1.541919 4.173422 1.231901 64 1 0 -0.244279 3.913324 0.041194 65 6 0 -7.222943 -0.105695 -1.030918 66 6 0 -6.810804 1.410151 0.805768 67 6 0 -5.757440 2.239618 0.026259 68 6 0 -5.629913 1.766476 -1.432546 69 6 0 -5.785826 0.245697 -1.513451 70 1 0 -7.876224 -0.087533 -1.905553 71 1 0 -4.784900 2.134939 0.525061 72 1 0 -6.477928 2.197647 -1.973161 73 1 0 -5.647842 -0.097938 -2.545390 74 1 0 -6.333160 0.590281 1.343846 75 8 0 -7.759204 0.842622 -0.129527 76 8 0 -7.504280 2.173991 1.715588 77 1 0 -7.588098 3.064835 1.327452 78 8 0 -6.168464 3.604354 0.054999 79 1 0 -5.597625 4.085751 -0.565201 80 8 0 -4.475571 2.290338 -2.059525 81 1 0 -3.689420 1.903397 -1.623833 82 6 0 -7.258724 -1.522716 -0.438589 83 8 0 -7.609938 -2.416124 -1.379345 84 8 0 -7.000001 -1.811641 0.710099 85 1 0 1.387588 1.494475 2.264835 86 6 0 -7.654158 -3.791204 -0.946964 87 1 0 -6.666985 -4.118480 -0.613550 88 1 0 -8.363996 -3.905326 -0.126016 89 1 0 -7.974097 -4.361362 -1.817170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1286735 0.0235887 0.0221153 Leave Link 202 at Thu Mar 27 11:20:07 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7806.6622316371 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 11:20:07 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= 841 RedAO= T EigKep= 1.06D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 741 741 741 741 741 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:20:10 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:20:10 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.006920 0.003873 -0.001605 Rot= 1.000000 -0.000064 -0.000025 -0.000034 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= -2856.86205134617 Leave Link 401 at Thu Mar 27 11:20:15 2014, MaxMem= 1048576000 cpu: 43.8 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 670000000 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= -2856.93252506495 DIIS: error= 1.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93252506495 IErMin= 1 ErrMin= 1.79D-03 ErrMax= 1.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-02 BMatP= 1.42D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.79D-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=2.51D-04 MaxDP=1.41D-02 OVMax= 1.54D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.51D-04 CP: 1.00D+00 E= -2856.95792153766 Delta-E= -0.025396472707 Rises=F Damp=F DIIS: error= 2.85D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95792153766 IErMin= 2 ErrMin= 2.85D-04 ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-04 BMatP= 1.42D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: -0.475D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.473D-01 0.105D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.54D-05 MaxDP=3.77D-03 DE=-2.54D-02 OVMax= 9.53D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.34D-05 CP: 1.00D+00 1.06D+00 E= -2856.95767473572 Delta-E= 0.000246801939 Rises=F Damp=F DIIS: error= 6.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95792153766 IErMin= 2 ErrMin= 2.85D-04 ErrMax= 6.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-04 BMatP= 3.38D-04 IDIUse=3 WtCom= 2.83D-01 WtEn= 7.17D-01 Coeff-Com: -0.486D-01 0.675D+00 0.374D+00 Coeff-En: 0.000D+00 0.630D+00 0.370D+00 Coeff: -0.138D-01 0.643D+00 0.371D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.52D-05 MaxDP=3.35D-03 DE= 2.47D-04 OVMax= 8.04D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.47D-05 CP: 1.00D+00 1.08D+00 4.08D-01 E= -2856.95832470407 Delta-E= -0.000649968355 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95832470407 IErMin= 4 ErrMin= 1.50D-04 ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-05 BMatP= 3.38D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03 Coeff-Com: -0.192D-01 0.218D+00 0.206D+00 0.595D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.192D-01 0.218D+00 0.206D+00 0.595D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.70D-06 MaxDP=1.06D-03 DE=-6.50D-04 OVMax= 1.57D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.83D-06 CP: 1.00D+00 1.08D+00 4.64D-01 7.35D-01 E= -2856.95834806112 Delta-E= -0.000023357050 Rises=F Damp=F DIIS: error= 5.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95834806112 IErMin= 5 ErrMin= 5.55D-05 ErrMax= 5.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-06 BMatP= 3.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-02 0.548D-01 0.839D-01 0.376D+00 0.491D+00 Coeff: -0.602D-02 0.548D-01 0.839D-01 0.376D+00 0.491D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=3.77D-04 DE=-2.34D-05 OVMax= 5.02D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.95829136023 Delta-E= 0.000056700886 Rises=F Damp=F DIIS: error= 6.59D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95829136023 IErMin= 1 ErrMin= 6.59D-05 ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-06 BMatP= 7.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=3.77D-04 DE= 5.67D-05 OVMax= 3.62D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -2856.95829708073 Delta-E= -0.000005720496 Rises=F Damp=F DIIS: error= 2.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95829708073 IErMin= 2 ErrMin= 2.95D-05 ErrMax= 2.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 7.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D+00 0.784D+00 Coeff: 0.216D+00 0.784D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.05D-06 MaxDP=3.81D-04 DE=-5.72D-06 OVMax= 5.51D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.05D-06 CP: 1.00D+00 1.00D+00 E= -2856.95829559137 Delta-E= 0.000001489358 Rises=F Damp=F DIIS: error= 4.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95829708073 IErMin= 2 ErrMin= 2.95D-05 ErrMax= 4.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-06 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-02 0.602D+00 0.401D+00 Coeff: -0.277D-02 0.602D+00 0.401D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=2.46D-04 DE= 1.49D-06 OVMax= 3.70D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.47D-07 CP: 1.00D+00 1.01D+00 4.18D-01 E= -2856.95829827945 Delta-E= -0.000002688073 Rises=F Damp=F DIIS: error= 3.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95829827945 IErMin= 4 ErrMin= 3.44D-06 ErrMax= 3.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-08 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-02 0.344D+00 0.239D+00 0.422D+00 Coeff: -0.573D-02 0.344D+00 0.239D+00 0.422D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=1.73D-05 DE=-2.69D-06 OVMax= 3.23D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 1.00D+00 1.01D+00 4.19D-01 5.39D-01 E= -2856.95829831094 Delta-E= -0.000000031494 Rises=F Damp=F DIIS: error= 6.21D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95829831094 IErMin= 5 ErrMin= 6.21D-07 ErrMax= 6.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 4.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-02 0.138D+00 0.973D-01 0.225D+00 0.543D+00 Coeff: -0.277D-02 0.138D+00 0.973D-01 0.225D+00 0.543D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.15D-08 MaxDP=4.40D-06 DE=-3.15D-08 OVMax= 1.21D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.07D-08 CP: 1.00D+00 1.01D+00 4.20D-01 5.59D-01 7.62D-01 E= -2856.95829831232 Delta-E= -0.000000001382 Rises=F Damp=F DIIS: error= 3.44D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95829831232 IErMin= 6 ErrMin= 3.44D-07 ErrMax= 3.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.664D-03 0.260D-01 0.189D-01 0.596D-01 0.282D+00 0.614D+00 Coeff: -0.664D-03 0.260D-01 0.189D-01 0.596D-01 0.282D+00 0.614D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=2.36D-06 DE=-1.38D-09 OVMax= 6.87D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.01D+00 4.20D-01 5.64D-01 8.20D-01 CP: 7.81D-01 E= -2856.95829831248 Delta-E= -0.000000000158 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95829831248 IErMin= 7 ErrMin= 1.73D-07 ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-11 BMatP= 1.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-04-0.335D-02-0.200D-02 0.513D-02 0.100D+00 0.387D+00 Coeff-Com: 0.514D+00 Coeff: -0.329D-04-0.335D-02-0.200D-02 0.513D-02 0.100D+00 0.387D+00 Coeff: 0.514D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.01D-09 MaxDP=9.96D-07 DE=-1.58D-10 OVMax= 2.64D-06 SCF Done: E(RB3LYP) = -2856.95829831 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0086 KE= 2.832589146148D+03 PE=-2.230421369858D+04 EE= 8.808004022480D+03 Leave Link 502 at Thu Mar 27 11:23:23 2014, MaxMem= 1048576000 cpu: 1495.8 (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 Thu Mar 27 11:23:24 2014, MaxMem= 1048576000 cpu: 4.6 (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 Thu Mar 27 11:23:24 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 Thu Mar 27 11:24:20 2014, MaxMem= 1048576000 cpu: 446.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.03528690D-01 5.18338619D-01-4.83895016D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001318327 0.001406162 -0.001056373 2 6 0.001586268 0.000371693 -0.000330807 3 6 -0.000242702 -0.000804609 -0.000491879 4 6 0.000149087 -0.000379065 0.000331897 5 6 -0.000101709 0.000625724 0.000740010 6 1 0.000832987 0.000485345 0.000483688 7 1 -0.000926514 -0.000210073 -0.000399260 8 1 0.000123539 0.000183481 -0.000728470 9 1 0.000405228 0.000640549 0.000664006 10 8 0.001288385 -0.000185050 -0.000701366 11 8 -0.000412800 -0.000838547 -0.001705291 12 8 -0.000267315 -0.000207404 0.000004690 13 1 0.000082605 0.000165453 -0.000057267 14 8 0.000166863 0.000121379 -0.000065182 15 1 -0.000007103 -0.000229292 -0.000106486 16 6 -0.005822155 -0.002325497 0.006262614 17 8 0.001323796 0.000789951 -0.000502915 18 8 0.001367030 -0.000483332 -0.004027990 19 6 0.000262712 -0.000030486 -0.001041657 20 1 -0.000772735 -0.000097691 0.000688655 21 1 0.000904400 0.000126285 0.000472442 22 1 -0.000201779 0.000683209 -0.000278488 23 6 0.000582785 -0.000237832 -0.000044052 24 6 0.001968346 0.000351275 0.001321490 25 6 -0.000151240 0.000555379 0.001099684 26 6 -0.000803705 0.000325733 0.000058758 27 6 -0.000442177 0.001405154 -0.000193701 28 1 -0.000712408 -0.000222773 0.000641152 29 1 -0.000413874 -0.000352883 -0.001182190 30 1 0.000770329 -0.000576280 0.000302204 31 1 0.000729782 -0.000847527 0.000510270 32 1 0.000873366 0.000434537 -0.001173215 33 8 -0.001948709 -0.001113874 0.000034425 34 8 -0.001189261 -0.000045379 0.000235454 35 8 0.000378069 -0.000285436 0.000435186 36 1 -0.000214280 0.000300971 0.000066764 37 8 0.000223673 0.001281525 -0.000387196 38 1 0.000700376 -0.000813606 0.000143805 39 6 -0.001404915 -0.001278984 -0.002145513 40 8 -0.000622911 0.000411993 -0.000454795 41 8 0.001574009 0.000163262 0.002341289 42 6 -0.000947693 0.000559625 -0.000992511 43 6 0.002409605 -0.000552706 0.000063636 44 6 0.000647098 0.000687888 -0.000798603 45 6 0.000352334 0.001277838 -0.000107106 46 6 -0.000633213 0.000621008 -0.001142506 47 1 -0.000792196 -0.000685313 0.000849556 48 1 -0.000453053 -0.000816577 -0.000395509 49 1 0.000704200 -0.001105750 0.001245214 50 1 0.000463964 -0.000249289 0.001076733 51 1 0.000430328 -0.000335201 -0.001001965 52 8 -0.001767910 0.001020690 0.001211533 53 8 -0.001458840 0.000442208 0.001922579 54 8 -0.000599986 -0.000210540 0.000177862 55 1 0.000488602 0.000268271 0.000384806 56 8 -0.002137058 0.000524469 -0.001030152 57 1 0.001393721 -0.000201989 0.000593183 58 6 0.002994199 -0.001483402 -0.004469100 59 8 -0.001427350 0.001077737 0.000138062 60 8 -0.001182552 0.000681233 0.002137468 61 6 -0.000136300 -0.000837669 0.000259311 62 1 -0.000481772 0.000490808 -0.000591715 63 1 -0.000169704 0.000266566 0.000626782 64 1 0.000743823 -0.000058837 -0.000131862 65 6 0.000432775 0.000203078 0.001235944 66 6 -0.000670058 0.000030346 -0.001210436 67 6 0.000167330 0.001004417 -0.000855036 68 6 -0.000638556 -0.000479506 0.001508995 69 6 0.000134979 -0.000258285 -0.000809793 70 1 -0.001275028 -0.000061029 -0.000734540 71 1 0.000699363 -0.000295369 0.000662472 72 1 -0.000881520 0.000281072 -0.000714942 73 1 0.000050316 0.000024012 -0.000821711 74 1 0.000368744 -0.000749122 0.000927527 75 8 0.000643655 0.000292567 -0.000594202 76 8 0.000090805 0.000742640 0.000503259 77 1 -0.000197372 -0.000657800 0.000001192 78 8 0.000347283 -0.000017780 0.000572654 79 1 -0.000104356 -0.000291321 -0.000531816 80 8 0.001509058 -0.000635283 0.000563277 81 1 0.000105334 0.000007622 0.000134330 82 6 -0.000792720 0.001642092 0.000405256 83 8 0.000497648 -0.001318089 -0.001049691 84 8 0.000518211 -0.000335857 0.000552955 85 1 -0.000431378 -0.000102704 0.000550485 86 6 0.000085631 0.000863527 -0.000023671 87 1 0.000681597 -0.000194541 0.000214448 88 1 -0.000486609 -0.000065462 0.000545826 89 1 -0.000249054 -0.000273735 -0.000822867 ------------------------------------------------------------------- Cartesian Forces: Max 0.006262614 RMS 0.001037663 Leave Link 716 at Thu Mar 27 11:24:20 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 0.004766789 RMS 0.000762373 Search for a local minimum. Step number 10 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .76237D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -5.57D-04 DEPred=-1.22D-03 R= 4.55D-01 Trust test= 4.55D-01 RLast= 3.63D-01 DXMaxT set to 1.04D+00 ITU= 0 1 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00247 0.00309 0.00315 0.00386 0.00497 Eigenvalues --- 0.00538 0.00560 0.00590 0.00668 0.00702 Eigenvalues --- 0.00754 0.00961 0.00980 0.01006 0.01030 Eigenvalues --- 0.01111 0.01192 0.01280 0.01299 0.01326 Eigenvalues --- 0.01336 0.01362 0.01379 0.01419 0.01428 Eigenvalues --- 0.01455 0.01481 0.01513 0.01534 0.01546 Eigenvalues --- 0.01564 0.01566 0.01607 0.01661 0.01717 Eigenvalues --- 0.01835 0.02121 0.02154 0.02198 0.02265 Eigenvalues --- 0.02308 0.02496 0.02945 0.03067 0.03109 Eigenvalues --- 0.03156 0.03281 0.03468 0.03695 0.03803 Eigenvalues --- 0.03893 0.04248 0.04325 0.04499 0.04563 Eigenvalues --- 0.04601 0.04698 0.04758 0.04821 0.04836 Eigenvalues --- 0.04897 0.04975 0.05011 0.05030 0.05191 Eigenvalues --- 0.05218 0.05241 0.05301 0.05338 0.05551 Eigenvalues --- 0.05610 0.05711 0.05902 0.05914 0.05962 Eigenvalues --- 0.06167 0.06389 0.06614 0.06682 0.06779 Eigenvalues --- 0.06806 0.06838 0.06890 0.07024 0.07032 Eigenvalues --- 0.07130 0.07157 0.07192 0.07616 0.07754 Eigenvalues --- 0.07830 0.07975 0.08183 0.08784 0.09322 Eigenvalues --- 0.09348 0.09636 0.09690 0.10098 0.10249 Eigenvalues --- 0.10258 0.10674 0.10710 0.10739 0.10900 Eigenvalues --- 0.11226 0.11452 0.11775 0.12446 0.13211 Eigenvalues --- 0.13937 0.15178 0.15427 0.15686 0.15828 Eigenvalues --- 0.15894 0.15974 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16022 0.16029 0.16101 0.16120 0.16341 Eigenvalues --- 0.16822 0.17145 0.17456 0.17880 0.18229 Eigenvalues --- 0.18661 0.18955 0.19189 0.19336 0.19933 Eigenvalues --- 0.20061 0.20132 0.20265 0.20379 0.20587 Eigenvalues --- 0.20787 0.21680 0.22496 0.23434 0.23812 Eigenvalues --- 0.24742 0.24934 0.24981 0.24986 0.24995 Eigenvalues --- 0.24998 0.25000 0.25000 0.25005 0.25174 Eigenvalues --- 0.25547 0.25879 0.26056 0.26328 0.26548 Eigenvalues --- 0.26862 0.27184 0.27433 0.27571 0.27752 Eigenvalues --- 0.27852 0.27907 0.28115 0.28207 0.28455 Eigenvalues --- 0.28904 0.30380 0.30418 0.30457 0.30512 Eigenvalues --- 0.30544 0.30575 0.30623 0.30657 0.30681 Eigenvalues --- 0.30726 0.30759 0.30866 0.30916 0.30949 Eigenvalues --- 0.30993 0.31059 0.31087 0.31266 0.31306 Eigenvalues --- 0.31416 0.31569 0.31704 0.31770 0.31802 Eigenvalues --- 0.31885 0.31923 0.31931 0.31945 0.31958 Eigenvalues --- 0.32649 0.33517 0.33741 0.35139 0.35848 Eigenvalues --- 0.36978 0.38093 0.39204 0.39500 0.40600 Eigenvalues --- 0.40789 0.40988 0.41104 0.41120 0.41233 Eigenvalues --- 0.41324 0.41807 0.41986 0.42694 0.42764 Eigenvalues --- 0.43042 0.43275 0.43606 0.43685 0.43753 Eigenvalues --- 0.43932 0.44141 0.44516 0.45783 0.47305 Eigenvalues --- 0.49057 0.50564 0.51747 0.52303 0.52613 Eigenvalues --- 0.53168 0.53222 0.53543 0.53750 0.53768 Eigenvalues --- 0.53806 0.53870 0.54095 0.54146 0.54394 Eigenvalues --- 0.55107 0.55448 0.87725 0.89890 0.90234 Eigenvalues --- 0.90779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-6.89744991D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 5.57D-04 SmlDif= 1.00D-05 RMS Error= 0.2456674690D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.67668 0.32332 Iteration 1 RMS(Cart)= 0.08248280 RMS(Int)= 0.00251563 Iteration 2 RMS(Cart)= 0.00588740 RMS(Int)= 0.00009675 Iteration 3 RMS(Cart)= 0.00001895 RMS(Int)= 0.00009649 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009649 ITry= 1 IFail=0 DXMaxC= 5.12D-01 DCOld= 1.00D+10 DXMaxT= 1.04D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52800 0.00012 -0.00022 0.00149 0.00128 2.52928 R2 2.61690 -0.00099 -0.00032 0.00053 0.00020 2.61710 R3 2.84649 -0.00085 -0.00097 0.00197 0.00100 2.84750 R4 2.88767 -0.00023 -0.00029 -0.00047 -0.00077 2.88691 R5 2.05927 0.00083 -0.00036 0.00740 0.00704 2.06631 R6 2.70237 -0.00016 0.00053 -0.00218 -0.00167 2.70070 R7 2.67743 0.00154 -0.00017 0.00434 0.00417 2.68160 R8 2.90043 0.00012 0.00009 0.00124 0.00133 2.90176 R9 2.06635 0.00105 -0.00035 0.00686 0.00651 2.07286 R10 2.67917 0.00010 -0.00015 0.00000 -0.00015 2.67903 R11 2.83392 -0.00057 -0.00011 -0.00074 -0.00083 2.83309 R12 2.08486 0.00101 0.00025 0.00335 0.00360 2.08846 R13 2.68106 0.00007 -0.00020 0.00038 0.00019 2.68125 R14 2.04712 0.00064 -0.00012 0.00337 0.00324 2.05036 R15 2.71365 0.00128 0.00030 0.00294 0.00324 2.71689 R16 1.83763 -0.00016 0.00007 -0.00058 -0.00051 1.83711 R17 1.83829 -0.00019 0.00002 -0.00064 -0.00062 1.83767 R18 2.54463 0.00042 -0.00041 0.00483 0.00442 2.54905 R19 2.28434 0.00302 0.00035 0.00338 0.00373 2.28807 R20 2.71679 0.00047 -0.00001 0.00203 0.00202 2.71881 R21 2.05947 0.00101 0.00020 0.00329 0.00349 2.06295 R22 2.05900 0.00095 -0.00031 0.00587 0.00557 2.06456 R23 2.06584 0.00072 0.00011 0.00266 0.00276 2.06861 R24 2.89994 0.00194 -0.00010 0.00655 0.00645 2.90639 R25 2.07990 0.00071 0.00025 0.00267 0.00292 2.08282 R26 2.69716 0.00089 -0.00027 0.00157 0.00128 2.69844 R27 2.91538 -0.00075 0.00039 -0.00736 -0.00696 2.90841 R28 2.88795 -0.00015 -0.00067 0.00286 0.00220 2.89014 R29 2.06453 0.00145 0.00002 0.00619 0.00621 2.07075 R30 2.72136 -0.00070 0.00123 -0.00654 -0.00533 2.71603 R31 2.63332 0.00176 -0.00101 0.00867 0.00766 2.64099 R32 2.94103 0.00009 0.00105 -0.00273 -0.00166 2.93937 R33 2.05917 0.00126 -0.00020 0.00705 0.00684 2.06601 R34 2.68514 0.00022 0.00019 -0.00148 -0.00129 2.68385 R35 2.96627 -0.00074 -0.00126 0.00535 0.00410 2.97037 R36 2.07822 0.00076 0.00033 0.00295 0.00328 2.08149 R37 2.66202 0.00062 0.00012 -0.00040 -0.00028 2.66173 R38 2.06194 0.00108 -0.00011 0.00553 0.00542 2.06737 R39 2.71805 0.00000 -0.00125 0.00647 0.00522 2.72327 R40 1.83393 0.00022 0.00008 -0.00017 -0.00009 1.83384 R41 1.83277 0.00057 0.00017 -0.00042 -0.00025 1.83251 R42 2.51409 0.00093 0.00032 0.00191 0.00223 2.51632 R43 2.28606 0.00255 0.00050 0.00229 0.00279 2.28885 R44 1.86245 0.00007 0.00037 -0.00196 -0.00159 1.86087 R45 2.90499 0.00128 0.00018 0.00086 0.00104 2.90603 R46 2.07026 0.00127 0.00016 0.00485 0.00501 2.07527 R47 2.70946 -0.00182 -0.00012 -0.00230 -0.00244 2.70702 R48 2.88206 -0.00020 -0.00069 0.00036 -0.00033 2.88173 R49 2.92737 -0.00082 0.00130 -0.00736 -0.00605 2.92132 R50 2.06491 0.00102 0.00009 0.00453 0.00461 2.06953 R51 2.70115 -0.00151 -0.00044 0.00158 0.00113 2.70228 R52 2.64337 0.00091 -0.00044 0.00466 0.00422 2.64759 R53 2.90058 -0.00025 0.00016 -0.00092 -0.00075 2.89983 R54 2.07505 0.00100 0.00015 0.00413 0.00428 2.07933 R55 2.67703 0.00056 0.00005 0.00082 0.00087 2.67790 R56 2.96484 0.00013 0.00003 0.00087 0.00092 2.96575 R57 2.05946 0.00172 -0.00016 0.00859 0.00843 2.06789 R58 2.68228 0.00011 -0.00026 0.00044 0.00018 2.68246 R59 2.05252 0.00118 -0.00004 0.00532 0.00529 2.05781 R60 2.71090 -0.00074 -0.00131 0.00669 0.00539 2.71629 R61 1.84419 -0.00045 0.00033 -0.00227 -0.00195 1.84224 R62 1.83495 0.00027 -0.00001 0.00013 0.00011 1.83507 R63 2.52744 0.00104 -0.00035 0.00429 0.00395 2.53139 R64 2.29288 0.00086 0.00013 0.00243 0.00256 2.29544 R65 2.72789 -0.00011 -0.00002 -0.00037 -0.00039 2.72750 R66 2.05598 0.00090 -0.00029 0.00552 0.00523 2.06121 R67 2.06213 0.00069 -0.00018 0.00403 0.00386 2.06599 R68 2.06222 0.00075 -0.00024 0.00446 0.00422 2.06644 R69 2.94071 -0.00019 -0.00043 0.00304 0.00260 2.94331 R70 2.06326 0.00135 0.00002 0.00662 0.00664 2.06990 R71 2.67207 -0.00008 0.00068 -0.00525 -0.00457 2.66749 R72 2.90310 -0.00036 -0.00002 -0.00114 -0.00116 2.90194 R73 2.93074 0.00049 -0.00019 0.00071 0.00048 2.93122 R74 2.06132 0.00118 -0.00031 0.00722 0.00692 2.06824 R75 2.73608 0.00041 0.00034 -0.00120 -0.00080 2.73528 R76 2.59941 0.00043 0.00003 0.00150 0.00152 2.60093 R77 2.90811 -0.00060 0.00116 -0.00518 -0.00407 2.90404 R78 2.07491 0.00095 0.00016 0.00365 0.00381 2.07872 R79 2.69395 -0.00037 -0.00018 -0.00005 -0.00022 2.69373 R80 2.89296 -0.00094 -0.00026 0.00125 0.00104 2.89400 R81 2.06776 0.00115 -0.00012 0.00644 0.00632 2.07408 R82 2.67250 0.00078 0.00036 -0.00182 -0.00147 2.67104 R83 2.07184 0.00077 -0.00002 0.00415 0.00412 2.07596 R84 1.84312 -0.00058 -0.00037 0.00048 0.00011 1.84323 R85 1.83435 0.00013 0.00006 -0.00039 -0.00033 1.83402 R86 1.84921 0.00014 -0.00008 0.00017 0.00009 1.84930 R87 2.53994 0.00131 -0.00031 0.00480 0.00449 2.54443 R88 2.29109 0.00071 0.00081 -0.00129 -0.00047 2.29062 R89 2.72524 -0.00034 0.00010 -0.00137 -0.00127 2.72397 R90 2.06386 0.00074 -0.00021 0.00432 0.00411 2.06797 R91 2.06218 0.00073 -0.00028 0.00464 0.00437 2.06655 R92 2.05685 0.00087 -0.00030 0.00548 0.00518 2.06203 A1 2.17598 0.00051 0.00098 -0.00349 -0.00260 2.17337 A2 2.12793 0.00108 0.00016 0.00283 0.00299 2.13092 A3 1.97835 -0.00159 -0.00105 -0.00003 -0.00107 1.97728 A4 1.96869 -0.00012 0.00042 -0.00188 -0.00145 1.96723 A5 1.95362 0.00025 -0.00059 -0.00205 -0.00274 1.95088 A6 1.85224 -0.00067 -0.00075 -0.00212 -0.00282 1.84942 A7 1.82466 0.00014 0.00159 -0.00358 -0.00196 1.82270 A8 1.92513 0.00111 0.00095 0.00400 0.00494 1.93007 A9 1.94162 -0.00068 -0.00164 0.00602 0.00440 1.94602 A10 1.92899 -0.00011 0.00002 -0.00210 -0.00214 1.92685 A11 1.89252 -0.00023 -0.00023 -0.00001 -0.00022 1.89230 A12 1.95410 0.00025 -0.00006 0.00026 0.00021 1.95432 A13 1.88175 0.00044 -0.00031 0.00550 0.00519 1.88694 A14 1.94676 -0.00032 0.00046 -0.00435 -0.00387 1.94289 A15 1.85603 -0.00001 0.00009 0.00121 0.00129 1.85732 A16 1.91275 -0.00001 -0.00115 0.00446 0.00327 1.91601 A17 1.88728 0.00006 0.00049 0.00052 0.00102 1.88830 A18 1.93102 0.00014 -0.00012 0.00090 0.00080 1.93182 A19 1.89369 -0.00004 0.00077 -0.00332 -0.00256 1.89114 A20 1.91349 -0.00008 0.00000 -0.00150 -0.00148 1.91201 A21 1.92505 -0.00007 0.00002 -0.00107 -0.00106 1.92399 A22 2.11921 -0.00019 -0.00070 0.00268 0.00192 2.12113 A23 2.08089 0.00050 0.00033 0.00077 0.00111 2.08201 A24 2.08275 -0.00032 0.00038 -0.00365 -0.00325 2.07950 A25 2.05129 -0.00035 -0.00028 -0.00272 -0.00317 2.04811 A26 2.02853 0.00344 0.00119 0.00684 0.00804 2.03656 A27 1.86219 0.00018 -0.00018 0.00426 0.00409 1.86628 A28 1.84573 -0.00010 -0.00005 -0.00022 -0.00027 1.84546 A29 2.08174 -0.00160 -0.00359 0.01671 0.01225 2.09399 A30 2.10844 0.00063 0.00088 -0.00037 -0.00036 2.10808 A31 2.09040 0.00123 0.00354 -0.01200 -0.00933 2.08106 A32 2.13625 -0.00188 -0.00247 0.00865 0.00617 2.14243 A33 1.93680 -0.00055 0.00028 -0.00373 -0.00345 1.93335 A34 1.83243 0.00076 0.00118 -0.00090 0.00028 1.83271 A35 1.94190 0.00000 -0.00002 -0.00009 -0.00011 1.94179 A36 1.92346 -0.00004 -0.00046 0.00137 0.00091 1.92437 A37 1.91783 -0.00007 -0.00065 0.00193 0.00129 1.91912 A38 1.90979 -0.00006 -0.00027 0.00137 0.00110 1.91088 A39 1.87634 -0.00012 -0.00014 0.00594 0.00579 1.88212 A40 1.98131 -0.00003 -0.00155 0.00883 0.00725 1.98856 A41 1.94973 0.00200 0.00146 0.00005 0.00152 1.95125 A42 1.90792 0.00018 0.00016 -0.00485 -0.00473 1.90319 A43 1.86203 -0.00069 -0.00175 0.00575 0.00395 1.86598 A44 1.88269 -0.00139 0.00175 -0.01574 -0.01396 1.86873 A45 1.90113 0.00008 -0.00140 0.00823 0.00682 1.90795 A46 1.87306 -0.00072 -0.00066 -0.00586 -0.00661 1.86644 A47 2.07110 -0.00029 -0.00086 0.00308 0.00218 2.07328 A48 1.92205 0.00082 -0.00050 0.01068 0.01022 1.93227 A49 1.81938 -0.00009 0.00033 0.00056 0.00089 1.82026 A50 1.87476 0.00034 0.00313 -0.01549 -0.01237 1.86240 A51 1.88130 0.00047 -0.00061 -0.00021 -0.00086 1.88045 A52 1.92946 -0.00016 -0.00055 0.00249 0.00195 1.93141 A53 1.95518 -0.00024 -0.00019 0.00060 0.00040 1.95558 A54 1.87958 -0.00017 0.00098 -0.00018 0.00080 1.88038 A55 1.96173 -0.00017 0.00049 -0.00452 -0.00401 1.95772 A56 1.85560 0.00025 -0.00007 0.00192 0.00184 1.85744 A57 1.97133 0.00020 -0.00063 -0.00105 -0.00169 1.96965 A58 1.84930 0.00001 0.00038 0.00308 0.00347 1.85277 A59 1.84391 0.00053 0.00233 -0.00962 -0.00728 1.83663 A60 1.87292 0.00016 -0.00038 0.00372 0.00335 1.87627 A61 1.97022 -0.00076 -0.00133 0.00575 0.00439 1.97461 A62 1.95389 -0.00010 -0.00028 -0.00222 -0.00249 1.95140 A63 1.90917 0.00268 0.00180 0.00181 0.00363 1.91280 A64 1.92271 -0.00220 -0.00232 0.00135 -0.00099 1.92171 A65 1.89831 0.00029 0.00091 0.00171 0.00263 1.90094 A66 1.93033 -0.00087 -0.00159 -0.00185 -0.00345 1.92688 A67 1.88413 0.00023 0.00170 -0.00166 0.00003 1.88416 A68 1.91850 -0.00004 -0.00039 -0.00134 -0.00172 1.91678 A69 2.05201 0.00002 -0.00024 -0.00743 -0.00775 2.04427 A70 2.09240 0.00138 -0.00155 0.01083 0.00927 2.10167 A71 1.88857 -0.00017 0.00149 -0.00715 -0.00567 1.88290 A72 1.92981 0.00008 -0.00012 0.00347 0.00335 1.93316 A73 2.01962 -0.00068 0.00049 -0.00483 -0.00460 2.01502 A74 2.11077 0.00073 -0.00078 0.00746 0.00643 2.11720 A75 2.15280 -0.00005 0.00029 -0.00257 -0.00252 2.15028 A76 1.92374 0.00030 0.00233 -0.00853 -0.00620 1.91754 A77 1.88473 -0.00057 -0.00004 -0.00208 -0.00210 1.88263 A78 1.90134 0.00012 -0.00126 0.00766 0.00628 1.90762 A79 1.97106 0.00158 0.00206 -0.00643 -0.00432 1.96674 A80 1.91488 0.00028 -0.00055 0.00227 0.00174 1.91662 A81 1.85894 0.00013 0.00077 0.00222 0.00297 1.86191 A82 1.93157 -0.00153 -0.00098 -0.00361 -0.00453 1.92704 A83 1.94221 0.00014 0.00140 -0.00403 -0.00258 1.93963 A84 1.96002 0.00086 -0.00025 0.00388 0.00356 1.96358 A85 1.85623 0.00111 0.00164 -0.00624 -0.00461 1.85162 A86 1.82396 -0.00031 -0.00074 -0.00214 -0.00288 1.82108 A87 1.93270 0.00020 -0.00043 0.00837 0.00794 1.94064 A88 1.95075 -0.00206 -0.00168 0.00058 -0.00105 1.94970 A89 1.92464 -0.00051 -0.00074 0.00052 -0.00022 1.92442 A90 1.87489 0.00024 0.00113 -0.00317 -0.00203 1.87286 A91 1.95899 0.00010 0.00032 -0.00168 -0.00137 1.95762 A92 1.88531 0.00034 -0.00032 0.00564 0.00534 1.89064 A93 1.87919 -0.00011 -0.00132 0.00355 0.00221 1.88140 A94 1.93988 -0.00006 0.00090 -0.00456 -0.00367 1.93621 A95 1.93381 0.00029 -0.00026 0.00168 0.00138 1.93519 A96 1.89471 -0.00005 -0.00027 0.00215 0.00190 1.89662 A97 1.90365 -0.00044 0.00194 -0.01555 -0.01357 1.89008 A98 1.90188 -0.00004 0.00059 -0.00369 -0.00309 1.89878 A99 1.95072 -0.00006 -0.00114 0.00745 0.00629 1.95701 A100 1.87744 0.00030 -0.00088 0.00812 0.00723 1.88466 A101 1.85982 0.00069 0.00014 0.00073 0.00086 1.86067 A102 1.91302 -0.00047 -0.00113 0.00497 0.00384 1.91686 A103 1.92934 -0.00018 0.00049 -0.00614 -0.00566 1.92368 A104 1.91982 -0.00057 -0.00116 0.00631 0.00507 1.92489 A105 1.90135 0.00041 0.00176 -0.00562 -0.00383 1.89752 A106 1.93885 0.00014 -0.00010 -0.00021 -0.00027 1.93858 A107 1.96767 0.00017 -0.00265 0.01523 0.01246 1.98013 A108 2.08526 -0.00477 -0.00146 -0.00574 -0.00720 2.07806 A109 1.87976 0.00062 0.00196 -0.00348 -0.00152 1.87824 A110 1.86988 -0.00023 0.00086 -0.00449 -0.00362 1.86626 A111 1.96448 -0.00023 -0.00103 0.00240 0.00125 1.96573 A112 2.15390 0.00027 0.00062 -0.00176 -0.00126 2.15264 A113 2.16442 -0.00009 -0.00048 -0.00128 -0.00189 2.16253 A114 2.02179 -0.00017 0.00049 -0.00024 0.00024 2.02204 A115 1.83675 -0.00016 -0.00031 -0.00176 -0.00208 1.83467 A116 1.92481 0.00016 0.00015 -0.00049 -0.00034 1.92447 A117 1.92320 -0.00009 0.00015 -0.00138 -0.00124 1.92196 A118 1.93790 -0.00003 -0.00014 0.00152 0.00138 1.93928 A119 1.93263 0.00007 0.00024 0.00000 0.00024 1.93287 A120 1.90784 0.00005 -0.00009 0.00195 0.00186 1.90970 A121 1.87592 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-2.69956 -0.00059 0.00393 -0.03472 -0.03075 -2.73032 D193 1.53825 -0.00091 0.00510 -0.03938 -0.03426 1.50400 D194 -1.63045 0.00046 -0.02126 0.18184 0.16049 -1.46996 D195 1.50241 -0.00030 -0.02020 0.12636 0.10605 1.60847 D196 0.41716 0.00053 -0.02079 0.17649 0.15570 0.57286 D197 -2.73317 -0.00023 -0.01972 0.12101 0.10127 -2.63190 D198 2.43845 0.00088 -0.02123 0.17784 0.15672 2.59516 D199 -0.71188 0.00012 -0.02017 0.12236 0.10228 -0.60960 D200 1.65180 0.00032 -0.00877 0.06174 0.05287 1.70467 D201 -0.45124 0.00026 -0.00866 0.06018 0.05149 -0.39975 D202 -2.52716 0.00011 -0.00807 0.06070 0.05255 -2.47462 D203 -0.42365 0.00032 -0.00906 0.06174 0.05264 -0.37101 D204 -2.52669 0.00027 -0.00895 0.06018 0.05127 -2.47543 D205 1.68057 0.00011 -0.00836 0.06070 0.05232 1.73289 D206 -2.52112 0.00006 -0.01046 0.06808 0.05757 -2.46355 D207 1.65903 0.00000 -0.01035 0.06652 0.05619 1.71522 D208 -0.41690 -0.00015 -0.00976 0.06703 0.05725 -0.35965 D209 1.13575 -0.00015 0.00187 -0.01611 -0.01448 1.12127 D210 -0.96694 -0.00018 0.00190 -0.01579 -0.01399 -0.98093 D211 -3.00912 0.00010 0.00201 -0.01602 -0.01417 -3.02329 D212 0.58630 0.00043 0.00138 -0.02117 -0.01988 0.56642 D213 2.72124 0.00023 0.00050 -0.01916 -0.01869 2.70255 D214 -1.52045 -0.00005 0.00163 -0.02353 -0.02178 -1.54223 D215 -0.63539 -0.00011 0.01029 -0.05998 -0.04966 -0.68505 D216 1.37723 0.00013 0.01275 -0.06511 -0.05239 1.32485 D217 -2.90193 0.00068 0.01380 -0.06451 -0.05070 -2.95263 D218 1.46415 -0.00037 0.01006 -0.05985 -0.04981 1.41434 D219 -2.80641 -0.00013 0.01252 -0.06498 -0.05254 -2.85895 D220 -0.80240 0.00042 0.01358 -0.06438 -0.05085 -0.85325 D221 -2.72016 -0.00038 0.00993 -0.06107 -0.05110 -2.77127 D222 -0.70754 -0.00013 0.01240 -0.06621 -0.05383 -0.76137 D223 1.29648 0.00042 0.01345 -0.06560 -0.05214 1.24433 D224 -2.96540 0.00049 -0.00689 0.05107 0.04436 -2.92104 D225 -0.84053 0.00006 -0.00544 0.04794 0.04233 -0.79820 D226 1.25217 0.00035 -0.00586 0.04983 0.04397 1.29613 D227 -0.97171 -0.00062 -0.00397 0.00808 0.00405 -0.96767 D228 1.09960 -0.00003 -0.00360 0.00676 0.00299 1.10259 D229 -3.09477 0.00033 -0.00202 0.00241 0.00028 -3.09449 D230 -2.98208 -0.00081 -0.00615 0.00832 0.00221 -2.97988 D231 -0.91077 -0.00022 -0.00579 0.00700 0.00115 -0.90962 D232 1.17805 0.00014 -0.00421 0.00265 -0.00156 1.17649 D233 1.26310 -0.00117 -0.00678 0.00701 0.00023 1.26334 D234 -2.94877 -0.00058 -0.00641 0.00569 -0.00082 -2.94959 D235 -0.85995 -0.00023 -0.00483 0.00134 -0.00353 -0.86348 D236 1.16164 -0.00015 0.00552 -0.04649 -0.04106 1.12058 D237 -1.05870 0.00001 0.00771 -0.04721 -0.03939 -1.09809 D238 -3.10774 -0.00002 0.00669 -0.04492 -0.03824 3.13720 D239 3.12226 -0.00040 0.00201 -0.03582 -0.03375 3.08851 D240 -0.01074 0.00035 0.00096 0.01872 0.01962 0.00888 D241 -1.07545 -0.00005 -0.00088 0.00509 0.00420 -1.07124 D242 1.02943 0.00007 -0.00060 0.00526 0.00466 1.03409 D243 3.11907 0.00003 -0.00067 0.00505 0.00438 3.12344 Item Value Threshold Converged? Maximum Force 0.004767 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.511579 0.001800 NO RMS Displacement 0.083839 0.001200 NO Predicted change in Energy=-1.529510D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:24:20 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.046393 -0.491452 -0.633256 2 6 0 5.520572 0.714385 0.779822 3 6 0 5.688720 1.883492 -0.189062 4 6 0 5.760303 1.373704 -1.635743 5 6 0 6.706907 0.214107 -1.718774 6 1 0 6.633583 2.391037 0.040820 7 1 0 4.753881 1.023007 -1.928184 8 1 0 7.099517 -0.079301 -2.686765 9 1 0 5.566832 1.024212 1.827433 10 8 0 6.573752 -0.242140 0.644411 11 8 0 4.256446 0.141356 0.484361 12 8 0 4.665433 2.852339 -0.034015 13 1 0 3.826257 2.367775 0.043917 14 8 0 6.194012 2.404151 -2.509373 15 1 0 5.609342 3.161360 -2.334855 16 6 0 7.935586 -1.705321 -0.713235 17 8 0 8.939479 -1.865001 0.173461 18 8 0 7.768702 -2.540085 -1.574245 19 6 0 9.444019 -0.786159 0.980609 20 1 0 8.857273 -0.679534 1.894994 21 1 0 10.471378 -1.069405 1.221241 22 1 0 9.445840 0.157413 0.425681 23 6 0 2.655978 -0.515509 2.193934 24 6 0 1.411233 -0.744687 0.102404 25 6 0 1.906828 -2.191184 0.069345 26 6 0 3.423062 -2.180772 0.416255 27 6 0 3.836006 -0.956706 1.311718 28 1 0 2.503094 -1.288494 2.964601 29 1 0 1.797381 -2.613642 -0.933065 30 1 0 3.610282 -3.096107 0.999665 31 1 0 4.661860 -1.240867 1.970550 32 1 0 2.075202 -0.120036 -0.505641 33 8 0 1.435995 -0.324855 1.476755 34 8 0 0.131301 -0.460517 -0.381507 35 8 0 1.163198 -3.029551 0.941817 36 1 0 1.029360 -2.549229 1.774345 37 8 0 4.087007 -2.206916 -0.825698 38 1 0 5.045379 -2.121332 -0.705014 39 6 0 2.955876 0.800645 2.933206 40 8 0 2.046005 1.761273 2.783429 41 8 0 3.937257 0.919922 3.632982 42 6 0 -2.051111 0.231245 0.301892 43 6 0 -3.608636 -0.823360 -1.177759 44 6 0 -3.160883 -2.112290 -0.451145 45 6 0 -1.629166 -2.185249 -0.393873 46 6 0 -1.035653 -0.923356 0.326134 47 1 0 -2.790809 0.046037 1.092182 48 1 0 -3.525992 -2.965210 -1.042717 49 1 0 -1.341852 -3.079311 0.167864 50 1 0 -0.784039 -1.145794 1.361998 51 1 0 -3.621300 -0.966268 -2.263467 52 8 0 -2.701420 0.263073 -0.974085 53 8 0 -4.888701 -0.527855 -0.690890 54 8 0 -3.647384 -2.172937 0.878428 55 1 0 -4.603516 -1.984606 0.851597 56 8 0 -1.139863 -2.324252 -1.719102 57 1 0 -0.616367 -1.529450 -1.912056 58 6 0 -1.413063 1.582163 0.607468 59 8 0 -1.889491 2.564526 -0.168667 60 8 0 -0.617961 1.756229 1.509133 61 6 0 -1.375339 3.885789 0.101741 62 1 0 -1.886008 4.540116 -0.605930 63 1 0 -1.594830 4.173715 1.133328 64 1 0 -0.294099 3.909051 -0.059979 65 6 0 -7.239535 -0.059174 -1.018661 66 6 0 -6.782557 1.451515 0.809373 67 6 0 -5.655854 2.198207 0.048449 68 6 0 -5.568667 1.741121 -1.416160 69 6 0 -5.791421 0.229157 -1.514382 70 1 0 -7.896942 -0.034724 -1.894444 71 1 0 -4.697074 1.998264 0.549241 72 1 0 -6.407556 2.213393 -1.943278 73 1 0 -5.681801 -0.106295 -2.554704 74 1 0 -6.370631 0.611242 1.376923 75 8 0 -7.740448 0.925085 -0.139532 76 8 0 -7.458332 2.274782 1.681101 77 1 0 -7.462551 3.166505 1.285870 78 8 0 -5.940233 3.594059 0.100044 79 1 0 -5.350761 4.022406 -0.541013 80 8 0 -4.400793 2.227511 -2.046511 81 1 0 -3.628535 1.828232 -1.597210 82 6 0 -7.314491 -1.464233 -0.403531 83 8 0 -7.504003 -2.387861 -1.364751 84 8 0 -7.157301 -1.729534 0.768730 85 1 0 1.309829 1.439124 2.214255 86 6 0 -7.523205 -3.758222 -0.918025 87 1 0 -6.564743 -4.024660 -0.462062 88 1 0 -8.321757 -3.904991 -0.185448 89 1 0 -7.703381 -4.354252 -1.814105 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1286166 0.0238407 0.0223293 Leave Link 202 at Thu Mar 27 11:24:20 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7823.8370631101 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 11:24:20 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= 841 RedAO= T EigKep= 1.05D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 745 745 745 745 745 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:24:23 2014, MaxMem= 1048576000 cpu: 20.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:24:23 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.022960 0.004365 0.007593 Rot= 1.000000 -0.000503 0.000699 0.000380 Ang= -0.11 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= -2856.85891613138 Leave Link 401 at Thu Mar 27 11:24:29 2014, MaxMem= 1048576000 cpu: 44.5 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 670000000 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= -2856.90715083758 DIIS: error= 3.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.90715083758 IErMin= 1 ErrMin= 3.51D-03 ErrMax= 3.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-02 BMatP= 2.79D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.51D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.373 Goal= None Shift= 0.000 GapD= 1.373 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.51D-04 MaxDP=2.69D-02 OVMax= 3.31D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.51D-04 CP: 9.99D-01 E= -2856.95816320348 Delta-E= -0.051012365893 Rises=F Damp=F DIIS: error= 5.97D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95816320348 IErMin= 2 ErrMin= 5.97D-04 ErrMax= 5.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-04 BMatP= 2.79D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.97D-03 Coeff-Com: -0.378D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.376D-01 0.104D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=8.16D-05 MaxDP=9.83D-03 DE=-5.10D-02 OVMax= 1.20D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 7.89D-05 CP: 9.99D-01 1.06D+00 E= -2856.95746643820 Delta-E= 0.000696765275 Rises=F Damp=F DIIS: error= 1.32D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95816320348 IErMin= 2 ErrMin= 5.97D-04 ErrMax= 1.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-03 BMatP= 8.40D-04 IDIUse=3 WtCom= 2.16D-01 WtEn= 7.84D-01 Coeff-Com: -0.501D-01 0.675D+00 0.375D+00 Coeff-En: 0.000D+00 0.646D+00 0.354D+00 Coeff: -0.108D-01 0.652D+00 0.358D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=5.25D-05 MaxDP=7.76D-03 DE= 6.97D-04 OVMax= 9.73D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.17D-05 CP: 9.99D-01 1.08D+00 3.99D-01 E= -2856.95909879784 Delta-E= -0.001632359636 Rises=F Damp=F DIIS: error= 2.42D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95909879784 IErMin= 4 ErrMin= 2.42D-04 ErrMax= 2.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-05 BMatP= 8.40D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03 Coeff-Com: -0.198D-01 0.211D+00 0.189D+00 0.620D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.198D-01 0.211D+00 0.188D+00 0.621D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.50D-03 DE=-1.63D-03 OVMax= 2.04D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.37D-06 CP: 9.99D-01 1.08D+00 4.50D-01 7.32D-01 E= -2856.95914071429 Delta-E= -0.000041916455 Rises=F Damp=F DIIS: error= 7.59D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95914071429 IErMin= 5 ErrMin= 7.59D-05 ErrMax= 7.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 6.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-02 0.548D-01 0.752D-01 0.388D+00 0.489D+00 Coeff: -0.646D-02 0.548D-01 0.752D-01 0.388D+00 0.489D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=3.75D-04 DE=-4.19D-05 OVMax= 4.78D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.95897148575 Delta-E= 0.000169228546 Rises=F Damp=F DIIS: error= 7.71D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95897148575 IErMin= 1 ErrMin= 7.71D-05 ErrMax= 7.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-06 BMatP= 7.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=3.75D-04 DE= 1.69D-04 OVMax= 5.52D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 1.00D+00 E= -2856.95897646370 Delta-E= -0.000004977952 Rises=F Damp=F DIIS: error= 4.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95897646370 IErMin= 2 ErrMin= 4.99D-05 ErrMax= 4.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 7.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D+00 0.698D+00 Coeff: 0.302D+00 0.698D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.64D-06 MaxDP=4.01D-04 DE=-4.98D-06 OVMax= 7.82D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.63D-06 CP: 1.00D+00 9.92D-01 E= -2856.95897547752 Delta-E= 0.000000986174 Rises=F Damp=F DIIS: error= 6.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95897646370 IErMin= 2 ErrMin= 4.99D-05 ErrMax= 6.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-06 BMatP= 2.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-02 0.546D+00 0.450D+00 Coeff: 0.436D-02 0.546D+00 0.450D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=2.59D-04 DE= 9.86D-07 OVMax= 4.47D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.83D-07 CP: 1.00D+00 1.01D+00 4.55D-01 E= -2856.95897858836 Delta-E= -0.000003110839 Rises=F Damp=F DIIS: error= 8.14D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95897858836 IErMin= 4 ErrMin= 8.14D-06 ErrMax= 8.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 2.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-02 0.326D+00 0.284D+00 0.395D+00 Coeff: -0.534D-02 0.326D+00 0.284D+00 0.395D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.42D-07 MaxDP=3.44D-05 DE=-3.11D-06 OVMax= 6.81D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.61D-07 CP: 1.00D+00 1.01D+00 4.67D-01 4.88D-01 E= -2856.95897866373 Delta-E= -0.000000075370 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95897866373 IErMin= 5 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-09 BMatP= 1.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-02 0.133D+00 0.117D+00 0.203D+00 0.550D+00 Coeff: -0.296D-02 0.133D+00 0.117D+00 0.203D+00 0.550D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=6.82D-08 MaxDP=6.79D-06 DE=-7.54D-08 OVMax= 1.06D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.60D-08 CP: 1.00D+00 1.01D+00 4.66D-01 4.97D-01 7.63D-01 E= -2856.95897866500 Delta-E= -0.000000001264 Rises=F Damp=F DIIS: error= 4.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95897866500 IErMin= 6 ErrMin= 4.24D-07 ErrMax= 4.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 2.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.990D-03 0.373D-01 0.334D-01 0.668D-01 0.281D+00 0.583D+00 Coeff: -0.990D-03 0.373D-01 0.334D-01 0.668D-01 0.281D+00 0.583D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=2.97D-06 DE=-1.26D-09 OVMax= 7.75D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.10D-08 CP: 1.00D+00 1.01D+00 4.65D-01 5.02D-01 8.04D-01 CP: 7.95D-01 E= -2856.95897866560 Delta-E= -0.000000000598 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95897866560 IErMin= 7 ErrMin= 1.81D-07 ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-11 BMatP= 2.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.876D-04-0.113D-02-0.598D-03 0.469D-02 0.760D-01 0.374D+00 Coeff-Com: 0.547D+00 Coeff: -0.876D-04-0.113D-02-0.598D-03 0.469D-02 0.760D-01 0.374D+00 Coeff: 0.547D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=1.04D-06 DE=-5.98D-10 OVMax= 3.11D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.72D-09 CP: 1.00D+00 1.01D+00 4.66D-01 5.05D-01 8.15D-01 CP: 8.55D-01 6.52D-01 E= -2856.95897866514 Delta-E= 0.000000000455 Rises=F Damp=F DIIS: error= 5.17D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.95897866560 IErMin= 8 ErrMin= 5.17D-08 ErrMax= 5.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-12 BMatP= 6.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.661D-04-0.517D-02-0.441D-02-0.548D-02 0.880D-02 0.146D+00 Coeff-Com: 0.311D+00 0.549D+00 Coeff: 0.661D-04-0.517D-02-0.441D-02-0.548D-02 0.880D-02 0.146D+00 Coeff: 0.311D+00 0.549D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.28D-09 MaxDP=2.90D-07 DE= 4.55D-10 OVMax= 6.11D-07 SCF Done: E(RB3LYP) = -2856.95897867 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0087 KE= 2.832454607424D+03 PE=-2.233817725553D+04 EE= 8.824926606329D+03 Leave Link 502 at Thu Mar 27 11:27:57 2014, MaxMem= 1048576000 cpu: 1659.9 (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 Thu Mar 27 11:27:58 2014, MaxMem= 1048576000 cpu: 4.5 (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 Thu Mar 27 11:27:58 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 Thu Mar 27 11:28:54 2014, MaxMem= 1048576000 cpu: 448.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.23938689D-02 3.77068081D-01-6.02049169D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000719836 -0.000411188 0.000656211 2 6 0.000958813 -0.000045990 0.001915757 3 6 0.000000286 0.000076789 -0.000405324 4 6 0.000171051 -0.000384340 0.000284041 5 6 0.001161839 -0.000900096 -0.000140522 6 1 -0.000983902 -0.000654026 -0.000320398 7 1 0.000260757 0.000068292 0.000247775 8 1 -0.000293610 0.000307485 0.000379357 9 1 -0.000570551 -0.000198442 -0.000779268 10 8 0.001588291 -0.000390830 0.000511423 11 8 -0.000291492 -0.000978641 0.000035312 12 8 0.000247257 0.000598570 0.000439322 13 1 0.000089614 -0.000132794 -0.000141279 14 8 0.000185345 0.000079136 0.000032919 15 1 -0.000203694 0.000055260 -0.000167279 16 6 0.004400020 0.001277366 -0.002199649 17 8 -0.001567635 0.000751840 0.000463721 18 8 -0.002941577 -0.000775702 0.000507892 19 6 -0.001204629 0.000028353 -0.001068750 20 1 -0.000325167 0.000162308 0.000257123 21 1 -0.001063228 0.000643707 0.000205621 22 1 -0.000254054 -0.000213542 0.000270883 23 6 0.002205860 0.000516208 0.000508183 24 6 -0.001330309 0.000376285 0.002007705 25 6 -0.000820217 -0.000501021 -0.001338286 26 6 -0.000107200 -0.001187702 -0.000682192 27 6 0.000290985 0.000721916 -0.000051231 28 1 0.000171850 0.000931847 -0.000584459 29 1 0.000271954 0.000478567 0.000860840 30 1 0.000023931 0.000770059 -0.000042847 31 1 -0.000694136 0.000247845 -0.000356808 32 1 -0.000336247 -0.000782907 0.000373431 33 8 -0.000094102 -0.002737653 -0.002139333 34 8 -0.001422770 -0.001712672 -0.003094673 35 8 -0.000302869 0.000524461 0.000260401 36 1 -0.000355843 0.000015761 0.000526995 37 8 0.000635812 0.001715461 -0.000162209 38 1 0.000788197 -0.000935436 -0.000206827 39 6 -0.001149792 0.000207615 0.006080974 40 8 0.002011463 0.000702130 -0.000944428 41 8 0.001626746 -0.000325524 -0.002365019 42 6 -0.000921050 -0.001013196 -0.001559724 43 6 0.001464226 0.000260661 -0.000972560 44 6 -0.000011421 -0.000595381 -0.000670674 45 6 0.000655284 -0.001698834 0.000982115 46 6 0.001008696 -0.000101235 0.000022598 47 1 0.000281874 0.000029253 -0.000191281 48 1 0.000694504 0.000229978 0.000209646 49 1 -0.000098712 0.000977100 0.000404924 50 1 -0.000249897 -0.000159298 -0.000691175 51 1 -0.000422387 0.000278552 0.000810774 52 8 0.000224764 -0.000165802 0.002096080 53 8 -0.000798881 0.001299668 0.000806450 54 8 0.000460374 -0.000047743 0.000795342 55 1 0.000372514 0.000283005 0.000227161 56 8 -0.001493394 0.001617152 -0.000430352 57 1 0.001449602 0.000278714 0.000361245 58 6 -0.000356272 0.001467651 0.000729662 59 8 0.000634883 -0.001334372 0.000402526 60 8 -0.000930911 -0.000425376 -0.001476249 61 6 0.000080864 0.000637612 -0.000056222 62 1 0.000491955 -0.000521094 0.000673002 63 1 0.000179511 -0.000081555 -0.000749342 64 1 -0.000773038 0.000114008 0.000189212 65 6 -0.002942282 -0.000385917 -0.000605339 66 6 -0.001208561 -0.001044319 0.000716478 67 6 0.000319171 0.001510685 0.000008866 68 6 -0.000949356 0.000545190 0.000661956 69 6 -0.000274056 -0.001196266 -0.002446749 70 1 0.000114189 -0.000318353 0.000745976 71 1 -0.000666140 -0.000048621 -0.000197783 72 1 0.000710653 -0.000593052 0.000450961 73 1 0.000201412 0.000434124 0.000782815 74 1 -0.000985359 0.001075209 0.000059292 75 8 0.001420383 0.000294200 -0.000760804 76 8 0.000809612 0.000088812 0.001372646 77 1 0.000207951 -0.001130037 -0.000331892 78 8 0.000376978 -0.000321812 0.000451234 79 1 0.000028602 -0.000085386 -0.001187028 80 8 -0.000201447 0.000816719 -0.000043318 81 1 0.000310864 -0.000100949 -0.001007275 82 6 0.005234172 -0.001135873 0.000516241 83 8 -0.001345535 0.000298485 -0.000949087 84 8 -0.001804413 0.000836082 -0.000323354 85 1 -0.001397200 0.000655232 0.000475482 86 6 -0.000154168 0.000203169 -0.000052320 87 1 -0.000588137 0.000062208 -0.000209784 88 1 0.000639168 -0.000222780 -0.000505507 89 1 0.000143199 0.000445030 0.000830031 ------------------------------------------------------------------- Cartesian Forces: Max 0.006080974 RMS 0.001038928 Leave Link 716 at Thu Mar 27 11:28:54 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008163224 RMS 0.001046277 Search for a local minimum. Step number 11 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10463D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -6.80D-04 DEPred=-1.53D-03 R= 4.45D-01 Trust test= 4.45D-01 RLast= 6.66D-01 DXMaxT set to 1.04D+00 ITU= 0 0 1 0 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00309 0.00315 0.00362 0.00502 Eigenvalues --- 0.00556 0.00562 0.00587 0.00666 0.00695 Eigenvalues --- 0.00754 0.00977 0.00985 0.01036 0.01072 Eigenvalues --- 0.01123 0.01220 0.01265 0.01282 0.01299 Eigenvalues --- 0.01345 0.01362 0.01373 0.01423 0.01438 Eigenvalues --- 0.01455 0.01483 0.01506 0.01533 0.01554 Eigenvalues --- 0.01561 0.01570 0.01609 0.01660 0.01714 Eigenvalues --- 0.01856 0.02151 0.02167 0.02200 0.02267 Eigenvalues --- 0.02335 0.02574 0.03026 0.03073 0.03137 Eigenvalues --- 0.03205 0.03307 0.03607 0.03770 0.03884 Eigenvalues --- 0.04185 0.04262 0.04337 0.04535 0.04576 Eigenvalues --- 0.04599 0.04703 0.04771 0.04819 0.04844 Eigenvalues --- 0.04899 0.04974 0.04987 0.05029 0.05188 Eigenvalues --- 0.05227 0.05249 0.05314 0.05337 0.05581 Eigenvalues --- 0.05655 0.05699 0.05895 0.05909 0.05927 Eigenvalues --- 0.06226 0.06379 0.06620 0.06690 0.06767 Eigenvalues --- 0.06820 0.06854 0.06905 0.07025 0.07089 Eigenvalues --- 0.07125 0.07168 0.07248 0.07638 0.07747 Eigenvalues --- 0.07790 0.07956 0.08324 0.08753 0.09295 Eigenvalues --- 0.09330 0.09655 0.09687 0.10109 0.10255 Eigenvalues --- 0.10264 0.10687 0.10726 0.10742 0.10929 Eigenvalues --- 0.11373 0.11473 0.11738 0.12500 0.13127 Eigenvalues --- 0.13862 0.15345 0.15427 0.15720 0.15837 Eigenvalues --- 0.15895 0.15962 0.15983 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16012 Eigenvalues --- 0.16031 0.16051 0.16098 0.16141 0.16475 Eigenvalues --- 0.16890 0.17082 0.17378 0.17883 0.18240 Eigenvalues --- 0.18903 0.18950 0.19284 0.19393 0.20014 Eigenvalues --- 0.20104 0.20128 0.20255 0.20531 0.20659 Eigenvalues --- 0.20942 0.21762 0.22574 0.23555 0.23833 Eigenvalues --- 0.24850 0.24917 0.24969 0.24987 0.24991 Eigenvalues --- 0.24996 0.25000 0.25000 0.25142 0.25199 Eigenvalues --- 0.25820 0.25900 0.26045 0.26501 0.26760 Eigenvalues --- 0.26961 0.27114 0.27429 0.27682 0.27757 Eigenvalues --- 0.27794 0.27877 0.28102 0.28196 0.28626 Eigenvalues --- 0.30186 0.30381 0.30419 0.30467 0.30513 Eigenvalues --- 0.30553 0.30590 0.30629 0.30664 0.30714 Eigenvalues --- 0.30754 0.30861 0.30915 0.30929 0.30990 Eigenvalues --- 0.31058 0.31084 0.31167 0.31268 0.31314 Eigenvalues --- 0.31541 0.31694 0.31762 0.31771 0.31867 Eigenvalues --- 0.31922 0.31930 0.31945 0.31954 0.32244 Eigenvalues --- 0.32649 0.33521 0.34670 0.34977 0.36430 Eigenvalues --- 0.37260 0.38234 0.39071 0.39304 0.40727 Eigenvalues --- 0.40794 0.41007 0.41074 0.41164 0.41206 Eigenvalues --- 0.41552 0.41899 0.42104 0.42762 0.42818 Eigenvalues --- 0.43042 0.43596 0.43627 0.43716 0.43827 Eigenvalues --- 0.43883 0.44183 0.44595 0.45841 0.47386 Eigenvalues --- 0.49023 0.50481 0.51746 0.52219 0.52822 Eigenvalues --- 0.53154 0.53431 0.53534 0.53729 0.53793 Eigenvalues --- 0.53804 0.53870 0.54085 0.54144 0.54458 Eigenvalues --- 0.54941 0.55315 0.87785 0.89919 0.90244 Eigenvalues --- 0.90654 RFO step: Lambda=-1.87577154D-03 EMin= 1.93733436D-03 Quartic linear search produced a step of -0.35468. Iteration 1 RMS(Cart)= 0.05389800 RMS(Int)= 0.00051413 Iteration 2 RMS(Cart)= 0.00122698 RMS(Int)= 0.00007015 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00007015 ITry= 1 IFail=0 DXMaxC= 2.85D-01 DCOld= 1.00D+10 DXMaxT= 1.04D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52928 -0.00123 -0.00046 -0.00048 -0.00094 2.52834 R2 2.61710 -0.00080 -0.00007 -0.00143 -0.00151 2.61559 R3 2.84750 -0.00316 -0.00036 -0.00576 -0.00612 2.84138 R4 2.88691 0.00011 0.00027 -0.00104 -0.00078 2.88613 R5 2.06631 -0.00083 -0.00250 0.00292 0.00043 2.06674 R6 2.70070 -0.00096 0.00059 -0.00204 -0.00144 2.69925 R7 2.68160 -0.00079 -0.00148 0.00240 0.00093 2.68252 R8 2.90176 0.00011 -0.00047 0.00130 0.00084 2.90260 R9 2.07286 -0.00122 -0.00231 0.00215 -0.00016 2.07270 R10 2.67903 0.00011 0.00005 -0.00002 0.00003 2.67906 R11 2.83309 -0.00023 0.00029 -0.00092 -0.00063 2.83246 R12 2.08846 -0.00032 -0.00128 0.00229 0.00102 2.08948 R13 2.68125 0.00017 -0.00007 0.00020 0.00013 2.68138 R14 2.05036 -0.00053 -0.00115 0.00137 0.00022 2.05058 R15 2.71689 -0.00176 -0.00115 0.00104 -0.00011 2.71678 R16 1.83711 -0.00002 0.00018 -0.00031 -0.00013 1.83699 R17 1.83767 0.00013 0.00022 -0.00027 -0.00005 1.83762 R18 2.54905 -0.00337 -0.00157 -0.00092 -0.00249 2.54656 R19 2.28807 0.00058 -0.00132 0.00363 0.00231 2.29037 R20 2.71881 -0.00073 -0.00072 0.00091 0.00020 2.71900 R21 2.06295 0.00040 -0.00124 0.00349 0.00225 2.06521 R22 2.06456 -0.00112 -0.00197 0.00171 -0.00026 2.06430 R23 2.06861 -0.00032 -0.00098 0.00149 0.00051 2.06912 R24 2.90639 -0.00111 -0.00229 0.00422 0.00194 2.90833 R25 2.08282 -0.00109 -0.00104 0.00025 -0.00079 2.08204 R26 2.69844 0.00349 -0.00045 0.00538 0.00494 2.70338 R27 2.90841 0.00283 0.00247 -0.00039 0.00208 2.91049 R28 2.89014 -0.00108 -0.00078 -0.00176 -0.00255 2.88760 R29 2.07075 -0.00086 -0.00220 0.00295 0.00075 2.07150 R30 2.71603 0.00142 0.00189 -0.00106 0.00083 2.71686 R31 2.64099 0.00111 -0.00272 0.00523 0.00251 2.64350 R32 2.93937 0.00049 0.00059 0.00072 0.00130 2.94067 R33 2.06601 -0.00100 -0.00243 0.00283 0.00041 2.06642 R34 2.68385 0.00051 0.00046 0.00003 0.00049 2.68434 R35 2.97037 -0.00004 -0.00145 0.00179 0.00033 2.97070 R36 2.08149 -0.00066 -0.00116 0.00142 0.00025 2.08175 R37 2.66173 0.00098 0.00010 0.00127 0.00137 2.66311 R38 2.06737 -0.00080 -0.00192 0.00228 0.00036 2.06772 R39 2.72327 -0.00157 -0.00185 -0.00009 -0.00194 2.72133 R40 1.83384 0.00051 0.00003 0.00064 0.00067 1.83451 R41 1.83251 0.00067 0.00009 0.00082 0.00091 1.83343 R42 2.51632 0.00061 -0.00079 0.00279 0.00200 2.51832 R43 2.28885 -0.00008 -0.00099 0.00244 0.00145 2.29030 R44 1.86087 0.00056 0.00056 -0.00028 0.00028 1.86115 R45 2.90603 0.00068 -0.00037 0.00078 0.00041 2.90645 R46 2.07527 -0.00033 -0.00178 0.00305 0.00127 2.07655 R47 2.70702 -0.00124 0.00087 -0.00379 -0.00292 2.70410 R48 2.88173 -0.00046 0.00012 -0.00174 -0.00163 2.88011 R49 2.92132 0.00090 0.00215 -0.00145 0.00069 2.92201 R50 2.06953 -0.00084 -0.00164 0.00186 0.00023 2.06976 R51 2.70228 -0.00085 -0.00040 -0.00030 -0.00070 2.70158 R52 2.64759 0.00115 -0.00150 0.00432 0.00283 2.65042 R53 2.89983 -0.00111 0.00027 -0.00297 -0.00271 2.89712 R54 2.07933 -0.00052 -0.00152 0.00236 0.00084 2.08017 R55 2.67790 0.00067 -0.00031 0.00174 0.00143 2.67933 R56 2.96575 -0.00259 -0.00032 -0.00398 -0.00431 2.96144 R57 2.06789 -0.00062 -0.00299 0.00509 0.00210 2.06999 R58 2.68246 -0.00014 -0.00006 -0.00020 -0.00027 2.68219 R59 2.05781 -0.00068 -0.00187 0.00280 0.00093 2.05874 R60 2.71629 0.00155 -0.00191 0.00502 0.00310 2.71939 R61 1.84224 -0.00032 0.00069 -0.00147 -0.00078 1.84147 R62 1.83507 0.00094 -0.00004 0.00117 0.00113 1.83620 R63 2.53139 -0.00135 -0.00140 0.00130 -0.00010 2.53129 R64 2.29544 -0.00177 -0.00091 0.00105 0.00014 2.29558 R65 2.72750 0.00014 0.00014 -0.00005 0.00009 2.72759 R66 2.06121 -0.00098 -0.00185 0.00173 -0.00013 2.06108 R67 2.06599 -0.00077 -0.00137 0.00119 -0.00018 2.06581 R68 2.06644 -0.00079 -0.00150 0.00137 -0.00012 2.06632 R69 2.94331 -0.00022 -0.00092 0.00137 0.00044 2.94375 R70 2.06990 -0.00067 -0.00236 0.00367 0.00131 2.07121 R71 2.66749 0.00005 0.00162 -0.00234 -0.00072 2.66677 R72 2.90194 -0.00083 0.00041 -0.00228 -0.00187 2.90007 R73 2.93122 0.00130 -0.00017 0.00340 0.00325 2.93447 R74 2.06824 -0.00117 -0.00245 0.00262 0.00016 2.06840 R75 2.73528 0.00026 0.00028 0.00101 0.00126 2.73654 R76 2.60093 -0.00046 -0.00054 0.00054 0.00000 2.60093 R77 2.90404 -0.00005 0.00144 -0.00287 -0.00139 2.90265 R78 2.07872 -0.00066 -0.00135 0.00177 0.00042 2.07915 R79 2.69373 -0.00050 0.00008 -0.00091 -0.00083 2.69290 R80 2.89400 0.00063 -0.00037 0.00031 -0.00008 2.89391 R81 2.07408 -0.00101 -0.00224 0.00262 0.00038 2.07446 R82 2.67104 0.00081 0.00052 0.00046 0.00098 2.67202 R83 2.07596 -0.00085 -0.00146 0.00140 -0.00007 2.07589 R84 1.84323 -0.00090 -0.00004 -0.00127 -0.00131 1.84192 R85 1.83402 0.00076 0.00012 0.00070 0.00082 1.83484 R86 1.84930 -0.00018 -0.00003 -0.00008 -0.00011 1.84919 R87 2.54443 0.00027 -0.00159 0.00338 0.00179 2.54622 R88 2.29062 -0.00073 0.00017 -0.00018 -0.00001 2.29061 R89 2.72397 -0.00045 0.00045 -0.00138 -0.00093 2.72304 R90 2.06797 -0.00062 -0.00146 0.00164 0.00018 2.06815 R91 2.06655 -0.00077 -0.00155 0.00147 -0.00008 2.06647 R92 2.06203 -0.00095 -0.00184 0.00173 -0.00010 2.06193 A1 2.17337 0.00160 0.00092 0.00275 0.00365 2.17703 A2 2.13092 0.00147 -0.00106 0.00666 0.00560 2.13652 A3 1.97728 -0.00303 0.00038 -0.00910 -0.00873 1.96855 A4 1.96723 0.00020 0.00051 0.00215 0.00269 1.96992 A5 1.95088 0.00019 0.00097 -0.00426 -0.00331 1.94757 A6 1.84942 -0.00012 0.00100 -0.00528 -0.00433 1.84509 A7 1.82270 0.00011 0.00070 0.00312 0.00382 1.82652 A8 1.93007 0.00017 -0.00175 0.00685 0.00511 1.93518 A9 1.94602 -0.00056 -0.00156 -0.00231 -0.00389 1.94212 A10 1.92685 -0.00008 0.00076 -0.00194 -0.00119 1.92566 A11 1.89230 -0.00016 0.00008 -0.00202 -0.00194 1.89036 A12 1.95432 0.00019 -0.00008 0.00156 0.00149 1.95581 A13 1.88694 0.00005 -0.00184 0.00282 0.00099 1.88793 A14 1.94289 0.00012 0.00137 -0.00062 0.00075 1.94364 A15 1.85732 -0.00014 -0.00046 0.00032 -0.00014 1.85718 A16 1.91601 0.00017 -0.00116 0.00103 -0.00011 1.91590 A17 1.88830 -0.00008 -0.00036 0.00090 0.00053 1.88883 A18 1.93182 -0.00002 -0.00028 0.00115 0.00086 1.93268 A19 1.89114 -0.00018 0.00091 -0.00180 -0.00089 1.89025 A20 1.91201 0.00006 0.00052 -0.00068 -0.00016 1.91185 A21 1.92399 0.00004 0.00038 -0.00064 -0.00026 1.92373 A22 2.12113 -0.00093 -0.00068 -0.00183 -0.00251 2.11862 A23 2.08201 0.00068 -0.00040 0.00309 0.00270 2.08470 A24 2.07950 0.00024 0.00115 -0.00149 -0.00033 2.07917 A25 2.04811 -0.00070 0.00113 -0.00603 -0.00491 2.04320 A26 2.03656 -0.00130 -0.00285 0.00641 0.00356 2.04012 A27 1.86628 -0.00032 -0.00145 0.00203 0.00058 1.86686 A28 1.84546 0.00008 0.00010 -0.00003 0.00007 1.84552 A29 2.09399 -0.00816 -0.00434 -0.01522 -0.01923 2.07476 A30 2.10808 0.00216 0.00013 0.00434 0.00480 2.11288 A31 2.08106 0.00602 0.00331 0.01079 0.01443 2.09550 A32 2.14243 -0.00771 -0.00219 -0.01597 -0.01816 2.12427 A33 1.93335 -0.00026 0.00122 -0.00382 -0.00260 1.93075 A34 1.83271 0.00097 -0.00010 0.00607 0.00597 1.83868 A35 1.94179 -0.00012 0.00004 -0.00058 -0.00055 1.94124 A36 1.92437 -0.00025 -0.00032 -0.00063 -0.00096 1.92342 A37 1.91912 -0.00030 -0.00046 -0.00171 -0.00217 1.91695 A38 1.91088 0.00000 -0.00039 0.00102 0.00063 1.91151 A39 1.88212 0.00053 -0.00205 0.00129 -0.00077 1.88135 A40 1.98856 -0.00149 -0.00257 -0.00008 -0.00265 1.98591 A41 1.95125 -0.00289 -0.00054 -0.00226 -0.00282 1.94843 A42 1.90319 -0.00040 0.00168 -0.00401 -0.00232 1.90087 A43 1.86598 -0.00042 -0.00140 -0.00376 -0.00515 1.86083 A44 1.86873 0.00471 0.00495 0.00838 0.01334 1.88207 A45 1.90795 0.00005 -0.00242 0.00122 -0.00120 1.90675 A46 1.86644 0.00000 0.00235 -0.00754 -0.00520 1.86124 A47 2.07328 -0.00262 -0.00077 -0.00331 -0.00404 2.06924 A48 1.93227 -0.00067 -0.00362 0.00555 0.00192 1.93419 A49 1.82026 0.00017 -0.00031 -0.00075 -0.00109 1.81917 A50 1.86240 0.00312 0.00439 0.00590 0.01030 1.87270 A51 1.88045 0.00005 0.00030 -0.00413 -0.00387 1.87658 A52 1.93141 -0.00015 -0.00069 0.00211 0.00144 1.93284 A53 1.95558 -0.00041 -0.00014 -0.00345 -0.00359 1.95199 A54 1.88038 -0.00041 -0.00028 0.00176 0.00148 1.88186 A55 1.95772 0.00067 0.00142 -0.00038 0.00104 1.95876 A56 1.85744 0.00026 -0.00065 0.00448 0.00382 1.86126 A57 1.96965 0.00023 0.00060 -0.00470 -0.00412 1.96553 A58 1.85277 -0.00007 -0.00123 0.00300 0.00177 1.85454 A59 1.83663 0.00053 0.00258 0.00132 0.00391 1.84054 A60 1.87627 -0.00029 -0.00119 0.00138 0.00021 1.87648 A61 1.97461 -0.00052 -0.00156 -0.00021 -0.00176 1.97285 A62 1.95140 0.00018 0.00088 -0.00072 0.00016 1.95156 A63 1.91280 -0.00025 -0.00129 0.00506 0.00377 1.91657 A64 1.92171 -0.00023 0.00035 -0.00554 -0.00519 1.91652 A65 1.90094 0.00036 -0.00093 0.00378 0.00284 1.90378 A66 1.92688 0.00128 0.00122 -0.00148 -0.00025 1.92663 A67 1.88416 -0.00075 -0.00001 0.00050 0.00049 1.88465 A68 1.91678 -0.00042 0.00061 -0.00210 -0.00149 1.91529 A69 2.04427 0.00061 0.00275 -0.00818 -0.00542 2.03884 A70 2.10167 -0.00108 -0.00329 -0.00037 -0.00366 2.09801 A71 1.88290 0.00066 0.00201 -0.00038 0.00163 1.88453 A72 1.93316 0.00065 -0.00119 0.00554 0.00435 1.93751 A73 2.01502 0.00401 0.00163 0.00453 0.00539 2.02041 A74 2.11720 -0.00339 -0.00228 -0.00180 -0.00484 2.11235 A75 2.15028 -0.00055 0.00089 -0.00057 -0.00044 2.14983 A76 1.91754 0.00234 0.00220 0.00449 0.00668 1.92422 A77 1.88263 -0.00034 0.00074 -0.00304 -0.00230 1.88033 A78 1.90762 0.00072 -0.00223 0.00631 0.00412 1.91174 A79 1.96674 0.00053 0.00153 -0.00319 -0.00167 1.96507 A80 1.91662 0.00011 -0.00062 0.00197 0.00135 1.91797 A81 1.86191 0.00005 -0.00105 0.00420 0.00315 1.86507 A82 1.92704 -0.00107 0.00161 -0.00617 -0.00458 1.92246 A83 1.93963 0.00001 0.00092 -0.00170 -0.00080 1.93883 A84 1.96358 -0.00096 -0.00126 -0.00046 -0.00173 1.96185 A85 1.85162 0.00015 0.00164 -0.00137 0.00029 1.85191 A86 1.82108 0.00054 0.00102 0.00008 0.00111 1.82219 A87 1.94064 -0.00073 -0.00281 0.00129 -0.00153 1.93911 A88 1.94970 0.00097 0.00037 0.00223 0.00259 1.95229 A89 1.92442 0.00085 0.00008 -0.00154 -0.00150 1.92292 A90 1.87286 -0.00034 0.00072 0.00086 0.00158 1.87444 A91 1.95762 0.00039 0.00049 0.00098 0.00147 1.95909 A92 1.89064 -0.00033 -0.00189 0.00204 0.00015 1.89079 A93 1.88140 -0.00111 -0.00078 -0.00382 -0.00458 1.87681 A94 1.93621 0.00055 0.00130 0.00156 0.00286 1.93907 A95 1.93519 0.00022 -0.00049 -0.00313 -0.00364 1.93155 A96 1.89662 -0.00025 -0.00067 0.00272 0.00205 1.89867 A97 1.89008 0.00054 0.00481 -0.00871 -0.00394 1.88614 A98 1.89878 0.00000 0.00110 -0.00099 0.00012 1.89891 A99 1.95701 -0.00125 -0.00223 -0.00229 -0.00454 1.95247 A100 1.88466 0.00079 -0.00256 0.01301 0.01046 1.89512 A101 1.86067 0.00139 -0.00030 0.00242 0.00213 1.86280 A102 1.91686 -0.00145 -0.00136 -0.00216 -0.00352 1.91334 A103 1.92368 0.00016 0.00201 -0.00323 -0.00122 1.92246 A104 1.92489 -0.00032 -0.00180 0.00207 0.00029 1.92518 A105 1.89752 0.00015 0.00136 0.00030 0.00165 1.89916 A106 1.93858 0.00013 0.00009 0.00068 0.00077 1.93935 A107 1.98013 0.00017 -0.00442 0.00690 0.00248 1.98261 A108 2.07806 0.00355 0.00255 0.00003 0.00259 2.08065 A109 1.87824 0.00033 0.00054 0.00215 0.00269 1.88093 A110 1.86626 -0.00027 0.00129 -0.00317 -0.00188 1.86438 A111 1.96573 -0.00035 -0.00044 -0.00042 -0.00077 1.96496 A112 2.15264 0.00004 0.00045 -0.00112 -0.00058 2.15206 A113 2.16253 0.00032 0.00067 0.00027 0.00103 2.16356 A114 2.02204 0.00017 -0.00009 0.00092 0.00084 2.02287 A115 1.83467 0.00006 0.00074 -0.00173 -0.00099 1.83368 A116 1.92447 0.00012 0.00012 0.00047 0.00059 1.92506 A117 1.92196 0.00019 0.00044 -0.00015 0.00029 1.92225 A118 1.93928 -0.00013 -0.00049 0.00034 -0.00014 1.93914 A119 1.93287 -0.00009 -0.00008 0.00011 0.00002 1.93290 A120 1.90970 -0.00014 -0.00066 0.00087 0.00021 1.90991 A121 1.87487 0.00063 0.00037 0.00461 0.00497 1.87985 A122 1.98130 -0.00013 -0.00101 -0.00136 -0.00229 1.97901 A123 1.92011 -0.00146 0.00268 -0.01139 -0.00874 1.91137 A124 1.84358 -0.00013 0.00117 0.00164 0.00278 1.84636 A125 1.88746 -0.00004 -0.00042 -0.00086 -0.00126 1.88620 A126 1.95109 0.00119 -0.00275 0.00793 0.00514 1.95622 A127 1.92899 0.00053 0.00073 0.00127 0.00201 1.93100 A128 1.91153 -0.00097 -0.00163 -0.00203 -0.00356 1.90797 A129 1.95995 0.00020 -0.00059 0.00124 0.00059 1.96054 A130 1.88578 0.00023 0.00039 0.00076 0.00112 1.88690 A131 1.89187 -0.00090 -0.00139 -0.00325 -0.00462 1.88725 A132 1.88371 0.00092 0.00256 0.00202 0.00457 1.88827 A133 1.94503 0.00037 0.00105 -0.00436 -0.00315 1.94188 A134 1.89894 -0.00031 0.00000 0.00041 0.00035 1.89928 A135 1.88464 0.00079 -0.00100 0.00562 0.00458 1.88922 A136 1.90750 -0.00014 -0.00092 0.00173 0.00078 1.90828 A137 1.91460 -0.00087 0.00010 -0.00325 -0.00321 1.91139 A138 1.91282 0.00018 0.00079 -0.00006 0.00075 1.91357 A139 1.92466 0.00026 0.00021 -0.00084 -0.00054 1.92412 A140 1.86123 0.00009 -0.00126 0.00102 -0.00023 1.86100 A141 1.94933 0.00005 0.00170 0.00079 0.00242 1.95175 A142 1.85756 -0.00026 0.00132 -0.00475 -0.00346 1.85409 A143 2.01675 0.00019 -0.00143 0.00494 0.00349 2.02024 A144 1.84344 -0.00039 -0.00062 -0.00181 -0.00241 1.84103 A145 1.87976 -0.00177 0.00128 -0.01005 -0.00876 1.87100 A146 1.97345 0.00162 -0.00386 0.00685 0.00291 1.97637 A147 1.89552 0.00034 0.00093 0.00409 0.00502 1.90054 A148 1.87296 -0.00008 0.00163 -0.00712 -0.00546 1.86750 A149 1.91522 0.00030 -0.00013 0.00336 0.00322 1.91843 A150 1.92591 -0.00047 0.00022 0.00246 0.00268 1.92859 A151 2.01202 0.00104 -0.00031 0.00195 0.00171 2.01373 A152 1.86745 -0.00140 -0.00186 -0.00328 -0.00514 1.86232 A153 1.86201 -0.00067 0.00193 -0.00571 -0.00378 1.85823 A154 1.88271 0.00141 0.00187 0.00286 0.00473 1.88744 A155 1.92682 -0.00139 0.00030 -0.00336 -0.00328 1.92353 A156 2.19114 0.00016 -0.00051 0.00225 0.00153 2.19267 A157 2.16339 0.00132 0.00085 0.00288 0.00351 2.16690 A158 2.01835 -0.00034 -0.00032 0.00024 -0.00008 2.01828 A159 1.92722 0.00005 0.00023 -0.00013 0.00010 1.92732 A160 1.92296 0.00048 0.00011 0.00170 0.00181 1.92477 A161 1.84106 0.00003 0.00066 -0.00191 -0.00125 1.83980 A162 1.90474 -0.00023 -0.00031 0.00001 -0.00030 1.90444 A163 1.93242 -0.00011 -0.00038 0.00033 -0.00005 1.93237 A164 1.93503 -0.00021 -0.00029 -0.00002 -0.00031 1.93473 D1 0.00464 -0.00038 0.00172 -0.01281 -0.01110 -0.00646 D2 -3.10110 -0.00026 -0.00106 -0.00547 -0.00656 -3.10766 D3 3.08106 0.00021 0.00725 -0.00701 0.00028 3.08134 D4 -0.02469 0.00034 0.00447 0.00032 0.00483 -0.01986 D5 0.15281 0.00036 -0.01054 0.03204 0.02152 0.17433 D6 -2.92867 -0.00032 -0.01560 0.02621 0.01066 -2.91800 D7 2.35606 0.00155 0.01859 0.00585 0.02445 2.38050 D8 -0.77460 -0.00117 -0.01284 0.01581 0.00297 -0.77163 D9 -0.84399 0.00222 0.02357 0.01139 0.03496 -0.80904 D10 2.30854 -0.00049 -0.00786 0.02135 0.01348 2.32201 D11 3.04010 0.00013 -0.00177 0.01620 0.01444 3.05455 D12 0.97606 0.00020 -0.00002 0.01512 0.01510 0.99116 D13 -1.06779 0.00036 0.00053 0.01508 0.01562 -1.05217 D14 0.99334 -0.00028 -0.00366 0.01369 0.01004 1.00338 D15 -1.07071 -0.00021 -0.00192 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-0.01390 -0.00682 0.55960 D213 2.70255 0.00009 0.00663 -0.01375 -0.00711 2.69544 D214 -1.54223 0.00038 0.00772 -0.01349 -0.00581 -1.54804 D215 -0.68505 0.00050 0.01761 -0.01912 -0.00151 -0.68656 D216 1.32485 0.00038 0.01858 -0.02459 -0.00599 1.31886 D217 -2.95263 -0.00001 0.01798 -0.02574 -0.00775 -2.96039 D218 1.41434 0.00025 0.01767 -0.02024 -0.00256 1.41178 D219 -2.85895 0.00012 0.01864 -0.02571 -0.00704 -2.86599 D220 -0.85325 -0.00026 0.01804 -0.02686 -0.00880 -0.86205 D221 -2.77127 -0.00014 0.01813 -0.02124 -0.00313 -2.77439 D222 -0.76137 -0.00027 0.01909 -0.02670 -0.00761 -0.76898 D223 1.24433 -0.00066 0.01849 -0.02786 -0.00937 1.23496 D224 -2.92104 0.00041 -0.01573 0.04692 0.03113 -2.88992 D225 -0.79820 0.00083 -0.01501 0.04313 0.02818 -0.77003 D226 1.29613 0.00023 -0.01559 0.04321 0.02762 1.32375 D227 -0.96767 0.00120 -0.00144 0.02735 0.02595 -0.94172 D228 1.10259 -0.00008 -0.00106 0.01428 0.01328 1.11588 D229 -3.09449 -0.00004 -0.00010 0.01546 0.01539 -3.07910 D230 -2.97988 0.00111 -0.00078 0.02916 0.02838 -2.95150 D231 -0.90962 -0.00018 -0.00041 0.01610 0.01571 -0.89390 D232 1.17649 -0.00013 0.00055 0.01727 0.01782 1.19431 D233 1.26334 0.00166 -0.00008 0.03184 0.03177 1.29511 D234 -2.94959 0.00038 0.00029 0.01878 0.01911 -2.93048 D235 -0.86348 0.00043 0.00125 0.01995 0.02121 -0.84227 D236 1.12058 0.00064 0.01456 -0.00920 0.00539 1.12597 D237 -1.09809 0.00007 0.01397 -0.01299 0.00094 -1.09715 D238 3.13720 0.00055 0.01356 -0.00863 0.00494 -3.14104 D239 3.08851 0.00056 0.01197 0.00711 0.01909 3.10760 D240 0.00888 -0.00086 -0.00696 -0.02288 -0.02985 -0.02097 D241 -1.07124 -0.00003 -0.00149 0.00286 0.00137 -1.06988 D242 1.03409 0.00004 -0.00165 0.00389 0.00224 1.03633 D243 3.12344 0.00005 -0.00155 0.00365 0.00210 3.12554 Item Value Threshold Converged? Maximum Force 0.008163 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.285483 0.001800 NO RMS Displacement 0.053919 0.001200 NO Predicted change in Energy=-1.408940D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:28:55 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.983102 -0.527986 -0.663934 2 6 0 5.531330 0.731494 0.771801 3 6 0 5.686817 1.878015 -0.225135 4 6 0 5.698993 1.337256 -1.662734 5 6 0 6.620917 0.158929 -1.753453 6 1 0 6.648645 2.370380 -0.036751 7 1 0 4.676751 0.998452 -1.913368 8 1 0 6.970874 -0.164071 -2.728485 9 1 0 5.604557 1.060186 1.812337 10 8 0 6.570680 -0.237246 0.624918 11 8 0 4.257100 0.163689 0.509119 12 8 0 4.688802 2.870449 -0.055132 13 1 0 3.843662 2.405236 0.064350 14 8 0 6.120198 2.340627 -2.573328 15 1 0 5.550913 3.109759 -2.400233 16 6 0 7.844831 -1.758023 -0.736173 17 8 0 8.846873 -1.903712 0.153020 18 8 0 7.642921 -2.614923 -1.569199 19 6 0 9.323496 -0.799632 0.943010 20 1 0 8.732847 -0.696791 1.856740 21 1 0 10.359006 -1.045752 1.188856 22 1 0 9.294769 0.135900 0.374832 23 6 0 2.677615 -0.512353 2.236378 24 6 0 1.427636 -0.725962 0.148030 25 6 0 1.919069 -2.172301 0.108867 26 6 0 3.439798 -2.159444 0.438676 27 6 0 3.852876 -0.938622 1.338804 28 1 0 2.532389 -1.296940 2.996129 29 1 0 1.797213 -2.595795 -0.891908 30 1 0 3.638381 -3.077690 1.013952 31 1 0 4.687181 -1.223069 1.987095 32 1 0 2.097702 -0.100218 -0.452874 33 8 0 1.450041 -0.320707 1.527249 34 8 0 0.151797 -0.439479 -0.348993 35 8 0 1.184043 -3.004358 0.994987 36 1 0 1.048566 -2.514995 1.822385 37 8 0 4.094788 -2.171197 -0.809062 38 1 0 5.057166 -2.119937 -0.697247 39 6 0 2.989087 0.788243 3.000277 40 8 0 2.087836 1.762179 2.877312 41 8 0 4.014249 0.909591 3.635256 42 6 0 -2.036116 0.247645 0.325851 43 6 0 -3.582372 -0.801890 -1.169701 44 6 0 -3.134049 -2.090544 -0.442173 45 6 0 -1.603604 -2.160784 -0.385905 46 6 0 -1.018872 -0.905714 0.348108 47 1 0 -2.775727 0.056930 1.115850 48 1 0 -3.498451 -2.945382 -1.032239 49 1 0 -1.311854 -3.060554 0.166523 50 1 0 -0.771891 -1.136414 1.383797 51 1 0 -3.579540 -0.941389 -2.256045 52 8 0 -2.684957 0.288837 -0.948873 53 8 0 -4.873413 -0.519123 -0.700258 54 8 0 -3.613619 -2.148946 0.890821 55 1 0 -4.565732 -1.942156 0.873659 56 8 0 -1.118740 -2.269230 -1.715459 57 1 0 -0.552502 -1.495320 -1.872265 58 6 0 -1.398120 1.597024 0.634035 59 8 0 -1.877297 2.580988 -0.138274 60 8 0 -0.604502 1.768810 1.537541 61 6 0 -1.370450 3.903718 0.138914 62 1 0 -1.882449 4.557389 -0.568299 63 1 0 -1.594828 4.187327 1.170546 64 1 0 -0.288926 3.933248 -0.019412 65 6 0 -7.221268 -0.075862 -1.038433 66 6 0 -6.761358 1.424047 0.799769 67 6 0 -5.653711 2.193867 0.030452 68 6 0 -5.577983 1.743015 -1.435954 69 6 0 -5.776464 0.227798 -1.535388 70 1 0 -7.885624 -0.051096 -1.909822 71 1 0 -4.686160 2.006540 0.519608 72 1 0 -6.434421 2.199020 -1.949418 73 1 0 -5.659881 -0.108080 -2.574778 74 1 0 -6.332652 0.583733 1.354862 75 8 0 -7.722390 0.895503 -0.145800 76 8 0 -7.433792 2.228120 1.691757 77 1 0 -7.446529 3.123641 1.307152 78 8 0 -5.956885 3.585168 0.085651 79 1 0 -5.397695 4.015410 -0.581393 80 8 0 -4.431578 2.256328 -2.085244 81 1 0 -3.640592 1.872211 -1.655875 82 6 0 -7.271659 -1.488715 -0.441389 83 8 0 -7.453400 -2.400119 -1.416996 84 8 0 -7.152214 -1.763676 0.733091 85 1 0 1.314688 1.447191 2.354807 86 6 0 -7.474718 -3.775873 -0.988920 87 1 0 -6.519868 -4.047384 -0.528168 88 1 0 -8.279440 -3.935441 -0.265894 89 1 0 -7.645604 -4.358964 -1.895208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1276370 0.0240152 0.0225198 Leave Link 202 at Thu Mar 27 11:28:55 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7833.5596031391 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 11:28:55 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= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 746 746 746 746 746 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:28:57 2014, MaxMem= 1048576000 cpu: 20.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:28:57 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= 0.001870 -0.002279 0.003230 Rot= 1.000000 0.000257 -0.000096 0.000303 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= -2856.85751329675 Leave Link 401 at Thu Mar 27 11:29:03 2014, MaxMem= 1048576000 cpu: 44.4 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 670000000 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= -2856.94685252565 DIIS: error= 1.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94685252565 IErMin= 1 ErrMin= 1.31D-03 ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-03 BMatP= 7.25D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-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=1.92D-04 MaxDP=1.68D-02 OVMax= 2.05D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.92D-04 CP: 1.00D+00 E= -2856.95988376771 Delta-E= -0.013031242053 Rises=F Damp=F DIIS: error= 1.89D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95988376771 IErMin= 2 ErrMin= 1.89D-04 ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 7.25D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 Coeff-Com: -0.476D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.475D-01 0.105D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.84D-05 MaxDP=2.46D-03 DE=-1.30D-02 OVMax= 6.16D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.70D-05 CP: 1.00D+00 1.05D+00 E= -2856.95986821253 Delta-E= 0.000015555172 Rises=F Damp=F DIIS: error= 3.64D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95988376771 IErMin= 2 ErrMin= 1.89D-04 ErrMax= 3.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 1.68D-04 IDIUse=3 WtCom= 3.44D-01 WtEn= 6.56D-01 Coeff-Com: -0.451D-01 0.627D+00 0.418D+00 Coeff-En: 0.000D+00 0.522D+00 0.478D+00 Coeff: -0.155D-01 0.558D+00 0.457D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.57D-05 MaxDP=2.64D-03 DE= 1.56D-05 OVMax= 5.49D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 1.07D+00 3.99D-01 E= -2856.96007190023 Delta-E= -0.000203687698 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96007190023 IErMin= 2 ErrMin= 1.89D-04 ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-05 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 Coeff-Com: -0.191D-01 0.214D+00 0.305D+00 0.500D+00 Coeff-En: 0.000D+00 0.000D+00 0.159D+00 0.841D+00 Coeff: -0.191D-01 0.214D+00 0.304D+00 0.501D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=7.87D-06 MaxDP=1.04D-03 DE=-2.04D-04 OVMax= 1.79D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.47D-06 CP: 1.00D+00 1.07D+00 5.11D-01 6.02D-01 E= -2856.96010864055 Delta-E= -0.000036740319 Rises=F Damp=F DIIS: error= 4.88D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96010864055 IErMin= 5 ErrMin= 4.88D-05 ErrMax= 4.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-06 BMatP= 4.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-02 0.571D-01 0.136D+00 0.304D+00 0.509D+00 Coeff: -0.617D-02 0.571D-01 0.136D+00 0.304D+00 0.509D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=2.32D-04 DE=-3.67D-05 OVMax= 3.41D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.95999075447 Delta-E= 0.000117886084 Rises=F Damp=F DIIS: error= 8.04D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95999075447 IErMin= 1 ErrMin= 8.04D-05 ErrMax= 8.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-06 BMatP= 7.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=2.32D-04 DE= 1.18D-04 OVMax= 2.71D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 E= -2856.95999719192 Delta-E= -0.000006437454 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95999719192 IErMin= 2 ErrMin= 2.19D-05 ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-07 BMatP= 7.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D+00 0.899D+00 Coeff: 0.101D+00 0.899D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=3.01D-04 DE=-6.44D-06 OVMax= 4.33D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.18D-06 CP: 1.00D+00 1.01D+00 E= -2856.95999619165 Delta-E= 0.000001000268 Rises=F Damp=F DIIS: error= 4.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95999719192 IErMin= 2 ErrMin= 2.19D-05 ErrMax= 4.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 6.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-02 0.638D+00 0.368D+00 Coeff: -0.599D-02 0.638D+00 0.368D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=2.16D-04 DE= 1.00D-06 OVMax= 3.16D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.51D-07 CP: 1.00D+00 1.01D+00 3.80D-01 E= -2856.95999768119 Delta-E= -0.000001489532 Rises=F Damp=F DIIS: error= 4.93D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95999768119 IErMin= 4 ErrMin= 4.93D-06 ErrMax= 4.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 6.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-02 0.371D+00 0.225D+00 0.409D+00 Coeff: -0.578D-02 0.371D+00 0.225D+00 0.409D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=2.23D-05 DE=-1.49D-06 OVMax= 3.61D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.01D+00 3.86D-01 5.85D-01 E= -2856.95999770185 Delta-E= -0.000000020667 Rises=F Damp=F DIIS: error= 7.22D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95999770185 IErMin= 5 ErrMin= 7.22D-07 ErrMax= 7.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 2.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-02 0.120D+00 0.745D-01 0.205D+00 0.603D+00 Coeff: -0.221D-02 0.120D+00 0.745D-01 0.205D+00 0.603D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.66D-08 MaxDP=4.16D-06 DE=-2.07D-08 OVMax= 6.04D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.96D-08 CP: 1.00D+00 1.01D+00 3.87D-01 6.06D-01 8.06D-01 E= -2856.95999770269 Delta-E= -0.000000000839 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95999770269 IErMin= 6 ErrMin= 3.55D-07 ErrMax= 3.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-03 0.241D-01 0.154D-01 0.649D-01 0.311D+00 0.585D+00 Coeff: -0.552D-03 0.241D-01 0.154D-01 0.649D-01 0.311D+00 0.585D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=1.87D-06 DE=-8.39D-10 OVMax= 3.52D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 1.00D+00 1.01D+00 3.87D-01 6.15D-01 8.39D-01 CP: 7.63D-01 E= -2856.95999770287 Delta-E= -0.000000000182 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95999770287 IErMin= 7 ErrMin= 1.77D-07 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-11 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.752D-05-0.395D-02-0.227D-02 0.930D-02 0.109D+00 0.399D+00 Coeff-Com: 0.489D+00 Coeff: -0.752D-05-0.395D-02-0.227D-02 0.930D-02 0.109D+00 0.399D+00 Coeff: 0.489D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=7.48D-09 MaxDP=9.73D-07 DE=-1.82D-10 OVMax= 1.51D-06 SCF Done: E(RB3LYP) = -2856.95999770 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0087 KE= 2.832431411571D+03 PE=-2.235763369094D+04 EE= 8.834682678523D+03 Leave Link 502 at Thu Mar 27 11:32:12 2014, MaxMem= 1048576000 cpu: 1506.3 (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 Thu Mar 27 11:32:13 2014, MaxMem= 1048576000 cpu: 4.5 (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 Thu Mar 27 11:32:13 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 Thu Mar 27 11:33:10 2014, MaxMem= 1048576000 cpu: 453.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.10952205D-03 4.49326376D-01-5.61601806D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100643 0.000157791 -0.000450052 2 6 -0.000088146 -0.000738912 0.000678080 3 6 0.000251789 0.000473351 -0.000171163 4 6 -0.000169119 -0.000057596 0.000115924 5 6 0.000478674 -0.000595112 -0.000149961 6 1 -0.000921607 -0.000422448 -0.000462310 7 1 0.000727717 0.000161879 0.000337292 8 1 -0.000239316 0.000102929 0.000544182 9 1 -0.000776766 -0.000523122 -0.000903175 10 8 -0.000728930 0.000495170 0.000345137 11 8 -0.000593688 -0.000122143 0.002056089 12 8 0.000215089 0.000526103 0.000383887 13 1 -0.000059090 -0.000249854 -0.000174890 14 8 0.000175165 0.000132867 0.000081530 15 1 -0.000137393 0.000063307 -0.000128572 16 6 0.002059050 -0.000030064 -0.001358635 17 8 -0.000834840 0.000194471 -0.000714103 18 8 -0.000722849 0.000397102 0.001813928 19 6 0.000529611 0.000365413 0.000822678 20 1 0.000649084 -0.000058092 -0.000752244 21 1 -0.000873673 0.000087396 -0.000286943 22 1 0.000263510 -0.000639798 0.000615611 23 6 0.000828194 -0.000151624 0.001883181 24 6 -0.000665449 0.000825499 0.000798647 25 6 0.000002249 -0.000721733 -0.001185204 26 6 0.000048430 -0.001912079 -0.000486031 27 6 0.000849218 0.000656372 -0.000189708 28 1 0.000251366 -0.000054477 -0.000799849 29 1 0.000298738 0.000263390 0.001038597 30 1 -0.000190546 0.000829071 -0.000231831 31 1 -0.000863571 0.000681393 -0.000417422 32 1 -0.000848092 -0.000685408 0.000854198 33 8 0.000359103 -0.000420583 -0.000623109 34 8 0.000078765 -0.001044630 -0.001393431 35 8 -0.000083191 -0.000302849 -0.000138292 36 1 -0.000233848 0.000122608 -0.000161485 37 8 -0.000453562 0.001333809 0.000230158 38 1 -0.000102031 -0.001331747 -0.000252499 39 6 0.003834374 0.002956888 -0.002796311 40 8 -0.000462903 -0.001127480 0.001650611 41 8 -0.001963677 -0.001114048 0.000102152 42 6 -0.000839884 -0.000555252 -0.001216688 43 6 0.001948215 -0.000081813 -0.000960975 44 6 -0.000254674 -0.000713431 -0.000671116 45 6 0.000748483 -0.001380179 0.000713420 46 6 0.000609995 0.000087595 0.000681947 47 1 0.000702807 0.000499985 -0.000508216 48 1 0.000280765 0.000529546 0.000515233 49 1 0.000006544 0.001203312 -0.000167901 50 1 -0.000626204 0.000026546 -0.001035236 51 1 -0.000412581 0.000140428 0.001009392 52 8 -0.001607500 -0.000275636 0.000619261 53 8 0.000006794 0.001687779 0.000109234 54 8 0.000175506 0.000058246 0.000510985 55 1 -0.000179478 -0.000334920 -0.000355691 56 8 -0.001435861 0.000751362 -0.000551156 57 1 0.001147663 -0.000095327 0.000442698 58 6 -0.000851206 0.001583623 0.001779330 59 8 0.000770695 -0.000809577 0.000268032 60 8 -0.000519450 -0.000016827 -0.001195130 61 6 0.000155149 0.000333927 -0.000204721 62 1 0.000507307 -0.000362256 0.000719907 63 1 0.000132936 -0.000092315 -0.000667185 64 1 -0.000708158 0.000121382 0.000193277 65 6 -0.000189993 -0.000288714 -0.001076956 66 6 -0.000311802 -0.001445972 0.000365658 67 6 0.000471441 0.000640013 0.000280732 68 6 -0.000694864 -0.000478095 0.000244352 69 6 -0.000695168 -0.000584999 -0.001422620 70 1 0.000494336 -0.000154352 0.001111075 71 1 -0.000845646 0.000046335 -0.000289218 72 1 0.001001343 -0.000396402 0.000431313 73 1 0.000420838 0.000233541 0.000978870 74 1 -0.000763535 0.000906631 -0.000477409 75 8 0.000674566 0.000054169 -0.000175240 76 8 0.000995197 0.000148139 0.000336905 77 1 -0.000419439 -0.000085315 -0.000358323 78 8 0.000159173 -0.000239135 0.000791640 79 1 -0.000137179 0.000141073 -0.000702913 80 8 0.001296090 0.000370507 0.000121258 81 1 -0.000185025 -0.000385060 0.000210894 82 6 -0.001994342 -0.000851868 0.002040694 83 8 0.000661203 0.000422027 -0.000206797 84 8 0.000553760 0.000365337 -0.001555875 85 1 -0.000137018 0.000552512 -0.000805792 86 6 0.000019530 -0.000083109 -0.000121993 87 1 -0.000637823 0.000034434 -0.000255484 88 1 0.000551975 -0.000007768 -0.000477694 89 1 0.000167326 0.000256866 0.000859564 ------------------------------------------------------------------- Cartesian Forces: Max 0.003834374 RMS 0.000798027 Leave Link 716 at Thu Mar 27 11:33:10 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 0.004006276 RMS 0.000598738 Search for a local minimum. Step number 12 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .59874D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -1.02D-03 DEPred=-1.41D-03 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 1.7422D+00 9.0850D-01 Trust test= 7.23D-01 RLast= 3.03D-01 DXMaxT set to 1.04D+00 ITU= 1 0 0 1 0 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00310 0.00316 0.00356 0.00506 Eigenvalues --- 0.00556 0.00578 0.00588 0.00662 0.00692 Eigenvalues --- 0.00750 0.00971 0.00985 0.01042 0.01098 Eigenvalues --- 0.01161 0.01204 0.01254 0.01281 0.01299 Eigenvalues --- 0.01359 0.01372 0.01394 0.01424 0.01454 Eigenvalues --- 0.01474 0.01497 0.01524 0.01533 0.01561 Eigenvalues --- 0.01567 0.01597 0.01651 0.01681 0.01714 Eigenvalues --- 0.01905 0.02152 0.02198 0.02251 0.02277 Eigenvalues --- 0.02456 0.02578 0.02995 0.03086 0.03163 Eigenvalues --- 0.03254 0.03321 0.03627 0.03753 0.03902 Eigenvalues --- 0.04118 0.04245 0.04347 0.04534 0.04591 Eigenvalues --- 0.04611 0.04719 0.04805 0.04827 0.04833 Eigenvalues --- 0.04934 0.04981 0.05020 0.05035 0.05199 Eigenvalues --- 0.05239 0.05268 0.05304 0.05350 0.05623 Eigenvalues --- 0.05673 0.05758 0.05899 0.05915 0.05946 Eigenvalues --- 0.06183 0.06384 0.06620 0.06711 0.06766 Eigenvalues --- 0.06828 0.06844 0.06934 0.07001 0.07079 Eigenvalues --- 0.07110 0.07178 0.07251 0.07644 0.07782 Eigenvalues --- 0.07799 0.07953 0.08255 0.08747 0.09297 Eigenvalues --- 0.09313 0.09643 0.09652 0.10148 0.10246 Eigenvalues --- 0.10260 0.10690 0.10712 0.10730 0.10878 Eigenvalues --- 0.11260 0.11416 0.11712 0.12510 0.13056 Eigenvalues --- 0.13831 0.15322 0.15389 0.15748 0.15832 Eigenvalues --- 0.15894 0.15935 0.15987 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16012 Eigenvalues --- 0.16031 0.16038 0.16101 0.16161 0.16292 Eigenvalues --- 0.16732 0.17081 0.17353 0.17825 0.18209 Eigenvalues --- 0.18732 0.18895 0.19196 0.19300 0.19971 Eigenvalues --- 0.20045 0.20137 0.20232 0.20494 0.20720 Eigenvalues --- 0.20845 0.21750 0.22448 0.23560 0.23765 Eigenvalues --- 0.24759 0.24903 0.24958 0.24989 0.24993 Eigenvalues --- 0.24997 0.25000 0.25001 0.25120 0.25205 Eigenvalues --- 0.25860 0.25926 0.26276 0.26495 0.26738 Eigenvalues --- 0.26868 0.27417 0.27573 0.27695 0.27758 Eigenvalues --- 0.27862 0.28052 0.28181 0.28477 0.28692 Eigenvalues --- 0.30145 0.30385 0.30419 0.30465 0.30508 Eigenvalues --- 0.30529 0.30578 0.30629 0.30659 0.30694 Eigenvalues --- 0.30742 0.30832 0.30874 0.30916 0.30989 Eigenvalues --- 0.31051 0.31084 0.31211 0.31272 0.31315 Eigenvalues --- 0.31559 0.31691 0.31751 0.31773 0.31877 Eigenvalues --- 0.31922 0.31930 0.31933 0.31955 0.32336 Eigenvalues --- 0.32654 0.33517 0.34341 0.34692 0.36422 Eigenvalues --- 0.38025 0.38177 0.38949 0.39244 0.40427 Eigenvalues --- 0.40797 0.40952 0.41069 0.41114 0.41211 Eigenvalues --- 0.41287 0.41810 0.42208 0.42688 0.42762 Eigenvalues --- 0.43043 0.43514 0.43626 0.43686 0.43750 Eigenvalues --- 0.43877 0.44153 0.44538 0.45869 0.47382 Eigenvalues --- 0.50380 0.50701 0.51881 0.52146 0.52559 Eigenvalues --- 0.53154 0.53517 0.53618 0.53722 0.53769 Eigenvalues --- 0.53805 0.53869 0.54087 0.54123 0.54355 Eigenvalues --- 0.54930 0.55297 0.87787 0.89862 0.90256 Eigenvalues --- 0.90652 RFO step: Lambda=-1.71824186D-03 EMin= 1.98122405D-03 Quartic linear search produced a step of -0.18445. Iteration 1 RMS(Cart)= 0.11402365 RMS(Int)= 0.00205247 Iteration 2 RMS(Cart)= 0.00506276 RMS(Int)= 0.00004386 Iteration 3 RMS(Cart)= 0.00000817 RMS(Int)= 0.00004378 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004378 ITry= 1 IFail=0 DXMaxC= 5.96D-01 DCOld= 1.00D+10 DXMaxT= 1.04D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52834 -0.00054 0.00017 -0.00191 -0.00173 2.52661 R2 2.61559 0.00012 0.00028 -0.00166 -0.00138 2.61421 R3 2.84138 0.00035 0.00113 -0.00446 -0.00333 2.83805 R4 2.88613 0.00037 0.00014 0.00049 0.00063 2.88676 R5 2.06674 -0.00107 -0.00008 -0.00506 -0.00514 2.06160 R6 2.69925 -0.00030 0.00027 -0.00207 -0.00180 2.69745 R7 2.68252 -0.00031 -0.00017 -0.00026 -0.00043 2.68210 R8 2.90260 -0.00030 -0.00016 -0.00041 -0.00056 2.90203 R9 2.07270 -0.00108 0.00003 -0.00491 -0.00488 2.06782 R10 2.67906 0.00011 -0.00001 0.00061 0.00060 2.67966 R11 2.83246 0.00029 0.00012 0.00058 0.00069 2.83316 R12 2.08948 -0.00080 -0.00019 -0.00274 -0.00293 2.08655 R13 2.68138 0.00018 -0.00002 0.00072 0.00069 2.68207 R14 2.05058 -0.00060 -0.00004 -0.00222 -0.00226 2.04832 R15 2.71678 -0.00175 0.00002 -0.00394 -0.00392 2.71287 R16 1.83699 0.00015 0.00002 0.00020 0.00022 1.83721 R17 1.83762 0.00011 0.00001 0.00036 0.00037 1.83799 R18 2.54656 -0.00040 0.00046 -0.00425 -0.00379 2.54277 R19 2.29037 -0.00141 -0.00043 -0.00061 -0.00103 2.28934 R20 2.71900 0.00021 -0.00004 0.00057 0.00053 2.71954 R21 2.06521 -0.00099 -0.00042 -0.00190 -0.00232 2.06289 R22 2.06430 -0.00091 0.00005 -0.00422 -0.00417 2.06013 R23 2.06912 -0.00087 -0.00009 -0.00291 -0.00301 2.06611 R24 2.90833 -0.00187 -0.00036 -0.00286 -0.00323 2.90510 R25 2.08204 -0.00055 0.00015 -0.00381 -0.00367 2.07837 R26 2.70338 0.00034 -0.00091 0.00559 0.00467 2.70806 R27 2.91049 0.00041 -0.00038 0.00485 0.00447 2.91496 R28 2.88760 0.00045 0.00047 -0.00189 -0.00142 2.88618 R29 2.07150 -0.00138 -0.00014 -0.00511 -0.00525 2.06625 R30 2.71686 -0.00039 -0.00015 -0.00023 -0.00038 2.71648 R31 2.64350 -0.00017 -0.00046 0.00142 0.00096 2.64446 R32 2.94067 0.00028 -0.00024 0.00139 0.00115 2.94182 R33 2.06642 -0.00109 -0.00008 -0.00472 -0.00480 2.06162 R34 2.68434 0.00008 -0.00009 0.00102 0.00093 2.68526 R35 2.97070 0.00173 -0.00006 0.00536 0.00530 2.97600 R36 2.08175 -0.00085 -0.00005 -0.00377 -0.00381 2.07793 R37 2.66311 -0.00024 -0.00025 0.00103 0.00078 2.66388 R38 2.06772 -0.00108 -0.00007 -0.00443 -0.00450 2.06322 R39 2.72133 -0.00024 0.00036 -0.00227 -0.00192 2.71941 R40 1.83451 -0.00004 -0.00012 0.00072 0.00060 1.83511 R41 1.83343 -0.00020 -0.00017 0.00080 0.00063 1.83406 R42 2.51832 -0.00009 -0.00037 0.00041 0.00004 2.51836 R43 2.29030 -0.00172 -0.00027 -0.00177 -0.00204 2.28826 R44 1.86115 0.00036 -0.00005 0.00113 0.00108 1.86223 R45 2.90645 0.00082 -0.00008 0.00221 0.00213 2.90857 R46 2.07655 -0.00093 -0.00023 -0.00317 -0.00341 2.07314 R47 2.70410 -0.00115 0.00054 -0.00521 -0.00467 2.69943 R48 2.88011 0.00064 0.00030 0.00128 0.00158 2.88168 R49 2.92201 -0.00016 -0.00013 0.00115 0.00103 2.92304 R50 2.06976 -0.00102 -0.00004 -0.00437 -0.00442 2.06534 R51 2.70158 -0.00147 0.00013 -0.00282 -0.00269 2.69889 R52 2.65042 -0.00022 -0.00052 0.00135 0.00083 2.65125 R53 2.89712 -0.00034 0.00050 -0.00359 -0.00308 2.89404 R54 2.08017 -0.00078 -0.00016 -0.00299 -0.00314 2.07703 R55 2.67933 0.00016 -0.00026 0.00168 0.00142 2.68075 R56 2.96144 -0.00070 0.00079 -0.00632 -0.00553 2.95591 R57 2.06999 -0.00107 -0.00039 -0.00325 -0.00364 2.06635 R58 2.68219 -0.00005 0.00005 0.00012 0.00017 2.68236 R59 2.05874 -0.00113 -0.00017 -0.00392 -0.00409 2.05465 R60 2.71939 -0.00148 -0.00057 0.00052 -0.00005 2.71934 R61 1.84147 0.00011 0.00014 -0.00054 -0.00040 1.84107 R62 1.83620 0.00052 -0.00021 0.00198 0.00177 1.83797 R63 2.53129 -0.00108 0.00002 -0.00293 -0.00291 2.52838 R64 2.29558 -0.00123 -0.00003 -0.00231 -0.00233 2.29325 R65 2.72759 0.00004 -0.00002 0.00059 0.00058 2.72817 R66 2.06108 -0.00092 0.00002 -0.00410 -0.00407 2.05701 R67 2.06581 -0.00068 0.00003 -0.00321 -0.00317 2.06264 R68 2.06632 -0.00072 0.00002 -0.00327 -0.00325 2.06307 R69 2.94375 0.00025 -0.00008 0.00118 0.00110 2.94485 R70 2.07121 -0.00119 -0.00024 -0.00425 -0.00449 2.06672 R71 2.66677 -0.00006 0.00013 -0.00156 -0.00142 2.66535 R72 2.90007 0.00001 0.00035 -0.00140 -0.00106 2.89901 R73 2.93447 0.00013 -0.00060 0.00370 0.00310 2.93757 R74 2.06840 -0.00124 -0.00003 -0.00509 -0.00512 2.06329 R75 2.73654 -0.00011 -0.00023 -0.00005 -0.00028 2.73626 R76 2.60093 -0.00026 0.00000 -0.00121 -0.00121 2.59972 R77 2.90265 -0.00020 0.00026 -0.00080 -0.00055 2.90211 R78 2.07915 -0.00088 -0.00008 -0.00335 -0.00343 2.07572 R79 2.69290 -0.00010 0.00015 -0.00054 -0.00039 2.69251 R80 2.89391 -0.00057 0.00002 -0.00100 -0.00098 2.89293 R81 2.07446 -0.00115 -0.00007 -0.00479 -0.00486 2.06960 R82 2.67202 0.00074 -0.00018 0.00262 0.00244 2.67445 R83 2.07589 -0.00095 0.00001 -0.00406 -0.00405 2.07184 R84 1.84192 0.00007 0.00024 -0.00074 -0.00049 1.84142 R85 1.83484 0.00047 -0.00015 0.00164 0.00149 1.83633 R86 1.84919 0.00009 0.00002 0.00030 0.00033 1.84952 R87 2.54622 -0.00039 -0.00033 0.00015 -0.00018 2.54605 R88 2.29061 -0.00153 0.00000 -0.00271 -0.00271 2.28789 R89 2.72304 -0.00019 0.00017 -0.00089 -0.00071 2.72233 R90 2.06815 -0.00067 -0.00003 -0.00282 -0.00286 2.06529 R91 2.06647 -0.00072 0.00001 -0.00320 -0.00318 2.06329 R92 2.06193 -0.00088 0.00002 -0.00390 -0.00388 2.05805 A1 2.17703 -0.00027 -0.00067 0.00231 0.00164 2.17866 A2 2.13652 -0.00017 -0.00103 0.00443 0.00339 2.13991 A3 1.96855 0.00042 0.00161 -0.00699 -0.00538 1.96317 A4 1.96992 0.00029 -0.00050 0.00322 0.00272 1.97264 A5 1.94757 -0.00033 0.00061 -0.00171 -0.00111 1.94647 A6 1.84509 0.00018 0.00080 -0.00118 -0.00037 1.84472 A7 1.82652 -0.00015 -0.00070 0.00049 -0.00021 1.82631 A8 1.93518 -0.00101 -0.00094 -0.00482 -0.00576 1.92942 A9 1.94212 0.00102 0.00072 0.00407 0.00480 1.94692 A10 1.92566 -0.00010 0.00022 -0.00074 -0.00052 1.92514 A11 1.89036 0.00024 0.00036 -0.00144 -0.00109 1.88927 A12 1.95581 -0.00018 -0.00028 0.00221 0.00194 1.95774 A13 1.88793 -0.00036 -0.00018 -0.00250 -0.00268 1.88524 A14 1.94364 0.00046 -0.00014 0.00311 0.00297 1.94661 A15 1.85718 -0.00007 0.00003 -0.00097 -0.00095 1.85623 A16 1.91590 0.00007 0.00002 0.00138 0.00140 1.91730 A17 1.88883 -0.00011 -0.00010 -0.00197 -0.00207 1.88676 A18 1.93268 0.00002 -0.00016 0.00124 0.00108 1.93376 A19 1.89025 0.00001 0.00016 -0.00219 -0.00203 1.88822 A20 1.91185 -0.00006 0.00003 0.00082 0.00084 1.91269 A21 1.92373 0.00007 0.00005 0.00063 0.00067 1.92440 A22 2.11862 0.00006 0.00046 -0.00180 -0.00134 2.11728 A23 2.08470 -0.00006 -0.00050 0.00132 0.00082 2.08552 A24 2.07917 0.00001 0.00006 0.00026 0.00031 2.07948 A25 2.04320 0.00041 0.00091 -0.00254 -0.00163 2.04157 A26 2.04012 -0.00135 -0.00066 -0.00156 -0.00222 2.03790 A27 1.86686 -0.00038 -0.00011 -0.00232 -0.00243 1.86443 A28 1.84552 0.00011 -0.00001 0.00050 0.00049 1.84601 A29 2.07476 0.00207 0.00355 -0.01258 -0.00924 2.06552 A30 2.11288 -0.00117 -0.00089 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2.58128 D103 2.64261 0.00079 0.00000 0.00117 0.00117 2.64378 D104 -1.52506 -0.00015 -0.00021 0.00041 0.00020 -1.52486 D105 0.55013 -0.00016 -0.00012 -0.00243 -0.00256 0.54757 D106 0.48027 0.00034 -0.00015 -0.00245 -0.00260 0.47767 D107 2.59578 -0.00060 -0.00036 -0.00321 -0.00357 2.59221 D108 -1.61222 -0.00060 -0.00027 -0.00605 -0.00633 -1.61854 D109 3.09263 0.00079 -0.00750 0.07472 0.06722 -3.12333 D110 0.93812 0.00098 -0.00815 0.07613 0.06799 1.00611 D111 -1.18241 0.00048 -0.00831 0.07372 0.06540 -1.11700 D112 2.41227 -0.00025 0.00067 -0.01887 -0.01818 2.39409 D113 -1.78586 -0.00006 0.00073 -0.01788 -0.01716 -1.80302 D114 0.35331 -0.00058 0.00114 -0.02473 -0.02361 0.32970 D115 0.07777 -0.00139 -0.01170 -0.02235 -0.03419 0.04358 D116 -3.10044 0.00002 0.00237 0.02141 0.02392 -3.07652 D117 -2.81408 -0.00056 -0.00107 -0.00711 -0.00818 -2.82226 D118 1.39173 0.00016 -0.00159 0.00063 -0.00096 1.39077 D119 -0.73989 0.00015 -0.00118 0.00072 -0.00046 -0.74035 D120 1.38334 -0.00055 -0.00059 -0.00723 -0.00781 1.37553 D121 -0.69403 0.00016 -0.00111 0.00051 -0.00059 -0.69462 D122 -2.82565 0.00015 -0.00070 0.00060 -0.00009 -2.82574 D123 -0.76204 -0.00085 -0.00133 -0.01155 -0.01289 -0.77493 D124 -2.83942 -0.00014 -0.00185 -0.00381 -0.00566 -2.84508 D125 1.31215 -0.00015 -0.00145 -0.00372 -0.00517 1.30698 D126 1.23012 -0.00046 0.00192 -0.01297 -0.01105 1.21907 D127 -0.83235 -0.00034 0.00200 -0.01183 -0.00982 -0.84217 D128 -2.88261 0.00023 0.00236 -0.00743 -0.00507 -2.88768 D129 2.43482 -0.00037 -0.00047 -0.01597 -0.01644 2.41838 D130 -0.78154 0.00011 0.00039 -0.00479 -0.00440 -0.78593 D131 -1.78732 -0.00031 -0.00015 -0.02014 -0.02029 -1.80761 D132 1.27951 0.00018 0.00072 -0.00896 -0.00825 1.27126 D133 0.29545 -0.00038 -0.00032 -0.02283 -0.02315 0.27230 D134 -2.92091 0.00010 0.00054 -0.01165 -0.01111 -2.93202 D135 1.46085 0.00009 0.00286 -0.00946 -0.00661 1.45424 D136 -0.59508 0.00010 0.00291 -0.00657 -0.00366 -0.59874 D137 -2.73132 0.00011 0.00394 -0.01074 -0.00680 -2.73812 D138 -0.57376 -0.00013 0.00282 -0.01281 -0.01000 -0.58376 D139 -2.62969 -0.00012 0.00287 -0.00992 -0.00706 -2.63674 D140 1.51726 -0.00011 0.00390 -0.01409 -0.01019 1.50707 D141 -2.71287 0.00021 0.00325 -0.01527 -0.01203 -2.72490 D142 1.51438 0.00022 0.00331 -0.01238 -0.00908 1.50530 D143 -0.62185 0.00023 0.00433 -0.01655 -0.01222 -0.63407 D144 -0.53884 0.00005 -0.00269 0.01684 0.01415 -0.52469 D145 -2.64212 -0.00026 -0.00291 0.01418 0.01126 -2.63086 D146 1.54257 0.00089 -0.00287 0.02220 0.01932 1.56189 D147 -2.68370 -0.00071 -0.00117 -0.00966 -0.01083 -2.69453 D148 -0.57442 -0.00030 -0.00086 -0.01093 -0.01180 -0.58622 D149 1.45432 -0.00146 -0.00124 -0.01470 -0.01592 1.43840 D150 1.01867 -0.00042 -0.00221 0.00260 0.00038 1.01905 D151 3.10400 -0.00031 -0.00207 0.00349 0.00142 3.10542 D152 -1.12473 0.00009 -0.00417 0.01850 0.01433 -1.11040 D153 3.06448 -0.00024 -0.00242 0.00221 -0.00022 3.06426 D154 -1.13338 -0.00013 -0.00228 0.00310 0.00082 -1.13256 D155 0.92108 0.00027 -0.00438 0.01811 0.01373 0.93481 D156 -1.12150 -0.00037 -0.00259 0.00089 -0.00171 -1.12320 D157 0.96384 -0.00026 -0.00245 0.00178 -0.00067 0.96317 D158 3.01829 0.00014 -0.00455 0.01679 0.01224 3.03053 D159 0.84657 0.00049 0.00348 -0.00805 -0.00456 0.84201 D160 2.96425 0.00007 0.00423 -0.00906 -0.00483 2.95942 D161 -1.25259 0.00014 0.00441 -0.01274 -0.00834 -1.26093 D162 -2.41785 -0.00049 0.00152 -0.00419 -0.00267 -2.42051 D163 -0.37150 0.00006 0.00140 0.00061 0.00200 -0.36951 D164 1.73624 -0.00011 0.00089 0.00071 0.00158 1.73782 D165 1.78015 -0.00043 0.00159 -0.00721 -0.00561 1.77454 D166 -2.45669 0.00011 0.00147 -0.00241 -0.00094 -2.45764 D167 -0.34895 -0.00006 0.00096 -0.00231 -0.00136 -0.35031 D168 -0.31350 -0.00052 0.00349 -0.01792 -0.01442 -0.32791 D169 1.73284 0.00002 0.00337 -0.01312 -0.00975 1.72310 D170 -2.44260 -0.00015 0.00286 -0.01302 -0.01016 -2.45276 D171 2.08752 0.00057 -0.01111 0.08514 0.07405 2.16157 D172 -0.04307 0.00068 -0.01299 0.09648 0.08345 0.04038 D173 -2.13893 0.00069 -0.01221 0.09370 0.08150 -2.05743 D174 2.77010 -0.00039 -0.00156 -0.01452 -0.01608 2.75402 D175 -1.45753 -0.00011 0.00043 -0.01732 -0.01689 -1.47442 D176 0.69536 -0.00096 -0.00125 -0.01749 -0.01875 0.67662 D177 3.08937 0.00019 0.00119 -0.00008 0.00111 3.09048 D178 0.02312 -0.00032 0.00031 -0.01124 -0.01094 0.01218 D179 -3.12479 0.00004 0.00025 -0.00192 -0.00167 -3.12646 D180 -1.03373 -0.00003 0.00033 -0.00255 -0.00222 -1.03595 D181 1.07620 -0.00009 0.00018 -0.00262 -0.00244 1.07375 D182 -2.56633 -0.00067 0.00256 0.00109 0.00365 -2.56268 D183 1.59154 0.00059 0.00173 0.00898 0.01073 1.60227 D184 -0.50319 -0.00012 0.00206 0.00057 0.00263 -0.50056 D185 1.68009 -0.00065 0.00354 -0.00424 -0.00071 1.67938 D186 -0.44522 0.00061 0.00271 0.00365 0.00637 -0.43885 D187 -2.53995 -0.00010 0.00304 -0.00476 -0.00173 -2.54168 D188 -0.51910 -0.00068 0.00319 -0.00228 0.00090 -0.51820 D189 -2.64440 0.00058 0.00236 0.00561 0.00798 -2.63643 D190 1.54405 -0.00013 0.00269 -0.00280 -0.00012 1.54393 D191 -0.67290 -0.00042 -0.00142 -0.00304 -0.00445 -0.67735 D192 -2.72922 -0.00036 -0.00020 -0.00996 -0.01016 -2.73938 D193 1.50224 -0.00018 0.00032 -0.01213 -0.01181 1.49043 D194 -1.46952 0.00040 -0.00008 0.04968 0.04957 -1.41996 D195 1.65881 -0.00043 -0.00929 0.00693 -0.00233 1.65648 D196 0.57372 0.00054 -0.00016 0.05031 0.05012 0.62384 D197 -2.58113 -0.00029 -0.00936 0.00755 -0.00178 -2.58291 D198 2.60151 0.00056 -0.00117 0.05482 0.05361 2.65513 D199 -0.55334 -0.00027 -0.01038 0.01206 0.00172 -0.55162 D200 1.69922 0.00012 0.00101 -0.00340 -0.00239 1.69683 D201 -0.40442 0.00016 0.00086 -0.00170 -0.00084 -0.40526 D202 -2.48300 0.00011 0.00155 -0.00447 -0.00292 -2.48592 D203 -0.37684 0.00016 0.00108 -0.00459 -0.00352 -0.38036 D204 -2.48049 0.00021 0.00093 -0.00290 -0.00197 -2.48245 D205 1.72412 0.00015 0.00162 -0.00567 -0.00405 1.72007 D206 -2.47310 -0.00011 0.00176 -0.00946 -0.00770 -2.48080 D207 1.70645 -0.00006 0.00162 -0.00777 -0.00615 1.70029 D208 -0.37213 -0.00012 0.00230 -0.01054 -0.00824 -0.38037 D209 1.12553 0.00005 -0.00079 0.00288 0.00209 1.12762 D210 -0.97769 -0.00014 -0.00060 -0.00020 -0.00080 -0.97849 D211 -3.01762 -0.00027 -0.00105 0.00215 0.00110 -3.01652 D212 0.55960 0.00041 0.00126 0.00543 0.00668 0.56628 D213 2.69544 0.00029 0.00131 0.00444 0.00576 2.70120 D214 -1.54804 0.00026 0.00107 0.00576 0.00683 -1.54121 D215 -0.68656 0.00007 0.00028 0.00816 0.00844 -0.67812 D216 1.31886 0.00012 0.00110 0.00755 0.00865 1.32751 D217 -2.96039 0.00032 0.00143 0.00628 0.00771 -2.95268 D218 1.41178 -0.00006 0.00047 0.00656 0.00703 1.41881 D219 -2.86599 -0.00001 0.00130 0.00595 0.00725 -2.85874 D220 -0.86205 0.00019 0.00162 0.00468 0.00631 -0.85575 D221 -2.77439 0.00001 0.00058 0.00454 0.00512 -2.76927 D222 -0.76898 0.00006 0.00140 0.00393 0.00534 -0.76364 D223 1.23496 0.00026 0.00173 0.00266 0.00439 1.23936 D224 -2.88992 0.00037 -0.00574 0.04220 0.03646 -2.85345 D225 -0.77003 0.00025 -0.00520 0.04399 0.03879 -0.73124 D226 1.32375 0.00036 -0.00509 0.04064 0.03554 1.35929 D227 -0.94172 -0.00109 -0.00479 0.00039 -0.00440 -0.94612 D228 1.11588 -0.00034 -0.00245 -0.00691 -0.00937 1.10651 D229 -3.07910 0.00009 -0.00284 0.00267 -0.00017 -3.07927 D230 -2.95150 -0.00090 -0.00523 0.00081 -0.00442 -2.95592 D231 -0.89390 -0.00015 -0.00290 -0.00649 -0.00939 -0.90330 D232 1.19431 0.00028 -0.00329 0.00309 -0.00019 1.19412 D233 1.29511 -0.00126 -0.00586 0.00186 -0.00401 1.29110 D234 -2.93048 -0.00050 -0.00352 -0.00545 -0.00898 -2.93946 D235 -0.84227 -0.00008 -0.00391 0.00413 0.00022 -0.84205 D236 1.12597 0.00016 -0.00099 0.01236 0.01136 1.13733 D237 -1.09715 0.00016 -0.00017 0.00888 0.00870 -1.08844 D238 -3.14104 -0.00003 -0.00091 0.01058 0.00966 -3.13138 D239 3.10760 -0.00048 -0.00352 -0.02869 -0.03229 3.07531 D240 -0.02097 0.00034 0.00551 0.01336 0.01895 -0.00201 D241 -1.06988 0.00006 -0.00025 0.00333 0.00307 -1.06680 D242 1.03633 0.00000 -0.00041 0.00324 0.00282 1.03915 D243 3.12554 0.00003 -0.00039 0.00348 0.00309 3.12864 Item Value Threshold Converged? Maximum Force 0.004006 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.595532 0.001800 NO RMS Displacement 0.114906 0.001200 NO Predicted change in Energy=-1.003438D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:33:11 2014, MaxMem= 1048576000 cpu: 3.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.049395 -0.560889 -0.574780 2 6 0 5.495874 0.754348 0.689872 3 6 0 5.681418 1.836163 -0.372596 4 6 0 5.787213 1.201131 -1.766828 5 6 0 6.735034 0.040194 -1.726954 6 1 0 6.619671 2.360531 -0.167458 7 1 0 4.789069 0.821626 -2.047628 8 1 0 7.138892 -0.343757 -2.656672 9 1 0 5.498989 1.149846 1.706604 10 8 0 6.565252 -0.190887 0.667172 11 8 0 4.250321 0.139504 0.398341 12 8 0 4.657440 2.815857 -0.323255 13 1 0 3.816637 2.339068 -0.218796 14 8 0 6.237991 2.150934 -2.720276 15 1 0 5.638962 2.912770 -2.638026 16 6 0 7.923884 -1.780154 -0.510307 17 8 0 8.881554 -1.830296 0.433581 18 8 0 7.741386 -2.718866 -1.254057 19 6 0 9.301126 -0.648728 1.139921 20 1 0 8.669889 -0.480355 2.014479 21 1 0 10.327697 -0.844615 1.450174 22 1 0 9.277754 0.231779 0.492194 23 6 0 2.704256 -0.486745 2.162749 24 6 0 1.402066 -0.731228 0.107159 25 6 0 1.877564 -2.182375 0.080264 26 6 0 3.406028 -2.179984 0.375638 27 6 0 3.850976 -0.946605 1.247930 28 1 0 2.571361 -1.252942 2.940500 29 1 0 1.732062 -2.621155 -0.907918 30 1 0 3.605339 -3.088790 0.961690 31 1 0 4.691242 -1.224859 1.887132 32 1 0 2.067881 -0.123510 -0.511645 33 8 0 1.458167 -0.304811 1.478809 34 8 0 0.123537 -0.443166 -0.383431 35 8 0 1.149737 -2.988682 0.996409 36 1 0 1.020265 -2.475736 1.810752 37 8 0 4.031875 -2.219351 -0.886867 38 1 0 4.998486 -2.237312 -0.801461 39 6 0 3.064620 0.825780 2.888568 40 8 0 2.171348 1.810495 2.797036 41 8 0 4.095736 0.919913 3.516425 42 6 0 -2.053393 0.251196 0.344050 43 6 0 -3.616574 -0.772399 -1.147254 44 6 0 -3.161395 -2.072814 -0.444163 45 6 0 -1.632052 -2.146157 -0.411129 46 6 0 -1.037066 -0.904618 0.331364 47 1 0 -2.778563 0.046557 1.141411 48 1 0 -3.532545 -2.917856 -1.040996 49 1 0 -1.331335 -3.052528 0.121535 50 1 0 -0.775191 -1.151380 1.357371 51 1 0 -3.623051 -0.893561 -2.233429 52 8 0 -2.723681 0.317937 -0.915634 53 8 0 -4.907163 -0.498124 -0.670275 54 8 0 -3.620721 -2.152327 0.895647 55 1 0 -4.571408 -1.939346 0.894778 56 8 0 -1.171412 -2.216984 -1.751882 57 1 0 -0.553076 -1.476121 -1.873342 58 6 0 -1.412618 1.595780 0.670988 59 8 0 -1.886241 2.589625 -0.089334 60 8 0 -0.612923 1.750795 1.570501 61 6 0 -1.374327 3.906648 0.206670 62 1 0 -1.878535 4.571895 -0.491974 63 1 0 -1.601318 4.178514 1.239113 64 1 0 -0.293636 3.934170 0.054264 65 6 0 -7.249719 -0.053120 -1.025672 66 6 0 -6.821811 1.381491 0.872408 67 6 0 -5.705267 2.183231 0.146466 68 6 0 -5.601305 1.783591 -1.332703 69 6 0 -5.799723 0.274169 -1.493472 70 1 0 -7.904542 -0.006807 -1.900408 71 1 0 -4.746599 1.983186 0.643930 72 1 0 -6.444838 2.258745 -1.844669 73 1 0 -5.663576 -0.024529 -2.539548 74 1 0 -6.401627 0.525355 1.404012 75 8 0 -7.765445 0.884727 -0.107077 76 8 0 -7.504336 2.152004 1.785128 77 1 0 -7.515509 3.058123 1.426861 78 8 0 -6.013787 3.571114 0.239695 79 1 0 -5.467845 4.017636 -0.428773 80 8 0 -4.440308 2.318576 -1.940023 81 1 0 -3.658338 1.910771 -1.515622 82 6 0 -7.289697 -1.485792 -0.478602 83 8 0 -7.388229 -2.362567 -1.496835 84 8 0 -7.176920 -1.798295 0.685623 85 1 0 1.377451 1.515998 2.292940 86 6 0 -7.349305 -3.753366 -1.123370 87 1 0 -6.400364 -3.992388 -0.636725 88 1 0 -8.168340 -3.986565 -0.440051 89 1 0 -7.453484 -4.308287 -2.054652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1295532 0.0238652 0.0223827 Leave Link 202 at Thu Mar 27 11:33:11 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7832.9075491527 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 11:33:11 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= 841 RedAO= T EigKep= 1.03D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 741 741 741 741 741 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:33:13 2014, MaxMem= 1048576000 cpu: 20.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:33:13 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= 0.000399 -0.005934 0.007239 Rot= 0.999998 0.002110 -0.000065 0.000576 Ang= 0.25 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= -2856.85935185949 Leave Link 401 at Thu Mar 27 11:33:19 2014, MaxMem= 1048576000 cpu: 47.0 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 670000000 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= -2856.91201731832 DIIS: error= 3.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.91201731832 IErMin= 1 ErrMin= 3.12D-03 ErrMax= 3.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-02 BMatP= 2.78D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.371 Goal= None Shift= 0.000 GapD= 1.371 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.25D-04 MaxDP=2.77D-02 OVMax= 2.76D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.25D-04 CP: 9.99D-01 E= -2856.95974294391 Delta-E= -0.047725625587 Rises=F Damp=F DIIS: error= 5.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95974294391 IErMin= 2 ErrMin= 5.15D-04 ErrMax= 5.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-04 BMatP= 2.78D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.15D-03 Coeff-Com: -0.458D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.455D-01 0.105D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.62D-05 MaxDP=6.39D-03 DE=-4.77D-02 OVMax= 1.55D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 7.40D-05 CP: 9.99D-01 1.06D+00 E= -2856.95921237973 Delta-E= 0.000530564175 Rises=F Damp=F DIIS: error= 9.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95974294391 IErMin= 2 ErrMin= 5.15D-04 ErrMax= 9.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 6.38D-04 IDIUse=3 WtCom= 2.48D-01 WtEn= 7.52D-01 Coeff-Com: -0.476D-01 0.674D+00 0.373D+00 Coeff-En: 0.000D+00 0.644D+00 0.356D+00 Coeff: -0.118D-01 0.651D+00 0.361D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.72D-05 MaxDP=5.04D-03 DE= 5.31D-04 OVMax= 1.28D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.82D-05 CP: 9.99D-01 1.07D+00 4.17D-01 E= -2856.96048538832 Delta-E= -0.001273008585 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96048538832 IErMin= 4 ErrMin= 1.39D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-05 BMatP= 6.38D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: -0.171D-01 0.195D+00 0.172D+00 0.650D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.170D-01 0.195D+00 0.171D+00 0.651D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=9.27D-06 MaxDP=8.88D-04 DE=-1.27D-03 OVMax= 1.85D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96029572762 Delta-E= 0.000189660695 Rises=F Damp=F DIIS: error= 8.28D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96029572762 IErMin= 1 ErrMin= 8.28D-05 ErrMax= 8.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 1.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.27D-06 MaxDP=8.88D-04 DE= 1.90D-04 OVMax= 1.63D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.51D-05 CP: 1.00D+00 E= -2856.96028213964 Delta-E= 0.000013587984 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96029572762 IErMin= 1 ErrMin= 8.28D-05 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-05 BMatP= 1.70D-05 IDIUse=3 WtCom= 4.31D-01 WtEn= 5.69D-01 Coeff-Com: 0.607D+00 0.393D+00 Coeff-En: 0.661D+00 0.339D+00 Coeff: 0.638D+00 0.362D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.63D-06 MaxDP=7.72D-04 DE= 1.36D-05 OVMax= 1.34D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 6.23D-06 CP: 1.00D+00 9.09D-01 E= -2856.96030949362 Delta-E= -0.000027353981 Rises=F Damp=F DIIS: error= 3.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96030949362 IErMin= 3 ErrMin= 3.14D-05 ErrMax= 3.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-07 BMatP= 1.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D+00 0.143D+00 0.746D+00 Coeff: 0.111D+00 0.143D+00 0.746D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=2.34D-04 DE=-2.74D-05 OVMax= 3.58D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.75D-06 CP: 1.00D+00 9.21D-01 9.07D-01 E= -2856.96030960744 Delta-E= -0.000000113821 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96030960744 IErMin= 4 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-07 BMatP= 9.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-02 0.472D-01 0.516D+00 0.439D+00 Coeff: -0.294D-02 0.472D-01 0.516D+00 0.439D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=9.95D-07 MaxDP=9.93D-05 DE=-1.14D-07 OVMax= 1.46D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.80D-07 CP: 1.00D+00 9.24D-01 9.21D-01 4.59D-01 E= -2856.96031025896 Delta-E= -0.000000651524 Rises=F Damp=F DIIS: error= 3.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96031025896 IErMin= 5 ErrMin= 3.30D-06 ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 8.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-02 0.253D-01 0.296D+00 0.265D+00 0.418D+00 Coeff: -0.422D-02 0.253D-01 0.296D+00 0.265D+00 0.418D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=2.00D-05 DE=-6.52D-07 OVMax= 4.02D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.71D-08 CP: 1.00D+00 9.25D-01 9.21D-01 4.63D-01 5.78D-01 E= -2856.96031027289 Delta-E= -0.000000013926 Rises=F Damp=F DIIS: error= 5.80D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96031027289 IErMin= 6 ErrMin= 5.80D-07 ErrMax= 5.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-10 BMatP= 1.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-02 0.930D-02 0.113D+00 0.102D+00 0.211D+00 0.567D+00 Coeff: -0.186D-02 0.930D-02 0.113D+00 0.102D+00 0.211D+00 0.567D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.18D-08 MaxDP=5.16D-06 DE=-1.39D-08 OVMax= 1.24D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.68D-08 CP: 1.00D+00 9.25D-01 9.21D-01 4.61D-01 6.26D-01 CP: 8.54D-01 E= -2856.96031027323 Delta-E= -0.000000000338 Rises=F Damp=F DIIS: error= 2.99D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96031027323 IErMin= 7 ErrMin= 2.99D-07 ErrMax= 2.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 6.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-03-0.509D-03-0.293D-02-0.200D-02 0.287D-01 0.375D+00 Coeff-Com: 0.602D+00 Coeff: -0.130D-03-0.509D-03-0.293D-02-0.200D-02 0.287D-01 0.375D+00 Coeff: 0.602D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=1.94D-06 DE=-3.38D-10 OVMax= 3.54D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 1.00D+00 9.25D-01 9.22D-01 4.63D-01 6.37D-01 CP: 9.49D-01 7.46D-01 E= -2856.96031027351 Delta-E= -0.000000000286 Rises=F Damp=F DIIS: error= 6.56D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96031027351 IErMin= 8 ErrMin= 6.56D-08 ErrMax= 6.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 1.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.113D-02-0.120D-01-0.105D-01-0.594D-02 0.140D+00 Coeff-Com: 0.296D+00 0.594D+00 Coeff: 0.101D-03-0.113D-02-0.120D-01-0.105D-01-0.594D-02 0.140D+00 Coeff: 0.296D+00 0.594D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=5.45D-09 MaxDP=4.45D-07 DE=-2.86D-10 OVMax= 7.00D-07 SCF Done: E(RB3LYP) = -2856.96031027 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0086 KE= 2.832539883664D+03 PE=-2.235638822432D+04 EE= 8.833980481230D+03 Leave Link 502 at Thu Mar 27 11:37:12 2014, MaxMem= 1048576000 cpu: 1852.7 (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 Thu Mar 27 11:37:13 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 11:37:13 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 Thu Mar 27 11:38:12 2014, MaxMem= 1048576000 cpu: 470.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.99317958D-02 5.19899037D-01-6.54413759D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000783010 0.000353701 -0.001316620 2 6 0.000950261 0.000539841 -0.000459006 3 6 0.000394174 -0.000493529 -0.000290451 4 6 -0.000432377 0.000059157 -0.000148103 5 6 -0.000398738 0.000457489 0.000369617 6 1 0.000467054 0.000475594 0.000037230 7 1 -0.000175442 0.000007582 -0.000080274 8 1 0.000141760 0.000010215 -0.000282152 9 1 0.000704188 0.000107588 -0.000121889 10 8 -0.001220112 0.000653952 -0.000325533 11 8 -0.000264005 -0.001339382 -0.000425317 12 8 -0.000335606 0.000043761 0.000368954 13 1 0.000105882 -0.000120228 -0.000552900 14 8 0.000098534 0.000258653 0.000134087 15 1 0.000050933 -0.000157055 -0.000080850 16 6 -0.002088657 -0.000147846 0.002653533 17 8 0.000940046 -0.000536780 -0.001603553 18 8 0.000899089 -0.000364080 0.000108611 19 6 0.000506883 0.000117683 0.001019316 20 1 0.000146903 -0.000228688 -0.000198369 21 1 0.000575261 -0.000435137 -0.000058795 22 1 0.000163362 0.000019572 -0.000153186 23 6 0.000715719 -0.000209181 -0.001162763 24 6 0.001321140 0.000728219 0.000204455 25 6 0.000243686 0.000192001 0.000731569 26 6 0.000121660 -0.000123976 0.000002441 27 6 -0.000759064 0.000513734 -0.000101320 28 1 -0.000427071 0.000125555 0.000670462 29 1 -0.000051439 -0.000328377 -0.000529508 30 1 0.000359988 -0.000001205 0.000214775 31 1 0.000543135 -0.000492640 -0.000260590 32 1 0.000239349 0.000242823 -0.000347085 33 8 -0.000519244 0.001448684 0.000478039 34 8 0.001299589 0.000863183 0.001828877 35 8 0.000501107 -0.000739003 -0.000115605 36 1 0.000255959 0.000116839 -0.000349840 37 8 -0.000255711 0.001401397 -0.000408780 38 1 0.000808170 -0.000716978 0.000936025 39 6 -0.003857566 -0.002093449 0.001506230 40 8 -0.000234606 -0.000335321 -0.000534192 41 8 0.000155304 0.001068664 -0.000697021 42 6 0.000300780 0.000058592 -0.000429325 43 6 0.000734164 -0.000448747 -0.000310435 44 6 0.000099455 -0.000166163 -0.000261350 45 6 0.000161780 0.000562901 -0.000786010 46 6 -0.000760569 0.000932147 0.000099736 47 1 0.000042574 -0.000002375 0.000458185 48 1 -0.000550700 -0.000027070 -0.000058445 49 1 0.000489558 -0.000213057 0.000266988 50 1 -0.000231383 0.000155709 0.000219332 51 1 0.000184042 -0.000404273 -0.000386543 52 8 -0.000450344 -0.000605532 0.000676423 53 8 0.001390101 0.001153278 0.000535091 54 8 -0.000136601 0.000439335 -0.000189262 55 1 -0.000514002 -0.000536380 -0.000403052 56 8 -0.001847750 -0.000498115 -0.000745589 57 1 0.000500099 -0.000629575 0.000392044 58 6 -0.000444095 -0.000081035 -0.000439470 59 8 0.000172753 0.000309395 0.000179435 60 8 0.000790301 0.000167531 0.000888195 61 6 -0.000051261 -0.000292742 -0.000311570 62 1 -0.000328371 0.000244737 -0.000337211 63 1 -0.000169651 -0.000002971 0.000460244 64 1 0.000421649 -0.000069934 -0.000037678 65 6 -0.000793924 -0.000124450 0.000131508 66 6 0.000625695 -0.000339053 -0.000898095 67 6 -0.000402115 -0.000365212 -0.000123066 68 6 0.000641152 -0.000596489 -0.000013337 69 6 -0.000595046 -0.000599048 0.000784113 70 1 -0.000287692 0.000423410 -0.000319101 71 1 0.000279254 -0.000096220 0.000388220 72 1 -0.000353186 0.000369594 -0.000435353 73 1 0.000107939 -0.000055515 -0.000217936 74 1 0.000325136 -0.000514521 -0.000089943 75 8 -0.000331737 0.000727202 0.000319607 76 8 0.000267043 0.000492843 -0.000241325 77 1 -0.000836334 0.000566757 -0.000113089 78 8 0.000204957 -0.000078247 0.000652366 79 1 -0.000324826 0.000070970 0.000047573 80 8 -0.000516908 0.000530642 0.000176911 81 1 -0.000260940 -0.000229503 -0.000346774 82 6 0.003898972 0.000851617 -0.000088313 83 8 -0.001185427 -0.000628608 0.000496510 84 8 -0.001959271 -0.000774872 0.000212711 85 1 0.000838112 -0.000580650 -0.000289267 86 6 0.000007681 0.000232723 -0.000149959 87 1 0.000372847 0.000069880 0.000169870 88 1 -0.000354105 -0.000029694 0.000255157 89 1 -0.000076294 -0.000312246 -0.000449241 ------------------------------------------------------------------- Cartesian Forces: Max 0.003898972 RMS 0.000687863 Leave Link 716 at Thu Mar 27 11:38:12 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 0.005891143 RMS 0.000851532 Search for a local minimum. Step number 13 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .85153D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -3.13D-04 DEPred=-1.00D-03 R= 3.11D-01 Trust test= 3.11D-01 RLast= 3.13D-01 DXMaxT set to 1.04D+00 ITU= 0 1 0 0 1 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00169 0.00305 0.00316 0.00338 0.00512 Eigenvalues --- 0.00547 0.00571 0.00590 0.00613 0.00684 Eigenvalues --- 0.00757 0.00845 0.00985 0.01041 0.01098 Eigenvalues --- 0.01116 0.01203 0.01260 0.01280 0.01299 Eigenvalues --- 0.01357 0.01366 0.01397 0.01423 0.01454 Eigenvalues --- 0.01470 0.01498 0.01531 0.01560 0.01561 Eigenvalues --- 0.01574 0.01603 0.01655 0.01711 0.01850 Eigenvalues --- 0.02133 0.02152 0.02196 0.02268 0.02316 Eigenvalues --- 0.02547 0.02687 0.03010 0.03087 0.03213 Eigenvalues --- 0.03262 0.03326 0.03656 0.03740 0.03905 Eigenvalues --- 0.04015 0.04234 0.04328 0.04521 0.04576 Eigenvalues --- 0.04624 0.04720 0.04820 0.04827 0.04833 Eigenvalues --- 0.04937 0.04974 0.05036 0.05049 0.05185 Eigenvalues --- 0.05235 0.05294 0.05302 0.05344 0.05645 Eigenvalues --- 0.05686 0.05789 0.05910 0.05927 0.05954 Eigenvalues --- 0.06240 0.06443 0.06614 0.06701 0.06810 Eigenvalues --- 0.06824 0.06837 0.06928 0.06996 0.07107 Eigenvalues --- 0.07128 0.07202 0.07259 0.07645 0.07765 Eigenvalues --- 0.07818 0.07911 0.08739 0.08852 0.09323 Eigenvalues --- 0.09402 0.09625 0.09656 0.10141 0.10231 Eigenvalues --- 0.10250 0.10673 0.10698 0.10715 0.10833 Eigenvalues --- 0.11314 0.11484 0.11729 0.12540 0.13088 Eigenvalues --- 0.13850 0.15342 0.15435 0.15750 0.15827 Eigenvalues --- 0.15867 0.15952 0.15976 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16012 Eigenvalues --- 0.16032 0.16038 0.16105 0.16156 0.16462 Eigenvalues --- 0.16785 0.17308 0.17392 0.18066 0.18271 Eigenvalues --- 0.18855 0.19083 0.19258 0.19305 0.20005 Eigenvalues --- 0.20099 0.20216 0.20476 0.20619 0.20847 Eigenvalues --- 0.21654 0.21995 0.23017 0.23693 0.23872 Eigenvalues --- 0.24805 0.24947 0.24975 0.24987 0.24991 Eigenvalues --- 0.24996 0.24997 0.25090 0.25183 0.25438 Eigenvalues --- 0.25868 0.25935 0.26397 0.26518 0.26839 Eigenvalues --- 0.27404 0.27475 0.27698 0.27741 0.27816 Eigenvalues --- 0.27867 0.28074 0.28193 0.28477 0.30098 Eigenvalues --- 0.30200 0.30410 0.30423 0.30464 0.30522 Eigenvalues --- 0.30560 0.30615 0.30650 0.30681 0.30735 Eigenvalues --- 0.30794 0.30868 0.30916 0.30988 0.31022 Eigenvalues --- 0.31078 0.31119 0.31237 0.31306 0.31409 Eigenvalues --- 0.31589 0.31724 0.31773 0.31815 0.31882 Eigenvalues --- 0.31922 0.31931 0.31955 0.31969 0.32471 Eigenvalues --- 0.32653 0.33524 0.34586 0.36186 0.36592 Eigenvalues --- 0.38006 0.38905 0.39088 0.40053 0.40753 Eigenvalues --- 0.40935 0.41060 0.41089 0.41176 0.41280 Eigenvalues --- 0.41742 0.41837 0.42655 0.42761 0.42986 Eigenvalues --- 0.43075 0.43609 0.43684 0.43739 0.43876 Eigenvalues --- 0.44140 0.44508 0.45745 0.46779 0.48161 Eigenvalues --- 0.50375 0.50732 0.51911 0.52272 0.52547 Eigenvalues --- 0.53195 0.53504 0.53602 0.53757 0.53804 Eigenvalues --- 0.53867 0.53973 0.54107 0.54124 0.54419 Eigenvalues --- 0.55280 0.55981 0.87773 0.89940 0.90305 Eigenvalues --- 0.90665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-6.43253869D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 3.13D-04 SmlDif= 1.00D-05 RMS Error= 0.1974998619D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.57795 0.42205 Iteration 1 RMS(Cart)= 0.10024607 RMS(Int)= 0.00323573 Iteration 2 RMS(Cart)= 0.00605583 RMS(Int)= 0.00006503 Iteration 3 RMS(Cart)= 0.00002997 RMS(Int)= 0.00006422 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006422 ITry= 1 IFail=0 DXMaxC= 7.03D-01 DCOld= 1.00D+10 DXMaxT= 1.04D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52661 0.00049 0.00073 -0.00161 -0.00085 2.52575 R2 2.61421 0.00019 0.00058 -0.00211 -0.00154 2.61267 R3 2.83805 0.00202 0.00140 -0.00312 -0.00171 2.83634 R4 2.88676 0.00013 -0.00027 0.00105 0.00078 2.88754 R5 2.06160 -0.00007 0.00217 -0.00469 -0.00252 2.05907 R6 2.69745 -0.00059 0.00076 -0.00515 -0.00443 2.69302 R7 2.68210 0.00070 0.00018 0.00127 0.00145 2.68355 R8 2.90203 -0.00028 0.00024 -0.00029 -0.00005 2.90198 R9 2.06782 0.00064 0.00206 -0.00369 -0.00162 2.06619 R10 2.67966 0.00011 -0.00025 0.00086 0.00061 2.68027 R11 2.83316 -0.00012 -0.00029 0.00114 0.00089 2.83405 R12 2.08655 0.00018 0.00123 -0.00248 -0.00124 2.08531 R13 2.68207 0.00008 -0.00029 0.00119 0.00090 2.68297 R14 2.04832 0.00029 0.00095 -0.00160 -0.00065 2.04767 R15 2.71287 0.00042 0.00165 -0.00449 -0.00284 2.71003 R16 1.83721 -0.00009 -0.00009 -0.00004 -0.00013 1.83708 R17 1.83799 -0.00016 -0.00016 0.00013 -0.00002 1.83797 R18 2.54277 0.00100 0.00160 -0.00383 -0.00223 2.54054 R19 2.28934 0.00008 0.00044 0.00014 0.00057 2.28991 R20 2.71954 0.00027 -0.00023 0.00115 0.00092 2.72046 R21 2.06289 -0.00028 0.00098 -0.00180 -0.00082 2.06206 R22 2.06013 0.00060 0.00176 -0.00313 -0.00137 2.05876 R23 2.06611 0.00010 0.00127 -0.00291 -0.00164 2.06447 R24 2.90510 0.00202 0.00136 0.00000 0.00138 2.90648 R25 2.07837 0.00044 0.00155 -0.00379 -0.00224 2.07613 R26 2.70806 -0.00151 -0.00197 0.00601 0.00403 2.71209 R27 2.91496 -0.00239 -0.00189 0.00114 -0.00075 2.91421 R28 2.88618 0.00120 0.00060 0.00059 0.00121 2.88739 R29 2.06625 0.00048 0.00221 -0.00437 -0.00215 2.06410 R30 2.71648 -0.00141 0.00016 -0.00349 -0.00335 2.71313 R31 2.64446 -0.00001 -0.00041 0.00447 0.00407 2.64853 R32 2.94182 -0.00047 -0.00049 0.00091 0.00042 2.94224 R33 2.06162 0.00062 0.00202 -0.00331 -0.00128 2.06034 R34 2.68526 -0.00034 -0.00039 0.00050 0.00011 2.68537 R35 2.97600 -0.00143 -0.00224 0.00561 0.00336 2.97936 R36 2.07793 0.00018 0.00161 -0.00398 -0.00237 2.07557 R37 2.66388 -0.00024 -0.00033 0.00110 0.00078 2.66466 R38 2.06322 0.00039 0.00190 -0.00373 -0.00183 2.06139 R39 2.71941 0.00135 0.00081 0.00043 0.00124 2.72065 R40 1.83511 -0.00027 -0.00025 0.00064 0.00039 1.83549 R41 1.83406 0.00090 -0.00027 0.00184 0.00157 1.83563 R42 2.51836 -0.00103 -0.00002 0.00010 0.00009 2.51844 R43 2.28826 -0.00015 0.00086 -0.00177 -0.00090 2.28736 R44 1.86223 -0.00035 -0.00046 0.00068 0.00022 1.86246 R45 2.90857 -0.00033 -0.00090 0.00343 0.00252 2.91110 R46 2.07314 0.00031 0.00144 -0.00234 -0.00090 2.07224 R47 2.69943 0.00033 0.00197 -0.00721 -0.00526 2.69417 R48 2.88168 0.00049 -0.00067 0.00251 0.00184 2.88352 R49 2.92304 -0.00077 -0.00043 -0.00166 -0.00208 2.92096 R50 2.06534 0.00043 0.00186 -0.00394 -0.00208 2.06326 R51 2.69889 0.00005 0.00114 -0.00337 -0.00224 2.69666 R52 2.65125 0.00053 -0.00035 0.00382 0.00347 2.65472 R53 2.89404 0.00033 0.00130 -0.00470 -0.00340 2.89064 R54 2.07703 0.00024 0.00133 -0.00248 -0.00116 2.07587 R55 2.68075 -0.00035 -0.00060 0.00199 0.00139 2.68214 R56 2.95591 0.00186 0.00233 -0.00583 -0.00349 2.95242 R57 2.06635 0.00044 0.00154 -0.00121 0.00033 2.06668 R58 2.68236 -0.00004 -0.00007 0.00017 0.00010 2.68246 R59 2.05465 0.00012 0.00173 -0.00361 -0.00188 2.05276 R60 2.71934 0.00065 0.00002 0.00353 0.00355 2.72289 R61 1.84107 0.00038 0.00017 -0.00098 -0.00082 1.84025 R62 1.83797 -0.00021 -0.00075 0.00246 0.00171 1.83968 R63 2.52838 0.00014 0.00123 -0.00265 -0.00142 2.52696 R64 2.29325 0.00120 0.00099 -0.00177 -0.00078 2.29246 R65 2.72817 -0.00020 -0.00024 0.00043 0.00019 2.72836 R66 2.05701 0.00052 0.00172 -0.00313 -0.00141 2.05560 R67 2.06264 0.00047 0.00134 -0.00241 -0.00107 2.06157 R68 2.06307 0.00042 0.00137 -0.00246 -0.00109 2.06198 R69 2.94485 0.00064 -0.00046 0.00351 0.00304 2.94789 R70 2.06672 0.00045 0.00189 -0.00313 -0.00124 2.06549 R71 2.66535 0.00005 0.00060 -0.00316 -0.00257 2.66278 R72 2.89901 0.00069 0.00045 -0.00128 -0.00084 2.89817 R73 2.93757 -0.00099 -0.00131 0.00369 0.00238 2.93995 R74 2.06329 0.00049 0.00216 -0.00409 -0.00193 2.06136 R75 2.73626 -0.00056 0.00012 -0.00082 -0.00069 2.73557 R76 2.59972 0.00064 0.00051 -0.00052 -0.00001 2.59971 R77 2.90211 0.00028 0.00023 -0.00256 -0.00234 2.89976 R78 2.07572 0.00044 0.00145 -0.00280 -0.00136 2.07436 R79 2.69251 0.00006 0.00016 -0.00071 -0.00054 2.69197 R80 2.89293 0.00027 0.00042 -0.00066 -0.00023 2.89270 R81 2.06960 0.00064 0.00205 -0.00364 -0.00159 2.06801 R82 2.67445 -0.00045 -0.00103 0.00231 0.00128 2.67573 R83 2.07184 0.00024 0.00171 -0.00392 -0.00221 2.06963 R84 1.84142 0.00058 0.00021 -0.00032 -0.00011 1.84131 R85 1.83633 -0.00019 -0.00063 0.00189 0.00126 1.83759 R86 1.84952 -0.00026 -0.00014 0.00013 -0.00001 1.84951 R87 2.54605 0.00029 0.00008 0.00187 0.00194 2.54799 R88 2.28789 0.00022 0.00114 -0.00380 -0.00266 2.28523 R89 2.72233 -0.00001 0.00030 -0.00166 -0.00136 2.72097 R90 2.06529 0.00038 0.00121 -0.00195 -0.00074 2.06455 R91 2.06329 0.00043 0.00134 -0.00230 -0.00095 2.06234 R92 2.05805 0.00055 0.00164 -0.00282 -0.00118 2.05686 A1 2.17866 -0.00051 -0.00069 0.00060 -0.00033 2.17833 A2 2.13991 -0.00052 -0.00143 0.00604 0.00460 2.14451 A3 1.96317 0.00099 0.00227 -0.00800 -0.00572 1.95745 A4 1.97264 -0.00031 -0.00115 0.00664 0.00554 1.97818 A5 1.94647 0.00068 0.00047 -0.00359 -0.00335 1.94311 A6 1.84472 0.00065 0.00016 -0.00184 -0.00166 1.84306 A7 1.82631 0.00006 0.00009 0.00146 0.00164 1.82795 A8 1.92942 0.00119 0.00243 0.00353 0.00593 1.93535 A9 1.94692 -0.00236 -0.00203 -0.00626 -0.00826 1.93866 A10 1.92514 -0.00030 0.00022 -0.00236 -0.00228 1.92286 A11 1.88927 -0.00026 0.00046 -0.00086 -0.00037 1.88890 A12 1.95774 0.00061 -0.00082 0.00258 0.00182 1.95956 A13 1.88524 0.00061 0.00113 0.00031 0.00146 1.88670 A14 1.94661 -0.00064 -0.00125 0.00082 -0.00037 1.94625 A15 1.85623 0.00001 0.00040 -0.00053 -0.00016 1.85607 A16 1.91730 0.00020 -0.00059 0.00526 0.00457 1.92187 A17 1.88676 -0.00012 0.00087 -0.00436 -0.00348 1.88328 A18 1.93376 -0.00009 -0.00045 0.00232 0.00191 1.93567 A19 1.88822 -0.00040 0.00086 -0.00508 -0.00420 1.88402 A20 1.91269 0.00030 -0.00036 0.00105 0.00072 1.91342 A21 1.92440 0.00009 -0.00028 0.00061 0.00031 1.92471 A22 2.11728 0.00035 0.00057 0.00025 0.00069 2.11797 A23 2.08552 -0.00007 -0.00035 0.00144 0.00114 2.08666 A24 2.07948 -0.00028 -0.00013 -0.00217 -0.00226 2.07722 A25 2.04157 -0.00013 0.00069 -0.00812 -0.00777 2.03380 A26 2.03790 0.00181 0.00094 0.00178 0.00272 2.04062 A27 1.86443 -0.00029 0.00103 -0.00299 -0.00196 1.86247 A28 1.84601 0.00002 -0.00021 0.00075 0.00055 1.84656 A29 2.06552 0.00589 0.00390 -0.00339 0.00046 2.06598 A30 2.11180 -0.00191 0.00046 -0.00352 -0.00312 2.10869 A31 2.10481 -0.00393 -0.00393 0.00488 0.00090 2.10571 A32 2.11905 0.00490 0.00220 -0.00248 -0.00028 2.11878 A33 1.92972 -0.00006 0.00044 -0.00324 -0.00280 1.92691 A34 1.84076 -0.00066 -0.00088 0.00167 0.00080 1.84155 A35 1.94358 0.00009 -0.00098 0.00295 0.00197 1.94554 A36 1.92221 0.00023 0.00051 -0.00076 -0.00025 1.92197 A37 1.91564 0.00029 0.00055 -0.00046 0.00009 1.91573 A38 1.91074 0.00009 0.00032 -0.00010 0.00022 1.91097 A39 1.87817 -0.00064 0.00134 -0.00108 0.00029 1.87846 A40 1.98513 0.00011 0.00033 -0.00153 -0.00130 1.98383 A41 1.93936 0.00463 0.00383 -0.00172 0.00212 1.94148 A42 1.89745 0.00093 0.00144 -0.00527 -0.00382 1.89363 A43 1.86321 -0.00074 -0.00100 0.00216 0.00116 1.86436 A44 1.89619 -0.00433 -0.00596 0.00742 0.00152 1.89772 A45 1.90555 -0.00028 0.00051 0.00030 0.00083 1.90638 A46 1.86137 0.00017 -0.00005 0.00002 -0.00012 1.86124 A47 2.06446 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0.00287 -0.00479 -0.00193 -2.74004 D138 -0.58376 -0.00042 0.00422 -0.01360 -0.00937 -0.59313 D139 -2.63674 -0.00044 0.00298 -0.01116 -0.00819 -2.64493 D140 1.50707 0.00017 0.00430 -0.01064 -0.00634 1.50073 D141 -2.72490 0.00008 0.00508 -0.01469 -0.00959 -2.73449 D142 1.50530 0.00006 0.00383 -0.01224 -0.00840 1.49690 D143 -0.63407 0.00068 0.00516 -0.01172 -0.00656 -0.64063 D144 -0.52469 0.00032 -0.00597 0.02369 0.01777 -0.50691 D145 -2.63086 0.00035 -0.00475 0.02218 0.01746 -2.61340 D146 1.56189 -0.00057 -0.00815 0.02614 0.01801 1.57991 D147 -2.69453 0.00083 0.00457 -0.00193 0.00262 -2.69192 D148 -0.58622 0.00032 0.00498 -0.00803 -0.00305 -0.58926 D149 1.43840 0.00106 0.00672 -0.00754 -0.00080 1.43760 D150 1.01905 0.00007 -0.00016 0.00411 0.00394 1.02299 D151 3.10542 -0.00016 -0.00060 0.00245 0.00183 3.10725 D152 -1.11040 -0.00094 -0.00605 0.01944 0.01337 -1.09703 D153 3.06426 0.00025 0.00009 0.00253 0.00262 3.06688 D154 -1.13256 0.00002 -0.00035 0.00086 0.00051 -1.13205 D155 0.93481 -0.00076 -0.00579 0.01786 0.01205 0.94686 D156 -1.12320 0.00035 0.00072 0.00038 0.00111 -1.12210 D157 0.96317 0.00012 0.00028 -0.00129 -0.00101 0.96216 D158 3.03053 -0.00066 -0.00517 0.01571 0.01053 3.04107 D159 0.84201 0.00034 0.00193 -0.01542 -0.01349 0.82851 D160 2.95942 0.00024 0.00204 -0.01442 -0.01238 2.94704 D161 -1.26093 0.00062 0.00352 -0.01616 -0.01264 -1.27357 D162 -2.42051 0.00022 0.00113 -0.02424 -0.02309 -2.44360 D163 -0.36951 0.00024 -0.00084 -0.00991 -0.01075 -0.38025 D164 1.73782 -0.00010 -0.00067 -0.01580 -0.01646 1.72136 D165 1.77454 0.00008 0.00237 -0.02711 -0.02473 1.74981 D166 -2.45764 0.00011 0.00040 -0.01278 -0.01239 -2.47003 D167 -0.35031 -0.00023 0.00057 -0.01867 -0.01811 -0.36841 D168 -0.32791 -0.00032 0.00608 -0.04539 -0.03930 -0.36721 D169 1.72310 -0.00030 0.00411 -0.03106 -0.02695 1.69614 D170 -2.45276 -0.00064 0.00429 -0.03695 -0.03267 -2.48543 D171 2.16157 0.00073 -0.03125 0.18522 0.15398 2.31555 D172 0.04038 0.00055 -0.03522 0.19845 0.16325 0.20363 D173 -2.05743 0.00024 -0.03440 0.19302 0.15859 -1.89885 D174 2.75402 0.00001 0.00679 -0.00269 0.00412 2.75814 D175 -1.47442 -0.00008 0.00713 -0.00792 -0.00080 -1.47522 D176 0.67662 -0.00008 0.00791 -0.00564 0.00226 0.67888 D177 3.09048 0.00000 -0.00047 0.00117 0.00070 3.09118 D178 0.01218 -0.00001 0.00462 -0.01362 -0.00901 0.00317 D179 -3.12646 0.00006 0.00070 -0.00256 -0.00185 -3.12831 D180 -1.03595 -0.00001 0.00094 -0.00352 -0.00259 -1.03854 D181 1.07375 -0.00004 0.00103 -0.00349 -0.00246 1.07130 D182 -2.56268 -0.00005 -0.00154 0.01184 0.01030 -2.55238 D183 1.60227 -0.00030 -0.00453 0.01574 0.01120 1.61347 D184 -0.50056 -0.00008 -0.00111 0.00916 0.00805 -0.49251 D185 1.67938 0.00020 0.00030 0.01020 0.01051 1.68989 D186 -0.43885 -0.00005 -0.00269 0.01410 0.01141 -0.42744 D187 -2.54168 0.00017 0.00073 0.00753 0.00826 -2.53342 D188 -0.51820 0.00018 -0.00038 0.00785 0.00747 -0.51073 D189 -2.63643 -0.00007 -0.00337 0.01174 0.00837 -2.62806 D190 1.54393 0.00015 0.00005 0.00517 0.00522 1.54915 D191 -0.67735 -0.00012 0.00188 -0.01486 -0.01298 -0.69033 D192 -2.73938 0.00028 0.00429 -0.01928 -0.01499 -2.75437 D193 1.49043 0.00054 0.00498 -0.02291 -0.01793 1.47250 D194 -1.41996 -0.00063 -0.02092 0.07020 0.04928 -1.37067 D195 1.65648 0.00099 0.00098 0.12292 0.12386 1.78035 D196 0.62384 -0.00059 -0.02115 0.06968 0.04854 0.67238 D197 -2.58291 0.00103 0.00075 0.12239 0.12312 -2.45979 D198 2.65513 -0.00089 -0.02263 0.07401 0.05142 2.70654 D199 -0.55162 0.00074 -0.00073 0.12672 0.12600 -0.42562 D200 1.69683 -0.00001 0.00101 0.01904 0.02003 1.71686 D201 -0.40526 -0.00012 0.00035 0.02032 0.02067 -0.38460 D202 -2.48592 0.00028 0.00123 0.01767 0.01889 -2.46703 D203 -0.38036 -0.00023 0.00148 0.01655 0.01802 -0.36234 D204 -2.48245 -0.00034 0.00083 0.01782 0.01866 -2.46380 D205 1.72007 0.00007 0.00171 0.01518 0.01688 1.73695 D206 -2.48080 0.00033 0.00325 0.01552 0.01877 -2.46203 D207 1.70029 0.00022 0.00260 0.01680 0.01940 1.71969 D208 -0.38037 0.00063 0.00348 0.01415 0.01762 -0.36274 D209 1.12762 0.00052 -0.00088 -0.00096 -0.00188 1.12574 D210 -0.97849 0.00038 0.00034 -0.00520 -0.00488 -0.98337 D211 -3.01652 -0.00003 -0.00046 -0.00423 -0.00471 -3.02124 D212 0.56628 0.00035 -0.00282 0.01241 0.00958 0.57586 D213 2.70120 0.00036 -0.00243 0.01279 0.01035 2.71155 D214 -1.54121 0.00045 -0.00288 0.01417 0.01130 -1.52990 D215 -0.67812 -0.00043 -0.00356 -0.01575 -0.01931 -0.69744 D216 1.32751 -0.00029 -0.00365 -0.01927 -0.02293 1.30458 D217 -2.95268 -0.00055 -0.00325 -0.02303 -0.02629 -2.97896 D218 1.41881 -0.00016 -0.00297 -0.01763 -0.02061 1.39820 D219 -2.85874 -0.00002 -0.00306 -0.02116 -0.02423 -2.88297 D220 -0.85575 -0.00028 -0.00266 -0.02492 -0.02758 -0.88333 D221 -2.76927 0.00015 -0.00216 -0.01869 -0.02086 -2.79013 D222 -0.76364 0.00029 -0.00225 -0.02222 -0.02447 -0.78812 D223 1.23936 0.00003 -0.00185 -0.02597 -0.02783 1.21153 D224 -2.85345 0.00013 -0.01539 0.07760 0.06223 -2.79122 D225 -0.73124 -0.00009 -0.01637 0.07654 0.06015 -0.67109 D226 1.35929 0.00030 -0.01500 0.07549 0.06049 1.41978 D227 -0.94612 -0.00022 0.00186 0.00819 0.01004 -0.93608 D228 1.10651 0.00028 0.00395 0.00088 0.00481 1.11132 D229 -3.07927 -0.00003 0.00007 0.00918 0.00923 -3.07003 D230 -2.95592 -0.00023 0.00187 0.01049 0.01236 -2.94356 D231 -0.90330 0.00027 0.00396 0.00318 0.00713 -0.89616 D232 1.19412 -0.00005 0.00008 0.01148 0.01155 1.20567 D233 1.29110 -0.00004 0.00169 0.01345 0.01514 1.30625 D234 -2.93946 0.00046 0.00379 0.00614 0.00992 -2.92954 D235 -0.84205 0.00015 -0.00009 0.01444 0.01434 -0.82771 D236 1.13733 0.00024 -0.00480 0.01201 0.00721 1.14454 D237 -1.08844 0.00029 -0.00367 0.00586 0.00219 -1.08625 D238 -3.13138 0.00018 -0.00408 0.00914 0.00506 -3.12632 D239 3.07531 0.00083 0.01363 0.01236 0.02603 3.10134 D240 -0.00201 -0.00087 -0.00800 -0.03950 -0.04754 -0.04955 D241 -1.06680 0.00004 -0.00130 0.00636 0.00507 -1.06173 D242 1.03915 -0.00004 -0.00119 0.00587 0.00468 1.04383 D243 3.12864 0.00001 -0.00131 0.00637 0.00507 3.13370 Item Value Threshold Converged? Maximum Force 0.005891 0.000450 NO RMS Force 0.000852 0.000300 NO Maximum Displacement 0.702768 0.001800 NO RMS Displacement 0.102166 0.001200 NO Predicted change in Energy=-9.847675D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:38:13 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.958528 -0.639116 -0.515849 2 6 0 5.510903 0.823385 0.695691 3 6 0 5.724164 1.839150 -0.425730 4 6 0 5.775362 1.125092 -1.784319 5 6 0 6.647270 -0.091835 -1.694841 6 1 0 6.687469 2.330316 -0.263613 7 1 0 4.752515 0.793066 -2.031816 8 1 0 6.987327 -0.563169 -2.609365 9 1 0 5.533632 1.267429 1.690462 10 8 0 6.546250 -0.155724 0.712096 11 8 0 4.248408 0.227328 0.436032 12 8 0 4.745703 2.865874 -0.414357 13 1 0 3.886975 2.432126 -0.274704 14 8 0 6.269042 1.992369 -2.794194 15 1 0 5.710512 2.787727 -2.756496 16 6 0 7.716640 -1.928476 -0.390993 17 8 0 8.732696 -1.989689 0.487232 18 8 0 7.369497 -2.914608 -1.003711 19 6 0 9.321286 -0.796696 1.037500 20 1 0 8.793881 -0.495570 1.944074 21 1 0 10.351160 -1.062144 1.273718 22 1 0 9.312615 0.023147 0.315508 23 6 0 2.701325 -0.420282 2.198618 24 6 0 1.421844 -0.656313 0.130736 25 6 0 1.911123 -2.102771 0.076196 26 6 0 3.433759 -2.096000 0.401279 27 6 0 3.857251 -0.860612 1.284549 28 1 0 2.579267 -1.188721 2.974254 29 1 0 1.790907 -2.520505 -0.923689 30 1 0 3.625301 -3.004703 0.987733 31 1 0 4.698070 -1.132638 1.924049 32 1 0 2.090096 -0.027938 -0.462258 33 8 0 1.450994 -0.264191 1.511568 34 8 0 0.147843 -0.370585 -0.378775 35 8 0 1.171864 -2.935088 0.959425 36 1 0 0.990979 -2.426005 1.766606 37 8 0 4.086135 -2.127196 -0.848420 38 1 0 5.044496 -2.248060 -0.745939 39 6 0 3.035013 0.898290 2.925392 40 8 0 2.131123 1.872077 2.821377 41 8 0 4.070940 1.014863 3.540513 42 6 0 -2.050049 0.292499 0.351849 43 6 0 -3.600227 -0.730294 -1.156980 44 6 0 -3.119151 -2.037859 -0.487618 45 6 0 -1.590351 -2.081814 -0.461083 46 6 0 -1.019023 -0.851462 0.314003 47 1 0 -2.761292 0.065439 1.155011 48 1 0 -3.475253 -2.874001 -1.104685 49 1 0 -1.266639 -2.995009 0.046200 50 1 0 -0.765715 -1.120788 1.335420 51 1 0 -3.601755 -0.826485 -2.244564 52 8 0 -2.737771 0.375821 -0.894225 53 8 0 -4.900741 -0.500128 -0.678237 54 8 0 -3.575218 -2.162864 0.850612 55 1 0 -4.526996 -1.956878 0.854094 56 8 0 -1.148695 -2.092208 -1.810083 57 1 0 -0.442295 -1.425194 -1.871953 58 6 0 -1.424448 1.640523 0.697984 59 8 0 -1.892238 2.635861 -0.062675 60 8 0 -0.633576 1.792979 1.605143 61 6 0 -1.393584 3.954095 0.250563 62 1 0 -1.888676 4.620975 -0.451870 63 1 0 -1.641023 4.217944 1.279785 64 1 0 -0.311055 3.989659 0.118328 65 6 0 -7.251368 -0.100452 -1.030671 66 6 0 -6.871712 1.309839 0.895865 67 6 0 -5.759111 2.141973 0.195839 68 6 0 -5.649580 1.781709 -1.291733 69 6 0 -5.807582 0.271992 -1.489184 70 1 0 -7.906146 -0.061502 -1.904979 71 1 0 -4.800982 1.936469 0.690523 72 1 0 -6.509071 2.242943 -1.787842 73 1 0 -5.658264 -0.000262 -2.539446 74 1 0 -6.446193 0.454549 1.422464 75 8 0 -7.793063 0.811946 -0.103516 76 8 0 -7.577955 2.057948 1.809171 77 1 0 -7.606162 2.966010 1.456970 78 8 0 -6.077415 3.524706 0.322370 79 1 0 -5.573126 3.981931 -0.372051 80 8 0 -4.510211 2.369915 -1.892340 81 1 0 -3.713143 1.973453 -1.485657 82 6 0 -7.244758 -1.542237 -0.507902 83 8 0 -7.251904 -2.401212 -1.547193 84 8 0 -7.243934 -1.871257 0.655772 85 1 0 1.338309 1.565144 2.322794 86 6 0 -7.194427 -3.796301 -1.195533 87 1 0 -6.274124 -4.015258 -0.649012 88 1 0 -8.049158 -4.068844 -0.574099 89 1 0 -7.217003 -4.337574 -2.139581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1288840 0.0240431 0.0225175 Leave Link 202 at Thu Mar 27 11:38:13 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7842.8688439977 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 11:38:13 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= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 747 747 747 747 747 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:38:15 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:38:15 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.020840 0.002185 0.016003 Rot= 0.999998 0.001576 0.000905 0.000371 Ang= 0.21 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= -2856.85931020002 Leave Link 401 at Thu Mar 27 11:38:21 2014, MaxMem= 1048576000 cpu: 43.9 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.88602887843 DIIS: error= 4.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.88602887843 IErMin= 1 ErrMin= 4.70D-03 ErrMax= 4.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-02 BMatP= 3.98D-02 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.70D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.369 Goal= None Shift= 0.000 GapD= 1.369 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.02D-04 MaxDP=3.67D-02 OVMax= 5.72D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.01D-04 CP: 9.99D-01 E= -2856.96017838672 Delta-E= -0.074149508288 Rises=F Damp=F DIIS: error= 7.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96017838672 IErMin= 2 ErrMin= 7.43D-04 ErrMax= 7.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-04 BMatP= 3.98D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.43D-03 Coeff-Com: -0.526D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.522D-01 0.105D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.91D-05 MaxDP=7.65D-03 DE=-7.41D-02 OVMax= 8.95D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.38D-05 CP: 9.99D-01 1.07D+00 E= -2856.96011870294 Delta-E= 0.000059683782 Rises=F Damp=F DIIS: error= 9.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96017838672 IErMin= 2 ErrMin= 7.43D-04 ErrMax= 9.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-03 BMatP= 9.41D-04 IDIUse=3 WtCom= 2.43D-01 WtEn= 7.57D-01 Coeff-Com: -0.486D-01 0.641D+00 0.408D+00 Coeff-En: 0.000D+00 0.516D+00 0.484D+00 Coeff: -0.118D-01 0.547D+00 0.465D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=5.49D-05 MaxDP=8.45D-03 DE= 5.97D-05 OVMax= 1.14D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.80D-05 CP: 9.99D-01 1.09D+00 3.65D-01 E= -2856.96117139812 Delta-E= -0.001052695177 Rises=F Damp=F DIIS: error= 4.97D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96117139812 IErMin= 4 ErrMin= 4.97D-04 ErrMax= 4.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-04 BMatP= 9.41D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.97D-03 Coeff-Com: -0.183D-01 0.195D+00 0.316D+00 0.507D+00 Coeff-En: 0.000D+00 0.000D+00 0.194D+00 0.806D+00 Coeff: -0.182D-01 0.194D+00 0.315D+00 0.509D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=3.46D-03 DE=-1.05D-03 OVMax= 4.81D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 9.45D-06 CP: 9.99D-01 1.09D+00 5.26D-01 5.91D-01 E= -2856.96140777399 Delta-E= -0.000236375874 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96140777399 IErMin= 5 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-05 BMatP= 3.35D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.625D-02 0.549D-01 0.161D+00 0.332D+00 0.458D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.624D-02 0.549D-01 0.160D+00 0.332D+00 0.459D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=5.02D-06 MaxDP=6.27D-04 DE=-2.36D-04 OVMax= 1.02D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96135371651 Delta-E= 0.000054057484 Rises=F Damp=F DIIS: error= 8.44D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96135371651 IErMin= 1 ErrMin= 8.44D-05 ErrMax= 8.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-06 BMatP= 7.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=5.02D-06 MaxDP=6.27D-04 DE= 5.41D-05 OVMax= 3.54D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 E= -2856.96135882860 Delta-E= -0.000005112095 Rises=F Damp=F DIIS: error= 4.43D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96135882860 IErMin= 2 ErrMin= 4.43D-05 ErrMax= 4.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-06 BMatP= 7.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D+00 0.693D+00 Coeff: 0.307D+00 0.693D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.36D-06 MaxDP=3.65D-04 DE=-5.11D-06 OVMax= 5.71D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.35D-06 CP: 1.00D+00 9.93D-01 E= -2856.96135837480 Delta-E= 0.000000453801 Rises=F Damp=F DIIS: error= 4.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96135882860 IErMin= 3 ErrMin= 4.12D-05 ErrMax= 4.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-06 BMatP= 2.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.617D-02 0.524D+00 0.470D+00 Coeff: 0.617D-02 0.524D+00 0.470D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=2.35D-04 DE= 4.54D-07 OVMax= 3.57D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.01D-07 CP: 1.00D+00 1.01D+00 4.92D-01 E= -2856.96136088244 Delta-E= -0.000002507642 Rises=F Damp=F DIIS: error= 8.37D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96136088244 IErMin= 4 ErrMin= 8.37D-06 ErrMax= 8.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 2.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-02 0.318D+00 0.302D+00 0.385D+00 Coeff: -0.467D-02 0.318D+00 0.302D+00 0.385D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.66D-07 MaxDP=4.26D-05 DE=-2.51D-06 OVMax= 6.07D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 1.01D+00 4.99D-01 4.60D-01 E= -2856.96136096929 Delta-E= -0.000000086844 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96136096929 IErMin= 5 ErrMin= 1.58D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-02 0.128D+00 0.123D+00 0.199D+00 0.553D+00 Coeff: -0.281D-02 0.128D+00 0.123D+00 0.199D+00 0.553D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=6.98D-08 MaxDP=7.95D-06 DE=-8.68D-08 OVMax= 1.04D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.36D-08 CP: 1.00D+00 1.01D+00 4.95D-01 4.67D-01 7.43D-01 E= -2856.96136097151 Delta-E= -0.000000002223 Rises=F Damp=F DIIS: error= 3.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96136097151 IErMin= 6 ErrMin= 3.00D-07 ErrMax= 3.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 2.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.928D-03 0.334D-01 0.325D-01 0.612D-01 0.254D+00 0.620D+00 Coeff: -0.928D-03 0.334D-01 0.325D-01 0.612D-01 0.254D+00 0.620D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=1.62D-06 DE=-2.22D-09 OVMax= 3.15D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 1.01D+00 4.96D-01 4.76D-01 7.77D-01 CP: 8.52D-01 E= -2856.96136097186 Delta-E= -0.000000000353 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96136097186 IErMin= 7 ErrMin= 1.73D-07 ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-11 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-03 0.148D-02 0.163D-02 0.749D-02 0.686D-01 0.352D+00 Coeff-Com: 0.569D+00 Coeff: -0.149D-03 0.148D-02 0.163D-02 0.749D-02 0.686D-01 0.352D+00 Coeff: 0.569D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=8.85D-09 MaxDP=1.29D-06 DE=-3.53D-10 OVMax= 1.86D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.45D-09 CP: 1.00D+00 1.01D+00 4.96D-01 4.77D-01 7.85D-01 CP: 8.95D-01 6.64D-01 E= -2856.96136097189 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96136097189 IErMin= 8 ErrMin= 1.00D-07 ErrMax= 1.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 4.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.593D-04-0.483D-02-0.460D-02-0.571D-02 0.197D-02 0.133D+00 Coeff-Com: 0.401D+00 0.479D+00 Coeff: 0.593D-04-0.483D-02-0.460D-02-0.571D-02 0.197D-02 0.133D+00 Coeff: 0.401D+00 0.479D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.96D-09 MaxDP=5.35D-07 DE=-2.55D-11 OVMax= 7.20D-07 SCF Done: E(RB3LYP) = -2856.96136097 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0086 KE= 2.832573954817D+03 PE=-2.237650974833D+04 EE= 8.844105588546D+03 Leave Link 502 at Thu Mar 27 11:41:45 2014, MaxMem= 1048576000 cpu: 1629.6 (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 Thu Mar 27 11:41:46 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 11:41:46 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 Thu Mar 27 11:42:42 2014, MaxMem= 1048576000 cpu: 443.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.04670757D-01 5.23459689D-01-8.26354021D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047609 0.001902285 -0.003038486 2 6 -0.000770941 -0.001092366 -0.002581336 3 6 0.000471594 -0.000433070 0.000133922 4 6 -0.000517524 -0.000029063 -0.000065891 5 6 0.000341011 0.001260134 0.000803248 6 1 0.000975109 0.000783011 0.000135522 7 1 -0.000183331 -0.000249204 -0.000444816 8 1 0.000105251 -0.000154463 -0.000686034 9 1 0.000218591 0.000614727 0.001141183 10 8 0.001644989 0.000092461 0.000572463 11 8 -0.000664322 0.000972626 0.001282246 12 8 -0.000296717 -0.000281179 0.000458079 13 1 -0.000156694 0.000015861 -0.000687154 14 8 0.000148348 0.000297487 0.000256799 15 1 0.000093031 -0.000178180 -0.000082357 16 6 -0.001667849 0.002450833 0.007263390 17 8 0.000911809 -0.001215180 -0.003267521 18 8 0.000296978 -0.002197718 -0.001391490 19 6 0.000019502 0.000175039 0.000768540 20 1 -0.000468312 -0.000200226 0.000169536 21 1 0.000888443 -0.000564544 0.000149346 22 1 -0.000156621 0.000217013 -0.000713069 23 6 -0.000096807 -0.000095471 -0.001459098 24 6 0.000907602 0.000669164 -0.000458581 25 6 0.000262744 0.000741115 0.001655453 26 6 0.000085336 -0.000063138 -0.000864426 27 6 -0.000976711 -0.000506143 -0.000680588 28 1 -0.000560462 -0.000481982 0.000705891 29 1 0.000063461 -0.000334233 -0.001143940 30 1 0.000315356 -0.000441547 0.000468852 31 1 0.000687250 -0.000399154 0.000228876 32 1 0.000627412 0.000636114 -0.000535695 33 8 -0.000700678 0.001243912 0.000838524 34 8 0.001438706 0.000603853 0.002697773 35 8 0.000222353 -0.000730760 0.000176247 36 1 0.000831108 0.000044007 0.000014671 37 8 -0.001122310 0.001063066 0.000793662 38 1 0.000477122 -0.002253062 0.000124341 39 6 -0.001954394 -0.001206074 -0.002584484 40 8 -0.000732975 -0.000465827 0.000465237 41 8 0.000305211 0.001018775 0.000699887 42 6 0.000567671 0.000266290 0.000205044 43 6 0.000361006 -0.000320091 0.000569397 44 6 0.000283922 -0.000679083 0.000135892 45 6 -0.000706144 0.001009296 -0.001186337 46 6 -0.000847512 0.001196661 -0.000713707 47 1 -0.000245430 -0.000312453 0.000806880 48 1 -0.000789058 -0.000221080 -0.000369947 49 1 0.000702099 -0.000577508 0.000094085 50 1 -0.000129982 0.000163572 0.000874886 51 1 0.000309492 -0.000165987 -0.000947439 52 8 -0.000971465 -0.000409599 -0.000840836 53 8 0.000913188 0.001689625 0.000562936 54 8 0.000114595 0.000774711 -0.000561106 55 1 -0.000426232 -0.000431525 -0.000235865 56 8 -0.001194158 -0.000629597 -0.000015757 57 1 -0.000420873 -0.000528910 0.000099924 58 6 -0.000219926 -0.000730724 -0.002085289 59 8 -0.000305041 0.000698050 0.000272959 60 8 0.001158345 0.000131076 0.001838216 61 6 -0.000058375 -0.000593626 -0.000283675 62 1 -0.000627394 0.000479873 -0.000692106 63 1 -0.000247615 0.000065118 0.000846879 64 1 0.000810841 -0.000166466 -0.000071330 65 6 0.003865518 0.000552131 -0.000115876 66 6 0.000470907 0.000714984 -0.001098766 67 6 -0.000425411 -0.000837498 -0.000202916 68 6 0.001038352 -0.000976615 -0.000474191 69 6 -0.000927724 0.000025692 0.001697675 70 1 -0.000509102 0.000077680 -0.000672616 71 1 0.000731036 -0.000050069 0.000556870 72 1 -0.000802901 0.000645067 -0.000771838 73 1 -0.000053170 -0.000139430 -0.000789580 74 1 0.000722690 -0.001132363 0.000180951 75 8 -0.001046870 0.000101100 0.000580981 76 8 -0.000069683 -0.000021360 -0.000331344 77 1 -0.000606880 0.000737679 -0.000110321 78 8 0.000122456 0.000112868 0.000049507 79 1 -0.000296428 0.000174667 0.000619515 80 8 0.000000381 -0.000083282 0.000693850 81 1 -0.000104250 -0.000185155 -0.000123212 82 6 -0.006259588 0.001399303 -0.000495609 83 8 0.001471200 -0.000803054 0.000774820 84 8 0.002209908 -0.001233168 0.000689015 85 1 0.001123472 -0.000689008 -0.000127196 86 6 0.000010705 0.000128239 0.000014893 87 1 0.000692186 -0.000062652 0.000309729 88 1 -0.000753259 0.000045002 0.000462320 89 1 0.000005221 -0.000437279 -0.000939088 ------------------------------------------------------------------- Cartesian Forces: Max 0.007263390 RMS 0.001049258 Leave Link 716 at Thu Mar 27 11:42:42 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 0.004455856 RMS 0.000813224 Search for a local minimum. Step number 14 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .81322D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -1.05D-03 DEPred=-9.85D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-01 DXNew= 1.7422D+00 1.6458D+00 Trust test= 1.07D+00 RLast= 5.49D-01 DXMaxT set to 1.65D+00 ITU= 1 0 1 0 0 1 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00131 0.00278 0.00319 0.00349 0.00498 Eigenvalues --- 0.00531 0.00569 0.00581 0.00620 0.00682 Eigenvalues --- 0.00747 0.00807 0.01017 0.01053 0.01100 Eigenvalues --- 0.01136 0.01211 0.01280 0.01293 0.01299 Eigenvalues --- 0.01350 0.01366 0.01387 0.01432 0.01454 Eigenvalues --- 0.01469 0.01493 0.01534 0.01560 0.01571 Eigenvalues --- 0.01577 0.01602 0.01680 0.01710 0.01878 Eigenvalues --- 0.02151 0.02186 0.02203 0.02273 0.02424 Eigenvalues --- 0.02548 0.02775 0.03002 0.03086 0.03198 Eigenvalues --- 0.03259 0.03454 0.03630 0.03767 0.03948 Eigenvalues --- 0.04202 0.04253 0.04463 0.04517 0.04573 Eigenvalues --- 0.04646 0.04738 0.04816 0.04835 0.04861 Eigenvalues --- 0.04952 0.04978 0.05040 0.05064 0.05171 Eigenvalues --- 0.05245 0.05261 0.05325 0.05366 0.05651 Eigenvalues --- 0.05700 0.05805 0.05918 0.05945 0.05975 Eigenvalues --- 0.06211 0.06450 0.06609 0.06710 0.06816 Eigenvalues --- 0.06823 0.06843 0.06930 0.06975 0.07091 Eigenvalues --- 0.07105 0.07216 0.07289 0.07660 0.07747 Eigenvalues --- 0.07803 0.08020 0.08727 0.09190 0.09333 Eigenvalues --- 0.09486 0.09625 0.09694 0.10150 0.10223 Eigenvalues --- 0.10247 0.10661 0.10696 0.10710 0.10830 Eigenvalues --- 0.11270 0.11448 0.11721 0.12566 0.13021 Eigenvalues --- 0.14165 0.15357 0.15539 0.15745 0.15835 Eigenvalues --- 0.15909 0.15961 0.15979 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16010 0.16014 Eigenvalues --- 0.16034 0.16067 0.16111 0.16200 0.16431 Eigenvalues --- 0.16766 0.17327 0.17503 0.18004 0.18315 Eigenvalues --- 0.18863 0.19090 0.19192 0.19332 0.20030 Eigenvalues --- 0.20092 0.20217 0.20510 0.20759 0.20878 Eigenvalues --- 0.21753 0.22445 0.23563 0.23651 0.24165 Eigenvalues --- 0.24814 0.24919 0.24973 0.24979 0.24995 Eigenvalues --- 0.24998 0.25007 0.25108 0.25205 0.25476 Eigenvalues --- 0.25923 0.25931 0.26331 0.26517 0.26849 Eigenvalues --- 0.27426 0.27545 0.27630 0.27742 0.27871 Eigenvalues --- 0.27945 0.28104 0.28190 0.28810 0.30112 Eigenvalues --- 0.30364 0.30401 0.30419 0.30466 0.30524 Eigenvalues --- 0.30537 0.30591 0.30643 0.30683 0.30736 Eigenvalues --- 0.30824 0.30873 0.30915 0.30988 0.31051 Eigenvalues --- 0.31080 0.31187 0.31275 0.31317 0.31559 Eigenvalues --- 0.31680 0.31750 0.31773 0.31875 0.31922 Eigenvalues --- 0.31930 0.31934 0.31955 0.32345 0.32589 Eigenvalues --- 0.33293 0.33547 0.34606 0.35262 0.36494 Eigenvalues --- 0.38028 0.38506 0.38932 0.39282 0.40481 Eigenvalues --- 0.40804 0.40948 0.41080 0.41140 0.41228 Eigenvalues --- 0.41345 0.41842 0.42259 0.42745 0.42769 Eigenvalues --- 0.43044 0.43581 0.43682 0.43708 0.43817 Eigenvalues --- 0.44053 0.44173 0.44542 0.45877 0.47398 Eigenvalues --- 0.50351 0.51305 0.52106 0.52216 0.52507 Eigenvalues --- 0.53165 0.53513 0.53716 0.53740 0.53800 Eigenvalues --- 0.53864 0.53877 0.54089 0.54121 0.54395 Eigenvalues --- 0.55055 0.55437 0.87983 0.89919 0.90260 Eigenvalues --- 0.90809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-7.23349071D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 3.13D-04 SmlDif= 1.00D-05 RMS Error= 0.2446829347D-02 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.58863 -0.15781 0.56917 Iteration 1 RMS(Cart)= 0.06607070 RMS(Int)= 0.00120851 Iteration 2 RMS(Cart)= 0.00280026 RMS(Int)= 0.00005327 Iteration 3 RMS(Cart)= 0.00000620 RMS(Int)= 0.00005319 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005319 ITry= 1 IFail=0 DXMaxC= 3.69D-01 DCOld= 1.00D+10 DXMaxT= 1.65D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52575 0.00024 0.00134 -0.00183 -0.00049 2.52526 R2 2.61267 -0.00005 0.00142 -0.00304 -0.00161 2.61106 R3 2.83634 0.00131 0.00260 -0.00290 -0.00030 2.83604 R4 2.88754 0.00060 -0.00068 0.00310 0.00243 2.88997 R5 2.05907 0.00130 0.00397 -0.00251 0.00145 2.06052 R6 2.69302 0.00059 0.00285 -0.00605 -0.00320 2.68982 R7 2.68355 0.00203 -0.00035 0.00377 0.00341 2.68696 R8 2.90198 -0.00029 0.00034 -0.00016 0.00017 2.90216 R9 2.06619 0.00123 0.00345 -0.00183 0.00162 2.06781 R10 2.68027 0.00012 -0.00059 0.00124 0.00064 2.68091 R11 2.83405 -0.00049 -0.00076 0.00036 -0.00040 2.83365 R12 2.08531 0.00034 0.00218 -0.00202 0.00015 2.08546 R13 2.68297 0.00003 -0.00076 0.00156 0.00080 2.68377 R14 2.04767 0.00068 0.00155 -0.00055 0.00101 2.04868 R15 2.71003 0.00190 0.00340 -0.00331 0.00009 2.71012 R16 1.83708 0.00003 -0.00007 -0.00013 -0.00020 1.83687 R17 1.83797 -0.00020 -0.00020 -0.00010 -0.00030 1.83766 R18 2.54054 -0.00092 0.00308 -0.00671 -0.00363 2.53690 R19 2.28991 0.00241 0.00035 0.00180 0.00216 2.29207 R20 2.72046 -0.00006 -0.00068 0.00017 -0.00051 2.71995 R21 2.06206 0.00031 0.00166 -0.00064 0.00102 2.06308 R22 2.05876 0.00101 0.00294 -0.00169 0.00125 2.06001 R23 2.06447 0.00063 0.00239 -0.00182 0.00057 2.06504 R24 2.90648 0.00043 0.00127 0.00044 0.00172 2.90820 R25 2.07613 0.00090 0.00301 -0.00293 0.00008 2.07621 R26 2.71209 -0.00212 -0.00432 0.00559 0.00130 2.71339 R27 2.91421 -0.00216 -0.00224 -0.00080 -0.00304 2.91117 R28 2.88739 0.00118 0.00031 0.00212 0.00243 2.88983 R29 2.06410 0.00104 0.00387 -0.00267 0.00120 2.06529 R30 2.71313 -0.00168 0.00159 -0.00632 -0.00471 2.70841 R31 2.64853 0.00041 -0.00222 0.00611 0.00389 2.65242 R32 2.94224 0.00026 -0.00083 0.00072 -0.00014 2.94210 R33 2.06034 0.00117 0.00326 -0.00139 0.00187 2.06221 R34 2.68537 -0.00003 -0.00057 0.00062 0.00005 2.68542 R35 2.97936 0.00096 -0.00440 0.00782 0.00339 2.98275 R36 2.07557 0.00067 0.00314 -0.00337 -0.00022 2.07535 R37 2.66466 -0.00108 -0.00076 0.00031 -0.00045 2.66421 R38 2.06139 0.00076 0.00331 -0.00255 0.00077 2.06216 R39 2.72065 0.00162 0.00058 0.00243 0.00302 2.72367 R40 1.83549 -0.00012 -0.00050 0.00066 0.00016 1.83565 R41 1.83563 0.00076 -0.00101 0.00304 0.00204 1.83767 R42 2.51844 -0.00114 -0.00006 -0.00113 -0.00119 2.51725 R43 2.28736 0.00072 0.00153 -0.00151 0.00003 2.28738 R44 1.86246 -0.00063 -0.00071 -0.00009 -0.00080 1.86166 R45 2.91110 -0.00067 -0.00225 0.00354 0.00127 2.91237 R46 2.07224 0.00082 0.00231 -0.00083 0.00148 2.07372 R47 2.69417 0.00076 0.00482 -0.00736 -0.00250 2.69167 R48 2.88352 0.00007 -0.00166 0.00291 0.00126 2.88478 R49 2.92096 -0.00050 0.00027 -0.00322 -0.00295 2.91801 R50 2.06326 0.00096 0.00337 -0.00259 0.00078 2.06404 R51 2.69666 -0.00053 0.00245 -0.00530 -0.00283 2.69383 R52 2.65472 0.00008 -0.00190 0.00487 0.00297 2.65769 R53 2.89064 0.00040 0.00315 -0.00527 -0.00211 2.88853 R54 2.07587 0.00063 0.00226 -0.00157 0.00069 2.07657 R55 2.68214 -0.00068 -0.00138 0.00141 0.00003 2.68217 R56 2.95242 0.00259 0.00459 -0.00309 0.00146 2.95387 R57 2.06668 0.00073 0.00193 0.00028 0.00222 2.06890 R58 2.68246 -0.00057 -0.00014 -0.00053 -0.00066 2.68180 R59 2.05276 0.00075 0.00310 -0.00229 0.00081 2.05358 R60 2.72289 -0.00062 -0.00143 0.00361 0.00218 2.72507 R61 1.84025 0.00032 0.00056 -0.00103 -0.00047 1.83978 R62 1.83968 -0.00067 -0.00171 0.00221 0.00050 1.84018 R63 2.52696 0.00046 0.00224 -0.00234 -0.00010 2.52686 R64 2.29246 0.00215 0.00165 -0.00092 0.00073 2.29319 R65 2.72836 -0.00028 -0.00041 0.00006 -0.00034 2.72801 R66 2.05560 0.00102 0.00290 -0.00152 0.00137 2.05697 R67 2.06157 0.00087 0.00225 -0.00102 0.00122 2.06279 R68 2.06198 0.00081 0.00230 -0.00116 0.00114 2.06312 R69 2.94789 0.00008 -0.00188 0.00384 0.00198 2.94987 R70 2.06549 0.00085 0.00306 -0.00181 0.00125 2.06673 R71 2.66278 0.00004 0.00186 -0.00366 -0.00179 2.66100 R72 2.89817 0.00116 0.00095 0.00022 0.00117 2.89934 R73 2.93995 -0.00075 -0.00274 0.00364 0.00089 2.94084 R74 2.06136 0.00126 0.00371 -0.00220 0.00151 2.06287 R75 2.73557 -0.00041 0.00045 -0.00200 -0.00155 2.73401 R76 2.59971 0.00045 0.00069 -0.00020 0.00049 2.60020 R77 2.89976 0.00038 0.00127 -0.00249 -0.00123 2.89854 R78 2.07436 0.00090 0.00251 -0.00152 0.00099 2.07535 R79 2.69197 0.00038 0.00044 -0.00047 -0.00003 2.69194 R80 2.89270 -0.00054 0.00065 -0.00153 -0.00088 2.89182 R81 2.06801 0.00125 0.00342 -0.00176 0.00166 2.06967 R82 2.67573 -0.00044 -0.00191 0.00216 0.00025 2.67598 R83 2.06963 0.00078 0.00321 -0.00293 0.00028 2.06992 R84 1.84131 0.00074 0.00033 0.00029 0.00061 1.84193 R85 1.83759 -0.00052 -0.00137 0.00163 0.00027 1.83786 R86 1.84951 -0.00006 -0.00018 0.00005 -0.00013 1.84938 R87 2.54799 0.00024 -0.00070 0.00261 0.00192 2.54990 R88 2.28523 0.00100 0.00264 -0.00385 -0.00122 2.28402 R89 2.72097 0.00027 0.00097 -0.00173 -0.00076 2.72021 R90 2.06455 0.00075 0.00193 -0.00066 0.00127 2.06582 R91 2.06234 0.00084 0.00220 -0.00092 0.00129 2.06362 R92 2.05686 0.00103 0.00270 -0.00119 0.00151 2.05837 A1 2.17833 0.00049 -0.00079 0.00200 0.00112 2.17945 A2 2.14451 0.00067 -0.00382 0.00942 0.00560 2.15011 A3 1.95745 -0.00120 0.00542 -0.01428 -0.00886 1.94859 A4 1.97818 -0.00049 -0.00383 0.00190 -0.00192 1.97626 A5 1.94311 -0.00069 0.00201 -0.00319 -0.00122 1.94190 A6 1.84306 0.00101 0.00090 0.00401 0.00491 1.84797 A7 1.82795 0.00009 -0.00056 -0.00162 -0.00216 1.82579 A8 1.93535 -0.00085 0.00084 -0.00021 0.00062 1.93597 A9 1.93866 0.00092 0.00067 -0.00106 -0.00038 1.93828 A10 1.92286 0.00061 0.00123 0.00222 0.00339 1.92624 A11 1.88890 -0.00010 0.00077 -0.00179 -0.00100 1.88790 A12 1.95956 -0.00018 -0.00185 0.00200 0.00018 1.95974 A13 1.88670 -0.00010 0.00092 0.00072 0.00166 1.88836 A14 1.94625 -0.00045 -0.00154 -0.00192 -0.00342 1.94282 A15 1.85607 0.00021 0.00061 -0.00143 -0.00084 1.85523 A16 1.92187 -0.00041 -0.00268 0.00807 0.00532 1.92719 A17 1.88328 0.00021 0.00261 -0.00419 -0.00157 1.88171 A18 1.93567 0.00012 -0.00140 0.00197 0.00061 1.93628 A19 1.88402 0.00004 0.00288 -0.00746 -0.00456 1.87946 A20 1.91342 0.00007 -0.00078 0.00070 -0.00005 1.91336 A21 1.92471 -0.00004 -0.00051 0.00064 0.00011 1.92482 A22 2.11797 0.00008 0.00048 0.00041 0.00079 2.11876 A23 2.08666 0.00021 -0.00094 0.00262 0.00169 2.08836 A24 2.07722 -0.00029 0.00075 -0.00417 -0.00340 2.07382 A25 2.03380 -0.00051 0.00412 -0.01141 -0.00737 2.02643 A26 2.04062 0.00226 0.00015 0.00537 0.00552 2.04614 A27 1.86247 0.00020 0.00219 -0.00297 -0.00078 1.86168 A28 1.84656 0.00007 -0.00050 0.00116 0.00066 1.84722 A29 2.06598 0.00446 0.00507 0.00038 0.00578 2.07176 A30 2.10869 -0.00128 0.00190 -0.00347 -0.00125 2.10744 A31 2.10571 -0.00303 -0.00567 0.00201 -0.00333 2.10238 A32 2.11878 0.00144 0.00308 -0.00786 -0.00478 2.11400 A33 1.92691 -0.00047 0.00174 -0.00638 -0.00464 1.92228 A34 1.84155 -0.00029 -0.00151 0.00178 0.00027 1.84182 A35 1.94554 -0.00046 -0.00214 0.00077 -0.00137 1.94417 A36 1.92197 0.00040 0.00079 0.00115 0.00194 1.92391 A37 1.91573 0.00043 0.00071 0.00057 0.00127 1.91700 A38 1.91097 0.00039 0.00035 0.00223 0.00258 1.91355 A39 1.87846 -0.00030 0.00169 0.00103 0.00272 1.88118 A40 1.98383 0.00161 0.00098 -0.00155 -0.00057 1.98326 A41 1.94148 0.00162 0.00429 0.00069 0.00497 1.94645 A42 1.89363 0.00012 0.00352 -0.00419 -0.00066 1.89297 A43 1.86436 0.00031 -0.00183 0.00344 0.00160 1.86596 A44 1.89772 -0.00340 -0.00867 0.00075 -0.00789 1.88983 A45 1.90638 -0.00044 0.00034 0.00004 0.00039 1.90677 A46 1.86124 -0.00092 -0.00002 -0.00240 -0.00246 1.85879 A47 2.06133 0.00326 0.00401 -0.00019 0.00385 2.06519 A48 1.93114 0.00120 0.00194 0.00207 0.00401 1.93515 A49 1.81469 -0.00063 0.00222 -0.00353 -0.00129 1.81339 A50 1.88853 -0.00242 -0.00846 0.00434 -0.00411 1.88442 A51 1.87716 0.00097 -0.00021 0.00263 0.00230 1.87946 A52 1.93921 -0.00024 -0.00302 0.00576 0.00276 1.94197 A53 1.94518 0.00034 0.00343 -0.00405 -0.00059 1.94459 A54 1.87651 -0.00012 0.00264 -0.00400 -0.00133 1.87518 A55 1.96225 -0.00136 -0.00197 -0.00385 -0.00579 1.95646 A56 1.86318 0.00036 -0.00096 0.00360 0.00260 1.86578 A57 1.96391 -0.00099 0.00081 -0.00385 -0.00319 1.96072 A58 1.85296 0.00014 0.00100 -0.00478 -0.00374 1.84922 A59 1.84140 -0.00011 -0.00026 0.00460 0.00439 1.84578 A60 1.87790 0.00024 -0.00058 0.00010 -0.00045 1.87746 A61 1.97097 0.00135 0.00057 0.00524 0.00586 1.97682 A62 1.95436 -0.00074 -0.00152 -0.00204 -0.00358 1.95078 A63 1.91712 -0.00106 0.00071 0.00025 0.00100 1.91812 A64 1.91371 0.00206 0.00041 0.00307 0.00349 1.91720 A65 1.90266 -0.00037 0.00074 0.00106 0.00178 1.90444 A66 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-0.00247 0.00219 -2.73786 D138 -0.59313 -0.00029 0.00955 -0.00898 0.00062 -0.59251 D139 -2.64493 -0.00053 0.00738 -0.00818 -0.00077 -2.64570 D140 1.50073 -0.00011 0.00841 -0.00800 0.00044 1.50117 D141 -2.73449 0.00058 0.01079 -0.00734 0.00348 -2.73100 D142 1.49690 0.00035 0.00863 -0.00654 0.00209 1.49899 D143 -0.64063 0.00077 0.00965 -0.00636 0.00330 -0.63733 D144 -0.50691 0.00014 -0.01537 0.01610 0.00073 -0.50619 D145 -2.61340 -0.00001 -0.01359 0.01567 0.00210 -2.61130 D146 1.57991 -0.00009 -0.01841 0.01886 0.00047 1.58037 D147 -2.69192 -0.00013 0.00509 0.00059 0.00568 -2.68623 D148 -0.58926 0.00002 0.00797 -0.00452 0.00345 -0.58581 D149 1.43760 -0.00030 0.00939 -0.00453 0.00486 1.44246 D150 1.02299 0.00016 -0.00184 0.01894 0.01709 1.04008 D151 3.10725 -0.00013 -0.00156 0.01537 0.01378 3.12103 D152 -1.09703 -0.00099 -0.01365 0.03236 0.01869 -1.07834 D153 3.06688 0.00031 -0.00095 0.01655 0.01561 3.08249 D154 -1.13205 0.00001 -0.00068 0.01299 0.01229 -1.11975 D155 0.94686 -0.00084 -0.01277 0.02997 0.01721 0.96406 D156 -1.12210 0.00063 0.00052 0.01825 0.01878 -1.10332 D157 0.96216 0.00033 0.00079 0.01469 0.01547 0.97763 D158 3.04107 -0.00052 -0.01130 0.03167 0.02038 3.06145 D159 0.82851 0.00040 0.00815 -0.00707 0.00109 0.82961 D160 2.94704 -0.00007 0.00784 -0.01107 -0.00325 2.94379 D161 -1.27357 0.00062 0.00995 -0.00729 0.00265 -1.27092 D162 -2.44360 0.00043 0.01102 -0.06054 -0.04956 -2.49316 D163 -0.38025 0.00011 0.00328 -0.03868 -0.03540 -0.41565 D164 1.72136 -0.00028 0.00587 -0.05333 -0.04748 1.67388 D165 1.74981 0.00018 0.01337 -0.06358 -0.05023 1.69958 D166 -2.47003 -0.00014 0.00563 -0.04172 -0.03607 -2.50609 D167 -0.36841 -0.00053 0.00822 -0.05637 -0.04815 -0.41657 D168 -0.36721 -0.00025 0.02437 -0.08690 -0.06257 -0.42978 D169 1.69614 -0.00057 0.01664 -0.06504 -0.04842 1.64773 D170 -2.48543 -0.00096 0.01922 -0.07969 -0.06050 -2.54593 D171 2.31555 0.00023 -0.10549 0.21715 0.11154 2.42709 D172 0.20363 0.00015 -0.11465 0.23314 0.11864 0.32227 D173 -1.89885 -0.00019 -0.11163 0.22460 0.11294 -1.78591 D174 2.75814 -0.00001 0.00746 -0.00319 0.00428 2.76242 D175 -1.47522 0.00035 0.00994 -0.00764 0.00227 -1.47294 D176 0.67888 -0.00025 0.00974 -0.00925 0.00049 0.67937 D177 3.09118 -0.00013 -0.00092 -0.00850 -0.00944 3.08175 D178 0.00317 0.00027 0.00993 -0.00230 0.00765 0.01082 D179 -3.12831 0.00007 0.00171 -0.00256 -0.00085 -3.12916 D180 -1.03854 0.00003 0.00233 -0.00369 -0.00136 -1.03990 D181 1.07130 -0.00004 0.00240 -0.00411 -0.00171 1.06959 D182 -2.55238 -0.00060 -0.00631 0.01048 0.00415 -2.54824 D183 1.61347 0.00025 -0.01071 0.01694 0.00622 1.61970 D184 -0.49251 -0.00004 -0.00481 0.01061 0.00581 -0.48670 D185 1.68989 -0.00058 -0.00392 0.01205 0.00812 1.69802 D186 -0.42744 0.00027 -0.00832 0.01851 0.01020 -0.41724 D187 -2.53342 -0.00001 -0.00241 0.01218 0.00978 -2.52363 D188 -0.51073 -0.00022 -0.00358 0.00733 0.00376 -0.50697 D189 -2.62806 0.00062 -0.00798 0.01379 0.00583 -2.62223 D190 1.54915 0.00034 -0.00208 0.00746 0.00542 1.55456 D191 -0.69033 -0.00043 0.00788 -0.02032 -0.01244 -0.70277 D192 -2.75437 -0.00002 0.01195 -0.02290 -0.01095 -2.76532 D193 1.47250 0.00097 0.01410 -0.02309 -0.00897 1.46353 D194 -1.37067 0.00078 -0.04848 0.11034 0.06186 -1.30881 D195 1.78035 -0.00100 -0.04963 0.09882 0.04920 1.82955 D196 0.67238 0.00109 -0.04849 0.11160 0.06310 0.73548 D197 -2.45979 -0.00069 -0.04964 0.10008 0.05044 -2.40935 D198 2.70654 0.00039 -0.05167 0.11191 0.06023 2.76678 D199 -0.42562 -0.00138 -0.05281 0.10039 0.04757 -0.37805 D200 1.71686 -0.00002 -0.00688 0.02703 0.02013 1.73699 D201 -0.38460 -0.00015 -0.00802 0.02878 0.02075 -0.36385 D202 -2.46703 0.00033 -0.00611 0.02717 0.02105 -2.44598 D203 -0.36234 -0.00011 -0.00541 0.02421 0.01880 -0.34354 D204 -2.46380 -0.00025 -0.00655 0.02596 0.01942 -2.44438 D205 1.73695 0.00024 -0.00464 0.02435 0.01972 1.75667 D206 -2.46203 0.00035 -0.00334 0.02498 0.02164 -2.44039 D207 1.71969 0.00022 -0.00448 0.02673 0.02226 1.74195 D208 -0.36274 0.00070 -0.00256 0.02512 0.02256 -0.34019 D209 1.12574 0.00045 -0.00042 -0.00179 -0.00223 1.12351 D210 -0.98337 0.00044 0.00246 -0.00615 -0.00370 -0.98707 D211 -3.02124 0.00022 0.00131 -0.00495 -0.00365 -3.02489 D212 0.57586 0.00038 -0.00774 0.02601 0.01826 0.59412 D213 2.71155 0.00029 -0.00754 0.02685 0.01931 2.73085 D214 -1.52990 0.00005 -0.00854 0.02707 0.01854 -1.51136 D215 -0.69744 -0.00040 0.00314 -0.02454 -0.02138 -0.71881 D216 1.30458 -0.00025 0.00451 -0.02659 -0.02208 1.28250 D217 -2.97896 -0.00017 0.00643 -0.02914 -0.02271 -3.00167 D218 1.39820 -0.00020 0.00448 -0.02757 -0.02309 1.37511 D219 -2.88297 -0.00006 0.00584 -0.02962 -0.02379 -2.90676 D220 -0.88333 0.00002 0.00776 -0.03217 -0.02442 -0.90775 D221 -2.79013 0.00013 0.00567 -0.02762 -0.02194 -2.81207 D222 -0.78812 0.00028 0.00703 -0.02967 -0.02264 -0.81076 D223 1.21153 0.00036 0.00895 -0.03222 -0.02327 1.18825 D224 -2.79122 -0.00009 -0.04635 0.08716 0.04083 -2.75040 D225 -0.67109 -0.00039 -0.04682 0.08548 0.03864 -0.63245 D226 1.41978 0.00014 -0.04511 0.08612 0.04101 1.46079 D227 -0.93608 -0.00066 -0.00163 0.00764 0.00602 -0.93006 D228 1.11132 0.00022 0.00335 0.00355 0.00690 1.11822 D229 -3.07003 0.00009 -0.00370 0.01233 0.00862 -3.06141 D230 -2.94356 -0.00068 -0.00257 0.00845 0.00589 -2.93767 D231 -0.89616 0.00021 0.00241 0.00436 0.00677 -0.88939 D232 1.20567 0.00008 -0.00464 0.01314 0.00850 1.21417 D233 1.30625 -0.00089 -0.00395 0.00966 0.00570 1.31195 D234 -2.92954 0.00000 0.00103 0.00557 0.00659 -2.92295 D235 -0.82771 -0.00013 -0.00602 0.01435 0.00831 -0.81940 D236 1.14454 -0.00014 -0.00943 0.01778 0.00833 1.15287 D237 -1.08625 0.00047 -0.00586 0.01589 0.01006 -1.07619 D238 -3.12632 0.00005 -0.00758 0.01681 0.00923 -3.11709 D239 3.10134 -0.00071 0.00767 -0.01778 -0.01011 3.09123 D240 -0.04955 0.00105 0.00877 -0.00640 0.00237 -0.04719 D241 -1.06173 -0.00001 -0.00383 0.00638 0.00255 -1.05919 D242 1.04383 -0.00002 -0.00353 0.00584 0.00231 1.04614 D243 3.13370 -0.00003 -0.00385 0.00637 0.00252 3.13623 Item Value Threshold Converged? Maximum Force 0.004456 0.000450 NO RMS Force 0.000813 0.000300 NO Maximum Displacement 0.368957 0.001800 NO RMS Displacement 0.066479 0.001200 NO Predicted change in Energy=-1.281104D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:42:42 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.932410 -0.610785 -0.434446 2 6 0 5.475027 0.872138 0.724432 3 6 0 5.695923 1.872454 -0.411063 4 6 0 5.789958 1.140156 -1.757705 5 6 0 6.646025 -0.084191 -1.628771 6 1 0 6.646166 2.385313 -0.233933 7 1 0 4.773683 0.810995 -2.034704 8 1 0 6.980769 -0.585131 -2.530053 9 1 0 5.475473 1.335119 1.711641 10 8 0 6.524308 -0.088178 0.777769 11 8 0 4.225390 0.249003 0.456394 12 8 0 4.698716 2.881077 -0.441065 13 1 0 3.843987 2.431409 -0.331152 14 8 0 6.322737 1.991162 -2.762132 15 1 0 5.762630 2.786106 -2.760962 16 6 0 7.621781 -1.932833 -0.263394 17 8 0 8.678451 -2.007046 0.561330 18 8 0 7.196107 -2.929251 -0.808468 19 6 0 9.336454 -0.818281 1.036258 20 1 0 8.872980 -0.477312 1.964062 21 1 0 10.371245 -1.109798 1.216723 22 1 0 9.304472 -0.020067 0.290615 23 6 0 2.669566 -0.443986 2.196158 24 6 0 1.441088 -0.664533 0.103453 25 6 0 1.948086 -2.105300 0.028029 26 6 0 3.459167 -2.095181 0.402788 27 6 0 3.847912 -0.852001 1.294270 28 1 0 2.552409 -1.218830 2.966220 29 1 0 1.865091 -2.501577 -0.985360 30 1 0 3.627297 -2.999243 1.003207 31 1 0 4.686164 -1.111111 1.943129 32 1 0 2.118266 -0.014495 -0.456301 33 8 0 1.425194 -0.310758 1.492244 34 8 0 0.176309 -0.374693 -0.431728 35 8 0 1.193996 -2.965560 0.871072 36 1 0 0.975894 -2.468727 1.676787 37 8 0 4.157434 -2.142898 -0.821057 38 1 0 5.091029 -2.380690 -0.688701 39 6 0 2.952723 0.879642 2.931721 40 8 0 2.017080 1.821381 2.821625 41 8 0 4.002480 1.051255 3.509390 42 6 0 -2.032600 0.297445 0.286421 43 6 0 -3.618037 -0.719733 -1.193101 44 6 0 -3.117453 -2.033670 -0.554845 45 6 0 -1.589316 -2.066167 -0.568599 46 6 0 -1.010191 -0.854420 0.231174 47 1 0 -2.721756 0.076710 1.111375 48 1 0 -3.487304 -2.861925 -1.175105 49 1 0 -1.242239 -2.990600 -0.095756 50 1 0 -0.774695 -1.144134 1.251731 51 1 0 -3.646402 -0.804494 -2.281680 52 8 0 -2.755388 0.386033 -0.937734 53 8 0 -4.907125 -0.497457 -0.676597 54 8 0 -3.541049 -2.178733 0.792025 55 1 0 -4.493019 -1.976332 0.817078 56 8 0 -1.199223 -2.028113 -1.932547 57 1 0 -0.432431 -1.429550 -1.977269 58 6 0 -1.389833 1.642497 0.615162 59 8 0 -1.865795 2.639613 -0.137971 60 8 0 -0.591464 1.793310 1.516524 61 6 0 -1.359749 3.956259 0.169195 62 1 0 -1.862757 4.625194 -0.526757 63 1 0 -1.593847 4.219765 1.202305 64 1 0 -0.278269 3.988835 0.023348 65 6 0 -7.270467 -0.094238 -0.962819 66 6 0 -6.844958 1.309057 0.956548 67 6 0 -5.734703 2.130283 0.239085 68 6 0 -5.674401 1.786319 -1.254475 69 6 0 -5.837886 0.278508 -1.458301 70 1 0 -7.948730 -0.054895 -1.819863 71 1 0 -4.767903 1.898760 0.705771 72 1 0 -6.551002 2.251047 -1.718277 73 1 0 -5.715111 0.013156 -2.513910 74 1 0 -6.419998 0.448949 1.477377 75 8 0 -7.788009 0.820921 -0.026075 76 8 0 -7.530726 2.065454 1.878978 77 1 0 -7.571379 2.970582 1.519613 78 8 0 -6.020928 3.517205 0.393226 79 1 0 -5.555726 3.969691 -0.331135 80 8 0 -4.556991 2.383833 -1.886630 81 1 0 -3.746908 1.978810 -1.515852 82 6 0 -7.253080 -1.536975 -0.441113 83 8 0 -7.209317 -2.394099 -1.482348 84 8 0 -7.271635 -1.871048 0.720303 85 1 0 1.231601 1.476568 2.337228 86 6 0 -7.123235 -3.787531 -1.131609 87 1 0 -6.212710 -3.981874 -0.558699 88 1 0 -7.988037 -4.085483 -0.535073 89 1 0 -7.103388 -4.328051 -2.077069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1292863 0.0242059 0.0226487 Leave Link 202 at Thu Mar 27 11:42:42 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7854.2451114498 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 11:42:42 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= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 725 725 725 725 725 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:42:45 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:42:45 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.010150 0.004702 0.008717 Rot= 1.000000 0.000155 0.000526 0.000067 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= -2856.85811210740 Leave Link 401 at Thu Mar 27 11:42:51 2014, MaxMem= 1048576000 cpu: 43.6 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.93331496613 DIIS: error= 2.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93331496613 IErMin= 1 ErrMin= 2.56D-03 ErrMax= 2.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-02 BMatP= 1.59D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.378 Goal= None Shift= 0.000 GapD= 1.378 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.74D-04 MaxDP=2.08D-02 OVMax= 2.20D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.74D-04 CP: 9.99D-01 E= -2856.96191113667 Delta-E= -0.028596170549 Rises=F Damp=F DIIS: error= 5.46D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96191113667 IErMin= 2 ErrMin= 5.46D-04 ErrMax= 5.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-04 BMatP= 1.59D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.46D-03 Coeff-Com: -0.378D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.375D-01 0.104D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.80D-05 MaxDP=8.53D-03 DE=-2.86D-02 OVMax= 8.57D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.70D-05 CP: 1.00D+00 1.04D+00 E= -2856.96139750760 Delta-E= 0.000513629075 Rises=F Damp=F DIIS: error= 1.20D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96191113667 IErMin= 2 ErrMin= 5.46D-04 ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-03 BMatP= 4.71D-04 IDIUse=3 WtCom= 2.24D-01 WtEn= 7.76D-01 Coeff-Com: -0.486D-01 0.689D+00 0.360D+00 Coeff-En: 0.000D+00 0.670D+00 0.330D+00 Coeff: -0.109D-01 0.674D+00 0.337D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.20D-05 MaxDP=6.40D-03 DE= 5.14D-04 OVMax= 8.28D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.72D-05 CP: 9.99D-01 1.07D+00 4.35D-01 E= -2856.96244735098 Delta-E= -0.001049843382 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96244735098 IErMin= 4 ErrMin= 2.37D-04 ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-05 BMatP= 4.71D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: -0.210D-01 0.233D+00 0.175D+00 0.613D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.210D-01 0.232D+00 0.175D+00 0.614D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=8.99D-06 MaxDP=1.13D-03 DE=-1.05D-03 OVMax= 1.14D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.93D-06 CP: 9.99D-01 1.07D+00 4.45D-01 6.92D-01 E= -2856.96247010882 Delta-E= -0.000022757840 Rises=F Damp=F DIIS: error= 6.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96247010882 IErMin= 5 ErrMin= 6.46D-05 ErrMax= 6.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-06 BMatP= 3.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.662D-02 0.589D-01 0.618D-01 0.364D+00 0.522D+00 Coeff: -0.662D-02 0.589D-01 0.618D-01 0.364D+00 0.522D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.44D-06 MaxDP=1.96D-04 DE=-2.28D-05 OVMax= 3.59D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96248724661 Delta-E= -0.000017137791 Rises=F Damp=F DIIS: error= 7.73D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96248724661 IErMin= 1 ErrMin= 7.73D-05 ErrMax= 7.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-06 BMatP= 7.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.44D-06 MaxDP=1.96D-04 DE=-1.71D-05 OVMax= 2.66D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.23D-05 CP: 1.00D+00 E= -2856.96249304457 Delta-E= -0.000005797954 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96249304457 IErMin= 2 ErrMin= 1.65D-05 ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 7.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D+00 0.828D+00 Coeff: 0.172D+00 0.828D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=1.93D-04 DE=-5.80D-06 OVMax= 3.30D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.51D-06 CP: 1.00D+00 1.00D+00 E= -2856.96249232649 Delta-E= 0.000000718081 Rises=F Damp=F DIIS: error= 2.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96249304457 IErMin= 2 ErrMin= 1.65D-05 ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-06 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-02 0.579D+00 0.425D+00 Coeff: -0.347D-02 0.579D+00 0.425D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=1.57D-04 DE= 7.18D-07 OVMax= 2.31D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.07D-07 CP: 1.00D+00 1.01D+00 4.23D-01 E= -2856.96249383741 Delta-E= -0.000001510927 Rises=F Damp=F DIIS: error= 7.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96249383741 IErMin= 4 ErrMin= 7.86D-06 ErrMax= 7.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-08 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-02 0.361D+00 0.278D+00 0.367D+00 Coeff: -0.573D-02 0.361D+00 0.278D+00 0.367D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=3.59D-05 DE=-1.51D-06 OVMax= 4.02D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 1.01D+00 4.35D-01 4.84D-01 E= -2856.96249387756 Delta-E= -0.000000040143 Rises=F Damp=F DIIS: error= 9.97D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96249387756 IErMin= 5 ErrMin= 9.97D-07 ErrMax= 9.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 5.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-02 0.138D+00 0.108D+00 0.192D+00 0.565D+00 Coeff: -0.266D-02 0.138D+00 0.108D+00 0.192D+00 0.565D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.87D-08 MaxDP=5.47D-06 DE=-4.01D-08 OVMax= 6.40D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.74D-08 CP: 1.00D+00 1.01D+00 4.37D-01 5.03D-01 7.54D-01 E= -2856.96249387809 Delta-E= -0.000000000537 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96249387809 IErMin= 6 ErrMin= 2.06D-07 ErrMax= 2.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 1.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-03 0.231D-01 0.191D-01 0.485D-01 0.278D+00 0.632D+00 Coeff: -0.598D-03 0.231D-01 0.191D-01 0.485D-01 0.278D+00 0.632D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=1.25D-06 DE=-5.37D-10 OVMax= 1.69D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.01D+00 4.37D-01 5.12D-01 8.03D-01 CP: 8.01D-01 E= -2856.96249387874 Delta-E= -0.000000000648 Rises=F Damp=F DIIS: error= 9.85D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96249387874 IErMin= 7 ErrMin= 9.85D-08 ErrMax= 9.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-04-0.246D-02-0.146D-02 0.523D-02 0.897D-01 0.344D+00 Coeff-Com: 0.565D+00 Coeff: -0.362D-04-0.246D-02-0.146D-02 0.523D-02 0.897D-01 0.344D+00 Coeff: 0.565D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.42D-09 MaxDP=5.24D-07 DE=-6.48D-10 OVMax= 1.23D-06 SCF Done: E(RB3LYP) = -2856.96249388 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0086 KE= 2.832553966455D+03 PE=-2.239956274031D+04 EE= 8.855801168524D+03 Leave Link 502 at Thu Mar 27 11:45:57 2014, MaxMem= 1048576000 cpu: 1488.5 (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 Thu Mar 27 11:45:58 2014, MaxMem= 1048576000 cpu: 4.4 (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 Thu Mar 27 11:45:58 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 Thu Mar 27 11:46:54 2014, MaxMem= 1048576000 cpu: 447.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.73939156D-01 3.59834096D-01-9.46396557D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000780935 0.001490763 -0.003812420 2 6 -0.001612443 -0.000771629 -0.001100723 3 6 0.000091155 -0.000727293 0.000161576 4 6 0.000256759 -0.000035954 0.000379037 5 6 0.001049683 0.000489973 0.001278912 6 1 0.000492860 0.000297961 0.000103059 7 1 -0.000137683 -0.000321286 -0.000486927 8 1 -0.000187204 -0.000220945 -0.000393714 9 1 -0.000297195 0.000465652 0.000535822 10 8 0.002202545 -0.000311600 0.000666067 11 8 0.000028276 0.001309379 0.000550227 12 8 -0.000012678 -0.000039346 0.000551644 13 1 -0.000186893 -0.000025840 -0.000431525 14 8 -0.000076383 0.000405436 0.000081360 15 1 0.000016416 -0.000086671 -0.000085252 16 6 0.002269742 0.004769563 0.005198980 17 8 -0.000331062 -0.001636259 -0.003276301 18 8 -0.001915883 -0.003749988 -0.000500107 19 6 0.000022176 0.000558232 0.000933370 20 1 -0.000237282 -0.000032348 0.000083961 21 1 0.000366147 -0.000271316 0.000222407 22 1 -0.000088901 -0.000003973 -0.000392363 23 6 -0.000994112 -0.000493630 0.000501810 24 6 -0.001084232 0.000757684 -0.001142469 25 6 -0.000311786 0.000814970 0.001246780 26 6 0.000290130 -0.000218514 -0.001789835 27 6 -0.000433584 -0.000751852 -0.000438052 28 1 -0.000609023 -0.001143913 0.000131017 29 1 0.000169475 -0.000021479 -0.000600864 30 1 0.000258384 -0.000106575 0.000819609 31 1 0.000515675 -0.000028624 -0.000008785 32 1 0.000155652 0.000346950 -0.000046060 33 8 0.000198041 -0.000424576 0.001306223 34 8 -0.000155832 -0.002003321 0.000327415 35 8 -0.001046999 -0.000554427 -0.000140734 36 1 0.000738340 -0.000041348 0.000352124 37 8 -0.001339886 0.002003871 0.001820735 38 1 0.001619805 -0.002309089 -0.000405661 39 6 0.002104299 0.003022126 -0.008633045 40 8 -0.000688448 -0.002103349 0.003259022 41 8 -0.000151285 -0.000343484 0.004103523 42 6 0.000835589 0.000321668 0.000389184 43 6 -0.000521556 0.000323283 0.000536507 44 6 0.000224006 -0.000938897 0.000822147 45 6 -0.000692707 0.001093736 -0.000177047 46 6 0.000258620 0.000670343 -0.000715926 47 1 -0.000324469 0.000001481 0.000353207 48 1 -0.000474685 -0.000135265 -0.000208893 49 1 0.000868244 -0.000317118 -0.000209633 50 1 -0.000211593 -0.000440924 0.000529797 51 1 0.000017257 0.000219101 -0.000548862 52 8 -0.000430985 0.000077330 -0.001687601 53 8 0.000175276 0.001358347 0.000167360 54 8 0.000165708 0.000469347 -0.000718728 55 1 -0.000321372 -0.000085560 0.000126493 56 8 0.000889430 0.000529286 0.000976151 57 1 -0.000430504 -0.000462663 -0.000221894 58 6 -0.002220300 -0.000497550 -0.000707295 59 8 0.000482716 -0.000133674 0.000262817 60 8 0.000519501 0.000534060 0.000802569 61 6 0.000110596 -0.000073583 -0.000134232 62 1 -0.000373745 0.000180016 -0.000369847 63 1 -0.000107181 0.000014286 0.000430184 64 1 0.000376905 -0.000123756 -0.000006964 65 6 0.003379691 0.000278165 -0.000691925 66 6 0.000102872 0.001051819 -0.000284345 67 6 -0.000186128 -0.000524193 0.000243792 68 6 0.000497432 -0.000211319 -0.000759012 69 6 -0.000312047 -0.000375611 0.001455823 70 1 -0.000042707 -0.000110406 -0.000702303 71 1 0.000394356 0.000077560 0.000207000 72 1 -0.000382521 0.000478697 -0.000503307 73 1 -0.000305679 -0.000173614 -0.000570580 74 1 0.000431255 -0.000654688 0.000227092 75 8 -0.001098998 -0.000338137 0.000545949 76 8 -0.000237427 -0.000439434 -0.000006554 77 1 0.000152681 0.000327658 -0.000131749 78 8 -0.000214026 0.000115127 -0.000473864 79 1 -0.000008493 0.000137889 0.000698016 80 8 0.000109683 -0.000658697 0.000564903 81 1 0.000114405 0.000071759 0.000227922 82 6 -0.004233163 0.000790504 -0.001169571 83 8 0.000712794 -0.000270040 0.000488884 84 8 0.001846723 -0.000691345 0.001248472 85 1 0.000428346 0.000857189 -0.001231549 86 6 -0.000123802 -0.000188413 0.000150445 87 1 0.000371594 0.000011440 0.000151536 88 1 -0.000381987 0.000026875 0.000210649 89 1 0.000004567 -0.000126010 -0.000515066 ------------------------------------------------------------------- Cartesian Forces: Max 0.008633045 RMS 0.001161677 Leave Link 716 at Thu Mar 27 11:46:54 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003979624 RMS 0.000624225 Search for a local minimum. Step number 15 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .62423D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -1.13D-03 DEPred=-1.28D-03 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 5.16D-01 DXNew= 2.7679D+00 1.5476D+00 Trust test= 8.84D-01 RLast= 5.16D-01 DXMaxT set to 1.65D+00 ITU= 1 1 0 1 0 0 1 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00112 0.00247 0.00319 0.00348 0.00483 Eigenvalues --- 0.00524 0.00565 0.00579 0.00632 0.00680 Eigenvalues --- 0.00740 0.00781 0.01032 0.01063 0.01105 Eigenvalues --- 0.01166 0.01245 0.01280 0.01299 0.01334 Eigenvalues --- 0.01365 0.01366 0.01386 0.01435 0.01455 Eigenvalues --- 0.01474 0.01529 0.01560 0.01566 0.01573 Eigenvalues --- 0.01596 0.01602 0.01707 0.01903 0.02005 Eigenvalues --- 0.02148 0.02155 0.02197 0.02277 0.02535 Eigenvalues --- 0.02630 0.02876 0.03009 0.03076 0.03218 Eigenvalues --- 0.03404 0.03436 0.03714 0.03826 0.03962 Eigenvalues --- 0.04127 0.04239 0.04382 0.04563 0.04576 Eigenvalues --- 0.04647 0.04722 0.04805 0.04838 0.04897 Eigenvalues --- 0.04962 0.04997 0.05043 0.05061 0.05198 Eigenvalues --- 0.05246 0.05276 0.05335 0.05398 0.05653 Eigenvalues --- 0.05704 0.05737 0.05896 0.05934 0.05976 Eigenvalues --- 0.06268 0.06449 0.06579 0.06702 0.06823 Eigenvalues --- 0.06844 0.06866 0.06920 0.06986 0.07077 Eigenvalues --- 0.07186 0.07272 0.07311 0.07684 0.07729 Eigenvalues --- 0.07811 0.07976 0.08713 0.09151 0.09348 Eigenvalues --- 0.09473 0.09626 0.09694 0.10183 0.10224 Eigenvalues --- 0.10252 0.10657 0.10705 0.10712 0.10817 Eigenvalues --- 0.11282 0.11419 0.11775 0.12535 0.13017 Eigenvalues --- 0.14024 0.15365 0.15571 0.15787 0.15825 Eigenvalues --- 0.15940 0.15971 0.15980 0.15984 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16024 Eigenvalues --- 0.16033 0.16104 0.16112 0.16283 0.16493 Eigenvalues --- 0.17087 0.17317 0.17653 0.18015 0.18298 Eigenvalues --- 0.18862 0.18965 0.19135 0.19315 0.19992 Eigenvalues --- 0.20091 0.20215 0.20564 0.20722 0.20830 Eigenvalues --- 0.21781 0.22588 0.23477 0.23530 0.24154 Eigenvalues --- 0.24714 0.24911 0.24959 0.24977 0.24983 Eigenvalues --- 0.24997 0.25021 0.25097 0.25107 0.25598 Eigenvalues --- 0.25874 0.25987 0.26388 0.26677 0.26837 Eigenvalues --- 0.27432 0.27549 0.27730 0.27765 0.27905 Eigenvalues --- 0.28043 0.28113 0.28184 0.28970 0.30116 Eigenvalues --- 0.30366 0.30417 0.30455 0.30475 0.30526 Eigenvalues --- 0.30569 0.30605 0.30630 0.30691 0.30751 Eigenvalues --- 0.30821 0.30872 0.30916 0.30992 0.31048 Eigenvalues --- 0.31079 0.31232 0.31297 0.31468 0.31612 Eigenvalues --- 0.31742 0.31765 0.31791 0.31902 0.31922 Eigenvalues --- 0.31931 0.31938 0.31960 0.32209 0.32563 Eigenvalues --- 0.32954 0.33532 0.34704 0.36331 0.37372 Eigenvalues --- 0.38035 0.38496 0.38995 0.39579 0.40634 Eigenvalues --- 0.40940 0.40965 0.41116 0.41139 0.41239 Eigenvalues --- 0.41788 0.41921 0.42190 0.42748 0.42766 Eigenvalues --- 0.43049 0.43577 0.43650 0.43732 0.43834 Eigenvalues --- 0.44103 0.44211 0.44566 0.45886 0.47431 Eigenvalues --- 0.50403 0.50911 0.52010 0.52354 0.52694 Eigenvalues --- 0.53192 0.53511 0.53547 0.53761 0.53800 Eigenvalues --- 0.53867 0.53974 0.54095 0.54127 0.54648 Eigenvalues --- 0.55060 0.55504 0.87843 0.89861 0.90291 Eigenvalues --- 0.91069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-5.98726308D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 3.13D-04 SmlDif= 1.00D-05 RMS Error= 0.2971487776D-02 NUsed= 4 EDIIS=T EnCoef did 100 forward-backward iterations DidBck=F Rises=F En-DIIS coefs: 0.80055 0.00697 0.19249 0.00000 Iteration 1 RMS(Cart)= 0.15007199 RMS(Int)= 0.01603268 Iteration 2 RMS(Cart)= 0.02957636 RMS(Int)= 0.00119143 Iteration 3 RMS(Cart)= 0.00144543 RMS(Int)= 0.00029918 Iteration 4 RMS(Cart)= 0.00000556 RMS(Int)= 0.00029915 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029915 ITry= 1 IFail=0 DXMaxC= 1.25D+00 DCOld= 1.00D+10 DXMaxT= 1.65D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52526 -0.00101 0.00026 -0.00405 -0.00360 2.52167 R2 2.61106 0.00016 0.00062 -0.00477 -0.00421 2.60685 R3 2.83604 0.00063 0.00039 -0.00276 -0.00237 2.83366 R4 2.88997 -0.00015 -0.00063 0.00495 0.00422 2.89419 R5 2.06052 0.00068 0.00020 0.00503 0.00523 2.06575 R6 2.68982 0.00111 0.00149 -0.00711 -0.00596 2.68386 R7 2.68696 0.00084 -0.00096 0.01039 0.00943 2.69639 R8 2.90216 -0.00003 -0.00003 0.00132 0.00131 2.90347 R9 2.06781 0.00058 -0.00001 0.00521 0.00520 2.07302 R10 2.68091 0.00009 -0.00025 0.00173 0.00148 2.68239 R11 2.83365 -0.00019 -0.00009 -0.00136 -0.00116 2.83249 R12 2.08546 0.00034 0.00021 0.00217 0.00238 2.08784 R13 2.68377 0.00017 -0.00033 0.00262 0.00229 2.68606 R14 2.04868 0.00037 -0.00008 0.00344 0.00336 2.05204 R15 2.71012 0.00128 0.00053 0.00202 0.00255 2.71267 R16 1.83687 0.00013 0.00007 -0.00041 -0.00034 1.83653 R17 1.83766 -0.00008 0.00007 -0.00095 -0.00089 1.83677 R18 2.53690 -0.00163 0.00115 -0.01387 -0.01272 2.52418 R19 2.29207 0.00398 -0.00054 0.01131 0.01077 2.30284 R20 2.71995 0.00051 -0.00008 -0.00038 -0.00045 2.71950 R21 2.06308 0.00016 -0.00004 0.00412 0.00407 2.06715 R22 2.06001 0.00046 0.00001 0.00394 0.00395 2.06396 R23 2.06504 0.00027 0.00020 0.00238 0.00258 2.06762 R24 2.90820 0.00009 -0.00061 0.00470 0.00409 2.91229 R25 2.07621 0.00096 0.00041 0.00309 0.00351 2.07972 R26 2.71339 -0.00032 -0.00104 0.00611 0.00535 2.71874 R27 2.91117 0.00034 0.00075 -0.00485 -0.00410 2.90707 R28 2.88983 0.00019 -0.00072 0.00833 0.00759 2.89741 R29 2.06529 0.00033 0.00018 0.00396 0.00414 2.06943 R30 2.70841 -0.00037 0.00159 -0.01010 -0.00829 2.70012 R31 2.65242 0.00026 -0.00156 0.01206 0.01050 2.66292 R32 2.94210 0.00136 -0.00005 0.00571 0.00541 2.94751 R33 2.06221 0.00055 -0.00013 0.00606 0.00594 2.06815 R34 2.68542 0.00065 -0.00003 0.00215 0.00212 2.68754 R35 2.98275 0.00029 -0.00132 0.00366 0.00215 2.98490 R36 2.07535 0.00058 0.00050 0.00140 0.00190 2.07724 R37 2.66421 -0.00108 -0.00006 -0.00224 -0.00230 2.66191 R38 2.06216 0.00040 0.00020 0.00314 0.00333 2.06549 R39 2.72367 0.00024 -0.00084 0.00631 0.00547 2.72914 R40 1.83565 0.00010 -0.00011 0.00096 0.00086 1.83651 R41 1.83767 0.00206 -0.00071 0.01063 0.00992 1.84759 R42 2.51725 -0.00087 0.00022 -0.00372 -0.00350 2.51375 R43 2.28738 0.00178 0.00017 0.00310 0.00327 2.29065 R44 1.86166 -0.00004 0.00012 -0.00205 -0.00193 1.85973 R45 2.91237 0.00106 -0.00074 0.00621 0.00535 2.91772 R46 2.07372 0.00047 -0.00012 0.00581 0.00569 2.07941 R47 2.69167 0.00082 0.00151 -0.00553 -0.00396 2.68771 R48 2.88478 -0.00053 -0.00060 -0.00028 -0.00088 2.88390 R49 2.91801 0.00019 0.00099 -0.00433 -0.00325 2.91476 R50 2.06404 0.00053 0.00025 0.00356 0.00381 2.06785 R51 2.69383 -0.00059 0.00099 -0.00907 -0.00796 2.68588 R52 2.65769 -0.00041 -0.00126 0.00905 0.00779 2.66548 R53 2.88853 0.00041 0.00107 -0.00469 -0.00360 2.88493 R54 2.07657 0.00038 0.00008 0.00312 0.00321 2.07978 R55 2.68217 -0.00056 -0.00027 -0.00082 -0.00109 2.68108 R56 2.95387 -0.00051 0.00038 -0.00145 -0.00121 2.95266 R57 2.06890 0.00045 -0.00051 0.00704 0.00653 2.07543 R58 2.68180 -0.00060 0.00011 -0.00327 -0.00316 2.67864 R59 2.05358 0.00057 0.00020 0.00380 0.00400 2.05758 R60 2.72507 -0.00146 -0.00112 0.00372 0.00260 2.72767 R61 1.83978 0.00030 0.00025 -0.00058 -0.00033 1.83945 R62 1.84018 -0.00061 -0.00043 0.00072 0.00029 1.84046 R63 2.52686 -0.00039 0.00029 -0.00124 -0.00094 2.52592 R64 2.29319 0.00101 0.00001 0.00294 0.00295 2.29614 R65 2.72801 -0.00001 0.00003 -0.00131 -0.00128 2.72674 R66 2.05697 0.00052 0.00000 0.00460 0.00460 2.06157 R67 2.06279 0.00044 -0.00004 0.00413 0.00409 2.06688 R68 2.06312 0.00037 -0.00002 0.00359 0.00357 2.06669 R69 2.94987 -0.00068 -0.00098 0.00265 0.00167 2.95154 R70 2.06673 0.00057 -0.00001 0.00546 0.00545 2.07219 R71 2.66100 0.00041 0.00085 -0.00290 -0.00203 2.65896 R72 2.89934 0.00058 -0.00007 0.00343 0.00336 2.90270 R73 2.94084 -0.00022 -0.00064 0.00259 0.00195 2.94279 R74 2.06287 0.00079 0.00007 0.00571 0.00578 2.06865 R75 2.73401 0.00013 0.00044 -0.00382 -0.00336 2.73065 R76 2.60020 -0.00011 -0.00010 0.00146 0.00136 2.60156 R77 2.89854 0.00062 0.00070 0.00081 0.00149 2.90003 R78 2.07535 0.00042 0.00006 0.00385 0.00392 2.07926 R79 2.69194 0.00032 0.00011 -0.00016 -0.00005 2.69188 R80 2.89182 -0.00025 0.00022 -0.00079 -0.00059 2.89123 R81 2.06967 0.00072 -0.00003 0.00635 0.00632 2.07599 R82 2.67598 -0.00043 -0.00030 0.00010 -0.00020 2.67578 R83 2.06992 0.00056 0.00037 0.00201 0.00238 2.07230 R84 1.84193 0.00035 -0.00010 0.00121 0.00111 1.84303 R85 1.83786 -0.00046 -0.00030 0.00029 -0.00001 1.83785 R86 1.84938 0.00015 0.00003 -0.00053 -0.00050 1.84888 R87 2.54990 -0.00001 -0.00076 0.00573 0.00498 2.55488 R88 2.28402 0.00136 0.00075 -0.00076 0.00000 2.28402 R89 2.72021 0.00025 0.00041 -0.00210 -0.00169 2.71852 R90 2.06582 0.00039 -0.00011 0.00421 0.00410 2.06992 R91 2.06362 0.00041 -0.00007 0.00411 0.00404 2.06766 R92 2.05837 0.00051 -0.00007 0.00492 0.00485 2.06322 A1 2.17945 0.00076 -0.00016 0.00609 0.00362 2.18307 A2 2.15011 0.00145 -0.00200 0.02222 0.01998 2.17009 A3 1.94859 -0.00225 0.00287 -0.03671 -0.03380 1.91479 A4 1.97626 -0.00018 -0.00068 -0.00625 -0.00644 1.96982 A5 1.94190 -0.00089 0.00089 -0.00998 -0.01074 1.93116 A6 1.84797 0.00028 -0.00066 0.01329 0.01295 1.86091 A7 1.82579 0.00025 0.00012 -0.00037 0.00025 1.82604 A8 1.93597 -0.00065 -0.00127 0.00455 0.00307 1.93905 A9 1.93828 0.00122 0.00167 -0.00179 0.00035 1.93863 A10 1.92624 0.00052 -0.00024 0.01204 0.01039 1.93663 A11 1.88790 0.00000 0.00027 -0.00534 -0.00482 1.88308 A12 1.95974 -0.00045 -0.00039 -0.00040 -0.00021 1.95953 A13 1.88836 -0.00021 -0.00061 0.00480 0.00445 1.89281 A14 1.94282 -0.00002 0.00075 -0.00823 -0.00688 1.93595 A15 1.85523 0.00013 0.00020 -0.00324 -0.00331 1.85193 A16 1.92719 -0.00013 -0.00194 0.01636 0.01344 1.94063 A17 1.88171 0.00012 0.00098 -0.00379 -0.00274 1.87897 A18 1.93628 0.00005 -0.00049 0.00219 0.00215 1.93843 A19 1.87946 -0.00007 0.00172 -0.01623 -0.01433 1.86513 A20 1.91336 0.00012 -0.00013 0.00256 0.00274 1.91610 A21 1.92482 -0.00011 -0.00008 -0.00171 -0.00195 1.92287 A22 2.11876 -0.00024 -0.00029 -0.00101 -0.00285 2.11592 A23 2.08836 0.00031 -0.00056 0.00758 0.00717 2.09553 A24 2.07382 -0.00008 0.00111 -0.01037 -0.00917 2.06466 A25 2.02643 -0.00045 0.00296 -0.02694 -0.02643 2.00000 A26 2.04614 0.00122 -0.00162 0.01974 0.01812 2.06425 A27 1.86168 0.00016 0.00053 -0.00201 -0.00148 1.86020 A28 1.84722 0.00007 -0.00024 0.00258 0.00234 1.84956 A29 2.07176 0.00298 -0.00124 0.01499 0.01353 2.08529 A30 2.10744 -0.00103 0.00085 -0.00686 -0.00624 2.10120 A31 2.10238 -0.00196 0.00049 -0.01033 -0.01006 2.09232 A32 2.11400 0.00063 0.00101 -0.01890 -0.01790 2.09610 A33 1.92228 -0.00019 0.00146 -0.01336 -0.01193 1.91034 A34 1.84182 -0.00005 -0.00021 0.00321 0.00300 1.84482 A35 1.94417 -0.00037 -0.00010 -0.00607 -0.00620 1.93797 A36 1.92391 0.00011 -0.00034 0.00454 0.00419 1.92810 A37 1.91700 0.00023 -0.00027 0.00322 0.00289 1.91989 A38 1.91355 0.00025 -0.00056 0.00862 0.00806 1.92160 A39 1.88118 0.00010 -0.00060 0.00708 0.00653 1.88771 A40 1.98326 0.00151 0.00036 0.00353 0.00339 1.98665 A41 1.94645 -0.00104 -0.00140 0.01328 0.01205 1.95850 A42 1.89297 -0.00120 0.00087 -0.01821 -0.01728 1.87569 A43 1.86596 0.00065 -0.00054 0.00117 0.00042 1.86637 A44 1.88983 -0.00007 0.00128 -0.00778 -0.00629 1.88354 A45 1.90677 0.00024 -0.00024 -0.00020 -0.00044 1.90633 A46 1.85879 -0.00108 0.00051 -0.00739 -0.00734 1.85145 A47 2.06519 -0.00033 -0.00017 0.00349 0.00357 2.06875 A48 1.93515 0.00012 -0.00105 0.00785 0.00680 1.94196 A49 1.81339 0.00020 0.00066 -0.00332 -0.00271 1.81068 A50 1.88442 0.00091 0.00015 0.00061 0.00107 1.88549 A51 1.87946 0.00126 -0.00060 0.01809 0.01664 1.89610 A52 1.94197 -0.00041 -0.00129 0.00181 0.00080 1.94278 A53 1.94459 -0.00029 0.00066 -0.00312 -0.00215 1.94244 A54 1.87518 -0.00021 0.00076 -0.00425 -0.00319 1.87199 A55 1.95646 -0.00069 0.00114 -0.01943 -0.01810 1.93836 A56 1.86578 0.00030 -0.00067 0.00637 0.00546 1.87124 A57 1.96072 -0.00038 0.00077 -0.00888 -0.00965 1.95106 A58 1.84922 -0.00016 0.00062 -0.01388 -0.01316 1.83605 A59 1.84578 0.00049 -0.00115 0.02696 0.02641 1.87219 A60 1.87746 -0.00005 -0.00020 -0.00818 -0.00815 1.86930 A61 1.97682 0.00031 -0.00056 0.01349 0.01315 1.98997 A62 1.95078 -0.00025 0.00062 -0.01145 -0.01090 1.93988 A63 1.91812 -0.00072 -0.00144 0.00725 0.00594 1.92406 A64 1.91720 0.00169 0.00076 0.00876 0.00976 1.92696 A65 1.90444 -0.00044 -0.00048 0.00415 0.00351 1.90795 A66 1.92968 -0.00112 0.00042 -0.01836 -0.01871 1.91098 A67 1.87827 0.00047 -0.00015 0.00633 0.00639 1.88467 A68 1.91559 0.00009 0.00086 -0.00801 -0.00693 1.90866 A69 2.02921 0.00016 0.00202 -0.01375 -0.01245 2.01676 A70 2.09173 0.00188 -0.00025 0.02124 0.02098 2.11272 A71 1.87716 -0.00036 0.00158 -0.01281 -0.01123 1.86592 A72 1.94509 0.00095 -0.00036 0.00487 0.00451 1.94960 A73 2.02513 0.00034 0.00022 0.00231 0.00166 2.02679 A74 2.10493 0.00088 -0.00002 0.00888 0.00798 2.11291 A75 2.15121 -0.00103 0.00014 -0.00718 -0.00790 2.14331 A76 1.93181 0.00083 0.00026 -0.00140 -0.00114 1.93067 A77 1.86840 -0.00007 0.00188 -0.01483 -0.01297 1.85543 A78 1.93084 -0.00023 -0.00306 0.02100 0.01734 1.94819 A79 1.96809 0.00132 -0.00010 0.00916 0.00942 1.97751 A80 1.91763 0.00020 -0.00009 -0.00162 -0.00151 1.91612 A81 1.85435 -0.00056 0.00135 -0.01242 -0.01115 1.84321 A82 1.92191 -0.00066 0.00023 -0.00328 -0.00313 1.91878 A83 1.93300 0.00019 0.00125 -0.00641 -0.00511 1.92789 A84 1.97124 0.00044 -0.00120 0.00292 0.00140 1.97264 A85 1.85441 -0.00003 0.00013 0.00191 0.00213 1.85654 A86 1.82808 -0.00038 -0.00100 0.00592 0.00491 1.83299 A87 1.93316 0.00012 -0.00009 0.00418 0.00406 1.93722 A88 1.94581 -0.00033 0.00094 -0.00864 -0.00748 1.93834 A89 1.91608 -0.00022 0.00115 -0.01474 -0.01389 1.90219 A90 1.87438 -0.00004 0.00026 -0.00131 -0.00089 1.87349 A91 1.96324 -0.00018 -0.00027 -0.00326 -0.00346 1.95978 A92 1.89165 0.00032 -0.00069 0.01303 0.01251 1.90416 A93 1.88045 0.00016 -0.00092 0.00483 0.00383 1.88428 A94 1.93708 -0.00003 0.00047 0.00181 0.00216 1.93924 A95 1.92763 0.00024 0.00059 -0.00561 -0.00592 1.92171 A96 1.90816 0.00015 -0.00128 0.01536 0.01437 1.92253 A97 1.85760 0.00032 0.00476 -0.02869 -0.02360 1.83399 A98 1.89245 -0.00015 0.00123 -0.00869 -0.00721 1.88524 A99 1.94886 -0.00033 -0.00099 0.00864 0.00772 1.95658 A100 1.92900 -0.00021 -0.00437 0.01941 0.01494 1.94395 A101 1.89003 0.00097 -0.00369 0.02953 0.02620 1.91623 A102 1.90466 -0.00105 -0.00049 0.00866 0.00857 1.91322 A103 1.92013 0.00029 0.00105 -0.00395 -0.00297 1.91716 A104 1.93045 -0.00004 -0.00065 -0.00840 -0.01023 1.92022 A105 1.88531 -0.00003 0.00256 -0.01669 -0.01400 1.87130 A106 1.93277 -0.00010 0.00111 -0.00854 -0.00743 1.92534 A107 1.99632 -0.00019 -0.00259 0.00926 0.00664 2.00296 A108 2.06869 -0.00205 0.00076 -0.00147 -0.00071 2.06797 A109 1.87025 0.00026 0.00161 -0.00688 -0.00526 1.86499 A110 1.85154 0.00048 0.00187 -0.00757 -0.00569 1.84585 A111 1.96695 0.00008 -0.00032 0.00233 0.00201 1.96896 A112 2.14894 0.00039 0.00047 -0.00140 -0.00094 2.14800 A113 2.16502 -0.00046 -0.00006 -0.00052 -0.00059 2.16443 A114 2.02139 0.00023 0.00002 0.00247 0.00249 2.02388 A115 1.83638 -0.00022 -0.00016 -0.00197 -0.00213 1.83425 A116 1.92450 -0.00009 0.00022 -0.00264 -0.00242 1.92207 A117 1.92414 -0.00011 -0.00013 -0.00025 -0.00039 1.92375 A118 1.93656 0.00013 0.00018 0.00040 0.00058 1.93714 A119 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-0.00219 -0.00718 -0.00937 -0.51634 D189 -2.62223 0.00070 -0.00277 0.00248 -0.00027 -2.62250 D190 1.55456 0.00026 -0.00208 0.00073 -0.00134 1.55323 D191 -0.70277 -0.00035 0.00498 -0.02063 -0.01564 -0.71841 D192 -2.76532 -0.00008 0.00507 -0.01842 -0.01336 -2.77868 D193 1.46353 0.00063 0.00524 -0.00828 -0.00305 1.46048 D194 -1.30881 0.00021 -0.02183 0.04293 0.02109 -1.28772 D195 1.82955 -0.00087 -0.03366 0.07743 0.04382 1.87337 D196 0.73548 0.00038 -0.02193 0.04912 0.02714 0.76262 D197 -2.40935 -0.00070 -0.03376 0.08362 0.04987 -2.35948 D198 2.76678 -0.00007 -0.02191 0.03808 0.01614 2.78291 D199 -0.37805 -0.00115 -0.03374 0.07258 0.03886 -0.33918 D200 1.73699 -0.00004 -0.00787 0.02880 0.02093 1.75792 D201 -0.36385 -0.00009 -0.00812 0.03040 0.02228 -0.34156 D202 -2.44598 0.00016 -0.00783 0.03289 0.02505 -2.42093 D203 -0.34354 0.00001 -0.00722 0.02461 0.01741 -0.32613 D204 -2.44438 -0.00004 -0.00746 0.02621 0.01876 -2.42562 D205 1.75667 0.00021 -0.00718 0.02870 0.02153 1.77820 D206 -2.44039 0.00002 -0.00793 0.02961 0.02169 -2.41870 D207 1.74195 -0.00003 -0.00817 0.03121 0.02304 1.76499 D208 -0.34019 0.00023 -0.00789 0.03370 0.02581 -0.31437 D209 1.12351 0.00013 0.00081 0.00295 0.00374 1.12725 D210 -0.98707 0.00017 0.00168 -0.00147 0.00020 -0.98686 D211 -3.02489 0.00015 0.00164 0.00048 0.00210 -3.02278 D212 0.59412 0.00001 -0.00549 0.05427 0.04878 0.64291 D213 2.73085 -0.00006 -0.00584 0.05646 0.05061 2.78147 D214 -1.51136 -0.00021 -0.00587 0.05571 0.04985 -1.46151 D215 -0.71881 -0.00011 0.00798 -0.03317 -0.02515 -0.74396 D216 1.28250 -0.00004 0.00882 -0.03066 -0.02184 1.26066 D217 -3.00167 0.00016 0.00959 -0.03268 -0.02308 -3.02476 D218 1.37511 -0.00008 0.00857 -0.03835 -0.02976 1.34535 D219 -2.90676 -0.00001 0.00941 -0.03585 -0.02646 -2.93322 D220 -0.90775 0.00019 0.01018 -0.03786 -0.02770 -0.93545 D221 -2.81207 0.00011 0.00839 -0.03492 -0.02649 -2.83856 D222 -0.81076 0.00018 0.00923 -0.03241 -0.02318 -0.83394 D223 1.18825 0.00038 0.01000 -0.03443 -0.02443 1.16383 D224 -2.75040 -0.00028 -0.02012 0.09314 0.07304 -2.67736 D225 -0.63245 -0.00036 -0.01928 0.08948 0.07018 -0.56227 D226 1.46079 -0.00009 -0.01982 0.09611 0.07629 1.53707 D227 -0.93006 -0.00055 -0.00313 0.01269 0.00955 -0.92052 D228 1.11822 0.00004 -0.00230 0.01578 0.01347 1.13169 D229 -3.06141 -0.00006 -0.00350 0.01693 0.01341 -3.04799 D230 -2.93767 -0.00056 -0.00355 0.00764 0.00410 -2.93357 D231 -0.88939 0.00003 -0.00272 0.01073 0.00802 -0.88137 D232 1.21417 -0.00007 -0.00392 0.01188 0.00797 1.22213 D233 1.31195 -0.00087 -0.00405 0.00822 0.00416 1.31611 D234 -2.92295 -0.00028 -0.00322 0.01131 0.00809 -2.91487 D235 -0.81940 -0.00037 -0.00442 0.01246 0.00803 -0.81137 D236 1.15287 -0.00038 -0.00305 0.02918 0.02611 1.17898 D237 -1.07619 0.00017 -0.00243 0.03711 0.03470 -1.04150 D238 -3.11709 -0.00018 -0.00281 0.03387 0.03106 -3.08603 D239 3.09123 -0.00033 -0.00299 0.01496 0.01187 3.10310 D240 -0.04719 0.00073 0.00868 -0.01899 -0.01022 -0.05741 D241 -1.05919 -0.00006 -0.00148 0.00341 0.00193 -1.05726 D242 1.04614 0.00000 -0.00136 0.00384 0.00247 1.04861 D243 3.13623 -0.00003 -0.00148 0.00412 0.00264 3.13887 Item Value Threshold Converged? Maximum Force 0.003980 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 1.247594 0.001800 NO RMS Displacement 0.167528 0.001200 NO Predicted change in Energy=-2.232987D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:46:55 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.857349 -0.583901 -0.294659 2 6 0 5.471290 0.991047 0.777286 3 6 0 5.705983 1.942256 -0.399887 4 6 0 5.844253 1.163185 -1.716932 5 6 0 6.615546 -0.106384 -1.517016 6 1 0 6.643215 2.481727 -0.215598 7 1 0 4.829175 0.873548 -2.043118 8 1 0 6.871776 -0.696222 -2.392003 9 1 0 5.457565 1.504686 1.742149 10 8 0 6.534087 0.055066 0.884411 11 8 0 4.230390 0.332100 0.528478 12 8 0 4.694571 2.933076 -0.500854 13 1 0 3.843435 2.465772 -0.459772 14 8 0 6.472592 1.955663 -2.715706 15 1 0 5.938601 2.764357 -2.790617 16 6 0 7.285790 -1.991609 -0.005991 17 8 0 8.448846 -2.210830 0.613238 18 8 0 6.535909 -2.923931 -0.237221 19 6 0 9.356324 -1.119696 0.851795 20 1 0 9.124063 -0.656652 1.815246 21 1 0 10.353876 -1.563976 0.872092 22 1 0 9.292854 -0.374318 0.053343 23 6 0 2.660537 -0.432787 2.236363 24 6 0 1.512625 -0.597286 0.105636 25 6 0 2.051032 -2.027770 -0.015487 26 6 0 3.534405 -2.044557 0.466348 27 6 0 3.875880 -0.785410 1.356794 28 1 0 2.533614 -1.231951 2.982295 29 1 0 2.043563 -2.368885 -1.055360 30 1 0 3.617426 -2.929745 1.112768 31 1 0 4.712612 -1.025319 2.017852 32 1 0 2.203857 0.091454 -0.391427 33 8 0 1.426099 -0.324186 1.505466 34 8 0 0.264596 -0.296414 -0.475412 35 8 0 1.260127 -2.942410 0.733192 36 1 0 1.002811 -2.488369 1.553012 37 8 0 4.344575 -2.173713 -0.678714 38 1 0 5.130755 -2.728276 -0.504702 39 6 0 2.866652 0.878046 3.014674 40 8 0 1.888371 1.774588 2.921577 41 8 0 3.859876 1.057205 3.686044 42 6 0 -1.990371 0.384090 0.181655 43 6 0 -3.615156 -0.651161 -1.241240 44 6 0 -3.062933 -1.963918 -0.648963 45 6 0 -1.538929 -1.946080 -0.736824 46 6 0 -0.965527 -0.768838 0.115621 47 1 0 -2.644793 0.167049 1.039239 48 1 0 -3.449537 -2.789941 -1.264979 49 1 0 -1.126141 -2.884028 -0.341782 50 1 0 -0.782587 -1.096383 1.137767 51 1 0 -3.692589 -0.725622 -2.330211 52 8 0 -2.766125 0.464509 -1.007713 53 8 0 -4.883605 -0.453886 -0.656721 54 8 0 -3.420682 -2.131838 0.713651 55 1 0 -4.376681 -1.960185 0.777692 56 8 0 -1.250818 -1.795301 -2.116493 57 1 0 -0.386475 -1.348474 -2.158930 58 6 0 -1.356029 1.739249 0.481844 59 8 0 -1.825985 2.716088 -0.300193 60 8 0 -0.560598 1.913831 1.383616 61 6 0 -1.325701 4.041267 -0.025133 62 1 0 -1.825079 4.688987 -0.747089 63 1 0 -1.574006 4.332111 0.999579 64 1 0 -0.240623 4.070941 -0.158511 65 6 0 -7.281835 -0.174686 -0.881753 66 6 0 -6.877975 1.209327 1.049149 67 6 0 -5.810872 2.085663 0.329171 68 6 0 -5.787744 1.784834 -1.175506 69 6 0 -5.880308 0.274905 -1.404328 70 1 0 -7.986360 -0.153370 -1.721765 71 1 0 -4.824561 1.864930 0.764059 72 1 0 -6.703065 2.216505 -1.602938 73 1 0 -5.769921 0.032579 -2.468119 74 1 0 -6.412313 0.354729 1.550296 75 8 0 -7.819343 0.705325 0.075583 76 8 0 -7.578965 1.923233 1.994782 77 1 0 -7.700135 2.820558 1.632403 78 8 0 -6.128035 3.458397 0.539326 79 1 0 -5.753994 3.941073 -0.217617 80 8 0 -4.724956 2.455827 -1.827582 81 1 0 -3.882760 2.067792 -1.515540 82 6 0 -7.198827 -1.625012 -0.382660 83 8 0 -7.117482 -2.463643 -1.439987 84 8 0 -7.222350 -1.990240 0.769247 85 1 0 1.164384 1.438991 2.345627 86 6 0 -6.983707 -3.858641 -1.115039 87 1 0 -6.069187 -4.029369 -0.536847 88 1 0 -7.843601 -4.200480 -0.531161 89 1 0 -6.935713 -4.380830 -2.072674 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1278009 0.0244143 0.0228419 Leave Link 202 at Thu Mar 27 11:46:55 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7860.9549256666 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 11:46:55 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= 841 RedAO= T EigKep= 9.99D-04 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 749 749 749 749 749 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:46:57 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:46:58 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.023951 0.016238 0.038348 Rot= 0.999998 -0.000184 0.002062 -0.000596 Ang= -0.25 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= -2856.84471975085 Leave Link 401 at Thu Mar 27 11:47:03 2014, MaxMem= 1048576000 cpu: 43.6 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.68826418715 DIIS: error= 1.51D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.68826418715 IErMin= 1 ErrMin= 1.51D-02 ErrMax= 1.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-01 BMatP= 1.38D-01 IDIUse=3 WtCom= 8.49D-01 WtEn= 1.51D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.50D-03 MaxDP=9.21D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 1.50D-03 CP: 9.95D-01 E= -2855.93355245397 Delta-E= 0.754711733180 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.47D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.68826418715 IErMin= 2 ErrMin= 1.47D-02 ErrMax= 1.47D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D+00 BMatP= 1.38D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.919D+00 0.807D-01 Coeff: 0.919D+00 0.807D-01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=8.73D-04 MaxDP=8.08D-02 DE= 7.55D-01 OVMax= 8.84D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 7.87D-04 CP: 9.97D-01 2.50D-01 E= -2856.92310877931 Delta-E= -0.989556325338 Rises=F Damp=F DIIS: error= 2.75D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.92310877931 IErMin= 3 ErrMin= 2.75D-03 ErrMax= 2.75D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.95D-02 BMatP= 1.38D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.504D-02 0.115D+00 0.880D+00 Coeff: 0.504D-02 0.115D+00 0.880D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.46D-04 MaxDP=2.27D-02 DE=-9.90D-01 OVMax= 2.07D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.88D-04 CP: 9.96D-01 3.42D-01 9.04D-01 E= -2856.93831538660 Delta-E= -0.015206607295 Rises=F Damp=F DIIS: error= 1.95D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.93831538660 IErMin= 4 ErrMin= 1.95D-03 ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.77D-03 BMatP= 2.95D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-01 0.504D-01 0.498D+00 0.482D+00 Coeff: -0.308D-01 0.504D-01 0.498D+00 0.482D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=1.26D-02 DE=-1.52D-02 OVMax= 1.57D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 6.25D-05 CP: 9.96D-01 3.41D-01 9.42D-01 4.69D-01 E= -2856.94513076035 Delta-E= -0.006815373754 Rises=F Damp=F DIIS: error= 7.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94513076035 IErMin= 5 ErrMin= 7.03D-04 ErrMax= 7.03D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.18D-04 BMatP= 9.77D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-01 0.116D-01 0.165D+00 0.275D+00 0.563D+00 Coeff: -0.139D-01 0.116D-01 0.165D+00 0.275D+00 0.563D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.75D-05 MaxDP=4.78D-03 DE=-6.82D-03 OVMax= 7.16D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 2.30D-05 CP: 9.96D-01 3.41D-01 9.45D-01 5.41D-01 5.80D-01 E= -2856.94572494459 Delta-E= -0.000594184237 Rises=F Damp=F DIIS: error= 2.84D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94572494459 IErMin= 6 ErrMin= 2.84D-04 ErrMax= 2.84D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.41D-04 BMatP= 9.18D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-02 0.277D-02 0.564D-01 0.127D+00 0.353D+00 0.467D+00 Coeff: -0.523D-02 0.277D-02 0.564D-01 0.127D+00 0.353D+00 0.467D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=1.68D-03 DE=-5.94D-04 OVMax= 2.52D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 8.08D-06 CP: 9.96D-01 3.41D-01 9.45D-01 5.50D-01 6.44D-01 CP: 5.09D-01 E= -2856.94582780260 Delta-E= -0.000102858006 Rises=F Damp=F DIIS: error= 7.51D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.94582780260 IErMin= 7 ErrMin= 7.51D-05 ErrMax= 7.51D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.66D-06 BMatP= 1.41D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02 0.135D-03 0.934D-02 0.348D-01 0.122D+00 0.256D+00 Coeff-Com: 0.579D+00 Coeff: -0.127D-02 0.135D-03 0.934D-02 0.348D-01 0.122D+00 0.256D+00 Coeff: 0.579D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=3.57D-04 DE=-1.03D-04 OVMax= 4.72D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -2856.94602884244 Delta-E= -0.000201039842 Rises=F Damp=F DIIS: error= 6.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94602884244 IErMin= 1 ErrMin= 6.58D-05 ErrMax= 6.58D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.44D-06 BMatP= 8.44D-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=3.91D-06 MaxDP=3.57D-04 DE=-2.01D-04 OVMax= 4.46D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -2856.94603302548 Delta-E= -0.000004183044 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94603302548 IErMin= 2 ErrMin= 3.76D-05 ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.26D-06 BMatP= 8.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D+00 0.624D+00 Coeff: 0.376D+00 0.624D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.83D-06 MaxDP=4.83D-04 DE=-4.18D-06 OVMax= 5.93D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.82D-06 CP: 1.00D+00 9.88D-01 E= -2856.94603350627 Delta-E= -0.000000480790 Rises=F Damp=F DIIS: error= 3.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.94603350627 IErMin= 2 ErrMin= 3.76D-05 ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.68D-06 BMatP= 4.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-01 0.478D+00 0.510D+00 Coeff: 0.120D-01 0.478D+00 0.510D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=2.77D-04 DE=-4.81D-07 OVMax= 3.29D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 7.51D-07 CP: 1.00D+00 1.00D+00 5.23D-01 E= -2856.94603628497 Delta-E= -0.000002778692 Rises=F Damp=F DIIS: error= 6.82D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94603628497 IErMin= 4 ErrMin= 6.82D-06 ErrMax= 6.82D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-07 BMatP= 3.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-02 0.288D+00 0.329D+00 0.388D+00 Coeff: -0.521D-02 0.288D+00 0.329D+00 0.388D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=4.58D-07 MaxDP=4.02D-05 DE=-2.78D-06 OVMax= 6.25D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.61D-07 CP: 1.00D+00 1.00D+00 5.37D-01 4.36D-01 E= -2856.94603642198 Delta-E= -0.000000137014 Rises=F Damp=F DIIS: error= 7.12D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94603642198 IErMin= 5 ErrMin= 7.12D-07 ErrMax= 7.12D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.85D-09 BMatP= 1.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-02 0.134D+00 0.155D+00 0.204D+00 0.510D+00 Coeff: -0.325D-02 0.134D+00 0.155D+00 0.204D+00 0.510D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=6.39D-08 MaxDP=5.71D-06 DE=-1.37D-07 OVMax= 6.94D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.27D-08 CP: 1.00D+00 1.00D+00 5.36D-01 4.38D-01 7.79D-01 E= -2856.94603642399 Delta-E= -0.000000002010 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94603642399 IErMin= 6 ErrMin= 2.32D-07 ErrMax= 2.32D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-10 BMatP= 2.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.894D-03 0.311D-01 0.360D-01 0.527D-01 0.220D+00 0.661D+00 Coeff: -0.894D-03 0.311D-01 0.360D-01 0.527D-01 0.220D+00 0.661D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=2.78D-06 DE=-2.01D-09 OVMax= 4.26D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 1.00D+00 5.35D-01 4.43D-01 8.21D-01 CP: 8.53D-01 E= -2856.94603642375 Delta-E= 0.000000000238 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.94603642399 IErMin= 7 ErrMin= 1.67D-07 ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.79D-11 BMatP= 1.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-04-0.141D-02-0.153D-02 0.151D-02 0.618D-01 0.439D+00 Coeff-Com: 0.501D+00 Coeff: -0.635D-04-0.141D-02-0.153D-02 0.151D-02 0.618D-01 0.439D+00 Coeff: 0.501D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.40D-06 DE= 2.38D-10 OVMax= 2.33D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 5.43D-09 CP: 1.00D+00 1.00D+00 5.36D-01 4.44D-01 8.29D-01 CP: 9.05D-01 5.57D-01 E= -2856.94603642439 Delta-E= -0.000000000637 Rises=F Damp=F DIIS: error= 3.47D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.94603642439 IErMin= 8 ErrMin= 3.47D-08 ErrMax= 3.47D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.60D-12 BMatP= 6.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-04-0.360D-02-0.409D-02-0.396D-02 0.147D-01 0.189D+00 Coeff-Com: 0.284D+00 0.524D+00 Coeff: 0.415D-04-0.360D-02-0.409D-02-0.396D-02 0.147D-01 0.189D+00 Coeff: 0.284D+00 0.524D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.92D-09 MaxDP=2.53D-07 DE=-6.37D-10 OVMax= 4.59D-07 SCF Done: E(RB3LYP) = -2856.94603642 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0086 KE= 2.832570374846D+03 PE=-2.241412732143D+04 EE= 8.863655984491D+03 Leave Link 502 at Thu Mar 27 11:54:05 2014, MaxMem= 1048576000 cpu: 3360.3 (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 Thu Mar 27 11:54:05 2014, MaxMem= 1048576000 cpu: 6.2 (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 Thu Mar 27 11:54:05 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 Thu Mar 27 11:56:05 2014, MaxMem= 1048576000 cpu: 955.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.52674224D+00-3.61210605D-02-1.61593105D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002103182 0.000394998 -0.009124438 2 6 -0.006736897 -0.001621019 0.002021398 3 6 -0.000829878 0.000579126 0.000872394 4 6 0.001640642 -0.000008605 0.000224720 5 6 0.002297310 -0.000713221 0.001823487 6 1 -0.000956339 -0.001120558 -0.000255216 7 1 0.000356279 -0.000458414 0.000023928 8 1 -0.000725786 -0.000051256 0.000625535 9 1 -0.000882197 -0.000300925 -0.000135958 10 8 0.002246989 -0.000937414 0.001474814 11 8 0.002922981 0.004575482 -0.001157435 12 8 0.000772835 0.000365916 0.000532148 13 1 -0.000288078 -0.000115444 0.000225957 14 8 -0.000473169 0.000357646 -0.000024289 15 1 -0.000156548 0.000214530 -0.000122731 16 6 0.003884002 0.002443639 0.006505251 17 8 -0.004348028 -0.002544177 -0.004481031 18 8 0.039952945 -0.018259595 0.006629709 19 6 0.002228556 0.002223002 0.000910938 20 1 0.000495769 -0.000338912 -0.000878079 21 1 -0.001211630 0.000574228 0.000401082 22 1 0.000512249 -0.000746599 0.000900453 23 6 -0.000299898 0.001364623 0.000101181 24 6 -0.004097997 -0.001441321 -0.003174077 25 6 -0.001184250 0.000656134 0.000191057 26 6 0.001883401 -0.001454029 -0.009190305 27 6 -0.000076938 -0.004736494 -0.000205511 28 1 0.001386145 0.000547051 -0.000483955 29 1 0.000090064 0.000528511 0.001701815 30 1 0.000150067 0.001090867 0.001771728 31 1 -0.000753596 0.001066683 -0.000181639 32 1 -0.001545407 -0.000522015 0.001042666 33 8 0.001257710 0.000687429 0.001056758 34 8 -0.002549664 -0.003650822 -0.002911631 35 8 -0.004933697 -0.000048812 -0.000867169 36 1 0.000245544 -0.000597305 0.000427700 37 8 -0.034087068 0.014779185 0.000864693 38 1 -0.003389813 0.004945299 0.000017086 39 6 0.001673779 0.001566506 0.002600537 40 8 0.000015518 -0.000219999 0.000040151 41 8 0.001106211 -0.001032035 -0.001663364 42 6 -0.000047864 0.001921126 0.003160402 43 6 -0.001514050 0.001649234 0.000132264 44 6 -0.000459846 -0.001079636 0.002058616 45 6 -0.000332203 0.000293352 0.002210334 46 6 0.003022577 -0.001244768 0.000319235 47 1 0.000240234 0.000253555 -0.001375776 48 1 0.000477994 0.000266150 0.000504498 49 1 0.000154012 0.000867574 -0.001188906 50 1 0.000246047 -0.001048363 -0.000814182 51 1 -0.000519425 0.000922024 0.001066407 52 8 -0.000929716 0.001150749 -0.003231809 53 8 -0.001902876 -0.000604944 -0.001495630 54 8 -0.000187430 -0.000807926 -0.000724675 55 1 -0.000050498 0.000114957 0.000537762 56 8 0.005778197 0.000461781 0.001093804 57 1 -0.000943570 0.000086941 -0.000654339 58 6 0.000619185 -0.000823513 0.000401182 59 8 0.000000072 -0.000060799 0.000049417 60 8 -0.000679395 0.000046529 -0.001046850 61 6 -0.000000308 0.000474998 0.000317971 62 1 0.000635066 -0.000508816 0.000795344 63 1 0.000425755 0.000005711 -0.000895400 64 1 -0.000910180 0.000086554 0.000144274 65 6 0.002539097 -0.000015641 -0.002127044 66 6 -0.000121659 0.000778358 0.002247135 67 6 0.000387765 -0.000398933 0.000881078 68 6 -0.000888705 0.001249389 -0.000995221 69 6 0.000816938 -0.000709476 0.000749242 70 1 0.001672719 -0.000501917 0.000097047 71 1 -0.000611942 0.000448247 -0.000862502 72 1 0.001170483 -0.000275825 0.000771504 73 1 -0.000469139 -0.000046531 0.000383844 74 1 -0.000356869 0.001098495 -0.000412419 75 8 -0.000956455 -0.001220357 0.000746435 76 8 -0.000507631 -0.000933068 -0.000050591 77 1 0.001530883 -0.000105740 0.000163786 78 8 -0.001239527 0.000103021 -0.001574920 79 1 0.000765069 0.000086273 0.000926891 80 8 0.001004031 -0.001796729 0.000176081 81 1 0.000617256 0.000069349 0.000593825 82 6 -0.005467846 -0.002073155 -0.001905143 83 8 0.001313315 0.001786982 0.000102658 84 8 0.002849584 0.001496154 0.001162897 85 1 -0.000638868 0.000813026 -0.000896033 86 6 0.000150991 -0.001251920 0.000349541 87 1 -0.000897977 -0.000077671 -0.000539048 88 1 0.000777671 0.000366409 -0.000479471 89 1 -0.000049895 0.000646907 0.000996124 ------------------------------------------------------------------- Cartesian Forces: Max 0.039952945 RMS 0.003951932 Leave Link 716 at Thu Mar 27 11:56:05 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 0.094215074 RMS 0.012297776 Search for a local minimum. Step number 16 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12298D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 15 DE= 1.65D-02 DEPred=-2.23D-03 R=-7.37D+00 Trust test=-7.37D+00 RLast= 1.28D+00 DXMaxT set to 8.23D-01 ITU= -1 1 1 0 1 0 0 1 0 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72040. Iteration 1 RMS(Cart)= 0.12263950 RMS(Int)= 0.00744105 Iteration 2 RMS(Cart)= 0.01267686 RMS(Int)= 0.00018992 Iteration 3 RMS(Cart)= 0.00022356 RMS(Int)= 0.00006638 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00006638 ITry= 1 IFail=0 DXMaxC= 8.92D-01 DCOld= 1.00D+10 DXMaxT= 8.23D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52167 0.00378 0.00259 0.00000 0.00255 2.52422 R2 2.60685 0.00284 0.00303 0.00000 0.00304 2.60989 R3 2.83366 0.02942 0.00171 0.00000 0.00171 2.83538 R4 2.89419 -0.00745 -0.00304 0.00000 -0.00302 2.89117 R5 2.06575 -0.00025 -0.00377 0.00000 -0.00377 2.06199 R6 2.68386 0.02401 0.00429 0.00000 0.00436 2.68822 R7 2.69639 0.02315 -0.00679 0.00000 -0.00679 2.68959 R8 2.90347 0.01049 -0.00094 0.00000 -0.00094 2.90253 R9 2.07302 -0.00141 -0.00375 0.00000 -0.00375 2.06927 R10 2.68239 -0.00023 -0.00107 0.00000 -0.00107 2.68132 R11 2.83249 0.02009 0.00083 0.00000 0.00077 2.83326 R12 2.08784 -0.00021 -0.00171 0.00000 -0.00171 2.08613 R13 2.68606 0.00014 -0.00165 0.00000 -0.00165 2.68441 R14 2.05204 -0.00064 -0.00242 0.00000 -0.00242 2.04962 R15 2.71267 -0.00657 -0.00184 0.00000 -0.00184 2.71083 R16 1.83653 0.00032 0.00025 0.00000 0.00025 1.83678 R17 1.83677 0.00027 0.00064 0.00000 0.00064 1.83741 R18 2.52418 -0.00335 0.00916 0.00000 0.00916 2.53335 R19 2.30284 -0.01187 -0.00776 0.00000 -0.00776 2.29508 R20 2.71950 0.00279 0.00033 0.00000 0.00033 2.71982 R21 2.06715 -0.00102 -0.00293 0.00000 -0.00293 2.06422 R22 2.06396 -0.00133 -0.00285 0.00000 -0.00285 2.06112 R23 2.06762 -0.00120 -0.00186 0.00000 -0.00186 2.06576 R24 2.91229 0.00313 -0.00295 0.00000 -0.00295 2.90934 R25 2.07972 -0.00089 -0.00253 0.00000 -0.00253 2.07719 R26 2.71874 0.00147 -0.00385 0.00000 -0.00391 2.71483 R27 2.90707 0.00129 0.00296 0.00000 0.00296 2.91003 R28 2.89741 -0.00903 -0.00546 0.00000 -0.00546 2.89195 R29 2.06943 -0.00178 -0.00298 0.00000 -0.00298 2.06645 R30 2.70012 -0.00288 0.00597 0.00000 0.00593 2.70605 R31 2.66292 -0.00456 -0.00756 0.00000 -0.00756 2.65535 R32 2.94751 0.00310 -0.00390 0.00000 -0.00385 2.94367 R33 2.06815 -0.00178 -0.00428 0.00000 -0.00428 2.06387 R34 2.68754 0.00279 -0.00153 0.00000 -0.00153 2.68601 R35 2.98490 0.00399 -0.00155 0.00000 -0.00151 2.98339 R36 2.07724 0.00018 -0.00137 0.00000 -0.00137 2.07588 R37 2.66191 -0.02408 0.00165 0.00000 0.00165 2.66357 R38 2.06549 -0.00092 -0.00240 0.00000 -0.00240 2.06309 R39 2.72914 -0.00533 -0.00394 0.00000 -0.00394 2.72520 R40 1.83651 0.00002 -0.00062 0.00000 -0.00062 1.83589 R41 1.84759 -0.00553 -0.00715 0.00000 -0.00715 1.84044 R42 2.51375 0.00092 0.00252 0.00000 0.00252 2.51628 R43 2.29065 -0.00017 -0.00235 0.00000 -0.00235 2.28829 R44 1.85973 0.00072 0.00139 0.00000 0.00139 1.86112 R45 2.91772 0.00049 -0.00386 0.00000 -0.00383 2.91389 R46 2.07941 -0.00127 -0.00410 0.00000 -0.00410 2.07531 R47 2.68771 0.00061 0.00285 0.00000 0.00285 2.69055 R48 2.88390 -0.00070 0.00064 0.00000 0.00064 2.88453 R49 2.91476 0.00257 0.00234 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-0.00574 0.00000 -0.00574 1.21639 D233 1.31611 -0.00123 -0.00300 0.00000 -0.00300 1.31312 D234 -2.91487 -0.00067 -0.00582 0.00000 -0.00582 -2.92069 D235 -0.81137 -0.00030 -0.00578 0.00000 -0.00578 -0.81715 D236 1.17898 -0.00044 -0.01881 0.00000 -0.01880 1.16018 D237 -1.04150 -0.00013 -0.02500 0.00000 -0.02500 -1.06650 D238 -3.08603 -0.00033 -0.02237 0.00000 -0.02237 -3.10841 D239 3.10310 -0.00071 -0.00855 0.00000 -0.00853 3.09457 D240 -0.05741 0.00125 0.00736 0.00000 0.00734 -0.05006 D241 -1.05726 -0.00004 -0.00139 0.00000 -0.00139 -1.05865 D242 1.04861 0.00002 -0.00178 0.00000 -0.00178 1.04683 D243 3.13887 -0.00009 -0.00190 0.00000 -0.00190 3.13696 Item Value Threshold Converged? Maximum Force 0.094215 0.000450 NO RMS Force 0.012298 0.000300 NO Maximum Displacement 0.891547 0.001800 NO RMS Displacement 0.121737 0.001200 NO Predicted change in Energy=-1.233553D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 11:56:06 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.911687 -0.605078 -0.395185 2 6 0 5.473986 0.904356 0.740855 3 6 0 5.698566 1.891480 -0.406257 4 6 0 5.804801 1.146768 -1.745385 5 6 0 6.637555 -0.091163 -1.597263 6 1 0 6.645318 2.411575 -0.226790 7 1 0 4.788221 0.829169 -2.035836 8 1 0 6.950937 -0.617716 -2.492203 9 1 0 5.470598 1.381405 1.722197 10 8 0 6.526938 -0.049707 0.809372 11 8 0 4.226693 0.271297 0.477800 12 8 0 4.697200 2.895521 -0.455593 13 1 0 3.842725 2.441170 -0.365136 14 8 0 6.364480 1.982250 -2.748695 15 1 0 5.811231 2.781584 -2.768264 16 6 0 7.530039 -1.957220 -0.193689 17 8 0 8.623945 -2.061982 0.574147 18 8 0 7.007695 -2.951880 -0.655025 19 6 0 9.353957 -0.890567 0.982025 20 1 0 8.951731 -0.509866 1.923558 21 1 0 10.384920 -1.220099 1.116713 22 1 0 9.312074 -0.110470 0.217380 23 6 0 2.666371 -0.442068 2.208345 24 6 0 1.460717 -0.646828 0.104184 25 6 0 1.976099 -2.085066 0.015660 26 6 0 3.480164 -2.082197 0.420965 27 6 0 3.855441 -0.834602 1.312653 28 1 0 2.546133 -1.223837 2.971644 29 1 0 1.914172 -2.466060 -1.006009 30 1 0 3.624979 -2.981326 1.035222 31 1 0 4.693201 -1.088496 1.965028 32 1 0 2.142324 0.014274 -0.438161 33 8 0 1.424742 -0.315505 1.496843 34 8 0 0.200519 -0.353983 -0.444085 35 8 0 1.210810 -2.960915 0.832688 36 1 0 0.981787 -2.475930 1.642734 37 8 0 4.211068 -2.152549 -0.782164 38 1 0 5.114586 -2.483829 -0.632403 39 6 0 2.928064 0.878258 2.956416 40 8 0 1.980617 1.807982 2.851546 41 8 0 3.962669 1.052637 3.560977 42 6 0 -2.021435 0.320627 0.256994 43 6 0 -3.618500 -0.700960 -1.206820 44 6 0 -3.103776 -2.014947 -0.581233 45 6 0 -1.576280 -2.034188 -0.615854 46 6 0 -0.998673 -0.831857 0.198772 47 1 0 -2.701125 0.101068 1.091184 48 1 0 -3.478672 -2.842344 -1.200452 49 1 0 -1.210833 -2.963277 -0.164215 50 1 0 -0.777977 -1.132168 1.220203 51 1 0 -3.660600 -0.782719 -2.295750 52 8 0 -2.759198 0.407288 -0.957642 53 8 0 -4.902112 -0.485131 -0.671161 54 8 0 -3.509136 -2.166366 0.770371 55 1 0 -4.462394 -1.972071 0.806351 56 8 0 -1.214087 -1.964449 -1.985745 57 1 0 -0.417067 -1.406248 -2.024485 58 6 0 -1.380433 1.668297 0.577754 59 8 0 -1.854315 2.660018 -0.183522 60 8 0 -0.582789 1.825415 1.479269 61 6 0 -1.349306 3.978918 0.114662 62 1 0 -1.851049 4.642220 -0.588620 63 1 0 -1.587230 4.250215 1.145519 64 1 0 -0.266795 4.010148 -0.027743 65 6 0 -7.275833 -0.115272 -0.940589 66 6 0 -6.856179 1.283063 0.981700 67 6 0 -5.757306 2.119220 0.263333 68 6 0 -5.707009 1.787108 -1.233505 69 6 0 -5.851254 0.278303 -1.443756 70 1 0 -7.961428 -0.080715 -1.793022 71 1 0 -4.785151 1.890254 0.721443 72 1 0 -6.594429 2.243164 -1.687447 73 1 0 -5.731785 0.019100 -2.501636 74 1 0 -6.420238 0.424264 1.497382 75 8 0 -7.798876 0.790641 0.001616 76 8 0 -7.546244 2.028217 1.910354 77 1 0 -7.608999 2.931709 1.549612 78 8 0 -6.051875 3.502599 0.432767 79 1 0 -5.611261 3.963477 -0.301606 80 8 0 -4.604034 2.404766 -1.871557 81 1 0 -3.784896 2.003789 -1.516816 82 6 0 -7.240791 -1.560304 -0.424689 83 8 0 -7.186632 -2.412851 -1.470138 84 8 0 -7.261248 -1.902592 0.734299 85 1 0 1.211810 1.464700 2.340620 86 6 0 -7.087864 -3.806850 -1.126083 87 1 0 -6.176305 -3.994743 -0.551509 88 1 0 -7.951703 -4.116525 -0.533038 89 1 0 -7.060138 -4.342763 -2.074789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1288860 0.0242555 0.0226912 Leave Link 202 at Thu Mar 27 11:56:06 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7854.6559044324 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 11:56:06 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= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 725 725 725 725 725 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 11:56:11 2014, MaxMem= 1048576000 cpu: 43.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 11:56:12 2014, MaxMem= 1048576000 cpu: 2.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.007299 0.003538 0.010566 Rot= 1.000000 -0.000030 0.000573 -0.000085 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.016521 -0.012725 -0.027843 Rot= 0.999999 0.000121 -0.001484 0.000503 Ang= 0.18 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.80D-01 Max alpha theta= 14.225 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 11:56:19 2014, MaxMem= 1048576000 cpu: 59.4 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.96223289955 DIIS: error= 8.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96223289955 IErMin= 1 ErrMin= 8.75D-04 ErrMax= 8.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-04 BMatP= 8.16D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 19.026 Goal= None Shift= 0.000 RMSDP=8.61D-05 MaxDP=9.70D-03 OVMax= 1.11D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 8.61D-05 CP: 1.00D+00 E= -2856.96221459973 Delta-E= 0.000018299821 Rises=F Damp=F DIIS: error= 1.32D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96223289955 IErMin= 1 ErrMin= 8.75D-04 ErrMax= 1.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 8.16D-04 IDIUse=3 WtCom= 2.16D-01 WtEn= 7.84D-01 Coeff-Com: 0.558D+00 0.442D+00 Coeff-En: 0.507D+00 0.493D+00 Coeff: 0.518D+00 0.482D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.72D-05 MaxDP=1.03D-02 DE= 1.83D-05 OVMax= 1.11D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 4.08D-05 CP: 1.00D+00 7.24D-01 E= -2856.96283789113 Delta-E= -0.000623291398 Rises=F Damp=F DIIS: error= 6.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96283789113 IErMin= 3 ErrMin= 6.80D-04 ErrMax= 6.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-04 BMatP= 8.16D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.80D-03 Coeff-Com: 0.581D-01 0.348D+00 0.594D+00 Coeff-En: 0.000D+00 0.281D+00 0.719D+00 Coeff: 0.577D-01 0.347D+00 0.595D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=4.15D-03 DE=-6.23D-04 OVMax= 5.85D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 8.55D-06 CP: 1.00D+00 8.41D-01 6.32D-01 E= -2856.96308400437 Delta-E= -0.000246113241 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96308400437 IErMin= 4 ErrMin= 1.56D-04 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-05 BMatP= 3.53D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: -0.230D-02 0.188D+00 0.372D+00 0.442D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.230D-02 0.188D+00 0.372D+00 0.443D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.41D-06 MaxDP=1.05D-03 DE=-2.46D-04 OVMax= 1.47D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.42D-06 CP: 1.00D+00 8.37D-01 6.75D-01 4.76D-01 E= -2856.96310408494 Delta-E= -0.000020080568 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96310408494 IErMin= 5 ErrMin= 3.30D-05 ErrMax= 3.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-07 BMatP= 2.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-02 0.634D-01 0.130D+00 0.222D+00 0.590D+00 Coeff: -0.573D-02 0.634D-01 0.130D+00 0.222D+00 0.590D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=1.87D-04 DE=-2.01D-05 OVMax= 1.99D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96319322387 Delta-E= -0.000089138935 Rises=F Damp=F DIIS: error= 7.48D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96319322387 IErMin= 1 ErrMin= 7.48D-05 ErrMax= 7.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-06 BMatP= 7.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=1.87D-04 DE=-8.91D-05 OVMax= 2.65D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -2856.96319967032 Delta-E= -0.000006446448 Rises=F Damp=F DIIS: error= 9.76D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96319967032 IErMin= 2 ErrMin= 9.76D-06 ErrMax= 9.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-07 BMatP= 7.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-01 0.963D+00 Coeff: 0.368D-01 0.963D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=1.18D-04 DE=-6.45D-06 OVMax= 2.88D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.55D-06 CP: 1.00D+00 1.01D+00 E= -2856.96319931043 Delta-E= 0.000000359893 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96319967032 IErMin= 2 ErrMin= 9.76D-06 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-07 BMatP= 2.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.722D-02 0.637D+00 0.371D+00 Coeff: -0.722D-02 0.637D+00 0.371D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=9.73D-07 MaxDP=9.79D-05 DE= 3.60D-07 OVMax= 1.99D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.83D-07 CP: 1.00D+00 1.01D+00 4.02D-01 E= -2856.96319986424 Delta-E= -0.000000553806 Rises=F Damp=F DIIS: error= 3.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96319986424 IErMin= 4 ErrMin= 3.56D-06 ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 2.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-02 0.352D+00 0.222D+00 0.432D+00 Coeff: -0.552D-02 0.352D+00 0.222D+00 0.432D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=1.76D-05 DE=-5.54D-07 OVMax= 2.70D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.98D-08 CP: 1.00D+00 1.01D+00 4.07D-01 6.11D-01 E= -2856.96319987582 Delta-E= -0.000000011583 Rises=F Damp=F DIIS: error= 8.12D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96319987582 IErMin= 5 ErrMin= 8.12D-07 ErrMax= 8.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-10 BMatP= 1.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-02 0.119D+00 0.771D-01 0.218D+00 0.589D+00 Coeff: -0.207D-02 0.119D+00 0.771D-01 0.218D+00 0.589D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.60D-08 MaxDP=4.36D-06 DE=-1.16D-08 OVMax= 4.96D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.11D-08 CP: 1.00D+00 1.01D+00 4.05D-01 6.44D-01 8.46D-01 E= -2856.96319987632 Delta-E= -0.000000000498 Rises=F Damp=F DIIS: error= 3.05D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96319987632 IErMin= 6 ErrMin= 3.05D-07 ErrMax= 3.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 6.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-03 0.553D-02 0.478D-02 0.493D-01 0.358D+00 0.583D+00 Coeff: -0.217D-03 0.553D-02 0.478D-02 0.493D-01 0.358D+00 0.583D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=1.71D-06 DE=-4.98D-10 OVMax= 1.61D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.01D-09 CP: 1.00D+00 1.01D+00 4.07D-01 6.52D-01 8.95D-01 CP: 7.15D-01 E= -2856.96319987658 Delta-E= -0.000000000262 Rises=F Damp=F DIIS: error= 6.18D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96319987658 IErMin= 7 ErrMin= 6.18D-08 ErrMax= 6.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 1.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-04-0.472D-02-0.241D-02 0.124D-01 0.157D+00 0.317D+00 Coeff-Com: 0.521D+00 Coeff: 0.116D-04-0.472D-02-0.241D-02 0.124D-01 0.157D+00 0.317D+00 Coeff: 0.521D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.75D-09 MaxDP=5.32D-07 DE=-2.62D-10 OVMax= 8.29D-07 SCF Done: E(RB3LYP) = -2856.96319988 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0086 KE= 2.832523509524D+03 PE=-2.240064490244D+04 EE= 8.856502288607D+03 Leave Link 502 at Thu Mar 27 12:02:43 2014, MaxMem= 1048576000 cpu: 3062.7 (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 Thu Mar 27 12:02:44 2014, MaxMem= 1048576000 cpu: 6.2 (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 Thu Mar 27 12:02:44 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 Thu Mar 27 12:04:44 2014, MaxMem= 1048576000 cpu: 954.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.04303850D-01 2.63568457D-01-1.12477193D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000948630 0.001370763 -0.005181584 2 6 -0.002918405 -0.001183054 -0.000289496 3 6 -0.000124532 -0.000436962 0.000314985 4 6 0.000629264 -0.000095591 0.000445047 5 6 0.001404931 0.000087530 0.001562355 6 1 0.000070043 -0.000077398 0.000004945 7 1 0.000014363 -0.000344173 -0.000385324 8 1 -0.000387802 -0.000196805 -0.000116293 9 1 -0.000477057 0.000257409 0.000395564 10 8 0.002206617 -0.000347516 0.001004167 11 8 0.000582038 0.002004234 0.000141110 12 8 0.000192607 0.000124090 0.000571609 13 1 -0.000186121 -0.000071468 -0.000268364 14 8 -0.000188552 0.000432138 0.000059595 15 1 -0.000043675 -0.000009836 -0.000093485 16 6 0.003516178 0.004854854 0.006004544 17 8 -0.001214485 -0.001832017 -0.003919364 18 8 -0.000545023 -0.004659182 -0.000251047 19 6 0.000503063 0.001030174 0.000934747 20 1 -0.000038098 -0.000088282 -0.000166431 21 1 -0.000104556 -0.000062888 0.000231510 22 1 0.000023200 -0.000221683 -0.000044725 23 6 -0.000753103 -0.000014647 0.000408354 24 6 -0.001950842 0.000250712 -0.001593918 25 6 -0.000382950 0.000743975 0.000784056 26 6 0.000740138 -0.000586835 -0.003004082 27 6 -0.000293366 -0.001607737 -0.000429104 28 1 -0.000064684 -0.000688367 -0.000062543 29 1 0.000184704 0.000127979 0.000000361 30 1 0.000138964 0.000224669 0.000982498 31 1 0.000225785 0.000323510 -0.000071823 32 1 -0.000277828 0.000130001 0.000268217 33 8 0.000479749 -0.000192347 0.001149579 34 8 -0.000741147 -0.002628249 -0.000590560 35 8 -0.001952253 -0.000355765 -0.000349071 36 1 0.000565804 -0.000156354 0.000416847 37 8 -0.003871713 0.003258156 0.002684408 38 1 0.002555926 -0.001990005 -0.000637916 39 6 0.002163898 0.002818285 -0.005441396 40 8 -0.000451937 -0.001735387 0.002334095 41 8 0.000111702 -0.000647421 0.002371499 42 6 0.000548241 0.000734902 0.001081435 43 6 -0.000780430 0.000691735 0.000368598 44 6 0.000069641 -0.000947380 0.001163812 45 6 -0.000566072 0.000834132 0.000436700 46 6 0.000927525 0.000189043 -0.000417114 47 1 -0.000133650 0.000051212 -0.000117671 48 1 -0.000217635 -0.000024866 -0.000001900 49 1 0.000694050 0.000007016 -0.000448996 50 1 -0.000102964 -0.000602404 0.000162032 51 1 -0.000150254 0.000419479 -0.000090112 52 8 -0.000477701 0.000380277 -0.002154566 53 8 -0.000419007 0.000832147 -0.000282868 54 8 0.000089912 0.000106297 -0.000721741 55 1 -0.000238765 -0.000030026 0.000225343 56 8 0.002037744 0.000704182 0.001088634 57 1 -0.000490994 -0.000354872 -0.000328551 58 6 -0.001445091 -0.000568027 -0.000423084 59 8 0.000345783 -0.000155027 0.000234990 60 8 0.000155247 0.000427746 0.000261408 61 6 0.000083312 0.000100704 -0.000005724 62 1 -0.000092198 -0.000025311 -0.000048146 63 1 0.000039230 0.000017914 0.000055875 64 1 0.000014080 -0.000067686 0.000040779 65 6 0.003158337 0.000198289 -0.001094782 66 6 0.000032076 0.000989902 0.000425111 67 6 -0.000032166 -0.000478027 0.000411054 68 6 0.000103693 0.000203977 -0.000844615 69 6 0.000009551 -0.000482409 0.001262872 70 1 0.000432854 -0.000232442 -0.000465496 71 1 0.000138228 0.000158208 -0.000094112 72 1 0.000038301 0.000257247 -0.000131645 73 1 -0.000356619 -0.000139177 -0.000305018 74 1 0.000219145 -0.000159688 0.000046727 75 8 -0.001059156 -0.000578863 0.000599744 76 8 -0.000300479 -0.000573964 -0.000024016 77 1 0.000522939 0.000193286 -0.000054465 78 8 -0.000485214 0.000095230 -0.000768680 79 1 0.000199170 0.000115460 0.000758939 80 8 0.000357830 -0.000993480 0.000485059 81 1 0.000271572 0.000091802 0.000345187 82 6 -0.004601597 -0.000004020 -0.001362473 83 8 0.000896456 0.000299151 0.000380438 84 8 0.002152077 -0.000085882 0.001207528 85 1 0.000118692 0.000882120 -0.001119521 86 6 -0.000054748 -0.000486734 0.000208635 87 1 0.000014283 -0.000006555 -0.000039162 88 1 -0.000054863 0.000109924 0.000012943 89 1 -0.000002585 0.000096952 -0.000092947 ------------------------------------------------------------------- Cartesian Forces: Max 0.006004544 RMS 0.001209955 Leave Link 716 at Thu Mar 27 12:04:44 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 0.005445029 RMS 0.000883625 Search for a local minimum. Step number 17 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .88362D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 17 ITU= 0 -1 1 1 0 1 0 0 1 0 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00254 0.00325 0.00347 0.00447 Eigenvalues --- 0.00525 0.00559 0.00580 0.00618 0.00677 Eigenvalues --- 0.00713 0.00770 0.01042 0.01078 0.01110 Eigenvalues --- 0.01152 0.01261 0.01280 0.01299 0.01326 Eigenvalues --- 0.01365 0.01375 0.01415 0.01454 0.01468 Eigenvalues --- 0.01524 0.01555 0.01560 0.01565 0.01586 Eigenvalues --- 0.01596 0.01693 0.01756 0.01928 0.02023 Eigenvalues --- 0.02148 0.02195 0.02220 0.02368 0.02529 Eigenvalues --- 0.02707 0.03008 0.03067 0.03223 0.03307 Eigenvalues --- 0.03434 0.03686 0.03775 0.03824 0.04029 Eigenvalues --- 0.04156 0.04251 0.04375 0.04559 0.04580 Eigenvalues --- 0.04652 0.04784 0.04820 0.04841 0.04919 Eigenvalues --- 0.04963 0.05006 0.05040 0.05178 0.05197 Eigenvalues --- 0.05247 0.05278 0.05328 0.05397 0.05652 Eigenvalues --- 0.05707 0.05765 0.05888 0.05950 0.05992 Eigenvalues --- 0.06269 0.06445 0.06564 0.06685 0.06826 Eigenvalues --- 0.06867 0.06878 0.06914 0.06977 0.07068 Eigenvalues --- 0.07264 0.07274 0.07298 0.07702 0.07712 Eigenvalues --- 0.07847 0.07976 0.08707 0.09185 0.09345 Eigenvalues --- 0.09618 0.09629 0.10208 0.10226 0.10257 Eigenvalues --- 0.10431 0.10658 0.10709 0.10717 0.10814 Eigenvalues --- 0.11293 0.11406 0.12191 0.12494 0.13003 Eigenvalues --- 0.14011 0.15471 0.15650 0.15744 0.15847 Eigenvalues --- 0.15952 0.15959 0.15978 0.15991 0.15993 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16016 0.16026 Eigenvalues --- 0.16036 0.16107 0.16109 0.16293 0.16489 Eigenvalues --- 0.17076 0.17310 0.17920 0.18264 0.18621 Eigenvalues --- 0.18835 0.18992 0.19306 0.19739 0.19955 Eigenvalues --- 0.20101 0.20376 0.20633 0.20774 0.20838 Eigenvalues --- 0.21789 0.22456 0.23319 0.23582 0.24272 Eigenvalues --- 0.24739 0.24910 0.24956 0.24982 0.24997 Eigenvalues --- 0.25015 0.25068 0.25097 0.25550 0.25837 Eigenvalues --- 0.25970 0.26323 0.26459 0.26820 0.26931 Eigenvalues --- 0.27440 0.27593 0.27735 0.27768 0.27922 Eigenvalues --- 0.27960 0.28116 0.28194 0.29791 0.30150 Eigenvalues --- 0.30408 0.30420 0.30447 0.30472 0.30528 Eigenvalues --- 0.30574 0.30625 0.30662 0.30722 0.30781 Eigenvalues --- 0.30865 0.30910 0.30928 0.30992 0.31047 Eigenvalues --- 0.31084 0.31229 0.31298 0.31473 0.31622 Eigenvalues --- 0.31742 0.31769 0.31835 0.31921 0.31923 Eigenvalues --- 0.31930 0.31951 0.32016 0.32351 0.32814 Eigenvalues --- 0.33531 0.34090 0.35139 0.36475 0.37099 Eigenvalues --- 0.38044 0.38530 0.38993 0.39594 0.40635 Eigenvalues --- 0.40937 0.40962 0.41122 0.41140 0.41367 Eigenvalues --- 0.41776 0.42121 0.42484 0.42759 0.42774 Eigenvalues --- 0.43049 0.43607 0.43729 0.43810 0.43867 Eigenvalues --- 0.44176 0.44483 0.44782 0.45955 0.47432 Eigenvalues --- 0.50598 0.50823 0.51991 0.52347 0.52660 Eigenvalues --- 0.53191 0.53478 0.53516 0.53759 0.53800 Eigenvalues --- 0.53867 0.53957 0.54094 0.54128 0.54597 Eigenvalues --- 0.55220 0.56193 0.87582 0.89851 0.90291 Eigenvalues --- 0.90932 RFO step: Lambda=-3.10387415D-03 EMin= 1.70104543D-03 Quartic linear search produced a step of -0.03672. Iteration 1 RMS(Cart)= 0.12912325 RMS(Int)= 0.00224581 Iteration 2 RMS(Cart)= 0.00637141 RMS(Int)= 0.00006570 Iteration 3 RMS(Cart)= 0.00001717 RMS(Int)= 0.00006524 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006524 ITry= 1 IFail=0 DXMaxC= 6.85D-01 DCOld= 1.00D+10 DXMaxT= 8.23D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52422 -0.00141 0.00004 -0.00262 -0.00260 2.52161 R2 2.60989 0.00060 0.00004 0.00027 0.00030 2.61019 R3 2.83538 0.00215 0.00002 0.00589 0.00591 2.84129 R4 2.89117 -0.00072 -0.00004 -0.00104 -0.00108 2.89009 R5 2.06199 0.00047 -0.00005 0.00420 0.00414 2.06613 R6 2.68822 0.00224 0.00006 0.00349 0.00356 2.69178 R7 2.68959 0.00068 -0.00010 0.00444 0.00434 2.69394 R8 2.90253 0.00062 -0.00001 0.00180 0.00181 2.90433 R9 2.06927 0.00002 -0.00005 0.00396 0.00391 2.07317 R10 2.68132 0.00002 -0.00002 0.00038 0.00037 2.68169 R11 2.83326 0.00098 0.00001 0.00001 0.00002 2.83328 R12 2.08613 0.00019 -0.00002 0.00271 0.00269 2.08882 R13 2.68441 0.00018 -0.00002 0.00091 0.00089 2.68530 R14 2.04962 0.00008 -0.00003 0.00236 0.00232 2.05194 R15 2.71083 0.00035 -0.00003 0.00353 0.00350 2.71434 R16 1.83678 0.00017 0.00000 -0.00005 -0.00004 1.83674 R17 1.83741 0.00002 0.00001 -0.00049 -0.00048 1.83694 R18 2.53335 -0.00229 0.00013 -0.00737 -0.00724 2.52610 R19 2.29508 0.00415 -0.00011 0.00777 0.00766 2.30275 R20 2.71982 0.00099 0.00000 0.00054 0.00054 2.72036 R21 2.06422 -0.00016 -0.00004 0.00202 0.00198 2.06620 R22 2.06112 -0.00005 -0.00004 0.00307 0.00303 2.06415 R23 2.06576 -0.00013 -0.00003 0.00220 0.00217 2.06794 R24 2.90934 -0.00057 -0.00004 0.00442 0.00439 2.91373 R25 2.07719 0.00045 -0.00004 0.00433 0.00429 2.08148 R26 2.71483 0.00003 -0.00005 -0.00097 -0.00101 2.71382 R27 2.91003 0.00055 0.00004 -0.00228 -0.00224 2.90779 R28 2.89195 -0.00072 -0.00008 0.00230 0.00222 2.89417 R29 2.06645 -0.00023 -0.00004 0.00341 0.00337 2.06982 R30 2.70605 0.00011 0.00009 -0.00244 -0.00236 2.70369 R31 2.65535 -0.00109 -0.00011 0.00035 0.00025 2.65560 R32 2.94367 0.00187 -0.00006 0.00601 0.00594 2.94960 R33 2.06387 -0.00005 -0.00006 0.00388 0.00382 2.06769 R34 2.68601 0.00110 -0.00002 0.00240 0.00237 2.68839 R35 2.98339 0.00020 -0.00002 -0.00628 -0.00631 2.97709 R36 2.07588 0.00038 -0.00002 0.00338 0.00336 2.07924 R37 2.66357 -0.00249 0.00002 -0.00517 -0.00514 2.65843 R38 2.06309 0.00005 -0.00003 0.00333 0.00330 2.06639 R39 2.72520 -0.00125 -0.00006 0.00016 0.00010 2.72530 R40 1.83589 0.00014 -0.00001 0.00020 0.00019 1.83608 R41 1.84044 0.00295 -0.00010 0.00874 0.00864 1.84908 R42 2.51628 -0.00046 0.00004 -0.00321 -0.00317 2.51311 R43 2.28829 0.00119 -0.00003 0.00301 0.00298 2.29127 R44 1.86112 0.00018 0.00002 -0.00118 -0.00116 1.85996 R45 2.91389 0.00088 -0.00006 0.00142 0.00137 2.91526 R46 2.07531 -0.00002 -0.00006 0.00352 0.00346 2.07877 R47 2.69055 0.00068 0.00004 0.00296 0.00299 2.69354 R48 2.88453 -0.00059 0.00001 -0.00267 -0.00266 2.88187 R49 2.91708 0.00082 0.00003 0.00202 0.00205 2.91913 R50 2.06510 0.00006 -0.00004 0.00366 0.00362 2.06872 R51 2.69158 -0.00055 0.00008 -0.00303 -0.00295 2.68863 R52 2.65987 -0.00092 -0.00008 0.00061 0.00053 2.66040 R53 2.88752 0.00065 0.00004 0.00309 0.00312 2.89064 R54 2.07746 0.00009 -0.00003 0.00262 0.00259 2.08005 R55 2.68187 -0.00044 0.00001 -0.00243 -0.00242 2.67944 R56 2.95357 -0.00163 0.00001 -0.00027 -0.00024 2.95332 R57 2.07073 0.00004 -0.00007 0.00306 0.00300 2.07372 R58 2.68091 -0.00032 0.00003 -0.00192 -0.00189 2.67902 R59 2.05469 0.00030 -0.00004 0.00381 0.00377 2.05847 R60 2.72580 -0.00226 -0.00003 -0.00355 -0.00357 2.72223 R61 1.83969 0.00024 0.00000 0.00103 0.00103 1.84072 R62 1.84026 -0.00059 0.00000 -0.00187 -0.00187 1.83839 R63 2.52660 -0.00040 0.00001 0.00010 0.00011 2.52671 R64 2.29401 0.00035 -0.00003 0.00248 0.00245 2.29647 R65 2.72766 0.00005 0.00001 -0.00090 -0.00089 2.72677 R66 2.05826 0.00006 -0.00005 0.00359 0.00355 2.06181 R67 2.06394 0.00005 -0.00004 0.00312 0.00308 2.06702 R68 2.06412 0.00001 -0.00004 0.00273 0.00269 2.06681 R69 2.95034 -0.00116 -0.00002 -0.00334 -0.00336 2.94697 R70 2.06826 0.00008 -0.00006 0.00402 0.00397 2.07222 R71 2.66042 0.00074 0.00002 0.00239 0.00240 2.66283 R72 2.90028 0.00013 -0.00003 0.00276 0.00272 2.90300 R73 2.94138 -0.00003 -0.00002 -0.00193 -0.00195 2.93944 R74 2.06448 0.00023 -0.00006 0.00471 0.00465 2.06914 R75 2.73307 0.00048 0.00003 -0.00085 -0.00082 2.73225 R76 2.60058 -0.00037 -0.00001 0.00064 0.00063 2.60121 R77 2.89896 0.00049 -0.00002 0.00405 0.00404 2.90300 R78 2.07644 0.00005 -0.00004 0.00332 0.00328 2.07973 R79 2.69192 0.00027 0.00000 0.00066 0.00066 2.69258 R80 2.89165 -0.00040 0.00001 0.00022 0.00023 2.89188 R81 2.07144 0.00013 -0.00006 0.00480 0.00474 2.07617 R82 2.67593 -0.00028 0.00000 -0.00187 -0.00187 2.67406 R83 2.07058 0.00029 -0.00002 0.00331 0.00329 2.07387 R84 1.84224 0.00017 -0.00001 0.00103 0.00102 1.84325 R85 1.83785 -0.00043 0.00000 -0.00150 -0.00150 1.83635 R86 1.84924 0.00031 0.00001 -0.00016 -0.00016 1.84908 R87 2.55129 -0.00035 -0.00005 0.00077 0.00072 2.55202 R88 2.28402 0.00115 0.00000 0.00295 0.00295 2.28697 R89 2.71974 0.00028 0.00002 0.00047 0.00049 2.72023 R90 2.06696 -0.00001 -0.00004 0.00269 0.00265 2.06961 R91 2.06475 0.00002 -0.00004 0.00287 0.00283 2.06758 R92 2.05973 0.00003 -0.00005 0.00354 0.00349 2.06322 A1 2.18096 -0.00051 -0.00006 0.00146 0.00137 2.18233 A2 2.15573 0.00323 -0.00021 0.01591 0.01572 2.17146 A3 1.93914 -0.00262 0.00035 -0.01754 -0.01717 1.92196 A4 1.97435 0.00098 0.00007 -0.00564 -0.00562 1.96874 A5 1.93926 -0.00213 0.00010 -0.00780 -0.00778 1.93148 A6 1.85151 -0.00190 -0.00013 0.00278 0.00263 1.85414 A7 1.82575 -0.00042 0.00000 -0.00614 -0.00621 1.81954 A8 1.93688 -0.00175 -0.00003 -0.00456 -0.00458 1.93230 A9 1.93827 0.00545 0.00000 0.02201 0.02202 1.96029 A10 1.92946 0.00054 -0.00012 0.00521 0.00511 1.93457 A11 1.88650 0.00069 0.00005 -0.00249 -0.00246 1.88404 A12 1.95955 -0.00137 0.00001 -0.00136 -0.00136 1.95819 A13 1.88955 -0.00116 -0.00004 0.00090 0.00085 1.89040 A14 1.94077 0.00116 0.00008 -0.00137 -0.00130 1.93947 A15 1.85437 0.00010 0.00003 -0.00114 -0.00110 1.85326 A16 1.93116 -0.00016 -0.00015 0.00319 0.00303 1.93419 A17 1.88093 0.00038 0.00003 0.00363 0.00367 1.88461 A18 1.93678 -0.00018 -0.00002 -0.00220 -0.00223 1.93455 A19 1.87541 0.00058 0.00015 -0.00467 -0.00452 1.87089 A20 1.91406 -0.00041 -0.00003 0.00232 0.00231 1.91637 A21 1.92431 -0.00018 0.00002 -0.00237 -0.00235 1.92196 A22 2.11831 -0.00006 0.00002 -0.00344 -0.00348 2.11482 A23 2.09032 0.00012 -0.00007 0.00454 0.00447 2.09479 A24 2.07123 -0.00001 0.00010 -0.00206 -0.00196 2.06927 A25 2.01960 0.00143 0.00025 0.00067 0.00090 2.02050 A26 2.05120 0.00193 -0.00019 0.01496 0.01477 2.06597 A27 1.86127 0.00008 0.00002 -0.00053 -0.00051 1.86076 A28 1.84787 0.00007 -0.00002 0.00106 0.00103 1.84891 A29 2.07559 0.00147 -0.00014 0.01582 0.01527 2.09086 A30 2.10574 0.00173 0.00006 0.00419 0.00384 2.10958 A31 2.09961 -0.00316 0.00010 -0.01671 -0.01702 2.08259 A32 2.10900 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3.08002 0.00039 -0.00068 0.00894 0.00827 3.08829 D159 0.83444 0.00012 -0.00018 0.02244 0.02228 0.85672 D160 2.94398 -0.00020 -0.00001 0.01686 0.01684 2.96082 D161 -1.26549 0.00015 -0.00020 0.02674 0.02654 -1.23895 D162 -2.52571 -0.00037 0.00120 -0.01918 -0.01799 -2.54369 D163 -0.43942 -0.00020 0.00087 -0.01486 -0.01398 -0.45340 D164 1.64216 -0.00003 0.00116 -0.02261 -0.02144 1.62072 D165 1.66436 -0.00051 0.00129 -0.02575 -0.02445 1.63991 D166 -2.53254 -0.00034 0.00097 -0.02142 -0.02044 -2.55299 D167 -0.45096 -0.00017 0.00126 -0.02918 -0.02790 -0.47886 D168 -0.47025 0.00047 0.00149 -0.01467 -0.01318 -0.48343 D169 1.61604 0.00063 0.00116 -0.01034 -0.00917 1.60686 D170 -2.58557 0.00081 0.00146 -0.01809 -0.01663 -2.60220 D171 2.49201 -0.00024 -0.00238 0.01053 0.00813 2.50015 D172 0.39198 -0.00026 -0.00256 0.00668 0.00414 0.39612 D173 -1.71792 0.00044 -0.00250 0.01498 0.01247 -1.70544 D174 2.74813 -0.00022 0.00052 -0.03052 -0.02996 2.71817 D175 -1.48819 0.00018 0.00056 -0.02611 -0.02556 -1.51375 D176 0.66318 -0.00028 0.00059 -0.03178 -0.03121 0.63198 D177 3.08252 0.00010 -0.00003 0.00483 0.00480 3.08732 D178 0.00939 0.00003 0.00005 0.00174 0.00180 0.01119 D179 -3.12973 0.00001 0.00002 0.00097 0.00099 -3.12875 D180 -1.04098 0.00003 0.00004 0.00061 0.00065 -1.04033 D181 1.06823 -0.00001 0.00005 -0.00040 -0.00035 1.06788 D182 -2.55105 -0.00048 0.00010 -0.00974 -0.00963 -2.56067 D183 1.61942 0.00058 0.00001 -0.00586 -0.00586 1.61356 D184 -0.48727 0.00000 0.00002 -0.00322 -0.00320 -0.49047 D185 1.69746 -0.00072 0.00002 -0.00605 -0.00601 1.69145 D186 -0.41525 0.00033 -0.00007 -0.00217 -0.00224 -0.41749 D187 -2.52195 -0.00025 -0.00006 0.00047 0.00042 -2.52153 D188 -0.50959 -0.00019 0.00010 -0.00556 -0.00546 -0.51505 D189 -2.62231 0.00086 0.00000 -0.00168 -0.00169 -2.62400 D190 1.55418 0.00028 0.00001 0.00097 0.00097 1.55515 D191 -0.70715 -0.00032 0.00016 -0.00070 -0.00053 -0.70768 D192 -2.76905 -0.00008 0.00014 0.00391 0.00406 -2.76500 D193 1.46268 0.00032 0.00003 0.01140 0.01141 1.47409 D194 -1.30290 0.00034 -0.00022 -0.06698 -0.06724 -1.37014 D195 1.84179 -0.00101 -0.00045 -0.03887 -0.03932 1.80247 D196 0.74308 0.00037 -0.00028 -0.06388 -0.06419 0.67889 D197 -2.39541 -0.00098 -0.00051 -0.03578 -0.03627 -2.43168 D198 2.77129 0.00020 -0.00017 -0.07165 -0.07182 2.69948 D199 -0.36719 -0.00116 -0.00040 -0.04355 -0.04390 -0.41109 D200 1.74285 -0.00006 -0.00021 -0.00358 -0.00379 1.73905 D201 -0.35762 -0.00005 -0.00023 -0.00394 -0.00416 -0.36178 D202 -2.43898 0.00005 -0.00026 0.00033 0.00007 -2.43890 D203 -0.33867 0.00014 -0.00018 -0.00346 -0.00364 -0.34231 D204 -2.43914 0.00015 -0.00019 -0.00382 -0.00401 -2.44315 D205 1.76269 0.00025 -0.00022 0.00045 0.00023 1.76292 D206 -2.43433 -0.00012 -0.00022 -0.00202 -0.00225 -2.43658 D207 1.74839 -0.00011 -0.00024 -0.00238 -0.00262 1.74578 D208 -0.33297 -0.00001 -0.00027 0.00189 0.00162 -0.33135 D209 1.12456 -0.00014 -0.00004 0.00339 0.00334 1.12791 D210 -0.98701 0.00001 0.00000 0.00448 0.00447 -0.98254 D211 -3.02429 -0.00001 -0.00002 0.00455 0.00452 -3.01978 D212 0.60777 -0.00017 -0.00050 0.01457 0.01407 0.62183 D213 2.74501 -0.00029 -0.00052 0.01440 0.01388 2.75889 D214 -1.49743 -0.00038 -0.00051 0.01345 0.01294 -1.48449 D215 -0.72585 0.00001 0.00026 0.00123 0.00149 -0.72437 D216 1.27639 0.00008 0.00022 0.00741 0.00764 1.28403 D217 -3.00813 0.00046 0.00024 0.00954 0.00978 -2.99835 D218 1.36679 -0.00006 0.00031 0.00027 0.00057 1.36736 D219 -2.91415 0.00001 0.00027 0.00645 0.00672 -2.90743 D220 -0.91549 0.00039 0.00028 0.00858 0.00886 -0.90663 D221 -2.81949 0.00005 0.00027 0.00298 0.00325 -2.81623 D222 -0.81724 0.00012 0.00024 0.00916 0.00940 -0.80784 D223 1.18142 0.00050 0.00025 0.01129 0.01154 1.19297 D224 -2.72998 -0.00042 -0.00075 -0.01909 -0.01983 -2.74982 D225 -0.61282 -0.00038 -0.00072 -0.01848 -0.01921 -0.63203 D226 1.48212 -0.00026 -0.00078 -0.01458 -0.01536 1.46675 D227 -0.92739 -0.00067 -0.00010 -0.00817 -0.00826 -0.93565 D228 1.12199 -0.00008 -0.00014 0.00164 0.00149 1.12348 D229 -3.05765 -0.00004 -0.00014 -0.00394 -0.00409 -3.06174 D230 -2.93653 -0.00060 -0.00004 -0.01342 -0.01345 -2.94998 D231 -0.88715 -0.00002 -0.00008 -0.00361 -0.00370 -0.89085 D232 1.21639 0.00002 -0.00008 -0.00919 -0.00928 1.20712 D233 1.31312 -0.00099 -0.00004 -0.01577 -0.01579 1.29732 D234 -2.92069 -0.00041 -0.00008 -0.00596 -0.00604 -2.92673 D235 -0.81715 -0.00037 -0.00008 -0.01154 -0.01162 -0.82877 D236 1.16018 -0.00041 -0.00027 0.00824 0.00797 1.16815 D237 -1.06650 0.00009 -0.00036 0.01801 0.01766 -1.04884 D238 -3.10841 -0.00024 -0.00032 0.01270 0.01238 -3.09603 D239 3.09457 -0.00044 -0.00012 0.02558 0.02538 3.11995 D240 -0.05006 0.00089 0.00011 -0.00192 -0.00174 -0.05180 D241 -1.05865 -0.00005 -0.00002 -0.00347 -0.00349 -1.06214 D242 1.04683 0.00000 -0.00003 -0.00294 -0.00297 1.04386 D243 3.13696 -0.00005 -0.00003 -0.00322 -0.00325 3.13371 Item Value Threshold Converged? Maximum Force 0.005445 0.000450 NO RMS Force 0.000884 0.000300 NO Maximum Displacement 0.684884 0.001800 NO RMS Displacement 0.129277 0.001200 NO Predicted change in Energy=-1.838345D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 12:04:45 2014, MaxMem= 1048576000 cpu: 4.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.056812 -0.569823 -0.237284 2 6 0 5.469678 0.917587 0.719799 3 6 0 5.753669 1.871258 -0.441595 4 6 0 6.013986 1.090206 -1.739391 5 6 0 6.874720 -0.108875 -1.476211 6 1 0 6.657238 2.443065 -0.196285 7 1 0 5.042849 0.719227 -2.114991 8 1 0 7.275448 -0.656397 -2.323966 9 1 0 5.377681 1.433862 1.679178 10 8 0 6.557496 0.017619 0.908778 11 8 0 4.258073 0.241237 0.392976 12 8 0 4.717707 2.824974 -0.617739 13 1 0 3.881621 2.329355 -0.622787 14 8 0 6.630207 1.920451 -2.714172 15 1 0 6.046291 2.690876 -2.816144 16 6 0 7.684335 -1.895778 0.092417 17 8 0 8.794535 -1.938786 0.835737 18 8 0 7.183194 -2.937656 -0.292600 19 6 0 9.483216 -0.727826 1.198522 20 1 0 9.060197 -0.326145 2.123291 21 1 0 10.525330 -1.017689 1.350488 22 1 0 9.414150 0.017360 0.400130 23 6 0 2.664675 -0.505262 2.097032 24 6 0 1.447015 -0.648538 -0.005450 25 6 0 1.973647 -2.081437 -0.128071 26 6 0 3.481271 -2.095886 0.275853 27 6 0 3.862323 -0.878700 1.200605 28 1 0 2.528523 -1.311008 2.835596 29 1 0 1.910772 -2.432979 -1.162328 30 1 0 3.616567 -3.009436 0.873978 31 1 0 4.694986 -1.158664 1.851758 32 1 0 2.118450 0.030527 -0.541855 33 8 0 1.422121 -0.350913 1.393760 34 8 0 0.176356 -0.354225 -0.528542 35 8 0 1.213775 -2.985737 0.664850 36 1 0 1.023835 -2.538845 1.506418 37 8 0 4.225031 -2.139266 -0.917447 38 1 0 5.100433 -2.555011 -0.782259 39 6 0 2.915682 0.786200 2.895049 40 8 0 1.968174 1.715713 2.812524 41 8 0 3.911605 0.920844 3.573383 42 6 0 -2.039660 0.325375 0.203467 43 6 0 -3.673736 -0.677792 -1.225361 44 6 0 -3.147325 -1.999754 -0.624092 45 6 0 -1.619551 -2.017561 -0.697950 46 6 0 -1.020082 -0.829457 0.121490 47 1 0 -2.706541 0.098885 1.048483 48 1 0 -3.545097 -2.820797 -1.239921 49 1 0 -1.235488 -2.953526 -0.272889 50 1 0 -0.793694 -1.144665 1.139308 51 1 0 -3.753623 -0.752275 -2.314619 52 8 0 -2.799123 0.421306 -0.998890 53 8 0 -4.934301 -0.451471 -0.640797 54 8 0 -3.520241 -2.156452 0.734886 55 1 0 -4.476100 -1.978139 0.792765 56 8 0 -1.289830 -1.931127 -2.074040 57 1 0 -0.490510 -1.379169 -2.127295 58 6 0 -1.400776 1.671829 0.526840 59 8 0 -1.882918 2.667232 -0.224482 60 8 0 -0.593512 1.826803 1.421889 61 6 0 -1.376091 3.985310 0.071972 62 1 0 -1.889332 4.649792 -0.624778 63 1 0 -1.602750 4.252177 1.108237 64 1 0 -0.293871 4.017024 -0.082920 65 6 0 -7.324745 -0.110578 -0.857948 66 6 0 -6.872966 1.276938 1.061152 67 6 0 -5.796462 2.126006 0.326475 68 6 0 -5.775093 1.804406 -1.175535 69 6 0 -5.914837 0.295169 -1.386607 70 1 0 -8.026930 -0.071783 -1.699319 71 1 0 -4.812273 1.900351 0.764251 72 1 0 -6.672100 2.263147 -1.613713 73 1 0 -5.820101 0.040150 -2.449797 74 1 0 -6.417705 0.414339 1.558702 75 8 0 -7.835918 0.787384 0.100148 76 8 0 -7.548382 2.007868 2.012106 77 1 0 -7.637626 2.911746 1.656493 78 8 0 -6.099744 3.504742 0.519635 79 1 0 -5.667626 3.985370 -0.206022 80 8 0 -4.683643 2.424597 -1.828581 81 1 0 -3.857594 2.016288 -1.499377 82 6 0 -7.290072 -1.557879 -0.344104 83 8 0 -7.341772 -2.415813 -1.385758 84 8 0 -7.256501 -1.904418 0.814947 85 1 0 1.243352 1.418004 2.216920 86 6 0 -7.288402 -3.812932 -1.043234 87 1 0 -6.349674 -4.043538 -0.528398 88 1 0 -8.127299 -4.078836 -0.393126 89 1 0 -7.349099 -4.349719 -1.992033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1307370 0.0236880 0.0222276 Leave Link 202 at Thu Mar 27 12:04:45 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7819.4787663035 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 12:04:45 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= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 745 745 745 745 745 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 12:04:50 2014, MaxMem= 1048576000 cpu: 43.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 12:04:51 2014, MaxMem= 1048576000 cpu: 2.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= 0.008212 -0.002796 0.013160 Rot= 1.000000 0.000177 0.000588 -0.000078 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= -2856.85814168700 Leave Link 401 at Thu Mar 27 12:05:02 2014, MaxMem= 1048576000 cpu: 92.2 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.91033421979 DIIS: error= 2.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.91033421979 IErMin= 1 ErrMin= 2.85D-03 ErrMax= 2.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-02 BMatP= 2.87D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.85D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.400 Goal= None Shift= 0.000 GapD= 1.400 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.58D-04 MaxDP=2.14D-02 OVMax= 2.99D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.57D-04 CP: 9.99D-01 E= -2856.96115687573 Delta-E= -0.050822655941 Rises=F Damp=F DIIS: error= 6.52D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96115687573 IErMin= 2 ErrMin= 6.52D-04 ErrMax= 6.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-03 BMatP= 2.87D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.52D-03 Coeff-Com: -0.205D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.203D-01 0.102D+01 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=1.37D-02 DE=-5.08D-02 OVMax= 2.21D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.02D-04 CP: 9.99D-01 1.04D+00 E= -2856.95940028388 Delta-E= 0.001756591848 Rises=F Damp=F DIIS: error= 1.51D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96115687573 IErMin= 2 ErrMin= 6.52D-04 ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-03 BMatP= 1.12D-03 IDIUse=3 WtCom= 2.05D-01 WtEn= 7.95D-01 Coeff-Com: -0.499D-01 0.693D+00 0.357D+00 Coeff-En: 0.000D+00 0.706D+00 0.294D+00 Coeff: -0.102D-01 0.703D+00 0.307D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=5.96D-05 MaxDP=9.40D-03 DE= 1.76D-03 OVMax= 1.46D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.98D-05 CP: 9.99D-01 1.07D+00 4.52D-01 E= -2856.96234855803 Delta-E= -0.002948274150 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96234855803 IErMin= 4 ErrMin= 1.00D-04 ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-05 BMatP= 1.12D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-01 0.230D+00 0.940D-01 0.697D+00 Coeff: -0.206D-01 0.230D+00 0.940D-01 0.697D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=8.38D-04 DE=-2.95D-03 OVMax= 1.58D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.54D-06 CP: 9.99D-01 1.08D+00 4.16D-01 8.73D-01 E= -2856.96236390798 Delta-E= -0.000015349948 Rises=F Damp=F DIIS: error= 9.82D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96236390798 IErMin= 5 ErrMin= 9.82D-05 ErrMax= 9.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 2.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.651D-02 0.556D-01 0.147D-01 0.435D+00 0.501D+00 Coeff: -0.651D-02 0.556D-01 0.147D-01 0.435D+00 0.501D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=5.19D-04 DE=-1.53D-05 OVMax= 7.47D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96236690821 Delta-E= -0.000003000230 Rises=F Damp=F DIIS: error= 6.40D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96236690821 IErMin= 1 ErrMin= 6.40D-05 ErrMax= 6.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-06 BMatP= 7.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=5.19D-04 DE=-3.00D-06 OVMax= 7.86D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.21D-05 CP: 1.00D+00 E= -2856.96237036917 Delta-E= -0.000003460958 Rises=F Damp=F DIIS: error= 5.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96237036917 IErMin= 2 ErrMin= 5.39D-05 ErrMax= 5.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-06 BMatP= 7.96D-06 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= 0.212 Goal= None Shift= 0.000 RMSDP=4.18D-06 MaxDP=5.14D-04 DE=-3.46D-06 OVMax= 1.03D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.16D-06 CP: 1.00D+00 9.82D-01 E= -2856.96237069394 Delta-E= -0.000000324779 Rises=F Damp=F DIIS: error= 6.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96237069394 IErMin= 2 ErrMin= 5.39D-05 ErrMax= 6.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-06 BMatP= 4.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.730D-02 0.487D+00 0.506D+00 Coeff: 0.730D-02 0.487D+00 0.506D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=3.14D-04 DE=-3.25D-07 OVMax= 4.96D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.78D-07 CP: 1.00D+00 1.00D+00 5.14D-01 E= -2856.96237402299 Delta-E= -0.000003329051 Rises=F Damp=F DIIS: error= 7.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96237402299 IErMin= 4 ErrMin= 7.34D-06 ErrMax= 7.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-08 BMatP= 4.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-02 0.277D+00 0.304D+00 0.424D+00 Coeff: -0.469D-02 0.277D+00 0.304D+00 0.424D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=5.20D-05 DE=-3.33D-06 OVMax= 4.90D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 1.00D+00 5.19D-01 5.46D-01 E= -2856.96237408921 Delta-E= -0.000000066211 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96237408921 IErMin= 5 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-09 BMatP= 8.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-02 0.137D+00 0.152D+00 0.256D+00 0.459D+00 Coeff: -0.326D-02 0.137D+00 0.152D+00 0.256D+00 0.459D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=9.10D-08 MaxDP=1.15D-05 DE=-6.62D-08 OVMax= 2.16D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.10D-08 CP: 1.00D+00 1.00D+00 5.22D-01 5.43D-01 6.27D-01 E= -2856.96237409293 Delta-E= -0.000000003720 Rises=F Damp=F DIIS: error= 3.41D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96237409293 IErMin= 6 ErrMin= 3.41D-07 ErrMax= 3.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-10 BMatP= 4.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.418D-01 0.470D-01 0.869D-01 0.226D+00 0.600D+00 Coeff: -0.118D-02 0.418D-01 0.470D-01 0.869D-01 0.226D+00 0.600D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=2.88D-06 DE=-3.72D-09 OVMax= 5.86D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.95D-08 CP: 1.00D+00 1.00D+00 5.22D-01 5.45D-01 6.79D-01 CP: 8.82D-01 E= -2856.96237409283 Delta-E= 0.000000000095 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96237409293 IErMin= 7 ErrMin= 2.21D-07 ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-11 BMatP= 2.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.735D-04-0.163D-02-0.148D-02 0.249D-02 0.475D-01 0.375D+00 Coeff-Com: 0.578D+00 Coeff: -0.735D-04-0.163D-02-0.148D-02 0.249D-02 0.475D-01 0.375D+00 Coeff: 0.578D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=9.85D-09 MaxDP=1.35D-06 DE= 9.46D-11 OVMax= 1.82D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.20D-09 CP: 1.00D+00 1.00D+00 5.22D-01 5.49D-01 6.84D-01 CP: 9.40D-01 6.85D-01 E= -2856.96237409313 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 4.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96237409313 IErMin= 8 ErrMin= 4.37D-08 ErrMax= 4.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-12 BMatP= 6.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.650D-04-0.456D-02-0.495D-02-0.653D-02 0.406D-02 0.142D+00 Coeff-Com: 0.308D+00 0.562D+00 Coeff: 0.650D-04-0.456D-02-0.495D-02-0.653D-02 0.406D-02 0.142D+00 Coeff: 0.308D+00 0.562D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.10D-09 MaxDP=2.52D-07 DE=-2.98D-10 OVMax= 3.10D-07 SCF Done: E(RB3LYP) = -2856.96237409 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0087 KE= 2.832378743424D+03 PE=-2.233026978850D+04 EE= 8.821449904682D+03 Leave Link 502 at Thu Mar 27 12:12:01 2014, MaxMem= 1048576000 cpu: 3337.5 (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 Thu Mar 27 12:12:02 2014, MaxMem= 1048576000 cpu: 6.2 (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 Thu Mar 27 12:12:02 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 Thu Mar 27 12:14:00 2014, MaxMem= 1048576000 cpu: 941.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.68251543D-01 2.06827659D-01-1.39929414D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001074236 -0.001755430 -0.001352771 2 6 -0.002207774 0.000746751 0.003258510 3 6 -0.000210337 0.000265414 -0.000149727 4 6 -0.000451050 0.000122410 -0.000146493 5 6 0.001045539 -0.000534314 0.000465735 6 1 -0.001032572 -0.000896619 -0.000446143 7 1 0.000409923 0.000075436 0.000520256 8 1 -0.000296588 0.000205201 0.000534863 9 1 -0.000084540 -0.000557729 -0.000886110 10 8 -0.001799896 -0.000215733 0.000326786 11 8 0.001191830 0.000334653 -0.000455000 12 8 0.000308245 0.000548687 0.000218177 13 1 0.000097090 -0.000325260 -0.000036990 14 8 0.000205555 0.000019410 -0.000053989 15 1 -0.000182912 0.000049841 0.000098510 16 6 0.001358526 -0.005578378 -0.004726193 17 8 0.000431436 0.000923382 0.000146383 18 8 -0.003062507 0.002968067 0.000790785 19 6 -0.000000158 0.000820623 0.000670397 20 1 0.000628677 0.000213904 -0.000435176 21 1 -0.001233822 0.000569919 0.000155445 22 1 0.000616446 -0.000401484 0.000809917 23 6 0.000363273 -0.000056381 0.001440031 24 6 -0.001990689 -0.000654751 0.000602579 25 6 0.000215163 -0.001050305 -0.002401563 26 6 0.000360261 -0.001042769 0.000539904 27 6 0.000297189 0.000163895 -0.000160792 28 1 0.001616880 0.000705736 -0.000483015 29 1 0.000039581 0.000080770 0.001279592 30 1 -0.000163490 0.000949897 -0.000506148 31 1 -0.000925648 0.000666456 -0.000218553 32 1 -0.000658367 -0.000234986 0.000643431 33 8 0.001315693 0.000766861 -0.001103819 34 8 -0.000673950 -0.002360776 -0.002548324 35 8 -0.001554235 0.001086802 -0.000883808 36 1 -0.000363297 -0.000428106 0.000226232 37 8 0.003341722 -0.000419188 -0.001588313 38 1 -0.000660267 0.002737536 0.003568359 39 6 0.001635721 0.001835560 0.003543260 40 8 0.000511939 0.000365493 -0.000943634 41 8 0.000057246 -0.001470738 -0.002124604 42 6 -0.000374094 0.001236727 0.001757912 43 6 -0.000601121 0.000780608 -0.000671978 44 6 -0.000124261 -0.000560575 0.000586161 45 6 0.000905325 -0.001341439 0.001133550 46 6 0.000731430 -0.000361129 0.001123604 47 1 0.000465341 0.000061570 -0.001221530 48 1 0.000760900 0.000352626 0.000385953 49 1 -0.000501140 0.000711910 -0.000136586 50 1 0.000186181 -0.000298138 -0.001087235 51 1 -0.000366607 0.000486222 0.001196041 52 8 0.000425831 0.000377244 -0.001259577 53 8 -0.001798460 -0.001478921 -0.000671371 54 8 0.000048150 -0.000682552 -0.000006336 55 1 0.000414602 0.000128859 0.000194785 56 8 0.001093731 0.000938019 -0.000033707 57 1 0.000073786 0.000103443 -0.000039420 58 6 0.000806789 0.000441256 0.000568957 59 8 -0.000061207 -0.000592391 0.000023325 60 8 -0.000490126 -0.000410517 -0.001318652 61 6 0.000009358 0.000652402 0.000305220 62 1 0.000734602 -0.000567411 0.000843898 63 1 0.000338691 -0.000043551 -0.000992774 64 1 -0.000940357 0.000153246 0.000126386 65 6 0.001739238 0.000040462 -0.001054067 66 6 -0.000010149 -0.000125961 0.001897964 67 6 0.000460790 0.000176013 0.000545417 68 6 -0.000997529 0.001385380 -0.000431727 69 6 0.000284433 0.000036594 -0.000587859 70 1 0.001306710 -0.000520310 0.000711327 71 1 -0.000732914 0.000290278 -0.000859179 72 1 0.001212643 -0.000502557 0.000838683 73 1 -0.000138776 0.000082320 0.000634256 74 1 -0.000639888 0.001226605 -0.000449405 75 8 -0.000151798 -0.000806871 -0.000041632 76 8 -0.000174947 -0.000365805 -0.000031409 77 1 0.000913572 -0.000365531 0.000141713 78 8 -0.000741263 -0.000172706 -0.000755966 79 1 0.000531136 -0.000112711 0.000058879 80 8 0.000539268 -0.000729128 -0.000133006 81 1 0.000299828 0.000122998 0.000476780 82 6 -0.006901816 -0.002260744 -0.000122861 83 8 0.002042742 0.001508661 -0.000419623 84 8 0.003372666 0.001638774 -0.000364275 85 1 -0.001490971 0.000172861 0.000686028 86 6 0.000139137 -0.000797499 0.000175819 87 1 -0.000979501 -0.000140194 -0.000462270 88 1 0.000830665 0.000288183 -0.000532861 89 1 0.000127777 0.000603629 0.001084663 ------------------------------------------------------------------- Cartesian Forces: Max 0.006901816 RMS 0.001166226 Leave Link 716 at Thu Mar 27 12:14:00 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 0.012337324 RMS 0.001556390 Search for a local minimum. Step number 18 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15564D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 18 17 DE= 8.26D-04 DEPred=-1.84D-03 R=-4.49D-01 Trust test=-4.49D-01 RLast= 4.37D-01 DXMaxT set to 4.11D-01 ITU= -1 0 -1 1 1 0 1 0 0 1 0 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62905. Iteration 1 RMS(Cart)= 0.08042271 RMS(Int)= 0.00088546 Iteration 2 RMS(Cart)= 0.00262869 RMS(Int)= 0.00001530 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00001525 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001525 ITry= 1 IFail=0 DXMaxC= 4.33D-01 DCOld= 1.00D+10 DXMaxT= 4.11D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52161 -0.00139 0.00164 0.00000 0.00164 2.52325 R2 2.61019 0.00336 -0.00019 0.00000 -0.00019 2.61001 R3 2.84129 -0.00067 -0.00372 0.00000 -0.00372 2.83757 R4 2.89009 -0.00029 0.00068 0.00000 0.00067 2.89077 R5 2.06613 -0.00103 -0.00261 0.00000 -0.00261 2.06352 R6 2.69178 -0.00027 -0.00224 0.00000 -0.00224 2.68954 R7 2.69394 -0.00690 -0.00273 0.00000 -0.00273 2.69121 R8 2.90433 -0.00072 -0.00114 0.00000 -0.00114 2.90319 R9 2.07317 -0.00142 -0.00246 0.00000 -0.00246 2.07072 R10 2.68169 -0.00017 -0.00023 0.00000 -0.00023 2.68146 R11 2.83328 -0.00074 -0.00001 0.00000 -0.00001 2.83327 R12 2.08882 -0.00056 -0.00169 0.00000 -0.00169 2.08713 R13 2.68530 0.00002 -0.00056 0.00000 -0.00056 2.68474 R14 2.05194 -0.00063 -0.00146 0.00000 -0.00146 2.05048 R15 2.71434 -0.00295 -0.00220 0.00000 -0.00220 2.71213 R16 1.83674 0.00008 0.00003 0.00000 0.00003 1.83676 R17 1.83694 0.00014 0.00030 0.00000 0.00030 1.83724 R18 2.52610 0.00105 0.00456 0.00000 0.00456 2.53066 R19 2.30275 -0.00153 -0.00482 0.00000 -0.00482 2.29792 R20 2.72036 0.00132 -0.00034 0.00000 -0.00034 2.72002 R21 2.06620 -0.00053 -0.00124 0.00000 -0.00124 2.06495 R22 2.06415 -0.00131 -0.00191 0.00000 -0.00191 2.06224 R23 2.06794 -0.00090 -0.00137 0.00000 -0.00137 2.06657 R24 2.91373 -0.00276 -0.00276 0.00000 -0.00277 2.91097 R25 2.08148 -0.00104 -0.00270 0.00000 -0.00270 2.07878 R26 2.71382 0.00165 0.00064 0.00000 0.00063 2.71445 R27 2.90779 0.00148 0.00141 0.00000 0.00141 2.90920 R28 2.89417 -0.00064 -0.00140 0.00000 -0.00140 2.89277 R29 2.06982 -0.00086 -0.00212 0.00000 -0.00212 2.06770 R30 2.70369 0.00278 0.00149 0.00000 0.00149 2.70518 R31 2.65560 -0.00291 -0.00015 0.00000 -0.00015 2.65545 R32 2.94960 -0.00068 -0.00373 0.00000 -0.00373 2.94587 R33 2.06769 -0.00124 -0.00240 0.00000 -0.00240 2.06529 R34 2.68839 0.00024 -0.00149 0.00000 -0.00149 2.68690 R35 2.97709 -0.00368 0.00397 0.00000 0.00397 2.98106 R36 2.07924 -0.00108 -0.00212 0.00000 -0.00212 2.07712 R37 2.65843 -0.00033 0.00324 0.00000 0.00324 2.66166 R38 2.06639 -0.00101 -0.00207 0.00000 -0.00207 2.06431 R39 2.72530 -0.00307 -0.00007 0.00000 -0.00007 2.72524 R40 1.83608 0.00007 -0.00012 0.00000 -0.00012 1.83596 R41 1.84908 -0.00126 -0.00544 0.00000 -0.00544 1.84365 R42 2.51311 0.00109 0.00199 0.00000 0.00199 2.51510 R43 2.29127 -0.00131 -0.00187 0.00000 -0.00187 2.28940 R44 1.85996 0.00063 0.00073 0.00000 0.00073 1.86069 R45 2.91526 -0.00047 -0.00086 0.00000 -0.00087 2.91440 R46 2.07877 -0.00123 -0.00218 0.00000 -0.00218 2.07659 R47 2.69354 -0.00015 -0.00188 0.00000 -0.00188 2.69166 R48 2.88187 -0.00025 0.00168 0.00000 0.00168 2.88354 R49 2.91913 0.00155 -0.00129 0.00000 -0.00129 2.91784 R50 2.06872 -0.00120 -0.00228 0.00000 -0.00228 2.06645 R51 2.68863 0.00038 0.00186 0.00000 0.00186 2.69049 R52 2.66040 -0.00079 -0.00033 0.00000 -0.00033 2.66006 R53 2.89064 -0.00039 -0.00196 0.00000 -0.00196 2.88868 R54 2.08005 -0.00075 -0.00163 0.00000 -0.00163 2.07843 R55 2.67944 0.00012 0.00152 0.00000 0.00152 2.68097 R56 2.95332 -0.00205 0.00015 0.00000 0.00015 2.95347 R57 2.07372 -0.00084 -0.00188 0.00000 -0.00188 2.07184 R58 2.67902 0.00041 0.00119 0.00000 0.00119 2.68021 R59 2.05847 -0.00089 -0.00237 0.00000 -0.00237 2.05609 R60 2.72223 -0.00149 0.00225 0.00000 0.00225 2.72447 R61 1.84072 -0.00037 -0.00065 0.00000 -0.00065 1.84007 R62 1.83839 0.00012 0.00118 0.00000 0.00118 1.83956 R63 2.52671 -0.00050 -0.00007 0.00000 -0.00007 2.52664 R64 2.29647 -0.00135 -0.00154 0.00000 -0.00154 2.29492 R65 2.72677 0.00028 0.00056 0.00000 0.00056 2.72733 R66 2.06181 -0.00123 -0.00223 0.00000 -0.00223 2.05957 R67 2.06702 -0.00102 -0.00194 0.00000 -0.00194 2.06508 R68 2.06681 -0.00094 -0.00169 0.00000 -0.00169 2.06512 R69 2.94697 -0.00158 0.00211 0.00000 0.00212 2.94909 R70 2.07222 -0.00140 -0.00249 0.00000 -0.00249 2.06973 R71 2.66283 0.00061 -0.00151 0.00000 -0.00151 2.66132 R72 2.90300 -0.00103 -0.00171 0.00000 -0.00171 2.90129 R73 2.93944 0.00058 0.00122 0.00000 0.00122 2.94066 R74 2.06914 -0.00144 -0.00293 0.00000 -0.00293 2.06621 R75 2.73225 0.00084 0.00052 0.00000 0.00052 2.73277 R76 2.60121 -0.00068 -0.00040 0.00000 -0.00040 2.60082 R77 2.90300 -0.00032 -0.00254 0.00000 -0.00254 2.90046 R78 2.07973 -0.00106 -0.00207 0.00000 -0.00207 2.07766 R79 2.69258 -0.00033 -0.00041 0.00000 -0.00041 2.69217 R80 2.89188 0.00008 -0.00015 0.00000 -0.00015 2.89174 R81 2.07617 -0.00153 -0.00298 0.00000 -0.00298 2.07320 R82 2.67406 0.00022 0.00117 0.00000 0.00117 2.67523 R83 2.07387 -0.00064 -0.00207 0.00000 -0.00207 2.07180 R84 1.84325 -0.00047 -0.00064 0.00000 -0.00064 1.84261 R85 1.83635 0.00014 0.00094 0.00000 0.00094 1.83730 R86 1.84908 0.00036 0.00010 0.00000 0.00010 1.84918 R87 2.55202 -0.00089 -0.00045 0.00000 -0.00045 2.55156 R88 2.28697 -0.00072 -0.00186 0.00000 -0.00186 2.28511 R89 2.72023 0.00011 -0.00031 0.00000 -0.00031 2.71992 R90 2.06961 -0.00103 -0.00167 0.00000 -0.00167 2.06795 R91 2.06758 -0.00102 -0.00178 0.00000 -0.00178 2.06580 R92 2.06322 -0.00125 -0.00220 0.00000 -0.00220 2.06102 A1 2.18233 0.00059 -0.00086 0.00000 -0.00085 2.18148 A2 2.17146 -0.00283 -0.00989 0.00000 -0.00990 2.16156 A3 1.92196 0.00214 0.01080 0.00000 0.01080 1.93276 A4 1.96874 -0.00152 0.00353 0.00000 0.00355 1.97228 A5 1.93148 0.00217 0.00489 0.00000 0.00491 1.93639 A6 1.85414 0.00308 -0.00165 0.00000 -0.00165 1.85249 A7 1.81954 0.00189 0.00391 0.00000 0.00392 1.82346 A8 1.93230 0.00242 0.00288 0.00000 0.00288 1.93518 A9 1.96029 -0.00838 -0.01385 0.00000 -0.01386 1.94644 A10 1.93457 -0.00026 -0.00322 0.00000 -0.00322 1.93135 A11 1.88404 -0.00096 0.00155 0.00000 0.00155 1.88559 A12 1.95819 0.00131 0.00085 0.00000 0.00085 1.95905 A13 1.89040 0.00128 -0.00054 0.00000 -0.00054 1.88986 A14 1.93947 -0.00126 0.00082 0.00000 0.00082 1.94029 A15 1.85326 -0.00008 0.00069 0.00000 0.00069 1.85396 A16 1.93419 0.00121 -0.00191 0.00000 -0.00190 1.93229 A17 1.88461 -0.00062 -0.00231 0.00000 -0.00231 1.88229 A18 1.93455 -0.00041 0.00140 0.00000 0.00141 1.93596 A19 1.87089 -0.00147 0.00284 0.00000 0.00285 1.87374 A20 1.91637 0.00085 -0.00145 0.00000 -0.00145 1.91491 A21 1.92196 0.00039 0.00148 0.00000 0.00148 1.92344 A22 2.11482 0.00005 0.00219 0.00000 0.00221 2.11703 A23 2.09479 -0.00004 -0.00281 0.00000 -0.00281 2.09198 A24 2.06927 -0.00012 0.00123 0.00000 0.00123 2.07051 A25 2.02050 -0.00223 -0.00056 0.00000 -0.00056 2.01994 A26 2.06597 -0.01234 -0.00929 0.00000 -0.00929 2.05668 A27 1.86076 -0.00059 0.00032 0.00000 0.00032 1.86108 A28 1.84891 -0.00030 -0.00065 0.00000 -0.00065 1.84826 A29 2.09086 -0.00093 -0.00960 0.00000 -0.00951 2.08135 A30 2.10958 -0.00347 -0.00242 0.00000 -0.00232 2.10726 A31 2.08259 0.00436 0.01071 0.00000 0.01081 2.09340 A32 2.10643 0.00055 0.00161 0.00000 0.00161 2.10805 A33 1.91463 0.00073 0.00272 0.00000 0.00272 1.91735 A34 1.84237 0.00007 0.00018 0.00000 0.00018 1.84255 A35 1.93775 0.00067 0.00295 0.00000 0.00295 1.94070 A36 1.92723 -0.00063 -0.00135 0.00000 -0.00135 1.92588 A37 1.92036 -0.00038 -0.00160 0.00000 -0.00160 1.91876 A38 1.92029 -0.00046 -0.00283 0.00000 -0.00283 1.91747 A39 1.88460 -0.00017 -0.00101 0.00000 -0.00102 1.88357 A40 1.99696 -0.00286 -0.00795 0.00000 -0.00795 1.98901 A41 1.95852 -0.00131 -0.00550 0.00000 -0.00549 1.95303 A42 1.87553 0.00079 0.00793 0.00000 0.00794 1.88346 A43 1.86124 -0.00017 0.00307 0.00000 0.00308 1.86432 A44 1.88064 0.00392 0.00464 0.00000 0.00467 1.88531 A45 1.90716 0.00012 -0.00032 0.00000 -0.00033 1.90683 A46 1.85346 0.00308 0.00213 0.00000 0.00214 1.85559 A47 2.06811 -0.00369 -0.00124 0.00000 -0.00124 2.06687 A48 1.93975 -0.00206 -0.00170 0.00000 -0.00170 1.93805 A49 1.81538 0.00107 -0.00172 0.00000 -0.00171 1.81366 A50 1.88045 0.00125 0.00264 0.00000 0.00263 1.88308 A51 1.89660 -0.00289 -0.00774 0.00000 -0.00774 1.88886 A52 1.93533 0.00059 0.00428 0.00000 0.00428 1.93961 A53 1.94596 0.00023 -0.00128 0.00000 -0.00128 1.94468 A54 1.87249 0.00077 0.00109 0.00000 0.00108 1.87357 A55 1.94528 0.00237 0.00382 0.00000 0.00383 1.94912 A56 1.86703 -0.00097 0.00020 0.00000 0.00021 1.86724 A57 1.95884 0.00079 -0.00030 0.00000 -0.00030 1.95854 A58 1.84121 0.00007 0.00270 0.00000 0.00271 1.84392 A59 1.86653 0.00384 -0.00849 0.00000 -0.00849 1.85804 A60 1.86780 0.00013 0.00461 0.00000 0.00461 1.87241 A61 1.97563 -0.00467 0.00304 0.00000 0.00304 1.97867 A62 1.95035 0.00015 -0.00163 0.00000 -0.00163 1.94872 A63 1.93057 -0.00076 -0.00681 0.00000 -0.00681 1.92377 A64 1.91665 -0.00156 0.00203 0.00000 0.00202 1.91868 A65 1.90144 0.00100 0.00253 0.00000 0.00254 1.90398 A66 1.91826 0.00436 0.00400 0.00000 0.00400 1.92226 A67 1.88313 -0.00064 -0.00196 0.00000 -0.00195 1.88117 A68 1.91337 -0.00244 0.00014 0.00000 0.00015 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-2.43168 -0.00186 0.02282 0.00000 0.02281 -2.40887 D198 2.69948 0.00142 0.04518 0.00000 0.04518 2.74465 D199 -0.41109 -0.00138 0.02761 0.00000 0.02760 -0.38349 D200 1.73905 -0.00005 0.00239 0.00000 0.00239 1.74144 D201 -0.36178 0.00010 0.00262 0.00000 0.00262 -0.35916 D202 -2.43890 -0.00035 -0.00005 0.00000 -0.00005 -2.43895 D203 -0.34231 0.00033 0.00229 0.00000 0.00229 -0.34002 D204 -2.44315 0.00048 0.00252 0.00000 0.00252 -2.44063 D205 1.76292 0.00003 -0.00014 0.00000 -0.00014 1.76277 D206 -2.43658 -0.00033 0.00141 0.00000 0.00141 -2.43516 D207 1.74578 -0.00018 0.00165 0.00000 0.00165 1.74742 D208 -0.33135 -0.00063 -0.00102 0.00000 -0.00102 -0.33237 D209 1.12791 -0.00076 -0.00210 0.00000 -0.00210 1.12581 D210 -0.98254 -0.00044 -0.00281 0.00000 -0.00281 -0.98535 D211 -3.01978 -0.00038 -0.00284 0.00000 -0.00284 -3.02262 D212 0.62183 -0.00043 -0.00885 0.00000 -0.00885 0.61298 D213 2.75889 -0.00052 -0.00873 0.00000 -0.00873 2.75015 D214 -1.48449 -0.00040 -0.00814 0.00000 -0.00814 -1.49263 D215 -0.72437 0.00049 -0.00094 0.00000 -0.00094 -0.72530 D216 1.28403 0.00037 -0.00480 0.00000 -0.00480 1.27923 D217 -2.99835 0.00070 -0.00615 0.00000 -0.00615 -3.00450 D218 1.36736 0.00025 -0.00036 0.00000 -0.00036 1.36700 D219 -2.90743 0.00014 -0.00423 0.00000 -0.00423 -2.91166 D220 -0.90663 0.00046 -0.00557 0.00000 -0.00557 -0.91220 D221 -2.81623 0.00000 -0.00205 0.00000 -0.00205 -2.81828 D222 -0.80784 -0.00011 -0.00591 0.00000 -0.00591 -0.81375 D223 1.19297 0.00021 -0.00726 0.00000 -0.00726 1.18570 D224 -2.74982 -0.00036 0.01248 0.00000 0.01248 -2.73734 D225 -0.63203 0.00003 0.01208 0.00000 0.01208 -0.61994 D226 1.46675 -0.00047 0.00966 0.00000 0.00966 1.47642 D227 -0.93565 -0.00008 0.00520 0.00000 0.00519 -0.93045 D228 1.12348 -0.00044 -0.00094 0.00000 -0.00093 1.12255 D229 -3.06174 -0.00008 0.00257 0.00000 0.00258 -3.05917 D230 -2.94998 0.00009 0.00846 0.00000 0.00846 -2.94152 D231 -0.89085 -0.00027 0.00233 0.00000 0.00233 -0.88852 D232 1.20712 0.00009 0.00584 0.00000 0.00584 1.21295 D233 1.29732 -0.00023 0.00993 0.00000 0.00993 1.30725 D234 -2.92673 -0.00059 0.00380 0.00000 0.00380 -2.92293 D235 -0.82877 -0.00023 0.00731 0.00000 0.00731 -0.82146 D236 1.16815 -0.00022 -0.00502 0.00000 -0.00501 1.16314 D237 -1.04884 -0.00027 -0.01111 0.00000 -0.01111 -1.05995 D238 -3.09603 -0.00029 -0.00779 0.00000 -0.00779 -3.10382 D239 3.11995 -0.00118 -0.01597 0.00000 -0.01595 3.10400 D240 -0.05180 0.00147 0.00109 0.00000 0.00108 -0.05073 D241 -1.06214 -0.00002 0.00219 0.00000 0.00219 -1.05994 D242 1.04386 0.00000 0.00187 0.00000 0.00187 1.04573 D243 3.13371 -0.00007 0.00204 0.00000 0.00204 3.13576 Item Value Threshold Converged? Maximum Force 0.012337 0.000450 NO RMS Force 0.001556 0.000300 NO Maximum Displacement 0.432926 0.001800 NO RMS Displacement 0.081101 0.001200 NO Predicted change in Energy=-3.696308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 12:14:01 2014, MaxMem= 1048576000 cpu: 5.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.968062 -0.592829 -0.337292 2 6 0 5.472627 0.909198 0.734070 3 6 0 5.718510 1.883967 -0.418941 4 6 0 5.882333 1.125090 -1.744647 5 6 0 6.727208 -0.098759 -1.554162 6 1 0 6.650072 2.423456 -0.214315 7 1 0 4.881461 0.787564 -2.067389 8 1 0 7.073459 -0.633404 -2.432592 9 1 0 5.436235 1.401078 1.708301 10 8 0 6.540287 -0.025143 0.846910 11 8 0 4.238146 0.259754 0.447000 12 8 0 4.702383 2.869737 -0.514940 13 1 0 3.853144 2.400119 -0.460338 14 8 0 6.463021 1.958537 -2.737906 15 1 0 5.897074 2.747490 -2.787671 16 6 0 7.591959 -1.935768 -0.088298 17 8 0 8.692513 -2.015486 0.670514 18 8 0 7.078808 -2.949436 -0.521695 19 6 0 9.405221 -0.827687 1.061643 20 1 0 8.994834 -0.439728 1.997122 21 1 0 10.441092 -1.140716 1.202709 22 1 0 9.351508 -0.060384 0.284288 23 6 0 2.665442 -0.466011 2.167765 24 6 0 1.455435 -0.647949 0.063942 25 6 0 1.974976 -2.084322 -0.037189 26 6 0 3.480345 -2.087888 0.367757 27 6 0 3.857745 -0.851449 1.271812 28 1 0 2.539265 -1.256775 2.921999 29 1 0 1.912750 -2.454464 -1.063620 30 1 0 3.621592 -2.992398 0.976099 31 1 0 4.693593 -1.115001 1.923894 32 1 0 2.133325 0.019795 -0.476255 33 8 0 1.423504 -0.329089 1.459131 34 8 0 0.191343 -0.354422 -0.475042 35 8 0 1.211632 -2.970768 0.770994 36 1 0 0.997020 -2.499580 1.593083 37 8 0 4.216098 -2.148191 -0.831776 38 1 0 5.109925 -2.511173 -0.686366 39 6 0 2.923174 0.843825 2.934515 40 8 0 1.975826 1.773665 2.838015 41 8 0 3.943943 1.004027 3.567043 42 6 0 -2.028408 0.322257 0.237457 43 6 0 -3.639401 -0.692308 -1.213542 44 6 0 -3.120409 -2.009325 -0.596922 45 6 0 -1.592694 -2.028236 -0.646067 46 6 0 -1.006895 -0.831217 0.170436 47 1 0 -2.703408 0.100201 1.075678 48 1 0 -3.503875 -2.834333 -1.214981 49 1 0 -1.220348 -2.959963 -0.204176 50 1 0 -0.784123 -1.137088 1.190554 51 1 0 -3.695497 -0.771387 -2.302751 52 8 0 -2.774212 0.412451 -0.972691 53 8 0 -4.914681 -0.472391 -0.659679 54 8 0 -3.513799 -2.162641 0.757504 55 1 0 -4.468088 -1.974146 0.801574 56 8 0 -1.242500 -1.952358 -2.018364 57 1 0 -0.444519 -1.396571 -2.062445 58 6 0 -1.388070 1.669418 0.559191 59 8 0 -1.864917 2.662558 -0.198412 60 8 0 -0.586850 1.825656 1.458333 61 6 0 -1.359102 3.981101 0.099141 62 1 0 -1.865038 4.644897 -0.601746 63 1 0 -1.592846 4.250781 1.132016 64 1 0 -0.276677 4.012396 -0.047878 65 6 0 -7.294707 -0.112886 -0.910035 66 6 0 -6.863107 1.281518 1.011078 67 6 0 -5.772295 2.122249 0.286619 68 6 0 -5.732610 1.793908 -1.212181 69 6 0 -5.875395 0.284943 -1.422606 70 1 0 -7.986385 -0.076720 -1.758479 71 1 0 -4.795702 1.894389 0.737328 72 1 0 -6.623504 2.251062 -1.660422 73 1 0 -5.765016 0.027197 -2.482496 74 1 0 -6.420126 0.421258 1.520220 75 8 0 -7.813345 0.790244 0.037963 76 8 0 -7.547797 2.021591 1.947922 77 1 0 -7.620218 2.925254 1.588883 78 8 0 -6.069999 3.504005 0.464674 79 1 0 -5.632401 3.972121 -0.266528 80 8 0 -4.633730 2.412286 -1.855766 81 1 0 -3.812041 2.008468 -1.510358 82 6 0 -7.260066 -1.558730 -0.394793 83 8 0 -7.245224 -2.413732 -1.439718 84 8 0 -7.260640 -1.902424 0.764565 85 1 0 1.222695 1.446276 2.294772 86 6 0 -7.163592 -3.809203 -1.096736 87 1 0 -6.241371 -4.013016 -0.544030 88 1 0 -8.019004 -4.102427 -0.482471 89 1 0 -7.168643 -4.345828 -2.046219 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1296145 0.0240364 0.0225112 Leave Link 202 at Thu Mar 27 12:14:01 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7841.2140698236 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 12:14:01 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= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 725 725 725 725 725 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 12:14:06 2014, MaxMem= 1048576000 cpu: 43.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 12:14:07 2014, MaxMem= 1048576000 cpu: 2.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= 0.003263 -0.001156 0.004976 Rot= 1.000000 0.000068 0.000217 -0.000018 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.004959 0.001643 -0.008178 Rot= 1.000000 -0.000106 -0.000374 0.000061 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.71D-01 Max alpha theta= 2.905 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 12:14:14 2014, MaxMem= 1048576000 cpu: 59.3 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.96366462007 DIIS: error= 9.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96366462007 IErMin= 1 ErrMin= 9.07D-05 ErrMax= 9.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 2.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 14.574 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=1.36D-03 OVMax= 8.16D-04 Cycle 2 Pass 0 IDiag 1: RMSU= 2.53D-05 CP: 1.00D+00 E= -2856.96365779529 Delta-E= 0.000006824775 Rises=F Damp=F DIIS: error= 5.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96366462007 IErMin= 2 ErrMin= 5.93D-05 ErrMax= 5.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-06 BMatP= 2.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D+00 0.672D+00 Coeff: 0.328D+00 0.672D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.07D-06 MaxDP=5.08D-04 DE= 6.82D-06 OVMax= 4.51D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96375277009 Delta-E= -0.000094974799 Rises=F Damp=F DIIS: error= 7.62D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96375277009 IErMin= 1 ErrMin= 7.62D-05 ErrMax= 7.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.07D-06 MaxDP=5.08D-04 DE=-9.50D-05 OVMax= 8.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -2856.96374547987 Delta-E= 0.000007290224 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96375277009 IErMin= 1 ErrMin= 7.62D-05 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-05 BMatP= 1.36D-05 IDIUse=3 WtCom= 4.82D-01 WtEn= 5.18D-01 Coeff-Com: 0.589D+00 0.411D+00 Coeff-En: 0.631D+00 0.369D+00 Coeff: 0.611D+00 0.389D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.52D-06 MaxDP=6.99D-04 DE= 7.29D-06 OVMax= 7.65D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.29D-06 CP: 1.00D+00 9.33D-01 E= -2856.96376316797 Delta-E= -0.000017688099 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96376316797 IErMin= 3 ErrMin= 2.81D-05 ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.668D-01 0.170D+00 0.763D+00 Coeff: 0.668D-01 0.170D+00 0.763D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=2.12D-04 DE=-1.77D-05 OVMax= 3.36D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 9.51D-01 8.22D-01 E= -2856.96376343713 Delta-E= -0.000000269160 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96376343713 IErMin= 4 ErrMin= 1.87D-05 ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-07 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-02 0.828D-01 0.537D+00 0.386D+00 Coeff: -0.606D-02 0.828D-01 0.537D+00 0.386D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.93D-07 MaxDP=7.59D-05 DE=-2.69D-07 OVMax= 1.51D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 9.52D-01 8.55D-01 3.93D-01 E= -2856.96376397295 Delta-E= -0.000000535822 Rises=F Damp=F DIIS: error= 8.63D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96376397295 IErMin= 5 ErrMin= 8.63D-07 ErrMax= 8.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 7.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-02 0.442D-01 0.288D+00 0.211D+00 0.460D+00 Coeff: -0.369D-02 0.442D-01 0.288D+00 0.211D+00 0.460D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.43D-08 MaxDP=6.01D-06 DE=-5.36D-07 OVMax= 1.19D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.54D-08 CP: 1.00D+00 9.52D-01 8.56D-01 3.96D-01 7.78D-01 E= -2856.96376397415 Delta-E= -0.000000001204 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96376397415 IErMin= 6 ErrMin= 3.06D-07 ErrMax= 3.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.878D-03 0.889D-02 0.580D-01 0.441D-01 0.257D+00 0.633D+00 Coeff: -0.878D-03 0.889D-02 0.580D-01 0.441D-01 0.257D+00 0.633D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=2.47D-06 DE=-1.20D-09 OVMax= 4.54D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 9.52D-01 8.56D-01 3.97D-01 8.35D-01 CP: 7.84D-01 E= -2856.96376397442 Delta-E= -0.000000000271 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96376397442 IErMin= 7 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-11 BMatP= 2.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.713D-04-0.256D-03-0.164D-02-0.143D-03 0.107D+00 0.421D+00 Coeff-Com: 0.474D+00 Coeff: -0.713D-04-0.256D-03-0.164D-02-0.143D-03 0.107D+00 0.421D+00 Coeff: 0.474D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.89D-09 MaxDP=9.60D-07 DE=-2.71D-10 OVMax= 1.51D-06 SCF Done: E(RB3LYP) = -2856.96376397 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0086 KE= 2.832465601893D+03 PE=-2.237374525452D+04 EE= 8.843101818831D+03 Leave Link 502 at Thu Mar 27 12:19:52 2014, MaxMem= 1048576000 cpu: 2695.8 (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 Thu Mar 27 12:19:53 2014, MaxMem= 1048576000 cpu: 6.2 (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 Thu Mar 27 12:19:53 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 Thu Mar 27 12:21:53 2014, MaxMem= 1048576000 cpu: 953.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.53619864D-01 2.43158847D-01-1.22498256D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001052468 0.000048555 -0.003843516 2 6 -0.002608557 -0.000450033 0.001061621 3 6 -0.000109041 -0.000238698 0.000124142 4 6 0.000171377 0.000099384 0.000295949 5 6 0.001207140 -0.000209054 0.001167875 6 1 -0.000366040 -0.000369547 -0.000141600 7 1 0.000220275 -0.000214143 -0.000073078 8 1 -0.000345548 -0.000053612 0.000120713 9 1 -0.000341783 -0.000048767 -0.000087930 10 8 0.000796952 -0.000225787 0.000889253 11 8 0.000760831 0.001385755 -0.000150321 12 8 0.000224741 0.000282897 0.000459781 13 1 -0.000059154 -0.000178622 -0.000203196 14 8 -0.000044879 0.000283637 0.000006922 15 1 -0.000087413 0.000011094 -0.000021211 16 6 0.002485101 0.001277419 0.001895637 17 8 -0.000748048 -0.000945941 -0.002420524 18 8 -0.001817061 -0.001886526 0.000244612 19 6 0.000299182 0.000972701 0.000824798 20 1 0.000201466 0.000016772 -0.000263083 21 1 -0.000525939 0.000177891 0.000210617 22 1 0.000242282 -0.000306366 0.000263130 23 6 -0.000325311 0.000001742 0.000800035 24 6 -0.001971163 -0.000084926 -0.000789193 25 6 -0.000134430 0.000068597 -0.000386184 26 6 0.000687244 -0.000755206 -0.001748646 27 6 -0.000091881 -0.000940287 -0.000325128 28 1 0.000552533 -0.000165873 -0.000230511 29 1 0.000130344 0.000122703 0.000481447 30 1 0.000018733 0.000480484 0.000428508 31 1 -0.000204424 0.000461464 -0.000134467 32 1 -0.000412893 -0.000001660 0.000410001 33 8 0.000779022 0.000143208 0.000327192 34 8 -0.000714139 -0.002529899 -0.001311863 35 8 -0.001809491 0.000186974 -0.000567686 36 1 0.000223848 -0.000252333 0.000347639 37 8 -0.001118556 0.001950520 0.001010429 38 1 0.001945976 -0.000278368 0.001065849 39 6 0.001993637 0.002594644 -0.002125577 40 8 -0.000083911 -0.001068930 0.001110178 41 8 0.000046520 -0.001021839 0.000700527 42 6 0.000198483 0.000923410 0.001326278 43 6 -0.000704267 0.000725454 -0.000021280 44 6 0.000000367 -0.000808851 0.000954127 45 6 -0.000030746 0.000027145 0.000708944 46 6 0.000854911 -0.000014659 0.000156364 47 1 0.000093239 0.000053800 -0.000524641 48 1 0.000141706 0.000116045 0.000147290 49 1 0.000250838 0.000273793 -0.000344864 50 1 0.000003535 -0.000492566 -0.000298126 51 1 -0.000245534 0.000445250 0.000389514 52 8 -0.000133125 0.000376724 -0.001816768 53 8 -0.000955995 -0.000049469 -0.000435689 54 8 0.000075909 -0.000176434 -0.000458551 55 1 0.000005549 0.000021818 0.000210975 56 8 0.001694074 0.000791847 0.000668920 57 1 -0.000280577 -0.000189079 -0.000219899 58 6 -0.000625714 -0.000198692 -0.000069269 59 8 0.000199884 -0.000327106 0.000167212 60 8 -0.000071802 0.000120671 -0.000325471 61 6 0.000055944 0.000312479 0.000109883 62 1 0.000212801 -0.000227765 0.000286314 63 1 0.000153866 -0.000006471 -0.000333881 64 1 -0.000341529 0.000015154 0.000070034 65 6 0.002628564 0.000141875 -0.001060778 66 6 0.000008217 0.000578852 0.000974446 67 6 0.000149337 -0.000237475 0.000457103 68 6 -0.000306462 0.000647784 -0.000699037 69 6 0.000119581 -0.000297020 0.000578239 70 1 0.000753230 -0.000340436 -0.000022305 71 1 -0.000180837 0.000204239 -0.000382533 72 1 0.000471532 -0.000025128 0.000234995 73 1 -0.000281107 -0.000055942 0.000044151 74 1 -0.000095616 0.000356582 -0.000144115 75 8 -0.000715353 -0.000663434 0.000363163 76 8 -0.000250760 -0.000495286 -0.000027647 77 1 0.000664615 -0.000015678 0.000020542 78 8 -0.000576137 -0.000003236 -0.000762885 79 1 0.000320874 0.000024030 0.000500643 80 8 0.000427160 -0.000896002 0.000254300 81 1 0.000280896 0.000105665 0.000398502 82 6 -0.005467019 -0.000851728 -0.000941566 83 8 0.001359968 0.000772561 0.000104314 84 8 0.002604762 0.000569489 0.000624584 85 1 -0.000468692 0.000625063 -0.000443070 86 6 0.000026419 -0.000602161 0.000199841 87 1 -0.000341610 -0.000069145 -0.000212078 88 1 0.000279893 0.000187793 -0.000175332 89 1 0.000021652 0.000286217 0.000345963 ------------------------------------------------------------------- Cartesian Forces: Max 0.005467019 RMS 0.000852651 Leave Link 716 at Thu Mar 27 12:21:53 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 0.004854270 RMS 0.000669004 Search for a local minimum. Step number 19 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .66900D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 18 17 19 ITU= 0 -1 0 -1 1 1 0 1 0 0 1 0 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00275 0.00325 0.00345 0.00425 Eigenvalues --- 0.00525 0.00563 0.00582 0.00623 0.00673 Eigenvalues --- 0.00748 0.00762 0.01005 0.01091 0.01110 Eigenvalues --- 0.01219 0.01280 0.01298 0.01305 0.01351 Eigenvalues --- 0.01361 0.01377 0.01447 0.01460 0.01467 Eigenvalues --- 0.01528 0.01557 0.01564 0.01567 0.01591 Eigenvalues --- 0.01600 0.01705 0.01834 0.01930 0.02033 Eigenvalues --- 0.02138 0.02178 0.02200 0.02367 0.02559 Eigenvalues --- 0.02803 0.03011 0.03118 0.03220 0.03295 Eigenvalues --- 0.03434 0.03642 0.03794 0.03807 0.04049 Eigenvalues --- 0.04233 0.04320 0.04397 0.04555 0.04578 Eigenvalues --- 0.04643 0.04785 0.04808 0.04852 0.04941 Eigenvalues --- 0.04958 0.05003 0.05042 0.05179 0.05230 Eigenvalues --- 0.05275 0.05309 0.05369 0.05414 0.05637 Eigenvalues --- 0.05695 0.05794 0.05885 0.05941 0.05988 Eigenvalues --- 0.06263 0.06439 0.06572 0.06666 0.06826 Eigenvalues --- 0.06876 0.06912 0.06919 0.07013 0.07071 Eigenvalues --- 0.07242 0.07268 0.07324 0.07703 0.07716 Eigenvalues --- 0.07862 0.08267 0.08723 0.09172 0.09357 Eigenvalues --- 0.09613 0.09631 0.10227 0.10232 0.10262 Eigenvalues --- 0.10640 0.10664 0.10715 0.10722 0.10896 Eigenvalues --- 0.11354 0.11550 0.12396 0.12626 0.13024 Eigenvalues --- 0.13974 0.15509 0.15541 0.15737 0.15846 Eigenvalues --- 0.15949 0.15964 0.15985 0.15992 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16003 0.16008 0.16021 0.16025 Eigenvalues --- 0.16068 0.16099 0.16285 0.16324 0.16528 Eigenvalues --- 0.17052 0.17323 0.17881 0.18337 0.18654 Eigenvalues --- 0.18988 0.19086 0.19308 0.19875 0.19961 Eigenvalues --- 0.20101 0.20452 0.20722 0.20827 0.21214 Eigenvalues --- 0.21797 0.22830 0.23344 0.23810 0.24299 Eigenvalues --- 0.24751 0.24930 0.24969 0.24989 0.24997 Eigenvalues --- 0.25030 0.25069 0.25291 0.25583 0.25841 Eigenvalues --- 0.25965 0.26418 0.26727 0.26863 0.27400 Eigenvalues --- 0.27481 0.27647 0.27743 0.27792 0.27932 Eigenvalues --- 0.28053 0.28176 0.29678 0.30012 0.30097 Eigenvalues --- 0.30413 0.30429 0.30469 0.30525 0.30551 Eigenvalues --- 0.30612 0.30654 0.30718 0.30740 0.30858 Eigenvalues --- 0.30871 0.30915 0.30957 0.31013 0.31060 Eigenvalues --- 0.31117 0.31216 0.31297 0.31489 0.31616 Eigenvalues --- 0.31751 0.31772 0.31835 0.31921 0.31927 Eigenvalues --- 0.31935 0.31955 0.32043 0.32401 0.32812 Eigenvalues --- 0.33535 0.34678 0.36083 0.36801 0.38038 Eigenvalues --- 0.38506 0.38977 0.39440 0.40362 0.40686 Eigenvalues --- 0.40940 0.40999 0.41138 0.41281 0.41379 Eigenvalues --- 0.41803 0.42008 0.42290 0.42761 0.43044 Eigenvalues --- 0.43163 0.43685 0.43725 0.43770 0.44067 Eigenvalues --- 0.44162 0.44492 0.45805 0.47386 0.50169 Eigenvalues --- 0.50563 0.51850 0.52255 0.52612 0.53171 Eigenvalues --- 0.53337 0.53511 0.53756 0.53797 0.53848 Eigenvalues --- 0.53896 0.54092 0.54126 0.54310 0.55186 Eigenvalues --- 0.55548 0.59668 0.87623 0.89840 0.90294 Eigenvalues --- 0.90661 RFO step: Lambda=-2.27777832D-03 EMin= 1.71269698D-03 Quartic linear search produced a step of 0.00209. Iteration 1 RMS(Cart)= 0.07275766 RMS(Int)= 0.00103580 Iteration 2 RMS(Cart)= 0.00230791 RMS(Int)= 0.00018824 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00018824 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018824 ITry= 1 IFail=0 DXMaxC= 4.10D-01 DCOld= 1.00D+10 DXMaxT= 4.11D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52325 -0.00149 0.00000 -0.00384 -0.00385 2.51940 R2 2.61001 0.00170 0.00000 0.00435 0.00434 2.61435 R3 2.83757 0.00081 0.00000 0.00865 0.00865 2.84622 R4 2.89077 -0.00058 0.00000 -0.00333 -0.00334 2.88743 R5 2.06352 -0.00009 0.00000 0.00302 0.00303 2.06655 R6 2.68954 0.00114 0.00000 0.00690 0.00690 2.69644 R7 2.69121 -0.00276 0.00000 -0.00334 -0.00334 2.68787 R8 2.90319 -0.00001 0.00000 0.00138 0.00139 2.90459 R9 2.07072 -0.00052 0.00000 0.00119 0.00120 2.07191 R10 2.68146 -0.00006 0.00000 -0.00012 -0.00012 2.68134 R11 2.83327 0.00013 0.00000 0.00087 0.00088 2.83415 R12 2.08713 -0.00011 0.00000 0.00150 0.00150 2.08863 R13 2.68474 0.00013 0.00000 0.00044 0.00044 2.68517 R14 2.05048 -0.00018 0.00000 0.00100 0.00100 2.05148 R15 2.71213 -0.00105 0.00000 0.00095 0.00096 2.71309 R16 1.83676 0.00013 0.00000 0.00031 0.00031 1.83707 R17 1.83724 0.00006 0.00000 -0.00015 -0.00015 1.83709 R18 2.53066 -0.00122 -0.00001 -0.00604 -0.00605 2.52461 R19 2.29792 0.00225 0.00001 0.00695 0.00696 2.30488 R20 2.72002 0.00109 0.00000 0.00297 0.00297 2.72300 R21 2.06495 -0.00030 0.00000 0.00004 0.00005 2.06500 R22 2.06224 -0.00052 0.00000 0.00058 0.00058 2.06282 R23 2.06657 -0.00041 0.00000 0.00041 0.00041 2.06698 R24 2.91097 -0.00149 0.00000 -0.00434 -0.00436 2.90661 R25 2.07878 -0.00010 0.00000 0.00280 0.00280 2.08158 R26 2.71445 0.00071 0.00000 -0.00107 -0.00104 2.71341 R27 2.90920 0.00083 0.00000 -0.00026 -0.00026 2.90894 R28 2.89277 -0.00059 0.00000 -0.00004 -0.00004 2.89273 R29 2.06770 -0.00046 0.00000 0.00104 0.00105 2.06875 R30 2.70518 0.00127 0.00000 0.00434 0.00438 2.70955 R31 2.65545 -0.00177 0.00000 -0.00517 -0.00517 2.65028 R32 2.94587 0.00084 0.00000 0.00735 0.00734 2.95321 R33 2.06529 -0.00050 0.00000 0.00104 0.00104 2.06633 R34 2.68690 0.00077 0.00000 0.00326 0.00326 2.69016 R35 2.98106 -0.00160 0.00000 -0.01190 -0.01193 2.96913 R36 2.07712 -0.00016 0.00000 0.00239 0.00239 2.07952 R37 2.66166 -0.00141 0.00000 -0.00743 -0.00744 2.65422 R38 2.06431 -0.00035 0.00000 0.00132 0.00133 2.06564 R39 2.72524 -0.00193 0.00000 -0.00442 -0.00442 2.72082 R40 1.83596 0.00012 0.00000 0.00016 0.00016 1.83612 R41 1.84365 0.00205 0.00001 0.00910 0.00911 1.85276 R42 2.51510 0.00003 0.00000 -0.00232 -0.00233 2.51277 R43 2.28940 0.00027 0.00000 0.00225 0.00225 2.29165 R44 1.86069 0.00039 0.00000 0.00007 0.00007 1.86076 R45 2.91440 0.00038 0.00000 0.00025 0.00027 2.91466 R46 2.07659 -0.00047 0.00000 0.00076 0.00076 2.07735 R47 2.69166 0.00038 0.00000 0.00566 0.00565 2.69731 R48 2.88354 -0.00047 0.00000 -0.00367 -0.00367 2.87987 R49 2.91784 0.00108 0.00000 0.00610 0.00609 2.92393 R50 2.06645 -0.00041 0.00000 0.00153 0.00153 2.06798 R51 2.69049 -0.00019 0.00000 -0.00030 -0.00032 2.69017 R52 2.66006 -0.00087 0.00000 -0.00243 -0.00243 2.65763 R53 2.88868 0.00025 0.00000 0.00425 0.00426 2.89294 R54 2.07843 -0.00022 0.00000 0.00108 0.00108 2.07950 R55 2.68097 -0.00024 0.00000 -0.00273 -0.00274 2.67823 R56 2.95347 -0.00179 0.00000 -0.00349 -0.00347 2.95000 R57 2.07184 -0.00029 0.00000 0.00035 0.00035 2.07219 R58 2.68021 -0.00005 0.00000 -0.00139 -0.00139 2.67882 R59 2.05609 -0.00014 0.00000 0.00191 0.00191 2.05800 R60 2.72447 -0.00198 0.00000 -0.00660 -0.00660 2.71787 R61 1.84007 0.00001 0.00000 0.00128 0.00129 1.84136 R62 1.83956 -0.00033 0.00000 -0.00250 -0.00250 1.83706 R63 2.52664 -0.00044 0.00000 -0.00070 -0.00070 2.52593 R64 2.29492 -0.00027 0.00000 0.00175 0.00175 2.29667 R65 2.72733 0.00014 0.00000 -0.00030 -0.00030 2.72702 R66 2.05957 -0.00042 0.00000 0.00119 0.00119 2.06077 R67 2.06508 -0.00035 0.00000 0.00109 0.00109 2.06617 R68 2.06512 -0.00035 0.00000 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0.00000 -0.01097 -0.01108 0.55152 D107 2.68567 0.00097 0.00000 -0.00114 -0.00129 2.68438 D108 -1.53036 0.00111 0.00000 0.00253 0.00243 -1.52793 D109 -2.73775 -0.00062 0.00007 -0.00661 -0.00675 -2.74449 D110 1.38371 -0.00092 0.00006 -0.01647 -0.01628 1.36743 D111 -0.73362 0.00051 0.00007 0.00710 0.00725 -0.72636 D112 2.34749 0.00006 0.00000 -0.00686 -0.00687 2.34062 D113 -1.83181 0.00055 -0.00001 -0.01307 -0.01307 -1.84488 D114 0.29046 -0.00033 -0.00001 -0.01431 -0.01432 0.27613 D115 0.03392 -0.00085 -0.00007 -0.06148 -0.06154 -0.02762 D116 -3.12517 0.00018 -0.00002 -0.01580 -0.01582 -3.14098 D117 -2.71616 -0.00086 0.00000 -0.01685 -0.01685 -2.73302 D118 1.47395 0.00018 0.00000 -0.00802 -0.00802 1.46592 D119 -0.63432 -0.00004 0.00001 -0.00870 -0.00870 -0.64302 D120 1.47862 -0.00078 0.00001 -0.01483 -0.01481 1.46381 D121 -0.61445 0.00027 0.00000 -0.00600 -0.00598 -0.62043 D122 -2.72272 0.00005 0.00001 -0.00668 -0.00666 -2.72938 D123 -0.68873 -0.00070 0.00000 -0.01413 -0.01412 -0.70285 D124 -2.78180 0.00034 0.00000 -0.00529 -0.00529 -2.78709 D125 1.39312 0.00012 0.00001 -0.00597 -0.00596 1.38715 D126 1.16904 -0.00037 0.00001 0.01908 0.01906 1.18810 D127 -0.88733 -0.00016 0.00001 0.02035 0.02036 -0.86698 D128 -2.91736 -0.00014 0.00002 0.01977 0.01978 -2.89759 D129 2.38275 -0.00019 0.00000 0.00109 0.00107 2.38382 D130 -0.82552 -0.00010 0.00000 0.01842 0.01842 -0.80710 D131 -1.86464 0.00001 -0.00001 0.00446 0.00445 -1.86019 D132 1.21028 0.00010 0.00000 0.02180 0.02180 1.23207 D133 0.20707 0.00015 -0.00001 0.00476 0.00476 0.21183 D134 -3.00119 0.00024 -0.00001 0.02209 0.02210 -2.97909 D135 1.45769 0.00010 0.00001 0.01662 0.01663 1.47432 D136 -0.59948 -0.00001 0.00000 0.01246 0.01246 -0.58702 D137 -2.73455 -0.00013 0.00001 0.01534 0.01534 -2.71922 D138 -0.58765 0.00041 0.00001 0.01956 0.01959 -0.56806 D139 -2.64482 0.00030 0.00000 0.01540 0.01542 -2.62940 D140 1.50329 0.00018 0.00001 0.01828 0.01829 1.52158 D141 -2.72214 0.00019 0.00001 0.01889 0.01892 -2.70322 D142 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D160 2.95023 -0.00015 0.00001 0.01639 0.01638 2.96661 D161 -1.25564 -0.00007 0.00002 0.02123 0.02125 -1.23439 D162 -2.53238 -0.00023 -0.00001 0.00773 0.00773 -2.52465 D163 -0.44461 -0.00036 -0.00001 -0.00074 -0.00073 -0.44534 D164 1.63421 0.00007 -0.00002 0.00414 0.00413 1.63834 D165 1.65529 -0.00026 -0.00002 0.00084 0.00083 1.65611 D166 -2.54013 -0.00038 -0.00002 -0.00762 -0.00764 -2.54777 D167 -0.46131 0.00004 -0.00002 -0.00275 -0.00277 -0.46409 D168 -0.47514 0.00047 -0.00001 0.02157 0.02155 -0.45359 D169 1.61263 0.00035 -0.00001 0.01310 0.01309 1.62572 D170 -2.59174 0.00077 -0.00001 0.01798 0.01795 -2.57378 D171 2.49503 -0.00028 0.00001 -0.04480 -0.04477 2.45026 D172 0.39351 -0.00012 0.00000 -0.05271 -0.05266 0.34086 D173 -1.71329 0.00035 0.00001 -0.03869 -0.03875 -1.75204 D174 2.73701 -0.00022 -0.00002 -0.02784 -0.02784 2.70916 D175 -1.49767 0.00011 -0.00002 -0.01802 -0.01806 -1.51573 D176 0.65161 -0.00017 -0.00002 -0.02283 -0.02286 0.62875 D177 3.08430 0.00009 0.00000 0.01273 0.01272 3.09702 D178 0.01006 -0.00003 0.00000 -0.00490 -0.00489 0.00517 D179 -3.12937 -0.00001 0.00000 0.00225 0.00225 -3.12711 D180 -1.04074 0.00003 0.00000 0.00255 0.00255 -1.03819 D181 1.06810 0.00001 0.00000 0.00165 0.00165 1.06975 D182 -2.55462 -0.00017 -0.00001 0.00518 0.00519 -2.54943 D183 1.61725 0.00053 0.00000 0.00527 0.00526 1.62251 D184 -0.48846 0.00004 0.00000 0.00613 0.00613 -0.48233 D185 1.69523 -0.00043 0.00000 0.00260 0.00265 1.69787 D186 -0.41609 0.00028 0.00000 0.00270 0.00272 -0.41337 D187 -2.52179 -0.00022 0.00000 0.00355 0.00359 -2.51821 D188 -0.51162 -0.00009 0.00000 0.00817 0.00817 -0.50345 D189 -2.62293 0.00061 0.00000 0.00826 0.00824 -2.61469 D190 1.55455 0.00012 0.00000 0.00912 0.00911 1.56366 D191 -0.70735 -0.00013 0.00000 0.00139 0.00140 -0.70594 D192 -2.76755 -0.00008 0.00000 0.00370 0.00371 -2.76384 D193 1.46692 -0.00007 0.00001 0.00937 0.00938 1.47630 D194 -1.32784 0.00072 -0.00005 -0.01707 -0.01720 -1.34504 D195 1.82721 -0.00120 -0.00003 -0.14133 -0.14134 1.68586 D196 0.71927 0.00060 -0.00005 -0.01701 -0.01712 0.70216 D197 -2.40887 -0.00132 -0.00003 -0.14127 -0.14126 -2.55013 D198 2.74465 0.00070 -0.00006 -0.02096 -0.02103 2.72363 D199 -0.38349 -0.00123 -0.00003 -0.14522 -0.14517 -0.52866 D200 1.74144 -0.00006 0.00000 -0.01240 -0.01242 1.72903 D201 -0.35916 0.00001 0.00000 -0.01360 -0.01361 -0.37277 D202 -2.43895 -0.00010 0.00000 -0.00890 -0.00891 -2.44786 D203 -0.34002 0.00021 0.00000 -0.00986 -0.00988 -0.34991 D204 -2.44063 0.00027 0.00000 -0.01107 -0.01108 -2.45170 D205 1.76277 0.00017 0.00000 -0.00637 -0.00638 1.75639 D206 -2.43516 -0.00020 0.00000 -0.01263 -0.01264 -2.44780 D207 1.74742 -0.00014 0.00000 -0.01383 -0.01383 1.73359 D208 -0.33237 -0.00024 0.00000 -0.00913 -0.00914 -0.34151 D209 1.12581 -0.00039 0.00000 0.00004 0.00001 1.12581 D210 -0.98535 -0.00017 0.00000 0.00335 0.00333 -0.98202 D211 -3.02262 -0.00016 0.00000 0.00273 0.00271 -3.01991 D212 0.61298 -0.00026 0.00001 -0.00945 -0.00945 0.60354 D213 2.75015 -0.00038 0.00001 -0.01161 -0.01160 2.73855 D214 -1.49263 -0.00039 0.00001 -0.01231 -0.01229 -1.50492 D215 -0.72530 0.00019 0.00000 0.01649 0.01650 -0.70880 D216 1.27923 0.00019 0.00001 0.02377 0.02378 1.30301 D217 -3.00450 0.00055 0.00001 0.02674 0.02676 -2.97774 D218 1.36700 0.00006 0.00000 0.01773 0.01773 1.38473 D219 -2.91166 0.00006 0.00001 0.02501 0.02501 -2.88665 D220 -0.91220 0.00041 0.00001 0.02798 0.02799 -0.88421 D221 -2.81828 0.00004 0.00000 0.01822 0.01822 -2.80006 D222 -0.81375 0.00004 0.00001 0.02550 0.02550 -0.78826 D223 1.18570 0.00039 0.00001 0.02847 0.02848 1.21418 D224 -2.73734 -0.00040 -0.00002 -0.05006 -0.05006 -2.78740 D225 -0.61994 -0.00023 -0.00001 -0.04520 -0.04522 -0.66517 D226 1.47642 -0.00034 -0.00001 -0.04497 -0.04499 1.43143 D227 -0.93045 -0.00044 -0.00001 -0.02296 -0.02295 -0.95340 D228 1.12255 -0.00022 0.00000 -0.01354 -0.01355 1.10900 D229 -3.05917 -0.00006 0.00000 -0.01898 -0.01898 -3.07815 D230 -2.94152 -0.00034 -0.00001 -0.02773 -0.02773 -2.96925 D231 -0.88852 -0.00012 0.00000 -0.01831 -0.01833 -0.90684 D232 1.21295 0.00005 -0.00001 -0.02375 -0.02376 1.18919 D233 1.30725 -0.00070 -0.00001 -0.03157 -0.03157 1.27569 D234 -2.92293 -0.00048 0.00000 -0.02216 -0.02217 -2.94510 D235 -0.82146 -0.00032 -0.00001 -0.02760 -0.02760 -0.84906 D236 1.16314 -0.00035 0.00001 -0.00284 -0.00284 1.16030 D237 -1.05995 -0.00005 0.00001 0.00566 0.00568 -1.05426 D238 -3.10382 -0.00026 0.00001 -0.00014 -0.00013 -3.10395 D239 3.10400 -0.00075 0.00002 -0.04322 -0.04310 3.06091 D240 -0.05073 0.00111 0.00000 0.07815 0.07805 0.02733 D241 -1.05994 -0.00004 0.00000 -0.00556 -0.00556 -1.06550 D242 1.04573 0.00000 0.00000 -0.00483 -0.00483 1.04089 D243 3.13576 -0.00006 0.00000 -0.00558 -0.00558 3.13018 Item Value Threshold Converged? Maximum Force 0.004854 0.000450 NO RMS Force 0.000669 0.000300 NO Maximum Displacement 0.410273 0.001800 NO RMS Displacement 0.072414 0.001200 NO Predicted change in Energy=-1.369636D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 12:21:53 2014, MaxMem= 1048576000 cpu: 4.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.993169 -0.606662 -0.316035 2 6 0 5.512111 0.896412 0.785793 3 6 0 5.807287 1.902152 -0.325971 4 6 0 5.986512 1.190582 -1.676542 5 6 0 6.795000 -0.062475 -1.516886 6 1 0 6.746645 2.410811 -0.079017 7 1 0 4.987297 0.887464 -2.038865 8 1 0 7.135536 -0.578278 -2.409357 9 1 0 5.470244 1.358955 1.775842 10 8 0 6.562929 -0.064121 0.881667 11 8 0 4.266284 0.294123 0.456755 12 8 0 4.817538 2.915617 -0.407059 13 1 0 3.957369 2.462800 -0.417938 14 8 0 6.607806 2.051439 -2.620983 15 1 0 6.058742 2.853062 -2.652482 16 6 0 7.562962 -1.981770 -0.085999 17 8 0 8.697109 -2.130517 0.604214 18 8 0 6.972904 -2.974846 -0.477504 19 6 0 9.476641 -0.988616 1.010069 20 1 0 9.103600 -0.604168 1.962510 21 1 0 10.497536 -1.357823 1.124290 22 1 0 9.446399 -0.202215 0.250426 23 6 0 2.635392 -0.427397 2.126064 24 6 0 1.429661 -0.610705 0.009303 25 6 0 1.973751 -2.037463 -0.098308 26 6 0 3.476579 -2.038085 0.330366 27 6 0 3.840323 -0.820775 1.254756 28 1 0 2.495160 -1.218086 2.880056 29 1 0 1.930934 -2.390031 -1.132477 30 1 0 3.610754 -2.946844 0.936262 31 1 0 4.659161 -1.102326 1.921899 32 1 0 2.091107 0.069517 -0.536799 33 8 0 1.401701 -0.284891 1.405349 34 8 0 0.157389 -0.347329 -0.518778 35 8 0 1.201190 -2.947883 0.676831 36 1 0 1.007671 -2.514619 1.524714 37 8 0 4.253846 -2.067005 -0.839161 38 1 0 5.149736 -2.422654 -0.659858 39 6 0 2.892596 0.878683 2.899099 40 8 0 1.936653 1.799917 2.824211 41 8 0 3.901526 1.025254 3.555753 42 6 0 -2.052772 0.329538 0.205123 43 6 0 -3.670393 -0.706643 -1.216382 44 6 0 -3.141581 -2.018761 -0.589665 45 6 0 -1.611771 -2.029805 -0.645714 46 6 0 -1.026703 -0.820692 0.149705 47 1 0 -2.728844 0.113785 1.044654 48 1 0 -3.527787 -2.850923 -1.197356 49 1 0 -1.226634 -2.952914 -0.196301 50 1 0 -0.793360 -1.114577 1.172060 51 1 0 -3.747808 -0.797661 -2.304165 52 8 0 -2.797518 0.398929 -1.010560 53 8 0 -4.932595 -0.473179 -0.641763 54 8 0 -3.528268 -2.158979 0.766593 55 1 0 -4.486826 -1.990526 0.814097 56 8 0 -1.252004 -1.976452 -2.015836 57 1 0 -0.482222 -1.385783 -2.075701 58 6 0 -1.422183 1.682817 0.510835 59 8 0 -1.906335 2.664633 -0.256179 60 8 0 -0.606945 1.852708 1.396042 61 6 0 -1.397908 3.987806 0.014359 62 1 0 -1.914690 4.639356 -0.691073 63 1 0 -1.618219 4.273341 1.046537 64 1 0 -0.317023 4.016433 -0.146960 65 6 0 -7.316362 -0.139883 -0.894294 66 6 0 -6.905964 1.274533 1.015740 67 6 0 -5.823112 2.120204 0.287983 68 6 0 -5.761744 1.776549 -1.209454 69 6 0 -5.902712 0.264767 -1.405196 70 1 0 -8.001483 -0.118948 -1.749358 71 1 0 -4.846711 1.912864 0.750618 72 1 0 -6.641918 2.235820 -1.678685 73 1 0 -5.796188 -0.002220 -2.464501 74 1 0 -6.452672 0.420811 1.529147 75 8 0 -7.850735 0.766097 0.045299 76 8 0 -7.598067 2.012133 1.948839 77 1 0 -7.670035 2.915456 1.587776 78 8 0 -6.146187 3.498310 0.452978 79 1 0 -5.678657 3.979183 -0.249584 80 8 0 -4.645870 2.377745 -1.837319 81 1 0 -3.832111 1.972972 -1.474258 82 6 0 -7.286016 -1.577386 -0.353629 83 8 0 -7.284211 -2.453805 -1.379754 84 8 0 -7.158061 -1.896738 0.807523 85 1 0 1.201612 1.495043 2.244260 86 6 0 -7.152148 -3.840259 -1.013440 87 1 0 -6.203130 -4.010036 -0.495090 88 1 0 -7.975598 -4.140587 -0.359474 89 1 0 -7.181974 -4.394241 -1.953099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1300848 0.0238936 0.0223251 Leave Link 202 at Thu Mar 27 12:21:53 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7834.1200895288 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 12:21:54 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= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 744 744 744 744 744 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 12:21:59 2014, MaxMem= 1048576000 cpu: 42.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 12:21:59 2014, MaxMem= 1048576000 cpu: 2.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.007477 0.003229 -0.000460 Rot= 1.000000 -0.000268 0.000278 -0.000255 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= -2856.85925216146 Leave Link 401 at Thu Mar 27 12:22:11 2014, MaxMem= 1048576000 cpu: 92.3 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.93429741692 DIIS: error= 3.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93429741692 IErMin= 1 ErrMin= 3.12D-03 ErrMax= 3.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-02 BMatP= 1.61D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.400 Goal= None Shift= 0.000 GapD= 1.400 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.72D-04 MaxDP=3.05D-02 OVMax= 2.73D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.72D-04 CP: 1.00D+00 E= -2856.96320653164 Delta-E= -0.028909114726 Rises=F Damp=F DIIS: error= 3.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96320653164 IErMin= 2 ErrMin= 3.72D-04 ErrMax= 3.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-04 BMatP= 1.61D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.72D-03 Coeff-Com: -0.548D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.546D-01 0.105D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.61D-05 MaxDP=3.98D-03 DE=-2.89D-02 OVMax= 6.10D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.24D-05 CP: 1.00D+00 1.07D+00 E= -2856.96324799071 Delta-E= -0.000041459072 Rises=F Damp=F DIIS: error= 5.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96324799071 IErMin= 2 ErrMin= 3.72D-04 ErrMax= 5.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-04 BMatP= 3.51D-04 IDIUse=3 WtCom= 3.04D-01 WtEn= 6.96D-01 Coeff-Com: -0.460D-01 0.621D+00 0.425D+00 Coeff-En: 0.000D+00 0.464D+00 0.536D+00 Coeff: -0.140D-01 0.512D+00 0.502D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.35D-05 MaxDP=4.21D-03 DE=-4.15D-05 OVMax= 6.52D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.77D-05 CP: 1.00D+00 1.08D+00 3.36D-01 E= -2856.96354518126 Delta-E= -0.000297190549 Rises=F Damp=F DIIS: error= 3.17D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96354518126 IErMin= 4 ErrMin= 3.17D-04 ErrMax= 3.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 3.51D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.17D-03 Coeff-Com: -0.170D-01 0.191D+00 0.347D+00 0.479D+00 Coeff-En: 0.000D+00 0.000D+00 0.255D+00 0.745D+00 Coeff: -0.170D-01 0.191D+00 0.346D+00 0.480D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=2.28D-03 DE=-2.97D-04 OVMax= 3.09D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.00D-06 CP: 1.00D+00 1.08D+00 5.33D-01 5.73D-01 E= -2856.96365272169 Delta-E= -0.000107540429 Rises=F Damp=F DIIS: error= 7.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96365272169 IErMin= 5 ErrMin= 7.46D-05 ErrMax= 7.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-06 BMatP= 1.52D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-02 0.572D-01 0.185D+00 0.321D+00 0.443D+00 Coeff: -0.603D-02 0.572D-01 0.185D+00 0.321D+00 0.443D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=5.25D-04 DE=-1.08D-04 OVMax= 5.74D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96391300764 Delta-E= -0.000260285951 Rises=F Damp=F DIIS: error= 7.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96391300764 IErMin= 1 ErrMin= 7.42D-05 ErrMax= 7.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-06 BMatP= 7.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=5.25D-04 DE=-2.60D-04 OVMax= 2.46D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -2856.96391909439 Delta-E= -0.000006086750 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96391909439 IErMin= 2 ErrMin= 2.11D-05 ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-07 BMatP= 7.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D+00 0.875D+00 Coeff: 0.125D+00 0.875D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=3.84D-04 DE=-6.09D-06 OVMax= 3.98D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.41D-06 CP: 1.00D+00 1.01D+00 E= -2856.96391792725 Delta-E= 0.000001167142 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96391909439 IErMin= 2 ErrMin= 2.11D-05 ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-06 BMatP= 7.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-02 0.635D+00 0.370D+00 Coeff: -0.421D-02 0.635D+00 0.370D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=2.80D-04 DE= 1.17D-06 OVMax= 2.97D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.81D-07 CP: 1.00D+00 1.01D+00 3.89D-01 E= -2856.96391968796 Delta-E= -0.000001760713 Rises=F Damp=F DIIS: error= 4.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96391968796 IErMin= 4 ErrMin= 4.56D-06 ErrMax= 4.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-08 BMatP= 7.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-02 0.375D+00 0.229D+00 0.402D+00 Coeff: -0.557D-02 0.375D+00 0.229D+00 0.402D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=2.59D-05 DE=-1.76D-06 OVMax= 3.99D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.01D+00 3.94D-01 5.38D-01 E= -2856.96391971532 Delta-E= -0.000000027356 Rises=F Damp=F DIIS: error= 7.71D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96391971532 IErMin= 5 ErrMin= 7.71D-07 ErrMax= 7.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 3.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-02 0.123D+00 0.765D-01 0.193D+00 0.609D+00 Coeff: -0.228D-02 0.123D+00 0.765D-01 0.193D+00 0.609D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.38D-08 MaxDP=5.00D-06 DE=-2.74D-08 OVMax= 6.60D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.84D-08 CP: 1.00D+00 1.01D+00 3.91D-01 5.59D-01 8.49D-01 E= -2856.96391971635 Delta-E= -0.000000001028 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96391971635 IErMin= 6 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-03 0.215D-01 0.138D-01 0.504D-01 0.284D+00 0.631D+00 Coeff: -0.530D-03 0.215D-01 0.138D-01 0.504D-01 0.284D+00 0.631D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=1.40D-06 DE=-1.03D-09 OVMax= 2.59D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.01D+00 3.92D-01 5.71D-01 8.83D-01 CP: 7.54D-01 E= -2856.96391971607 Delta-E= 0.000000000276 Rises=F Damp=F DIIS: error= 9.29D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96391971635 IErMin= 7 ErrMin= 9.29D-08 ErrMax= 9.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-04-0.316D-02-0.169D-02 0.438D-02 0.872D-01 0.376D+00 Coeff-Com: 0.537D+00 Coeff: -0.228D-04-0.316D-02-0.169D-02 0.438D-02 0.872D-01 0.376D+00 Coeff: 0.537D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.75D-09 MaxDP=7.20D-07 DE= 2.76D-10 OVMax= 1.76D-06 SCF Done: E(RB3LYP) = -2856.96391972 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0087 KE= 2.832431641170D+03 PE=-2.235975645815D+04 EE= 8.836240807735D+03 Leave Link 502 at Thu Mar 27 12:28:35 2014, MaxMem= 1048576000 cpu: 3063.3 (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 Thu Mar 27 12:28:36 2014, MaxMem= 1048576000 cpu: 6.2 (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 Thu Mar 27 12:28:36 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 Thu Mar 27 12:30:35 2014, MaxMem= 1048576000 cpu: 948.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.38851498D-01 1.99359658D-01-1.24213471D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000527010 -0.000603428 0.000458836 2 6 -0.002228686 0.000827593 0.001024034 3 6 0.000209205 0.000492946 -0.000016555 4 6 -0.000739405 0.000278750 0.000067279 5 6 0.001330047 -0.000068644 -0.000472452 6 1 -0.000775053 -0.000404000 -0.000471061 7 1 0.000321369 0.000118161 0.000478891 8 1 -0.000195541 0.000226085 0.000283191 9 1 0.000106958 -0.001007453 -0.000851831 10 8 -0.000426596 -0.001425095 0.000130903 11 8 0.000614614 0.001063540 -0.000158881 12 8 0.000278511 0.000319923 -0.000300112 13 1 0.000039225 -0.000183809 0.000170267 14 8 0.000373957 -0.000330832 -0.000126453 15 1 -0.000130992 0.000026967 0.000167550 16 6 0.001037117 -0.003249769 0.000076979 17 8 0.000516102 0.001320174 -0.000872601 18 8 -0.000898710 0.002787814 0.000637371 19 6 -0.000210104 0.000786036 -0.000295585 20 1 -0.000040473 0.000063848 -0.000224754 21 1 -0.000875303 0.000338693 0.000113420 22 1 0.000166135 -0.000311318 0.000466900 23 6 0.000364381 0.000066139 0.000731468 24 6 0.001541716 -0.000283943 0.002192678 25 6 0.001169591 -0.000726493 -0.001850620 26 6 0.000599597 -0.000434362 0.000184484 27 6 0.000430118 0.000842320 0.001146196 28 1 0.000540693 0.000691407 -0.000439586 29 1 0.000201998 -0.000045870 0.000755445 30 1 -0.000517589 0.000038557 -0.000754557 31 1 -0.001121549 0.000061422 0.000169822 32 1 0.000089886 0.000174430 0.000261339 33 8 0.000766690 -0.000152733 -0.000987030 34 8 -0.000158020 -0.000906897 -0.001322343 35 8 -0.000345589 0.001244365 -0.000315125 36 1 0.000087498 -0.000399671 0.000167612 37 8 -0.001261945 -0.000797391 -0.000454593 38 1 -0.001834323 -0.000934251 -0.000738663 39 6 0.000873144 0.000214311 0.002903705 40 8 0.000302344 0.000824672 -0.000814461 41 8 -0.000697469 -0.000592704 -0.001490080 42 6 -0.001085239 0.000247974 0.001254636 43 6 -0.000286394 -0.000167940 -0.001086863 44 6 0.000250136 0.000449231 -0.000483615 45 6 0.001199819 -0.001729518 0.000307245 46 6 -0.000137947 0.000222791 0.001007201 47 1 0.000059877 -0.000110018 -0.000843709 48 1 0.000706748 0.000361245 0.000101865 49 1 -0.001050643 0.000561841 0.000358972 50 1 0.000255826 0.000293257 -0.000921129 51 1 -0.000117894 0.000031667 0.000858017 52 8 0.001371500 -0.000024107 0.000983985 53 8 -0.000086106 -0.000958996 -0.000403092 54 8 0.000091320 -0.000562544 0.000430641 55 1 0.000396935 0.000254681 0.000054034 56 8 -0.001654722 0.000057292 -0.001070289 57 1 0.000470106 0.000279150 0.000490577 58 6 0.002887633 0.000086023 -0.000158849 59 8 -0.000479283 -0.000239215 0.000364305 60 8 -0.001703926 0.000129823 -0.000779533 61 6 -0.000129382 0.000436359 0.000197753 62 1 0.000565317 -0.000352503 0.000615881 63 1 0.000207713 -0.000044660 -0.000709674 64 1 -0.000649891 0.000097399 0.000036589 65 6 -0.005426037 -0.000788902 0.000380745 66 6 0.000681758 -0.000997495 0.001408638 67 6 0.000178057 0.000342258 0.000043541 68 6 -0.000990220 0.001348228 0.000393113 69 6 0.000900055 -0.001039267 -0.000547467 70 1 0.000644591 0.000447931 0.000448157 71 1 -0.000405870 0.000113108 -0.000657303 72 1 0.000801439 -0.000514298 0.000761959 73 1 0.000024659 0.000313017 0.000646973 74 1 -0.000532210 0.001049506 -0.000504146 75 8 0.000014063 0.000548433 -0.000325913 76 8 -0.000252578 0.000199816 -0.000351742 77 1 0.000267241 -0.000292746 0.000352664 78 8 -0.000517601 -0.000197860 -0.000342382 79 1 0.000522414 -0.000166307 -0.000301459 80 8 -0.000634849 0.000188384 -0.000340223 81 1 0.000046576 -0.000147675 -0.000299635 82 6 0.011537638 -0.001136701 -0.001080127 83 8 -0.003430954 0.000707851 -0.000182522 84 8 -0.003963593 0.000886797 -0.000161920 85 1 -0.000651793 -0.000241961 0.000322290 86 6 0.000055751 -0.000336862 -0.000095373 87 1 -0.000583451 0.000122757 -0.000230363 88 1 0.000651409 -0.000011619 -0.000384461 89 1 -0.000048556 0.000334883 0.000810981 ------------------------------------------------------------------- Cartesian Forces: Max 0.011537638 RMS 0.001132040 Leave Link 716 at Thu Mar 27 12:30:35 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 0.004318043 RMS 0.000818765 Search for a local minimum. Step number 20 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .81876D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 17 19 20 DE= -1.56D-04 DEPred=-1.37D-03 R= 1.14D-01 Trust test= 1.14D-01 RLast= 4.51D-01 DXMaxT set to 4.11D-01 ITU= 0 0 -1 0 -1 1 1 0 1 0 0 1 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00181 0.00274 0.00326 0.00349 0.00449 Eigenvalues --- 0.00523 0.00558 0.00576 0.00626 0.00672 Eigenvalues --- 0.00756 0.00778 0.00973 0.01096 0.01137 Eigenvalues --- 0.01250 0.01280 0.01299 0.01318 0.01361 Eigenvalues --- 0.01381 0.01440 0.01451 0.01455 0.01492 Eigenvalues --- 0.01546 0.01558 0.01565 0.01574 0.01595 Eigenvalues --- 0.01688 0.01725 0.01940 0.02019 0.02108 Eigenvalues --- 0.02166 0.02198 0.02291 0.02439 0.02580 Eigenvalues --- 0.02839 0.03036 0.03111 0.03218 0.03359 Eigenvalues --- 0.03419 0.03697 0.03803 0.03849 0.04164 Eigenvalues --- 0.04259 0.04326 0.04478 0.04533 0.04570 Eigenvalues --- 0.04642 0.04787 0.04805 0.04851 0.04936 Eigenvalues --- 0.04944 0.05002 0.05057 0.05181 0.05216 Eigenvalues --- 0.05286 0.05297 0.05351 0.05458 0.05659 Eigenvalues --- 0.05680 0.05789 0.05879 0.05960 0.06036 Eigenvalues --- 0.06257 0.06445 0.06586 0.06701 0.06811 Eigenvalues --- 0.06862 0.06924 0.06939 0.07056 0.07100 Eigenvalues --- 0.07189 0.07273 0.07347 0.07714 0.07730 Eigenvalues --- 0.07897 0.08174 0.08746 0.09108 0.09353 Eigenvalues --- 0.09633 0.09664 0.10236 0.10243 0.10269 Eigenvalues --- 0.10596 0.10680 0.10726 0.10731 0.10869 Eigenvalues --- 0.11410 0.11623 0.12437 0.12542 0.13108 Eigenvalues --- 0.14154 0.15489 0.15713 0.15853 0.15867 Eigenvalues --- 0.15960 0.15983 0.15989 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16006 0.16013 0.16026 0.16053 Eigenvalues --- 0.16077 0.16114 0.16279 0.16311 0.16481 Eigenvalues --- 0.17074 0.17356 0.18221 0.18534 0.18677 Eigenvalues --- 0.19050 0.19294 0.19341 0.19943 0.20050 Eigenvalues --- 0.20318 0.20558 0.20703 0.20845 0.21133 Eigenvalues --- 0.21730 0.22780 0.23345 0.23849 0.24164 Eigenvalues --- 0.24563 0.24930 0.24943 0.24976 0.24998 Eigenvalues --- 0.25034 0.25061 0.25222 0.25495 0.25847 Eigenvalues --- 0.25964 0.26543 0.26858 0.26928 0.27268 Eigenvalues --- 0.27608 0.27637 0.27778 0.27857 0.27958 Eigenvalues --- 0.28138 0.28236 0.28678 0.29743 0.30111 Eigenvalues --- 0.30409 0.30431 0.30468 0.30527 0.30581 Eigenvalues --- 0.30596 0.30637 0.30692 0.30737 0.30789 Eigenvalues --- 0.30874 0.30913 0.30967 0.31004 0.31050 Eigenvalues --- 0.31098 0.31223 0.31301 0.31474 0.31612 Eigenvalues --- 0.31749 0.31770 0.31820 0.31920 0.31926 Eigenvalues --- 0.31933 0.31950 0.31981 0.32361 0.32813 Eigenvalues --- 0.33533 0.35079 0.35983 0.36772 0.38052 Eigenvalues --- 0.38388 0.38835 0.39428 0.40368 0.40723 Eigenvalues --- 0.40936 0.41018 0.41128 0.41258 0.41315 Eigenvalues --- 0.41476 0.41980 0.42290 0.42758 0.43043 Eigenvalues --- 0.43179 0.43571 0.43683 0.43735 0.43960 Eigenvalues --- 0.44158 0.44485 0.45664 0.47403 0.50012 Eigenvalues --- 0.50787 0.51478 0.51994 0.52399 0.52784 Eigenvalues --- 0.53172 0.53514 0.53710 0.53803 0.53864 Eigenvalues --- 0.53899 0.54012 0.54100 0.54131 0.54350 Eigenvalues --- 0.55253 0.56292 0.87683 0.89846 0.90303 Eigenvalues --- 0.90636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-6.82215761D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 1.56D-04 SmlDif= 1.00D-05 RMS Error= 0.1999929070D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.53330 0.46670 Iteration 1 RMS(Cart)= 0.07164357 RMS(Int)= 0.00087763 Iteration 2 RMS(Cart)= 0.00219521 RMS(Int)= 0.00004660 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00004659 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004659 ITry= 1 IFail=0 DXMaxC= 4.07D-01 DCOld= 1.00D+10 DXMaxT= 4.11D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51940 0.00000 0.00180 -0.00307 -0.00127 2.51814 R2 2.61435 -0.00067 -0.00203 0.00222 0.00020 2.61455 R3 2.84622 -0.00171 -0.00404 0.00206 -0.00198 2.84424 R4 2.88743 0.00037 0.00156 -0.00081 0.00076 2.88818 R5 2.06655 -0.00120 -0.00141 -0.00363 -0.00504 2.06151 R6 2.69644 0.00026 -0.00322 0.00364 0.00042 2.69686 R7 2.68787 -0.00133 0.00156 -0.00662 -0.00506 2.68280 R8 2.90459 -0.00023 -0.00065 -0.00074 -0.00140 2.90319 R9 2.07191 -0.00096 -0.00056 -0.00385 -0.00440 2.06751 R10 2.68134 -0.00012 0.00006 0.00014 0.00020 2.68154 R11 2.83415 0.00042 -0.00041 0.00098 0.00057 2.83472 R12 2.08863 -0.00048 -0.00070 -0.00181 -0.00251 2.08612 R13 2.68517 -0.00010 -0.00020 0.00037 0.00017 2.68534 R14 2.05148 -0.00040 -0.00047 -0.00141 -0.00188 2.04960 R15 2.71309 0.00038 -0.00045 -0.00151 -0.00195 2.71113 R16 1.83707 0.00005 -0.00015 0.00040 0.00026 1.83733 R17 1.83709 0.00009 0.00007 0.00023 0.00031 1.83739 R18 2.52461 -0.00105 0.00282 -0.00575 -0.00293 2.52168 R19 2.30488 -0.00204 -0.00325 0.00139 -0.00186 2.30302 R20 2.72300 0.00019 -0.00139 0.00267 0.00128 2.72427 R21 2.06500 -0.00016 -0.00002 -0.00206 -0.00208 2.06292 R22 2.06282 -0.00092 -0.00027 -0.00367 -0.00395 2.05888 R23 2.06698 -0.00055 -0.00019 -0.00256 -0.00276 2.06423 R24 2.90661 -0.00126 0.00203 -0.00769 -0.00560 2.90101 R25 2.08158 -0.00087 -0.00131 -0.00204 -0.00335 2.07824 R26 2.71341 -0.00085 0.00049 -0.00082 -0.00032 2.71309 R27 2.90894 0.00061 0.00012 0.00238 0.00250 2.91144 R28 2.89273 -0.00121 0.00002 -0.00294 -0.00285 2.88989 R29 2.06875 0.00003 -0.00049 -0.00213 -0.00262 2.06613 R30 2.70955 -0.00019 -0.00204 0.00300 0.00092 2.71047 R31 2.65028 -0.00007 0.00241 -0.00556 -0.00315 2.64713 R32 2.95321 -0.00236 -0.00343 -0.00018 -0.00365 2.94956 R33 2.06633 -0.00071 -0.00049 -0.00348 -0.00396 2.06237 R34 2.69016 -0.00048 -0.00152 0.00175 0.00022 2.69038 R35 2.96913 0.00351 0.00557 -0.00080 0.00470 2.97383 R36 2.07952 -0.00051 -0.00112 -0.00188 -0.00300 2.07652 R37 2.65422 -0.00068 0.00347 -0.00495 -0.00148 2.65275 R38 2.06564 -0.00075 -0.00062 -0.00317 -0.00379 2.06185 R39 2.72082 -0.00056 0.00206 -0.00540 -0.00334 2.71748 R40 1.83612 -0.00005 -0.00008 0.00020 0.00013 1.83625 R41 1.85276 -0.00147 -0.00425 0.00390 -0.00035 1.85241 R42 2.51277 0.00068 0.00109 -0.00092 0.00016 2.51294 R43 2.29165 -0.00146 -0.00105 -0.00125 -0.00230 2.28935 R44 1.86076 0.00037 -0.00003 0.00119 0.00116 1.86192 R45 2.91466 0.00005 -0.00012 0.00012 -0.00001 2.91465 R46 2.07735 -0.00066 -0.00036 -0.00319 -0.00354 2.07381 R47 2.69731 -0.00033 -0.00264 0.00058 -0.00206 2.69525 R48 2.87987 0.00031 0.00171 -0.00018 0.00154 2.88141 R49 2.92393 0.00010 -0.00284 0.00486 0.00202 2.92595 R50 2.06798 -0.00085 -0.00071 -0.00315 -0.00387 2.06411 R51 2.69017 0.00077 0.00015 -0.00045 -0.00029 2.68988 R52 2.65763 0.00012 0.00113 -0.00207 -0.00093 2.65670 R53 2.89294 -0.00144 -0.00199 -0.00120 -0.00319 2.88975 R54 2.07950 -0.00058 -0.00050 -0.00231 -0.00281 2.07669 R55 2.67823 0.00036 0.00128 -0.00059 0.00069 2.67892 R56 2.95000 0.00016 0.00162 -0.00301 -0.00139 2.94861 R57 2.07219 -0.00069 -0.00016 -0.00325 -0.00342 2.06877 R58 2.67882 0.00027 0.00065 -0.00010 0.00055 2.67937 R59 2.05800 -0.00089 -0.00089 -0.00274 -0.00363 2.05438 R60 2.71787 0.00109 0.00308 -0.00388 -0.00080 2.71707 R61 1.84136 -0.00034 -0.00060 0.00035 -0.00025 1.84111 R62 1.83706 0.00051 0.00117 -0.00025 0.00092 1.83798 R63 2.52593 -0.00019 0.00033 -0.00213 -0.00181 2.52413 R64 2.29667 -0.00169 -0.00082 -0.00131 -0.00213 2.29454 R65 2.72702 0.00015 0.00014 0.00048 0.00063 2.72765 R66 2.06077 -0.00088 -0.00056 -0.00322 -0.00377 2.05700 R67 2.06617 -0.00072 -0.00051 -0.00248 -0.00299 2.06318 R68 2.06591 -0.00064 -0.00037 -0.00252 -0.00289 2.06302 R69 2.94165 0.00003 0.00347 -0.00482 -0.00134 2.94031 R70 2.07092 -0.00075 -0.00056 -0.00366 -0.00421 2.06671 R71 2.66524 0.00045 -0.00183 0.00287 0.00104 2.66629 R72 2.90284 -0.00091 -0.00072 -0.00091 -0.00164 2.90120 R73 2.93812 0.00028 0.00119 0.00027 0.00145 2.93956 R74 2.06828 -0.00128 -0.00097 -0.00411 -0.00508 2.06320 R75 2.73381 0.00041 -0.00049 0.00163 0.00116 2.73497 R76 2.60051 -0.00005 0.00014 -0.00108 -0.00093 2.59958 R77 2.90562 -0.00076 -0.00241 0.00083 -0.00159 2.90403 R78 2.07903 -0.00066 -0.00064 -0.00240 -0.00303 2.07599 R79 2.69296 -0.00043 -0.00037 -0.00018 -0.00055 2.69242 R80 2.89299 0.00068 -0.00058 0.00028 -0.00030 2.89269 R81 2.07510 -0.00118 -0.00089 -0.00401 -0.00490 2.07020 R82 2.67303 -0.00016 0.00103 -0.00013 0.00090 2.67393 R83 2.07419 -0.00070 -0.00112 -0.00197 -0.00309 2.07110 R84 1.84337 -0.00042 -0.00035 -0.00006 -0.00041 1.84296 R85 1.83549 0.00039 0.00084 -0.00005 0.00080 1.83628 R86 1.84948 -0.00001 -0.00014 0.00051 0.00037 1.84985 R87 2.55011 -0.00049 0.00068 -0.00227 -0.00159 2.54852 R88 2.28855 -0.00081 -0.00160 0.00001 -0.00159 2.28695 R89 2.72139 -0.00007 -0.00069 0.00083 0.00014 2.72153 R90 2.06849 -0.00063 -0.00025 -0.00260 -0.00285 2.06564 R91 2.06659 -0.00072 -0.00037 -0.00269 -0.00305 2.06354 R92 2.06209 -0.00087 -0.00050 -0.00320 -0.00370 2.05839 A1 2.18155 0.00015 -0.00003 0.00116 0.00115 2.18270 A2 2.17300 0.00102 -0.00534 0.00685 0.00150 2.17451 A3 1.92140 -0.00111 0.00530 -0.00825 -0.00296 1.91844 A4 1.96896 0.00074 0.00155 0.00186 0.00341 1.97237 A5 1.92806 -0.00047 0.00389 -0.00332 0.00058 1.92864 A6 1.85418 -0.00092 -0.00079 0.00069 -0.00011 1.85407 A7 1.82564 -0.00058 -0.00102 0.00167 0.00067 1.82630 A8 1.93371 -0.00079 0.00068 -0.00132 -0.00063 1.93308 A9 1.95577 0.00210 -0.00435 0.00037 -0.00399 1.95178 A10 1.93600 0.00002 -0.00217 0.00240 0.00023 1.93623 A11 1.88283 0.00043 0.00129 -0.00055 0.00074 1.88357 A12 1.95732 -0.00025 0.00081 0.00025 0.00106 1.95838 A13 1.88892 -0.00059 0.00044 -0.00288 -0.00245 1.88648 A14 1.94098 0.00042 -0.00032 0.00108 0.00076 1.94174 A15 1.85369 -0.00005 0.00013 -0.00065 -0.00052 1.85317 A16 1.93490 -0.00008 -0.00122 0.00179 0.00058 1.93548 A17 1.88556 0.00000 -0.00153 -0.00006 -0.00160 1.88397 A18 1.93322 0.00005 0.00128 -0.00120 0.00009 1.93331 A19 1.86828 0.00047 0.00255 -0.00324 -0.00069 1.86759 A20 1.91902 -0.00053 -0.00192 0.00175 -0.00018 1.91884 A21 1.92150 0.00011 0.00091 0.00087 0.00178 1.92328 A22 2.11419 -0.00026 0.00132 -0.00239 -0.00105 2.11314 A23 2.09430 0.00016 -0.00108 0.00118 0.00010 2.09440 A24 2.06981 0.00012 0.00032 -0.00010 0.00023 2.07004 A25 2.02066 0.00049 -0.00034 0.00033 0.00002 2.02068 A26 2.04892 0.00184 0.00362 -0.00955 -0.00593 2.04299 A27 1.85995 -0.00035 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1.48080 D136 -0.58702 0.00027 -0.00582 0.01679 0.01098 -0.57604 D137 -2.71922 -0.00013 -0.00716 0.01557 0.00842 -2.71080 D138 -0.56806 -0.00018 -0.00914 0.01249 0.00334 -0.56472 D139 -2.62940 0.00011 -0.00720 0.01503 0.00784 -2.62156 D140 1.52158 -0.00029 -0.00854 0.01382 0.00528 1.52687 D141 -2.70322 -0.00038 -0.00883 0.01195 0.00311 -2.70011 D142 1.51863 -0.00009 -0.00688 0.01449 0.00761 1.52624 D143 -0.61357 -0.00049 -0.00822 0.01328 0.00506 -0.60852 D144 -0.53785 -0.00010 0.01110 -0.01435 -0.00326 -0.54110 D145 -2.64401 0.00000 0.01173 -0.01762 -0.00590 -2.64992 D146 1.54910 -0.00057 0.01026 -0.01231 -0.00205 1.54704 D147 -2.65545 0.00071 -0.00448 0.01269 0.00823 -2.64722 D148 -0.54994 0.00034 -0.00658 0.01409 0.00751 -0.54243 D149 1.47348 0.00127 -0.00391 0.01021 0.00628 1.47976 D150 1.05072 0.00017 0.00259 -0.00902 -0.00641 1.04430 D151 3.13374 0.00010 0.00128 -0.00770 -0.00641 3.12733 D152 -1.07090 0.00025 0.00433 -0.00440 -0.00006 -1.07095 D153 3.09398 0.00001 0.00203 -0.01024 -0.00820 3.08578 D154 -1.10618 -0.00005 0.00072 -0.00892 -0.00820 -1.11438 D155 0.97237 0.00009 0.00377 -0.00562 -0.00185 0.97052 D156 -1.08497 -0.00022 0.00128 -0.01256 -0.01127 -1.09624 D157 0.99806 -0.00029 -0.00003 -0.01125 -0.01127 0.98679 D158 3.07661 -0.00015 0.00302 -0.00794 -0.00492 3.07169 D159 0.86113 -0.00030 -0.00860 0.00849 -0.00012 0.86101 D160 2.96661 0.00019 -0.00765 0.01098 0.00334 2.96995 D161 -1.23439 -0.00047 -0.00992 0.00719 -0.00273 -1.23712 D162 -2.52465 -0.00003 -0.00361 0.00844 0.00483 -2.51982 D163 -0.44534 0.00002 0.00034 0.00410 0.00444 -0.44091 D164 1.63834 0.00018 -0.00193 0.01074 0.00880 1.64714 D165 1.65611 0.00027 -0.00039 0.00712 0.00673 1.66285 D166 -2.54777 0.00032 0.00356 0.00278 0.00634 -2.54142 D167 -0.46409 0.00048 0.00129 0.00942 0.01071 -0.45337 D168 -0.45359 -0.00063 -0.01006 0.00853 -0.00152 -0.45510 D169 1.62572 -0.00058 -0.00611 0.00419 -0.00191 1.62381 D170 -2.57378 -0.00042 -0.00838 0.01083 0.00246 -2.57132 D171 2.45026 0.00013 0.02090 -0.00618 0.01471 2.46497 D172 0.34086 0.00038 0.02457 -0.00475 0.01980 0.36065 D173 -1.75204 -0.00027 0.01809 -0.00306 0.01506 -1.73698 D174 2.70916 0.00033 0.01299 -0.01157 0.00142 2.71058 D175 -1.51573 -0.00006 0.00843 -0.00758 0.00086 -1.51487 D176 0.62875 0.00051 0.01067 -0.01024 0.00042 0.62917 D177 3.09702 -0.00045 -0.00594 -0.02086 -0.02679 3.07023 D178 0.00517 0.00034 0.00228 0.01820 0.02048 0.02565 D179 -3.12711 -0.00004 -0.00105 0.00131 0.00026 -3.12685 D180 -1.03819 0.00003 -0.00119 0.00172 0.00054 -1.03765 D181 1.06975 0.00006 -0.00077 0.00112 0.00035 1.07010 D182 -2.54943 0.00051 -0.00242 -0.00415 -0.00658 -2.55602 D183 1.62251 -0.00064 -0.00245 -0.00211 -0.00456 1.61795 D184 -0.48233 0.00004 -0.00286 -0.00385 -0.00672 -0.48905 D185 1.69787 0.00074 -0.00124 -0.00958 -0.01084 1.68704 D186 -0.41337 -0.00041 -0.00127 -0.00755 -0.00882 -0.42219 D187 -2.51821 0.00028 -0.00167 -0.00928 -0.01097 -2.52918 D188 -0.50345 0.00020 -0.00381 -0.00346 -0.00729 -0.51073 D189 -2.61469 -0.00095 -0.00385 -0.00143 -0.00527 -2.61996 D190 1.56366 -0.00026 -0.00425 -0.00317 -0.00742 1.55624 D191 -0.70594 0.00071 -0.00065 0.01041 0.00975 -0.69620 D192 -2.76384 0.00033 -0.00173 0.00773 0.00599 -2.75785 D193 1.47630 -0.00109 -0.00438 0.00348 -0.00091 1.47538 D194 -1.34504 -0.00198 0.00803 -0.08882 -0.08073 -1.42576 D195 1.68586 0.00173 0.06597 -0.05229 0.01362 1.69949 D196 0.70216 -0.00235 0.00799 -0.09009 -0.08205 0.62011 D197 -2.55013 0.00136 0.06593 -0.05356 0.01230 -2.53783 D198 2.72363 -0.00160 0.00981 -0.08499 -0.07511 2.64851 D199 -0.52866 0.00212 0.06775 -0.04845 0.01923 -0.50942 D200 1.72903 -0.00006 0.00579 -0.01935 -0.01356 1.71547 D201 -0.37277 0.00006 0.00635 -0.01910 -0.01275 -0.38552 D202 -2.44786 -0.00040 0.00416 -0.02048 -0.01632 -2.46418 D203 -0.34991 -0.00005 0.00461 -0.01849 -0.01387 -0.36377 D204 -2.45170 0.00007 0.00517 -0.01823 -0.01306 -2.46476 D205 1.75639 -0.00039 0.00298 -0.01961 -0.01663 1.73977 D206 -2.44780 -0.00003 0.00590 -0.02125 -0.01535 -2.46315 D207 1.73359 0.00009 0.00646 -0.02099 -0.01454 1.71905 D208 -0.34151 -0.00037 0.00426 -0.02237 -0.01811 -0.35961 D209 1.12581 -0.00047 0.00000 0.00206 0.00205 1.12786 D210 -0.98202 -0.00031 -0.00155 0.00245 0.00090 -0.98112 D211 -3.01991 -0.00026 -0.00126 0.00207 0.00080 -3.01911 D212 0.60354 -0.00034 0.00441 -0.00936 -0.00496 0.59858 D213 2.73855 -0.00023 0.00542 -0.01033 -0.00491 2.73364 D214 -1.50492 0.00001 0.00574 -0.00942 -0.00368 -1.50860 D215 -0.70880 0.00019 -0.00770 0.02321 0.01551 -0.69329 D216 1.30301 0.00022 -0.01110 0.02720 0.01610 1.31910 D217 -2.97774 0.00008 -0.01249 0.02820 0.01571 -2.96203 D218 1.38473 0.00015 -0.00827 0.02482 0.01654 1.40127 D219 -2.88665 0.00018 -0.01167 0.02881 0.01713 -2.86952 D220 -0.88421 0.00004 -0.01306 0.02981 0.01674 -0.86747 D221 -2.80006 -0.00018 -0.00850 0.02341 0.01492 -2.78514 D222 -0.78826 -0.00014 -0.01190 0.02741 0.01551 -0.77275 D223 1.21418 -0.00028 -0.01329 0.02841 0.01512 1.22931 D224 -2.78740 -0.00012 0.02336 -0.02627 -0.00289 -2.79030 D225 -0.66517 0.00015 0.02111 -0.02337 -0.00228 -0.66745 D226 1.43143 -0.00041 0.02100 -0.02714 -0.00615 1.42528 D227 -0.95340 0.00082 0.01071 -0.00987 0.00082 -0.95258 D228 1.10900 0.00002 0.00632 -0.00951 -0.00320 1.10580 D229 -3.07815 -0.00009 0.00886 -0.00816 0.00069 -3.07746 D230 -2.96925 0.00082 0.01294 -0.01063 0.00230 -2.96694 D231 -0.90684 0.00002 0.00855 -0.01027 -0.00172 -0.90856 D232 1.18919 -0.00009 0.01109 -0.00892 0.00217 1.19136 D233 1.27569 0.00120 0.01473 -0.01202 0.00270 1.27839 D234 -2.94510 0.00040 0.01034 -0.01166 -0.00132 -2.94642 D235 -0.84906 0.00029 0.01288 -0.01031 0.00257 -0.84649 D236 1.16030 0.00046 0.00132 0.01078 0.01210 1.17240 D237 -1.05426 -0.00016 -0.00265 0.01197 0.00933 -1.04494 D238 -3.10395 0.00025 0.00006 0.00964 0.00970 -3.09424 D239 3.06091 0.00147 0.02011 0.01996 0.04027 3.10117 D240 0.02733 -0.00203 -0.03643 -0.01508 -0.05170 -0.02437 D241 -1.06550 0.00001 0.00259 -0.00382 -0.00123 -1.06673 D242 1.04089 -0.00008 0.00226 -0.00416 -0.00190 1.03900 D243 3.13018 -0.00002 0.00261 -0.00422 -0.00161 3.12856 Item Value Threshold Converged? Maximum Force 0.004318 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.406801 0.001800 NO RMS Displacement 0.071803 0.001200 NO Predicted change in Energy=-1.006763D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 12:30:36 2014, MaxMem= 1048576000 cpu: 4.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.967698 -0.570605 -0.298313 2 6 0 5.439654 0.906175 0.775171 3 6 0 5.706560 1.900477 -0.354435 4 6 0 5.911077 1.171051 -1.690973 5 6 0 6.759059 -0.052774 -1.508266 6 1 0 6.628424 2.439872 -0.117310 7 1 0 4.923421 0.829346 -2.046545 8 1 0 7.114557 -0.574579 -2.390142 9 1 0 5.379312 1.380763 1.755578 10 8 0 6.517835 -0.021801 0.889407 11 8 0 4.217812 0.258783 0.453499 12 8 0 4.688154 2.883447 -0.455476 13 1 0 3.843034 2.402793 -0.463361 14 8 0 6.506126 2.034201 -2.650237 15 1 0 5.929846 2.815906 -2.697320 16 6 0 7.571403 -1.925128 -0.041094 17 8 0 8.739822 -2.016725 0.596928 18 8 0 6.976973 -2.938866 -0.363953 19 6 0 9.495497 -0.834962 0.929603 20 1 0 9.141597 -0.422900 1.876525 21 1 0 10.528716 -1.166964 1.025858 22 1 0 9.418163 -0.081933 0.142089 23 6 0 2.624620 -0.438828 2.151257 24 6 0 1.444668 -0.658665 0.025966 25 6 0 1.978429 -2.088901 -0.064412 26 6 0 3.469232 -2.094254 0.397870 27 6 0 3.824916 -0.843240 1.283835 28 1 0 2.491904 -1.215191 2.918791 29 1 0 1.958213 -2.447649 -1.094922 30 1 0 3.575292 -2.981193 1.037834 31 1 0 4.649478 -1.090412 1.954261 32 1 0 2.117358 0.013052 -0.514122 33 8 0 1.396524 -0.315749 1.417858 34 8 0 0.184525 -0.399427 -0.528178 35 8 0 1.175219 -2.985851 0.695341 36 1 0 0.968840 -2.550288 1.539081 37 8 0 4.266242 -2.178968 -0.754596 38 1 0 5.142611 -2.565331 -0.545803 39 6 0 2.882196 0.884119 2.897660 40 8 0 1.909958 1.789389 2.837821 41 8 0 3.908488 1.050866 3.519418 42 6 0 -2.014301 0.301147 0.203771 43 6 0 -3.636450 -0.705502 -1.229949 44 6 0 -3.123937 -2.030806 -0.614905 45 6 0 -1.595796 -2.059650 -0.663636 46 6 0 -1.002283 -0.861024 0.139911 47 1 0 -2.696003 0.084719 1.036091 48 1 0 -3.512037 -2.850764 -1.235158 49 1 0 -1.226167 -2.988212 -0.216853 50 1 0 -0.769703 -1.163267 1.157951 51 1 0 -3.716528 -0.785154 -2.316373 52 8 0 -2.752365 0.388884 -1.013521 53 8 0 -4.896337 -0.462128 -0.655571 54 8 0 -3.517543 -2.187579 0.737928 55 1 0 -4.474644 -2.011239 0.783415 56 8 0 -1.232421 -1.995835 -2.032659 57 1 0 -0.447111 -1.423908 -2.079282 58 6 0 -1.367539 1.644190 0.524517 59 8 0 -1.861608 2.643515 -0.211260 60 8 0 -0.568429 1.797763 1.425720 61 6 0 -1.363212 3.961903 0.100010 62 1 0 -1.884448 4.631636 -0.581631 63 1 0 -1.582742 4.213800 1.139411 64 1 0 -0.284413 4.004844 -0.061744 65 6 0 -7.273051 -0.108501 -0.905042 66 6 0 -6.835211 1.292433 1.011840 67 6 0 -5.759127 2.141304 0.276180 68 6 0 -5.701856 1.795741 -1.220114 69 6 0 -5.858285 0.286005 -1.418625 70 1 0 -7.961534 -0.075632 -1.754153 71 1 0 -4.780363 1.939899 0.732586 72 1 0 -6.575787 2.264190 -1.685872 73 1 0 -5.753912 0.020555 -2.476837 74 1 0 -6.380131 0.435966 1.513234 75 8 0 -7.792200 0.793745 0.047419 76 8 0 -7.511280 2.026004 1.959036 77 1 0 -7.579790 2.932570 1.606106 78 8 0 -6.087431 3.518643 0.434638 79 1 0 -5.620906 3.995757 -0.271730 80 8 0 -4.579855 2.384045 -1.850344 81 1 0 -3.770125 1.963434 -1.495846 82 6 0 -7.240242 -1.550508 -0.379176 83 8 0 -7.349320 -2.415814 -1.407825 84 8 0 -7.117191 -1.879366 0.778971 85 1 0 1.157346 1.464590 2.291136 86 6 0 -7.279658 -3.810182 -1.054300 87 1 0 -6.315590 -4.040213 -0.593318 88 1 0 -8.078383 -4.065575 -0.354854 89 1 0 -7.397244 -4.355442 -1.989898 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1302103 0.0241130 0.0225253 Leave Link 202 at Thu Mar 27 12:30:36 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7850.1795016085 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 12:30:36 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= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 746 746 746 746 746 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 12:30:41 2014, MaxMem= 1048576000 cpu: 43.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 12:30:42 2014, MaxMem= 1048576000 cpu: 2.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= 0.007940 -0.002549 0.002346 Rot= 1.000000 0.000681 0.000413 0.000026 Ang= 0.09 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= -2856.86099122766 Leave Link 401 at Thu Mar 27 12:30:53 2014, MaxMem= 1048576000 cpu: 92.1 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.94361323755 DIIS: error= 2.35D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94361323755 IErMin= 1 ErrMin= 2.35D-03 ErrMax= 2.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-02 BMatP= 1.09D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.35D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.389 Goal= None Shift= 0.000 GapD= 1.389 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.19D-04 MaxDP=1.56D-02 OVMax= 1.91D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.19D-04 CP: 1.00D+00 E= -2856.96380335164 Delta-E= -0.020190114086 Rises=F Damp=F DIIS: error= 2.65D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96380335164 IErMin= 2 ErrMin= 2.65D-04 ErrMax= 2.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 1.09D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 Coeff-Com: -0.455D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.454D-01 0.105D+01 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=4.79D-05 MaxDP=3.88D-03 DE=-2.02D-02 OVMax= 8.59D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.62D-05 CP: 1.00D+00 1.06D+00 E= -2856.96360222433 Delta-E= 0.000201127308 Rises=F Damp=F DIIS: error= 4.83D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96380335164 IErMin= 2 ErrMin= 2.65D-04 ErrMax= 4.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-04 BMatP= 2.91D-04 IDIUse=3 WtCom= 3.13D-01 WtEn= 6.87D-01 Coeff-Com: -0.491D-01 0.671D+00 0.378D+00 Coeff-En: 0.000D+00 0.627D+00 0.373D+00 Coeff: -0.153D-01 0.641D+00 0.375D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.10D-05 MaxDP=3.01D-03 DE= 2.01D-04 OVMax= 7.28D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.31D-05 CP: 1.00D+00 1.08D+00 3.98D-01 E= -2856.96414460691 Delta-E= -0.000542382581 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96414460691 IErMin= 4 ErrMin= 1.24D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-05 BMatP= 2.91D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: -0.189D-01 0.206D+00 0.208D+00 0.605D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.189D-01 0.206D+00 0.207D+00 0.606D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=7.26D-06 MaxDP=7.32D-04 DE=-5.42D-04 OVMax= 1.18D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96436821856 Delta-E= -0.000223611656 Rises=F Damp=F DIIS: error= 7.48D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96436821856 IErMin= 1 ErrMin= 7.48D-05 ErrMax= 7.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 1.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=7.26D-06 MaxDP=7.32D-04 DE=-2.24D-04 OVMax= 8.88D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.40D-05 CP: 1.00D+00 E= -2856.96436369843 Delta-E= 0.000004520136 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96436821856 IErMin= 1 ErrMin= 7.48D-05 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 1.26D-05 IDIUse=3 WtCom= 4.65D-01 WtEn= 5.35D-01 Coeff-Com: 0.573D+00 0.427D+00 Coeff-En: 0.599D+00 0.401D+00 Coeff: 0.587D+00 0.413D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=5.48D-06 MaxDP=6.85D-04 DE= 4.52D-06 OVMax= 8.28D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.29D-06 CP: 1.00D+00 9.42D-01 E= -2856.96437760376 Delta-E= -0.000013905326 Rises=F Damp=F DIIS: error= 3.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96437760376 IErMin= 3 ErrMin= 3.65D-05 ErrMax= 3.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 1.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.628D-01 0.234D+00 0.703D+00 Coeff: 0.628D-01 0.234D+00 0.703D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=2.15D-04 DE=-1.39D-05 OVMax= 3.07D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.00D+00 9.60D-01 7.90D-01 E= -2856.96437863247 Delta-E= -0.000001028715 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96437863247 IErMin= 4 ErrMin= 1.53D-05 ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-07 BMatP= 1.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-02 0.124D+00 0.477D+00 0.405D+00 Coeff: -0.541D-02 0.124D+00 0.477D+00 0.405D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=7.65D-07 MaxDP=9.24D-05 DE=-1.03D-06 OVMax= 1.08D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.05D-07 CP: 1.00D+00 9.62D-01 8.03D-01 4.32D-01 E= -2856.96437908139 Delta-E= -0.000000448917 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96437908139 IErMin= 5 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-09 BMatP= 6.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-02 0.625D-01 0.242D+00 0.215D+00 0.485D+00 Coeff: -0.368D-02 0.625D-01 0.242D+00 0.215D+00 0.485D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=9.03D-08 MaxDP=8.54D-06 DE=-4.49D-07 OVMax= 9.71D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.74D-08 CP: 1.00D+00 9.63D-01 8.00D-01 4.31D-01 7.17D-01 E= -2856.96437908470 Delta-E= -0.000000003314 Rises=F Damp=F DIIS: error= 4.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96437908470 IErMin= 6 ErrMin= 4.63D-07 ErrMax= 4.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-10 BMatP= 4.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.173D-01 0.670D-01 0.614D-01 0.237D+00 0.619D+00 Coeff: -0.121D-02 0.173D-01 0.670D-01 0.614D-01 0.237D+00 0.619D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.73D-08 MaxDP=3.49D-06 DE=-3.31D-09 OVMax= 4.76D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.42D-08 CP: 1.00D+00 9.63D-01 8.01D-01 4.31D-01 7.62D-01 CP: 8.74D-01 E= -2856.96437908488 Delta-E= -0.000000000182 Rises=F Damp=F DIIS: error= 3.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96437908488 IErMin= 7 ErrMin= 3.56D-07 ErrMax= 3.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 3.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.710D-04-0.960D-03-0.371D-02-0.198D-02 0.629D-01 0.421D+00 Coeff-Com: 0.523D+00 Coeff: -0.710D-04-0.960D-03-0.371D-02-0.198D-02 0.629D-01 0.421D+00 Coeff: 0.523D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=1.83D-06 DE=-1.82D-10 OVMax= 2.36D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.52D-09 CP: 1.00D+00 9.63D-01 8.01D-01 4.32D-01 7.73D-01 CP: 9.38D-01 6.58D-01 E= -2856.96437908492 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 6.16D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96437908492 IErMin= 8 ErrMin= 6.16D-08 ErrMax= 6.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 1.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.868D-04-0.246D-02-0.952D-02-0.792D-02 0.114D-01 0.182D+00 Coeff-Com: 0.311D+00 0.516D+00 Coeff: 0.868D-04-0.246D-02-0.952D-02-0.792D-02 0.114D-01 0.182D+00 Coeff: 0.311D+00 0.516D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=4.32D-09 MaxDP=3.35D-07 DE=-4.00D-11 OVMax= 6.02D-07 SCF Done: E(RB3LYP) = -2856.96437908 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0086 KE= 2.832570561244D+03 PE=-2.239212399993D+04 EE= 8.852409557995D+03 Leave Link 502 at Thu Mar 27 12:37:46 2014, MaxMem= 1048576000 cpu: 3286.3 (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 Thu Mar 27 12:37:46 2014, MaxMem= 1048576000 cpu: 6.2 (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 Thu Mar 27 12:37:46 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 Thu Mar 27 12:39:46 2014, MaxMem= 1048576000 cpu: 955.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.80793728D-01 1.87256618D-01-1.21525210D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001098255 -0.000018722 0.000146459 2 6 -0.000704160 0.000629946 -0.001101569 3 6 0.000247707 -0.000012493 0.000057024 4 6 -0.000072204 0.000037588 0.000221376 5 6 0.000566738 0.000451981 -0.000015797 6 1 0.000448306 0.000344486 0.000065690 7 1 -0.000398776 0.000075099 -0.000223197 8 1 0.000080184 0.000039657 -0.000370140 9 1 0.000562257 -0.000130535 0.000184648 10 8 0.000500761 -0.001257625 -0.000223509 11 8 0.001123685 0.000150152 -0.000999109 12 8 -0.000156415 -0.000226268 -0.000329238 13 1 -0.000067035 0.000216605 0.000172224 14 8 -0.000029539 -0.000100168 -0.000139861 15 1 0.000063903 0.000018747 0.000096375 16 6 -0.000591239 -0.000110880 -0.000129341 17 8 0.001079173 -0.000482978 -0.000807539 18 8 0.001689720 -0.000441572 0.001550244 19 6 -0.000594707 0.000298632 -0.000093954 20 1 -0.000454514 0.000223677 0.000470634 21 1 0.000356939 -0.000331545 0.000257427 22 1 -0.000128035 0.000044802 -0.000317760 23 6 -0.000063747 0.000329927 -0.001182157 24 6 0.002127655 0.000490792 0.000924449 25 6 0.000226056 0.000523577 0.000871733 26 6 -0.000330178 0.001228609 0.000167946 27 6 -0.000657876 -0.000427037 0.001034665 28 1 -0.000778156 -0.000074261 0.000394788 29 1 -0.000031956 -0.000170868 -0.000487237 30 1 0.000254043 -0.000383247 0.000399368 31 1 0.000536107 -0.000479253 0.000056253 32 1 0.000251911 0.000280597 -0.000154383 33 8 0.000430537 -0.001282456 0.000159870 34 8 -0.000498022 0.000200607 -0.000124738 35 8 0.000071066 0.000172508 -0.000116282 36 1 0.000696547 -0.000261463 0.000105363 37 8 -0.000630297 -0.000878641 0.000385344 38 1 -0.000139729 0.001435239 -0.001298608 39 6 -0.001783642 -0.001502383 0.000886081 40 8 0.000933464 -0.000094307 0.000087744 41 8 0.000543728 0.000799331 0.000641601 42 6 0.001147704 -0.000836766 -0.000559874 43 6 -0.000174254 -0.000436771 0.000196887 44 6 0.000339636 0.000483622 -0.000022428 45 6 -0.000083410 0.000283407 -0.000408289 46 6 -0.001238934 0.000461881 0.000075091 47 1 -0.000555099 0.000261957 0.000361747 48 1 -0.000082126 -0.000262192 -0.000360182 49 1 -0.000242116 -0.000371838 0.000314719 50 1 0.000044429 0.000123404 0.000134708 51 1 0.000274060 -0.000178400 -0.000477856 52 8 0.001078060 0.000086208 0.000171096 53 8 -0.000020428 -0.001415468 -0.000205663 54 8 0.000021332 0.000308727 -0.000127023 55 1 0.000160186 0.000167423 0.000284861 56 8 -0.001157943 -0.000322605 -0.000655128 57 1 0.000235880 -0.000079193 0.000189722 58 6 -0.003540141 -0.000306135 0.002294653 59 8 0.000780215 0.000118119 -0.000933869 60 8 0.000518896 0.000602928 -0.000735778 61 6 0.000032079 -0.000063367 0.000095899 62 1 -0.000213804 0.000208853 -0.000390008 63 1 -0.000130454 -0.000082568 0.000331910 64 1 0.000362166 0.000056349 -0.000142854 65 6 0.000135091 0.000021163 0.001067298 66 6 0.000863680 0.000352757 -0.000153954 67 6 -0.000317417 -0.000458646 -0.000210430 68 6 0.000437365 0.000057376 0.000142330 69 6 0.000261594 0.000756849 0.000542346 70 1 -0.000386269 0.000227113 -0.000123994 71 1 0.000331247 0.000006544 0.000066907 72 1 -0.000512528 0.000094927 -0.000176197 73 1 0.000025824 0.000032239 -0.000461741 74 1 0.000355975 -0.000356484 0.000005224 75 8 -0.000347642 0.000039417 -0.000256937 76 8 -0.000562028 0.000476163 -0.000419347 77 1 -0.000143925 0.000007836 0.000328285 78 8 -0.000253071 0.000101271 -0.000101370 79 1 0.000231273 -0.000039056 0.000225987 80 8 -0.000595240 0.000331713 -0.000438238 81 1 -0.000220215 0.000134925 0.000144221 82 6 -0.001983208 0.000427270 -0.000981996 83 8 0.000619149 -0.000026884 0.000434589 84 8 0.000744199 -0.000510126 0.000247181 85 1 0.000112748 0.000352693 -0.000489549 86 6 0.000061036 0.000052049 -0.000020653 87 1 0.000311261 -0.000052726 0.000126984 88 1 -0.000291280 0.000014165 0.000257182 89 1 -0.000015561 -0.000175981 -0.000409362 ------------------------------------------------------------------- Cartesian Forces: Max 0.003540141 RMS 0.000598376 Leave Link 716 at Thu Mar 27 12:39:46 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 0.005687434 RMS 0.000805344 Search for a local minimum. Step number 21 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .80534D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 DE= -4.59D-04 DEPred=-1.01D-03 R= 4.56D-01 Trust test= 4.56D-01 RLast= 3.17D-01 DXMaxT set to 4.11D-01 ITU= 0 0 0 -1 0 -1 1 1 0 1 0 0 1 0 1 0 -1 1 0 1 ITU= 0 Eigenvalues --- 0.00167 0.00289 0.00338 0.00354 0.00462 Eigenvalues --- 0.00523 0.00556 0.00578 0.00618 0.00666 Eigenvalues --- 0.00754 0.00782 0.00886 0.01115 0.01225 Eigenvalues --- 0.01255 0.01280 0.01299 0.01313 0.01359 Eigenvalues --- 0.01382 0.01440 0.01442 0.01458 0.01496 Eigenvalues --- 0.01549 0.01559 0.01568 0.01593 0.01595 Eigenvalues --- 0.01703 0.01794 0.01943 0.02032 0.02129 Eigenvalues --- 0.02170 0.02198 0.02390 0.02555 0.02711 Eigenvalues --- 0.02899 0.03071 0.03149 0.03228 0.03371 Eigenvalues --- 0.03466 0.03690 0.03807 0.03850 0.04154 Eigenvalues --- 0.04240 0.04300 0.04483 0.04540 0.04574 Eigenvalues --- 0.04655 0.04763 0.04813 0.04849 0.04939 Eigenvalues --- 0.04950 0.05002 0.05113 0.05179 0.05223 Eigenvalues --- 0.05283 0.05311 0.05383 0.05484 0.05660 Eigenvalues --- 0.05695 0.05776 0.05877 0.05964 0.06046 Eigenvalues --- 0.06276 0.06467 0.06557 0.06699 0.06832 Eigenvalues --- 0.06861 0.06928 0.06954 0.07056 0.07106 Eigenvalues --- 0.07182 0.07284 0.07502 0.07717 0.07731 Eigenvalues --- 0.07883 0.08311 0.08777 0.09125 0.09346 Eigenvalues --- 0.09625 0.09651 0.10223 0.10232 0.10259 Eigenvalues --- 0.10562 0.10668 0.10716 0.10717 0.10837 Eigenvalues --- 0.11418 0.11775 0.12462 0.12566 0.13143 Eigenvalues --- 0.14125 0.15531 0.15675 0.15818 0.15883 Eigenvalues --- 0.15943 0.15967 0.15983 0.15993 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16005 0.16019 0.16028 0.16068 Eigenvalues --- 0.16072 0.16118 0.16305 0.16431 0.16601 Eigenvalues --- 0.17132 0.17348 0.18202 0.18515 0.18663 Eigenvalues --- 0.18918 0.19221 0.19558 0.19912 0.19989 Eigenvalues --- 0.20301 0.20375 0.20703 0.20872 0.21224 Eigenvalues --- 0.21792 0.22384 0.23342 0.23945 0.24119 Eigenvalues --- 0.24712 0.24896 0.24949 0.24990 0.25010 Eigenvalues --- 0.25036 0.25122 0.25324 0.25462 0.25873 Eigenvalues --- 0.25987 0.26682 0.26863 0.26943 0.27414 Eigenvalues --- 0.27567 0.27652 0.27769 0.27854 0.27955 Eigenvalues --- 0.28166 0.28228 0.29086 0.29753 0.30402 Eigenvalues --- 0.30422 0.30457 0.30487 0.30556 0.30590 Eigenvalues --- 0.30616 0.30661 0.30722 0.30750 0.30816 Eigenvalues --- 0.30874 0.30917 0.30988 0.31046 0.31080 Eigenvalues --- 0.31216 0.31283 0.31407 0.31586 0.31678 Eigenvalues --- 0.31748 0.31776 0.31873 0.31921 0.31924 Eigenvalues --- 0.31934 0.31958 0.32210 0.32698 0.33477 Eigenvalues --- 0.33531 0.35449 0.36387 0.37201 0.37544 Eigenvalues --- 0.38344 0.38847 0.39200 0.40353 0.40707 Eigenvalues --- 0.40901 0.40961 0.41043 0.41196 0.41257 Eigenvalues --- 0.41511 0.42150 0.42630 0.42758 0.43059 Eigenvalues --- 0.43478 0.43580 0.43676 0.43729 0.43954 Eigenvalues --- 0.44232 0.44456 0.45386 0.47404 0.48211 Eigenvalues --- 0.50873 0.51885 0.52130 0.52549 0.53160 Eigenvalues --- 0.53339 0.53515 0.53743 0.53801 0.53866 Eigenvalues --- 0.53981 0.54098 0.54115 0.54305 0.55245 Eigenvalues --- 0.55740 0.64287 0.87684 0.89931 0.90368 Eigenvalues --- 0.90652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-4.93807558D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 1.56D-04 SmlDif= 1.00D-05 RMS Error= 0.1442614102D-02 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.54074 0.29864 0.16062 Iteration 1 RMS(Cart)= 0.04672182 RMS(Int)= 0.00033145 Iteration 2 RMS(Cart)= 0.00103064 RMS(Int)= 0.00002591 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00002591 ITry= 1 IFail=0 DXMaxC= 2.15D-01 DCOld= 1.00D+10 DXMaxT= 4.11D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51814 0.00079 0.00120 -0.00081 0.00040 2.51854 R2 2.61455 -0.00083 -0.00079 0.00135 0.00058 2.61513 R3 2.84424 0.00143 -0.00048 0.00178 0.00130 2.84554 R4 2.88818 -0.00009 0.00019 0.00006 0.00024 2.88842 R5 2.06151 0.00008 0.00183 -0.00291 -0.00108 2.06042 R6 2.69686 0.00106 -0.00130 0.00370 0.00240 2.69926 R7 2.68280 0.00065 0.00286 -0.00579 -0.00293 2.67988 R8 2.90319 0.00060 0.00042 -0.00060 -0.00020 2.90299 R9 2.06751 0.00056 0.00183 -0.00217 -0.00034 2.06717 R10 2.68154 0.00016 -0.00007 0.00000 -0.00007 2.68147 R11 2.83472 0.00110 -0.00040 0.00101 0.00061 2.83533 R12 2.08612 0.00041 0.00091 -0.00095 -0.00004 2.08608 R13 2.68534 -0.00001 -0.00015 -0.00015 -0.00029 2.68505 R14 2.04960 0.00031 0.00070 -0.00078 -0.00007 2.04953 R15 2.71113 0.00110 0.00074 0.00036 0.00110 2.71223 R16 1.83733 -0.00005 -0.00017 0.00027 0.00010 1.83743 R17 1.83739 -0.00003 -0.00012 0.00017 0.00006 1.83745 R18 2.52168 0.00001 0.00232 -0.00152 0.00079 2.52248 R19 2.30302 -0.00087 -0.00026 -0.00128 -0.00155 2.30148 R20 2.72427 -0.00017 -0.00106 0.00163 0.00057 2.72484 R21 2.06292 0.00064 0.00095 -0.00074 0.00020 2.06312 R22 2.05888 0.00046 0.00172 -0.00214 -0.00042 2.05846 R23 2.06423 0.00027 0.00120 -0.00154 -0.00034 2.06388 R24 2.90101 0.00181 0.00327 -0.00264 0.00060 2.90162 R25 2.07824 0.00042 0.00109 -0.00111 -0.00003 2.07821 R26 2.71309 0.00069 0.00032 -0.00156 -0.00126 2.71183 R27 2.91144 0.00013 -0.00111 0.00106 -0.00004 2.91140 R28 2.88989 0.00011 0.00131 -0.00201 -0.00071 2.88918 R29 2.06613 0.00040 0.00103 -0.00054 0.00050 2.06663 R30 2.71047 -0.00042 -0.00112 0.00124 0.00013 2.71060 R31 2.64713 0.00420 0.00228 -0.00098 0.00130 2.64842 R32 2.94956 -0.00056 0.00050 -0.00406 -0.00355 2.94602 R33 2.06237 0.00052 0.00165 -0.00193 -0.00027 2.06209 R34 2.69038 -0.00038 -0.00063 -0.00014 -0.00076 2.68962 R35 2.97383 -0.00117 -0.00024 -0.00026 -0.00048 2.97335 R36 2.07652 0.00057 0.00099 -0.00076 0.00023 2.07675 R37 2.65275 0.00028 0.00187 -0.00240 -0.00053 2.65222 R38 2.06185 0.00055 0.00153 -0.00167 -0.00014 2.06171 R39 2.71748 0.00262 0.00224 -0.00111 0.00113 2.71861 R40 1.83625 -0.00017 -0.00008 -0.00022 -0.00030 1.83595 R41 1.85241 -0.00097 -0.00130 -0.00099 -0.00229 1.85011 R42 2.51294 -0.00057 0.00030 -0.00021 0.00008 2.51302 R43 2.28935 0.00090 0.00070 -0.00098 -0.00029 2.28906 R44 1.86192 0.00007 -0.00054 0.00078 0.00024 1.86216 R45 2.91465 0.00168 -0.00004 0.00070 0.00066 2.91531 R46 2.07381 0.00057 0.00151 -0.00194 -0.00044 2.07337 R47 2.69525 0.00049 0.00004 0.00095 0.00099 2.69624 R48 2.88141 -0.00035 -0.00012 -0.00029 -0.00041 2.88100 R49 2.92595 -0.00089 -0.00191 0.00170 -0.00020 2.92576 R50 2.06411 0.00047 0.00153 -0.00177 -0.00024 2.06387 R51 2.68988 0.00056 0.00019 0.00119 0.00139 2.69126 R52 2.65670 0.00102 0.00082 -0.00097 -0.00015 2.65655 R53 2.88975 -0.00069 0.00078 -0.00242 -0.00164 2.88810 R54 2.07669 0.00043 0.00112 -0.00117 -0.00005 2.07664 R55 2.67892 0.00005 0.00012 -0.00018 -0.00005 2.67887 R56 2.94861 0.00129 0.00120 0.00259 0.00378 2.95239 R57 2.06877 0.00036 0.00151 -0.00217 -0.00066 2.06811 R58 2.67937 0.00019 -0.00003 0.00044 0.00041 2.67978 R59 2.05438 0.00010 0.00136 -0.00209 -0.00073 2.05365 R60 2.71707 0.00171 0.00143 -0.00098 0.00045 2.71751 R61 1.84111 -0.00011 -0.00009 0.00006 -0.00004 1.84107 R62 1.83798 0.00013 -0.00002 0.00004 0.00002 1.83800 R63 2.52413 0.00045 0.00094 -0.00044 0.00050 2.52463 R64 2.29454 -0.00013 0.00070 -0.00108 -0.00038 2.29416 R65 2.72765 0.00010 -0.00024 0.00046 0.00022 2.72787 R66 2.05700 0.00048 0.00154 -0.00192 -0.00038 2.05662 R67 2.06318 0.00032 0.00120 -0.00160 -0.00040 2.06278 R68 2.06302 0.00038 0.00120 -0.00144 -0.00024 2.06278 R69 2.94031 0.00084 0.00181 -0.00166 0.00015 2.94046 R70 2.06671 0.00035 0.00174 -0.00248 -0.00074 2.06597 R71 2.66629 -0.00028 -0.00111 0.00192 0.00081 2.66709 R72 2.90120 0.00013 0.00050 -0.00089 -0.00039 2.90082 R73 2.93956 -0.00044 -0.00026 -0.00070 -0.00094 2.93862 R74 2.06320 0.00043 0.00200 -0.00282 -0.00082 2.06238 R75 2.73497 0.00003 -0.00070 0.00181 0.00110 2.73607 R76 2.59958 0.00054 0.00048 -0.00015 0.00033 2.59991 R77 2.90403 -0.00001 -0.00010 -0.00061 -0.00070 2.90333 R78 2.07599 0.00032 0.00117 -0.00151 -0.00034 2.07565 R79 2.69242 0.00008 0.00012 -0.00021 -0.00008 2.69233 R80 2.89269 0.00061 -0.00006 0.00068 0.00062 2.89331 R81 2.07020 0.00052 0.00194 -0.00264 -0.00069 2.06951 R82 2.67393 -0.00032 -0.00006 -0.00043 -0.00049 2.67345 R83 2.07110 0.00044 0.00104 -0.00093 0.00010 2.07120 R84 1.84296 -0.00010 0.00007 -0.00030 -0.00023 1.84273 R85 1.83628 -0.00007 -0.00008 -0.00002 -0.00009 1.83619 R86 1.84985 -0.00019 -0.00022 0.00021 -0.00001 1.84985 R87 2.54852 -0.00024 0.00096 -0.00222 -0.00126 2.54726 R88 2.28695 0.00045 0.00018 0.00017 0.00035 2.28730 R89 2.72153 0.00015 -0.00030 0.00084 0.00054 2.72207 R90 2.06564 0.00034 0.00122 -0.00165 -0.00043 2.06521 R91 2.06354 0.00038 0.00128 -0.00165 -0.00038 2.06316 R92 2.05839 0.00044 0.00153 -0.00199 -0.00046 2.05793 A1 2.18270 -0.00087 -0.00054 0.00048 -0.00014 2.18256 A2 2.17451 0.00245 -0.00253 0.00441 0.00180 2.17630 A3 1.91844 -0.00142 0.00318 -0.00219 0.00091 1.91935 A4 1.97237 0.00099 -0.00103 0.00293 0.00190 1.97427 A5 1.92864 -0.00064 0.00107 0.00009 0.00113 1.92977 A6 1.85407 -0.00161 -0.00022 -0.00093 -0.00114 1.85293 A7 1.82630 -0.00081 -0.00066 -0.00180 -0.00244 1.82386 A8 1.93308 -0.00019 0.00053 -0.00003 0.00049 1.93357 A9 1.95178 0.00241 0.00033 -0.00019 0.00015 1.95193 A10 1.93623 -0.00024 -0.00085 0.00017 -0.00072 1.93551 A11 1.88357 0.00052 0.00010 0.00176 0.00188 1.88544 A12 1.95838 -0.00033 -0.00021 0.00026 0.00007 1.95845 A13 1.88648 -0.00046 0.00127 -0.00216 -0.00088 1.88559 A14 1.94174 0.00056 -0.00046 -0.00004 -0.00048 1.94126 A15 1.85317 -0.00005 0.00028 -0.00005 0.00023 1.85339 A16 1.93548 -0.00003 -0.00068 -0.00065 -0.00136 1.93411 A17 1.88397 0.00026 0.00021 0.00114 0.00135 1.88532 A18 1.93331 -0.00017 0.00040 -0.00177 -0.00136 1.93195 A19 1.86759 0.00060 0.00119 0.00154 0.00275 1.87033 A20 1.91884 -0.00052 -0.00058 -0.00111 -0.00168 1.91716 A21 1.92328 -0.00009 -0.00050 0.00102 0.00052 1.92379 A22 2.11314 0.00003 0.00094 -0.00148 -0.00054 2.11260 A23 2.09440 0.00012 -0.00042 0.00096 0.00055 2.09495 A24 2.07004 -0.00009 0.00001 0.00068 0.00069 2.07073 A25 2.02068 0.00143 -0.00012 0.00471 0.00457 2.02524 A26 2.04299 0.00356 0.00397 -0.00479 -0.00082 2.04217 A27 1.85663 0.00038 0.00171 -0.00145 0.00026 1.85688 A28 1.84714 -0.00004 0.00059 -0.00162 -0.00103 1.84611 A29 2.08828 -0.00240 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-0.00022 -0.00633 0.00051 -0.00582 -2.71661 D138 -0.56472 -0.00034 -0.00468 0.00191 -0.00277 -0.56750 D139 -2.62156 -0.00014 -0.00608 0.00477 -0.00131 -2.62287 D140 1.52687 -0.00032 -0.00537 0.00076 -0.00461 1.52225 D141 -2.70011 -0.00040 -0.00447 0.00195 -0.00252 -2.70263 D142 1.52624 -0.00020 -0.00586 0.00481 -0.00106 1.52518 D143 -0.60852 -0.00037 -0.00515 0.00079 -0.00436 -0.61288 D144 -0.54110 0.00019 0.00532 -0.00922 -0.00390 -0.54500 D145 -2.64992 0.00017 0.00675 -0.01050 -0.00376 -2.65367 D146 1.54704 -0.00068 0.00447 -0.01063 -0.00616 1.54089 D147 -2.64722 0.00009 -0.00532 -0.00456 -0.00988 -2.65710 D148 -0.54243 -0.00017 -0.00572 -0.00261 -0.00833 -0.55076 D149 1.47976 0.00080 -0.00423 -0.00226 -0.00650 1.47326 D150 1.04430 0.00041 0.00384 0.00053 0.00436 1.04867 D151 3.12733 0.00024 0.00338 0.00004 0.00343 3.13076 D152 -1.07095 -0.00025 0.00152 0.00015 0.00167 -1.06928 D153 3.08578 0.00026 0.00447 -0.00056 0.00390 3.08968 D154 -1.11438 0.00009 0.00401 -0.00105 0.00296 -1.11141 D155 0.97052 -0.00039 0.00215 -0.00094 0.00121 0.97173 D156 -1.09624 0.00044 0.00562 -0.00112 0.00449 -1.09175 D157 0.98679 0.00027 0.00517 -0.00161 0.00355 0.99035 D158 3.07169 -0.00021 0.00330 -0.00150 0.00180 3.07349 D159 0.86101 -0.00031 -0.00290 0.00264 -0.00027 0.86074 D160 2.96995 0.00006 -0.00416 0.00273 -0.00143 2.96852 D161 -1.23712 -0.00017 -0.00216 -0.00069 -0.00285 -1.23997 D162 -2.51982 -0.00030 -0.00346 0.00547 0.00201 -2.51781 D163 -0.44091 0.00046 -0.00192 0.00325 0.00133 -0.43958 D164 1.64714 0.00027 -0.00471 0.00769 0.00299 1.65013 D165 1.66285 -0.00025 -0.00322 0.00941 0.00619 1.66903 D166 -2.54142 0.00052 -0.00169 0.00719 0.00551 -2.53592 D167 -0.45337 0.00032 -0.00447 0.01164 0.00717 -0.44621 D168 -0.45510 -0.00070 -0.00277 0.00411 0.00134 -0.45376 D169 1.62381 0.00006 -0.00123 0.00189 0.00066 1.62448 D170 -2.57132 -0.00013 -0.00401 0.00634 0.00232 -2.56900 D171 2.46497 0.00066 0.00043 -0.02450 -0.02407 2.44090 D172 0.36065 -0.00011 -0.00063 -0.02310 -0.02374 0.33692 D173 -1.73698 -0.00016 -0.00069 -0.02835 -0.02904 -1.76602 D174 2.71058 -0.00001 0.00382 -0.00102 0.00280 2.71338 D175 -1.51487 -0.00034 0.00251 0.00016 0.00267 -1.51220 D176 0.62917 0.00016 0.00348 0.00009 0.00357 0.63274 D177 3.07023 0.00062 0.01026 0.00830 0.01854 3.08877 D178 0.02565 -0.00059 -0.00862 -0.00939 -0.01799 0.00767 D179 -3.12685 -0.00001 -0.00048 0.00177 0.00129 -3.12556 D180 -1.03765 -0.00001 -0.00066 0.00225 0.00159 -1.03606 D181 1.07010 0.00006 -0.00043 0.00232 0.00189 1.07200 D182 -2.55602 0.00046 0.00219 -0.00835 -0.00616 -2.56218 D183 1.61795 -0.00055 0.00125 -0.01055 -0.00930 1.60865 D184 -0.48905 0.00001 0.00210 -0.00851 -0.00641 -0.49545 D185 1.68704 0.00067 0.00455 -0.00965 -0.00510 1.68194 D186 -0.42219 -0.00034 0.00361 -0.01185 -0.00824 -0.43043 D187 -2.52918 0.00023 0.00446 -0.00981 -0.00535 -2.53453 D188 -0.51073 0.00031 0.00203 -0.00890 -0.00686 -0.51760 D189 -2.61996 -0.00069 0.00110 -0.01110 -0.01000 -2.62996 D190 1.55624 -0.00013 0.00194 -0.00906 -0.00711 1.54912 D191 -0.69620 0.00039 -0.00470 0.01396 0.00926 -0.68694 D192 -2.75785 0.00030 -0.00335 0.01351 0.01016 -2.74769 D193 1.47538 0.00032 -0.00109 0.01014 0.00906 1.48444 D194 -1.42576 0.00044 0.03984 -0.04411 -0.00429 -1.43006 D195 1.69949 -0.00030 0.01645 -0.05380 -0.03734 1.66215 D196 0.62011 0.00046 0.04043 -0.04612 -0.00571 0.61440 D197 -2.53783 -0.00027 0.01704 -0.05581 -0.03875 -2.57658 D198 2.64851 0.00030 0.03787 -0.04324 -0.00539 2.64313 D199 -0.50942 -0.00044 0.01448 -0.05293 -0.03843 -0.54785 D200 1.71547 -0.00006 0.00822 -0.01376 -0.00553 1.70994 D201 -0.38552 -0.00012 0.00804 -0.01388 -0.00584 -0.39135 D202 -2.46418 -0.00002 0.00893 -0.01529 -0.00636 -2.47054 D203 -0.36377 -0.00018 0.00796 -0.01326 -0.00530 -0.36907 D204 -2.46476 -0.00024 0.00778 -0.01337 -0.00560 -2.47036 D205 1.73977 -0.00014 0.00866 -0.01479 -0.00612 1.73364 D206 -2.46315 0.00026 0.00908 -0.01256 -0.00348 -2.46663 D207 1.71905 0.00019 0.00890 -0.01268 -0.00378 1.71527 D208 -0.35961 0.00029 0.00978 -0.01409 -0.00431 -0.36392 D209 1.12786 0.00009 -0.00094 -0.00109 -0.00202 1.12584 D210 -0.98112 0.00015 -0.00095 -0.00027 -0.00121 -0.98233 D211 -3.01911 0.00009 -0.00080 -0.00195 -0.00274 -3.02185 D212 0.59858 -0.00011 0.00379 -0.01189 -0.00809 0.59049 D213 2.73364 0.00001 0.00412 -0.01164 -0.00752 2.72612 D214 -1.50860 0.00007 0.00366 -0.01064 -0.00699 -1.51559 D215 -0.69329 -0.00004 -0.00977 0.01488 0.00511 -0.68819 D216 1.31910 -0.00017 -0.01121 0.01529 0.00408 1.32318 D217 -2.96203 -0.00043 -0.01151 0.01560 0.00408 -2.95795 D218 1.40127 0.00013 -0.01045 0.01694 0.00649 1.40777 D219 -2.86952 0.00000 -0.01188 0.01735 0.00547 -2.86405 D220 -0.86747 -0.00027 -0.01219 0.01765 0.00547 -0.86200 D221 -2.78514 0.00011 -0.00978 0.01560 0.00581 -2.77933 D222 -0.77275 -0.00002 -0.01122 0.01601 0.00479 -0.76796 D223 1.22931 -0.00029 -0.01152 0.01631 0.00479 1.23409 D224 -2.79030 -0.00019 0.00937 -0.03078 -0.02142 -2.81172 D225 -0.66745 -0.00017 0.00831 -0.02949 -0.02117 -0.68861 D226 1.42528 -0.00019 0.01005 -0.03252 -0.02246 1.40282 D227 -0.95258 0.00050 0.00331 -0.00202 0.00129 -0.95130 D228 1.10580 0.00011 0.00365 -0.00221 0.00144 1.10724 D229 -3.07746 -0.00011 0.00273 -0.00353 -0.00079 -3.07825 D230 -2.96694 0.00043 0.00340 -0.00074 0.00265 -2.96429 D231 -0.90856 0.00005 0.00373 -0.00093 0.00280 -0.90576 D232 1.19136 -0.00018 0.00282 -0.00225 0.00057 1.19194 D233 1.27839 0.00063 0.00383 -0.00109 0.00274 1.28112 D234 -2.94642 0.00024 0.00417 -0.00128 0.00289 -2.94353 D235 -0.84649 0.00002 0.00325 -0.00260 0.00066 -0.84583 D236 1.17240 0.00001 -0.00510 0.00170 -0.00340 1.16901 D237 -1.04494 -0.00028 -0.00520 0.00019 -0.00501 -1.04995 D238 -3.09424 -0.00006 -0.00443 0.00007 -0.00436 -3.09860 D239 3.10117 -0.00039 -0.01157 -0.00509 -0.01673 3.08444 D240 -0.02437 0.00033 0.01121 0.00448 0.01576 -0.00862 D241 -1.06673 0.00000 0.00146 -0.00318 -0.00173 -1.06845 D242 1.03900 -0.00002 0.00165 -0.00365 -0.00200 1.03700 D243 3.12856 0.00000 0.00164 -0.00359 -0.00195 3.12661 Item Value Threshold Converged? Maximum Force 0.005687 0.000450 NO RMS Force 0.000805 0.000300 NO Maximum Displacement 0.214947 0.001800 NO RMS Displacement 0.046676 0.001200 NO Predicted change in Energy=-5.196604D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 12:39:47 2014, MaxMem= 1048576000 cpu: 4.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.955891 -0.588121 -0.342823 2 6 0 5.450194 0.867072 0.800005 3 6 0 5.698804 1.885615 -0.312214 4 6 0 5.866788 1.185202 -1.669087 5 6 0 6.724011 -0.038851 -1.534783 6 1 0 6.629830 2.413460 -0.085963 7 1 0 4.870475 0.849785 -2.005929 8 1 0 7.072723 -0.530826 -2.436249 9 1 0 5.419325 1.316455 1.792941 10 8 0 6.522104 -0.074642 0.866827 11 8 0 4.215771 0.240297 0.492681 12 8 0 4.685277 2.877153 -0.367888 13 1 0 3.836626 2.402612 -0.363391 14 8 0 6.435897 2.070246 -2.623903 15 1 0 5.859933 2.853566 -2.634469 16 6 0 7.602742 -1.931012 -0.129177 17 8 0 8.786982 -1.997182 0.483183 18 8 0 7.024825 -2.954872 -0.446944 19 6 0 9.507928 -0.796983 0.828012 20 1 0 9.144016 -0.405496 1.779980 21 1 0 10.550139 -1.100216 0.919646 22 1 0 9.407994 -0.037967 0.049089 23 6 0 2.633235 -0.475977 2.195296 24 6 0 1.443449 -0.659659 0.073602 25 6 0 1.967789 -2.091719 -0.034864 26 6 0 3.461886 -2.106027 0.409929 27 6 0 3.826777 -0.870817 1.313693 28 1 0 2.498013 -1.266247 2.948038 29 1 0 1.933807 -2.441057 -1.068088 30 1 0 3.578334 -3.005910 1.029914 31 1 0 4.655475 -1.131000 1.973895 32 1 0 2.118254 0.014379 -0.461466 33 8 0 1.404054 -0.330505 1.469155 34 8 0 0.182939 -0.390934 -0.476910 35 8 0 1.169078 -2.991959 0.724982 36 1 0 0.988526 -2.572324 1.582422 37 8 0 4.237743 -2.165051 -0.758128 38 1 0 5.130181 -2.519233 -0.566751 39 6 0 2.901014 0.828828 2.969482 40 8 0 1.948767 1.754712 2.902976 41 8 0 3.921688 0.968812 3.606606 42 6 0 -2.025775 0.312207 0.223323 43 6 0 -3.628642 -0.715587 -1.217258 44 6 0 -3.122915 -2.029556 -0.573221 45 6 0 -1.595275 -2.059475 -0.607559 46 6 0 -1.009414 -0.847784 0.185833 47 1 0 -2.721204 0.103713 1.045950 48 1 0 -3.504394 -2.860796 -1.182419 49 1 0 -1.234074 -2.982197 -0.142988 50 1 0 -0.783829 -1.136162 1.209044 51 1 0 -3.695339 -0.812507 -2.303053 52 8 0 -2.744354 0.380866 -1.007393 53 8 0 -4.894873 -0.464122 -0.660785 54 8 0 -3.526468 -2.161301 0.779320 55 1 0 -4.483579 -1.983199 0.816586 56 8 0 -1.221937 -2.018562 -1.974999 57 1 0 -0.449658 -1.429597 -2.027064 58 6 0 -1.391856 1.663232 0.535030 59 8 0 -1.866385 2.646223 -0.235283 60 8 0 -0.591892 1.832537 1.432376 61 6 0 -1.361849 3.968676 0.048138 62 1 0 -1.867745 4.624027 -0.658275 63 1 0 -1.593812 4.249649 1.077109 64 1 0 -0.280756 3.999463 -0.099589 65 6 0 -7.268392 -0.107438 -0.930195 66 6 0 -6.836259 1.309883 0.978366 67 6 0 -5.761676 2.154942 0.237199 68 6 0 -5.694874 1.792160 -1.254237 69 6 0 -5.849328 0.279966 -1.437525 70 1 0 -7.951525 -0.074184 -1.783099 71 1 0 -4.783646 1.965396 0.699783 72 1 0 -6.566723 2.254187 -1.729354 73 1 0 -5.738635 0.004861 -2.492681 74 1 0 -6.379182 0.459518 1.487324 75 8 0 -7.790559 0.800081 0.016218 76 8 0 -7.517692 2.050258 1.916636 77 1 0 -7.583100 2.955311 1.559593 78 8 0 -6.099177 3.532077 0.376565 79 1 0 -5.616355 4.005170 -0.321441 80 8 0 -4.570337 2.374335 -1.885062 81 1 0 -3.762705 1.960536 -1.517993 82 6 0 -7.241672 -1.548335 -0.401543 83 8 0 -7.353726 -2.415372 -1.427539 84 8 0 -7.088157 -1.874615 0.753884 85 1 0 1.200952 1.452883 2.336668 86 6 0 -7.268191 -3.808893 -1.072989 87 1 0 -6.297111 -4.030646 -0.623347 88 1 0 -8.056246 -4.069147 -0.363614 89 1 0 -7.392637 -4.356253 -2.006183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1296610 0.0240929 0.0225260 Leave Link 202 at Thu Mar 27 12:39:47 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7845.9701869926 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 12:39:47 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= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 726 726 726 726 726 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 12:39:52 2014, MaxMem= 1048576000 cpu: 43.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 12:39:53 2014, MaxMem= 1048576000 cpu: 2.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= 0.000716 -0.004499 0.003229 Rot= 0.999999 -0.001157 0.000146 0.000206 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= -2856.86182641337 Leave Link 401 at Thu Mar 27 12:40:04 2014, MaxMem= 1048576000 cpu: 92.6 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.95551591061 DIIS: error= 1.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95551591061 IErMin= 1 ErrMin= 1.01D-03 ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-03 BMatP= 5.03D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.390 Goal= None Shift= 0.000 GapD= 1.390 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.47D-04 MaxDP=7.32D-03 OVMax= 9.27D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.47D-04 CP: 1.00D+00 E= -2856.96439986447 Delta-E= -0.008883953853 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96439986447 IErMin= 2 ErrMin= 1.70D-04 ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 5.03D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: -0.393D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.393D-01 0.104D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.54D-05 MaxDP=4.03D-03 DE=-8.88D-03 OVMax= 3.97D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.46D-05 CP: 1.00D+00 1.05D+00 E= -2856.96423260382 Delta-E= 0.000167260650 Rises=F Damp=F DIIS: error= 4.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96439986447 IErMin= 2 ErrMin= 1.70D-04 ErrMax= 4.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-04 BMatP= 1.40D-04 IDIUse=3 WtCom= 3.33D-01 WtEn= 6.67D-01 Coeff-Com: -0.488D-01 0.695D+00 0.354D+00 Coeff-En: 0.000D+00 0.681D+00 0.319D+00 Coeff: -0.162D-01 0.686D+00 0.331D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=3.39D-03 DE= 1.67D-04 OVMax= 3.56D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 8.57D-06 CP: 1.00D+00 1.07D+00 4.45D-01 E= -2856.96455532562 Delta-E= -0.000322721802 Rises=F Damp=F DIIS: error= 5.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96455532562 IErMin= 4 ErrMin= 5.85D-05 ErrMax= 5.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-06 BMatP= 1.40D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-01 0.231D+00 0.153D+00 0.636D+00 Coeff: -0.199D-01 0.231D+00 0.153D+00 0.636D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.37D-06 MaxDP=4.46D-04 DE=-3.23D-04 OVMax= 6.88D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96480423265 Delta-E= -0.000248907030 Rises=F Damp=F DIIS: error= 8.14D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96480423265 IErMin= 1 ErrMin= 8.14D-05 ErrMax= 8.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-06 BMatP= 9.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.37D-06 MaxDP=4.46D-04 DE=-2.49D-04 OVMax= 7.60D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -2856.96480622268 Delta-E= -0.000001990034 Rises=F Damp=F DIIS: error= 8.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96480622268 IErMin= 1 ErrMin= 8.14D-05 ErrMax= 8.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-06 BMatP= 9.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D+00 0.519D+00 Coeff: 0.481D+00 0.519D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.56D-06 MaxDP=5.87D-04 DE=-1.99D-06 OVMax= 9.24D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.51D-06 CP: 1.00D+00 9.71D-01 E= -2856.96481051068 Delta-E= -0.000004288002 Rises=F Damp=F DIIS: error= 4.77D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96481051068 IErMin= 3 ErrMin= 4.77D-05 ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-06 BMatP= 8.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-01 0.368D+00 0.603D+00 Coeff: 0.291D-01 0.368D+00 0.603D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=3.29D-04 DE=-4.29D-06 OVMax= 4.71D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 9.90D-01 6.52D-01 E= -2856.96481254328 Delta-E= -0.000002032597 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96481254328 IErMin= 4 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-07 BMatP= 3.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-02 0.222D+00 0.410D+00 0.374D+00 Coeff: -0.596D-02 0.222D+00 0.410D+00 0.374D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.51D-07 MaxDP=9.74D-05 DE=-2.03D-06 OVMax= 9.86D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 9.91D-01 6.57D-01 4.10D-01 E= -2856.96481284487 Delta-E= -0.000000301592 Rises=F Damp=F DIIS: error= 8.05D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96481284487 IErMin= 5 ErrMin= 8.05D-07 ErrMax= 8.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 3.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-02 0.106D+00 0.196D+00 0.189D+00 0.513D+00 Coeff: -0.349D-02 0.106D+00 0.196D+00 0.189D+00 0.513D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.66D-08 MaxDP=4.63D-06 DE=-3.02D-07 OVMax= 4.74D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.75D-08 CP: 1.00D+00 9.91D-01 6.56D-01 4.06D-01 8.00D-01 E= -2856.96481284668 Delta-E= -0.000000001803 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96481284668 IErMin= 6 ErrMin= 1.85D-07 ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 2.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-03 0.984D-02 0.187D-01 0.214D-01 0.199D+00 0.751D+00 Coeff: -0.489D-03 0.984D-02 0.187D-01 0.214D-01 0.199D+00 0.751D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=1.69D-06 DE=-1.80D-09 OVMax= 3.15D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 9.91D-01 6.56D-01 4.11D-01 8.58D-01 CP: 8.88D-01 E= -2856.96481284682 Delta-E= -0.000000000144 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96481284682 IErMin= 7 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-11 BMatP= 1.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-04-0.275D-02-0.479D-02-0.254D-02 0.806D-01 0.464D+00 Coeff-Com: 0.466D+00 Coeff: -0.163D-04-0.275D-02-0.479D-02-0.254D-02 0.806D-01 0.464D+00 Coeff: 0.466D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=8.69D-09 MaxDP=1.11D-06 DE=-1.44D-10 OVMax= 2.15D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.69D-09 CP: 1.00D+00 9.91D-01 6.56D-01 4.12D-01 8.64D-01 CP: 9.17D-01 5.82D-01 E= -2856.96481284691 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 3.99D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96481284691 IErMin= 8 ErrMin= 3.99D-08 ErrMax= 3.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 4.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.527D-04-0.295D-02-0.535D-02-0.445D-02 0.207D-01 0.172D+00 Coeff-Com: 0.271D+00 0.550D+00 Coeff: 0.527D-04-0.295D-02-0.535D-02-0.445D-02 0.207D-01 0.172D+00 Coeff: 0.271D+00 0.550D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.69D-09 MaxDP=2.69D-07 DE=-8.73D-11 OVMax= 5.04D-07 SCF Done: E(RB3LYP) = -2856.96481285 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0086 KE= 2.832555276599D+03 PE=-2.238359652627D+04 EE= 8.848106249834D+03 Leave Link 502 at Thu Mar 27 12:46:45 2014, MaxMem= 1048576000 cpu: 3189.4 (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 Thu Mar 27 12:46:45 2014, MaxMem= 1048576000 cpu: 6.2 (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 Thu Mar 27 12:46:45 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 Thu Mar 27 12:48:45 2014, MaxMem= 1048576000 cpu: 950.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.74036793D-01 2.28238985D-01-1.21152912D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013363 0.001035067 -0.000290187 2 6 -0.000181956 0.000092696 -0.001583207 3 6 0.000147005 0.000004161 0.000079164 4 6 -0.000079075 -0.000409224 0.000107233 5 6 0.000333372 0.000440943 0.000162957 6 1 0.000520932 0.000390010 0.000174371 7 1 -0.000407863 0.000207898 -0.000194109 8 1 0.000123788 0.000073988 -0.000390543 9 1 0.000381227 0.000326461 0.000781873 10 8 0.000239922 -0.001392572 -0.000378824 11 8 0.000787633 0.000017773 -0.000114688 12 8 -0.000152080 -0.000271001 -0.000245290 13 1 -0.000048531 0.000283313 0.000149963 14 8 -0.000110390 -0.000114497 -0.000057326 15 1 0.000103630 0.000089378 -0.000001962 16 6 -0.002092377 0.000388274 0.002352523 17 8 0.001510820 -0.000352331 -0.001170998 18 8 0.000433297 0.000172669 0.000220804 19 6 -0.000424976 -0.000049502 0.000063775 20 1 -0.000459453 0.000149972 0.000374536 21 1 0.000508719 -0.000329555 0.000214829 22 1 -0.000133293 0.000086558 -0.000438767 23 6 -0.000258278 0.000113322 -0.000842406 24 6 0.000884418 0.000219636 0.000036430 25 6 0.000065756 0.000352569 0.001190707 26 6 -0.000867847 0.000921445 0.000487825 27 6 -0.000332028 -0.000460768 0.000522063 28 1 -0.000429245 -0.000246419 0.000313263 29 1 -0.000084857 -0.000144835 -0.000502693 30 1 0.000397270 -0.000403484 0.000257037 31 1 0.000644795 -0.000211880 0.000148715 32 1 -0.000058352 0.000101516 -0.000197834 33 8 -0.000630159 -0.000350752 -0.000050519 34 8 -0.000555147 0.000717668 -0.000060520 35 8 0.000268669 0.000078385 -0.000026359 36 1 0.000245362 -0.000071329 0.000019559 37 8 0.000969870 -0.000950331 0.000306032 38 1 0.000046162 0.000140635 -0.001283872 39 6 -0.000515812 -0.001280361 -0.000670596 40 8 -0.000410846 0.000701067 -0.000187118 41 8 0.000202334 0.000565026 0.000524631 42 6 0.000116378 -0.000337362 -0.000441801 43 6 -0.000047980 -0.000114341 0.000611117 44 6 0.000002954 0.000631636 0.000058947 45 6 -0.000689049 0.000564467 -0.000041636 46 6 -0.000556509 0.000097116 -0.000257958 47 1 -0.000332120 -0.000156270 0.000508598 48 1 -0.000272948 -0.000356908 -0.000226755 49 1 0.000277421 -0.000293096 0.000155663 50 1 0.000102738 -0.000083027 0.000542082 51 1 0.000201928 -0.000197361 -0.000549745 52 8 0.000124831 0.000218843 -0.000002899 53 8 0.000153716 -0.000631163 -0.000126293 54 8 -0.000204377 0.000184678 -0.000168484 55 1 -0.000134456 -0.000029749 0.000046864 56 8 -0.000121049 0.000077106 -0.000129336 57 1 0.000374139 -0.000118154 -0.000059481 58 6 0.000752135 -0.001098137 -0.000345578 59 8 -0.000420684 0.000768383 -0.000250793 60 8 0.000524625 0.000101500 0.000827524 61 6 -0.000076202 -0.000418211 0.000071039 62 1 -0.000343076 0.000282840 -0.000473978 63 1 -0.000128990 0.000049150 0.000457083 64 1 0.000474371 -0.000054128 -0.000113127 65 6 -0.001052546 -0.000170734 0.001029007 66 6 0.000311616 0.000666737 -0.000708414 67 6 -0.000297098 -0.000302863 -0.000248291 68 6 0.000381716 -0.000376550 0.000259831 69 6 0.000503624 0.000396024 0.000479398 70 1 -0.000492345 0.000303962 -0.000437417 71 1 0.000413547 -0.000077261 0.000277451 72 1 -0.000658268 0.000157515 -0.000338521 73 1 0.000056742 -0.000065840 -0.000449594 74 1 0.000359073 -0.000575854 0.000255518 75 8 0.000037649 -0.000009282 -0.000068516 76 8 -0.000285759 0.000246171 -0.000102745 77 1 -0.000177592 -0.000066013 0.000101548 78 8 -0.000056352 0.000132064 0.000068649 79 1 0.000104721 0.000023065 0.000151872 80 8 -0.000268905 0.000226695 -0.000204557 81 1 -0.000077957 0.000071852 -0.000025242 82 6 0.001933387 0.000911575 -0.000972341 83 8 -0.000480968 -0.000344825 0.000370960 84 8 -0.000944259 -0.000594343 0.000701684 85 1 0.000358614 -0.000225604 0.000061816 86 6 -0.000047238 0.000241976 -0.000037137 87 1 0.000450647 0.000050888 0.000176077 88 1 -0.000370340 -0.000092847 0.000307910 89 1 -0.000075287 -0.000245908 -0.000540468 ------------------------------------------------------------------- Cartesian Forces: Max 0.002352523 RMS 0.000495471 Leave Link 716 at Thu Mar 27 12:48:45 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 0.002342794 RMS 0.000422181 Search for a local minimum. Step number 22 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42218D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 20 21 22 DE= -4.34D-04 DEPred=-5.20D-04 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 6.9198D-01 6.0976D-01 Trust test= 8.35D-01 RLast= 2.03D-01 DXMaxT set to 6.10D-01 ITU= 1 0 0 0 -1 0 -1 1 1 0 1 0 0 1 0 1 0 -1 1 0 ITU= 1 0 Eigenvalues --- 0.00194 0.00289 0.00338 0.00352 0.00398 Eigenvalues --- 0.00524 0.00548 0.00581 0.00598 0.00662 Eigenvalues --- 0.00723 0.00817 0.00875 0.01111 0.01228 Eigenvalues --- 0.01278 0.01287 0.01297 0.01301 0.01353 Eigenvalues --- 0.01389 0.01437 0.01450 0.01462 0.01495 Eigenvalues --- 0.01551 0.01556 0.01564 0.01592 0.01622 Eigenvalues --- 0.01720 0.01770 0.01927 0.02028 0.02148 Eigenvalues --- 0.02170 0.02199 0.02350 0.02562 0.02790 Eigenvalues --- 0.03066 0.03098 0.03220 0.03339 0.03390 Eigenvalues --- 0.03553 0.03702 0.03830 0.03868 0.04127 Eigenvalues --- 0.04250 0.04288 0.04456 0.04562 0.04583 Eigenvalues --- 0.04646 0.04783 0.04821 0.04855 0.04937 Eigenvalues --- 0.04951 0.05005 0.05116 0.05181 0.05230 Eigenvalues --- 0.05284 0.05306 0.05379 0.05453 0.05687 Eigenvalues --- 0.05703 0.05788 0.05894 0.05961 0.06071 Eigenvalues --- 0.06283 0.06453 0.06567 0.06711 0.06833 Eigenvalues --- 0.06878 0.06923 0.06961 0.07053 0.07114 Eigenvalues --- 0.07194 0.07288 0.07514 0.07713 0.07734 Eigenvalues --- 0.07875 0.08311 0.08828 0.09080 0.09365 Eigenvalues --- 0.09616 0.09626 0.10220 0.10233 0.10257 Eigenvalues --- 0.10529 0.10668 0.10715 0.10721 0.10865 Eigenvalues --- 0.11430 0.11730 0.12483 0.12562 0.13141 Eigenvalues --- 0.13962 0.15560 0.15727 0.15802 0.15914 Eigenvalues --- 0.15929 0.15972 0.15983 0.15994 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16013 0.16019 0.16042 0.16066 Eigenvalues --- 0.16097 0.16128 0.16319 0.16540 0.16747 Eigenvalues --- 0.17114 0.17353 0.18242 0.18518 0.18665 Eigenvalues --- 0.19086 0.19346 0.19734 0.19956 0.20073 Eigenvalues --- 0.20216 0.20696 0.20714 0.21000 0.21205 Eigenvalues --- 0.21810 0.23293 0.23388 0.23941 0.24425 Eigenvalues --- 0.24764 0.24932 0.24956 0.25007 0.25011 Eigenvalues --- 0.25067 0.25177 0.25305 0.25684 0.25904 Eigenvalues --- 0.26068 0.26673 0.26863 0.26942 0.27475 Eigenvalues --- 0.27611 0.27742 0.27790 0.27921 0.28153 Eigenvalues --- 0.28211 0.28699 0.29450 0.29908 0.30402 Eigenvalues --- 0.30429 0.30451 0.30545 0.30564 0.30605 Eigenvalues --- 0.30619 0.30697 0.30742 0.30790 0.30852 Eigenvalues --- 0.30894 0.30917 0.30993 0.31050 0.31082 Eigenvalues --- 0.31222 0.31285 0.31507 0.31656 0.31717 Eigenvalues --- 0.31770 0.31839 0.31875 0.31922 0.31930 Eigenvalues --- 0.31950 0.31991 0.32505 0.33182 0.33477 Eigenvalues --- 0.33799 0.36001 0.36375 0.37116 0.37684 Eigenvalues --- 0.38407 0.38874 0.39838 0.40327 0.40684 Eigenvalues --- 0.40915 0.41024 0.41182 0.41232 0.41405 Eigenvalues --- 0.41988 0.42085 0.42758 0.42850 0.43059 Eigenvalues --- 0.43389 0.43656 0.43721 0.43944 0.44185 Eigenvalues --- 0.44326 0.44643 0.46983 0.47535 0.47994 Eigenvalues --- 0.50675 0.51950 0.52214 0.52679 0.53224 Eigenvalues --- 0.53322 0.53503 0.53692 0.53803 0.53853 Eigenvalues --- 0.53921 0.54090 0.54118 0.54397 0.55095 Eigenvalues --- 0.55607 0.59746 0.87904 0.89924 0.90281 Eigenvalues --- 0.90805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-1.62337060D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 1.56D-04 SmlDif= 1.00D-05 RMS Error= 0.9581515778D-03 NUsed= 4 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.74363 0.09963 0.03843 0.11831 Iteration 1 RMS(Cart)= 0.03547566 RMS(Int)= 0.00031942 Iteration 2 RMS(Cart)= 0.00079951 RMS(Int)= 0.00000914 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000913 ITry= 1 IFail=0 DXMaxC= 2.82D-01 DCOld= 1.00D+10 DXMaxT= 6.10D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51854 0.00041 0.00055 -0.00057 -0.00002 2.51852 R2 2.61513 -0.00164 -0.00069 -0.00105 -0.00175 2.61338 R3 2.84554 -0.00011 -0.00105 0.00018 -0.00086 2.84468 R4 2.88842 0.00018 0.00022 0.00059 0.00081 2.88923 R5 2.06042 0.00083 0.00071 -0.00005 0.00066 2.06108 R6 2.69926 -0.00028 -0.00150 0.00144 -0.00006 2.69920 R7 2.67988 0.00053 0.00194 -0.00411 -0.00217 2.67771 R8 2.90299 0.00016 0.00010 0.00013 0.00024 2.90323 R9 2.06717 0.00067 0.00064 -0.00023 0.00041 2.06758 R10 2.68147 0.00016 0.00000 0.00024 0.00024 2.68171 R11 2.83533 0.00015 -0.00035 0.00124 0.00089 2.83622 R12 2.08608 0.00037 0.00023 0.00011 0.00033 2.08641 R13 2.68505 0.00002 0.00000 0.00014 0.00014 2.68519 R14 2.04953 0.00033 0.00019 0.00018 0.00038 2.04991 R15 2.71223 0.00105 -0.00009 0.00116 0.00107 2.71330 R16 1.83743 -0.00010 -0.00010 0.00002 -0.00008 1.83735 R17 1.83745 0.00001 -0.00004 0.00008 0.00004 1.83749 R18 2.52248 0.00047 0.00097 -0.00127 -0.00030 2.52218 R19 2.30148 -0.00041 -0.00014 -0.00043 -0.00057 2.30091 R20 2.72484 -0.00033 -0.00070 0.00110 0.00041 2.72525 R21 2.06312 0.00053 0.00027 0.00094 0.00121 2.06434 R22 2.05846 0.00060 0.00066 -0.00045 0.00021 2.05867 R23 2.06388 0.00039 0.00047 -0.00048 -0.00001 2.06388 R24 2.90162 0.00088 0.00124 -0.00039 0.00083 2.90245 R25 2.07821 0.00044 0.00020 -0.00018 0.00002 2.07823 R26 2.71183 -0.00036 0.00050 -0.00008 0.00041 2.71224 R27 2.91140 -0.00040 -0.00035 0.00026 -0.00009 2.91130 R28 2.88918 0.00046 0.00063 -0.00105 -0.00040 2.88877 R29 2.06663 0.00012 0.00016 -0.00021 -0.00005 2.06657 R30 2.71060 -0.00103 -0.00069 -0.00129 -0.00198 2.70862 R31 2.64842 0.00137 0.00077 0.00272 0.00350 2.65192 R32 2.94602 0.00079 0.00061 -0.00091 -0.00029 2.94573 R33 2.06209 0.00053 0.00057 -0.00012 0.00045 2.06254 R34 2.68962 -0.00030 -0.00023 -0.00042 -0.00065 2.68897 R35 2.97335 0.00032 0.00080 0.00099 0.00178 2.97513 R36 2.07675 0.00052 0.00013 0.00029 0.00042 2.07717 R37 2.65222 0.00141 0.00125 0.00018 0.00142 2.65364 R38 2.06171 0.00063 0.00047 0.00006 0.00053 2.06224 R39 2.71861 0.00101 0.00076 0.00094 0.00170 2.72031 R40 1.83595 -0.00006 0.00004 -0.00012 -0.00008 1.83587 R41 1.85011 -0.00026 -0.00043 -0.00072 -0.00115 1.84896 R42 2.51302 0.00037 0.00023 0.00064 0.00086 2.51389 R43 2.28906 0.00051 0.00017 -0.00002 0.00014 2.28921 R44 1.86216 -0.00024 -0.00025 0.00046 0.00021 1.86236 R45 2.91531 -0.00073 -0.00020 0.00071 0.00051 2.91582 R46 2.07337 0.00062 0.00058 0.00011 0.00068 2.07406 R47 2.69624 0.00025 -0.00060 -0.00002 -0.00061 2.69563 R48 2.88100 0.00004 0.00030 -0.00027 0.00002 2.88102 R49 2.92576 -0.00034 -0.00099 0.00033 -0.00066 2.92510 R50 2.06387 0.00055 0.00049 -0.00036 0.00013 2.06399 R51 2.69126 0.00036 -0.00027 0.00085 0.00058 2.69185 R52 2.65655 0.00049 0.00047 0.00084 0.00131 2.65787 R53 2.88810 0.00061 0.00042 -0.00128 -0.00086 2.88724 R54 2.07664 0.00049 0.00033 0.00027 0.00060 2.07724 R55 2.67887 -0.00003 0.00023 0.00008 0.00031 2.67918 R56 2.95239 0.00013 -0.00034 0.00006 -0.00029 2.95210 R57 2.06811 0.00040 0.00066 0.00003 0.00069 2.06881 R58 2.67978 0.00025 -0.00003 0.00061 0.00058 2.68036 R59 2.05365 0.00055 0.00053 -0.00039 0.00014 2.05379 R60 2.71751 0.00070 0.00079 0.00073 0.00152 2.71904 R61 1.84107 0.00013 -0.00010 -0.00017 -0.00028 1.84080 R62 1.83800 0.00023 0.00015 0.00056 0.00070 1.83870 R63 2.52463 0.00082 0.00024 0.00058 0.00082 2.52545 R64 2.29416 0.00097 0.00023 -0.00007 0.00016 2.29431 R65 2.72787 -0.00017 -0.00012 0.00016 0.00004 2.72791 R66 2.05662 0.00064 0.00055 -0.00014 0.00041 2.05703 R67 2.06278 0.00047 0.00044 -0.00027 0.00017 2.06295 R68 2.06278 0.00048 0.00042 -0.00008 0.00034 2.06312 R69 2.94046 0.00093 0.00105 0.00112 0.00217 2.94263 R70 2.06597 0.00066 0.00071 -0.00038 0.00033 2.06629 R71 2.66709 -0.00037 -0.00083 0.00037 -0.00046 2.66663 R72 2.90082 0.00008 0.00017 -0.00109 -0.00092 2.89990 R73 2.93862 -0.00033 0.00032 -0.00048 -0.00016 2.93846 R74 2.06238 0.00072 0.00076 -0.00056 0.00020 2.06258 R75 2.73607 -0.00014 -0.00059 0.00137 0.00078 2.73685 R76 2.59991 0.00033 0.00010 0.00032 0.00042 2.60033 R77 2.90333 0.00012 -0.00018 -0.00125 -0.00143 2.90190 R78 2.07565 0.00050 0.00040 -0.00014 0.00026 2.07591 R79 2.69233 0.00016 0.00001 -0.00005 -0.00003 2.69230 R80 2.89331 0.00016 -0.00026 0.00050 0.00024 2.89355 R81 2.06951 0.00074 0.00072 -0.00041 0.00031 2.06982 R82 2.67345 -0.00005 0.00024 -0.00029 -0.00004 2.67340 R83 2.07120 0.00045 0.00018 0.00021 0.00038 2.07158 R84 1.84273 -0.00009 0.00003 -0.00045 -0.00042 1.84231 R85 1.83619 -0.00005 0.00011 0.00009 0.00020 1.83640 R86 1.84985 -0.00010 -0.00009 0.00010 0.00000 1.84985 R87 2.54726 0.00007 0.00074 -0.00092 -0.00017 2.54709 R88 2.28730 0.00071 -0.00025 0.00029 0.00005 2.28734 R89 2.72207 0.00002 -0.00034 0.00034 0.00000 2.72208 R90 2.06521 0.00046 0.00049 -0.00024 0.00025 2.06546 R91 2.06316 0.00049 0.00048 -0.00020 0.00029 2.06344 R92 2.05793 0.00059 0.00057 -0.00026 0.00031 2.05824 A1 2.18256 0.00045 -0.00015 0.00143 0.00129 2.18384 A2 2.17630 0.00154 -0.00205 0.00921 0.00718 2.18349 A3 1.91935 -0.00200 0.00158 -0.00971 -0.00811 1.91124 A4 1.97427 -0.00001 -0.00063 0.00344 0.00280 1.97708 A5 1.92977 0.00015 0.00061 -0.00078 -0.00017 1.92960 A6 1.85293 0.00047 0.00011 0.00201 0.00211 1.85504 A7 1.82386 -0.00034 0.00026 -0.00303 -0.00276 1.82110 A8 1.93357 0.00007 0.00015 0.00299 0.00312 1.93669 A9 1.95193 -0.00037 -0.00052 -0.00481 -0.00532 1.94661 A10 1.93551 -0.00030 -0.00040 -0.00089 -0.00129 1.93422 A11 1.88544 0.00003 -0.00027 0.00124 0.00097 1.88641 A12 1.95845 0.00024 0.00002 0.00122 0.00124 1.95969 A13 1.88559 0.00015 0.00072 -0.00093 -0.00021 1.88538 A14 1.94126 -0.00002 -0.00008 -0.00023 -0.00031 1.94095 A15 1.85339 -0.00009 0.00006 -0.00042 -0.00036 1.85303 A16 1.93411 -0.00013 -0.00005 0.00064 0.00060 1.93471 A17 1.88532 -0.00004 -0.00048 0.00003 -0.00046 1.88486 A18 1.93195 0.00011 0.00066 -0.00102 -0.00036 1.93159 A19 1.87033 0.00023 0.00005 0.00187 0.00192 1.87226 A20 1.91716 -0.00007 -0.00003 -0.00133 -0.00136 1.91580 A21 1.92379 -0.00010 -0.00018 -0.00008 -0.00026 1.92353 A22 2.11260 -0.00028 0.00064 -0.00203 -0.00139 2.11122 A23 2.09495 0.00036 -0.00043 0.00262 0.00219 2.09714 A24 2.07073 -0.00008 -0.00013 -0.00098 -0.00110 2.06962 A25 2.02524 -0.00005 -0.00126 -0.00065 -0.00191 2.02333 A26 2.04217 0.00039 0.00206 -0.00568 -0.00362 2.03855 A27 1.85688 0.00049 0.00059 0.00088 0.00146 1.85835 A28 1.84611 0.00018 0.00045 -0.00041 0.00004 1.84615 A29 2.08335 0.00008 0.00075 -0.00619 -0.00543 2.07792 A30 2.10467 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-2.62287 0.00004 -0.00272 -0.00322 -0.00594 -2.62881 D140 1.52225 0.00027 -0.00181 -0.00459 -0.00641 1.51585 D141 -2.70263 0.00002 -0.00208 -0.00386 -0.00594 -2.70857 D142 1.52518 -0.00007 -0.00267 -0.00290 -0.00557 1.51961 D143 -0.61288 0.00016 -0.00176 -0.00428 -0.00604 -0.61892 D144 -0.54500 0.00019 0.00432 0.00216 0.00648 -0.53852 D145 -2.65367 0.00030 0.00486 0.00134 0.00620 -2.64748 D146 1.54089 -0.00037 0.00450 -0.00081 0.00369 1.54457 D147 -2.65710 0.00019 0.00011 -0.01235 -0.01224 -2.66934 D148 -0.55076 -0.00001 -0.00071 -0.01167 -0.01238 -0.56314 D149 1.47326 0.00053 -0.00031 -0.00995 -0.01026 1.46300 D150 1.04867 0.00002 0.00054 -0.00086 -0.00032 1.04834 D151 3.13076 -0.00003 0.00045 -0.00166 -0.00121 3.12955 D152 -1.06928 -0.00006 0.00068 0.00107 0.00174 -1.06754 D153 3.08968 0.00009 0.00080 -0.00091 -0.00012 3.08956 D154 -1.11141 0.00004 0.00071 -0.00171 -0.00100 -1.11241 D155 0.97173 0.00001 0.00094 0.00101 0.00195 0.97368 D156 -1.09175 0.00017 0.00094 -0.00153 -0.00059 -1.09234 D157 0.99035 0.00011 0.00085 -0.00233 -0.00148 0.98887 D158 3.07349 0.00008 0.00108 0.00040 0.00147 3.07496 D159 0.86074 -0.00015 -0.00209 -0.00610 -0.00820 0.85254 D160 2.96852 0.00009 -0.00209 -0.00505 -0.00714 2.96138 D161 -1.23997 0.00014 -0.00136 -0.00710 -0.00846 -1.24843 D162 -2.51781 0.00033 -0.00219 0.00826 0.00607 -2.51174 D163 -0.43958 0.00014 -0.00095 0.00804 0.00709 -0.43249 D164 1.65013 -0.00017 -0.00263 0.00938 0.00674 1.65687 D165 1.66903 0.00027 -0.00274 0.01002 0.00727 1.67631 D166 -2.53592 0.00008 -0.00150 0.00980 0.00830 -2.52762 D167 -0.44621 -0.00023 -0.00319 0.01114 0.00795 -0.43826 D168 -0.45376 0.00038 -0.00266 0.00489 0.00224 -0.45152 D169 1.62448 0.00020 -0.00142 0.00468 0.00326 1.62773 D170 -2.56900 -0.00012 -0.00310 0.00602 0.00291 -2.56609 D171 2.44090 0.00015 0.00916 0.03095 0.04011 2.48102 D172 0.33692 0.00015 0.00921 0.03299 0.04221 0.37912 D173 -1.76602 0.00025 0.00967 0.03008 0.03974 -1.72627 D174 2.71338 0.00030 0.00235 0.01493 0.01728 2.73066 D175 -1.51220 0.00006 0.00132 0.01373 0.01505 -1.49715 D176 0.63274 0.00023 0.00172 0.01495 0.01668 0.64942 D177 3.08877 -0.00009 -0.00206 -0.00526 -0.00730 3.08146 D178 0.00767 0.00014 0.00198 0.00530 0.00727 0.01493 D179 -3.12556 -0.00001 -0.00064 0.00154 0.00090 -3.12466 D180 -1.03606 0.00000 -0.00079 0.00190 0.00110 -1.03496 D181 1.07200 0.00004 -0.00074 0.00232 0.00158 1.07358 D182 -2.56218 0.00009 0.00200 -0.00321 -0.00121 -2.56338 D183 1.60865 -0.00030 0.00248 -0.00651 -0.00403 1.60462 D184 -0.49545 -0.00001 0.00197 -0.00333 -0.00135 -0.49681 D185 1.68194 0.00022 0.00269 -0.00239 0.00031 1.68224 D186 -0.43043 -0.00017 0.00317 -0.00569 -0.00251 -0.43294 D187 -2.53453 0.00012 0.00267 -0.00251 0.00016 -2.53437 D188 -0.51760 0.00021 0.00194 -0.00382 -0.00188 -0.51948 D189 -2.62996 -0.00018 0.00242 -0.00712 -0.00470 -2.63466 D190 1.54912 0.00010 0.00191 -0.00394 -0.00203 1.54709 D191 -0.68694 0.00014 -0.00407 0.00684 0.00278 -0.68416 D192 -2.74769 0.00024 -0.00398 0.00756 0.00358 -2.74411 D193 1.48444 0.00027 -0.00329 0.00464 0.00135 1.48579 D194 -1.43006 -0.00030 0.01579 -0.00810 0.00770 -1.42236 D195 1.66215 0.00048 0.02416 -0.00709 0.01706 1.67921 D196 0.61440 -0.00023 0.01635 -0.00990 0.00646 0.62086 D197 -2.57658 0.00055 0.02472 -0.00889 0.01582 -2.56076 D198 2.64313 -0.00034 0.01564 -0.00811 0.00753 2.65066 D199 -0.54785 0.00044 0.02401 -0.00711 0.01690 -0.53095 D200 1.70994 0.00000 0.00501 0.00020 0.00522 1.71515 D201 -0.39135 -0.00007 0.00510 0.00013 0.00524 -0.38611 D202 -2.47054 0.00009 0.00524 -0.00058 0.00467 -2.46587 D203 -0.36907 -0.00013 0.00470 0.00073 0.00542 -0.36364 D204 -2.47036 -0.00020 0.00479 0.00066 0.00545 -2.46491 D205 1.73364 -0.00003 0.00493 -0.00005 0.00488 1.73852 D206 -2.46663 0.00016 0.00479 0.00182 0.00661 -2.46002 D207 1.71527 0.00009 0.00488 0.00175 0.00663 1.72190 D208 -0.36392 0.00026 0.00502 0.00104 0.00606 -0.35786 D209 1.12584 0.00019 0.00019 -0.00394 -0.00374 1.12211 D210 -0.98233 0.00015 -0.00022 -0.00309 -0.00331 -0.98564 D211 -3.02185 0.00023 0.00026 -0.00373 -0.00347 -3.02531 D212 0.59049 0.00004 0.00397 -0.00932 -0.00535 0.58514 D213 2.72612 0.00013 0.00407 -0.00882 -0.00475 2.72138 D214 -1.51559 0.00005 0.00382 -0.00902 -0.00520 -1.52079 D215 -0.68819 -0.00016 -0.00569 -0.00103 -0.00673 -0.69492 D216 1.32318 -0.00019 -0.00638 -0.00335 -0.00973 1.31345 D217 -2.95795 -0.00031 -0.00667 -0.00333 -0.01000 -2.96795 D218 1.40777 -0.00005 -0.00636 -0.00011 -0.00646 1.40130 D219 -2.86405 -0.00007 -0.00705 -0.00242 -0.00946 -2.87351 D220 -0.86200 -0.00020 -0.00734 -0.00240 -0.00974 -0.87174 D221 -2.77933 -0.00001 -0.00598 -0.00121 -0.00720 -2.78652 D222 -0.76796 -0.00003 -0.00668 -0.00352 -0.01020 -0.77815 D223 1.23409 -0.00016 -0.00697 -0.00350 -0.01047 1.22362 D224 -2.81172 -0.00009 0.01187 -0.01567 -0.00381 -2.81553 D225 -0.68861 -0.00018 0.01113 -0.01570 -0.00456 -0.69317 D226 1.40282 -0.00005 0.01205 -0.01706 -0.00501 1.39781 D227 -0.95130 0.00017 0.00226 0.00400 0.00626 -0.94504 D228 1.10724 0.00014 0.00174 0.00329 0.00503 1.11227 D229 -3.07825 0.00001 0.00234 0.00148 0.00383 -3.07442 D230 -2.96429 0.00010 0.00224 0.00598 0.00822 -2.95607 D231 -0.90576 0.00006 0.00172 0.00527 0.00699 -0.89877 D232 1.19194 -0.00007 0.00232 0.00346 0.00579 1.19773 D233 1.28112 0.00024 0.00261 0.00639 0.00900 1.29012 D234 -2.94353 0.00021 0.00209 0.00568 0.00777 -2.93576 D235 -0.84583 0.00008 0.00269 0.00387 0.00657 -0.83927 D236 1.16901 0.00003 -0.00069 -0.00419 -0.00488 1.16413 D237 -1.04995 -0.00010 -0.00085 -0.00664 -0.00749 -1.05744 D238 -3.09860 0.00002 -0.00039 -0.00510 -0.00549 -3.10409 D239 3.08444 0.00035 0.00308 -0.00209 0.00100 3.08544 D240 -0.00862 -0.00045 -0.00517 -0.00302 -0.00820 -0.01682 D241 -1.06845 0.00000 0.00129 -0.00118 0.00012 -1.06834 D242 1.03700 -0.00001 0.00138 -0.00151 -0.00013 1.03687 D243 3.12661 0.00003 0.00141 -0.00128 0.00013 3.12674 Item Value Threshold Converged? Maximum Force 0.002343 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.281585 0.001800 NO RMS Displacement 0.035445 0.001200 NO Predicted change in Energy=-2.292054D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 12:48:46 2014, MaxMem= 1048576000 cpu: 7.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.949331 -0.600788 -0.301134 2 6 0 5.456875 0.895428 0.800706 3 6 0 5.735957 1.894822 -0.322193 4 6 0 5.909223 1.171516 -1.666476 5 6 0 6.744282 -0.064966 -1.504070 6 1 0 6.672833 2.411064 -0.092299 7 1 0 4.911091 0.849963 -2.011917 8 1 0 7.094403 -0.575422 -2.394890 9 1 0 5.420359 1.356196 1.788601 10 8 0 6.513662 -0.060851 0.895188 11 8 0 4.222185 0.276485 0.484026 12 8 0 4.739879 2.902135 -0.405860 13 1 0 3.882667 2.443333 -0.401283 14 8 0 6.506922 2.032460 -2.625955 15 1 0 5.946075 2.826254 -2.654572 16 6 0 7.566205 -1.950464 -0.048382 17 8 0 8.767456 -2.016162 0.529587 18 8 0 6.950446 -2.970798 -0.297936 19 6 0 9.503168 -0.810961 0.822819 20 1 0 9.149417 -0.380834 1.762600 21 1 0 10.543122 -1.120982 0.918599 22 1 0 9.403212 -0.081056 0.016561 23 6 0 2.626367 -0.445725 2.175501 24 6 0 1.438455 -0.654231 0.054618 25 6 0 1.982668 -2.078933 -0.049794 26 6 0 3.477329 -2.073322 0.392754 27 6 0 3.827338 -0.836083 1.301257 28 1 0 2.498192 -1.229273 2.936473 29 1 0 1.952100 -2.431516 -1.082273 30 1 0 3.609152 -2.973846 1.009112 31 1 0 4.651940 -1.093871 1.967962 32 1 0 2.102248 0.028486 -0.483156 33 8 0 1.395098 -0.322462 1.448359 34 8 0 0.172251 -0.405792 -0.497066 35 8 0 1.195715 -2.987402 0.711882 36 1 0 1.016684 -2.572031 1.571663 37 8 0 4.248613 -2.118888 -0.779830 38 1 0 5.143686 -2.472631 -0.603672 39 6 0 2.879325 0.869700 2.936487 40 8 0 1.927148 1.793972 2.842931 41 8 0 3.897299 1.026122 3.574250 42 6 0 -2.034787 0.291079 0.223017 43 6 0 -3.638428 -0.725526 -1.224437 44 6 0 -3.132556 -2.041699 -0.585877 45 6 0 -1.605503 -2.074719 -0.623105 46 6 0 -1.015864 -0.866527 0.172519 47 1 0 -2.729222 0.073338 1.044570 48 1 0 -3.516099 -2.870881 -1.197150 49 1 0 -1.246069 -2.999620 -0.160637 50 1 0 -0.782488 -1.159423 1.192774 51 1 0 -3.702028 -0.816368 -2.311012 52 8 0 -2.755451 0.370600 -1.005450 53 8 0 -4.906856 -0.481549 -0.667876 54 8 0 -3.532941 -2.177217 0.767404 55 1 0 -4.488155 -1.991086 0.809922 56 8 0 -1.238452 -2.027849 -1.992374 57 1 0 -0.442856 -1.469630 -2.038719 58 6 0 -1.403032 1.640538 0.545765 59 8 0 -1.884569 2.629896 -0.212710 60 8 0 -0.610246 1.806930 1.450109 61 6 0 -1.389882 3.952373 0.087574 62 1 0 -1.901117 4.612908 -0.610447 63 1 0 -1.623384 4.218406 1.120258 64 1 0 -0.309020 3.993391 -0.060687 65 6 0 -7.279528 -0.101622 -0.914378 66 6 0 -6.819058 1.303880 0.998403 67 6 0 -5.743634 2.142357 0.251185 68 6 0 -5.697623 1.787852 -1.242247 69 6 0 -5.860774 0.277292 -1.432401 70 1 0 -7.970381 -0.055496 -1.760663 71 1 0 -4.762367 1.939925 0.701625 72 1 0 -6.575599 2.253900 -1.702300 73 1 0 -5.760742 0.008681 -2.490500 74 1 0 -6.364383 0.448465 1.501237 75 8 0 -7.785284 0.803978 0.042364 76 8 0 -7.489067 2.046635 1.943322 77 1 0 -7.546979 2.954252 1.592146 78 8 0 -6.064145 3.522382 0.401462 79 1 0 -5.579857 3.992997 -0.297352 80 8 0 -4.581498 2.372002 -1.886001 81 1 0 -3.769735 1.957865 -1.528546 82 6 0 -7.256434 -1.547030 -0.399466 83 8 0 -7.375173 -2.403924 -1.433084 84 8 0 -7.109377 -1.884546 0.753595 85 1 0 1.181502 1.479761 2.280316 86 6 0 -7.294932 -3.801004 -1.091534 87 1 0 -6.323511 -4.031013 -0.646475 88 1 0 -8.082235 -4.064269 -0.382203 89 1 0 -7.424254 -4.339291 -2.029523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1300833 0.0240879 0.0225065 Leave Link 202 at Thu Mar 27 12:48:46 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7848.5483740026 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 12:48:46 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= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 726 726 726 726 726 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 12:48:51 2014, MaxMem= 1048576000 cpu: 43.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 12:48:52 2014, MaxMem= 1048576000 cpu: 2.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.003595 0.000557 0.004572 Rot= 0.999999 0.001226 0.000325 0.000022 Ang= 0.15 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= -2856.86079429350 Leave Link 401 at Thu Mar 27 12:49:03 2014, MaxMem= 1048576000 cpu: 92.6 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.95667541071 DIIS: error= 1.35D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95667541071 IErMin= 1 ErrMin= 1.35D-03 ErrMax= 1.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-03 BMatP= 4.28D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.35D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.393 Goal= None Shift= 0.000 GapD= 1.393 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.44D-04 MaxDP=1.55D-02 OVMax= 1.83D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.44D-04 CP: 1.00D+00 E= -2856.96446431259 Delta-E= -0.007788901876 Rises=F Damp=F DIIS: error= 2.59D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96446431259 IErMin= 2 ErrMin= 2.59D-04 ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 4.28D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 Coeff-Com: -0.515D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.513D-01 0.105D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.97D-05 MaxDP=3.15D-03 DE=-7.79D-03 OVMax= 4.69D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.86D-05 CP: 1.00D+00 1.05D+00 E= -2856.96440624963 Delta-E= 0.000058062955 Rises=F Damp=F DIIS: error= 4.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96446431259 IErMin= 2 ErrMin= 2.59D-04 ErrMax= 4.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-04 BMatP= 1.03D-04 IDIUse=3 WtCom= 3.17D-01 WtEn= 6.83D-01 Coeff-Com: -0.495D-01 0.677D+00 0.373D+00 Coeff-En: 0.000D+00 0.609D+00 0.391D+00 Coeff: -0.157D-01 0.631D+00 0.385D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=2.73D-03 DE= 5.81D-05 OVMax= 4.43D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 8.84D-06 CP: 1.00D+00 1.07D+00 4.09D-01 E= -2856.96458275329 Delta-E= -0.000176503652 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96458275329 IErMin= 4 ErrMin= 1.51D-04 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-05 BMatP= 1.03D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: -0.189D-01 0.210D+00 0.239D+00 0.570D+00 Coeff-En: 0.000D+00 0.000D+00 0.609D-01 0.939D+00 Coeff: -0.188D-01 0.209D+00 0.238D+00 0.571D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.12D-06 MaxDP=8.35D-04 DE=-1.77D-04 OVMax= 1.13D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96483621827 Delta-E= -0.000253464983 Rises=F Damp=F DIIS: error= 7.48D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96483621827 IErMin= 1 ErrMin= 7.48D-05 ErrMax= 7.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-06 BMatP= 9.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.12D-06 MaxDP=8.35D-04 DE=-2.53D-04 OVMax= 6.18D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -2856.96483831087 Delta-E= -0.000002092604 Rises=F Damp=F DIIS: error= 9.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96483831087 IErMin= 1 ErrMin= 7.48D-05 ErrMax= 9.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-06 BMatP= 9.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.478D+00 0.522D+00 Coeff: 0.478D+00 0.522D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.60D-06 MaxDP=6.94D-04 DE=-2.09D-06 OVMax= 7.93D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.56D-06 CP: 1.00D+00 9.74D-01 E= -2856.96484234824 Delta-E= -0.000004037372 Rises=F Damp=F DIIS: error= 6.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96484234824 IErMin= 3 ErrMin= 6.01D-05 ErrMax= 6.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-06 BMatP= 8.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-01 0.378D+00 0.594D+00 Coeff: 0.281D-01 0.378D+00 0.594D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=3.83D-04 DE=-4.04D-06 OVMax= 4.82D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 1.00D+00 9.92D-01 6.42D-01 E= -2856.96484456384 Delta-E= -0.000002215595 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96484456384 IErMin= 4 ErrMin= 1.69D-05 ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-07 BMatP= 3.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.593D-02 0.227D+00 0.400D+00 0.379D+00 Coeff: -0.593D-02 0.227D+00 0.400D+00 0.379D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.34D-07 MaxDP=8.06D-05 DE=-2.22D-06 OVMax= 1.28D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 1.00D+00 9.93D-01 6.46D-01 4.14D-01 E= -2856.96484484790 Delta-E= -0.000000284064 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96484484790 IErMin= 5 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-09 BMatP= 3.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-02 0.112D+00 0.198D+00 0.197D+00 0.496D+00 Coeff: -0.356D-02 0.112D+00 0.198D+00 0.197D+00 0.496D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.91D-08 MaxDP=7.93D-06 DE=-2.84D-07 OVMax= 6.99D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.76D-08 CP: 1.00D+00 9.93D-01 6.45D-01 4.09D-01 7.71D-01 E= -2856.96484484982 Delta-E= -0.000000001912 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96484484982 IErMin= 6 ErrMin= 3.23D-07 ErrMax= 3.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 2.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-03 0.136D-01 0.247D-01 0.273D-01 0.194D+00 0.741D+00 Coeff: -0.588D-03 0.136D-01 0.247D-01 0.273D-01 0.194D+00 0.741D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=2.08D-06 DE=-1.91D-09 OVMax= 1.96D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 9.93D-01 6.46D-01 4.10D-01 8.16D-01 CP: 9.17D-01 E= -2856.96484484978 Delta-E= 0.000000000033 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96484484982 IErMin= 7 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-11 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-05-0.284D-02-0.459D-02-0.289D-02 0.658D-01 0.439D+00 Coeff-Com: 0.506D+00 Coeff: -0.526D-05-0.284D-02-0.459D-02-0.289D-02 0.658D-01 0.439D+00 Coeff: 0.506D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.17D-09 MaxDP=6.21D-07 DE= 3.27D-11 OVMax= 9.62D-07 SCF Done: E(RB3LYP) = -2856.96484485 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0086 KE= 2.832546709951D+03 PE=-2.238879873282D+04 EE= 8.850738804019D+03 Leave Link 502 at Thu Mar 27 12:55:19 2014, MaxMem= 1048576000 cpu: 2993.3 (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 Thu Mar 27 12:55:19 2014, MaxMem= 1048576000 cpu: 6.2 (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 Thu Mar 27 12:55:20 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 Thu Mar 27 12:57:19 2014, MaxMem= 1048576000 cpu: 954.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.57822266D-01 2.15318653D-01-1.28197494D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135721 0.001440079 -0.000954811 2 6 0.000072885 -0.000064003 -0.001269438 3 6 0.000100779 -0.000123069 0.000197559 4 6 -0.000167671 -0.000250972 -0.000102021 5 6 0.000068287 0.000396472 0.000380538 6 1 0.000404383 0.000286041 0.000245815 7 1 -0.000139082 0.000051999 -0.000115370 8 1 0.000180106 0.000076303 -0.000311701 9 1 0.000019906 0.000538786 0.000456375 10 8 0.000712871 -0.000946849 -0.000689834 11 8 -0.000313481 0.000172652 0.000153462 12 8 -0.000094330 -0.000323637 -0.000080942 13 1 -0.000034523 0.000134833 0.000094068 14 8 -0.000063666 0.000009237 -0.000110951 15 1 0.000080382 0.000048497 -0.000011520 16 6 -0.000739628 0.001846066 0.003083458 17 8 0.000770402 -0.001088849 -0.001519224 18 8 0.000992170 -0.000703341 -0.000784595 19 6 0.000051494 0.000067940 0.000636387 20 1 -0.000182528 0.000077085 0.000033879 21 1 0.000356266 -0.000342014 0.000190504 22 1 0.000039998 -0.000048053 -0.000300160 23 6 -0.000735347 -0.000221950 -0.000407809 24 6 0.000547568 0.000160141 0.000273582 25 6 -0.000280529 0.000336960 0.000899737 26 6 -0.000209486 0.000083825 -0.000337376 27 6 -0.000018340 -0.000453848 0.000342350 28 1 -0.000321940 -0.000325823 0.000154211 29 1 0.000081814 -0.000130370 -0.000329554 30 1 0.000325474 -0.000230166 0.000094233 31 1 0.000244954 -0.000140327 -0.000013623 32 1 0.000184531 0.000211224 -0.000305042 33 8 -0.000632952 -0.000159105 -0.000021201 34 8 -0.000131531 0.000545647 0.000275386 35 8 -0.000145997 -0.000049435 0.000026111 36 1 0.000187006 -0.000026363 0.000001504 37 8 -0.001339667 0.000448095 -0.000687159 38 1 0.000272381 -0.001058309 0.001377423 39 6 0.000058904 0.000137515 -0.002226698 40 8 0.000211440 0.000015675 0.000272988 41 8 -0.000114283 0.000229360 0.001178735 42 6 0.000762892 -0.000270868 -0.000654478 43 6 -0.000045309 0.000093721 0.000784601 44 6 -0.000278018 0.000055146 -0.000019931 45 6 -0.000500960 0.000806456 -0.000415616 46 6 -0.000131949 0.000371512 -0.000166047 47 1 0.000069779 0.000000923 0.000460134 48 1 -0.000313633 -0.000207445 -0.000060050 49 1 0.000455790 -0.000353064 -0.000055605 50 1 0.000070044 -0.000121688 0.000475580 51 1 0.000043489 -0.000153235 -0.000485170 52 8 -0.000429042 0.000040502 -0.000345906 53 8 0.000128121 0.000038259 -0.000192904 54 8 -0.000090502 0.000124807 -0.000134281 55 1 -0.000262616 -0.000145602 -0.000175410 56 8 0.000187646 -0.000118055 0.000449682 57 1 -0.000038594 -0.000047849 -0.000079155 58 6 -0.001096910 -0.000391862 0.000362026 59 8 0.000101546 0.000518827 -0.000410334 60 8 0.000767350 -0.000083720 0.000144146 61 6 -0.000003409 -0.000312780 -0.000030225 62 1 -0.000282506 0.000216161 -0.000372531 63 1 -0.000110250 0.000003677 0.000385772 64 1 0.000367580 -0.000029653 -0.000066981 65 6 -0.000050893 -0.000026410 0.000469649 66 6 -0.000103965 0.000605892 -0.000829483 67 6 -0.000022942 -0.000132428 -0.000021355 68 6 0.000213356 -0.000573575 0.000077912 69 6 0.000421704 0.000405856 0.000292408 70 1 -0.000342086 0.000126780 -0.000418404 71 1 0.000237804 -0.000094092 0.000266531 72 1 -0.000476136 0.000205242 -0.000365883 73 1 0.000017043 -0.000172510 -0.000296156 74 1 0.000250299 -0.000581924 0.000289074 75 8 0.000190073 -0.000229855 0.000126231 76 8 0.000010218 -0.000038352 0.000014953 77 1 -0.000143972 0.000037975 -0.000073782 78 8 -0.000043518 0.000112162 0.000117535 79 1 -0.000021681 0.000026577 0.000101293 80 8 0.000138062 0.000096351 -0.000021429 81 1 -0.000083885 0.000037251 0.000122626 82 6 0.000439606 0.000828126 -0.000194082 83 8 -0.000116010 -0.000391178 0.000242178 84 8 -0.000409729 -0.000480198 0.000504502 85 1 0.000179091 -0.000423583 0.000497820 86 6 -0.000082891 0.000213750 -0.000004015 87 1 0.000367183 0.000053683 0.000128194 88 1 -0.000307704 -0.000074013 0.000228616 89 1 -0.000064307 -0.000193653 -0.000441524 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083458 RMS 0.000474326 Leave Link 716 at Thu Mar 27 12:57:19 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 0.004414524 RMS 0.000552146 Search for a local minimum. Step number 23 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .55215D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 20 21 22 23 DE= -3.20D-05 DEPred=-2.29D-04 R= 1.40D-01 Trust test= 1.40D-01 RLast= 1.95D-01 DXMaxT set to 6.10D-01 ITU= 0 1 0 0 0 -1 0 -1 1 1 0 1 0 0 1 0 1 0 -1 1 ITU= 0 1 0 Eigenvalues --- 0.00137 0.00290 0.00301 0.00349 0.00386 Eigenvalues --- 0.00525 0.00534 0.00583 0.00584 0.00664 Eigenvalues --- 0.00697 0.00808 0.00859 0.01113 0.01258 Eigenvalues --- 0.01277 0.01284 0.01299 0.01340 0.01368 Eigenvalues --- 0.01420 0.01435 0.01451 0.01463 0.01497 Eigenvalues --- 0.01547 0.01557 0.01582 0.01603 0.01633 Eigenvalues --- 0.01718 0.01899 0.02013 0.02147 0.02150 Eigenvalues --- 0.02198 0.02280 0.02558 0.02638 0.02851 Eigenvalues --- 0.03072 0.03121 0.03210 0.03325 0.03395 Eigenvalues --- 0.03565 0.03706 0.03864 0.03884 0.04086 Eigenvalues --- 0.04265 0.04291 0.04518 0.04564 0.04582 Eigenvalues --- 0.04653 0.04803 0.04842 0.04889 0.04952 Eigenvalues --- 0.05000 0.05033 0.05130 0.05203 0.05240 Eigenvalues --- 0.05306 0.05316 0.05413 0.05544 0.05690 Eigenvalues --- 0.05712 0.05867 0.05916 0.05972 0.06147 Eigenvalues --- 0.06299 0.06451 0.06593 0.06717 0.06829 Eigenvalues --- 0.06877 0.06921 0.06992 0.07064 0.07113 Eigenvalues --- 0.07265 0.07321 0.07566 0.07730 0.07789 Eigenvalues --- 0.07876 0.08365 0.08834 0.09333 0.09430 Eigenvalues --- 0.09629 0.09772 0.10230 0.10237 0.10255 Eigenvalues --- 0.10643 0.10668 0.10716 0.10723 0.10891 Eigenvalues --- 0.11441 0.11902 0.12522 0.12571 0.13117 Eigenvalues --- 0.14325 0.15551 0.15772 0.15856 0.15918 Eigenvalues --- 0.15946 0.15978 0.15983 0.15994 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16005 0.16014 0.16029 0.16046 0.16074 Eigenvalues --- 0.16113 0.16239 0.16353 0.16576 0.17098 Eigenvalues --- 0.17347 0.17882 0.18249 0.18553 0.19061 Eigenvalues --- 0.19260 0.19301 0.19908 0.19998 0.20145 Eigenvalues --- 0.20348 0.20675 0.20725 0.20971 0.21460 Eigenvalues --- 0.21877 0.23286 0.23758 0.24255 0.24581 Eigenvalues --- 0.24868 0.24955 0.24996 0.25009 0.25033 Eigenvalues --- 0.25073 0.25213 0.25650 0.25878 0.25975 Eigenvalues --- 0.26583 0.26816 0.26865 0.27041 0.27483 Eigenvalues --- 0.27606 0.27762 0.27817 0.28083 0.28144 Eigenvalues --- 0.28261 0.28684 0.29856 0.30389 0.30426 Eigenvalues --- 0.30442 0.30497 0.30545 0.30600 0.30616 Eigenvalues --- 0.30675 0.30705 0.30768 0.30789 0.30876 Eigenvalues --- 0.30913 0.30991 0.31049 0.31076 0.31214 Eigenvalues --- 0.31282 0.31483 0.31528 0.31655 0.31761 Eigenvalues --- 0.31776 0.31864 0.31921 0.31923 0.31931 Eigenvalues --- 0.31954 0.32341 0.32604 0.33170 0.33579 Eigenvalues --- 0.34350 0.35997 0.36350 0.37450 0.38151 Eigenvalues --- 0.38530 0.39037 0.39781 0.40400 0.40699 Eigenvalues --- 0.40914 0.41048 0.41178 0.41242 0.41373 Eigenvalues --- 0.41974 0.42319 0.42759 0.43015 0.43065 Eigenvalues --- 0.43383 0.43698 0.43726 0.43953 0.44167 Eigenvalues --- 0.44468 0.45706 0.46677 0.47500 0.50167 Eigenvalues --- 0.51312 0.51950 0.52296 0.53045 0.53251 Eigenvalues --- 0.53477 0.53615 0.53704 0.53813 0.53868 Eigenvalues --- 0.54088 0.54107 0.54374 0.54753 0.55610 Eigenvalues --- 0.56818 0.61280 0.88052 0.89897 0.90231 Eigenvalues --- 0.90800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.39103360D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.56D-04 SmlDif= 1.00D-05 RMS Error= 0.1057821122D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.52748 0.58050 -0.07520 -0.10510 0.07233 Iteration 1 RMS(Cart)= 0.05318246 RMS(Int)= 0.00045893 Iteration 2 RMS(Cart)= 0.00114647 RMS(Int)= 0.00001373 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00001372 ITry= 1 IFail=0 DXMaxC= 2.56D-01 DCOld= 1.00D+10 DXMaxT= 6.10D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51852 0.00017 0.00029 -0.00014 0.00016 2.51868 R2 2.61338 -0.00023 0.00058 -0.00070 -0.00011 2.61327 R3 2.84468 0.00093 -0.00014 0.00149 0.00135 2.84603 R4 2.88923 0.00019 -0.00009 0.00069 0.00059 2.88982 R5 2.06108 0.00064 -0.00081 0.00158 0.00077 2.06185 R6 2.69920 0.00118 -0.00020 0.00272 0.00251 2.70171 R7 2.67771 0.00248 0.00079 -0.00280 -0.00201 2.67570 R8 2.90323 -0.00013 -0.00028 -0.00032 -0.00061 2.90262 R9 2.06758 0.00053 -0.00046 0.00110 0.00064 2.06823 R10 2.68171 -0.00005 -0.00011 0.00007 -0.00004 2.68168 R11 2.83622 -0.00015 -0.00040 0.00038 -0.00001 2.83621 R12 2.08641 0.00015 -0.00035 0.00086 0.00051 2.08692 R13 2.68519 0.00013 -0.00012 0.00007 -0.00005 2.68514 R14 2.04991 0.00028 -0.00032 0.00075 0.00043 2.05034 R15 2.71330 0.00205 -0.00052 0.00274 0.00222 2.71553 R16 1.83735 -0.00003 0.00003 -0.00006 -0.00002 1.83732 R17 1.83749 -0.00001 0.00001 0.00004 0.00004 1.83753 R18 2.52218 0.00058 0.00057 0.00024 0.00080 2.52298 R19 2.30091 0.00025 -0.00046 -0.00050 -0.00096 2.29994 R20 2.72525 0.00004 -0.00030 0.00058 0.00028 2.72553 R21 2.06434 0.00012 -0.00062 0.00142 0.00079 2.06513 R22 2.05867 0.00045 -0.00031 0.00075 0.00044 2.05910 R23 2.06388 0.00019 -0.00015 0.00035 0.00019 2.06407 R24 2.90245 0.00072 -0.00020 0.00021 0.00002 2.90246 R25 2.07823 0.00038 -0.00032 0.00109 0.00076 2.07899 R26 2.71224 -0.00011 -0.00026 -0.00079 -0.00106 2.71118 R27 2.91130 -0.00012 0.00014 0.00032 0.00046 2.91176 R28 2.88877 0.00014 0.00002 -0.00014 -0.00012 2.88866 R29 2.06657 0.00039 -0.00008 0.00080 0.00072 2.06729 R30 2.70862 -0.00075 0.00066 -0.00088 -0.00022 2.70840 R31 2.65192 0.00072 -0.00124 0.00241 0.00117 2.65309 R32 2.94573 0.00062 -0.00090 0.00009 -0.00081 2.94492 R33 2.06254 0.00035 -0.00045 0.00093 0.00049 2.06303 R34 2.68897 0.00004 0.00000 -0.00054 -0.00054 2.68842 R35 2.97513 0.00058 0.00012 -0.00128 -0.00116 2.97397 R36 2.07717 0.00028 -0.00044 0.00133 0.00089 2.07805 R37 2.65364 -0.00114 -0.00024 -0.00008 -0.00032 2.65332 R38 2.06224 0.00021 -0.00049 0.00118 0.00069 2.06293 R39 2.72031 0.00046 -0.00047 0.00113 0.00066 2.72097 R40 1.83587 -0.00004 0.00000 -0.00029 -0.00029 1.83557 R41 1.84896 0.00088 -0.00037 -0.00055 -0.00092 1.84804 R42 2.51389 -0.00062 -0.00023 0.00033 0.00011 2.51399 R43 2.28921 0.00055 -0.00034 0.00055 0.00022 2.28942 R44 1.86236 -0.00029 -0.00004 0.00007 0.00003 1.86240 R45 2.91582 -0.00029 -0.00019 -0.00012 -0.00031 2.91551 R46 2.07406 0.00030 -0.00054 0.00102 0.00048 2.07454 R47 2.69563 0.00040 -0.00008 0.00174 0.00166 2.69729 R48 2.88102 -0.00017 0.00026 -0.00081 -0.00055 2.88047 R49 2.92510 -0.00037 -0.00008 -0.00002 -0.00011 2.92499 R50 2.06399 0.00049 -0.00032 0.00099 0.00067 2.06466 R51 2.69185 0.00006 -0.00011 0.00118 0.00108 2.69292 R52 2.65787 -0.00009 -0.00049 0.00017 -0.00032 2.65755 R53 2.88724 0.00069 -0.00018 0.00084 0.00066 2.88790 R54 2.07724 0.00030 -0.00046 0.00110 0.00064 2.07788 R55 2.67918 -0.00019 0.00007 -0.00046 -0.00039 2.67879 R56 2.95210 0.00040 0.00075 0.00035 0.00110 2.95320 R57 2.06881 0.00043 -0.00054 0.00070 0.00016 2.06897 R58 2.68036 -0.00033 -0.00011 0.00041 0.00030 2.68067 R59 2.05379 0.00049 -0.00040 0.00092 0.00052 2.05430 R60 2.71904 -0.00032 -0.00022 -0.00026 -0.00048 2.71856 R61 1.84080 0.00022 0.00003 0.00016 0.00019 1.84099 R62 1.83870 -0.00006 -0.00012 0.00012 0.00001 1.83871 R63 2.52545 0.00055 -0.00034 0.00143 0.00109 2.52654 R64 2.29431 0.00060 -0.00031 0.00050 0.00019 2.29450 R65 2.72791 -0.00014 0.00005 -0.00015 -0.00010 2.72781 R66 2.05703 0.00050 -0.00044 0.00109 0.00065 2.05768 R67 2.06295 0.00039 -0.00030 0.00071 0.00041 2.06335 R68 2.06312 0.00037 -0.00034 0.00086 0.00052 2.06364 R69 2.94263 0.00059 -0.00052 0.00122 0.00071 2.94333 R70 2.06629 0.00054 -0.00046 0.00091 0.00045 2.06675 R71 2.66663 -0.00044 0.00006 0.00066 0.00072 2.66734 R72 2.89990 0.00020 0.00023 -0.00076 -0.00053 2.89937 R73 2.93846 -0.00027 0.00021 -0.00160 -0.00140 2.93706 R74 2.06258 0.00069 -0.00050 0.00106 0.00056 2.06314 R75 2.73685 -0.00032 -0.00029 0.00089 0.00060 2.73745 R76 2.60033 0.00003 -0.00017 0.00048 0.00031 2.60064 R77 2.90190 0.00023 0.00018 -0.00035 -0.00017 2.90173 R78 2.07591 0.00034 -0.00036 0.00079 0.00043 2.07635 R79 2.69230 0.00017 -0.00007 0.00014 0.00007 2.69237 R80 2.89355 -0.00013 -0.00015 0.00071 0.00056 2.89411 R81 2.06982 0.00062 -0.00052 0.00107 0.00055 2.07037 R82 2.67340 0.00005 0.00016 -0.00060 -0.00044 2.67296 R83 2.07158 0.00033 -0.00044 0.00131 0.00086 2.07245 R84 1.84231 0.00007 0.00011 -0.00038 -0.00027 1.84204 R85 1.83640 -0.00007 0.00005 -0.00029 -0.00024 1.83615 R86 1.84985 -0.00004 -0.00001 -0.00003 -0.00005 1.84980 R87 2.54709 0.00013 0.00000 -0.00103 -0.00104 2.54605 R88 2.28734 0.00057 -0.00028 0.00124 0.00096 2.28830 R89 2.72208 -0.00002 -0.00004 0.00046 0.00042 2.72249 R90 2.06546 0.00037 -0.00030 0.00062 0.00032 2.06578 R91 2.06344 0.00039 -0.00033 0.00075 0.00042 2.06386 R92 2.05824 0.00048 -0.00040 0.00089 0.00049 2.05873 A1 2.18384 0.00000 -0.00059 0.00217 0.00151 2.18535 A2 2.18349 -0.00008 -0.00398 0.00681 0.00282 2.18630 A3 1.91124 0.00009 0.00466 -0.00797 -0.00333 1.90791 A4 1.97708 -0.00043 -0.00077 -0.00150 -0.00225 1.97482 A5 1.92960 -0.00135 0.00082 0.00077 0.00154 1.93114 A6 1.85504 -0.00004 -0.00125 0.00408 0.00285 1.85789 A7 1.82110 0.00037 0.00091 -0.00292 -0.00199 1.81910 A8 1.93669 -0.00126 -0.00134 0.00032 -0.00102 1.93567 A9 1.94661 0.00279 0.00173 -0.00093 0.00080 1.94741 A10 1.93422 0.00093 0.00020 0.00088 0.00103 1.93525 A11 1.88641 0.00020 -0.00003 0.00101 0.00099 1.88740 A12 1.95969 -0.00094 -0.00042 0.00020 -0.00019 1.95949 A13 1.88538 -0.00069 -0.00001 -0.00116 -0.00117 1.88422 A14 1.94095 0.00026 0.00007 -0.00021 -0.00011 1.94084 A15 1.85303 0.00020 0.00020 -0.00082 -0.00063 1.85240 A16 1.93471 -0.00068 -0.00060 -0.00147 -0.00212 1.93259 A17 1.88486 0.00020 0.00007 0.00119 0.00127 1.88613 A18 1.93159 0.00028 0.00022 -0.00142 -0.00119 1.93040 A19 1.87226 0.00071 -0.00024 0.00404 0.00381 1.87606 A20 1.91580 -0.00032 0.00016 -0.00164 -0.00147 1.91433 A21 1.92353 -0.00018 0.00038 -0.00048 -0.00011 1.92342 A22 2.11122 0.00019 0.00077 -0.00190 -0.00116 2.11005 A23 2.09714 0.00006 -0.00114 0.00266 0.00155 2.09869 A24 2.06962 -0.00022 0.00065 -0.00104 -0.00036 2.06926 A25 2.02333 0.00047 0.00134 0.00314 0.00441 2.02775 A26 2.03855 0.00441 0.00199 -0.00264 -0.00065 2.03789 A27 1.85835 0.00024 -0.00069 0.00173 0.00104 1.85939 A28 1.84615 0.00014 -0.00019 -0.00001 -0.00021 1.84594 A29 2.07792 0.00262 0.00068 -0.00053 0.00011 2.07803 A30 2.10562 -0.00025 -0.00046 0.00101 0.00051 2.10613 A31 2.09748 -0.00228 -0.00020 0.00058 0.00033 2.09781 A32 2.10141 0.00161 0.00261 -0.00377 -0.00116 2.10025 A33 1.91641 0.00000 0.00087 -0.00068 0.00019 1.91660 A34 1.84113 -0.00026 -0.00014 -0.00129 -0.00144 1.83969 A35 1.94091 -0.00018 0.00055 -0.00104 -0.00049 1.94042 A36 1.92362 0.00011 -0.00013 0.00018 0.00006 1.92368 A37 1.92017 0.00015 -0.00025 0.00078 0.00053 1.92070 A38 1.92033 0.00017 -0.00090 0.00197 0.00107 1.92141 A39 1.87959 0.00001 0.00031 -0.00021 0.00010 1.87969 A40 1.98695 0.00095 -0.00271 0.00269 -0.00001 1.98695 A41 1.94957 -0.00043 0.00109 -0.00072 0.00036 1.94993 A42 1.88785 -0.00031 0.00151 -0.00138 0.00012 1.88797 A43 1.86052 0.00019 0.00018 -0.00138 -0.00120 1.85932 A44 1.89419 -0.00046 -0.00016 0.00070 0.00053 1.89472 A45 1.90938 0.00004 -0.00047 0.00136 0.00089 1.91028 A46 1.86806 -0.00090 0.00004 0.00089 0.00094 1.86900 A47 2.04807 0.00058 0.00015 -0.00155 -0.00140 2.04667 A48 1.93053 0.00065 -0.00033 -0.00004 -0.00037 1.93016 A49 1.81711 -0.00016 0.00020 -0.00010 0.00010 1.81721 A50 1.89019 -0.00014 0.00038 -0.00058 -0.00020 1.88999 A51 1.89506 0.00062 -0.00192 0.00326 0.00134 1.89640 A52 1.93447 -0.00008 0.00098 -0.00195 -0.00097 1.93350 A53 1.94075 -0.00025 0.00031 -0.00024 0.00008 1.94083 A54 1.87190 -0.00032 0.00040 -0.00003 0.00037 1.87227 A55 1.96126 -0.00015 -0.00035 0.00151 0.00115 1.96241 A56 1.85942 0.00015 0.00066 -0.00273 -0.00207 1.85735 A57 1.96040 -0.00009 -0.00114 0.00168 0.00054 1.96094 A58 1.84547 0.00017 -0.00026 0.00179 0.00153 1.84701 A59 1.86446 -0.00012 -0.00083 0.00012 -0.00071 1.86375 A60 1.86877 -0.00013 0.00142 -0.00224 -0.00083 1.86794 A61 1.96628 0.00062 0.00052 0.00091 0.00142 1.96770 A62 1.95603 -0.00048 0.00022 -0.00219 -0.00197 1.95407 A63 1.91991 -0.00108 -0.00145 0.00060 -0.00085 1.91906 A64 1.91945 0.00207 -0.00040 0.00137 0.00096 1.92041 A65 1.89967 -0.00018 0.00219 -0.00137 0.00082 1.90049 A66 1.93302 -0.00146 -0.00185 0.00012 -0.00172 1.93131 A67 1.87878 0.00040 0.00045 0.00074 0.00118 1.87996 A68 1.91229 0.00023 0.00117 -0.00152 -0.00036 1.91193 A69 2.03399 -0.00002 -0.00164 0.00275 0.00112 2.03511 A70 2.10039 0.00002 -0.00095 0.00294 0.00199 2.10238 A71 1.87829 -0.00014 -0.00001 0.00147 0.00146 1.87976 A72 1.94319 -0.00255 -0.00339 0.00053 -0.00286 1.94033 A73 2.02748 -0.00021 -0.00051 0.00106 0.00053 2.02802 A74 2.10399 0.00074 0.00003 0.00066 0.00067 2.10466 A75 2.15171 -0.00053 0.00047 -0.00171 -0.00125 2.15046 A76 1.93926 -0.00071 -0.00078 0.00015 -0.00063 1.93863 A77 1.86866 -0.00011 -0.00009 0.00166 0.00157 1.87023 A78 1.92544 0.00020 -0.00026 -0.00145 -0.00170 1.92374 A79 1.97943 -0.00018 0.00018 0.00026 0.00043 1.97985 A80 1.91351 0.00000 0.00013 -0.00059 -0.00046 1.91305 A81 1.85389 0.00007 -0.00016 0.00117 0.00100 1.85489 A82 1.92018 0.00000 0.00021 -0.00090 -0.00069 1.91949 A83 1.93768 -0.00005 -0.00032 0.00110 0.00077 1.93846 A84 1.96959 0.00014 0.00019 -0.00170 -0.00150 1.96808 A85 1.85354 -0.00021 0.00095 -0.00246 -0.00151 1.85203 A86 1.82661 -0.00013 0.00019 -0.00065 -0.00045 1.82616 A87 1.93433 0.00015 -0.00055 0.00184 0.00128 1.93561 A88 1.94411 0.00010 -0.00053 0.00208 0.00154 1.94565 A89 1.91236 -0.00023 -0.00054 0.00193 0.00139 1.91375 A90 1.87336 0.00009 0.00008 -0.00010 -0.00001 1.87334 A91 1.96357 -0.00017 0.00040 -0.00062 -0.00022 1.96336 A92 1.89535 0.00016 -0.00016 -0.00088 -0.00104 1.89431 A93 1.87911 0.00036 0.00009 -0.00024 -0.00014 1.87896 A94 1.93924 -0.00020 0.00009 -0.00008 0.00002 1.93925 A95 1.92636 0.00036 -0.00025 0.00158 0.00133 1.92769 A96 1.91358 0.00004 -0.00047 -0.00163 -0.00210 1.91148 A97 1.85610 -0.00004 0.00022 0.00196 0.00218 1.85828 A98 1.89055 -0.00016 0.00046 0.00015 0.00061 1.89116 A99 1.94812 -0.00008 0.00066 -0.00064 0.00001 1.94813 A100 1.92918 -0.00011 -0.00065 -0.00145 -0.00210 1.92708 A101 1.89666 0.00002 -0.00058 -0.00094 -0.00152 1.89514 A102 1.89881 0.00038 0.00088 -0.00047 0.00040 1.89921 A103 1.92376 -0.00024 -0.00053 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0.00026 0.00161 -0.00310 -0.00148 1.12063 D210 -0.98564 0.00011 0.00122 -0.00198 -0.00076 -0.98640 D211 -3.02531 0.00019 0.00117 -0.00206 -0.00089 -3.02620 D212 0.58514 0.00009 0.00218 -0.00525 -0.00307 0.58207 D213 2.72138 0.00015 0.00211 -0.00465 -0.00254 2.71883 D214 -1.52079 0.00002 0.00247 -0.00561 -0.00314 -1.52393 D215 -0.69492 -0.00015 0.00305 -0.00049 0.00255 -0.69236 D216 1.31345 -0.00014 0.00385 -0.00195 0.00190 1.31535 D217 -2.96795 -0.00015 0.00375 -0.00147 0.00228 -2.96568 D218 1.40130 -0.00010 0.00301 0.00023 0.00325 1.40455 D219 -2.87351 -0.00009 0.00381 -0.00123 0.00259 -2.87093 D220 -0.87174 -0.00010 0.00372 -0.00075 0.00297 -0.86877 D221 -2.78652 0.00004 0.00320 0.00013 0.00334 -2.78319 D222 -0.77815 0.00004 0.00400 -0.00132 0.00268 -0.77548 D223 1.22362 0.00003 0.00390 -0.00084 0.00306 1.22668 D224 -2.81553 0.00000 0.00302 -0.02882 -0.02581 -2.84134 D225 -0.69317 -0.00015 0.00307 -0.02907 -0.02601 -0.71918 D226 1.39781 0.00007 0.00299 -0.02915 -0.02616 1.37165 D227 -0.94504 -0.00014 -0.00113 0.00106 -0.00007 -0.94511 D228 1.11227 0.00004 -0.00135 0.00274 0.00140 1.11366 D229 -3.07442 0.00005 -0.00050 -0.00056 -0.00106 -3.07548 D230 -2.95607 -0.00020 -0.00152 0.00211 0.00059 -2.95549 D231 -0.89877 -0.00002 -0.00173 0.00379 0.00205 -0.89671 D232 1.19773 -0.00001 -0.00088 0.00048 -0.00040 1.19733 D233 1.29012 -0.00026 -0.00158 0.00228 0.00070 1.29082 D234 -2.93576 -0.00008 -0.00180 0.00397 0.00217 -2.93359 D235 -0.83927 -0.00007 -0.00095 0.00066 -0.00029 -0.83955 D236 1.16413 -0.00012 0.00254 -0.00568 -0.00314 1.16099 D237 -1.05744 0.00000 0.00289 -0.00689 -0.00400 -1.06144 D238 -3.10409 -0.00007 0.00245 -0.00580 -0.00335 -3.10745 D239 3.08544 0.00021 0.00216 0.00988 0.01206 3.09750 D240 -0.01682 -0.00016 -0.00176 -0.00919 -0.01098 -0.02780 D241 -1.06834 0.00000 0.00012 -0.00175 -0.00163 -1.06997 D242 1.03687 0.00000 0.00013 -0.00199 -0.00186 1.03501 D243 3.12674 0.00003 0.00008 -0.00174 -0.00166 3.12508 Item Value Threshold Converged? Maximum Force 0.004415 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.256154 0.001800 NO RMS Displacement 0.053333 0.001200 NO Predicted change in Energy=-2.735641D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 12:57:20 2014, MaxMem= 1048576000 cpu: 7.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.964784 -0.577972 -0.343385 2 6 0 5.457002 0.855438 0.828328 3 6 0 5.714308 1.896454 -0.261907 4 6 0 5.881077 1.223863 -1.632714 5 6 0 6.745726 0.001991 -1.523255 6 1 0 6.648549 2.414771 -0.024462 7 1 0 4.884353 0.895425 -1.976597 8 1 0 7.106518 -0.461564 -2.435480 9 1 0 5.434960 1.282186 1.832250 10 8 0 6.520684 -0.098690 0.875395 11 8 0 4.220576 0.241762 0.512930 12 8 0 4.707489 2.895795 -0.299662 13 1 0 3.854444 2.429294 -0.299913 14 8 0 6.449084 2.129853 -2.568420 15 1 0 5.875510 2.914975 -2.557585 16 6 0 7.625459 -1.916248 -0.141592 17 8 0 8.846409 -1.962184 0.396622 18 8 0 7.036583 -2.946453 -0.412113 19 6 0 9.541064 -0.743453 0.731795 20 1 0 9.169915 -0.355294 1.683550 21 1 0 10.590065 -1.023820 0.822818 22 1 0 9.420177 0.007904 -0.051707 23 6 0 2.616213 -0.472019 2.200225 24 6 0 1.437783 -0.684619 0.074154 25 6 0 1.980039 -2.110591 -0.021838 26 6 0 3.471366 -2.108303 0.430375 27 6 0 3.820986 -0.867983 1.333752 28 1 0 2.480407 -1.254311 2.961748 29 1 0 1.954758 -2.465960 -1.053776 30 1 0 3.597298 -3.005873 1.053078 31 1 0 4.642658 -1.125048 2.004937 32 1 0 2.103559 -0.004617 -0.465383 33 8 0 1.390358 -0.344938 1.465736 34 8 0 0.172663 -0.438757 -0.482719 35 8 0 1.184609 -3.015532 0.734678 36 1 0 1.018667 -2.609484 1.601337 37 8 0 4.249189 -2.165879 -0.737148 38 1 0 5.149229 -2.497153 -0.545970 39 6 0 2.869651 0.842751 2.962676 40 8 0 1.922570 1.771641 2.862559 41 8 0 3.878104 0.991126 3.617476 42 6 0 -2.033086 0.274755 0.220864 43 6 0 -3.633503 -0.742947 -1.229367 44 6 0 -3.140927 -2.056439 -0.575220 45 6 0 -1.613548 -2.100985 -0.598827 46 6 0 -1.019740 -0.888141 0.187709 47 1 0 -2.737489 0.067295 1.036914 48 1 0 -3.524339 -2.888866 -1.182763 49 1 0 -1.267074 -3.023841 -0.122393 50 1 0 -0.790379 -1.172382 1.211608 51 1 0 -3.692265 -0.843247 -2.315736 52 8 0 -2.741213 0.347529 -1.016300 53 8 0 -4.902118 -0.485124 -0.679944 54 8 0 -3.553779 -2.177644 0.775456 55 1 0 -4.509051 -1.989437 0.808841 56 8 0 -1.231488 -2.075704 -1.964722 57 1 0 -0.443137 -1.507483 -2.013332 58 6 0 -1.397782 1.623681 0.537436 59 8 0 -1.869585 2.609313 -0.232932 60 8 0 -0.604300 1.793967 1.440577 61 6 0 -1.366059 3.931014 0.055583 62 1 0 -1.871438 4.588337 -0.650229 63 1 0 -1.599463 4.208640 1.085461 64 1 0 -0.284446 3.962952 -0.091472 65 6 0 -7.272269 -0.085819 -0.925817 66 6 0 -6.792754 1.337396 0.970619 67 6 0 -5.716132 2.160376 0.209563 68 6 0 -5.676113 1.786196 -1.279140 69 6 0 -5.850553 0.274313 -1.450198 70 1 0 -7.963825 -0.037645 -1.771722 71 1 0 -4.734035 1.959723 0.659551 72 1 0 -6.552526 2.252355 -1.742733 73 1 0 -5.755540 -0.006250 -2.506128 74 1 0 -6.340238 0.484587 1.480420 75 8 0 -7.767093 0.832608 0.024955 76 8 0 -7.455878 2.093936 1.909682 77 1 0 -7.508976 2.998804 1.551130 78 8 0 -6.030716 3.543555 0.342772 79 1 0 -5.528007 4.005785 -0.348409 80 8 0 -4.557844 2.353789 -1.933383 81 1 0 -3.748478 1.940221 -1.569951 82 6 0 -7.263423 -1.526756 -0.398904 83 8 0 -7.434521 -2.391102 -1.418162 84 8 0 -7.108283 -1.856110 0.755988 85 1 0 1.179933 1.460752 2.294121 86 6 0 -7.388424 -3.786296 -1.061975 87 1 0 -6.412632 -4.041221 -0.640245 88 1 0 -8.164191 -4.016304 -0.328443 89 1 0 -7.559805 -4.330584 -1.990010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1297505 0.0240481 0.0224675 Leave Link 202 at Thu Mar 27 12:57:20 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7841.9269694352 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 12:57:20 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= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 726 726 726 726 726 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 12:57:26 2014, MaxMem= 1048576000 cpu: 43.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 12:57:26 2014, MaxMem= 1048576000 cpu: 2.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= 0.004853 -0.002753 -0.003659 Rot= 0.999999 -0.001077 -0.000019 -0.000036 Ang= -0.12 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= -2856.86167680910 Leave Link 401 at Thu Mar 27 12:57:38 2014, MaxMem= 1048576000 cpu: 92.5 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 670000000 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= -2856.95457484193 DIIS: error= 1.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95457484193 IErMin= 1 ErrMin= 1.51D-03 ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-03 BMatP= 5.50D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.394 Goal= None Shift= 0.000 GapD= 1.394 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.56D-04 MaxDP=8.36D-03 OVMax= 1.22D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.56D-04 CP: 1.00D+00 E= -2856.96463569006 Delta-E= -0.010060848135 Rises=F Damp=F DIIS: error= 2.40D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96463569006 IErMin= 2 ErrMin= 2.40D-04 ErrMax= 2.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 5.50D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 Coeff-Com: -0.475D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.474D-01 0.105D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=3.60D-05 MaxDP=4.20D-03 DE=-1.01D-02 OVMax= 4.84D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.49D-05 CP: 1.00D+00 1.06D+00 E= -2856.96454751054 Delta-E= 0.000088179522 Rises=F Damp=F DIIS: error= 5.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96463569006 IErMin= 2 ErrMin= 2.40D-04 ErrMax= 5.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-04 BMatP= 1.37D-04 IDIUse=3 WtCom= 3.07D-01 WtEn= 6.93D-01 Coeff-Com: -0.493D-01 0.675D+00 0.374D+00 Coeff-En: 0.000D+00 0.620D+00 0.380D+00 Coeff: -0.151D-01 0.637D+00 0.378D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=4.00D-03 DE= 8.82D-05 OVMax= 4.01D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 1.07D+00 4.45D-01 E= -2856.96479481209 Delta-E= -0.000247301552 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96479481209 IErMin= 4 ErrMin= 1.45D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 1.37D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.209D-01 0.238D+00 0.228D+00 0.554D+00 Coeff-En: 0.000D+00 0.000D+00 0.110D-01 0.989D+00 Coeff: -0.209D-01 0.238D+00 0.228D+00 0.555D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=5.44D-06 MaxDP=9.11D-04 DE=-2.47D-04 OVMax= 1.14D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96503327990 Delta-E= -0.000238467812 Rises=F Damp=F DIIS: error= 6.73D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96503327990 IErMin= 1 ErrMin= 6.73D-05 ErrMax= 6.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=5.44D-06 MaxDP=9.11D-04 DE=-2.38D-04 OVMax= 7.85D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -2856.96503400301 Delta-E= -0.000000723103 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96503400301 IErMin= 1 ErrMin= 6.73D-05 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 1.02D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.510D+00 0.490D+00 Coeff-En: 0.471D+00 0.529D+00 Coeff: 0.510D+00 0.490D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=4.73D-06 MaxDP=7.22D-04 DE=-7.23D-07 OVMax= 9.48D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.65D-06 CP: 1.00D+00 9.63D-01 E= -2856.96503993231 Delta-E= -0.000005929307 Rises=F Damp=F DIIS: error= 5.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96503993231 IErMin= 3 ErrMin= 5.86D-05 ErrMax= 5.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-06 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-01 0.345D+00 0.617D+00 Coeff: 0.377D-01 0.345D+00 0.617D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=4.18D-04 DE=-5.93D-06 OVMax= 4.65D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 1.00D+00 9.83D-01 6.70D-01 E= -2856.96504202189 Delta-E= -0.000002089573 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96504202189 IErMin= 4 ErrMin= 1.79D-05 ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-07 BMatP= 3.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-02 0.202D+00 0.415D+00 0.390D+00 Coeff: -0.613D-02 0.202D+00 0.415D+00 0.390D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=6.85D-07 MaxDP=1.09D-04 DE=-2.09D-06 OVMax= 1.00D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 9.85D-01 6.78D-01 4.26D-01 E= -2856.96504234698 Delta-E= -0.000000325097 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96504234698 IErMin= 5 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 4.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-02 0.964D-01 0.199D+00 0.196D+00 0.512D+00 Coeff: -0.359D-02 0.964D-01 0.199D+00 0.196D+00 0.512D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=6.79D-08 MaxDP=4.85D-06 DE=-3.25D-07 OVMax= 4.79D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.93D-08 CP: 1.00D+00 9.85D-01 6.77D-01 4.22D-01 8.10D-01 E= -2856.96504234900 Delta-E= -0.000000002015 Rises=F Damp=F DIIS: error= 2.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96504234900 IErMin= 6 ErrMin= 2.96D-07 ErrMax= 2.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 2.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-03 0.113D-01 0.234D-01 0.261D-01 0.223D+00 0.717D+00 Coeff: -0.599D-03 0.113D-01 0.234D-01 0.261D-01 0.223D+00 0.717D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=2.32D-06 DE=-2.02D-09 OVMax= 2.63D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 9.85D-01 6.77D-01 4.24D-01 8.71D-01 CP: 8.78D-01 E= -2856.96504234896 Delta-E= 0.000000000038 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96504234900 IErMin= 7 ErrMin= 1.95D-07 ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-11 BMatP= 1.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-04-0.287D-02-0.582D-02-0.385D-02 0.876D-01 0.451D+00 Coeff-Com: 0.474D+00 Coeff: -0.137D-04-0.287D-02-0.582D-02-0.385D-02 0.876D-01 0.451D+00 Coeff: 0.474D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.43D-06 DE= 3.82D-11 OVMax= 2.02D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.80D-09 CP: 1.00D+00 9.85D-01 6.77D-01 4.26D-01 8.81D-01 CP: 9.12D-01 6.30D-01 E= -2856.96504234938 Delta-E= -0.000000000417 Rises=F Damp=F DIIS: error= 6.71D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96504234938 IErMin= 8 ErrMin= 6.71D-08 ErrMax= 6.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-12 BMatP= 6.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.723D-04-0.330D-02-0.674D-02-0.602D-02 0.222D-01 0.172D+00 Coeff-Com: 0.278D+00 0.545D+00 Coeff: 0.723D-04-0.330D-02-0.674D-02-0.602D-02 0.222D-01 0.172D+00 Coeff: 0.278D+00 0.545D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=3.20D-09 MaxDP=4.88D-07 DE=-4.17D-10 OVMax= 7.72D-07 SCF Done: E(RB3LYP) = -2856.96504235 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0086 KE= 2.832516605323D+03 PE=-2.237547618498D+04 EE= 8.844067567875D+03 Leave Link 502 at Thu Mar 27 13:04:25 2014, MaxMem= 1048576000 cpu: 3250.1 (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 Thu Mar 27 13:04:26 2014, MaxMem= 1048576000 cpu: 6.2 (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 Thu Mar 27 13:04:26 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 Thu Mar 27 13:06:08 2014, MaxMem= 1048576000 cpu: 810.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.75456940D-01 2.28744301D-01-1.21986428D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075637 0.001182548 0.000139137 2 6 0.000506384 0.000032063 -0.000510691 3 6 -0.000123241 -0.000160162 0.000147667 4 6 0.000050995 -0.000261817 -0.000115885 5 6 -0.000431114 -0.000157809 0.000179789 6 1 0.000226634 0.000053530 0.000295014 7 1 -0.000068338 0.000105076 -0.000017720 8 1 0.000199222 0.000088709 -0.000059945 9 1 -0.000149792 0.000537983 0.000337281 10 8 0.000003174 -0.000559400 -0.000827948 11 8 -0.000460789 -0.000141875 0.000059139 12 8 -0.000072296 -0.000272387 -0.000116348 13 1 -0.000008876 0.000094812 0.000177419 14 8 -0.000164375 -0.000016151 -0.000079927 15 1 0.000082552 0.000093426 -0.000034919 16 6 -0.000762083 0.001147763 0.000868760 17 8 0.000836631 -0.000724536 -0.000880257 18 8 0.000152413 -0.000287587 0.000334950 19 6 0.000024000 -0.000193330 0.000727820 20 1 0.000015548 0.000110251 -0.000176736 21 1 0.000196111 -0.000181805 0.000134796 22 1 0.000113264 -0.000043302 -0.000237597 23 6 -0.000462055 -0.000071278 -0.000431133 24 6 0.000233725 0.000318903 0.000240817 25 6 -0.000507179 0.000177372 0.000456193 26 6 -0.000232857 0.000071833 0.000048194 27 6 0.000401423 -0.000194539 -0.000096603 28 1 -0.000168353 -0.000114793 0.000077418 29 1 0.000128565 -0.000031976 -0.000176989 30 1 0.000026277 -0.000101606 0.000118309 31 1 0.000234306 0.000022051 -0.000033013 32 1 0.000062675 0.000010042 -0.000273538 33 8 -0.000616526 -0.000004494 -0.000035421 34 8 0.000131587 0.000600680 0.000372624 35 8 0.000013898 -0.000184586 0.000110491 36 1 -0.000000578 0.000089568 -0.000005583 37 8 -0.000051661 0.000307268 0.000119234 38 1 0.000691723 -0.000684902 -0.000304099 39 6 -0.000272408 -0.000121206 -0.000598975 40 8 0.000115266 -0.000072469 -0.000289519 41 8 0.000101523 0.000143395 0.000250329 42 6 0.000293323 -0.000164115 -0.000741452 43 6 0.000254569 0.000201465 0.000673800 44 6 -0.000357124 -0.000213767 -0.000256609 45 6 -0.000232981 0.000505395 -0.000442182 46 6 0.000025069 0.000260483 -0.000073267 47 1 0.000227927 -0.000060826 0.000370313 48 1 -0.000222485 -0.000090541 0.000059119 49 1 0.000471288 -0.000218203 -0.000031446 50 1 -0.000006296 -0.000049487 0.000316444 51 1 -0.000028559 -0.000089979 -0.000288675 52 8 -0.000843947 0.000047687 -0.000113160 53 8 -0.000096749 0.000291228 -0.000053950 54 8 0.000045215 0.000056258 0.000034045 55 1 -0.000203570 -0.000097201 -0.000220534 56 8 -0.000116866 0.000050726 0.000490630 57 1 0.000033720 -0.000141241 -0.000055262 58 6 -0.000134703 -0.000053681 -0.000301273 59 8 -0.000065942 0.000338000 -0.000103337 60 8 0.000316198 -0.000182260 0.000270873 61 6 0.000004350 -0.000246096 -0.000065037 62 1 -0.000170751 0.000122452 -0.000198032 63 1 -0.000059496 0.000028045 0.000229619 64 1 0.000196943 -0.000029650 -0.000010968 65 6 0.001015748 0.000193796 0.000109790 66 6 -0.000555396 0.000340274 -0.000832674 67 6 0.000130568 0.000114567 0.000011280 68 6 -0.000021819 -0.000748587 0.000057254 69 6 0.000261316 0.000672096 -0.000259437 70 1 -0.000272955 -0.000144546 -0.000175400 71 1 0.000077237 -0.000108685 0.000256260 72 1 -0.000265597 0.000140346 -0.000295898 73 1 0.000029419 -0.000172080 -0.000095196 74 1 0.000074894 -0.000435483 0.000309604 75 8 0.000535914 -0.000391404 0.000028712 76 8 0.000302689 -0.000153880 0.000234588 77 1 -0.000111779 0.000020524 -0.000192796 78 8 0.000106859 0.000053850 0.000269769 79 1 -0.000144512 0.000040309 -0.000095581 80 8 0.000553193 0.000070344 0.000093852 81 1 -0.000036381 0.000004077 0.000135887 82 6 -0.002523776 0.000650050 0.000846078 83 8 0.000789335 -0.000447374 -0.000102534 84 8 0.000685533 -0.000292629 0.000009142 85 1 0.000196471 -0.000324130 0.000389436 86 6 -0.000062374 0.000226451 -0.000000325 87 1 0.000214151 0.000000527 0.000061102 88 1 -0.000196711 -0.000050203 0.000108689 89 1 -0.000030893 -0.000128165 -0.000253796 ------------------------------------------------------------------- Cartesian Forces: Max 0.002523776 RMS 0.000355440 Leave Link 716 at Thu Mar 27 13:06:08 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 0.002611096 RMS 0.000312443 Search for a local minimum. Step number 24 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31244D-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 24 DE= -1.97D-04 DEPred=-2.74D-04 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.0255D+00 5.8290D-01 Trust test= 7.22D-01 RLast= 1.94D-01 DXMaxT set to 6.10D-01 ITU= 1 0 1 0 0 0 -1 0 -1 1 1 0 1 0 0 1 0 1 0 -1 ITU= 1 0 1 0 Eigenvalues --- 0.00147 0.00246 0.00328 0.00375 0.00380 Eigenvalues --- 0.00527 0.00544 0.00584 0.00625 0.00662 Eigenvalues --- 0.00712 0.00840 0.00923 0.01123 0.01229 Eigenvalues --- 0.01279 0.01289 0.01299 0.01339 0.01362 Eigenvalues --- 0.01407 0.01436 0.01452 0.01467 0.01538 Eigenvalues --- 0.01547 0.01570 0.01598 0.01614 0.01649 Eigenvalues --- 0.01721 0.01889 0.02015 0.02147 0.02178 Eigenvalues --- 0.02198 0.02469 0.02605 0.02788 0.02952 Eigenvalues --- 0.03062 0.03130 0.03253 0.03329 0.03459 Eigenvalues --- 0.03599 0.03708 0.03854 0.03933 0.04189 Eigenvalues --- 0.04250 0.04305 0.04487 0.04563 0.04581 Eigenvalues --- 0.04644 0.04829 0.04852 0.04900 0.04955 Eigenvalues --- 0.04997 0.05008 0.05119 0.05208 0.05239 Eigenvalues --- 0.05309 0.05357 0.05425 0.05533 0.05691 Eigenvalues --- 0.05735 0.05874 0.05933 0.05973 0.06112 Eigenvalues --- 0.06296 0.06470 0.06595 0.06731 0.06833 Eigenvalues --- 0.06901 0.06954 0.06991 0.07080 0.07116 Eigenvalues --- 0.07258 0.07312 0.07579 0.07723 0.07786 Eigenvalues --- 0.07877 0.08376 0.08848 0.09342 0.09409 Eigenvalues --- 0.09637 0.09757 0.10236 0.10240 0.10256 Eigenvalues --- 0.10655 0.10672 0.10719 0.10739 0.10877 Eigenvalues --- 0.11440 0.11851 0.12486 0.12534 0.13121 Eigenvalues --- 0.14325 0.15529 0.15818 0.15846 0.15913 Eigenvalues --- 0.15975 0.15981 0.15987 0.15994 0.15994 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16007 0.16014 0.16025 0.16071 0.16086 Eigenvalues --- 0.16224 0.16271 0.16371 0.16551 0.17127 Eigenvalues --- 0.17357 0.17910 0.18293 0.18482 0.19036 Eigenvalues --- 0.19299 0.19546 0.19897 0.20119 0.20235 Eigenvalues --- 0.20488 0.20689 0.20732 0.20991 0.21245 Eigenvalues --- 0.21881 0.23451 0.23752 0.24204 0.24602 Eigenvalues --- 0.24875 0.24952 0.24984 0.25010 0.25020 Eigenvalues --- 0.25115 0.25212 0.25702 0.25827 0.25992 Eigenvalues --- 0.26551 0.26749 0.26878 0.27159 0.27479 Eigenvalues --- 0.27601 0.27792 0.27822 0.28110 0.28231 Eigenvalues --- 0.28304 0.28666 0.29823 0.30363 0.30416 Eigenvalues --- 0.30431 0.30482 0.30567 0.30599 0.30614 Eigenvalues --- 0.30672 0.30699 0.30768 0.30787 0.30878 Eigenvalues --- 0.30913 0.30999 0.31044 0.31077 0.31199 Eigenvalues --- 0.31276 0.31367 0.31519 0.31657 0.31762 Eigenvalues --- 0.31772 0.31854 0.31922 0.31929 0.31933 Eigenvalues --- 0.31954 0.32107 0.32560 0.33137 0.33557 Eigenvalues --- 0.35100 0.35981 0.36604 0.37200 0.38017 Eigenvalues --- 0.38915 0.39116 0.39212 0.40251 0.40687 Eigenvalues --- 0.40913 0.41012 0.41182 0.41234 0.41549 Eigenvalues --- 0.41933 0.42478 0.42758 0.42955 0.43062 Eigenvalues --- 0.43298 0.43720 0.43829 0.43959 0.44152 Eigenvalues --- 0.44464 0.45332 0.46184 0.47463 0.50633 Eigenvalues --- 0.51858 0.52017 0.52138 0.52808 0.53202 Eigenvalues --- 0.53404 0.53514 0.53714 0.53807 0.53867 Eigenvalues --- 0.54089 0.54104 0.54365 0.55028 0.55392 Eigenvalues --- 0.57602 0.60495 0.87973 0.89899 0.90229 Eigenvalues --- 0.90713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-8.64468280D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.59D-04 SmlDif= 1.00D-05 RMS Error= 0.7605986167D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.79629 0.19375 0.10117 -0.04638 -0.04483 Iteration 1 RMS(Cart)= 0.03082344 RMS(Int)= 0.00025017 Iteration 2 RMS(Cart)= 0.00057621 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000593 ITry= 1 IFail=0 DXMaxC= 2.08D-01 DCOld= 1.00D+10 DXMaxT= 6.10D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51868 -0.00003 -0.00005 -0.00036 -0.00041 2.51828 R2 2.61327 -0.00100 0.00010 -0.00169 -0.00159 2.61168 R3 2.84603 0.00051 -0.00024 0.00137 0.00113 2.84716 R4 2.88982 -0.00042 -0.00007 -0.00030 -0.00037 2.88944 R5 2.06185 0.00052 -0.00049 0.00117 0.00068 2.06253 R6 2.70171 -0.00003 -0.00027 0.00135 0.00108 2.70279 R7 2.67570 0.00078 -0.00006 -0.00095 -0.00101 2.67468 R8 2.90262 0.00010 0.00004 -0.00006 -0.00003 2.90260 R9 2.06823 0.00028 -0.00036 0.00080 0.00044 2.06866 R10 2.68168 -0.00007 0.00001 0.00009 0.00010 2.68178 R11 2.83621 -0.00005 0.00007 0.00042 0.00050 2.83670 R12 2.08692 0.00004 -0.00022 0.00047 0.00025 2.08717 R13 2.68514 0.00009 -0.00001 0.00040 0.00038 2.68552 R14 2.05034 0.00008 -0.00018 0.00053 0.00034 2.05068 R15 2.71553 0.00021 -0.00045 0.00178 0.00133 2.71686 R16 1.83732 -0.00004 0.00003 -0.00012 -0.00010 1.83722 R17 1.83753 0.00003 0.00001 0.00004 0.00005 1.83759 R18 2.52298 0.00094 -0.00022 0.00007 -0.00015 2.52283 R19 2.29994 0.00010 -0.00002 -0.00008 -0.00010 2.29984 R20 2.72553 0.00001 0.00005 0.00055 0.00059 2.72612 R21 2.06513 -0.00012 -0.00025 0.00083 0.00058 2.06571 R22 2.05910 0.00025 -0.00031 0.00052 0.00021 2.05931 R23 2.06407 0.00013 -0.00019 0.00013 -0.00006 2.06401 R24 2.90246 0.00026 -0.00021 0.00129 0.00108 2.90354 R25 2.07899 0.00016 -0.00031 0.00047 0.00016 2.07915 R26 2.71118 -0.00016 0.00008 0.00057 0.00066 2.71184 R27 2.91176 -0.00042 0.00002 0.00024 0.00026 2.91202 R28 2.88866 0.00024 -0.00016 0.00049 0.00033 2.88898 R29 2.06729 0.00018 -0.00022 0.00067 0.00045 2.06774 R30 2.70840 -0.00053 0.00012 -0.00164 -0.00152 2.70688 R31 2.65309 -0.00002 -0.00030 0.00291 0.00261 2.65570 R32 2.94492 0.00062 -0.00032 0.00055 0.00022 2.94514 R33 2.06303 0.00018 -0.00031 0.00059 0.00028 2.06331 R34 2.68842 0.00011 0.00006 -0.00019 -0.00013 2.68829 R35 2.97397 0.00018 0.00039 -0.00098 -0.00060 2.97337 R36 2.07805 0.00015 -0.00030 0.00069 0.00039 2.07844 R37 2.65332 0.00053 -0.00006 0.00035 0.00029 2.65361 R38 2.06293 0.00015 -0.00033 0.00067 0.00034 2.06328 R39 2.72097 0.00010 -0.00020 0.00107 0.00087 2.72184 R40 1.83557 0.00003 0.00004 -0.00006 -0.00002 1.83555 R41 1.84804 0.00081 -0.00003 0.00081 0.00079 1.84882 R42 2.51399 -0.00051 -0.00002 -0.00044 -0.00045 2.51354 R43 2.28942 0.00024 -0.00017 0.00039 0.00021 2.28963 R44 1.86240 -0.00027 0.00007 -0.00025 -0.00019 1.86221 R45 2.91551 -0.00038 0.00012 0.00012 0.00023 2.91574 R46 2.07454 0.00014 -0.00030 0.00074 0.00043 2.07497 R47 2.69729 -0.00003 -0.00033 0.00069 0.00036 2.69765 R48 2.88047 -0.00002 0.00014 -0.00055 -0.00041 2.88007 R49 2.92499 -0.00023 0.00010 -0.00099 -0.00089 2.92410 R50 2.06466 0.00030 -0.00033 0.00071 0.00038 2.06504 R51 2.69292 -0.00029 -0.00011 0.00024 0.00013 2.69305 R52 2.65755 -0.00036 0.00000 0.00048 0.00048 2.65803 R53 2.88790 0.00053 -0.00042 0.00019 -0.00022 2.88768 R54 2.07788 0.00011 -0.00027 0.00067 0.00041 2.07829 R55 2.67879 -0.00013 0.00010 -0.00021 -0.00010 2.67869 R56 2.95320 0.00038 0.00006 -0.00012 -0.00006 2.95314 R57 2.06897 0.00032 -0.00025 0.00097 0.00072 2.06969 R58 2.68067 -0.00044 -0.00001 -0.00024 -0.00024 2.68042 R59 2.05430 0.00031 -0.00034 0.00076 0.00042 2.05472 R60 2.71856 -0.00081 0.00009 -0.00008 0.00000 2.71856 R61 1.84099 0.00017 -0.00005 0.00001 -0.00004 1.84095 R62 1.83871 -0.00005 0.00004 0.00037 0.00040 1.83911 R63 2.52654 0.00027 -0.00027 0.00098 0.00072 2.52726 R64 2.29450 0.00038 -0.00017 0.00022 0.00005 2.29455 R65 2.72781 -0.00013 0.00007 -0.00020 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-0.94511 -0.00028 0.00011 0.00175 0.00186 -0.94325 D228 1.11366 -0.00006 -0.00035 0.00137 0.00102 1.11468 D229 -3.07548 0.00009 0.00014 0.00070 0.00083 -3.07465 D230 -2.95549 -0.00032 0.00014 0.00208 0.00223 -2.95326 D231 -0.89671 -0.00010 -0.00031 0.00170 0.00139 -0.89533 D232 1.19733 0.00006 0.00017 0.00103 0.00120 1.19853 D233 1.29082 -0.00053 0.00014 0.00224 0.00238 1.29320 D234 -2.93359 -0.00030 -0.00031 0.00185 0.00154 -2.93206 D235 -0.83955 -0.00015 0.00017 0.00118 0.00135 -0.83820 D236 1.16099 -0.00018 0.00092 -0.00379 -0.00287 1.15812 D237 -1.06144 0.00010 0.00085 -0.00460 -0.00375 -1.06519 D238 -3.10745 -0.00009 0.00077 -0.00366 -0.00289 -3.11033 D239 3.09750 -0.00030 -0.00219 -0.00023 -0.00240 3.09510 D240 -0.02780 0.00044 0.00144 -0.00057 0.00086 -0.02694 D241 -1.06997 0.00001 0.00012 0.00066 0.00078 -1.06919 D242 1.03501 0.00005 0.00011 0.00061 0.00073 1.03574 D243 3.12508 0.00004 0.00009 0.00083 0.00091 3.12599 Item Value Threshold Converged? Maximum Force 0.002611 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.207615 0.001800 NO RMS Displacement 0.030746 0.001200 NO Predicted change in Energy=-1.424767D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 13:06:09 2014, MaxMem= 1048576000 cpu: 7.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.967765 -0.575473 -0.309360 2 6 0 5.446242 0.849682 0.855412 3 6 0 5.708474 1.892698 -0.231454 4 6 0 5.883293 1.221927 -1.602134 5 6 0 6.755116 0.005097 -1.489860 6 1 0 6.641032 2.411765 0.011961 7 1 0 4.889058 0.889805 -1.950083 8 1 0 7.124670 -0.453228 -2.401437 9 1 0 5.418751 1.274937 1.860227 10 8 0 6.512615 -0.102078 0.906689 11 8 0 4.213894 0.233417 0.531622 12 8 0 4.700883 2.891173 -0.273307 13 1 0 3.847951 2.424582 -0.275789 14 8 0 6.450500 2.131618 -2.535039 15 1 0 5.874198 2.914785 -2.524864 16 6 0 7.629193 -1.912053 -0.094717 17 8 0 8.875769 -1.952257 0.381438 18 8 0 7.020867 -2.945505 -0.302248 19 6 0 9.580173 -0.728627 0.677484 20 1 0 9.224049 -0.316525 1.625257 21 1 0 10.629048 -1.012343 0.760561 22 1 0 9.450450 0.003850 -0.122269 23 6 0 2.599592 -0.492209 2.207044 24 6 0 1.438795 -0.678802 0.070569 25 6 0 1.978978 -2.105027 -0.035565 26 6 0 3.465654 -2.114638 0.432013 27 6 0 3.811026 -0.881058 1.345638 28 1 0 2.455363 -1.282843 2.958457 29 1 0 1.963898 -2.448912 -1.071742 30 1 0 3.580330 -3.015909 1.051902 31 1 0 4.629520 -1.142648 2.019248 32 1 0 2.109344 0.006620 -0.456534 33 8 0 1.379076 -0.355513 1.464748 34 8 0 0.177599 -0.428201 -0.496487 35 8 0 1.171414 -3.015392 0.701194 36 1 0 1.007919 -2.624779 1.575368 37 8 0 4.256038 -2.171419 -0.727269 38 1 0 5.146407 -2.527490 -0.533269 39 6 0 2.851501 0.811661 2.988752 40 8 0 1.911845 1.747859 2.889917 41 8 0 3.857813 0.950013 3.649222 42 6 0 -2.034755 0.288825 0.192698 43 6 0 -3.642836 -0.739462 -1.244836 44 6 0 -3.139859 -2.051492 -0.596808 45 6 0 -1.612460 -2.085857 -0.627461 46 6 0 -1.021878 -0.874765 0.164125 47 1 0 -2.733096 0.087841 1.015858 48 1 0 -3.520822 -2.884713 -1.205194 49 1 0 -1.257512 -3.009643 -0.158245 50 1 0 -0.799348 -1.161471 1.189078 51 1 0 -3.710197 -0.839454 -2.330936 52 8 0 -2.752340 0.354078 -1.039647 53 8 0 -4.908358 -0.488421 -0.684595 54 8 0 -3.546371 -2.179435 0.755111 55 1 0 -4.502559 -1.996834 0.792607 56 8 0 -1.239131 -2.047440 -1.995327 57 1 0 -0.437948 -1.496700 -2.039391 58 6 0 -1.397798 1.640245 0.493905 59 8 0 -1.870098 2.618787 -0.285799 60 8 0 -0.592377 1.817230 1.385147 61 6 0 -1.358029 3.941401 -0.017575 62 1 0 -1.865989 4.592324 -0.727873 63 1 0 -1.582022 4.232795 1.010774 64 1 0 -0.277305 3.966339 -0.173719 65 6 0 -7.280986 -0.087995 -0.901820 66 6 0 -6.781508 1.333045 0.991125 67 6 0 -5.712558 2.156491 0.220268 68 6 0 -5.690424 1.785683 -1.269462 69 6 0 -5.864708 0.273866 -1.442145 70 1 0 -7.982047 -0.039092 -1.740153 71 1 0 -4.725624 1.953158 0.658683 72 1 0 -6.574072 2.250604 -1.721116 73 1 0 -5.781444 -0.003964 -2.500002 74 1 0 -6.324118 0.479327 1.495806 75 8 0 -7.765436 0.828931 0.055167 76 8 0 -7.435764 2.088061 1.937639 77 1 0 -7.492378 2.993390 1.581149 78 8 0 -6.023548 3.539865 0.359887 79 1 0 -5.524640 4.002369 -0.333942 80 8 0 -4.581814 2.357947 -1.936148 81 1 0 -3.767206 1.947175 -1.581350 82 6 0 -7.265049 -1.528904 -0.375741 83 8 0 -7.435480 -2.393662 -1.394706 84 8 0 -7.102249 -1.858415 0.778178 85 1 0 1.167817 1.443610 2.319879 86 6 0 -7.379841 -3.788797 -1.039761 87 1 0 -6.400781 -4.037822 -0.621635 88 1 0 -8.151707 -4.024143 -0.303522 89 1 0 -7.551140 -4.333425 -1.967885 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1298851 0.0240365 0.0224668 Leave Link 202 at Thu Mar 27 13:06:09 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7841.2167595764 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 13:06:09 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= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 726 726 726 726 726 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 13:06:15 2014, MaxMem= 1048576000 cpu: 43.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 13:06:15 2014, MaxMem= 1048576000 cpu: 2.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.002135 -0.000408 0.006875 Rot= 1.000000 -0.000362 0.000417 0.000041 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= -2856.86164109362 Leave Link 401 at Thu Mar 27 13:06:27 2014, MaxMem= 1048576000 cpu: 92.4 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 670000000 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= -2856.95917021427 DIIS: error= 1.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95917021427 IErMin= 1 ErrMin= 1.50D-03 ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-03 BMatP= 3.01D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.395 Goal= None Shift= 0.000 GapD= 1.395 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.18D-04 MaxDP=1.41D-02 OVMax= 1.53D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.18D-04 CP: 1.00D+00 E= -2856.96476646759 Delta-E= -0.005596253313 Rises=F Damp=F DIIS: error= 2.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96476646759 IErMin= 2 ErrMin= 2.20D-04 ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-05 BMatP= 3.01D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 Coeff-Com: -0.561D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.560D-01 0.106D+01 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=2.42D-05 MaxDP=1.71D-03 DE=-5.60D-03 OVMax= 4.94D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 1.05D+00 E= -2856.96475034886 Delta-E= 0.000016118729 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96476646759 IErMin= 2 ErrMin= 2.20D-04 ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 7.13D-05 IDIUse=3 WtCom= 3.88D-01 WtEn= 6.12D-01 Coeff-Com: -0.494D-01 0.651D+00 0.398D+00 Coeff-En: 0.000D+00 0.550D+00 0.450D+00 Coeff: -0.191D-01 0.590D+00 0.430D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=1.86D-03 DE= 1.61D-05 OVMax= 4.65D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 7.51D-06 CP: 1.00D+00 1.07D+00 3.63D-01 E= -2856.96485008000 Delta-E= -0.000099731138 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96485008000 IErMin= 4 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 7.13D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.175D-01 0.189D+00 0.276D+00 0.552D+00 Coeff-En: 0.000D+00 0.000D+00 0.132D+00 0.868D+00 Coeff: -0.175D-01 0.189D+00 0.276D+00 0.552D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=5.36D-04 DE=-9.97D-05 OVMax= 1.30D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96515538954 Delta-E= -0.000305309544 Rises=F Damp=F DIIS: error= 6.06D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96515538954 IErMin= 1 ErrMin= 6.06D-05 ErrMax= 6.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-06 BMatP= 8.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=5.36D-04 DE=-3.05D-04 OVMax= 5.59D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -2856.96515882406 Delta-E= -0.000003434523 Rises=F Damp=F DIIS: error= 7.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96515882406 IErMin= 1 ErrMin= 6.06D-05 ErrMax= 7.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-06 BMatP= 8.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D+00 0.570D+00 Coeff: 0.430D+00 0.570D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=4.28D-06 MaxDP=7.08D-04 DE=-3.43D-06 OVMax= 7.01D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.25D-06 CP: 1.00D+00 9.80D-01 E= -2856.96516042270 Delta-E= -0.000001598635 Rises=F Damp=F DIIS: error= 6.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96516042270 IErMin= 1 ErrMin= 6.06D-05 ErrMax= 6.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-06 BMatP= 5.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-01 0.445D+00 0.545D+00 Coeff: 0.104D-01 0.445D+00 0.545D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=3.74D-04 DE=-1.60D-06 OVMax= 4.28D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.86D-07 CP: 1.00D+00 9.97D-01 5.75D-01 E= -2856.96516330864 Delta-E= -0.000002885947 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96516330864 IErMin= 4 ErrMin= 1.22D-05 ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 3.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-02 0.272D+00 0.354D+00 0.380D+00 Coeff: -0.627D-02 0.272D+00 0.354D+00 0.380D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=4.71D-07 MaxDP=6.00D-05 DE=-2.89D-06 OVMax= 8.62D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 9.98D-01 5.76D-01 4.39D-01 E= -2856.96516345657 Delta-E= -0.000000147922 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96516345657 IErMin= 5 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 1.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-02 0.125D+00 0.164D+00 0.191D+00 0.523D+00 Coeff: -0.341D-02 0.125D+00 0.164D+00 0.191D+00 0.523D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=6.39D-08 MaxDP=6.20D-06 DE=-1.48D-07 OVMax= 9.17D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.52D-08 CP: 1.00D+00 9.98D-01 5.75D-01 4.30D-01 8.07D-01 E= -2856.96516345807 Delta-E= -0.000000001501 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96516345807 IErMin= 6 ErrMin= 3.35D-07 ErrMax= 3.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-10 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.761D-03 0.227D-01 0.300D-01 0.398D-01 0.266D+00 0.642D+00 Coeff: -0.761D-03 0.227D-01 0.300D-01 0.398D-01 0.266D+00 0.642D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=2.47D-06 DE=-1.50D-09 OVMax= 4.47D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.87D-08 CP: 1.00D+00 9.98D-01 5.75D-01 4.35D-01 8.52D-01 CP: 8.10D-01 E= -2856.96516345790 Delta-E= 0.000000000171 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96516345807 IErMin= 7 ErrMin= 2.08D-07 ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-11 BMatP= 2.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-04-0.194D-02-0.228D-02 0.627D-03 0.107D+00 0.431D+00 Coeff-Com: 0.466D+00 Coeff: -0.496D-04-0.194D-02-0.228D-02 0.627D-03 0.107D+00 0.431D+00 Coeff: 0.466D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.02D-06 DE= 1.71D-10 OVMax= 2.03D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.76D-09 CP: 1.00D+00 9.98D-01 5.75D-01 4.36D-01 8.63D-01 CP: 8.50D-01 5.81D-01 E= -2856.96516345807 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 3.86D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96516345807 IErMin= 8 ErrMin= 3.86D-08 ErrMax= 3.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-12 BMatP= 7.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.452D-04-0.335D-02-0.428D-02-0.364D-02 0.325D-01 0.175D+00 Coeff-Com: 0.258D+00 0.546D+00 Coeff: 0.452D-04-0.335D-02-0.428D-02-0.364D-02 0.325D-01 0.175D+00 Coeff: 0.258D+00 0.546D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=2.79D-09 MaxDP=2.37D-07 DE=-1.76D-10 OVMax= 3.13D-07 SCF Done: E(RB3LYP) = -2856.96516346 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0086 KE= 2.832494168465D+03 PE=-2.237412488851D+04 EE= 8.843448797008D+03 Leave Link 502 at Thu Mar 27 13:13:13 2014, MaxMem= 1048576000 cpu: 3239.0 (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 Thu Mar 27 13:13:14 2014, MaxMem= 1048576000 cpu: 6.4 (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 Thu Mar 27 13:13:14 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 Thu Mar 27 13:15:13 2014, MaxMem= 1048576000 cpu: 948.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.21979192D-01 2.01162891D-01-1.27578130D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163067 0.000729689 0.000444912 2 6 0.000855125 -0.000166822 -0.000151389 3 6 -0.000130514 -0.000038376 0.000096740 4 6 -0.000067647 -0.000079030 -0.000252936 5 6 -0.000442669 -0.000134465 0.000074529 6 1 0.000098422 -0.000033191 0.000255468 7 1 0.000097683 0.000051519 0.000016300 8 1 0.000269175 0.000097004 0.000068102 9 1 -0.000244091 0.000410625 0.000164234 10 8 -0.000442753 -0.000006345 -0.000608232 11 8 -0.000653506 -0.000202051 0.000496710 12 8 -0.000041498 -0.000222774 -0.000108960 13 1 -0.000028775 0.000040428 0.000147207 14 8 -0.000093033 -0.000031370 -0.000054042 15 1 0.000061266 0.000037745 0.000019615 16 6 -0.000481094 0.000885547 0.000197290 17 8 0.000676153 -0.000748293 -0.000684465 18 8 0.000122975 -0.000519163 -0.000050873 19 6 -0.000089071 -0.000221871 0.000591335 20 1 0.000135610 0.000144940 -0.000249181 21 1 0.000064105 -0.000113666 0.000145006 22 1 0.000183139 -0.000034896 -0.000130672 23 6 -0.000427867 -0.000215169 0.000050531 24 6 -0.000567077 0.000214965 -0.000362698 25 6 -0.000441310 0.000039885 0.000126131 26 6 -0.000021277 -0.000132951 0.000064566 27 6 0.000423069 -0.000227977 -0.000513161 28 1 0.000053583 -0.000224319 0.000000209 29 1 0.000071628 0.000034098 -0.000081304 30 1 -0.000042936 0.000016803 0.000011584 31 1 0.000104051 0.000187151 -0.000130995 32 1 -0.000123338 -0.000094611 -0.000094187 33 8 -0.000249907 0.000604868 0.000512012 34 8 0.000309392 0.000282030 0.000470234 35 8 0.000157021 -0.000402236 0.000203502 36 1 -0.000108781 0.000109124 -0.000085558 37 8 -0.000178429 0.000214960 -0.000263492 38 1 0.000799761 0.000080992 0.000882119 39 6 0.000693485 0.000279224 -0.001467375 40 8 -0.000926433 -0.000234445 -0.000001566 41 8 -0.000257428 -0.000154018 0.000320603 42 6 -0.000372366 -0.000090068 -0.000395297 43 6 0.000238648 0.000313487 0.000374440 44 6 -0.000273210 -0.000362106 -0.000103090 45 6 -0.000270599 0.000389335 -0.000171101 46 6 0.000439232 -0.000133921 -0.000285147 47 1 0.000078273 -0.000117705 0.000208404 48 1 -0.000150215 -0.000004671 0.000096300 49 1 0.000438441 -0.000001065 -0.000172897 50 1 -0.000186455 -0.000025927 0.000182387 51 1 -0.000064980 0.000036704 -0.000174151 52 8 -0.001020547 -0.000000182 0.000142858 53 8 0.000067300 0.000641276 0.000015224 54 8 0.000193145 0.000094681 0.000045996 55 1 -0.000118494 0.000008292 -0.000127734 56 8 0.000333081 0.000103833 0.000545599 57 1 -0.000179706 -0.000191288 -0.000112910 58 6 0.001470532 -0.000081537 -0.000981343 59 8 -0.000349295 0.000278321 0.000296503 60 8 -0.000192656 -0.000062111 0.000708256 61 6 -0.000014359 -0.000204405 -0.000107958 62 1 -0.000096726 0.000052800 -0.000049237 63 1 -0.000020275 0.000050880 0.000111421 64 1 0.000068292 -0.000061186 0.000027597 65 6 0.001093157 0.000275053 -0.000127076 66 6 -0.000632564 -0.000044818 -0.000550109 67 6 0.000114884 0.000186940 0.000041500 68 6 -0.000138061 -0.000686952 -0.000094946 69 6 0.000109971 0.000442087 -0.000335429 70 1 -0.000177984 -0.000221572 -0.000065086 71 1 0.000013907 -0.000071453 0.000226049 72 1 -0.000073280 0.000123302 -0.000200886 73 1 -0.000018983 -0.000139976 0.000025260 74 1 0.000028190 -0.000245495 0.000174375 75 8 0.000458899 -0.000188769 0.000035136 76 8 0.000381297 -0.000152627 0.000252562 77 1 -0.000114246 0.000123563 -0.000218966 78 8 0.000194763 -0.000036462 0.000265753 79 1 -0.000213591 0.000065609 -0.000121445 80 8 0.000517759 -0.000013035 0.000212639 81 1 0.000019303 -0.000027747 -0.000008998 82 6 -0.002058308 0.000390025 0.000955583 83 8 0.000597189 -0.000415927 -0.000196201 84 8 0.000558276 -0.000188094 -0.000156770 85 1 0.000419731 -0.000102068 -0.000191403 86 6 -0.000042340 0.000184044 0.000000209 87 1 0.000102738 -0.000013279 0.000024000 88 1 -0.000100126 -0.000033524 0.000020209 89 1 -0.000010788 -0.000065818 -0.000107932 ------------------------------------------------------------------- Cartesian Forces: Max 0.002058308 RMS 0.000357477 Leave Link 716 at Thu Mar 27 13:15:13 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 0.002395340 RMS 0.000382494 Search for a local minimum. Step number 25 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .38249D-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 25 DE= -1.21D-04 DEPred=-1.42D-04 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 1.0255D+00 6.0422D-01 Trust test= 8.50D-01 RLast= 2.01D-01 DXMaxT set to 6.10D-01 ITU= 1 1 0 1 0 0 0 -1 0 -1 1 1 0 1 0 0 1 0 1 0 ITU= -1 1 0 1 0 Eigenvalues --- 0.00094 0.00246 0.00329 0.00369 0.00374 Eigenvalues --- 0.00536 0.00551 0.00585 0.00632 0.00658 Eigenvalues --- 0.00728 0.00863 0.00925 0.01139 0.01216 Eigenvalues --- 0.01279 0.01290 0.01299 0.01334 0.01383 Eigenvalues --- 0.01415 0.01448 0.01466 0.01528 0.01544 Eigenvalues --- 0.01558 0.01584 0.01606 0.01632 0.01703 Eigenvalues --- 0.01788 0.01893 0.02038 0.02149 0.02179 Eigenvalues --- 0.02198 0.02453 0.02684 0.02770 0.02940 Eigenvalues --- 0.03053 0.03139 0.03260 0.03382 0.03542 Eigenvalues --- 0.03661 0.03699 0.03859 0.03980 0.04187 Eigenvalues --- 0.04291 0.04313 0.04493 0.04570 0.04582 Eigenvalues --- 0.04645 0.04830 0.04864 0.04899 0.04956 Eigenvalues --- 0.05000 0.05048 0.05132 0.05227 0.05290 Eigenvalues --- 0.05356 0.05369 0.05426 0.05551 0.05694 Eigenvalues --- 0.05736 0.05884 0.05949 0.06009 0.06213 Eigenvalues --- 0.06332 0.06477 0.06615 0.06729 0.06846 Eigenvalues --- 0.06905 0.06954 0.07002 0.07100 0.07114 Eigenvalues --- 0.07278 0.07351 0.07561 0.07717 0.07786 Eigenvalues --- 0.07883 0.08315 0.08835 0.09337 0.09391 Eigenvalues --- 0.09639 0.09746 0.10241 0.10244 0.10257 Eigenvalues --- 0.10654 0.10673 0.10722 0.10744 0.10921 Eigenvalues --- 0.11445 0.11922 0.12466 0.12527 0.13109 Eigenvalues --- 0.14394 0.15519 0.15839 0.15863 0.15919 Eigenvalues --- 0.15974 0.15984 0.15988 0.15994 0.15996 Eigenvalues --- 0.15999 0.16000 0.16001 0.16001 0.16004 Eigenvalues --- 0.16006 0.16023 0.16036 0.16075 0.16086 Eigenvalues --- 0.16193 0.16302 0.16393 0.16520 0.17112 Eigenvalues --- 0.17359 0.18072 0.18245 0.18822 0.19036 Eigenvalues --- 0.19391 0.19587 0.19889 0.20114 0.20356 Eigenvalues --- 0.20469 0.20677 0.20777 0.20906 0.21317 Eigenvalues --- 0.21858 0.23399 0.23681 0.24085 0.24801 Eigenvalues --- 0.24855 0.24951 0.24985 0.25007 0.25081 Eigenvalues --- 0.25121 0.25375 0.25638 0.25875 0.26387 Eigenvalues --- 0.26553 0.26868 0.27068 0.27172 0.27488 Eigenvalues --- 0.27602 0.27722 0.27847 0.28148 0.28186 Eigenvalues --- 0.28249 0.28624 0.29547 0.29955 0.30400 Eigenvalues --- 0.30442 0.30470 0.30569 0.30592 0.30610 Eigenvalues --- 0.30655 0.30676 0.30730 0.30766 0.30834 Eigenvalues --- 0.30881 0.30917 0.31008 0.31058 0.31076 Eigenvalues --- 0.31241 0.31280 0.31511 0.31577 0.31667 Eigenvalues --- 0.31766 0.31786 0.31869 0.31923 0.31929 Eigenvalues --- 0.31941 0.31961 0.32521 0.33186 0.33555 Eigenvalues --- 0.34053 0.35778 0.36607 0.37492 0.38225 Eigenvalues --- 0.38911 0.38988 0.39384 0.40378 0.40681 Eigenvalues --- 0.40928 0.41096 0.41184 0.41212 0.41607 Eigenvalues --- 0.41719 0.42464 0.42759 0.42881 0.43056 Eigenvalues --- 0.43667 0.43731 0.43894 0.44054 0.44126 Eigenvalues --- 0.44462 0.45288 0.47066 0.47662 0.50367 Eigenvalues --- 0.51498 0.52022 0.52131 0.52598 0.53188 Eigenvalues --- 0.53506 0.53554 0.53741 0.53811 0.53867 Eigenvalues --- 0.54087 0.54106 0.54364 0.54625 0.55419 Eigenvalues --- 0.56320 0.81081 0.88077 0.90028 0.90430 Eigenvalues --- 0.91342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-9.97434148D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.34D-04 SmlDif= 1.00D-05 RMS Error= 0.7449502111D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.98796 0.28386 -0.09041 -0.19406 0.01265 Iteration 1 RMS(Cart)= 0.03547023 RMS(Int)= 0.00033065 Iteration 2 RMS(Cart)= 0.00060096 RMS(Int)= 0.00000889 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000889 ITry= 1 IFail=0 DXMaxC= 2.12D-01 DCOld= 1.00D+10 DXMaxT= 6.10D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51828 -0.00004 0.00004 -0.00038 -0.00034 2.51794 R2 2.61168 0.00003 -0.00034 -0.00116 -0.00149 2.61019 R3 2.84716 0.00078 0.00018 0.00279 0.00297 2.85013 R4 2.88944 -0.00029 0.00031 -0.00092 -0.00061 2.88883 R5 2.06253 0.00032 0.00033 0.00139 0.00172 2.06425 R6 2.70279 0.00003 0.00063 0.00218 0.00281 2.70560 R7 2.67468 0.00028 -0.00089 -0.00114 -0.00203 2.67265 R8 2.90260 -0.00004 -0.00012 0.00005 -0.00007 2.90252 R9 2.06866 0.00012 0.00025 0.00086 0.00111 2.06978 R10 2.68178 -0.00008 0.00003 -0.00009 -0.00006 2.68172 R11 2.83670 -0.00022 0.00014 0.00026 0.00041 2.83711 R12 2.08717 -0.00011 0.00020 0.00036 0.00055 2.08772 R13 2.68552 0.00002 0.00001 0.00027 0.00028 2.68580 R14 2.05068 0.00000 0.00018 0.00046 0.00064 2.05133 R15 2.71686 -0.00042 0.00077 0.00104 0.00180 2.71866 R16 1.83722 0.00001 -0.00002 -0.00008 -0.00010 1.83712 R17 1.83759 0.00000 0.00002 0.00002 0.00004 1.83762 R18 2.52283 0.00081 0.00016 0.00052 0.00068 2.52351 R19 2.29984 0.00039 -0.00034 0.00019 -0.00015 2.29969 R20 2.72612 0.00002 0.00014 0.00044 0.00058 2.72670 R21 2.06571 -0.00021 0.00043 0.00058 0.00101 2.06672 R22 2.05931 0.00010 0.00016 0.00052 0.00068 2.06000 R23 2.06401 0.00005 0.00006 0.00029 0.00034 2.06435 R24 2.90354 -0.00017 0.00013 0.00033 0.00046 2.90401 R25 2.07915 0.00015 0.00021 0.00080 0.00101 2.08016 R26 2.71184 -0.00089 -0.00021 -0.00100 -0.00121 2.71063 R27 2.91202 -0.00087 0.00011 -0.00097 -0.00087 2.91115 R28 2.88898 0.00064 -0.00010 0.00100 0.00090 2.88988 R29 2.06774 -0.00009 0.00017 0.00087 0.00104 2.06878 R30 2.70688 -0.00049 -0.00040 -0.00153 -0.00193 2.70495 R31 2.65570 -0.00108 0.00090 0.00155 0.00246 2.65816 R32 2.94514 0.00078 -0.00023 0.00095 0.00072 2.94586 R33 2.06331 0.00007 0.00021 0.00073 0.00094 2.06425 R34 2.68829 0.00022 -0.00025 0.00014 -0.00011 2.68818 R35 2.97337 -0.00063 0.00002 -0.00245 -0.00243 2.97094 R36 2.07844 -0.00001 0.00031 0.00085 0.00116 2.07960 R37 2.65361 -0.00017 0.00017 -0.00039 -0.00022 2.65339 R38 2.06328 -0.00005 0.00028 0.00061 0.00089 2.06417 R39 2.72184 -0.00039 0.00046 0.00051 0.00097 2.72282 R40 1.83555 -0.00002 -0.00009 -0.00014 -0.00023 1.83533 R41 1.84882 0.00087 -0.00044 0.00143 0.00098 1.84981 R42 2.51354 0.00013 0.00019 -0.00034 -0.00015 2.51339 R43 2.28963 -0.00006 0.00009 0.00045 0.00054 2.29017 R44 1.86221 -0.00018 0.00005 -0.00025 -0.00021 1.86200 R45 2.91574 -0.00051 0.00000 0.00039 0.00039 2.91613 R46 2.07497 0.00013 0.00026 0.00098 0.00123 2.07621 R47 2.69765 -0.00024 0.00032 0.00086 0.00118 2.69883 R48 2.88007 0.00034 -0.00014 -0.00020 -0.00034 2.87973 R49 2.92410 0.00019 -0.00014 -0.00017 -0.00031 2.92379 R50 2.06504 0.00017 0.00020 0.00100 0.00120 2.06624 R51 2.69305 -0.00060 0.00038 -0.00018 0.00020 2.69325 R52 2.65803 -0.00057 0.00015 -0.00031 -0.00017 2.65786 R53 2.88768 0.00044 0.00005 0.00013 0.00017 2.88785 R54 2.07829 0.00000 0.00028 0.00060 0.00088 2.07917 R55 2.67869 -0.00011 -0.00005 -0.00047 -0.00051 2.67817 R56 2.95314 -0.00027 0.00020 -0.00014 0.00006 2.95320 R57 2.06969 0.00007 0.00017 0.00080 0.00097 2.07066 R58 2.68042 -0.00038 0.00019 -0.00070 -0.00052 2.67990 R59 2.05472 0.00014 0.00017 0.00076 0.00093 2.05565 R60 2.71856 -0.00086 0.00014 -0.00103 -0.00089 2.71767 R61 1.84095 0.00011 0.00000 0.00013 0.00013 1.84108 R62 1.83911 -0.00025 0.00012 -0.00014 -0.00001 1.83910 R63 2.52726 0.00007 0.00043 0.00090 0.00133 2.52858 R64 2.29455 0.00038 0.00008 0.00025 0.00033 2.29488 R65 2.72767 -0.00017 -0.00002 -0.00039 -0.00041 2.72726 R66 2.05819 0.00011 0.00025 0.00087 0.00112 2.05931 R67 2.06369 0.00012 0.00014 0.00068 0.00082 2.06450 R68 2.06402 0.00006 0.00020 0.00063 0.00084 2.06485 R69 2.94503 0.00008 0.00056 0.00110 0.00166 2.94669 R70 2.06723 0.00015 0.00019 0.00093 0.00112 2.06835 R71 2.66664 -0.00034 0.00011 -0.00042 -0.00032 2.66632 R72 2.89889 0.00031 -0.00030 -0.00003 -0.00033 2.89856 R73 2.93665 0.00001 -0.00039 -0.00075 -0.00114 2.93551 R74 2.06382 0.00029 0.00019 0.00130 0.00149 2.06531 R75 2.73734 -0.00032 0.00029 -0.00050 -0.00021 2.73713 R76 2.60068 -0.00012 0.00016 0.00011 0.00027 2.60095 R77 2.90138 0.00020 -0.00029 0.00054 0.00024 2.90163 R78 2.07663 0.00012 0.00017 0.00067 0.00084 2.07747 R79 2.69240 0.00005 0.00001 0.00001 0.00002 2.69242 R80 2.89430 -0.00055 0.00019 -0.00011 0.00008 2.89437 R81 2.07093 0.00019 0.00021 0.00106 0.00127 2.07220 R82 2.67313 0.00031 -0.00012 0.00013 0.00001 2.67313 R83 2.07284 0.00001 0.00030 0.00074 0.00104 2.07387 R84 1.84179 0.00020 -0.00014 -0.00009 -0.00024 1.84156 R85 1.83626 0.00001 -0.00003 -0.00009 -0.00012 1.83615 R86 1.84981 0.00002 -0.00001 -0.00006 -0.00007 1.84974 R87 2.54598 0.00034 -0.00030 -0.00002 -0.00031 2.54566 R88 2.28853 -0.00002 0.00026 0.00072 0.00098 2.28951 R89 2.72244 -0.00009 0.00011 0.00000 0.00011 2.72255 R90 2.06612 0.00010 0.00013 0.00062 0.00075 2.06687 R91 2.06423 0.00009 0.00017 0.00064 0.00081 2.06504 R92 2.05917 0.00012 0.00019 0.00079 0.00098 2.06015 A1 2.18667 -0.00004 0.00063 0.00107 0.00165 2.18833 A2 2.19289 -0.00096 0.00197 0.00500 0.00699 2.19988 A3 1.89979 0.00096 -0.00229 -0.00605 -0.00832 1.89147 A4 1.97462 -0.00045 -0.00013 -0.00196 -0.00208 1.97255 A5 1.93002 0.00008 0.00039 -0.00002 0.00032 1.93034 A6 1.85847 0.00052 0.00116 0.00059 0.00176 1.86023 A7 1.81837 0.00045 -0.00100 0.00047 -0.00052 1.81785 A8 1.93727 0.00000 0.00026 0.00004 0.00029 1.93756 A9 1.94725 -0.00064 -0.00075 0.00089 0.00014 1.94739 A10 1.93472 0.00017 0.00006 0.00040 0.00041 1.93514 A11 1.88756 -0.00022 0.00042 -0.00035 0.00008 1.88764 A12 1.95966 -0.00004 0.00017 -0.00077 -0.00058 1.95908 A13 1.88446 0.00014 -0.00035 0.00049 0.00015 1.88461 A14 1.94094 -0.00014 -0.00008 0.00004 -0.00002 1.94092 A15 1.85229 0.00009 -0.00024 0.00021 -0.00004 1.85225 A16 1.93195 -0.00011 -0.00044 -0.00129 -0.00179 1.93016 A17 1.88598 -0.00003 0.00025 0.00059 0.00085 1.88683 A18 1.93017 0.00010 -0.00037 -0.00057 -0.00093 1.92925 A19 1.87823 -0.00005 0.00132 0.00285 0.00419 1.88242 A20 1.91366 0.00012 -0.00062 -0.00094 -0.00154 1.91212 A21 1.92300 -0.00003 -0.00008 -0.00054 -0.00062 1.92238 A22 2.10841 0.00017 -0.00054 -0.00135 -0.00194 2.10647 A23 2.10110 -0.00014 0.00078 0.00222 0.00303 2.10413 A24 2.06840 -0.00003 -0.00030 -0.00057 -0.00085 2.06755 A25 2.02855 -0.00013 0.00079 0.00323 0.00394 2.03249 A26 2.03977 -0.00096 -0.00085 0.00055 -0.00030 2.03947 A27 1.86012 0.00008 0.00054 0.00103 0.00156 1.86168 A28 1.84641 0.00007 -0.00004 0.00038 0.00033 1.84674 A29 2.07996 0.00240 -0.00092 0.00453 0.00360 2.08356 A30 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0.00680 2.67167 D103 2.73416 0.00004 -0.00270 0.00767 0.00497 2.73914 D104 -1.42630 -0.00013 -0.00227 0.00553 0.00325 -1.42305 D105 0.64491 0.00006 -0.00237 0.00813 0.00576 0.65067 D106 0.57847 0.00065 -0.00210 0.01047 0.00837 0.58684 D107 2.70120 0.00047 -0.00167 0.00832 0.00665 2.70784 D108 -1.51078 0.00066 -0.00178 0.01093 0.00915 -1.50162 D109 -2.75122 -0.00044 -0.00510 -0.00717 -0.01228 -2.76350 D110 1.37116 -0.00047 -0.00557 -0.00781 -0.01338 1.35778 D111 -0.73604 0.00005 -0.00518 -0.00447 -0.00966 -0.74570 D112 2.31551 -0.00117 -0.00385 -0.00896 -0.01281 2.30270 D113 -1.87164 -0.00090 -0.00463 -0.00889 -0.01352 -1.88515 D114 0.24491 -0.00064 -0.00440 -0.00955 -0.01395 0.23096 D115 0.01387 -0.00045 0.00234 0.00273 0.00507 0.01894 D116 -3.12737 -0.00008 0.00276 -0.00333 -0.00056 -3.12794 D117 -2.74766 0.00027 -0.00363 0.00841 0.00479 -2.74287 D118 1.45472 -0.00004 -0.00311 0.00623 0.00312 1.45784 D119 -0.65856 -0.00004 -0.00347 0.00873 0.00526 -0.65330 D120 1.45395 0.00026 -0.00344 0.00880 0.00536 1.45931 D121 -0.62685 -0.00004 -0.00292 0.00661 0.00370 -0.62316 D122 -2.74014 -0.00004 -0.00328 0.00911 0.00583 -2.73430 D123 -0.70749 -0.00002 -0.00278 0.00726 0.00448 -0.70300 D124 -2.78829 -0.00032 -0.00226 0.00507 0.00282 -2.78547 D125 1.38162 -0.00032 -0.00262 0.00758 0.00496 1.38657 D126 1.19887 0.00003 0.00201 -0.00217 -0.00016 1.19872 D127 -0.85535 -0.00003 0.00176 -0.00135 0.00040 -0.85494 D128 -2.88735 -0.00049 0.00159 0.00014 0.00173 -2.88562 D129 2.39157 0.00043 0.00092 0.00674 0.00766 2.39923 D130 -0.80309 -0.00012 -0.00005 -0.01069 -0.01075 -0.81383 D131 -1.84327 0.00007 0.00184 0.00512 0.00697 -1.83631 D132 1.24526 -0.00049 0.00087 -0.01231 -0.01144 1.23382 D133 0.22532 0.00036 0.00164 0.00368 0.00532 0.23064 D134 -2.96934 -0.00020 0.00067 -0.01375 -0.01309 -2.98242 D135 1.47884 0.00008 -0.00028 -0.00282 -0.00310 1.47574 D136 -0.57563 -0.00008 -0.00010 -0.00418 -0.00428 -0.57991 D137 -2.71387 -0.00002 -0.00011 -0.00564 -0.00575 -2.71962 D138 -0.56321 0.00002 -0.00004 -0.00188 -0.00192 -0.56512 D139 -2.61768 -0.00015 0.00014 -0.00324 -0.00310 -2.62077 D140 1.52727 -0.00009 0.00013 -0.00470 -0.00457 1.52270 D141 -2.70011 0.00021 0.00005 -0.00294 -0.00288 -2.70299 D142 1.52861 0.00005 0.00024 -0.00430 -0.00406 1.52455 D143 -0.60963 0.00011 0.00023 -0.00576 -0.00553 -0.61516 D144 -0.54861 0.00006 -0.00022 0.00085 0.00063 -0.54798 D145 -2.65609 -0.00005 -0.00024 0.00106 0.00083 -2.65526 D146 1.53341 0.00045 -0.00122 0.00143 0.00021 1.53362 D147 -2.67683 -0.00024 -0.00255 -0.00243 -0.00498 -2.68181 D148 -0.57125 -0.00002 -0.00238 -0.00198 -0.00436 -0.57560 D149 1.45625 -0.00054 -0.00170 -0.00243 -0.00413 1.45212 D150 1.04922 -0.00014 -0.00091 0.00707 0.00617 1.05539 D151 3.13038 -0.00016 -0.00098 0.00689 0.00591 3.13629 D152 -1.06761 -0.00015 -0.00109 0.00677 0.00568 -1.06192 D153 3.09053 0.00000 -0.00082 0.00806 0.00724 3.09778 D154 -1.11149 -0.00002 -0.00089 0.00787 0.00698 -1.10451 D155 0.97371 -0.00001 -0.00100 0.00776 0.00676 0.98046 D156 -1.09202 0.00006 -0.00109 0.00966 0.00857 -1.08345 D157 0.98914 0.00004 -0.00116 0.00947 0.00831 0.99744 D158 3.07433 0.00005 -0.00127 0.00936 0.00809 3.08242 D159 0.85639 0.00010 -0.00036 0.00258 0.00223 0.85861 D160 2.96623 -0.00011 0.00026 -0.00061 -0.00035 2.96588 D161 -1.24456 0.00007 -0.00033 0.00123 0.00091 -1.24365 D162 -2.52172 0.00007 0.00316 -0.01170 -0.00854 -2.53026 D163 -0.44176 -0.00005 0.00263 -0.00864 -0.00601 -0.44777 D164 1.64938 -0.00023 0.00316 -0.01103 -0.00787 1.64150 D165 1.66747 -0.00003 0.00371 -0.01253 -0.00882 1.65865 D166 -2.53576 -0.00015 0.00318 -0.00947 -0.00629 -2.54204 D167 -0.44462 -0.00032 0.00371 -0.01186 -0.00815 -0.45277 D168 -0.45989 0.00019 0.00348 -0.01172 -0.00824 -0.46813 D169 1.62007 0.00007 0.00295 -0.00865 -0.00571 1.61436 D170 -2.57198 -0.00010 0.00347 -0.01105 -0.00757 -2.57955 D171 2.49004 -0.00017 0.00124 0.00678 0.00802 2.49806 D172 0.38551 0.00009 0.00079 0.00732 0.00811 0.39362 D173 -1.71935 0.00015 0.00059 0.00795 0.00854 -1.71081 D174 2.74276 -0.00001 0.00459 0.00045 0.00504 2.74779 D175 -1.48558 0.00015 0.00431 -0.00025 0.00406 -1.48152 D176 0.66183 -0.00012 0.00453 0.00051 0.00504 0.66687 D177 3.09382 -0.00027 -0.00015 -0.00759 -0.00774 3.08608 D178 0.00546 0.00031 0.00078 0.00983 0.01060 0.01606 D179 -3.12244 0.00001 0.00051 0.00091 0.00142 -3.12102 D180 -1.03220 0.00000 0.00064 0.00113 0.00176 -1.03043 D181 1.07682 -0.00003 0.00079 0.00118 0.00197 1.07880 D182 -2.56539 -0.00031 -0.00121 -0.00245 -0.00366 -2.56905 D183 1.59859 0.00034 -0.00246 -0.00192 -0.00438 1.59421 D184 -0.49906 -0.00004 -0.00115 -0.00199 -0.00314 -0.50220 D185 1.68186 -0.00044 -0.00058 -0.00230 -0.00287 1.67899 D186 -0.43734 0.00021 -0.00183 -0.00177 -0.00359 -0.44094 D187 -2.53500 -0.00017 -0.00052 -0.00184 -0.00235 -2.53735 D188 -0.51901 -0.00019 -0.00091 -0.00103 -0.00193 -0.52094 D189 -2.63821 0.00045 -0.00216 -0.00049 -0.00265 -2.64087 D190 1.54732 0.00007 -0.00085 -0.00056 -0.00141 1.54591 D191 -0.67856 -0.00039 0.00212 0.00103 0.00315 -0.67541 D192 -2.73628 -0.00024 0.00275 0.00156 0.00431 -2.73197 D193 1.49139 0.00026 0.00197 0.00267 0.00464 1.49604 D194 -1.44621 0.00034 -0.00757 0.00395 -0.00363 -1.44984 D195 1.67548 -0.00028 0.00095 -0.00785 -0.00690 1.66858 D196 0.59675 0.00049 -0.00790 0.00507 -0.00283 0.59392 D197 -2.56475 -0.00012 0.00063 -0.00672 -0.00609 -2.57085 D198 2.62683 0.00029 -0.00771 0.00398 -0.00372 2.62311 D199 -0.53467 -0.00032 0.00082 -0.00782 -0.00699 -0.54166 D200 1.71421 0.00006 0.00008 -0.00219 -0.00211 1.71209 D201 -0.38715 0.00003 0.00002 -0.00212 -0.00210 -0.38925 D202 -2.46751 0.00012 -0.00010 -0.00231 -0.00241 -2.46992 D203 -0.36414 0.00006 0.00019 -0.00222 -0.00203 -0.36617 D204 -2.46551 0.00003 0.00014 -0.00215 -0.00201 -2.46752 D205 1.73733 0.00012 0.00002 -0.00234 -0.00232 1.73500 D206 -2.45920 -0.00008 0.00074 -0.00231 -0.00157 -2.46077 D207 1.72262 -0.00010 0.00069 -0.00225 -0.00156 1.72107 D208 -0.35773 -0.00001 0.00057 -0.00244 -0.00187 -0.35960 D209 1.11990 0.00021 -0.00105 0.00139 0.00035 1.12025 D210 -0.98735 0.00006 -0.00078 0.00108 0.00030 -0.98705 D211 -3.02618 0.00003 -0.00083 0.00208 0.00124 -3.02493 D212 0.58163 0.00016 -0.00170 0.00279 0.00109 0.58272 D213 2.71885 0.00010 -0.00146 0.00313 0.00167 2.72052 D214 -1.52490 0.00004 -0.00170 0.00236 0.00066 -1.52424 D215 -0.69540 -0.00006 -0.00055 0.00117 0.00061 -0.69478 D216 1.31114 -0.00001 -0.00125 0.00173 0.00048 1.31163 D217 -2.96991 0.00009 -0.00120 0.00233 0.00114 -2.96877 D218 1.40120 -0.00011 -0.00033 0.00069 0.00036 1.40155 D219 -2.87545 -0.00006 -0.00103 0.00126 0.00023 -2.87522 D220 -0.87332 0.00004 -0.00097 0.00186 0.00088 -0.87244 D221 -2.78625 0.00002 -0.00044 0.00171 0.00127 -2.78497 D222 -0.77971 0.00007 -0.00113 0.00228 0.00115 -0.77856 D223 1.22242 0.00017 -0.00108 0.00288 0.00180 1.22422 D224 -2.84516 0.00014 -0.00739 -0.00958 -0.01697 -2.86213 D225 -0.72355 0.00003 -0.00758 -0.01004 -0.01761 -0.74117 D226 1.36755 0.00023 -0.00768 -0.00917 -0.01686 1.35069 D227 -0.94325 -0.00029 0.00108 0.00137 0.00245 -0.94080 D228 1.11468 -0.00005 0.00126 0.00069 0.00195 1.11663 D229 -3.07465 0.00008 0.00041 0.00043 0.00084 -3.07381 D230 -2.95326 -0.00030 0.00159 0.00039 0.00198 -2.95127 D231 -0.89533 -0.00006 0.00177 -0.00029 0.00148 -0.89384 D232 1.19853 0.00007 0.00092 -0.00055 0.00038 1.19891 D233 1.29320 -0.00048 0.00176 -0.00019 0.00157 1.29477 D234 -2.93206 -0.00024 0.00194 -0.00087 0.00107 -2.93099 D235 -0.83820 -0.00010 0.00109 -0.00113 -0.00004 -0.83824 D236 1.15812 -0.00012 -0.00166 -0.00150 -0.00316 1.15496 D237 -1.06519 0.00018 -0.00234 -0.00013 -0.00247 -1.06765 D238 -3.11033 -0.00002 -0.00182 -0.00061 -0.00243 -3.11276 D239 3.09510 -0.00023 0.00370 -0.00402 -0.00032 3.09478 D240 -0.02694 0.00036 -0.00468 0.00755 0.00287 -0.02407 D241 -1.06919 0.00001 -0.00041 0.00081 0.00040 -1.06879 D242 1.03574 0.00006 -0.00051 0.00103 0.00052 1.03626 D243 3.12599 0.00003 -0.00041 0.00104 0.00062 3.12662 Item Value Threshold Converged? Maximum Force 0.002395 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.212380 0.001800 NO RMS Displacement 0.035273 0.001200 NO Predicted change in Energy=-1.335364D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 13:15:14 2014, MaxMem= 1048576000 cpu: 7.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.983376 -0.565274 -0.298788 2 6 0 5.440365 0.829061 0.882133 3 6 0 5.699505 1.886965 -0.190537 4 6 0 5.881033 1.235216 -1.569454 5 6 0 6.773269 0.031766 -1.471300 6 1 0 6.629000 2.408425 0.061955 7 1 0 4.890683 0.894838 -1.921414 8 1 0 7.161241 -0.400762 -2.388219 9 1 0 5.414259 1.242913 1.892719 10 8 0 6.510061 -0.121804 0.920704 11 8 0 4.209644 0.214382 0.553862 12 8 0 4.686304 2.880103 -0.221539 13 1 0 3.835286 2.410153 -0.226003 14 8 0 6.435223 2.164436 -2.491095 15 1 0 5.851814 2.942026 -2.466490 16 6 0 7.667337 -1.893018 -0.088947 17 8 0 8.941997 -1.917778 0.308400 18 8 0 7.054409 -2.935154 -0.227617 19 6 0 9.639489 -0.684545 0.581572 20 1 0 9.278772 -0.253782 1.519878 21 1 0 10.689151 -0.963677 0.674411 22 1 0 9.508546 0.029580 -0.234656 23 6 0 2.576433 -0.502278 2.216358 24 6 0 1.438647 -0.696775 0.069419 25 6 0 1.983846 -2.122243 -0.027690 26 6 0 3.463631 -2.132994 0.462447 27 6 0 3.798847 -0.895326 1.372102 28 1 0 2.422588 -1.287821 2.971973 29 1 0 1.985022 -2.465963 -1.064557 30 1 0 3.567703 -3.030022 1.091381 31 1 0 4.611354 -1.152632 2.055305 32 1 0 2.110591 -0.009728 -0.454929 33 8 0 1.364203 -0.370019 1.461030 34 8 0 0.179835 -0.452591 -0.508846 35 8 0 1.165401 -3.034390 0.694602 36 1 0 1.009793 -2.658662 1.576572 37 8 0 4.273912 -2.200241 -0.682307 38 1 0 5.163621 -2.547335 -0.467498 39 6 0 2.817869 0.806914 2.991547 40 8 0 1.889655 1.749691 2.855281 41 8 0 3.808418 0.946981 3.675589 42 6 0 -2.032933 0.278167 0.174763 43 6 0 -3.650520 -0.746810 -1.255043 44 6 0 -3.150633 -2.057886 -0.603095 45 6 0 -1.623453 -2.097996 -0.641286 46 6 0 -1.024994 -0.890043 0.149242 47 1 0 -2.730840 0.082460 1.000430 48 1 0 -3.538931 -2.893268 -1.204681 49 1 0 -1.268941 -3.023919 -0.174762 50 1 0 -0.806145 -1.177425 1.175320 51 1 0 -3.720643 -0.849958 -2.341311 52 8 0 -2.754202 0.343271 -1.056162 53 8 0 -4.913841 -0.490085 -0.692636 54 8 0 -3.549125 -2.174750 0.751926 55 1 0 -4.504422 -1.988261 0.794501 56 8 0 -1.256490 -2.059732 -2.010595 57 1 0 -0.449244 -1.518113 -2.056840 58 6 0 -1.391225 1.628448 0.470028 59 8 0 -1.868577 2.607388 -0.307300 60 8 0 -0.592152 1.809924 1.366305 61 6 0 -1.360172 3.931019 -0.038284 62 1 0 -1.873562 4.581495 -0.745988 63 1 0 -1.581133 4.219581 0.991977 64 1 0 -0.279772 3.959871 -0.199028 65 6 0 -7.285099 -0.074658 -0.896171 66 6 0 -6.761206 1.344212 0.991650 67 6 0 -5.694868 2.161685 0.212084 68 6 0 -5.685814 1.788361 -1.277287 69 6 0 -5.868936 0.277092 -1.445931 70 1 0 -7.991192 -0.018727 -1.730606 71 1 0 -4.705263 1.954482 0.643729 72 1 0 -6.570964 2.256882 -1.723878 73 1 0 -5.794110 -0.002897 -2.504420 74 1 0 -6.303772 0.487378 1.492699 75 8 0 -7.755907 0.845194 0.064561 76 8 0 -7.404705 2.101645 1.943796 77 1 0 -7.461442 3.007268 1.588415 78 8 0 -5.999559 3.546430 0.352124 79 1 0 -5.491625 4.007421 -0.336053 80 8 0 -4.578813 2.353788 -1.952434 81 1 0 -3.764189 1.940840 -1.600315 82 6 0 -7.279878 -1.515120 -0.369161 83 8 0 -7.468625 -2.380113 -1.384472 84 8 0 -7.106996 -1.845978 0.783448 85 1 0 1.158494 1.442514 2.270543 86 6 0 -7.424236 -3.775346 -1.028103 87 1 0 -6.443555 -4.033381 -0.618278 88 1 0 -8.192316 -4.001796 -0.284515 89 1 0 -7.609298 -4.319153 -1.954672 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1300869 0.0239946 0.0224255 Leave Link 202 at Thu Mar 27 13:15:14 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7838.2249209211 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 13:15:14 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= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 750 750 750 750 750 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 13:15:19 2014, MaxMem= 1048576000 cpu: 43.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 13:15:20 2014, MaxMem= 1048576000 cpu: 2.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.000170 -0.001521 0.002776 Rot= 1.000000 -0.000085 0.000375 0.000020 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= -2856.86164007299 Leave Link 401 at Thu Mar 27 13:15:31 2014, MaxMem= 1048576000 cpu: 92.4 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 670000000 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= -2856.95737507262 DIIS: error= 1.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95737507262 IErMin= 1 ErrMin= 1.58D-03 ErrMax= 1.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-03 BMatP= 3.98D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.58D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.397 Goal= None Shift= 0.000 GapD= 1.397 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.36D-04 MaxDP=1.46D-02 OVMax= 1.52D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.36D-04 CP: 1.00D+00 E= -2856.96487389382 Delta-E= -0.007498821196 Rises=F Damp=F DIIS: error= 2.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96487389382 IErMin= 2 ErrMin= 2.62D-04 ErrMax= 2.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-05 BMatP= 3.98D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: -0.576D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.575D-01 0.106D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=2.49D-05 MaxDP=2.14D-03 DE=-7.50D-03 OVMax= 4.25D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 1.07D+00 E= -2856.96488525084 Delta-E= -0.000011357019 Rises=F Damp=F DIIS: error= 3.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96488525084 IErMin= 2 ErrMin= 2.62D-04 ErrMax= 3.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 9.05D-05 IDIUse=3 WtCom= 3.57D-01 WtEn= 6.43D-01 Coeff-Com: -0.476D-01 0.625D+00 0.423D+00 Coeff-En: 0.000D+00 0.464D+00 0.536D+00 Coeff: -0.170D-01 0.521D+00 0.496D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=2.36D-03 DE=-1.14D-05 OVMax= 4.10D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 9.96D-06 CP: 1.00D+00 1.08D+00 3.28D-01 E= -2856.96496695103 Delta-E= -0.000081700195 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96496695103 IErMin= 4 ErrMin= 1.76D-04 ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-05 BMatP= 9.05D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: -0.168D-01 0.184D+00 0.350D+00 0.483D+00 Coeff-En: 0.000D+00 0.000D+00 0.267D+00 0.733D+00 Coeff: -0.168D-01 0.184D+00 0.350D+00 0.483D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=7.02D-06 MaxDP=8.52D-04 DE=-8.17D-05 OVMax= 1.33D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96527321756 Delta-E= -0.000306266524 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96527321756 IErMin= 1 ErrMin= 5.91D-05 ErrMax= 5.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-06 BMatP= 9.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=7.02D-06 MaxDP=8.52D-04 DE=-3.06D-04 OVMax= 7.08D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -2856.96527640186 Delta-E= -0.000003184306 Rises=F Damp=F DIIS: error= 8.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96527640186 IErMin= 1 ErrMin= 5.91D-05 ErrMax= 8.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-06 BMatP= 9.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D+00 0.550D+00 Coeff: 0.450D+00 0.550D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=4.28D-06 MaxDP=5.88D-04 DE=-3.18D-06 OVMax= 8.30D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.25D-06 CP: 1.00D+00 9.78D-01 E= -2856.96527894472 Delta-E= -0.000002542858 Rises=F Damp=F DIIS: error= 5.00D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96527894472 IErMin= 3 ErrMin= 5.00D-05 ErrMax= 5.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 7.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-01 0.415D+00 0.569D+00 Coeff: 0.159D-01 0.415D+00 0.569D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=2.49D-04 DE=-2.54D-06 OVMax= 4.15D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.59D-07 CP: 1.00D+00 9.96D-01 5.88D-01 E= -2856.96528148782 Delta-E= -0.000002543095 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96528148782 IErMin= 4 ErrMin= 1.46D-05 ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-07 BMatP= 3.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D-02 0.254D+00 0.376D+00 0.377D+00 Coeff: -0.628D-02 0.254D+00 0.376D+00 0.377D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=5.10D-07 MaxDP=6.97D-05 DE=-2.54D-06 OVMax= 5.94D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.72D-07 CP: 1.00D+00 9.97D-01 6.02D-01 4.46D-01 E= -2856.96528167940 Delta-E= -0.000000191587 Rises=F Damp=F DIIS: error= 9.59D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96528167940 IErMin= 5 ErrMin= 9.59D-07 ErrMax= 9.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 2.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-02 0.112D+00 0.167D+00 0.179D+00 0.545D+00 Coeff: -0.329D-02 0.112D+00 0.167D+00 0.179D+00 0.545D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=6.41D-08 MaxDP=4.57D-06 DE=-1.92D-07 OVMax= 4.97D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.42D-08 CP: 1.00D+00 9.97D-01 6.01D-01 4.35D-01 8.13D-01 E= -2856.96528168111 Delta-E= -0.000000001710 Rises=F Damp=F DIIS: error= 2.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96528168111 IErMin= 6 ErrMin= 2.91D-07 ErrMax= 2.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.860D-03 0.240D-01 0.360D-01 0.424D-01 0.289D+00 0.609D+00 Coeff: -0.860D-03 0.240D-01 0.360D-01 0.424D-01 0.289D+00 0.609D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=2.20D-06 DE=-1.71D-09 OVMax= 4.30D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.01D-08 CP: 1.00D+00 9.97D-01 6.01D-01 4.36D-01 8.48D-01 CP: 8.22D-01 E= -2856.96528168062 Delta-E= 0.000000000491 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96528168111 IErMin= 7 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-11 BMatP= 2.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-04-0.150D-02-0.212D-02 0.196D-03 0.104D+00 0.403D+00 Coeff-Com: 0.497D+00 Coeff: -0.603D-04-0.150D-02-0.212D-02 0.196D-03 0.104D+00 0.403D+00 Coeff: 0.497D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.21D-06 DE= 4.91D-10 OVMax= 2.05D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.49D-09 CP: 1.00D+00 9.97D-01 6.01D-01 4.38D-01 8.64D-01 CP: 8.63D-01 5.86D-01 E= -2856.96528168068 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 4.69D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -2856.96528168111 IErMin= 8 ErrMin= 4.69D-08 ErrMax= 4.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-12 BMatP= 7.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.533D-04-0.345D-02-0.508D-02-0.441D-02 0.312D-01 0.175D+00 Coeff-Com: 0.294D+00 0.513D+00 Coeff: 0.533D-04-0.345D-02-0.508D-02-0.441D-02 0.312D-01 0.175D+00 Coeff: 0.294D+00 0.513D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=3.14D-09 MaxDP=3.39D-07 DE=-5.82D-11 OVMax= 3.24D-07 SCF Done: E(RB3LYP) = -2856.96528168 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0087 KE= 2.832462648143D+03 PE=-2.236813385176D+04 EE= 8.840481001020D+03 Leave Link 502 at Thu Mar 27 13:22:11 2014, MaxMem= 1048576000 cpu: 3190.0 (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 Thu Mar 27 13:22:12 2014, MaxMem= 1048576000 cpu: 6.2 (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 Thu Mar 27 13:22:12 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 Thu Mar 27 13:24:12 2014, MaxMem= 1048576000 cpu: 952.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.27180711D-01 1.83780927D-01-1.31804644D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282653 0.000081183 0.001087772 2 6 0.001305888 -0.000342383 0.000582455 3 6 -0.000179785 0.000130287 0.000025639 4 6 -0.000080085 0.000169885 -0.000405053 5 6 -0.000513719 -0.000246263 -0.000234403 6 1 -0.000205875 -0.000250154 0.000099317 7 1 0.000291343 0.000030306 0.000157855 8 1 0.000263528 0.000081723 0.000328035 9 1 -0.000333453 0.000108372 -0.000206748 10 8 -0.001272446 0.000592139 -0.000460063 11 8 -0.000894162 -0.000264407 0.000723877 12 8 0.000054050 -0.000058928 -0.000153029 13 1 0.000008844 -0.000070557 0.000205349 14 8 -0.000028825 -0.000075948 -0.000023459 15 1 0.000009005 0.000008822 0.000056922 16 6 -0.000583502 -0.000106150 0.000367470 17 8 0.000647274 -0.000254131 -0.000538086 18 8 -0.000487449 0.000112531 -0.000604186 19 6 -0.000131143 -0.000258208 0.000168536 20 1 0.000308653 0.000112196 -0.000436917 21 1 -0.000206799 0.000097583 0.000099601 22 1 0.000322918 -0.000015386 0.000120642 23 6 -0.000321513 -0.000272004 0.001022585 24 6 -0.001069975 0.000066927 -0.000563258 25 6 -0.000357316 -0.000218805 -0.000638014 26 6 0.000389964 -0.000247794 0.000396640 27 6 0.000520884 -0.000018554 -0.000904002 28 1 0.000355286 -0.000008744 -0.000271888 29 1 0.000023915 0.000147981 0.000208666 30 1 -0.000321652 0.000172903 -0.000215551 31 1 -0.000200842 0.000319829 -0.000155762 32 1 -0.000229307 -0.000356975 0.000065505 33 8 -0.000011552 0.000595619 0.000173769 34 8 0.000331043 0.000003432 0.000256461 35 8 0.000193513 -0.000415258 0.000115325 36 1 -0.000266427 0.000173672 -0.000105310 37 8 0.000233754 -0.000141389 -0.000349819 38 1 0.000485404 0.000434470 0.000871714 39 6 0.001409868 0.001307376 -0.001119549 40 8 -0.000397726 -0.000313415 -0.000025647 41 8 -0.000456494 -0.000629617 -0.000015150 42 6 -0.000095969 0.000041690 -0.000611503 43 6 0.000329712 0.000239051 -0.000277920 44 6 -0.000118066 -0.000347002 -0.000313558 45 6 0.000277060 0.000020051 0.000033381 46 6 0.000453368 -0.000417418 0.000011710 47 1 0.000452660 0.000137641 -0.000081540 48 1 -0.000066028 0.000216525 0.000295884 49 1 0.000316279 0.000232574 -0.000183266 50 1 -0.000329998 0.000030189 -0.000178546 51 1 -0.000100930 0.000004087 0.000231529 52 8 -0.000979267 -0.000104250 0.000498526 53 8 0.000227598 0.000735621 0.000250606 54 8 -0.000079551 -0.000143040 0.000222996 55 1 -0.000111224 -0.000081306 -0.000213950 56 8 0.000451161 0.000257034 0.000393119 57 1 -0.000109329 -0.000263069 -0.000111127 58 6 -0.000459857 0.000948984 0.000271707 59 8 0.000270685 -0.000309152 0.000059223 60 8 0.000300287 -0.000417430 -0.000260377 61 6 0.000030924 0.000075063 -0.000152366 62 1 0.000123852 -0.000123275 0.000229041 63 1 0.000050841 -0.000007841 -0.000174868 64 1 -0.000211695 0.000015243 0.000093274 65 6 0.000898239 0.000316022 -0.000529858 66 6 -0.000834946 -0.000562470 -0.000116702 67 6 0.000165711 0.000274001 0.000108794 68 6 -0.000296626 -0.000501848 -0.000159003 69 6 -0.000323076 0.000165007 -0.000596288 70 1 0.000066526 -0.000326697 0.000194095 71 1 -0.000239726 0.000007879 0.000078767 72 1 0.000334343 0.000001669 0.000024465 73 1 -0.000011112 -0.000102471 0.000339514 74 1 -0.000173845 0.000183538 -0.000033115 75 8 0.000502498 0.000016039 0.000002386 76 8 0.000551228 -0.000173853 0.000329032 77 1 -0.000072567 0.000156608 -0.000263725 78 8 0.000353532 -0.000109150 0.000322118 79 1 -0.000324678 0.000084541 -0.000244186 80 8 0.000556522 -0.000028917 0.000214674 81 1 0.000045464 -0.000070046 -0.000040182 82 6 -0.001240343 -0.000287191 0.001552606 83 8 0.000358352 -0.000234041 -0.000468508 84 8 0.000306199 0.000268480 -0.000683791 85 1 -0.000131838 -0.000155446 0.000253816 86 6 0.000025061 0.000119344 -0.000014541 87 1 -0.000185917 -0.000021985 -0.000057244 88 1 0.000120406 -0.000005755 -0.000175894 89 1 0.000040338 0.000064604 0.000222554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552606 RMS 0.000394180 Leave Link 716 at Thu Mar 27 13:24:12 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 0.003114152 RMS 0.000441642 Search for a local minimum. Step number 26 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44164D-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 26 DE= -1.18D-04 DEPred=-1.34D-04 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 1.0255D+00 7.9399D-01 Trust test= 8.85D-01 RLast= 2.65D-01 DXMaxT set to 7.94D-01 ITU= 1 1 1 0 1 0 0 0 -1 0 -1 1 1 0 1 0 0 1 0 1 ITU= 0 -1 1 0 1 0 Eigenvalues --- 0.00048 0.00238 0.00331 0.00368 0.00375 Eigenvalues --- 0.00538 0.00557 0.00587 0.00639 0.00650 Eigenvalues --- 0.00764 0.00861 0.00947 0.01141 0.01190 Eigenvalues --- 0.01280 0.01294 0.01300 0.01330 0.01382 Eigenvalues --- 0.01432 0.01448 0.01468 0.01536 0.01555 Eigenvalues --- 0.01563 0.01599 0.01621 0.01671 0.01715 Eigenvalues --- 0.01884 0.01969 0.02073 0.02149 0.02198 Eigenvalues --- 0.02417 0.02595 0.02621 0.02808 0.02957 Eigenvalues --- 0.03046 0.03143 0.03280 0.03416 0.03548 Eigenvalues --- 0.03681 0.03730 0.03861 0.03995 0.04186 Eigenvalues --- 0.04287 0.04307 0.04480 0.04569 0.04603 Eigenvalues --- 0.04661 0.04795 0.04848 0.04908 0.04964 Eigenvalues --- 0.04992 0.05064 0.05144 0.05244 0.05288 Eigenvalues --- 0.05321 0.05352 0.05426 0.05571 0.05692 Eigenvalues --- 0.05776 0.05910 0.05948 0.06005 0.06184 Eigenvalues --- 0.06331 0.06466 0.06594 0.06743 0.06844 Eigenvalues --- 0.06913 0.06970 0.06977 0.07100 0.07112 Eigenvalues --- 0.07270 0.07320 0.07603 0.07707 0.07770 Eigenvalues --- 0.07885 0.08474 0.08845 0.09348 0.09393 Eigenvalues --- 0.09653 0.09714 0.10243 0.10248 0.10258 Eigenvalues --- 0.10648 0.10678 0.10726 0.10754 0.10900 Eigenvalues --- 0.11438 0.11924 0.12452 0.12527 0.13127 Eigenvalues --- 0.14349 0.15564 0.15833 0.15857 0.15929 Eigenvalues --- 0.15956 0.15982 0.15992 0.15994 0.15996 Eigenvalues --- 0.15999 0.16000 0.16001 0.16001 0.16005 Eigenvalues --- 0.16012 0.16029 0.16038 0.16072 0.16104 Eigenvalues --- 0.16135 0.16301 0.16381 0.16640 0.17165 Eigenvalues --- 0.17372 0.18071 0.18265 0.18820 0.19110 Eigenvalues --- 0.19390 0.19819 0.19867 0.20046 0.20268 Eigenvalues --- 0.20358 0.20669 0.20814 0.20900 0.21261 Eigenvalues --- 0.21873 0.23611 0.23880 0.24058 0.24822 Eigenvalues --- 0.24889 0.24946 0.25005 0.25019 0.25041 Eigenvalues --- 0.25148 0.25589 0.25609 0.25861 0.26428 Eigenvalues --- 0.26461 0.26816 0.26917 0.27256 0.27507 Eigenvalues --- 0.27597 0.27817 0.27906 0.28134 0.28182 Eigenvalues --- 0.28249 0.28654 0.29795 0.30370 0.30433 Eigenvalues --- 0.30446 0.30491 0.30574 0.30577 0.30606 Eigenvalues --- 0.30625 0.30685 0.30734 0.30758 0.30871 Eigenvalues --- 0.30886 0.30937 0.30998 0.31053 0.31085 Eigenvalues --- 0.31248 0.31293 0.31530 0.31659 0.31757 Eigenvalues --- 0.31771 0.31847 0.31917 0.31923 0.31929 Eigenvalues --- 0.31951 0.32072 0.32617 0.33195 0.33540 Eigenvalues --- 0.34172 0.36012 0.36588 0.37443 0.38036 Eigenvalues --- 0.38583 0.38959 0.40019 0.40566 0.40811 Eigenvalues --- 0.40985 0.41082 0.41150 0.41454 0.41596 Eigenvalues --- 0.42262 0.42351 0.42759 0.42924 0.43056 Eigenvalues --- 0.43693 0.43744 0.43839 0.44097 0.44381 Eigenvalues --- 0.44488 0.45511 0.46962 0.47607 0.50618 Eigenvalues --- 0.51136 0.52004 0.52308 0.52785 0.53202 Eigenvalues --- 0.53504 0.53580 0.53745 0.53812 0.53867 Eigenvalues --- 0.54079 0.54104 0.54270 0.54433 0.55369 Eigenvalues --- 0.57107 0.86673 0.89851 0.90017 0.90618 Eigenvalues --- 1.11590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.17519663D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.20D-05 SmlDif= 1.00D-05 RMS Error= 0.9671899259D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.94208 0.57563 -0.18317 -0.27851 -0.05602 Iteration 1 RMS(Cart)= 0.06286843 RMS(Int)= 0.00081324 Iteration 2 RMS(Cart)= 0.00153344 RMS(Int)= 0.00002035 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00002033 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002033 ITry= 1 IFail=0 DXMaxC= 3.32D-01 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51794 -0.00004 -0.00014 -0.00043 -0.00055 2.51739 R2 2.61019 0.00023 -0.00087 -0.00153 -0.00239 2.60780 R3 2.85013 0.00010 0.00082 0.00291 0.00373 2.85386 R4 2.88883 -0.00018 0.00008 -0.00075 -0.00067 2.88816 R5 2.06425 -0.00014 0.00055 0.00108 0.00163 2.06588 R6 2.70560 -0.00074 0.00123 0.00194 0.00317 2.70877 R7 2.67265 -0.00049 -0.00120 -0.00179 -0.00299 2.66966 R8 2.90252 -0.00019 -0.00020 0.00001 -0.00020 2.90233 R9 2.06978 -0.00027 0.00040 0.00043 0.00083 2.07061 R10 2.68172 -0.00014 0.00006 -0.00009 -0.00003 2.68169 R11 2.83711 -0.00037 0.00028 0.00040 0.00068 2.83780 R12 2.08772 -0.00032 0.00029 -0.00008 0.00020 2.08792 R13 2.68580 -0.00007 0.00017 0.00022 0.00039 2.68620 R14 2.05133 -0.00021 0.00031 0.00024 0.00055 2.05187 R15 2.71866 -0.00124 0.00139 0.00044 0.00183 2.72049 R16 1.83712 0.00003 -0.00006 -0.00004 -0.00010 1.83702 R17 1.83762 0.00000 0.00004 0.00005 0.00009 1.83772 R18 2.52351 0.00072 0.00014 0.00008 0.00022 2.52373 R19 2.29969 0.00022 -0.00040 0.00017 -0.00022 2.29947 R20 2.72670 0.00008 0.00039 0.00043 0.00082 2.72752 R21 2.06672 -0.00044 0.00058 0.00041 0.00099 2.06770 R22 2.06000 -0.00022 0.00023 0.00012 0.00034 2.06034 R23 2.06435 -0.00014 0.00001 0.00008 0.00009 2.06444 R24 2.90401 -0.00076 0.00058 -0.00069 -0.00011 2.90390 R25 2.08016 -0.00023 0.00028 0.00037 0.00065 2.08080 R26 2.71063 0.00001 0.00008 -0.00068 -0.00058 2.71005 R27 2.91115 -0.00022 0.00033 -0.00059 -0.00026 2.91090 R28 2.88988 0.00034 0.00005 0.00074 0.00079 2.89066 R29 2.06878 -0.00040 0.00041 0.00024 0.00065 2.06944 R30 2.70495 0.00059 -0.00086 -0.00103 -0.00188 2.70306 R31 2.65816 -0.00156 0.00180 0.00109 0.00289 2.66105 R32 2.94586 0.00031 -0.00021 0.00098 0.00076 2.94662 R33 2.06425 -0.00024 0.00028 0.00035 0.00063 2.06488 R34 2.68818 0.00020 -0.00028 0.00029 0.00001 2.68819 R35 2.97094 -0.00067 -0.00046 -0.00270 -0.00316 2.96778 R36 2.07960 -0.00030 0.00045 0.00056 0.00102 2.08062 R37 2.65339 -0.00002 0.00014 -0.00060 -0.00046 2.65293 R38 2.06417 -0.00032 0.00039 0.00017 0.00056 2.06473 R39 2.72282 -0.00097 0.00071 -0.00001 0.00070 2.72352 R40 1.83533 0.00001 -0.00010 -0.00014 -0.00024 1.83508 R41 1.84981 0.00048 -0.00002 0.00169 0.00167 1.85148 R42 2.51339 0.00001 -0.00014 -0.00039 -0.00054 2.51286 R43 2.29017 -0.00045 0.00016 0.00020 0.00036 2.29053 R44 1.86200 0.00000 -0.00006 -0.00011 -0.00018 1.86183 R45 2.91613 -0.00026 0.00002 0.00069 0.00070 2.91682 R46 2.07621 -0.00037 0.00035 0.00050 0.00085 2.07706 R47 2.69883 -0.00056 0.00064 0.00055 0.00119 2.70002 R48 2.87973 0.00022 -0.00037 0.00000 -0.00038 2.87935 R49 2.92379 0.00019 -0.00051 -0.00011 -0.00062 2.92318 R50 2.06624 -0.00023 0.00036 0.00061 0.00097 2.06720 R51 2.69325 -0.00061 0.00045 -0.00052 -0.00007 2.69318 R52 2.65786 -0.00063 0.00023 -0.00063 -0.00040 2.65746 R53 2.88785 0.00039 0.00005 0.00016 0.00022 2.88807 R54 2.07917 -0.00030 0.00041 0.00022 0.00063 2.07979 R55 2.67817 0.00008 -0.00014 -0.00034 -0.00047 2.67770 R56 2.95320 -0.00054 0.00032 -0.00092 -0.00061 2.95259 R57 2.07066 -0.00017 0.00041 0.00045 0.00086 2.07152 R58 2.67990 -0.00018 0.00004 -0.00068 -0.00065 2.67926 R59 2.05565 -0.00024 0.00034 0.00031 0.00065 2.05631 R60 2.71767 -0.00086 -0.00002 -0.00120 -0.00123 2.71645 R61 1.84108 0.00008 0.00002 0.00018 0.00020 1.84129 R62 1.83910 -0.00023 0.00025 -0.00019 0.00006 1.83916 R63 2.52858 -0.00039 0.00071 0.00060 0.00130 2.52989 R64 2.29488 -0.00006 0.00008 0.00008 0.00015 2.29503 R65 2.72726 -0.00004 -0.00008 -0.00033 -0.00040 2.72686 R66 2.05931 -0.00028 0.00044 0.00045 0.00090 2.06021 R67 2.06450 -0.00018 0.00027 0.00037 0.00064 2.06515 R68 2.06485 -0.00022 0.00034 0.00032 0.00066 2.06551 R69 2.94669 -0.00034 0.00114 0.00100 0.00213 2.94882 R70 2.06835 -0.00021 0.00035 0.00054 0.00090 2.06924 R71 2.66632 -0.00005 -0.00014 -0.00035 -0.00049 2.66583 R72 2.89856 0.00022 -0.00046 0.00016 -0.00030 2.89826 R73 2.93551 0.00015 -0.00062 -0.00060 -0.00123 2.93428 R74 2.06531 -0.00023 0.00047 0.00078 0.00124 2.06655 R75 2.73713 -0.00027 0.00020 -0.00066 -0.00045 2.73668 R76 2.60095 -0.00018 0.00014 0.00002 0.00015 2.60111 R77 2.90163 0.00012 -0.00033 0.00067 0.00034 2.90197 R78 2.07747 -0.00019 0.00026 0.00038 0.00064 2.07811 R79 2.69242 -0.00002 0.00004 0.00002 0.00006 2.69248 R80 2.89437 -0.00052 0.00029 -0.00045 -0.00016 2.89422 R81 2.07220 -0.00028 0.00042 0.00055 0.00097 2.07317 R82 2.67313 0.00035 -0.00006 0.00034 0.00027 2.67340 R83 2.07387 -0.00030 0.00045 0.00035 0.00080 2.07468 R84 1.84156 0.00024 -0.00023 0.00002 -0.00021 1.84134 R85 1.83615 0.00004 -0.00001 -0.00004 -0.00005 1.83610 R86 1.84974 0.00005 -0.00001 -0.00003 -0.00003 1.84970 R87 2.54566 0.00036 -0.00038 -0.00004 -0.00042 2.54524 R88 2.28951 -0.00068 0.00038 0.00042 0.00081 2.29031 R89 2.72255 -0.00016 0.00011 -0.00003 0.00008 2.72262 R90 2.06687 -0.00018 0.00025 0.00033 0.00058 2.06746 R91 2.06504 -0.00020 0.00030 0.00033 0.00063 2.06567 R92 2.06015 -0.00023 0.00035 0.00041 0.00077 2.06092 A1 2.18833 0.00001 0.00116 0.00125 0.00231 2.19064 A2 2.19988 -0.00176 0.00435 0.00488 0.00927 2.20915 A3 1.89147 0.00169 -0.00529 -0.00632 -0.01157 1.87990 A4 1.97255 -0.00053 -0.00058 -0.00204 -0.00259 1.96995 A5 1.93034 0.00064 -0.00009 0.00088 0.00069 1.93103 A6 1.86023 0.00101 0.00127 0.00218 0.00347 1.86370 A7 1.81785 0.00048 -0.00117 0.00064 -0.00050 1.81735 A8 1.93756 0.00031 0.00064 -0.00084 -0.00021 1.93735 A9 1.94739 -0.00201 -0.00012 -0.00094 -0.00105 1.94634 A10 1.93514 -0.00001 -0.00002 0.00108 0.00096 1.93610 A11 1.88764 -0.00037 0.00046 -0.00076 -0.00028 1.88736 A12 1.95908 0.00028 0.00012 -0.00080 -0.00063 1.95845 A13 1.88461 0.00036 -0.00029 -0.00003 -0.00030 1.88430 A14 1.94092 -0.00031 0.00000 0.00018 0.00023 1.94115 A15 1.85225 0.00005 -0.00029 0.00027 -0.00003 1.85222 A16 1.93016 0.00003 -0.00090 -0.00116 -0.00217 1.92799 A17 1.88683 -0.00012 0.00027 0.00042 0.00071 1.88754 A18 1.92925 0.00006 -0.00048 -0.00057 -0.00102 1.92823 A19 1.88242 -0.00037 0.00226 0.00285 0.00513 1.88755 A20 1.91212 0.00034 -0.00083 -0.00105 -0.00184 1.91028 A21 1.92238 0.00005 -0.00023 -0.00039 -0.00064 1.92174 A22 2.10647 0.00018 -0.00120 -0.00123 -0.00253 2.10394 A23 2.10413 -0.00029 0.00171 0.00197 0.00373 2.10786 A24 2.06755 0.00008 -0.00058 -0.00049 -0.00102 2.06653 A25 2.03249 -0.00045 0.00156 0.00302 0.00441 2.03690 A26 2.03947 -0.00311 0.00057 -0.00325 -0.00268 2.03680 A27 1.86168 -0.00013 0.00072 0.00098 0.00170 1.86338 A28 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0.00260 -0.57731 D137 -2.71962 0.00014 0.00398 -0.00181 0.00217 -2.71745 D138 -0.56512 -0.00002 0.00447 0.00089 0.00538 -0.55974 D139 -2.62077 -0.00015 0.00475 -0.00069 0.00407 -2.61670 D140 1.52270 0.00004 0.00494 -0.00131 0.00364 1.52634 D141 -2.70299 0.00025 0.00344 0.00020 0.00365 -2.69934 D142 1.52455 0.00012 0.00371 -0.00138 0.00233 1.52688 D143 -0.61516 0.00031 0.00390 -0.00200 0.00190 -0.61327 D144 -0.54798 0.00002 -0.00389 -0.00071 -0.00460 -0.55258 D145 -2.65526 -0.00005 -0.00318 -0.00062 -0.00380 -2.65906 D146 1.53362 0.00047 -0.00423 0.00011 -0.00412 1.52950 D147 -2.68181 -0.00020 -0.00393 0.00012 -0.00382 -2.68563 D148 -0.57560 -0.00001 -0.00442 0.00037 -0.00406 -0.57966 D149 1.45212 -0.00059 -0.00383 -0.00039 -0.00421 1.44792 D150 1.05539 -0.00024 0.00059 0.00654 0.00712 1.06251 D151 3.13629 -0.00019 0.00048 0.00575 0.00621 -3.14069 D152 -1.06192 -0.00010 0.00063 0.00614 0.00676 -1.05516 D153 3.09778 -0.00010 0.00055 0.00755 0.00810 3.10587 D154 -1.10451 -0.00005 0.00045 0.00675 0.00719 -1.09732 D155 0.98046 0.00004 0.00060 0.00714 0.00774 0.98820 D156 -1.08345 -0.00015 0.00023 0.00872 0.00895 -1.07450 D157 0.99744 -0.00009 0.00012 0.00793 0.00804 1.00549 D158 3.08242 0.00000 0.00027 0.00832 0.00859 3.09101 D159 0.85861 0.00018 0.00064 0.00245 0.00310 0.86172 D160 2.96588 -0.00008 0.00110 -0.00013 0.00096 2.96684 D161 -1.24365 0.00013 0.00069 0.00174 0.00243 -1.24122 D162 -2.53026 0.00003 -0.00560 -0.01567 -0.02126 -2.55152 D163 -0.44777 -0.00015 -0.00486 -0.01234 -0.01720 -0.46497 D164 1.64150 -0.00009 -0.00426 -0.01467 -0.01894 1.62256 D165 1.65865 -0.00005 -0.00518 -0.01631 -0.02149 1.63717 D166 -2.54204 -0.00023 -0.00445 -0.01298 -0.01743 -2.55947 D167 -0.45277 -0.00017 -0.00385 -0.01532 -0.01917 -0.47194 D168 -0.46813 0.00021 -0.00566 -0.01504 -0.02070 -0.48882 D169 1.61436 0.00003 -0.00492 -0.01171 -0.01664 1.59773 D170 -2.57955 0.00009 -0.00432 -0.01404 -0.01837 -2.59793 D171 2.49806 -0.00012 0.01048 0.01319 0.02365 2.52171 D172 0.39362 0.00015 0.00977 0.01368 0.02347 0.41709 D173 -1.71081 0.00022 0.00977 0.01505 0.02482 -1.68599 D174 2.74779 -0.00006 0.00589 0.00274 0.00863 2.75642 D175 -1.48152 0.00016 0.00547 0.00219 0.00766 -1.47386 D176 0.66687 -0.00015 0.00597 0.00266 0.00863 0.67550 D177 3.08608 0.00014 0.00543 0.00361 0.00902 3.09511 D178 0.01606 -0.00018 -0.00454 -0.00226 -0.00678 0.00927 D179 -3.12102 0.00003 0.00087 0.00106 0.00193 -3.11909 D180 -1.03043 0.00000 0.00107 0.00126 0.00233 -1.02810 D181 1.07880 -0.00005 0.00129 0.00122 0.00251 1.08130 D182 -2.56905 -0.00026 -0.00019 -0.00233 -0.00252 -2.57157 D183 1.59421 0.00040 -0.00185 -0.00134 -0.00319 1.59102 D184 -0.50220 -0.00002 -0.00041 -0.00191 -0.00231 -0.50451 D185 1.67899 -0.00041 0.00044 -0.00240 -0.00196 1.67703 D186 -0.44094 0.00026 -0.00123 -0.00141 -0.00263 -0.44357 D187 -2.53735 -0.00017 0.00022 -0.00197 -0.00175 -2.53910 D188 -0.52094 -0.00026 0.00067 -0.00151 -0.00085 -0.52179 D189 -2.64087 0.00040 -0.00100 -0.00052 -0.00152 -2.64238 D190 1.54591 -0.00002 0.00045 -0.00108 -0.00064 1.54527 D191 -0.67541 -0.00041 0.00171 0.00054 0.00225 -0.67316 D192 -2.73197 -0.00033 0.00251 0.00094 0.00346 -2.72851 D193 1.49604 0.00001 0.00148 0.00247 0.00394 1.49998 D194 -1.44984 0.00027 -0.00570 0.00116 -0.00454 -1.45438 D195 1.66858 -0.00017 0.00114 0.00021 0.00134 1.66992 D196 0.59392 0.00032 -0.00587 0.00204 -0.00383 0.59009 D197 -2.57085 -0.00012 0.00096 0.00109 0.00206 -2.56879 D198 2.62311 0.00025 -0.00561 0.00097 -0.00464 2.61846 D199 -0.54166 -0.00019 0.00122 0.00002 0.00124 -0.54042 D200 1.71209 0.00005 0.00054 -0.00284 -0.00230 1.70979 D201 -0.38925 0.00006 0.00053 -0.00279 -0.00226 -0.39151 D202 -2.46992 0.00010 0.00023 -0.00291 -0.00269 -2.47260 D203 -0.36617 0.00011 0.00072 -0.00277 -0.00205 -0.36822 D204 -2.46752 0.00012 0.00071 -0.00272 -0.00201 -2.46953 D205 1.73500 0.00016 0.00041 -0.00285 -0.00244 1.73257 D206 -2.46077 -0.00017 0.00120 -0.00346 -0.00226 -2.46304 D207 1.72107 -0.00016 0.00119 -0.00342 -0.00222 1.71884 D208 -0.35960 -0.00012 0.00089 -0.00354 -0.00265 -0.36225 D209 1.12025 0.00009 -0.00110 0.00179 0.00069 1.12094 D210 -0.98705 0.00000 -0.00095 0.00161 0.00065 -0.98640 D211 -3.02493 -0.00014 -0.00055 0.00226 0.00170 -3.02323 D212 0.58272 0.00015 -0.00162 0.00346 0.00184 0.58456 D213 2.72052 0.00002 -0.00120 0.00339 0.00218 2.72271 D214 -1.52424 0.00008 -0.00189 0.00309 0.00121 -1.52304 D215 -0.69478 -0.00002 -0.00113 0.00186 0.00073 -0.69405 D216 1.31163 0.00006 -0.00212 0.00268 0.00056 1.31219 D217 -2.96877 0.00015 -0.00206 0.00311 0.00105 -2.96773 D218 1.40155 -0.00007 -0.00103 0.00144 0.00041 1.40197 D219 -2.87522 0.00000 -0.00202 0.00226 0.00024 -2.87498 D220 -0.87244 0.00009 -0.00196 0.00268 0.00073 -0.87171 D221 -2.78497 0.00001 -0.00094 0.00236 0.00142 -2.78356 D222 -0.77856 0.00008 -0.00193 0.00318 0.00125 -0.77732 D223 1.22422 0.00017 -0.00187 0.00361 0.00173 1.22595 D224 -2.86213 0.00022 -0.00984 -0.00710 -0.01694 -2.87907 D225 -0.74117 0.00018 -0.01020 -0.00735 -0.01755 -0.75872 D226 1.35069 0.00029 -0.01018 -0.00662 -0.01680 1.33390 D227 -0.94080 -0.00039 0.00115 0.00059 0.00174 -0.93907 D228 1.11663 -0.00011 0.00116 0.00004 0.00120 1.11783 D229 -3.07381 0.00005 0.00024 0.00020 0.00044 -3.07337 D230 -2.95127 -0.00035 0.00170 -0.00030 0.00140 -2.94987 D231 -0.89384 -0.00006 0.00171 -0.00084 0.00087 -0.89298 D232 1.19891 0.00010 0.00079 -0.00069 0.00010 1.19901 D233 1.29477 -0.00051 0.00188 -0.00094 0.00094 1.29571 D234 -2.93099 -0.00023 0.00189 -0.00149 0.00041 -2.93058 D235 -0.83824 -0.00007 0.00097 -0.00133 -0.00036 -0.83860 D236 1.15496 -0.00004 -0.00263 0.00031 -0.00232 1.15264 D237 -1.06765 0.00019 -0.00355 0.00165 -0.00190 -1.06956 D238 -3.11276 -0.00002 -0.00278 0.00092 -0.00187 -3.11463 D239 3.09478 -0.00016 0.00286 0.00117 0.00403 3.09881 D240 -0.02407 0.00027 -0.00385 0.00209 -0.00175 -0.02583 D241 -1.06879 0.00003 -0.00016 0.00141 0.00125 -1.06754 D242 1.03626 0.00006 -0.00028 0.00165 0.00136 1.03762 D243 3.12662 0.00001 -0.00011 0.00155 0.00144 3.12805 Item Value Threshold Converged? Maximum Force 0.003114 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.332442 0.001800 NO RMS Displacement 0.062689 0.001200 NO Predicted change in Energy=-1.801078D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 13:24:13 2014, MaxMem= 1048576000 cpu: 7.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.999487 -0.550077 -0.264292 2 6 0 5.434701 0.796129 0.950688 3 6 0 5.703023 1.888722 -0.083767 4 6 0 5.897436 1.284369 -1.482259 5 6 0 6.804860 0.089652 -1.416452 6 1 0 6.630386 2.401668 0.194589 7 1 0 4.912000 0.948129 -1.851885 8 1 0 7.217068 -0.297524 -2.343355 9 1 0 5.407548 1.177988 1.974685 10 8 0 6.501341 -0.161381 0.962546 11 8 0 4.204159 0.196707 0.601039 12 8 0 4.689695 2.882173 -0.089880 13 1 0 3.838010 2.413847 -0.107258 14 8 0 6.448659 2.249191 -2.368749 15 1 0 5.862368 3.023270 -2.316034 16 6 0 7.691153 -1.879716 -0.078945 17 8 0 9.001458 -1.912041 0.177216 18 8 0 7.061380 -2.919258 -0.137309 19 6 0 9.717517 -0.682222 0.418126 20 1 0 9.375743 -0.228354 1.353234 21 1 0 10.764192 -0.975398 0.503199 22 1 0 9.584054 0.016987 -0.410577 23 6 0 2.538820 -0.525110 2.228873 24 6 0 1.436014 -0.701728 0.062599 25 6 0 1.985259 -2.125712 -0.039880 26 6 0 3.453710 -2.147690 0.484078 27 6 0 3.775662 -0.917491 1.405688 28 1 0 2.369528 -1.312397 2.979854 29 1 0 2.010929 -2.455056 -1.081435 30 1 0 3.538279 -3.047180 1.113362 31 1 0 4.576394 -1.180981 2.100807 32 1 0 2.112077 -0.007975 -0.448170 33 8 0 1.339626 -0.386985 1.454609 34 8 0 0.183095 -0.459030 -0.532567 35 8 0 1.148358 -3.047827 0.647787 36 1 0 0.999606 -2.703687 1.543581 37 8 0 4.293682 -2.216388 -0.638679 38 1 0 5.178981 -2.560505 -0.398352 39 6 0 2.773067 0.780970 3.011214 40 8 0 1.853239 1.729076 2.858767 41 8 0 3.748630 0.912825 3.718368 42 6 0 -2.035079 0.285682 0.131564 43 6 0 -3.666227 -0.754544 -1.274786 44 6 0 -3.156932 -2.060698 -0.621018 45 6 0 -1.629841 -2.094249 -0.671674 46 6 0 -1.030447 -0.886048 0.117126 47 1 0 -2.726031 0.103995 0.966829 48 1 0 -3.547878 -2.900913 -1.214712 49 1 0 -1.266649 -3.019612 -0.209664 50 1 0 -0.820443 -1.171569 1.145934 51 1 0 -3.748212 -0.864102 -2.360111 52 8 0 -2.768543 0.337431 -1.093506 53 8 0 -4.923631 -0.497489 -0.699937 54 8 0 -3.543023 -2.170815 0.737890 55 1 0 -4.499031 -1.989177 0.787373 56 8 0 -1.273597 -2.051316 -2.043320 57 1 0 -0.456762 -1.524386 -2.091556 58 6 0 -1.389128 1.639070 0.401208 59 8 0 -1.865606 2.606015 -0.392683 60 8 0 -0.575550 1.832513 1.281908 61 6 0 -1.344358 3.930608 -0.156077 62 1 0 -1.860739 4.570465 -0.871968 63 1 0 -1.551848 4.241708 0.870781 64 1 0 -0.265288 3.947774 -0.329316 65 6 0 -7.296829 -0.076692 -0.866993 66 6 0 -6.735089 1.352686 1.001526 67 6 0 -5.682270 2.163358 0.198140 68 6 0 -5.699639 1.779081 -1.288556 69 6 0 -5.887888 0.267006 -1.442980 70 1 0 -8.016363 -0.021839 -1.690571 71 1 0 -4.685278 1.958150 0.614321 72 1 0 -6.592122 2.245629 -1.723736 73 1 0 -5.831369 -0.020782 -2.500953 74 1 0 -6.269873 0.497186 1.499113 75 8 0 -7.747599 0.850148 0.096251 76 8 0 -7.360150 2.115726 1.961562 77 1 0 -7.423970 3.019334 1.602577 78 8 0 -5.984285 3.549186 0.333489 79 1 0 -5.475812 4.006421 -0.356757 80 8 0 -4.603035 2.337916 -1.986089 81 1 0 -3.783605 1.927110 -1.642776 82 6 0 -7.291611 -1.513156 -0.329636 83 8 0 -7.506829 -2.385302 -1.333199 84 8 0 -7.103723 -1.836633 0.823170 85 1 0 1.128224 1.422787 2.266120 86 6 0 -7.470548 -3.777905 -0.965638 87 1 0 -6.485449 -4.041792 -0.569541 88 1 0 -8.228929 -3.990461 -0.207641 89 1 0 -7.676001 -4.327458 -1.884970 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1301555 0.0239402 0.0223661 Leave Link 202 at Thu Mar 27 13:24:13 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7833.6043858356 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 13:24:13 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= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 750 750 750 750 750 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 13:24:18 2014, MaxMem= 1048576000 cpu: 43.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 13:24:19 2014, MaxMem= 1048576000 cpu: 2.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.002468 -0.000270 0.006385 Rot= 0.999999 -0.000918 0.000617 -0.000071 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= -2856.86181409452 Leave Link 401 at Thu Mar 27 13:24:30 2014, MaxMem= 1048576000 cpu: 92.5 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 670000000 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= -2856.94710325430 DIIS: error= 2.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94710325430 IErMin= 1 ErrMin= 2.38D-03 ErrMax= 2.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-03 BMatP= 9.28D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.400 Goal= None Shift= 0.000 GapD= 1.400 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.05D-04 MaxDP=2.63D-02 OVMax= 2.00D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.05D-04 CP: 1.00D+00 E= -2856.96481184394 Delta-E= -0.017708589643 Rises=F Damp=F DIIS: error= 5.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96481184394 IErMin= 2 ErrMin= 5.56D-04 ErrMax= 5.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 9.28D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.56D-03 Coeff-Com: -0.600D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.597D-01 0.106D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=3.55D-05 MaxDP=3.92D-03 DE=-1.77D-02 OVMax= 4.90D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.27D-05 CP: 1.00D+00 1.07D+00 E= -2856.96489365294 Delta-E= -0.000081808999 Rises=F Damp=F DIIS: error= 6.71D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96489365294 IErMin= 2 ErrMin= 5.56D-04 ErrMax= 6.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 1.98D-04 IDIUse=3 WtCom= 2.79D-01 WtEn= 7.21D-01 Coeff-Com: -0.474D-01 0.607D+00 0.441D+00 Coeff-En: 0.000D+00 0.354D+00 0.646D+00 Coeff: -0.132D-01 0.424D+00 0.589D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=4.41D-03 DE=-8.18D-05 OVMax= 4.05D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.56D-05 CP: 1.00D+00 1.09D+00 3.13D-01 E= -2856.96499298977 Delta-E= -0.000099336827 Rises=F Damp=F DIIS: error= 4.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96499298977 IErMin= 4 ErrMin= 4.22D-04 ErrMax= 4.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-04 BMatP= 1.98D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.22D-03 Coeff-Com: -0.157D-01 0.171D+00 0.407D+00 0.438D+00 Coeff-En: 0.000D+00 0.000D+00 0.370D+00 0.630D+00 Coeff: -0.157D-01 0.171D+00 0.406D+00 0.439D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=1.85D-03 DE=-9.93D-05 OVMax= 3.13D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.60D-06 CP: 1.00D+00 1.09D+00 5.71D-01 5.30D-01 E= -2856.96509501749 Delta-E= -0.000102027716 Rises=F Damp=F DIIS: error= 7.54D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96509501749 IErMin= 5 ErrMin= 7.54D-05 ErrMax= 7.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-06 BMatP= 1.38D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.609D-02 0.584D-01 0.231D+00 0.292D+00 0.425D+00 Coeff: -0.609D-02 0.584D-01 0.231D+00 0.292D+00 0.425D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=4.53D-04 DE=-1.02D-04 OVMax= 5.21D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96544587684 Delta-E= -0.000350859355 Rises=F Damp=F DIIS: error= 5.73D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96544587684 IErMin= 1 ErrMin= 5.73D-05 ErrMax= 5.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-06 BMatP= 7.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=4.53D-04 DE=-3.51D-04 OVMax= 2.76D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -2856.96545240969 Delta-E= -0.000006532851 Rises=F Damp=F DIIS: error= 3.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96545240969 IErMin= 2 ErrMin= 3.23D-05 ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-07 BMatP= 7.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D+00 0.889D+00 Coeff: 0.111D+00 0.889D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=4.82D-04 DE=-6.53D-06 OVMax= 5.54D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.19D-06 CP: 1.00D+00 1.01D+00 E= -2856.96545118055 Delta-E= 0.000001229146 Rises=F Damp=F DIIS: error= 6.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96545240969 IErMin= 2 ErrMin= 3.23D-05 ErrMax= 6.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 7.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-02 0.647D+00 0.359D+00 Coeff: -0.632D-02 0.647D+00 0.359D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=3.34D-04 DE= 1.23D-06 OVMax= 4.16D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.85D-07 CP: 1.00D+00 1.01D+00 3.69D-01 E= -2856.96545294680 Delta-E= -0.000001766255 Rises=F Damp=F DIIS: error= 5.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96545294680 IErMin= 4 ErrMin= 5.68D-06 ErrMax= 5.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 7.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-02 0.372D+00 0.217D+00 0.417D+00 Coeff: -0.585D-02 0.372D+00 0.217D+00 0.417D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=3.21D-05 DE=-1.77D-06 OVMax= 4.82D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.01D+00 3.81D-01 6.46D-01 E= -2856.96545296657 Delta-E= -0.000000019769 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96545296657 IErMin= 5 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 2.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-02 0.113D+00 0.685D-01 0.205D+00 0.616D+00 Coeff: -0.217D-02 0.113D+00 0.685D-01 0.205D+00 0.616D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=4.68D-08 MaxDP=6.05D-06 DE=-1.98D-08 OVMax= 7.31D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.18D-08 CP: 1.00D+00 1.01D+00 3.81D-01 6.50D-01 8.26D-01 E= -2856.96545296711 Delta-E= -0.000000000542 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96545296711 IErMin= 6 ErrMin= 2.13D-07 ErrMax= 2.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-11 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-03 0.103D-01 0.680D-02 0.438D-01 0.267D+00 0.673D+00 Coeff: -0.335D-03 0.103D-01 0.680D-02 0.438D-01 0.267D+00 0.673D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=9.78D-07 DE=-5.42D-10 OVMax= 1.48D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 1.01D+00 3.81D-01 6.63D-01 8.66D-01 CP: 8.06D-01 E= -2856.96545296718 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 9.71D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96545296718 IErMin= 7 ErrMin= 9.71D-08 ErrMax= 9.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 8.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-04-0.489D-02-0.264D-02 0.589D-02 0.976D-01 0.401D+00 Coeff-Com: 0.503D+00 Coeff: 0.124D-04-0.489D-02-0.264D-02 0.589D-02 0.976D-01 0.401D+00 Coeff: 0.503D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=6.15D-09 MaxDP=6.14D-07 DE=-7.09D-11 OVMax= 7.83D-07 SCF Done: E(RB3LYP) = -2856.96545297 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0087 KE= 2.832437262381D+03 PE=-2.235896837095D+04 EE= 8.835961269769D+03 Leave Link 502 at Thu Mar 27 13:30:55 2014, MaxMem= 1048576000 cpu: 3063.9 (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 Thu Mar 27 13:30:55 2014, MaxMem= 1048576000 cpu: 6.2 (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 Thu Mar 27 13:30:55 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 Thu Mar 27 13:32:54 2014, MaxMem= 1048576000 cpu: 944.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.57790476D-01 1.40932735D-01-1.37058699D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000518667 -0.001349410 0.003456767 2 6 0.002110255 -0.000612479 0.001418885 3 6 -0.000341045 0.000299900 0.000010408 4 6 0.000070433 0.000520767 -0.000510931 5 6 -0.000561847 -0.000256745 -0.000762112 6 1 -0.000418080 -0.000412649 -0.000038780 7 1 0.000430189 -0.000122146 0.000261471 8 1 0.000265086 -0.000004298 0.000534518 9 1 -0.000410593 -0.000119339 -0.000631149 10 8 -0.002564595 0.001724935 -0.000383030 11 8 -0.001390139 -0.000359756 0.000662726 12 8 0.000174531 0.000049387 -0.000240795 13 1 -0.000007875 -0.000168353 0.000250318 14 8 0.000024556 -0.000117971 -0.000014236 15 1 -0.000054192 -0.000047710 0.000104250 16 6 0.000241251 -0.000761941 -0.003173795 17 8 0.000477051 0.000153144 0.000338730 18 8 -0.001119218 0.000592053 0.000159061 19 6 -0.000234491 -0.000254934 -0.000225240 20 1 0.000513037 0.000150148 -0.000614935 21 1 -0.000326943 0.000267011 0.000084749 22 1 0.000554070 0.000002811 0.000425218 23 6 0.000053729 -0.000136314 0.001362201 24 6 -0.001588729 0.000002041 -0.001022600 25 6 -0.000058267 -0.000402497 -0.001295904 26 6 0.000788336 -0.000307609 0.000689428 27 6 0.000621506 0.000198401 -0.001303505 28 1 0.000445555 0.000177010 -0.000407688 29 1 -0.000100680 0.000264169 0.000381171 30 1 -0.000522737 0.000237306 -0.000395634 31 1 -0.000474573 0.000370406 -0.000124669 32 1 -0.000202833 -0.000417419 0.000272175 33 8 0.000289854 0.000666479 0.000443218 34 8 0.000382971 -0.000451071 0.000264684 35 8 0.000491997 -0.000523217 0.000200154 36 1 -0.000444485 0.000268043 -0.000117851 37 8 0.000286911 -0.000469820 -0.000459847 38 1 0.000020482 0.000878466 0.000975524 39 6 0.001377165 0.001107738 0.000097261 40 8 -0.000697090 -0.000244073 -0.000032447 41 8 -0.000488779 -0.000655541 -0.000609420 42 6 -0.000964866 0.000457861 -0.000073492 43 6 0.000464193 0.000175951 -0.000899856 44 6 0.000092252 -0.000342698 -0.000430549 45 6 0.000563587 -0.000358592 0.000383134 46 6 0.000738988 -0.000813037 -0.000106067 47 1 0.000404351 0.000075702 -0.000395604 48 1 0.000038137 0.000365593 0.000384554 49 1 0.000124869 0.000508676 -0.000223388 50 1 -0.000467842 0.000098685 -0.000442487 51 1 -0.000101950 0.000059111 0.000528381 52 8 -0.000915985 -0.000214799 0.000963949 53 8 0.000232219 0.000746364 0.000565616 54 8 -0.000157174 -0.000282638 0.000380775 55 1 0.000063545 -0.000017211 -0.000161695 56 8 0.000572747 0.000406982 0.000217062 57 1 -0.000151265 -0.000326512 -0.000093837 58 6 0.001271068 0.001064438 -0.000961465 59 8 0.000017516 -0.000616830 0.000691218 60 8 -0.000457397 -0.000316160 0.000159697 61 6 0.000030368 0.000231040 -0.000176096 62 1 0.000274861 -0.000240161 0.000479342 63 1 0.000106844 -0.000006171 -0.000405524 64 1 -0.000425947 0.000002396 0.000156690 65 6 0.001213836 0.000414043 -0.000987129 66 6 -0.000924413 -0.001088856 0.000359514 67 6 0.000158634 0.000378868 0.000088721 68 6 -0.000333677 -0.000273702 -0.000270552 69 6 -0.000878953 -0.000038499 -0.000746684 70 1 0.000244923 -0.000440998 0.000432911 71 1 -0.000406647 0.000103602 -0.000027642 72 1 0.000663369 -0.000071931 0.000203520 73 1 -0.000023045 -0.000032301 0.000551022 74 1 -0.000311653 0.000538918 -0.000225160 75 8 0.000420628 0.000261781 -0.000054520 76 8 0.000621401 -0.000166431 0.000358055 77 1 -0.000040982 0.000198057 -0.000278051 78 8 0.000547011 -0.000201171 0.000342659 79 1 -0.000434659 0.000096357 -0.000332537 80 8 0.000452624 -0.000068810 0.000222771 81 1 0.000085542 -0.000072871 -0.000090982 82 6 -0.001533909 -0.000757800 0.002202135 83 8 0.000433040 -0.000147276 -0.000793120 84 8 0.000545977 0.000574753 -0.001224062 85 1 -0.000053995 0.000181223 -0.000308571 86 6 0.000103272 0.000082445 -0.000024374 87 1 -0.000415404 -0.000059701 -0.000115675 88 1 0.000284232 0.000026578 -0.000325385 89 1 0.000099285 0.000170814 0.000474428 ------------------------------------------------------------------- Cartesian Forces: Max 0.003456767 RMS 0.000639985 Leave Link 716 at Thu Mar 27 13:32:54 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 0.003834335 RMS 0.000582418 Search for a local minimum. Step number 27 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .58242D-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 DE= -1.71D-04 DEPred=-1.80D-04 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 1.3353D+00 1.1681D+00 Trust test= 9.51D-01 RLast= 3.89D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 0 1 0 0 0 -1 0 -1 1 1 0 1 0 0 1 0 ITU= 1 0 -1 1 0 1 0 Eigenvalues --- 0.00027 0.00235 0.00334 0.00368 0.00377 Eigenvalues --- 0.00540 0.00563 0.00589 0.00639 0.00657 Eigenvalues --- 0.00764 0.00859 0.00958 0.01133 0.01196 Eigenvalues --- 0.01280 0.01295 0.01300 0.01329 0.01380 Eigenvalues --- 0.01419 0.01449 0.01474 0.01535 0.01556 Eigenvalues --- 0.01563 0.01602 0.01620 0.01671 0.01727 Eigenvalues --- 0.01880 0.01981 0.02147 0.02197 0.02228 Eigenvalues --- 0.02424 0.02598 0.02749 0.02859 0.03022 Eigenvalues --- 0.03077 0.03206 0.03280 0.03414 0.03534 Eigenvalues --- 0.03680 0.03854 0.03999 0.04106 0.04194 Eigenvalues --- 0.04309 0.04401 0.04565 0.04576 0.04606 Eigenvalues --- 0.04764 0.04793 0.04903 0.04950 0.04964 Eigenvalues --- 0.05014 0.05092 0.05143 0.05247 0.05312 Eigenvalues --- 0.05334 0.05415 0.05496 0.05585 0.05718 Eigenvalues --- 0.05811 0.05912 0.05944 0.06020 0.06178 Eigenvalues --- 0.06357 0.06463 0.06585 0.06746 0.06848 Eigenvalues --- 0.06915 0.06973 0.06975 0.07098 0.07139 Eigenvalues --- 0.07272 0.07502 0.07589 0.07707 0.07835 Eigenvalues --- 0.08030 0.08459 0.08838 0.09374 0.09398 Eigenvalues --- 0.09658 0.09779 0.10246 0.10251 0.10261 Eigenvalues --- 0.10648 0.10681 0.10728 0.10767 0.10917 Eigenvalues --- 0.11433 0.11963 0.12423 0.12534 0.13115 Eigenvalues --- 0.14401 0.15547 0.15852 0.15858 0.15931 Eigenvalues --- 0.15941 0.15984 0.15992 0.15995 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16001 0.16005 Eigenvalues --- 0.16011 0.16025 0.16041 0.16071 0.16115 Eigenvalues --- 0.16204 0.16330 0.16520 0.16769 0.17180 Eigenvalues --- 0.17358 0.18076 0.18322 0.18882 0.19131 Eigenvalues --- 0.19454 0.19821 0.19859 0.20173 0.20239 Eigenvalues --- 0.20555 0.20723 0.20825 0.20909 0.21741 Eigenvalues --- 0.22233 0.23725 0.23893 0.24174 0.24833 Eigenvalues --- 0.24943 0.24964 0.25003 0.25022 0.25149 Eigenvalues --- 0.25179 0.25589 0.25844 0.25994 0.26393 Eigenvalues --- 0.26455 0.26841 0.27252 0.27320 0.27590 Eigenvalues --- 0.27764 0.27814 0.28072 0.28139 0.28211 Eigenvalues --- 0.28617 0.28829 0.30090 0.30351 0.30443 Eigenvalues --- 0.30469 0.30479 0.30556 0.30581 0.30614 Eigenvalues --- 0.30632 0.30712 0.30746 0.30800 0.30877 Eigenvalues --- 0.30914 0.30996 0.31052 0.31074 0.31244 Eigenvalues --- 0.31268 0.31329 0.31524 0.31658 0.31764 Eigenvalues --- 0.31771 0.31852 0.31922 0.31929 0.31935 Eigenvalues --- 0.31953 0.32148 0.32604 0.33431 0.33502 Eigenvalues --- 0.33979 0.36159 0.36983 0.37447 0.38035 Eigenvalues --- 0.38524 0.38968 0.40096 0.40488 0.40789 Eigenvalues --- 0.40971 0.41135 0.41153 0.41468 0.41635 Eigenvalues --- 0.42276 0.42414 0.42762 0.42970 0.43057 Eigenvalues --- 0.43693 0.43801 0.43818 0.44097 0.44404 Eigenvalues --- 0.44519 0.45510 0.47309 0.47961 0.50566 Eigenvalues --- 0.51164 0.52062 0.52369 0.52774 0.53199 Eigenvalues --- 0.53513 0.53614 0.53744 0.53809 0.53867 Eigenvalues --- 0.54073 0.54101 0.54198 0.54630 0.55882 Eigenvalues --- 0.57176 0.85416 0.89800 0.89992 0.90619 Eigenvalues --- 1.01738 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.02755839D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.97D-04 SmlDif= 1.00D-05 RMS Error= 0.1335063096D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.72423 0.35901 0.74428 -0.47971 -0.34782 Iteration 1 RMS(Cart)= 0.09471418 RMS(Int)= 0.00841011 Iteration 2 RMS(Cart)= 0.03911245 RMS(Int)= 0.00074480 Iteration 3 RMS(Cart)= 0.00185188 RMS(Int)= 0.00005743 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00005742 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005742 ITry= 1 IFail=0 DXMaxC= 8.20D-01 DCOld= 1.00D+10 DXMaxT= 1.17D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51739 0.00021 -0.00015 -0.00056 -0.00068 2.51670 R2 2.60780 0.00089 -0.00082 -0.00338 -0.00418 2.60362 R3 2.85386 -0.00046 0.00063 0.00541 0.00603 2.85989 R4 2.88816 -0.00013 0.00003 -0.00109 -0.00108 2.88709 R5 2.06588 -0.00062 0.00053 0.00154 0.00206 2.06794 R6 2.70877 -0.00127 0.00113 0.00421 0.00531 2.71408 R7 2.66966 -0.00068 -0.00088 -0.00425 -0.00513 2.66453 R8 2.90233 -0.00026 -0.00018 -0.00038 -0.00059 2.90173 R9 2.07061 -0.00056 0.00045 0.00054 0.00099 2.07160 R10 2.68169 -0.00020 0.00007 -0.00020 -0.00013 2.68156 R11 2.83780 -0.00048 0.00025 0.00079 0.00106 2.83886 R12 2.08792 -0.00043 0.00037 -0.00032 0.00006 2.08798 R13 2.68620 -0.00018 0.00022 0.00041 0.00062 2.68682 R14 2.05187 -0.00035 0.00034 0.00044 0.00078 2.05265 R15 2.72049 -0.00183 0.00152 0.00162 0.00314 2.72363 R16 1.83702 0.00008 -0.00007 -0.00005 -0.00012 1.83690 R17 1.83772 0.00000 0.00004 0.00016 0.00020 1.83792 R18 2.52373 0.00095 0.00015 0.00018 0.00033 2.52406 R19 2.29947 0.00007 -0.00037 -0.00011 -0.00048 2.29899 R20 2.72752 0.00033 0.00041 0.00153 0.00194 2.72946 R21 2.06770 -0.00063 0.00057 0.00096 0.00152 2.06923 R22 2.06034 -0.00038 0.00029 0.00004 0.00033 2.06067 R23 2.06444 -0.00038 0.00002 -0.00037 -0.00035 2.06408 R24 2.90390 -0.00092 0.00097 -0.00096 0.00001 2.90391 R25 2.08080 -0.00047 0.00030 0.00023 0.00053 2.08133 R26 2.71005 -0.00033 0.00024 -0.00117 -0.00090 2.70915 R27 2.91090 -0.00009 0.00037 0.00017 0.00054 2.91144 R28 2.89066 0.00027 0.00009 0.00069 0.00076 2.89142 R29 2.06944 -0.00052 0.00053 0.00039 0.00092 2.07036 R30 2.70306 0.00085 -0.00098 -0.00208 -0.00303 2.70004 R31 2.66105 -0.00238 0.00198 0.00259 0.00457 2.66561 R32 2.94662 -0.00012 -0.00025 0.00089 0.00062 2.94723 R33 2.06488 -0.00044 0.00031 0.00041 0.00072 2.06560 R34 2.68819 0.00018 -0.00031 0.00040 0.00009 2.68828 R35 2.96778 -0.00070 -0.00023 -0.00556 -0.00581 2.96197 R36 2.08062 -0.00046 0.00045 0.00114 0.00159 2.08221 R37 2.65293 -0.00024 0.00024 -0.00165 -0.00141 2.65152 R38 2.06473 -0.00052 0.00044 0.00014 0.00059 2.06531 R39 2.72352 -0.00147 0.00084 -0.00035 0.00049 2.72400 R40 1.83508 0.00005 -0.00007 -0.00030 -0.00037 1.83471 R41 1.85148 -0.00005 -0.00005 0.00303 0.00299 1.85446 R42 2.51286 0.00051 -0.00020 -0.00070 -0.00090 2.51196 R43 2.29053 -0.00082 0.00020 0.00022 0.00041 2.29094 R44 1.86183 0.00017 -0.00011 0.00004 -0.00007 1.86176 R45 2.91682 -0.00022 -0.00008 0.00180 0.00167 2.91850 R46 2.07706 -0.00057 0.00040 0.00061 0.00101 2.07807 R47 2.70002 -0.00098 0.00065 0.00059 0.00124 2.70127 R48 2.87935 0.00044 -0.00045 0.00001 -0.00044 2.87891 R49 2.92318 0.00046 -0.00063 -0.00012 -0.00072 2.92246 R50 2.06720 -0.00052 0.00038 0.00082 0.00120 2.06840 R51 2.69318 -0.00076 0.00052 -0.00108 -0.00055 2.69263 R52 2.65746 -0.00052 0.00038 -0.00106 -0.00068 2.65678 R53 2.88807 0.00019 0.00000 0.00041 0.00044 2.88850 R54 2.07979 -0.00050 0.00046 0.00026 0.00072 2.08051 R55 2.67770 0.00026 -0.00013 -0.00041 -0.00054 2.67716 R56 2.95259 -0.00103 0.00051 -0.00270 -0.00222 2.95037 R57 2.07152 -0.00048 0.00050 0.00064 0.00114 2.07266 R58 2.67926 -0.00001 0.00004 -0.00105 -0.00101 2.67825 R59 2.05631 -0.00053 0.00042 0.00024 0.00066 2.05697 R60 2.71645 -0.00059 0.00010 -0.00207 -0.00197 2.71447 R61 1.84129 -0.00007 -0.00001 0.00029 0.00029 1.84157 R62 1.83916 -0.00030 0.00032 -0.00025 0.00007 1.83923 R63 2.52989 -0.00091 0.00072 0.00098 0.00170 2.53159 R64 2.29503 -0.00024 0.00009 0.00001 0.00010 2.29513 R65 2.72686 -0.00001 -0.00007 -0.00056 -0.00063 2.72623 R66 2.06021 -0.00059 0.00050 0.00058 0.00108 2.06129 R67 2.06515 -0.00040 0.00031 0.00045 0.00076 2.06590 R68 2.06551 -0.00045 0.00038 0.00042 0.00080 2.06631 R69 2.94882 -0.00091 0.00120 0.00173 0.00292 2.95174 R70 2.06924 -0.00051 0.00040 0.00072 0.00112 2.07036 R71 2.66583 0.00023 -0.00023 -0.00043 -0.00067 2.66517 R72 2.89826 0.00017 -0.00053 0.00008 -0.00045 2.89781 R73 2.93428 0.00033 -0.00059 -0.00121 -0.00179 2.93249 R74 2.06655 -0.00065 0.00054 0.00095 0.00149 2.06804 R75 2.73668 -0.00019 0.00023 -0.00114 -0.00091 2.73577 R76 2.60111 -0.00019 0.00012 0.00008 0.00021 2.60131 R77 2.90197 0.00005 -0.00042 0.00111 0.00069 2.90266 R78 2.07811 -0.00040 0.00028 0.00049 0.00076 2.07887 R79 2.69248 -0.00012 0.00003 0.00002 0.00005 2.69253 R80 2.89422 -0.00041 0.00040 -0.00073 -0.00033 2.89389 R81 2.07317 -0.00065 0.00049 0.00059 0.00108 2.07426 R82 2.67340 0.00029 -0.00009 0.00070 0.00061 2.67402 R83 2.07468 -0.00053 0.00049 0.00052 0.00101 2.07568 R84 1.84134 0.00029 -0.00026 -0.00003 -0.00029 1.84105 R85 1.83610 0.00005 0.00001 -0.00008 -0.00007 1.83603 R86 1.84970 0.00007 -0.00001 0.00000 -0.00001 1.84969 R87 2.54524 0.00045 -0.00034 -0.00033 -0.00067 2.54457 R88 2.29031 -0.00123 0.00038 0.00061 0.00099 2.29131 R89 2.72262 -0.00021 0.00009 -0.00003 0.00006 2.72269 R90 2.06746 -0.00040 0.00029 0.00038 0.00067 2.06813 R91 2.06567 -0.00043 0.00034 0.00041 0.00075 2.06642 R92 2.06092 -0.00051 0.00041 0.00050 0.00091 2.06183 A1 2.19064 -0.00041 0.00112 0.00260 0.00341 2.19404 A2 2.20915 -0.00337 0.00446 0.00937 0.01396 2.22311 A3 1.87990 0.00371 -0.00538 -0.01228 -0.01751 1.86239 A4 1.96995 -0.00047 -0.00041 -0.00468 -0.00501 1.96494 A5 1.93103 0.00094 -0.00056 0.00265 0.00178 1.93281 A6 1.86370 0.00087 0.00066 0.00545 0.00619 1.86989 A7 1.81735 0.00048 -0.00121 0.00032 -0.00077 1.81657 A8 1.93735 0.00048 0.00105 -0.00249 -0.00147 1.93588 A9 1.94634 -0.00240 0.00045 -0.00156 -0.00106 1.94528 A10 1.93610 -0.00010 -0.00031 0.00236 0.00177 1.93786 A11 1.88736 -0.00039 0.00056 -0.00111 -0.00050 1.88686 A12 1.95845 0.00041 0.00020 -0.00129 -0.00097 1.95748 A13 1.88430 0.00040 -0.00011 -0.00104 -0.00111 1.88320 A14 1.94115 -0.00036 -0.00002 0.00049 0.00061 1.94175 A15 1.85222 0.00004 -0.00030 0.00042 0.00007 1.85229 A16 1.92799 0.00014 -0.00081 -0.00349 -0.00461 1.92338 A17 1.88754 -0.00010 0.00019 0.00127 0.00151 1.88905 A18 1.92823 -0.00002 -0.00040 -0.00132 -0.00163 1.92660 A19 1.88755 -0.00059 0.00205 0.00671 0.00882 1.89638 A20 1.91028 0.00044 -0.00069 -0.00247 -0.00307 1.90721 A21 1.92174 0.00011 -0.00026 -0.00048 -0.00078 1.92096 A22 2.10394 0.00037 -0.00123 -0.00309 -0.00462 2.09932 A23 2.10786 -0.00055 0.00175 0.00445 0.00636 2.11423 A24 2.06653 0.00015 -0.00063 -0.00091 -0.00140 2.06513 A25 2.03690 -0.00037 0.00131 0.00814 0.00896 2.04586 A26 2.03680 -0.00383 0.00204 -0.00693 -0.00489 2.03190 A27 1.86338 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3.11639 D154 -1.09732 -0.00010 0.00048 0.00830 0.00877 -1.08855 D155 0.98820 0.00010 0.00071 0.00967 0.01039 0.99859 D156 -1.07450 -0.00026 0.00007 0.01085 0.01091 -1.06360 D157 1.00549 -0.00020 0.00013 0.00904 0.00915 1.01464 D158 3.09101 0.00000 0.00036 0.01041 0.01077 3.10179 D159 0.86172 0.00010 0.00053 0.00328 0.00383 0.86555 D160 2.96684 -0.00008 0.00102 0.00069 0.00168 2.96852 D161 -1.24122 0.00002 0.00055 0.00324 0.00378 -1.23744 D162 -2.55152 0.00013 -0.00642 -0.02730 -0.03373 -2.58525 D163 -0.46497 -0.00018 -0.00554 -0.02137 -0.02692 -0.49189 D164 1.62256 -0.00018 -0.00482 -0.02479 -0.02964 1.59292 D165 1.63717 0.00012 -0.00612 -0.02819 -0.03428 1.60288 D166 -2.55947 -0.00019 -0.00523 -0.02225 -0.02748 -2.58694 D167 -0.47194 -0.00019 -0.00451 -0.02567 -0.03019 -0.50213 D168 -0.48882 0.00030 -0.00695 -0.02553 -0.03248 -0.52130 D169 1.59773 -0.00001 -0.00607 -0.01959 -0.02567 1.57205 D170 -2.59793 -0.00001 -0.00534 -0.02301 -0.02839 -2.62632 D171 2.52171 -0.00026 0.01215 0.04001 0.05209 2.57379 D172 0.41709 0.00035 0.01147 0.04024 0.05178 0.46887 D173 -1.68599 0.00023 0.01127 0.04359 0.05485 -1.63114 D174 2.75642 -0.00020 0.00529 0.00863 0.01393 2.77035 D175 -1.47386 0.00010 0.00485 0.00778 0.01262 -1.46124 D176 0.67550 -0.00018 0.00544 0.00903 0.01448 0.68998 D177 3.09511 -0.00026 0.00447 0.00318 0.00761 3.10272 D178 0.00927 0.00018 -0.00359 -0.00143 -0.00499 0.00429 D179 -3.11909 0.00003 0.00077 0.00281 0.00358 -3.11551 D180 -1.02810 0.00000 0.00096 0.00328 0.00424 -1.02386 D181 1.08130 -0.00007 0.00120 0.00322 0.00442 1.08572 D182 -2.57157 -0.00016 0.00058 -0.00401 -0.00342 -2.57499 D183 1.59102 0.00040 -0.00122 -0.00349 -0.00471 1.58631 D184 -0.50451 0.00001 0.00022 -0.00381 -0.00358 -0.50810 D185 1.67703 -0.00032 0.00117 -0.00428 -0.00311 1.67392 D186 -0.44357 0.00025 -0.00063 -0.00376 -0.00439 -0.44796 D187 -2.53910 -0.00014 0.00081 -0.00408 -0.00327 -2.54237 D188 -0.52179 -0.00034 0.00155 -0.00310 -0.00155 -0.52333 D189 -2.64238 0.00023 -0.00025 -0.00258 -0.00283 -2.64521 D190 1.54527 -0.00016 0.00120 -0.00290 -0.00170 1.54356 D191 -0.67316 -0.00036 0.00123 0.00265 0.00389 -0.66927 D192 -2.72851 -0.00043 0.00197 0.00338 0.00535 -2.72316 D193 1.49998 -0.00026 0.00071 0.00553 0.00624 1.50622 D194 -1.45438 0.00042 -0.00305 0.00161 -0.00145 -1.45583 D195 1.66992 -0.00029 0.00046 -0.00102 -0.00057 1.66935 D196 0.59009 0.00037 -0.00319 0.00244 -0.00075 0.58935 D197 -2.56879 -0.00034 0.00032 -0.00019 0.00013 -2.56866 D198 2.61846 0.00039 -0.00282 0.00110 -0.00172 2.61675 D199 -0.54042 -0.00032 0.00069 -0.00154 -0.00084 -0.54126 D200 1.70979 0.00002 0.00128 -0.00669 -0.00540 1.70439 D201 -0.39151 0.00007 0.00130 -0.00671 -0.00541 -0.39692 D202 -2.47260 0.00008 0.00095 -0.00687 -0.00592 -2.47853 D203 -0.36822 0.00013 0.00145 -0.00640 -0.00496 -0.37318 D204 -2.46953 0.00018 0.00147 -0.00643 -0.00496 -2.47449 D205 1.73257 0.00019 0.00111 -0.00659 -0.00548 1.72709 D206 -2.46304 -0.00023 0.00200 -0.00774 -0.00574 -2.46878 D207 1.71884 -0.00019 0.00202 -0.00777 -0.00575 1.71309 D208 -0.36225 -0.00017 0.00166 -0.00793 -0.00626 -0.36851 D209 1.12094 -0.00004 -0.00127 0.00286 0.00158 1.12252 D210 -0.98640 -0.00004 -0.00121 0.00291 0.00170 -0.98470 D211 -3.02323 -0.00028 -0.00066 0.00376 0.00310 -3.02013 D212 0.58456 0.00013 -0.00185 0.00538 0.00353 0.58809 D213 2.72271 -0.00006 -0.00133 0.00507 0.00374 2.72645 D214 -1.52304 0.00011 -0.00218 0.00482 0.00265 -1.52039 D215 -0.69405 0.00009 -0.00177 0.00493 0.00315 -0.69090 D216 1.31219 0.00015 -0.00294 0.00588 0.00295 1.31514 D217 -2.96773 0.00021 -0.00291 0.00612 0.00321 -2.96451 D218 1.40197 0.00001 -0.00173 0.00462 0.00289 1.40486 D219 -2.87498 0.00007 -0.00289 0.00557 0.00269 -2.87230 D220 -0.87171 0.00013 -0.00286 0.00581 0.00295 -0.86876 D221 -2.78356 0.00002 -0.00166 0.00575 0.00409 -2.77946 D222 -0.77732 0.00008 -0.00282 0.00671 0.00389 -0.77343 D223 1.22595 0.00014 -0.00279 0.00694 0.00416 1.23011 D224 -2.87907 0.00029 -0.00888 -0.01773 -0.02661 -2.90568 D225 -0.75872 0.00032 -0.00929 -0.01794 -0.02724 -0.78595 D226 1.33390 0.00033 -0.00927 -0.01716 -0.02643 1.30747 D227 -0.93907 -0.00035 0.00124 0.00057 0.00180 -0.93726 D228 1.11783 -0.00014 0.00116 -0.00034 0.00082 1.11865 D229 -3.07337 0.00000 0.00027 -0.00066 -0.00040 -3.07377 D230 -2.94987 -0.00026 0.00183 -0.00035 0.00148 -2.94839 D231 -0.89298 -0.00005 0.00175 -0.00125 0.00050 -0.89248 D232 1.19901 0.00009 0.00086 -0.00158 -0.00071 1.19829 D233 1.29571 -0.00040 0.00208 -0.00118 0.00091 1.29661 D234 -2.93058 -0.00019 0.00200 -0.00208 -0.00008 -2.93066 D235 -0.83860 -0.00004 0.00112 -0.00241 -0.00129 -0.83989 D236 1.15264 0.00002 -0.00309 -0.00065 -0.00374 1.14890 D237 -1.06956 0.00018 -0.00417 0.00053 -0.00364 -1.07320 D238 -3.11463 -0.00001 -0.00324 -0.00037 -0.00361 -3.11824 D239 3.09881 -0.00030 0.00107 0.00131 0.00237 3.10118 D240 -0.02583 0.00040 -0.00239 0.00388 0.00150 -0.02433 D241 -1.06754 0.00003 -0.00024 0.00290 0.00266 -1.06488 D242 1.03762 0.00006 -0.00038 0.00326 0.00289 1.04050 D243 3.12805 -0.00001 -0.00017 0.00300 0.00284 3.13089 Item Value Threshold Converged? Maximum Force 0.003834 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.819627 0.001800 NO RMS Displacement 0.118922 0.001200 NO Predicted change in Energy=-3.255808D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 13:32:55 2014, MaxMem= 1048576000 cpu: 7.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.023830 -0.517886 -0.195984 2 6 0 5.417452 0.736390 1.075850 3 6 0 5.695082 1.886464 0.109224 4 6 0 5.911078 1.365862 -1.319123 5 6 0 6.852199 0.194986 -1.307739 6 1 0 6.617358 2.385311 0.429078 7 1 0 4.935783 1.031522 -1.716424 8 1 0 7.309127 -0.108074 -2.245417 9 1 0 5.392031 1.062089 2.120257 10 8 0 6.480226 -0.228868 1.036588 11 8 0 4.186045 0.163406 0.697101 12 8 0 4.678183 2.875418 0.148000 13 1 0 3.826856 2.407344 0.115957 14 8 0 6.448120 2.391679 -2.144239 15 1 0 5.852431 3.153568 -2.041277 16 6 0 7.733710 -1.847263 -0.057506 17 8 0 9.067603 -1.899286 -0.102842 18 8 0 7.097371 -2.874926 0.080445 19 6 0 9.829338 -0.678937 0.026393 20 1 0 9.540553 -0.148702 0.939877 21 1 0 10.867705 -1.004619 0.095857 22 1 0 9.685948 -0.035221 -0.844305 23 6 0 2.465879 -0.551596 2.268404 24 6 0 1.430309 -0.716375 0.068780 25 6 0 1.986074 -2.138479 -0.030599 26 6 0 3.430261 -2.177264 0.556938 27 6 0 3.727400 -0.951309 1.487262 28 1 0 2.267677 -1.334556 3.017240 29 1 0 2.057999 -2.450100 -1.075835 30 1 0 3.476031 -3.074749 1.194521 31 1 0 4.506117 -1.218867 2.205927 32 1 0 2.115210 -0.015350 -0.420895 33 8 0 1.291811 -0.411345 1.457750 34 8 0 0.190955 -0.481887 -0.562695 35 8 0 1.116277 -3.071355 0.599414 36 1 0 0.976779 -2.779670 1.514882 37 8 0 4.322996 -2.261957 -0.522235 38 1 0 5.197852 -2.596623 -0.229572 39 6 0 2.688453 0.756134 3.051959 40 8 0 1.798200 1.721685 2.846724 41 8 0 3.635749 0.877545 3.798682 42 6 0 -2.035557 0.292749 0.062513 43 6 0 -3.685508 -0.769358 -1.310350 44 6 0 -3.165266 -2.069228 -0.653580 45 6 0 -1.638268 -2.095070 -0.716938 46 6 0 -1.039114 -0.887176 0.070187 47 1 0 -2.717499 0.136896 0.911001 48 1 0 -3.559137 -2.915481 -1.237392 49 1 0 -1.264731 -3.019222 -0.259344 50 1 0 -0.848219 -1.169282 1.104019 51 1 0 -3.783975 -0.888065 -2.393982 52 8 0 -2.785405 0.324110 -1.154067 53 8 0 -4.933988 -0.509753 -0.718331 54 8 0 -3.538412 -2.170817 0.709306 55 1 0 -4.495356 -1.995375 0.765555 56 8 0 -1.291845 -2.046365 -2.090354 57 1 0 -0.452227 -1.556332 -2.137102 58 6 0 -1.380253 1.648999 0.290724 59 8 0 -1.854129 2.596860 -0.528839 60 8 0 -0.552323 1.861681 1.153502 61 6 0 -1.316344 3.921920 -0.338410 62 1 0 -1.835914 4.545633 -1.066999 63 1 0 -1.506668 4.265532 0.681814 64 1 0 -0.239225 3.922457 -0.526657 65 6 0 -7.306996 -0.073114 -0.832114 66 6 0 -6.686503 1.366670 1.008892 67 6 0 -5.653018 2.166436 0.172003 68 6 0 -5.708638 1.767392 -1.310236 69 6 0 -5.908461 0.255137 -1.445449 70 1 0 -8.045457 -0.016525 -1.639447 71 1 0 -4.646094 1.962702 0.565444 72 1 0 -6.609524 2.234388 -1.728745 73 1 0 -5.879567 -0.043035 -2.502213 74 1 0 -6.211660 0.511177 1.499076 75 8 0 -7.725760 0.863464 0.135633 76 8 0 -7.281379 2.137455 1.981988 77 1 0 -7.354349 3.038868 1.619661 78 8 0 -5.949750 3.554016 0.301238 79 1 0 -5.438630 4.006082 -0.390407 80 8 0 -4.625601 2.314025 -2.038611 81 1 0 -3.800828 1.903944 -1.707458 82 6 0 -7.305588 -1.504528 -0.282089 83 8 0 -7.555275 -2.384384 -1.270346 84 8 0 -7.094134 -1.819713 0.869484 85 1 0 1.086807 1.417994 2.236554 86 6 0 -7.529277 -3.773680 -0.889510 87 1 0 -6.539195 -4.045782 -0.510799 88 1 0 -8.275112 -3.969050 -0.114070 89 1 0 -7.760396 -4.329349 -1.799596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1298506 0.0239015 0.0223198 Leave Link 202 at Thu Mar 27 13:32:55 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7828.5876652726 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 13:32:55 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= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 750 750 750 750 750 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 13:33:00 2014, MaxMem= 1048576000 cpu: 43.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 13:33:01 2014, MaxMem= 1048576000 cpu: 2.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.004280 0.000261 0.015269 Rot= 0.999998 -0.001256 0.001442 -0.000164 Ang= -0.22 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= -2856.86196197282 Leave Link 401 at Thu Mar 27 13:33:12 2014, MaxMem= 1048576000 cpu: 92.0 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 670000000 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= -2856.89188138242 DIIS: error= 6.23D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.89188138242 IErMin= 1 ErrMin= 6.23D-03 ErrMax= 6.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-02 BMatP= 3.74D-02 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.23D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.404 Goal= None Shift= 0.000 GapD= 1.404 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.09D-04 MaxDP=6.08D-02 OVMax= 5.34D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.09D-04 CP: 9.99D-01 E= -2856.96403513284 Delta-E= -0.072153750427 Rises=F Damp=F DIIS: error= 1.15D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96403513284 IErMin= 2 ErrMin= 1.15D-03 ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-03 BMatP= 3.74D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 Coeff-Com: -0.404D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.400D-01 0.104D+01 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=7.77D-05 MaxDP=1.27D-02 DE=-7.22D-02 OVMax= 1.18D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 7.38D-05 CP: 9.99D-01 1.06D+00 E= -2856.96401842863 Delta-E= 0.000016704216 Rises=F Damp=F DIIS: error= 1.76D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96403513284 IErMin= 2 ErrMin= 1.15D-03 ErrMax= 1.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-03 BMatP= 1.13D-03 IDIUse=3 WtCom= 1.93D-01 WtEn= 8.07D-01 Coeff-Com: -0.497D-01 0.619D+00 0.430D+00 Coeff-En: 0.000D+00 0.504D+00 0.496D+00 Coeff: -0.957D-02 0.526D+00 0.483D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=5.17D-05 MaxDP=1.09D-02 DE= 1.67D-05 OVMax= 9.15D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.54D-05 CP: 9.99D-01 1.08D+00 4.01D-01 E= -2856.96527149128 Delta-E= -0.001253062654 Rises=F Damp=F DIIS: error= 6.37D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96527149128 IErMin= 4 ErrMin= 6.37D-04 ErrMax= 6.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-04 BMatP= 1.13D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.37D-03 Coeff-Com: -0.143D-01 0.138D+00 0.284D+00 0.592D+00 Coeff-En: 0.000D+00 0.000D+00 0.107D+00 0.893D+00 Coeff: -0.142D-01 0.137D+00 0.283D+00 0.594D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=2.94D-03 DE=-1.25D-03 OVMax= 2.81D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.92D-06 CP: 9.99D-01 1.08D+00 5.50D-01 7.06D-01 E= -2856.96543864573 Delta-E= -0.000167154447 Rises=F Damp=F DIIS: error= 7.89D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96543864573 IErMin= 5 ErrMin= 7.89D-05 ErrMax= 7.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 2.35D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-02 0.434D-01 0.145D+00 0.365D+00 0.452D+00 Coeff: -0.547D-02 0.434D-01 0.145D+00 0.365D+00 0.452D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=5.65D-04 DE=-1.67D-04 OVMax= 7.02D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96582606522 Delta-E= -0.000387419497 Rises=F Damp=F DIIS: error= 5.85D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96582606522 IErMin= 1 ErrMin= 5.85D-05 ErrMax= 5.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-06 BMatP= 8.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=5.65D-04 DE=-3.87D-04 OVMax= 5.72D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.26D-05 CP: 1.00D+00 E= -2856.96582905996 Delta-E= -0.000002994740 Rises=F Damp=F DIIS: error= 5.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96582905996 IErMin= 2 ErrMin= 5.64D-05 ErrMax= 5.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-06 BMatP= 8.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D+00 0.558D+00 Coeff: 0.442D+00 0.558D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=6.01D-04 DE=-2.99D-06 OVMax= 7.21D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.14D-06 CP: 1.00D+00 9.81D-01 E= -2856.96583055751 Delta-E= -0.000001497541 Rises=F Damp=F DIIS: error= 4.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96583055751 IErMin= 3 ErrMin= 4.60D-05 ErrMax= 4.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-06 BMatP= 6.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-03 0.451D+00 0.549D+00 Coeff: -0.170D-03 0.451D+00 0.549D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=2.78D-04 DE=-1.50D-06 OVMax= 3.55D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.86D-07 CP: 1.00D+00 1.00D+00 5.51D-01 E= -2856.96583364215 Delta-E= -0.000003084644 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96583364215 IErMin= 4 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-08 BMatP= 4.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-02 0.260D+00 0.326D+00 0.420D+00 Coeff: -0.534D-02 0.260D+00 0.326D+00 0.420D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=4.72D-05 DE=-3.08D-06 OVMax= 5.20D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.00D+00 5.58D-01 5.98D-01 E= -2856.96583368132 Delta-E= -0.000000039172 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96583368132 IErMin= 5 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 5.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-02 0.996D-01 0.127D+00 0.221D+00 0.556D+00 Coeff: -0.279D-02 0.996D-01 0.127D+00 0.221D+00 0.556D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=6.59D-08 MaxDP=8.39D-06 DE=-3.92D-08 OVMax= 1.23D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.62D-08 CP: 1.00D+00 1.00D+00 5.59D-01 6.08D-01 7.84D-01 E= -2856.96583368320 Delta-E= -0.000000001879 Rises=F Damp=F DIIS: error= 5.20D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96583368320 IErMin= 6 ErrMin= 5.20D-07 ErrMax= 5.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-10 BMatP= 2.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.302D-01 0.390D-01 0.829D-01 0.332D+00 0.517D+00 Coeff: -0.108D-02 0.302D-01 0.390D-01 0.829D-01 0.332D+00 0.517D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=3.76D-06 DE=-1.88D-09 OVMax= 4.29D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.20D-08 CP: 1.00D+00 1.00D+00 5.59D-01 6.13D-01 8.31D-01 CP: 7.92D-01 E= -2856.96583368351 Delta-E= -0.000000000311 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96583368351 IErMin= 7 ErrMin= 2.39D-07 ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-11 BMatP= 3.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-04-0.349D-02-0.417D-02 0.756D-03 0.786D-01 0.327D+00 Coeff-Com: 0.601D+00 Coeff: -0.389D-04-0.349D-02-0.417D-02 0.756D-03 0.786D-01 0.327D+00 Coeff: 0.601D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.35D-06 DE=-3.11D-10 OVMax= 1.42D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.57D-09 CP: 1.00D+00 1.00D+00 5.59D-01 6.20D-01 8.52D-01 CP: 8.40D-01 6.93D-01 E= -2856.96583368352 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 4.65D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96583368352 IErMin= 8 ErrMin= 4.65D-08 ErrMax= 4.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-12 BMatP= 7.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.833D-04-0.469D-02-0.590D-02-0.773D-02 0.921D-02 0.121D+00 Coeff-Com: 0.312D+00 0.576D+00 Coeff: 0.833D-04-0.469D-02-0.590D-02-0.773D-02 0.921D-02 0.121D+00 Coeff: 0.312D+00 0.576D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.00D-09 MaxDP=2.85D-07 DE=-1.27D-11 OVMax= 4.57D-07 SCF Done: E(RB3LYP) = -2856.96583368 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0087 KE= 2.832406842844D+03 PE=-2.234904232994D+04 EE= 8.831081988144D+03 Leave Link 502 at Thu Mar 27 13:39:43 2014, MaxMem= 1048576000 cpu: 3112.9 (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 Thu Mar 27 13:39:44 2014, MaxMem= 1048576000 cpu: 4.4 (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 Thu Mar 27 13:39:44 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 Thu Mar 27 13:40:39 2014, MaxMem= 1048576000 cpu: 444.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.77129580D-01 7.86276950D-02-1.51465899D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002029263 -0.005430401 0.008495279 2 6 0.004099476 -0.001538923 0.002561820 3 6 -0.000738338 0.000670145 0.000057154 4 6 0.000600844 0.001296726 -0.000736413 5 6 -0.001036562 0.000254656 -0.002129466 6 1 -0.000650942 -0.000620504 -0.000222100 7 1 0.000556376 -0.000404054 0.000316102 8 1 0.000243739 -0.000250881 0.000893566 9 1 -0.000544658 -0.000272777 -0.001150774 10 8 -0.005427667 0.004227467 -0.000545310 11 8 -0.002359945 -0.000635288 0.000485358 12 8 0.000349629 0.000149040 -0.000451898 13 1 -0.000039842 -0.000293303 0.000374166 14 8 -0.000002291 -0.000269721 0.000010731 15 1 -0.000137039 -0.000126031 0.000191670 16 6 -0.001259412 -0.001382581 -0.007490422 17 8 0.001225068 0.001683580 0.001128349 18 8 -0.001876770 0.001244745 0.000380655 19 6 -0.000351629 -0.000724026 -0.000277556 20 1 0.000917456 0.000154359 -0.001182793 21 1 -0.000175872 0.000631066 -0.000151771 22 1 0.001034059 0.000121848 0.000628820 23 6 0.000135113 -0.000251498 0.002274009 24 6 -0.002277771 -0.000100772 -0.001879163 25 6 0.000501252 -0.000678975 -0.002206824 26 6 0.000878871 -0.000365463 0.001627091 27 6 0.000946942 0.000686230 -0.002070736 28 1 0.000670700 0.000303368 -0.000604915 29 1 -0.000358775 0.000428097 0.000531439 30 1 -0.000704027 0.000316833 -0.000655712 31 1 -0.000742027 0.000463379 -0.000027056 32 1 -0.000192770 -0.000517290 0.000542178 33 8 0.000648122 0.001155659 0.000920949 34 8 0.000754221 -0.000825813 0.000652006 35 8 0.001051831 -0.000780882 0.000344585 36 1 -0.000729903 0.000512343 -0.000043594 37 8 0.001558567 -0.001503500 -0.000697592 38 1 -0.000992087 0.002073897 0.001121012 39 6 0.002456300 0.001202988 0.000249777 40 8 -0.001480104 -0.000037878 -0.000095272 41 8 -0.000989729 -0.000981269 -0.000924624 42 6 -0.001858064 0.000856679 0.000489394 43 6 0.000637934 0.000121429 -0.001650728 44 6 0.000333598 -0.000468954 -0.000593630 45 6 0.000903137 -0.000898324 0.000769584 46 6 0.001021704 -0.001326152 -0.000285102 47 1 0.000248560 0.000025028 -0.000745598 48 1 0.000230826 0.000543984 0.000408712 49 1 -0.000272502 0.000817269 -0.000223940 50 1 -0.000591787 0.000250269 -0.000769947 51 1 -0.000106243 0.000138886 0.000862076 52 8 -0.000650850 -0.000370357 0.001544973 53 8 0.000295653 0.000795160 0.000971098 54 8 -0.000071609 -0.000378742 0.000576196 55 1 0.000329968 0.000124347 -0.000056740 56 8 0.000552857 0.000431348 -0.000105358 57 1 -0.000368534 -0.000299735 -0.000034107 58 6 0.002623826 0.001368438 -0.002063860 59 8 -0.000116919 -0.001040457 0.001328230 60 8 -0.000895129 -0.000294970 0.000689302 61 6 0.000046023 0.000468466 -0.000258506 62 1 0.000456123 -0.000372500 0.000780675 63 1 0.000157609 -0.000047800 -0.000671395 64 1 -0.000677186 0.000004342 0.000233878 65 6 0.001354783 0.000467978 -0.001667924 66 6 -0.000930573 -0.001741724 0.001028629 67 6 0.000102647 0.000486699 -0.000029699 68 6 -0.000257322 0.000138859 -0.000417753 69 6 -0.001705042 -0.000406783 -0.000847653 70 1 0.000454004 -0.000523113 0.000711117 71 1 -0.000605721 0.000218147 -0.000111552 72 1 0.001042164 -0.000161250 0.000402083 73 1 -0.000024655 0.000081631 0.000803629 74 1 -0.000453385 0.000973651 -0.000465045 75 8 0.000208800 0.000641445 -0.000126895 76 8 0.000671494 -0.000144684 0.000355384 77 1 0.000000467 0.000257758 -0.000285015 78 8 0.000825503 -0.000305091 0.000379765 79 1 -0.000613058 0.000096726 -0.000445589 80 8 0.000168772 -0.000140970 0.000295629 81 1 0.000119143 -0.000088688 -0.000256365 82 6 -0.001017321 -0.001303091 0.002874641 83 8 0.000248848 -0.000058878 -0.001187034 84 8 0.000501770 0.000901100 -0.001819509 85 1 -0.000070863 0.000290221 -0.000677554 86 6 0.000184675 0.000036968 -0.000048204 87 1 -0.000683546 -0.000096830 -0.000172990 88 1 0.000480393 0.000053997 -0.000500008 89 1 0.000179361 0.000293670 0.000769981 ------------------------------------------------------------------- Cartesian Forces: Max 0.008495279 RMS 0.001257080 Leave Link 716 at Thu Mar 27 13:40:39 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 0.008418231 RMS 0.001025472 Search for a local minimum. Step number 28 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10255D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 28 DE= -3.81D-04 DEPred=-3.26D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-01 DXNew= 1.9645D+00 2.3452D+00 Trust test= 1.17D+00 RLast= 7.82D-01 DXMaxT set to 1.96D+00 ITU= 1 1 1 1 1 0 1 0 0 0 -1 0 -1 1 1 0 1 0 0 1 ITU= 0 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00019 0.00234 0.00335 0.00367 0.00381 Eigenvalues --- 0.00544 0.00573 0.00594 0.00635 0.00659 Eigenvalues --- 0.00782 0.00857 0.00960 0.01126 0.01177 Eigenvalues --- 0.01280 0.01297 0.01301 0.01323 0.01380 Eigenvalues --- 0.01407 0.01452 0.01486 0.01534 0.01561 Eigenvalues --- 0.01569 0.01603 0.01621 0.01672 0.01726 Eigenvalues --- 0.01874 0.01997 0.02146 0.02197 0.02221 Eigenvalues --- 0.02425 0.02591 0.02733 0.02819 0.03012 Eigenvalues --- 0.03074 0.03205 0.03278 0.03412 0.03557 Eigenvalues --- 0.03676 0.03858 0.04021 0.04105 0.04167 Eigenvalues --- 0.04321 0.04398 0.04557 0.04566 0.04602 Eigenvalues --- 0.04745 0.04791 0.04907 0.04944 0.04965 Eigenvalues --- 0.05007 0.05085 0.05141 0.05246 0.05318 Eigenvalues --- 0.05354 0.05426 0.05505 0.05610 0.05717 Eigenvalues --- 0.05824 0.05914 0.05941 0.06072 0.06181 Eigenvalues --- 0.06370 0.06458 0.06584 0.06751 0.06845 Eigenvalues --- 0.06918 0.06967 0.06985 0.07096 0.07168 Eigenvalues --- 0.07271 0.07488 0.07575 0.07692 0.07843 Eigenvalues --- 0.08026 0.08419 0.08837 0.09370 0.09407 Eigenvalues --- 0.09662 0.09774 0.10237 0.10251 0.10259 Eigenvalues --- 0.10650 0.10686 0.10730 0.10802 0.10948 Eigenvalues --- 0.11430 0.11995 0.12394 0.12548 0.13109 Eigenvalues --- 0.14414 0.15538 0.15845 0.15864 0.15918 Eigenvalues --- 0.15940 0.15984 0.15994 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16009 Eigenvalues --- 0.16013 0.16024 0.16039 0.16072 0.16126 Eigenvalues --- 0.16204 0.16391 0.16508 0.16773 0.17193 Eigenvalues --- 0.17362 0.18094 0.18337 0.18923 0.19187 Eigenvalues --- 0.19458 0.19792 0.19863 0.20138 0.20227 Eigenvalues --- 0.20585 0.20783 0.20847 0.20927 0.21741 Eigenvalues --- 0.22211 0.23746 0.23933 0.24156 0.24824 Eigenvalues --- 0.24951 0.25001 0.25011 0.25021 0.25150 Eigenvalues --- 0.25303 0.25581 0.25874 0.26128 0.26376 Eigenvalues --- 0.26573 0.26837 0.27257 0.27355 0.27596 Eigenvalues --- 0.27778 0.27818 0.28087 0.28163 0.28305 Eigenvalues --- 0.28611 0.29686 0.30152 0.30349 0.30443 Eigenvalues --- 0.30465 0.30478 0.30545 0.30584 0.30617 Eigenvalues --- 0.30646 0.30727 0.30751 0.30824 0.30877 Eigenvalues --- 0.30915 0.30998 0.31051 0.31075 0.31207 Eigenvalues --- 0.31260 0.31364 0.31539 0.31658 0.31770 Eigenvalues --- 0.31819 0.31850 0.31922 0.31930 0.31938 Eigenvalues --- 0.31952 0.32115 0.32665 0.33385 0.33548 Eigenvalues --- 0.34368 0.36213 0.37296 0.37447 0.38403 Eigenvalues --- 0.38570 0.38971 0.40096 0.40596 0.40799 Eigenvalues --- 0.40993 0.41130 0.41160 0.41520 0.41902 Eigenvalues --- 0.42312 0.42549 0.42769 0.43011 0.43060 Eigenvalues --- 0.43694 0.43798 0.43829 0.44098 0.44424 Eigenvalues --- 0.44519 0.45822 0.47337 0.48400 0.50768 Eigenvalues --- 0.51116 0.52085 0.52463 0.53004 0.53285 Eigenvalues --- 0.53542 0.53598 0.53759 0.53814 0.53867 Eigenvalues --- 0.54024 0.54099 0.54148 0.54734 0.56136 Eigenvalues --- 0.60497 0.86918 0.89903 0.90024 0.90636 Eigenvalues --- 1.27153 RFO step: Lambda=-7.68504674D-04 EMin= 1.94437845D-04 Quartic linear search produced a step of 0.15753. Iteration 1 RMS(Cart)= 0.07796933 RMS(Int)= 0.00157799 Iteration 2 RMS(Cart)= 0.00442046 RMS(Int)= 0.00002101 Iteration 3 RMS(Cart)= 0.00000683 RMS(Int)= 0.00002053 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002053 ITry= 1 IFail=0 DXMaxC= 6.55D-01 DCOld= 1.00D+10 DXMaxT= 1.96D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51670 0.00138 -0.00011 0.00139 0.00130 2.51800 R2 2.60362 0.00192 -0.00066 -0.00194 -0.00260 2.60102 R3 2.85989 -0.00239 0.00095 -0.00035 0.00060 2.86049 R4 2.88709 0.00000 -0.00017 -0.00106 -0.00124 2.88585 R5 2.06794 -0.00117 0.00032 0.00058 0.00090 2.06885 R6 2.71408 -0.00267 0.00084 -0.00079 0.00003 2.71411 R7 2.66453 -0.00122 -0.00081 0.00087 0.00007 2.66460 R8 2.90173 -0.00055 -0.00009 -0.00032 -0.00042 2.90131 R9 2.07160 -0.00089 0.00016 0.00024 0.00039 2.07199 R10 2.68156 -0.00033 -0.00002 -0.00033 -0.00035 2.68121 R11 2.83886 -0.00095 0.00017 -0.00030 -0.00012 2.83874 R12 2.08798 -0.00048 0.00001 -0.00027 -0.00027 2.08772 R13 2.68682 -0.00045 0.00010 -0.00010 0.00000 2.68682 R14 2.05265 -0.00060 0.00012 -0.00006 0.00006 2.05272 R15 2.72363 -0.00293 0.00050 -0.00019 0.00030 2.72393 R16 1.83690 0.00016 -0.00002 0.00001 -0.00001 1.83689 R17 1.83792 0.00001 0.00003 0.00009 0.00013 1.83805 R18 2.52406 0.00257 0.00005 0.00202 0.00207 2.52613 R19 2.29899 -0.00003 -0.00008 0.00017 0.00009 2.29908 R20 2.72946 0.00082 0.00031 0.00067 0.00097 2.73043 R21 2.06923 -0.00116 0.00024 -0.00042 -0.00017 2.06905 R22 2.06067 -0.00037 0.00005 0.00061 0.00066 2.06133 R23 2.06408 -0.00056 -0.00006 -0.00009 -0.00015 2.06394 R24 2.90391 -0.00135 0.00000 0.00043 0.00043 2.90434 R25 2.08133 -0.00075 0.00008 -0.00046 -0.00038 2.08095 R26 2.70915 -0.00083 -0.00014 -0.00005 -0.00019 2.70896 R27 2.91144 -0.00035 0.00009 0.00043 0.00052 2.91195 R28 2.89142 0.00050 0.00012 -0.00004 0.00008 2.89150 R29 2.07036 -0.00069 0.00015 0.00007 0.00022 2.07057 R30 2.70004 0.00137 -0.00048 -0.00044 -0.00091 2.69913 R31 2.66561 -0.00347 0.00072 -0.00057 0.00015 2.66576 R32 2.94723 -0.00063 0.00010 0.00073 0.00082 2.94806 R33 2.06560 -0.00065 0.00011 0.00020 0.00032 2.06592 R34 2.68828 0.00011 0.00001 0.00045 0.00046 2.68874 R35 2.96197 -0.00129 -0.00091 -0.00283 -0.00375 2.95822 R36 2.08221 -0.00067 0.00025 0.00040 0.00065 2.08285 R37 2.65152 0.00001 -0.00022 -0.00014 -0.00036 2.65116 R38 2.06531 -0.00066 0.00009 0.00007 0.00016 2.06547 R39 2.72400 -0.00193 0.00008 -0.00110 -0.00102 2.72298 R40 1.83471 0.00021 -0.00006 0.00013 0.00007 1.83478 R41 1.85446 -0.00126 0.00047 0.00143 0.00190 1.85637 R42 2.51196 0.00134 -0.00014 -0.00039 -0.00053 2.51142 R43 2.29094 -0.00144 0.00006 -0.00009 -0.00003 2.29091 R44 1.86176 0.00038 -0.00001 -0.00005 -0.00006 1.86170 R45 2.91850 -0.00021 0.00026 0.00087 0.00112 2.91961 R46 2.07807 -0.00073 0.00016 0.00003 0.00019 2.07826 R47 2.70127 -0.00136 0.00020 -0.00094 -0.00075 2.70052 R48 2.87891 0.00077 -0.00007 0.00049 0.00042 2.87933 R49 2.92246 0.00090 -0.00011 -0.00012 -0.00022 2.92224 R50 2.06840 -0.00086 0.00019 0.00032 0.00051 2.06892 R51 2.69263 -0.00081 -0.00009 -0.00136 -0.00144 2.69119 R52 2.65678 -0.00028 -0.00011 -0.00061 -0.00072 2.65606 R53 2.88850 -0.00033 0.00007 0.00084 0.00091 2.88942 R54 2.08051 -0.00072 0.00011 -0.00019 -0.00008 2.08044 R55 2.67716 0.00045 -0.00008 0.00022 0.00013 2.67729 R56 2.95037 -0.00140 -0.00035 -0.00256 -0.00291 2.94746 R57 2.07266 -0.00088 0.00018 0.00046 0.00064 2.07329 R58 2.67825 0.00019 -0.00016 -0.00074 -0.00090 2.67735 R59 2.05697 -0.00090 0.00010 0.00021 0.00032 2.05729 R60 2.71447 0.00002 -0.00031 -0.00049 -0.00080 2.71367 R61 1.84157 -0.00031 0.00004 0.00009 0.00013 1.84170 R62 1.83923 -0.00047 0.00001 -0.00042 -0.00041 1.83882 R63 2.53159 -0.00153 0.00027 -0.00035 -0.00008 2.53151 R64 2.29513 -0.00017 0.00002 0.00014 0.00015 2.29528 R65 2.72623 0.00006 -0.00010 -0.00023 -0.00033 2.72590 R66 2.06129 -0.00095 0.00017 0.00013 0.00030 2.06158 R67 2.06590 -0.00067 0.00012 0.00019 0.00031 2.06621 R68 2.06631 -0.00071 0.00013 0.00010 0.00023 2.06654 R69 2.95174 -0.00167 0.00046 -0.00001 0.00045 2.95219 R70 2.07036 -0.00086 0.00018 0.00047 0.00064 2.07100 R71 2.66517 0.00065 -0.00010 -0.00068 -0.00078 2.66438 R72 2.89781 0.00013 -0.00007 0.00087 0.00080 2.89861 R73 2.93249 0.00055 -0.00028 0.00032 0.00004 2.93253 R74 2.06804 -0.00116 0.00023 0.00048 0.00071 2.06875 R75 2.73577 -0.00003 -0.00014 -0.00149 -0.00163 2.73414 R76 2.60131 -0.00017 0.00003 -0.00023 -0.00020 2.60111 R77 2.90266 -0.00007 0.00011 0.00105 0.00116 2.90382 R78 2.07887 -0.00063 0.00012 0.00015 0.00027 2.07914 R79 2.69253 -0.00025 0.00001 0.00008 0.00009 2.69262 R80 2.89389 -0.00020 -0.00005 -0.00091 -0.00096 2.89293 R81 2.07426 -0.00108 0.00017 0.00026 0.00043 2.07469 R82 2.67402 0.00011 0.00010 0.00066 0.00075 2.67477 R83 2.07568 -0.00080 0.00016 -0.00015 0.00001 2.07569 R84 1.84105 0.00034 -0.00005 0.00033 0.00028 1.84133 R85 1.83603 0.00004 -0.00001 -0.00005 -0.00006 1.83597 R86 1.84969 0.00005 0.00000 -0.00001 -0.00001 1.84968 R87 2.54457 0.00061 -0.00011 0.00078 0.00068 2.54525 R88 2.29131 -0.00187 0.00016 -0.00047 -0.00031 2.29099 R89 2.72269 -0.00027 0.00001 -0.00037 -0.00036 2.72233 R90 2.06813 -0.00066 0.00011 0.00020 0.00030 2.06843 R91 2.06642 -0.00069 0.00012 0.00019 0.00030 2.06672 R92 2.06183 -0.00083 0.00014 0.00023 0.00038 2.06221 A1 2.19404 -0.00137 0.00054 -0.00105 -0.00063 2.19341 A2 2.22311 -0.00716 0.00220 -0.00524 -0.00305 2.22006 A3 1.86239 0.00842 -0.00276 0.00494 0.00217 1.86456 A4 1.96494 -0.00085 -0.00079 -0.00430 -0.00506 1.95989 A5 1.93281 0.00192 0.00028 0.00276 0.00294 1.93575 A6 1.86989 0.00142 0.00098 0.00201 0.00300 1.87289 A7 1.81657 0.00072 -0.00012 0.00244 0.00236 1.81893 A8 1.93588 0.00100 -0.00023 -0.00319 -0.00343 1.93245 A9 1.94528 -0.00437 -0.00017 0.00018 0.00002 1.94530 A10 1.93786 -0.00027 0.00028 0.00077 0.00096 1.93883 A11 1.88686 -0.00061 -0.00008 -0.00135 -0.00141 1.88545 A12 1.95748 0.00085 -0.00015 -0.00095 -0.00106 1.95641 A13 1.88320 0.00068 -0.00017 -0.00024 -0.00040 1.88279 A14 1.94175 -0.00067 0.00010 0.00076 0.00089 1.94264 A15 1.85229 0.00003 0.00001 0.00097 0.00096 1.85325 A16 1.92338 0.00033 -0.00073 -0.00216 -0.00295 1.92043 A17 1.88905 -0.00011 0.00024 0.00024 0.00048 1.88953 A18 1.92660 -0.00013 -0.00026 0.00070 0.00047 1.92706 A19 1.89638 -0.00115 0.00139 0.00135 0.00275 1.89912 A20 1.90721 0.00084 -0.00048 0.00014 -0.00032 1.90689 A21 1.92096 0.00019 -0.00012 -0.00027 -0.00040 1.92056 A22 2.09932 0.00087 -0.00073 0.00064 -0.00015 2.09917 A23 2.11423 -0.00113 0.00100 -0.00050 0.00053 2.11476 A24 2.06513 0.00020 -0.00022 0.00025 0.00006 2.06519 A25 2.04586 -0.00040 0.00141 0.00391 0.00518 2.05105 A26 2.03190 -0.00620 -0.00077 -0.00193 -0.00270 2.02920 A27 1.86620 -0.00041 0.00044 0.00119 0.00164 1.86784 A28 1.84669 -0.00049 -0.00004 -0.00065 -0.00069 1.84600 A29 2.09387 0.00119 0.00097 0.00437 0.00515 2.09902 A30 2.10254 -0.00315 -0.00040 -0.00297 -0.00356 2.09898 A31 2.08669 0.00197 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-0.00135 -2.61042 D140 1.53464 -0.00044 0.00131 -0.00036 0.00095 1.53559 D141 -2.69107 0.00010 0.00130 -0.00036 0.00095 -2.69012 D142 1.53247 0.00006 0.00088 -0.00302 -0.00214 1.53033 D143 -0.60701 -0.00007 0.00099 -0.00082 0.00017 -0.60684 D144 -0.55971 -0.00028 -0.00112 0.00456 0.00345 -0.55626 D145 -2.66544 -0.00027 -0.00100 0.00481 0.00382 -2.66162 D146 1.52276 0.00046 -0.00106 0.00645 0.00540 1.52816 D147 -2.69378 -0.00002 -0.00128 0.00164 0.00034 -2.69344 D148 -0.58810 0.00016 -0.00133 0.00089 -0.00044 -0.58854 D149 1.43895 -0.00032 -0.00141 -0.00063 -0.00204 1.43692 D150 1.07120 -0.00026 0.00137 0.00094 0.00229 1.07349 D151 -3.13375 -0.00024 0.00109 0.00020 0.00128 -3.13247 D152 -1.04661 0.00002 0.00135 0.00070 0.00204 -1.04456 D153 3.11639 -0.00018 0.00166 0.00216 0.00381 3.12020 D154 -1.08855 -0.00017 0.00138 0.00142 0.00279 -1.08576 D155 0.99859 0.00010 0.00164 0.00192 0.00356 1.00215 D156 -1.06360 -0.00031 0.00172 0.00204 0.00375 -1.05985 D157 1.01464 -0.00029 0.00144 0.00130 0.00273 1.01738 D158 3.10179 -0.00003 0.00170 0.00180 0.00350 3.10528 D159 0.86555 -0.00002 0.00060 -0.00094 -0.00033 0.86522 D160 2.96852 -0.00008 0.00026 -0.00152 -0.00126 2.96725 D161 -1.23744 -0.00020 0.00060 0.00063 0.00123 -1.23621 D162 -2.58525 0.00045 -0.00531 -0.01059 -0.01589 -2.60114 D163 -0.49189 -0.00019 -0.00424 -0.00762 -0.01186 -0.50375 D164 1.59292 -0.00028 -0.00467 -0.00972 -0.01439 1.57853 D165 1.60288 0.00052 -0.00540 -0.01225 -0.01764 1.58524 D166 -2.58694 -0.00013 -0.00433 -0.00929 -0.01361 -2.60056 D167 -0.50213 -0.00021 -0.00476 -0.01138 -0.01614 -0.51828 D168 -0.52130 0.00040 -0.00512 -0.00908 -0.01419 -0.53549 D169 1.57205 -0.00024 -0.00404 -0.00611 -0.01016 1.56189 D170 -2.62632 -0.00033 -0.00447 -0.00821 -0.01269 -2.63901 D171 2.57379 -0.00050 0.00821 0.02292 0.03110 2.60490 D172 0.46887 0.00054 0.00816 0.02269 0.03086 0.49973 D173 -1.63114 0.00007 0.00864 0.02597 0.03461 -1.59653 D174 2.77035 -0.00043 0.00219 -0.00114 0.00106 2.77141 D175 -1.46124 -0.00001 0.00199 -0.00095 0.00104 -1.46020 D176 0.68998 -0.00022 0.00228 -0.00044 0.00184 0.69182 D177 3.10272 -0.00058 0.00120 0.00329 0.00449 3.10721 D178 0.00429 0.00046 -0.00079 -0.00339 -0.00418 0.00011 D179 -3.11551 0.00005 0.00056 0.00077 0.00133 -3.11418 D180 -1.02386 0.00000 0.00067 0.00072 0.00139 -1.02247 D181 1.08572 -0.00009 0.00070 0.00038 0.00108 1.08681 D182 -2.57499 0.00000 -0.00054 0.00162 0.00108 -2.57392 D183 1.58631 0.00031 -0.00074 0.00296 0.00221 1.58853 D184 -0.50810 0.00005 -0.00056 0.00096 0.00040 -0.50770 D185 1.67392 -0.00013 -0.00049 0.00089 0.00040 1.67432 D186 -0.44796 0.00018 -0.00069 0.00223 0.00153 -0.44642 D187 -2.54237 -0.00009 -0.00051 0.00023 -0.00028 -2.54265 D188 -0.52333 -0.00040 -0.00024 0.00090 0.00065 -0.52268 D189 -2.64521 -0.00009 -0.00045 0.00223 0.00179 -2.64342 D190 1.54356 -0.00035 -0.00027 0.00024 -0.00002 1.54354 D191 -0.66927 -0.00025 0.00061 -0.00390 -0.00329 -0.67256 D192 -2.72316 -0.00052 0.00084 -0.00437 -0.00352 -2.72669 D193 1.50622 -0.00060 0.00098 -0.00131 -0.00033 1.50589 D194 -1.45583 0.00044 -0.00023 0.02108 0.02085 -1.43498 D195 1.66935 -0.00030 -0.00009 0.01455 0.01445 1.68381 D196 0.58935 0.00025 -0.00012 0.02181 0.02169 0.61103 D197 -2.56866 -0.00049 0.00002 0.01528 0.01529 -2.55336 D198 2.61675 0.00042 -0.00027 0.02032 0.02006 2.63680 D199 -0.54126 -0.00032 -0.00013 0.01379 0.01366 -0.52759 D200 1.70439 -0.00001 -0.00085 -0.00159 -0.00244 1.70195 D201 -0.39692 0.00007 -0.00085 -0.00164 -0.00249 -0.39942 D202 -2.47853 0.00005 -0.00093 -0.00091 -0.00184 -2.48037 D203 -0.37318 0.00014 -0.00078 -0.00172 -0.00250 -0.37568 D204 -2.47449 0.00022 -0.00078 -0.00177 -0.00255 -2.47704 D205 1.72709 0.00021 -0.00086 -0.00103 -0.00190 1.72519 D206 -2.46878 -0.00029 -0.00091 -0.00348 -0.00438 -2.47317 D207 1.71309 -0.00021 -0.00091 -0.00353 -0.00444 1.70865 D208 -0.36851 -0.00023 -0.00099 -0.00280 -0.00378 -0.37230 D209 1.12252 -0.00021 0.00025 0.00340 0.00365 1.12617 D210 -0.98470 -0.00008 0.00027 0.00320 0.00347 -0.98123 D211 -3.02013 -0.00047 0.00049 0.00361 0.00410 -3.01603 D212 0.58809 0.00010 0.00056 0.00654 0.00710 0.59519 D213 2.72645 -0.00018 0.00059 0.00561 0.00620 2.73265 D214 -1.52039 0.00016 0.00042 0.00617 0.00659 -1.51380 D215 -0.69090 0.00021 0.00050 0.00084 0.00134 -0.68956 D216 1.31514 0.00026 0.00046 0.00154 0.00201 1.31714 D217 -2.96451 0.00026 0.00051 0.00105 0.00156 -2.96295 D218 1.40486 0.00011 0.00046 0.00017 0.00062 1.40548 D219 -2.87230 0.00016 0.00042 0.00087 0.00129 -2.87100 D220 -0.86876 0.00016 0.00047 0.00038 0.00085 -0.86791 D221 -2.77946 0.00004 0.00064 0.00076 0.00141 -2.77805 D222 -0.77343 0.00009 0.00061 0.00147 0.00208 -0.77135 D223 1.23011 0.00009 0.00065 0.00098 0.00163 1.23174 D224 -2.90568 0.00038 -0.00419 0.00983 0.00564 -2.90004 D225 -0.78595 0.00051 -0.00429 0.00983 0.00554 -0.78042 D226 1.30747 0.00041 -0.00416 0.01088 0.00672 1.31419 D227 -0.93726 -0.00025 0.00028 -0.00129 -0.00100 -0.93827 D228 1.11865 -0.00013 0.00013 -0.00121 -0.00109 1.11756 D229 -3.07377 -0.00007 -0.00006 -0.00060 -0.00066 -3.07443 D230 -2.94839 -0.00010 0.00023 -0.00200 -0.00176 -2.95015 D231 -0.89248 0.00002 0.00008 -0.00192 -0.00185 -0.89433 D232 1.19829 0.00008 -0.00011 -0.00131 -0.00142 1.19687 D233 1.29661 -0.00013 0.00014 -0.00224 -0.00209 1.29452 D234 -2.93066 -0.00001 -0.00001 -0.00217 -0.00218 -2.93284 D235 -0.83989 0.00005 -0.00020 -0.00155 -0.00176 -0.84164 D236 1.14890 0.00014 -0.00059 0.00002 -0.00057 1.14833 D237 -1.07320 0.00020 -0.00057 0.00092 0.00035 -1.07285 D238 -3.11824 0.00006 -0.00057 0.00014 -0.00043 -3.11866 D239 3.10118 -0.00035 0.00037 -0.00157 -0.00120 3.09998 D240 -0.02433 0.00038 0.00024 0.00482 0.00505 -0.01928 D241 -1.06488 0.00003 0.00042 0.00288 0.00330 -1.06158 D242 1.04050 0.00005 0.00045 0.00333 0.00378 1.04428 D243 3.13089 -0.00005 0.00045 0.00290 0.00335 3.13424 Item Value Threshold Converged? Maximum Force 0.008418 0.000450 NO RMS Force 0.001025 0.000300 NO Maximum Displacement 0.654618 0.001800 NO RMS Displacement 0.078062 0.001200 NO Predicted change in Energy=-5.010434D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 13:40:40 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.032403 -0.498064 -0.150507 2 6 0 5.408436 0.706674 1.151506 3 6 0 5.687347 1.886566 0.222974 4 6 0 5.912119 1.412790 -1.220004 5 6 0 6.867698 0.253852 -1.238149 6 1 0 6.607306 2.376336 0.563569 7 1 0 4.941663 1.080807 -1.630519 8 1 0 7.345413 -0.005619 -2.178577 9 1 0 5.384748 1.003766 2.204945 10 8 0 6.466761 -0.261777 1.081849 11 8 0 4.172972 0.149512 0.762375 12 8 0 4.667477 2.870707 0.289481 13 1 0 3.816804 2.401128 0.262780 14 8 0 6.440576 2.468722 -2.012007 15 1 0 5.841253 3.223377 -1.880250 16 6 0 7.739083 -1.833600 -0.059616 17 8 0 9.050967 -1.919517 -0.301557 18 8 0 7.109207 -2.845119 0.185856 19 6 0 9.855500 -0.719464 -0.284809 20 1 0 9.626696 -0.117213 0.600481 21 1 0 10.884862 -1.076941 -0.234979 22 1 0 9.697912 -0.130078 -1.190714 23 6 0 2.425160 -0.548760 2.305154 24 6 0 1.427762 -0.720879 0.089004 25 6 0 1.980455 -2.145158 0.004033 26 6 0 3.411508 -2.190699 0.623513 27 6 0 3.698068 -0.961098 1.548994 28 1 0 2.209443 -1.322109 3.058825 29 1 0 2.073533 -2.458310 -1.039249 30 1 0 3.433622 -3.082537 1.270796 31 1 0 4.464253 -1.226928 2.281761 32 1 0 2.122314 -0.024000 -0.393194 33 8 0 1.265463 -0.411018 1.473826 34 8 0 0.199120 -0.489273 -0.564262 35 8 0 1.093482 -3.073201 0.617572 36 1 0 0.951010 -2.789470 1.535117 37 8 0 4.330782 -2.293694 -0.431261 38 1 0 5.201251 -2.612869 -0.106584 39 6 0 2.647162 0.767669 3.074715 40 8 0 1.772520 1.739608 2.836927 41 8 0 3.580658 0.889291 3.838564 42 6 0 -2.030522 0.301742 0.040153 43 6 0 -3.686920 -0.771753 -1.319651 44 6 0 -3.162503 -2.069135 -0.661561 45 6 0 -1.635070 -2.091048 -0.727516 46 6 0 -1.039070 -0.883029 0.058756 47 1 0 -2.705477 0.160398 0.896861 48 1 0 -3.557787 -2.917478 -1.241295 49 1 0 -1.255499 -3.013478 -0.270609 50 1 0 -0.860217 -1.162925 1.095515 51 1 0 -3.788154 -0.893953 -2.402913 52 8 0 -2.790287 0.324495 -1.169983 53 8 0 -4.934299 -0.512432 -0.726095 54 8 0 -3.533123 -2.167446 0.702328 55 1 0 -4.490351 -1.993055 0.758222 56 8 0 -1.288584 -2.041061 -2.100377 57 1 0 -0.435960 -1.574258 -2.144853 58 6 0 -1.367064 1.657593 0.247720 59 8 0 -1.833509 2.596297 -0.586446 60 8 0 -0.532242 1.875271 1.102690 61 6 0 -1.282620 3.918863 -0.418806 62 1 0 -1.798716 4.535899 -1.155737 63 1 0 -1.466386 4.280364 0.596604 64 1 0 -0.206003 3.906037 -0.610152 65 6 0 -7.307704 -0.076962 -0.838960 66 6 0 -6.685409 1.366376 0.995838 67 6 0 -5.652473 2.164481 0.156648 68 6 0 -5.708533 1.761010 -1.325009 69 6 0 -5.909547 0.248969 -1.454994 70 1 0 -8.046934 -0.024829 -1.646351 71 1 0 -4.645554 1.961857 0.551076 72 1 0 -6.608730 2.227916 -1.745699 73 1 0 -5.881965 -0.054380 -2.510323 74 1 0 -6.210676 0.510623 1.486515 75 8 0 -7.725447 0.863749 0.124605 76 8 0 -7.276141 2.138365 1.970352 77 1 0 -7.353781 3.038339 1.605031 78 8 0 -5.949776 3.552236 0.283195 79 1 0 -5.443702 4.003580 -0.412577 80 8 0 -4.624212 2.305073 -2.054169 81 1 0 -3.800003 1.895464 -1.721053 82 6 0 -7.310765 -1.505536 -0.280437 83 8 0 -7.536767 -2.392084 -1.268901 84 8 0 -7.114855 -1.814227 0.875462 85 1 0 1.064355 1.430189 2.225928 86 6 0 -7.510798 -3.779265 -0.881130 87 1 0 -6.527661 -4.043522 -0.479032 88 1 0 -8.272962 -3.976173 -0.121897 89 1 0 -7.718053 -4.340525 -1.793767 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1292901 0.0239231 0.0223320 Leave Link 202 at Thu Mar 27 13:40:40 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7828.3212470356 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 13:40:40 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= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 749 749 749 749 749 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 13:40:42 2014, MaxMem= 1048576000 cpu: 20.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 13:40:43 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.004295 0.002330 0.010991 Rot= 0.999999 -0.000565 0.001023 -0.000149 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= -2856.86225241589 Leave Link 401 at Thu Mar 27 13:40:48 2014, MaxMem= 1048576000 cpu: 44.2 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 670000000 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= -2856.93866967428 DIIS: error= 3.49D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93866967428 IErMin= 1 ErrMin= 3.49D-03 ErrMax= 3.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-02 BMatP= 1.39D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.49D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.405 Goal= None Shift= 0.000 GapD= 1.405 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.45D-04 MaxDP=3.87D-02 OVMax= 2.60D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.45D-04 CP: 1.00D+00 E= -2856.96574277111 Delta-E= -0.027073096831 Rises=F Damp=F DIIS: error= 5.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96574277111 IErMin= 2 ErrMin= 5.24D-04 ErrMax= 5.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-04 BMatP= 1.39D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.24D-03 Coeff-Com: -0.596D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.593D-01 0.106D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.12D-05 MaxDP=5.46D-03 DE=-2.71D-02 OVMax= 5.58D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.71D-05 CP: 1.00D+00 1.07D+00 E= -2856.96592222210 Delta-E= -0.000179450988 Rises=F Damp=F DIIS: error= 5.61D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96592222210 IErMin= 2 ErrMin= 5.24D-04 ErrMax= 5.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-04 BMatP= 3.02D-04 IDIUse=3 WtCom= 2.97D-01 WtEn= 7.03D-01 Coeff-Com: -0.470D-01 0.588D+00 0.459D+00 Coeff-En: 0.000D+00 0.252D+00 0.748D+00 Coeff: -0.140D-01 0.352D+00 0.662D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.22D-05 MaxDP=6.57D-03 DE=-1.79D-04 OVMax= 6.42D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.99D-05 CP: 1.00D+00 1.09D+00 3.35D-01 E= -2856.96600024301 Delta-E= -0.000078020912 Rises=F Damp=F DIIS: error= 5.77D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96600024301 IErMin= 2 ErrMin= 5.24D-04 ErrMax= 5.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-04 BMatP= 3.02D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.77D-03 Coeff-Com: -0.144D-01 0.153D+00 0.443D+00 0.418D+00 Coeff-En: 0.000D+00 0.000D+00 0.431D+00 0.569D+00 Coeff: -0.143D-01 0.152D+00 0.443D+00 0.419D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=3.16D-03 DE=-7.80D-05 OVMax= 2.47D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.90D-06 CP: 1.00D+00 1.09D+00 6.27D-01 5.10D-01 E= -2856.96618685604 Delta-E= -0.000186613033 Rises=F Damp=F DIIS: error= 5.94D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96618685604 IErMin= 5 ErrMin= 5.94D-05 ErrMax= 5.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-06 BMatP= 2.58D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-02 0.514D-01 0.245D+00 0.263D+00 0.446D+00 Coeff: -0.550D-02 0.514D-01 0.245D+00 0.263D+00 0.446D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=4.67D-04 DE=-1.87D-04 OVMax= 5.46D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96649475170 Delta-E= -0.000307895660 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96649475170 IErMin= 1 ErrMin= 5.91D-05 ErrMax= 5.91D-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= 0.208 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=4.67D-04 DE=-3.08D-04 OVMax= 3.33D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -2856.96650023653 Delta-E= -0.000005484830 Rises=F Damp=F DIIS: error= 4.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96650023653 IErMin= 2 ErrMin= 4.55D-05 ErrMax= 4.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-06 BMatP= 7.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D+00 0.755D+00 Coeff: 0.245D+00 0.755D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.16D-06 MaxDP=6.34D-04 DE=-5.48D-06 OVMax= 5.29D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.16D-06 CP: 1.00D+00 1.00D+00 E= -2856.96649859112 Delta-E= 0.000001645412 Rises=F Damp=F DIIS: error= 6.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96650023653 IErMin= 2 ErrMin= 4.55D-05 ErrMax= 6.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-06 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-02 0.595D+00 0.410D+00 Coeff: -0.499D-02 0.595D+00 0.410D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=3.83D-04 DE= 1.65D-06 OVMax= 3.49D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.81D-07 CP: 1.00D+00 1.01D+00 4.08D-01 E= -2856.96650170958 Delta-E= -0.000003118457 Rises=F Damp=F DIIS: error= 6.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96650170958 IErMin= 4 ErrMin= 6.12D-06 ErrMax= 6.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-08 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-02 0.350D+00 0.249D+00 0.407D+00 Coeff: -0.601D-02 0.350D+00 0.249D+00 0.407D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=3.72D-05 DE=-3.12D-06 OVMax= 3.14D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 1.01D+00 4.14D-01 6.12D-01 E= -2856.96650173585 Delta-E= -0.000000026277 Rises=F Damp=F DIIS: error= 8.94D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96650173585 IErMin= 5 ErrMin= 8.94D-07 ErrMax= 8.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-10 BMatP= 3.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-02 0.985D-01 0.717D-01 0.175D+00 0.657D+00 Coeff: -0.209D-02 0.985D-01 0.717D-01 0.175D+00 0.657D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.50D-08 MaxDP=5.54D-06 DE=-2.63D-08 OVMax= 7.73D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.05D-08 CP: 1.00D+00 1.01D+00 4.16D-01 6.35D-01 8.74D-01 E= -2856.96650173603 Delta-E= -0.000000000175 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96650173603 IErMin= 6 ErrMin= 2.42D-07 ErrMax= 2.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 8.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-03 0.175D-01 0.133D-01 0.514D-01 0.346D+00 0.572D+00 Coeff: -0.530D-03 0.175D-01 0.133D-01 0.514D-01 0.346D+00 0.572D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=1.99D-06 DE=-1.75D-10 OVMax= 4.03D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.48D-08 CP: 1.00D+00 1.01D+00 4.16D-01 6.43D-01 9.18D-01 CP: 7.76D-01 E= -2856.96650173607 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96650173607 IErMin= 7 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-11 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D-04-0.683D-02-0.469D-02 0.912D-03 0.106D+00 0.380D+00 Coeff-Com: 0.525D+00 Coeff: 0.433D-04-0.683D-02-0.469D-02 0.912D-03 0.106D+00 0.380D+00 Coeff: 0.525D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=8.26D-09 MaxDP=6.61D-07 DE=-4.18D-11 OVMax= 1.57D-06 SCF Done: E(RB3LYP) = -2856.96650174 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0087 KE= 2.832404489752D+03 PE=-2.234853149275D+04 EE= 8.830839254229D+03 Leave Link 502 at Thu Mar 27 13:43:54 2014, MaxMem= 1048576000 cpu: 1477.8 (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 Thu Mar 27 13:43:54 2014, MaxMem= 1048576000 cpu: 4.4 (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 Thu Mar 27 13:43:54 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 Thu Mar 27 13:44:50 2014, MaxMem= 1048576000 cpu: 445.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.99581886D-01 5.53163245D-02-1.61401473D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002463081 -0.007328273 0.010044942 2 6 0.004495461 -0.002089140 0.003084675 3 6 -0.000903172 0.000855059 -0.000019064 4 6 0.000847383 0.001616470 -0.000645707 5 6 -0.001006788 0.000575716 -0.002594629 6 1 -0.000696384 -0.000612268 -0.000369571 7 1 0.000483214 -0.000526218 0.000281842 8 1 -0.000061761 -0.000337221 0.000866108 9 1 -0.000395098 -0.000504107 -0.001370382 10 8 -0.006092138 0.005102722 -0.000461816 11 8 -0.002153998 -0.000569611 -0.000084639 12 8 0.000474784 0.000223309 -0.000553065 13 1 -0.000047428 -0.000301039 0.000344175 14 8 -0.000024621 -0.000336403 0.000100820 15 1 -0.000163605 -0.000145951 0.000146555 16 6 -0.002791064 -0.001713203 -0.009517285 17 8 0.001256231 0.003411228 0.001343331 18 8 -0.001356451 0.001384897 0.001099851 19 6 0.000157418 -0.001263152 0.000588329 20 1 0.000885631 -0.000030011 -0.001465246 21 1 -0.000125866 0.000799976 -0.000468392 22 1 0.001021324 -0.000002071 0.000463869 23 6 0.000452116 -0.000065516 0.002377105 24 6 -0.002262934 -0.000339967 -0.002211548 25 6 0.001174430 -0.000771168 -0.002298271 26 6 0.000825406 -0.000384872 0.001804759 27 6 0.000860157 0.000921565 -0.002001320 28 1 0.000733438 0.000378013 -0.000508435 29 1 -0.000505722 0.000350271 0.000616158 30 1 -0.000648916 0.000334616 -0.000690155 31 1 -0.000838777 0.000424919 0.000101489 32 1 -0.000247719 -0.000424788 0.000740698 33 8 0.001139873 0.001246157 0.001241733 34 8 0.000893920 -0.000894877 0.000853607 35 8 0.001339046 -0.000823934 0.000217531 36 1 -0.000795506 0.000520665 -0.000128952 37 8 0.002071893 -0.001950592 -0.000436882 38 1 -0.001714043 0.002611524 0.000675529 39 6 0.002367957 0.000660086 0.000889065 40 8 -0.001614075 0.000167052 -0.000035191 41 8 -0.001000128 -0.000936524 -0.001108975 42 6 -0.002178995 0.001116345 0.001140142 43 6 0.000602925 -0.000121993 -0.002101599 44 6 0.000556680 -0.000357075 -0.000634995 45 6 0.000920270 -0.001371965 0.000931325 46 6 0.000820319 -0.001327442 -0.000238099 47 1 -0.000055832 -0.000067358 -0.000910065 48 1 0.000413364 0.000567241 0.000265138 49 1 -0.000761835 0.000947661 -0.000106071 50 1 -0.000532788 0.000359010 -0.001008900 51 1 -0.000080163 0.000128079 0.000982478 52 8 0.000067741 -0.000365667 0.001615787 53 8 0.000154296 0.000409245 0.001298124 54 8 -0.000035563 -0.000315095 0.000619883 55 1 0.000540212 0.000185272 0.000037745 56 8 0.000051016 0.000327828 -0.000603450 57 1 -0.000398991 -0.000097678 0.000102684 58 6 0.003395887 0.000966066 -0.002797812 59 8 -0.000252612 -0.001238552 0.001714815 60 8 -0.001451956 0.000154872 0.000906355 61 6 0.000050651 0.000639785 -0.000241219 62 1 0.000521875 -0.000410980 0.000876213 63 1 0.000169228 -0.000071359 -0.000774554 64 1 -0.000757190 0.000005440 0.000225268 65 6 0.000761272 0.000309380 -0.001629261 66 6 -0.000399121 -0.001915278 0.001395414 67 6 0.000024504 0.000478848 -0.000133568 68 6 -0.000088567 0.000789028 -0.000376172 69 6 -0.001977541 -0.000865986 -0.000790854 70 1 0.000589884 -0.000367476 0.000798162 71 1 -0.000605935 0.000239690 -0.000233119 72 1 0.001126453 -0.000225004 0.000534019 73 1 -0.000012789 0.000209735 0.000796334 74 1 -0.000460879 0.001155133 -0.000631781 75 8 -0.000185860 0.000888624 -0.000190061 76 8 0.000385955 0.000056249 0.000180172 77 1 0.000033236 0.000197102 -0.000153187 78 8 0.000722898 -0.000378917 0.000334396 79 1 -0.000515847 0.000009324 -0.000450437 80 8 -0.000304807 -0.000181393 0.000300407 81 1 0.000116911 -0.000099148 -0.000387764 82 6 0.000284103 -0.001574429 0.002399629 83 8 -0.000120775 0.000157583 -0.001190889 84 8 0.000248193 0.001040672 -0.001824374 85 1 -0.000084008 0.000482733 -0.001057275 86 6 0.000223107 -0.000039343 -0.000051924 87 1 -0.000780429 -0.000092337 -0.000204088 88 1 0.000576987 0.000076441 -0.000521792 89 1 0.000187944 0.000353753 0.000876175 ------------------------------------------------------------------- Cartesian Forces: Max 0.010044942 RMS 0.001489107 Leave Link 716 at Thu Mar 27 13:44:50 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 0.009552677 RMS 0.001120200 Search for a local minimum. Step number 29 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11202D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 29 DE= -6.68D-04 DEPred=-5.01D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-01 DXNew= 3.3038D+00 1.3282D+00 Trust test= 1.33D+00 RLast= 4.43D-01 DXMaxT set to 1.96D+00 ITU= 1 1 1 1 1 1 0 1 0 0 0 -1 0 -1 1 1 0 1 0 0 ITU= 1 0 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00225 0.00329 0.00365 0.00388 Eigenvalues --- 0.00508 0.00563 0.00577 0.00618 0.00654 Eigenvalues --- 0.00782 0.00798 0.00898 0.00967 0.01144 Eigenvalues --- 0.01271 0.01280 0.01298 0.01304 0.01352 Eigenvalues --- 0.01379 0.01454 0.01478 0.01533 0.01559 Eigenvalues --- 0.01574 0.01603 0.01616 0.01668 0.01734 Eigenvalues --- 0.01868 0.01996 0.02090 0.02154 0.02198 Eigenvalues --- 0.02425 0.02578 0.02686 0.02882 0.03024 Eigenvalues --- 0.03070 0.03203 0.03272 0.03402 0.03508 Eigenvalues --- 0.03675 0.03859 0.03946 0.04027 0.04141 Eigenvalues --- 0.04330 0.04358 0.04524 0.04551 0.04608 Eigenvalues --- 0.04735 0.04802 0.04911 0.04943 0.04961 Eigenvalues --- 0.05026 0.05047 0.05146 0.05237 0.05320 Eigenvalues --- 0.05361 0.05427 0.05500 0.05585 0.05717 Eigenvalues --- 0.05824 0.05908 0.05941 0.06061 0.06159 Eigenvalues --- 0.06345 0.06438 0.06582 0.06756 0.06834 Eigenvalues --- 0.06918 0.06969 0.06991 0.07090 0.07172 Eigenvalues --- 0.07272 0.07484 0.07555 0.07682 0.07865 Eigenvalues --- 0.08027 0.08334 0.08797 0.09379 0.09411 Eigenvalues --- 0.09657 0.09774 0.10197 0.10248 0.10258 Eigenvalues --- 0.10631 0.10685 0.10726 0.10819 0.10964 Eigenvalues --- 0.11417 0.11979 0.12335 0.12508 0.13057 Eigenvalues --- 0.14283 0.15301 0.15678 0.15874 0.15881 Eigenvalues --- 0.15942 0.15982 0.15991 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16012 0.16027 0.16039 0.16088 0.16139 Eigenvalues --- 0.16204 0.16456 0.16477 0.16715 0.17130 Eigenvalues --- 0.17318 0.18088 0.18346 0.18797 0.18941 Eigenvalues --- 0.19228 0.19556 0.19863 0.20064 0.20211 Eigenvalues --- 0.20603 0.20780 0.20862 0.20925 0.21752 Eigenvalues --- 0.22069 0.23335 0.23958 0.23968 0.24413 Eigenvalues --- 0.24891 0.24970 0.25007 0.25018 0.25148 Eigenvalues --- 0.25156 0.25449 0.25822 0.25878 0.26346 Eigenvalues --- 0.26671 0.26790 0.27175 0.27331 0.27434 Eigenvalues --- 0.27615 0.27823 0.28032 0.28164 0.28281 Eigenvalues --- 0.28452 0.29258 0.29735 0.30164 0.30407 Eigenvalues --- 0.30446 0.30478 0.30517 0.30584 0.30611 Eigenvalues --- 0.30631 0.30709 0.30750 0.30786 0.30873 Eigenvalues --- 0.30912 0.30967 0.31032 0.31074 0.31105 Eigenvalues --- 0.31260 0.31359 0.31400 0.31596 0.31669 Eigenvalues --- 0.31770 0.31831 0.31854 0.31922 0.31930 Eigenvalues --- 0.31951 0.31960 0.32339 0.32720 0.33535 Eigenvalues --- 0.34400 0.36135 0.37180 0.37421 0.38272 Eigenvalues --- 0.38742 0.38936 0.39874 0.40142 0.40726 Eigenvalues --- 0.40919 0.41131 0.41154 0.41366 0.41866 Eigenvalues --- 0.42021 0.42383 0.42764 0.42982 0.43059 Eigenvalues --- 0.43646 0.43706 0.43822 0.44100 0.44183 Eigenvalues --- 0.44476 0.45809 0.46970 0.47493 0.50705 Eigenvalues --- 0.51224 0.52079 0.52370 0.52893 0.53097 Eigenvalues --- 0.53395 0.53544 0.53683 0.53763 0.53844 Eigenvalues --- 0.53869 0.54096 0.54118 0.54710 0.55790 Eigenvalues --- 0.60529 0.66567 0.88085 0.89987 0.90188 Eigenvalues --- 0.90644 RFO step: Lambda=-3.53386366D-03 EMin= 6.71955466D-04 Quartic linear search produced a step of 0.63425. Iteration 1 RMS(Cart)= 0.12581149 RMS(Int)= 0.00315114 Iteration 2 RMS(Cart)= 0.01012769 RMS(Int)= 0.00022096 Iteration 3 RMS(Cart)= 0.00006178 RMS(Int)= 0.00021993 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021993 ITry= 1 IFail=0 DXMaxC= 9.70D-01 DCOld= 1.00D+10 DXMaxT= 1.96D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51800 0.00201 0.00082 0.00831 0.00933 2.52733 R2 2.60102 0.00191 -0.00165 -0.00117 -0.00267 2.59835 R3 2.86049 -0.00320 0.00038 -0.01349 -0.01311 2.84739 R4 2.88585 0.00025 -0.00079 -0.00171 -0.00289 2.88296 R5 2.06885 -0.00145 0.00057 -0.00389 -0.00331 2.06553 R6 2.71411 -0.00328 0.00002 -0.01709 -0.01703 2.69708 R7 2.66460 -0.00163 0.00004 0.01401 0.01405 2.67864 R8 2.90131 -0.00070 -0.00027 -0.00166 -0.00191 2.89940 R9 2.07199 -0.00097 0.00025 -0.00253 -0.00229 2.06970 R10 2.68121 -0.00037 -0.00022 -0.00172 -0.00194 2.67927 R11 2.83874 -0.00106 -0.00008 -0.00409 -0.00412 2.83462 R12 2.08772 -0.00037 -0.00017 -0.00238 -0.00255 2.08517 R13 2.68682 -0.00057 0.00000 -0.00206 -0.00206 2.68476 R14 2.05272 -0.00070 0.00004 -0.00296 -0.00292 2.04980 R15 2.72393 -0.00305 0.00019 -0.00959 -0.00940 2.71454 R16 1.83689 0.00018 -0.00001 0.00042 0.00042 1.83731 R17 1.83805 0.00001 0.00008 0.00005 0.00013 1.83817 R18 2.52613 0.00287 0.00131 0.00770 0.00901 2.53514 R19 2.29908 -0.00023 0.00006 0.00205 0.00211 2.30119 R20 2.73043 0.00065 0.00062 -0.00190 -0.00128 2.72915 R21 2.06905 -0.00139 -0.00011 -0.00743 -0.00754 2.06151 R22 2.06133 -0.00040 0.00042 0.00035 0.00077 2.06209 R23 2.06394 -0.00053 -0.00009 -0.00041 -0.00051 2.06343 R24 2.90434 -0.00136 0.00028 -0.00158 -0.00131 2.90303 R25 2.08095 -0.00076 -0.00024 -0.00419 -0.00444 2.07651 R26 2.70896 -0.00075 -0.00012 0.00225 0.00215 2.71111 R27 2.91195 -0.00039 0.00033 0.00149 0.00181 2.91377 R28 2.89150 0.00082 0.00005 0.00098 0.00101 2.89252 R29 2.07057 -0.00075 0.00014 -0.00346 -0.00332 2.06725 R30 2.69913 0.00181 -0.00058 0.00832 0.00776 2.70689 R31 2.66576 -0.00274 0.00009 -0.01372 -0.01363 2.65213 R32 2.94806 -0.00103 0.00052 0.00175 0.00226 2.95031 R33 2.06592 -0.00073 0.00020 -0.00229 -0.00209 2.06383 R34 2.68874 -0.00010 0.00029 0.00198 0.00227 2.69101 R35 2.95822 -0.00139 -0.00238 -0.00144 -0.00382 2.95440 R36 2.08285 -0.00069 0.00041 -0.00253 -0.00212 2.08073 R37 2.65116 0.00001 -0.00023 -0.00002 -0.00025 2.65091 R38 2.06547 -0.00062 0.00010 -0.00238 -0.00228 2.06319 R39 2.72298 -0.00136 -0.00065 -0.00749 -0.00814 2.71485 R40 1.83478 0.00014 0.00004 0.00095 0.00099 1.83577 R41 1.85637 -0.00215 0.00121 0.00085 0.00206 1.85842 R42 2.51142 0.00178 -0.00034 0.00030 -0.00004 2.51138 R43 2.29091 -0.00156 -0.00002 -0.00206 -0.00208 2.28884 R44 1.86170 0.00056 -0.00004 0.00041 0.00038 1.86208 R45 2.91961 0.00023 0.00071 0.00103 0.00173 2.92134 R46 2.07826 -0.00067 0.00012 -0.00362 -0.00350 2.07476 R47 2.70052 -0.00125 -0.00048 -0.00800 -0.00852 2.69199 R48 2.87933 0.00076 0.00027 0.00329 0.00356 2.88289 R49 2.92224 0.00081 -0.00014 0.00065 0.00055 2.92279 R50 2.06892 -0.00098 0.00032 -0.00261 -0.00229 2.06663 R51 2.69119 -0.00049 -0.00091 -0.00621 -0.00711 2.68409 R52 2.65606 0.00022 -0.00046 -0.00163 -0.00209 2.65397 R53 2.88942 -0.00101 0.00058 0.00270 0.00326 2.89268 R54 2.08044 -0.00073 -0.00005 -0.00381 -0.00386 2.07658 R55 2.67729 0.00051 0.00008 0.00249 0.00257 2.67987 R56 2.94746 -0.00101 -0.00185 -0.00662 -0.00846 2.93900 R57 2.07329 -0.00111 0.00040 -0.00260 -0.00220 2.07109 R58 2.67735 0.00041 -0.00057 -0.00105 -0.00162 2.67573 R59 2.05729 -0.00114 0.00020 -0.00265 -0.00245 2.05484 R60 2.71367 0.00081 -0.00051 0.00114 0.00064 2.71431 R61 1.84170 -0.00050 0.00008 -0.00024 -0.00015 1.84155 R62 1.83882 -0.00040 -0.00026 -0.00236 -0.00262 1.83620 R63 2.53151 -0.00179 -0.00005 -0.00710 -0.00715 2.52436 R64 2.29528 -0.00033 0.00010 -0.00026 -0.00016 2.29512 R65 2.72590 0.00016 -0.00021 0.00040 0.00019 2.72609 R66 2.06158 -0.00107 0.00019 -0.00343 -0.00324 2.05834 R67 2.06621 -0.00077 0.00020 -0.00191 -0.00171 2.06450 R68 2.06654 -0.00079 0.00014 -0.00253 -0.00239 2.06415 R69 2.95219 -0.00196 0.00028 -0.01023 -0.00996 2.94224 R70 2.07100 -0.00100 0.00041 -0.00192 -0.00151 2.06949 R71 2.66438 0.00089 -0.00050 -0.00047 -0.00101 2.66338 R72 2.89861 -0.00013 0.00051 0.00479 0.00530 2.90391 R73 2.93253 0.00051 0.00003 0.00554 0.00557 2.93810 R74 2.06875 -0.00138 0.00045 -0.00312 -0.00266 2.06609 R75 2.73414 0.00018 -0.00103 -0.00503 -0.00610 2.72804 R76 2.60111 -0.00001 -0.00013 -0.00137 -0.00150 2.59961 R77 2.90382 -0.00026 0.00073 0.00367 0.00445 2.90827 R78 2.07914 -0.00068 0.00017 -0.00184 -0.00167 2.07747 R79 2.69262 -0.00041 0.00006 -0.00037 -0.00032 2.69231 R80 2.89293 0.00025 -0.00061 -0.00367 -0.00425 2.88868 R81 2.07469 -0.00122 0.00028 -0.00306 -0.00278 2.07191 R82 2.67477 -0.00021 0.00048 0.00193 0.00240 2.67717 R83 2.07569 -0.00083 0.00000 -0.00418 -0.00418 2.07152 R84 1.84133 0.00023 0.00018 0.00242 0.00260 1.84394 R85 1.83597 0.00005 -0.00004 0.00004 0.00000 1.83598 R86 1.84968 0.00001 -0.00001 -0.00001 -0.00002 1.84966 R87 2.54525 0.00049 0.00043 0.00513 0.00556 2.55081 R88 2.29099 -0.00196 -0.00020 -0.00524 -0.00544 2.28555 R89 2.72233 -0.00027 -0.00023 -0.00224 -0.00247 2.71986 R90 2.06843 -0.00076 0.00019 -0.00183 -0.00164 2.06679 R91 2.06672 -0.00078 0.00019 -0.00199 -0.00180 2.06493 R92 2.06221 -0.00095 0.00024 -0.00240 -0.00216 2.06004 A1 2.19341 -0.00171 -0.00040 -0.01212 -0.01321 2.18021 A2 2.22006 -0.00796 -0.00193 -0.05858 -0.06150 2.15856 A3 1.86456 0.00955 0.00138 0.06380 0.06351 1.92807 A4 1.95989 -0.00073 -0.00321 -0.00681 -0.01001 1.94988 A5 1.93575 0.00229 0.00186 0.01045 0.01263 1.94838 A6 1.87289 0.00121 0.00190 -0.00351 -0.00198 1.87091 A7 1.81893 0.00055 0.00149 0.01251 0.01403 1.83296 A8 1.93245 0.00128 -0.00218 -0.01128 -0.01350 1.91895 A9 1.94530 -0.00474 0.00002 -0.00120 -0.00137 1.94393 A10 1.93883 -0.00046 0.00061 -0.00076 -0.00029 1.93854 A11 1.88545 -0.00060 -0.00090 -0.00507 -0.00589 1.87956 A12 1.95641 0.00113 -0.00067 -0.00087 -0.00154 1.95487 A13 1.88279 0.00076 -0.00026 0.00066 0.00034 1.88313 A14 1.94264 -0.00078 0.00056 0.00205 0.00275 1.94539 A15 1.85325 -0.00004 0.00061 0.00402 0.00459 1.85784 A16 1.92043 0.00037 -0.00187 -0.00155 -0.00368 1.91676 A17 1.88953 -0.00006 0.00031 -0.00208 -0.00151 1.88802 A18 1.92706 -0.00019 0.00030 0.00747 0.00755 1.93461 A19 1.89912 -0.00128 0.00174 -0.01317 -0.01135 1.88778 A20 1.90689 0.00091 -0.00020 0.00746 0.00731 1.91420 A21 1.92056 0.00022 -0.00025 0.00144 0.00116 1.92172 A22 2.09917 0.00102 -0.00010 0.01392 0.01415 2.11332 A23 2.11476 -0.00112 0.00034 -0.01575 -0.01565 2.09910 A24 2.06519 0.00005 0.00004 0.00246 0.00238 2.06757 A25 2.05105 -0.00032 0.00329 -0.00084 0.00259 2.05364 A26 2.02920 -0.00650 -0.00171 -0.00546 -0.00718 2.02202 A27 1.86784 -0.00041 0.00104 -0.00152 -0.00048 1.86735 A28 1.84600 -0.00048 -0.00044 -0.00220 -0.00264 1.84336 A29 2.09902 0.00058 0.00327 0.01330 0.01630 2.11532 A30 2.09898 -0.00248 -0.00226 -0.00947 -0.01200 2.08698 A31 2.08422 0.00196 -0.00156 -0.00442 -0.00625 2.07797 A32 2.08400 0.00637 0.00017 0.03674 0.03691 2.12091 A33 1.92822 0.00141 0.00350 0.01750 0.02090 1.94912 A34 1.82740 0.00056 -0.00115 0.00637 0.00515 1.83255 A35 1.93718 0.00071 0.00059 0.00362 0.00414 1.94132 A36 1.91828 -0.00056 -0.00141 -0.00304 -0.00456 1.91371 A37 1.92162 -0.00076 -0.00090 -0.00782 -0.00881 1.91281 A38 1.92933 -0.00130 -0.00061 -0.01599 -0.01662 1.91270 A39 1.88658 0.00005 0.00142 0.00277 0.00425 1.89083 A40 1.99378 -0.00154 0.00011 -0.00669 -0.00664 1.98713 A41 1.93434 0.00100 -0.00348 -0.01035 -0.01385 1.92049 A42 1.88169 0.00060 -0.00048 0.00341 0.00293 1.88462 A43 1.86125 0.00011 0.00183 0.01176 0.01360 1.87485 A44 1.90084 -0.00013 0.00082 0.00087 0.00153 1.90237 A45 1.91624 -0.00054 0.00000 -0.01022 -0.01021 1.90603 A46 1.87216 0.00167 0.00003 0.00191 0.00193 1.87409 A47 2.02830 0.00127 -0.00202 0.00938 0.00735 2.03565 A48 1.93985 -0.00109 0.00152 -0.00196 -0.00045 1.93940 A49 1.81716 -0.00038 0.00070 0.00152 0.00225 1.81940 A50 1.89063 -0.00112 -0.00009 -0.00090 -0.00101 1.88961 A51 1.91396 -0.00179 0.00099 -0.00841 -0.00742 1.90653 A52 1.92877 0.00018 -0.00041 0.00135 0.00093 1.92971 A53 1.93694 0.00118 -0.00042 0.00493 0.00443 1.94138 A54 1.86762 0.00088 0.00018 0.00391 0.00411 1.87173 A55 1.96229 0.00004 -0.00100 -0.00754 -0.00854 1.95376 A56 1.85225 -0.00043 0.00065 0.00633 0.00698 1.85923 A57 1.96032 0.00045 0.00004 0.00276 0.00280 1.96312 A58 1.84962 -0.00007 -0.00098 -0.01077 -0.01177 1.83785 A59 1.88039 0.00079 0.00250 -0.00009 0.00243 1.88282 A60 1.85949 0.00025 -0.00070 0.00510 0.00441 1.86390 A61 1.96298 -0.00158 -0.00062 -0.00124 -0.00188 1.96110 A62 1.94871 0.00024 -0.00032 0.00379 0.00346 1.95217 A63 1.91203 -0.00055 -0.00276 -0.01418 -0.01706 1.89497 A64 1.92078 -0.00111 0.00204 0.01594 0.01805 1.93882 A65 1.89895 0.00063 -0.00054 -0.00279 -0.00349 1.89546 A66 1.92836 0.00241 0.00031 0.00634 0.00670 1.93506 A67 1.89229 -0.00036 0.00109 -0.00669 -0.00564 1.88665 A68 1.91095 -0.00103 -0.00017 0.00089 0.00071 1.91167 A69 2.03699 -0.00016 0.00005 0.00048 0.00055 2.03754 A70 2.09824 0.00154 -0.00230 -0.00734 -0.00965 2.08859 A71 1.88428 0.00011 -0.00003 -0.00577 -0.00580 1.87848 A72 1.93477 -0.00210 -0.00165 -0.00639 -0.00805 1.92672 A73 2.02708 -0.00079 -0.00047 -0.00275 -0.00324 2.02383 A74 2.10751 -0.00054 0.00012 -0.00251 -0.00242 2.10508 A75 2.14854 0.00132 0.00035 0.00541 0.00572 2.15427 A76 1.93302 0.00079 -0.00065 0.00105 0.00039 1.93341 A77 1.86074 0.00045 -0.00139 -0.00224 -0.00363 1.85712 A78 1.94290 -0.00054 0.00281 0.00222 0.00487 1.94778 A79 1.98375 -0.00079 -0.00039 -0.00572 -0.00608 1.97766 A80 1.91284 -0.00015 0.00062 0.00398 0.00461 1.91745 A81 1.84989 0.00002 -0.00122 -0.00273 -0.00402 1.84587 A82 1.90995 0.00102 -0.00061 0.00439 0.00389 1.91385 A83 1.93776 -0.00027 -0.00052 -0.00501 -0.00547 1.93230 A84 1.96880 -0.00008 0.00113 0.00888 0.00997 1.97877 A85 1.85047 0.00089 0.00062 0.00888 0.00950 1.85997 A86 1.82154 0.00044 -0.00034 0.00436 0.00399 1.82553 A87 1.93518 -0.00032 -0.00045 -0.00149 -0.00195 1.93323 A88 1.95234 -0.00072 -0.00049 -0.01626 -0.01674 1.93561 A89 1.90969 0.00016 -0.00015 0.00100 0.00081 1.91049 A90 1.87615 -0.00007 0.00007 -0.00230 -0.00223 1.87392 A91 1.95972 0.00027 -0.00071 -0.00121 -0.00193 1.95779 A92 1.90172 -0.00013 0.00168 0.00522 0.00694 1.90866 A93 1.87744 -0.00041 0.00004 0.00492 0.00496 1.88240 A94 1.93857 0.00018 -0.00085 -0.00733 -0.00822 1.93036 A95 1.92717 -0.00091 -0.00035 -0.00061 -0.00104 1.92613 A96 1.91738 0.00014 0.00169 0.00664 0.00837 1.92576 A97 1.86042 0.00006 0.00121 0.00409 0.00531 1.86573 A98 1.88498 0.00035 -0.00120 -0.00203 -0.00322 1.88176 A99 1.94733 0.00025 -0.00032 -0.00195 -0.00226 1.94508 A100 1.92687 0.00010 -0.00096 -0.00594 -0.00696 1.91991 A101 1.91417 -0.00094 0.00208 -0.00609 -0.00393 1.91024 A102 1.89867 -0.00019 -0.00108 -0.00491 -0.00598 1.89269 A103 1.91860 0.00077 0.00042 0.00763 0.00800 1.92661 A104 1.92053 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1.01738 -0.00027 0.00173 -0.01645 -0.01472 1.00265 D158 3.10528 -0.00004 0.00222 -0.01753 -0.01529 3.08999 D159 0.86522 -0.00012 -0.00021 0.00058 0.00041 0.86562 D160 2.96725 -0.00003 -0.00080 0.00433 0.00352 2.97077 D161 -1.23621 -0.00035 0.00078 0.00950 0.01025 -1.22596 D162 -2.60114 0.00055 -0.01008 0.00832 -0.00171 -2.60285 D163 -0.50375 -0.00010 -0.00752 0.00525 -0.00225 -0.50600 D164 1.57853 -0.00023 -0.00913 0.00209 -0.00701 1.57152 D165 1.58524 0.00070 -0.01119 0.00184 -0.00932 1.57592 D166 -2.60056 0.00005 -0.00863 -0.00123 -0.00986 -2.61041 D167 -0.51828 -0.00008 -0.01024 -0.00439 -0.01462 -0.53290 D168 -0.53549 0.00019 -0.00900 0.01180 0.00280 -0.53269 D169 1.56189 -0.00046 -0.00644 0.00872 0.00227 1.56416 D170 -2.63901 -0.00058 -0.00805 0.00556 -0.00250 -2.64151 D171 2.60490 -0.00046 0.01973 -0.01659 0.00310 2.60800 D172 0.49973 0.00047 0.01957 -0.01732 0.00231 0.50205 D173 -1.59653 -0.00019 0.02195 -0.00947 0.01245 -1.58408 D174 2.77141 -0.00041 0.00067 -0.02531 -0.02463 2.74677 D175 -1.46020 -0.00006 0.00066 -0.02180 -0.02120 -1.48141 D176 0.69182 -0.00008 0.00116 -0.02527 -0.02405 0.66777 D177 3.10721 -0.00081 0.00285 -0.01400 -0.01121 3.09600 D178 0.00011 0.00070 -0.00265 0.00645 0.00386 0.00397 D179 -3.11418 0.00005 0.00084 -0.00266 -0.00182 -3.11599 D180 -1.02247 0.00001 0.00088 -0.00457 -0.00369 -1.02616 D181 1.08681 -0.00008 0.00069 -0.00682 -0.00614 1.08067 D182 -2.57392 0.00023 0.00068 0.01139 0.01206 -2.56186 D183 1.58853 0.00007 0.00140 0.02484 0.02625 1.61478 D184 -0.50770 0.00009 0.00025 0.01021 0.01046 -0.49724 D185 1.67432 0.00020 0.00025 0.00574 0.00603 1.68034 D186 -0.44642 0.00004 0.00097 0.01920 0.02021 -0.42621 D187 -2.54265 0.00006 -0.00018 0.00456 0.00443 -2.53822 D188 -0.52268 -0.00028 0.00041 0.00445 0.00487 -0.51781 D189 -2.64342 -0.00044 0.00113 0.01791 0.01906 -2.62436 D190 1.54354 -0.00042 -0.00002 0.00327 0.00327 1.54681 D191 -0.67256 0.00004 -0.00209 -0.02502 -0.02708 -0.69964 D192 -2.72669 -0.00040 -0.00223 -0.03185 -0.03405 -2.76074 D193 1.50589 -0.00092 -0.00021 -0.02151 -0.02169 1.48420 D194 -1.43498 0.00024 0.01322 0.05463 0.06783 -1.36715 D195 1.68381 -0.00016 0.00917 0.01910 0.02825 1.71206 D196 0.61103 -0.00007 0.01376 0.05660 0.07034 0.68137 D197 -2.55336 -0.00048 0.00970 0.02107 0.03076 -2.52260 D198 2.63680 0.00026 0.01272 0.05352 0.06627 2.70308 D199 -0.52759 -0.00014 0.00867 0.01799 0.02670 -0.50089 D200 1.70195 -0.00005 -0.00155 0.00487 0.00329 1.70524 D201 -0.39942 0.00005 -0.00158 0.00464 0.00304 -0.39637 D202 -2.48037 -0.00003 -0.00117 0.00913 0.00795 -2.47242 D203 -0.37568 0.00011 -0.00158 0.00227 0.00068 -0.37500 D204 -2.47704 0.00021 -0.00162 0.00204 0.00042 -2.47662 D205 1.72519 0.00013 -0.00120 0.00653 0.00533 1.73052 D206 -2.47317 -0.00020 -0.00278 -0.00386 -0.00665 -2.47982 D207 1.70865 -0.00010 -0.00282 -0.00409 -0.00690 1.70175 D208 -0.37230 -0.00018 -0.00240 0.00040 -0.00200 -0.37430 D209 1.12617 -0.00038 0.00232 0.01075 0.01300 1.13918 D210 -0.98123 -0.00012 0.00220 0.00897 0.01116 -0.97008 D211 -3.01603 -0.00055 0.00260 0.00623 0.00877 -3.00726 D212 0.59519 0.00004 0.00450 0.02772 0.03217 0.62736 D213 2.73265 -0.00023 0.00393 0.02203 0.02597 2.75862 D214 -1.51380 0.00016 0.00418 0.02865 0.03287 -1.48092 D215 -0.68956 0.00028 0.00085 -0.00019 0.00067 -0.68889 D216 1.31714 0.00030 0.00127 0.00641 0.00769 1.32484 D217 -2.96295 0.00024 0.00099 0.00349 0.00448 -2.95847 D218 1.40548 0.00019 0.00040 -0.00193 -0.00153 1.40395 D219 -2.87100 0.00021 0.00082 0.00468 0.00549 -2.86551 D220 -0.86791 0.00014 0.00054 0.00175 0.00228 -0.86563 D221 -2.77805 0.00005 0.00089 -0.00137 -0.00047 -2.77853 D222 -0.77135 0.00008 0.00132 0.00523 0.00655 -0.76480 D223 1.23174 0.00001 0.00103 0.00231 0.00334 1.23508 D224 -2.90004 0.00033 0.00358 0.08817 0.09175 -2.80828 D225 -0.78042 0.00053 0.00351 0.08989 0.09339 -0.68702 D226 1.31419 0.00033 0.00426 0.09260 0.09686 1.41104 D227 -0.93827 0.00003 -0.00064 -0.00987 -0.01049 -0.94876 D228 1.11756 -0.00009 -0.00069 -0.00911 -0.00983 1.10772 D229 -3.07443 -0.00012 -0.00042 -0.00008 -0.00046 -3.07489 D230 -2.95015 0.00019 -0.00112 -0.01289 -0.01399 -2.96415 D231 -0.89433 0.00007 -0.00117 -0.01213 -0.01334 -0.90767 D232 1.19687 0.00004 -0.00090 -0.00311 -0.00397 1.19290 D233 1.29452 0.00032 -0.00133 -0.01328 -0.01460 1.27992 D234 -2.93284 0.00020 -0.00138 -0.01252 -0.01394 -2.94678 D235 -0.84164 0.00017 -0.00111 -0.00350 -0.00457 -0.84622 D236 1.14833 0.00026 -0.00036 0.01856 0.01818 1.16651 D237 -1.07285 0.00015 0.00022 0.02432 0.02455 -1.04830 D238 -3.11866 0.00015 -0.00027 0.01833 0.01806 -3.10060 D239 3.09998 -0.00023 -0.00076 -0.01268 -0.01344 3.08654 D240 -0.01928 0.00019 0.00320 0.02212 0.02532 0.00604 D241 -1.06158 0.00004 0.00209 0.00777 0.00986 -1.05172 D242 1.04428 0.00002 0.00240 0.00913 0.01153 1.05582 D243 3.13424 -0.00006 0.00213 0.00704 0.00916 -3.13978 Item Value Threshold Converged? Maximum Force 0.009553 0.000450 NO RMS Force 0.001120 0.000300 NO Maximum Displacement 0.970390 0.001800 NO RMS Displacement 0.127482 0.001200 NO Predicted change in Energy=-2.280648D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 13:44:51 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.997273 -0.493801 -0.098568 2 6 0 5.406642 0.709128 1.232873 3 6 0 5.683054 1.906606 0.328947 4 6 0 5.890748 1.463672 -1.125270 5 6 0 6.817953 0.285419 -1.170631 6 1 0 6.610476 2.376525 0.673356 7 1 0 4.914495 1.148947 -1.531988 8 1 0 7.281167 0.028239 -2.117141 9 1 0 5.383205 0.995310 2.287517 10 8 0 6.439803 -0.271002 1.138434 11 8 0 4.151079 0.175078 0.848694 12 8 0 4.670791 2.894075 0.430942 13 1 0 3.818754 2.426285 0.453231 14 8 0 6.425896 2.523801 -1.905126 15 1 0 5.839597 3.284417 -1.750523 16 6 0 7.619761 -1.864741 -0.156849 17 8 0 8.883865 -2.036913 -0.571733 18 8 0 6.941171 -2.844134 0.094521 19 6 0 9.783493 -0.919127 -0.735888 20 1 0 9.704429 -0.213286 0.092129 21 1 0 10.781780 -1.359592 -0.748488 22 1 0 9.600650 -0.399575 -1.678714 23 6 0 2.401210 -0.479181 2.378118 24 6 0 1.420480 -0.706790 0.154178 25 6 0 1.957633 -2.139335 0.107467 26 6 0 3.383392 -2.175036 0.742607 27 6 0 3.670754 -0.925434 1.637115 28 1 0 2.175926 -1.221815 3.156063 29 1 0 2.054995 -2.479021 -0.925920 30 1 0 3.382255 -3.050660 1.410176 31 1 0 4.427959 -1.176497 2.382518 32 1 0 2.135382 -0.038253 -0.334372 33 8 0 1.248057 -0.359287 1.533072 34 8 0 0.210288 -0.466514 -0.514678 35 8 0 1.066280 -3.045531 0.749450 36 1 0 0.871862 -2.690883 1.632702 37 8 0 4.314770 -2.312542 -0.297332 38 1 0 5.192672 -2.573189 0.061131 39 6 0 2.648169 0.868947 3.084530 40 8 0 1.776771 1.835342 2.814537 41 8 0 3.587014 1.008100 3.837001 42 6 0 -2.017710 0.324143 0.071484 43 6 0 -3.658683 -0.760671 -1.299697 44 6 0 -3.131218 -2.064111 -0.655475 45 6 0 -1.601188 -2.072812 -0.701273 46 6 0 -1.029215 -0.864236 0.093078 47 1 0 -2.681109 0.191407 0.936182 48 1 0 -3.518196 -2.903607 -1.249637 49 1 0 -1.211617 -2.989391 -0.243802 50 1 0 -0.869387 -1.143319 1.131802 51 1 0 -3.750189 -0.874417 -2.383522 52 8 0 -2.785152 0.346142 -1.128459 53 8 0 -4.911304 -0.505012 -0.718332 54 8 0 -3.526302 -2.188744 0.700790 55 1 0 -4.486323 -2.024286 0.732036 56 8 0 -1.229967 -2.017312 -2.066552 57 1 0 -0.380301 -1.547059 -2.099502 58 6 0 -1.340604 1.676361 0.272405 59 8 0 -1.796100 2.616447 -0.560187 60 8 0 -0.513649 1.881682 1.137890 61 6 0 -1.239754 3.935862 -0.385042 62 1 0 -1.744568 4.557892 -1.123052 63 1 0 -1.431825 4.296188 0.628271 64 1 0 -0.162199 3.917174 -0.562926 65 6 0 -7.284498 -0.104826 -0.923087 66 6 0 -6.756995 1.339189 0.928861 67 6 0 -5.686461 2.142475 0.137649 68 6 0 -5.677616 1.744388 -1.348935 69 6 0 -5.873391 0.234630 -1.486720 70 1 0 -7.994481 -0.082888 -1.756603 71 1 0 -4.699741 1.937009 0.576668 72 1 0 -6.552679 2.218145 -1.809290 73 1 0 -5.802565 -0.077935 -2.535022 74 1 0 -6.305395 0.484051 1.438921 75 8 0 -7.753073 0.842084 0.009759 76 8 0 -7.377838 2.112836 1.881988 77 1 0 -7.457836 3.006825 1.499224 78 8 0 -5.987385 3.529376 0.263114 79 1 0 -5.521205 3.982823 -0.458679 80 8 0 -4.558455 2.287171 -2.027094 81 1 0 -3.749634 1.863682 -1.674227 82 6 0 -7.295906 -1.527963 -0.343486 83 8 0 -7.387311 -2.427825 -1.345449 84 8 0 -7.172540 -1.819755 0.823748 85 1 0 1.059773 1.504775 2.224970 86 6 0 -7.336879 -3.809812 -0.946546 87 1 0 -6.391608 -4.028607 -0.441798 88 1 0 -8.164141 -4.042071 -0.271480 89 1 0 -7.421220 -4.383810 -1.869471 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1279111 0.0241733 0.0225101 Leave Link 202 at Thu Mar 27 13:44:51 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7844.9194055192 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 13:44:51 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= 841 RedAO= T EigKep= 1.02D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 749 749 749 749 749 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 13:44:53 2014, MaxMem= 1048576000 cpu: 20.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 13:44:53 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.010907 0.008730 0.010206 Rot= 0.999999 -0.000189 0.001084 -0.000210 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= -2856.86289353664 Leave Link 401 at Thu Mar 27 13:44:59 2014, MaxMem= 1048576000 cpu: 43.9 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.91414016544 DIIS: error= 3.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.91414016544 IErMin= 1 ErrMin= 3.87D-03 ErrMax= 3.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-02 BMatP= 2.68D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.87D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.410 Goal= None Shift= 0.000 GapD= 1.410 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.47D-04 MaxDP=3.20D-02 OVMax= 3.90D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.47D-04 CP: 9.99D-01 E= -2856.96523453181 Delta-E= -0.051094366372 Rises=F Damp=F DIIS: error= 7.32D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96523453181 IErMin= 2 ErrMin= 7.32D-04 ErrMax= 7.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-04 BMatP= 2.68D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.32D-03 Coeff-Com: -0.351D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.349D-01 0.103D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.41D-05 MaxDP=1.05D-02 DE=-5.11D-02 OVMax= 1.76D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.15D-05 CP: 9.99D-01 1.06D+00 E= -2856.96433999741 Delta-E= 0.000894534405 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96523453181 IErMin= 2 ErrMin= 7.32D-04 ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-03 BMatP= 8.82D-04 IDIUse=3 WtCom= 2.12D-01 WtEn= 7.88D-01 Coeff-Com: -0.508D-01 0.683D+00 0.367D+00 Coeff-En: 0.000D+00 0.662D+00 0.338D+00 Coeff: -0.108D-01 0.666D+00 0.345D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.43D-05 MaxDP=7.69D-03 DE= 8.95D-04 OVMax= 1.32D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.33D-05 CP: 9.99D-01 1.08D+00 4.04D-01 E= -2856.96626660720 Delta-E= -0.001926609792 Rises=F Damp=F DIIS: error= 2.76D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96626660720 IErMin= 4 ErrMin= 2.76D-04 ErrMax= 2.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-05 BMatP= 8.82D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 Coeff-Com: -0.220D-01 0.235D+00 0.182D+00 0.605D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.219D-01 0.235D+00 0.181D+00 0.606D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=2.05D-03 DE=-1.93D-03 OVMax= 2.18D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 9.35D-06 CP: 9.99D-01 1.09D+00 4.51D-01 7.76D-01 E= -2856.96631122744 Delta-E= -0.000044620243 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96631122744 IErMin= 5 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 6.29D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.610D-02 0.480D-01 0.617D-01 0.374D+00 0.522D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.133D+00 0.867D+00 Coeff: -0.609D-02 0.479D-01 0.617D-01 0.374D+00 0.523D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.31D-06 MaxDP=8.16D-04 DE=-4.46D-05 OVMax= 5.43D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96651995877 Delta-E= -0.000208731330 Rises=F Damp=F DIIS: error= 6.39D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96651995877 IErMin= 1 ErrMin= 6.39D-05 ErrMax= 6.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-06 BMatP= 8.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.31D-06 MaxDP=8.16D-04 DE=-2.09D-04 OVMax= 4.49D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -2856.96652517896 Delta-E= -0.000005220187 Rises=F Damp=F DIIS: error= 5.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96652517896 IErMin= 2 ErrMin= 5.23D-05 ErrMax= 5.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-06 BMatP= 8.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D+00 0.694D+00 Coeff: 0.306D+00 0.694D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.54D-06 MaxDP=6.05D-04 DE=-5.22D-06 OVMax= 5.87D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.53D-06 CP: 1.00D+00 9.93D-01 E= -2856.96652456825 Delta-E= 0.000000610706 Rises=F Damp=F DIIS: error= 6.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96652517896 IErMin= 2 ErrMin= 5.23D-05 ErrMax= 6.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-06 BMatP= 2.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-02 0.531D+00 0.465D+00 Coeff: 0.426D-02 0.531D+00 0.465D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=3.79D-04 DE= 6.11D-07 OVMax= 3.98D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.92D-07 CP: 1.00D+00 1.01D+00 4.95D-01 E= -2856.96652736533 Delta-E= -0.000002797082 Rises=F Damp=F DIIS: error= 9.51D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96652736533 IErMin= 4 ErrMin= 9.51D-06 ErrMax= 9.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-08 BMatP= 2.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-02 0.311D+00 0.287D+00 0.407D+00 Coeff: -0.506D-02 0.311D+00 0.287D+00 0.407D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=4.87D-05 DE=-2.80D-06 OVMax= 7.68D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.80D-07 CP: 1.00D+00 1.01D+00 4.93D-01 5.12D-01 E= -2856.96652743402 Delta-E= -0.000000068690 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96652743402 IErMin= 5 ErrMin= 1.63D-06 ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-09 BMatP= 9.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-02 0.137D+00 0.128D+00 0.227D+00 0.511D+00 Coeff: -0.311D-02 0.137D+00 0.128D+00 0.227D+00 0.511D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.63D-08 MaxDP=1.11D-05 DE=-6.87D-08 OVMax= 1.44D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.40D-08 CP: 1.00D+00 1.01D+00 4.92D-01 5.24D-01 7.74D-01 E= -2856.96652743678 Delta-E= -0.000000002759 Rises=F Damp=F DIIS: error= 4.13D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96652743678 IErMin= 6 ErrMin= 4.13D-07 ErrMax= 4.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-10 BMatP= 3.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.350D-01 0.334D-01 0.703D-01 0.268D+00 0.594D+00 Coeff: -0.102D-02 0.350D-01 0.334D-01 0.703D-01 0.268D+00 0.594D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=4.23D-06 DE=-2.76D-09 OVMax= 9.02D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.56D-08 CP: 1.00D+00 1.01D+00 4.92D-01 5.32D-01 8.29D-01 CP: 8.15D-01 E= -2856.96652743705 Delta-E= -0.000000000269 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96652743705 IErMin= 7 ErrMin= 2.08D-07 ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-11 BMatP= 3.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-04-0.433D-02-0.358D-02 0.897D-03 0.714D-01 0.380D+00 Coeff-Com: 0.556D+00 Coeff: -0.506D-04-0.433D-02-0.358D-02 0.897D-03 0.714D-01 0.380D+00 Coeff: 0.556D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=1.55D-06 DE=-2.69D-10 OVMax= 4.70D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.74D-09 CP: 1.00D+00 1.01D+00 4.93D-01 5.36D-01 8.46D-01 CP: 8.95D-01 6.49D-01 E= -2856.96652743698 Delta-E= 0.000000000067 Rises=F Damp=F DIIS: error= 6.05D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96652743705 IErMin= 8 ErrMin= 6.05D-08 ErrMax= 6.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-12 BMatP= 8.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03-0.736D-02-0.673D-02-0.920D-02 0.478D-02 0.138D+00 Coeff-Com: 0.318D+00 0.562D+00 Coeff: 0.111D-03-0.736D-02-0.673D-02-0.920D-02 0.478D-02 0.138D+00 Coeff: 0.318D+00 0.562D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.41D-09 MaxDP=4.11D-07 DE= 6.73D-11 OVMax= 8.88D-07 SCF Done: E(RB3LYP) = -2856.96652744 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0086 KE= 2.832548467228D+03 PE=-2.238184350442D+04 EE= 8.847409104236D+03 Leave Link 502 at Thu Mar 27 13:48:25 2014, MaxMem= 1048576000 cpu: 1639.7 (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 Thu Mar 27 13:48:25 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 13:48:25 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 Thu Mar 27 13:49:22 2014, MaxMem= 1048576000 cpu: 452.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.19553813D+00 5.98030860D-02-1.70851598D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001585726 -0.000435756 0.000297653 2 6 -0.001464537 -0.001471186 0.001642455 3 6 -0.000355762 0.000624229 -0.000680041 4 6 0.000084351 0.000352033 0.000175124 5 6 0.002546067 0.000173926 0.000594730 6 1 0.000152160 0.000241080 -0.000350386 7 1 -0.000605414 -0.000184008 -0.000102031 8 1 -0.000477321 0.000108380 -0.000608938 9 1 0.000781558 -0.001102043 -0.000226599 10 8 0.000620909 -0.001121703 0.000010025 11 8 0.002512004 0.001236073 -0.003246164 12 8 0.000328567 0.000105223 -0.000370487 13 1 -0.000132268 0.000090808 0.000009935 14 8 0.000141025 -0.000180134 0.000482168 15 1 -0.000075276 -0.000055193 -0.000138135 16 6 -0.000785049 -0.000876576 -0.006402226 17 8 -0.001911867 0.004028554 0.001098701 18 8 0.006384620 -0.000897428 0.004876682 19 6 0.000817656 -0.001598048 0.000359436 20 1 -0.001004081 0.000422350 0.001124974 21 1 -0.000595427 -0.000265006 -0.000037771 22 1 -0.000514875 -0.000547445 -0.000439340 23 6 0.000993933 0.000390336 -0.000364119 24 6 0.001690375 -0.001104494 -0.000360809 25 6 0.001676083 0.000392383 0.000833165 26 6 0.000288136 0.000404984 -0.001850869 27 6 -0.000962735 0.000416446 0.001488973 28 1 -0.000025835 0.000280060 0.000653855 29 1 -0.000411322 -0.000264107 0.000129005 30 1 0.000279274 -0.000025185 0.000431446 31 1 -0.000170737 -0.000556744 0.000676338 32 1 0.000309599 0.000702544 0.000502732 33 8 0.001414456 -0.000436626 0.000931743 34 8 0.000302039 -0.000173190 0.000404551 35 8 0.000664707 0.000161898 -0.000402831 36 1 -0.000297555 -0.000022867 -0.000245446 37 8 -0.002959317 -0.000092083 0.001969516 38 1 -0.001892428 0.001114589 -0.002350454 39 6 -0.001630415 -0.002545080 0.001537835 40 8 -0.000018945 0.001052076 0.000221230 41 8 0.000242959 0.000569617 0.000110393 42 6 -0.000562845 0.000121012 0.001936875 43 6 -0.000346101 -0.000745686 -0.001017550 44 6 0.000910653 0.000462826 0.000479087 45 6 -0.000253712 -0.001702032 0.000575422 46 6 -0.001086101 0.000208880 -0.000174626 47 1 -0.001627413 -0.000041262 -0.000192230 48 1 0.000824812 -0.000213990 -0.000978163 49 1 -0.001739008 0.000183259 0.000750300 50 1 0.000458863 0.000083887 -0.000352764 51 1 0.000165715 0.000139366 0.000148174 52 8 0.004106380 -0.000212801 -0.000413039 53 8 -0.000937401 -0.002866977 0.000431011 54 8 0.000591082 0.000416313 -0.000198492 55 1 0.000819362 0.000661950 0.000996054 56 8 -0.002721647 -0.000122905 -0.002257826 57 1 0.000424476 0.000546132 0.000617455 58 6 0.001625945 -0.001685586 -0.000590874 59 8 -0.000050816 -0.000538414 0.000591847 60 8 -0.001669691 0.001959831 0.000098805 61 6 -0.000018759 0.000508573 0.000299620 62 1 0.000056485 -0.000040335 -0.000053405 63 1 -0.000045610 -0.000054824 -0.000130749 64 1 -0.000016614 -0.000026746 -0.000169120 65 6 -0.003035553 -0.000867119 0.000702961 66 6 0.002714219 -0.000075817 0.001423774 67 6 -0.000258499 -0.000348319 -0.000466247 68 6 0.001188253 0.003111575 0.000060226 69 6 -0.000514967 -0.001366984 0.000702685 70 1 0.000300737 0.000787125 0.000189261 71 1 -0.000046228 0.000159840 -0.000420294 72 1 -0.000156728 -0.000171040 0.000327535 73 1 -0.000014041 0.000488832 -0.000466790 74 1 0.000079127 0.000393586 -0.000501702 75 8 -0.001876698 0.000859967 -0.000386353 76 8 -0.001719958 0.000840309 -0.000790581 77 1 0.000212340 -0.000385917 0.000757687 78 8 -0.000276814 0.000080633 -0.000320008 79 1 0.000330240 -0.000499767 -0.000082417 80 8 -0.002782159 0.000294894 -0.000621620 81 1 -0.000267731 0.000236345 -0.000016757 82 6 0.005862158 -0.000068361 -0.003190512 83 8 -0.001602698 0.000673856 0.000357566 84 8 -0.001475046 -0.000223335 0.000980094 85 1 -0.000099111 0.000390601 -0.001157534 86 6 0.000117269 -0.000368997 -0.000063128 87 1 -0.000092897 -0.000008334 0.000006551 88 1 0.000113897 0.000067307 0.000117622 89 1 0.000039247 0.000045962 0.000076152 ------------------------------------------------------------------- Cartesian Forces: Max 0.006402226 RMS 0.001252949 Leave Link 716 at Thu Mar 27 13:49:22 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 0.010422525 RMS 0.001736866 Search for a local minimum. Step number 30 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17369D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 30 DE= -2.57D-05 DEPred=-2.28D-03 R= 1.13D-02 Trust test= 1.13D-02 RLast= 4.77D-01 DXMaxT set to 9.82D-01 ITU= -1 1 1 1 1 1 1 0 1 0 0 0 -1 0 -1 1 1 0 1 0 ITU= 0 1 0 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00061 0.00234 0.00334 0.00369 0.00387 Eigenvalues --- 0.00542 0.00567 0.00592 0.00618 0.00653 Eigenvalues --- 0.00784 0.00856 0.00961 0.00993 0.01141 Eigenvalues --- 0.01254 0.01280 0.01299 0.01312 0.01362 Eigenvalues --- 0.01391 0.01454 0.01474 0.01532 0.01560 Eigenvalues --- 0.01573 0.01603 0.01630 0.01660 0.01734 Eigenvalues --- 0.01902 0.02022 0.02118 0.02151 0.02198 Eigenvalues --- 0.02448 0.02599 0.02732 0.02939 0.03063 Eigenvalues --- 0.03086 0.03224 0.03261 0.03414 0.03562 Eigenvalues --- 0.03723 0.03848 0.04015 0.04131 0.04143 Eigenvalues --- 0.04330 0.04368 0.04515 0.04537 0.04610 Eigenvalues --- 0.04758 0.04874 0.04922 0.04950 0.04957 Eigenvalues --- 0.05020 0.05140 0.05164 0.05265 0.05312 Eigenvalues --- 0.05391 0.05416 0.05462 0.05620 0.05723 Eigenvalues --- 0.05908 0.05933 0.06021 0.06061 0.06231 Eigenvalues --- 0.06316 0.06480 0.06656 0.06765 0.06856 Eigenvalues --- 0.06899 0.06968 0.07002 0.07090 0.07135 Eigenvalues --- 0.07311 0.07480 0.07561 0.07664 0.07887 Eigenvalues --- 0.07977 0.08328 0.08802 0.09426 0.09459 Eigenvalues --- 0.09617 0.09777 0.10064 0.10225 0.10263 Eigenvalues --- 0.10630 0.10670 0.10715 0.10755 0.10967 Eigenvalues --- 0.11397 0.12023 0.12516 0.12562 0.13141 Eigenvalues --- 0.14397 0.15639 0.15812 0.15872 0.15898 Eigenvalues --- 0.15948 0.15987 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16021 0.16034 0.16061 0.16083 0.16133 Eigenvalues --- 0.16228 0.16461 0.16563 0.16701 0.17277 Eigenvalues --- 0.17316 0.18162 0.18325 0.18721 0.19023 Eigenvalues --- 0.19387 0.19579 0.19901 0.20190 0.20243 Eigenvalues --- 0.20592 0.20858 0.20890 0.20985 0.21705 Eigenvalues --- 0.22448 0.23531 0.23919 0.24204 0.24419 Eigenvalues --- 0.24870 0.24987 0.25002 0.25016 0.25129 Eigenvalues --- 0.25163 0.25570 0.25834 0.25871 0.26351 Eigenvalues --- 0.26695 0.26789 0.27122 0.27394 0.27610 Eigenvalues --- 0.27618 0.27821 0.28004 0.28174 0.28213 Eigenvalues --- 0.28388 0.29024 0.29774 0.30380 0.30427 Eigenvalues --- 0.30448 0.30506 0.30564 0.30606 0.30626 Eigenvalues --- 0.30664 0.30711 0.30752 0.30772 0.30874 Eigenvalues --- 0.30922 0.30989 0.31039 0.31078 0.31133 Eigenvalues --- 0.31271 0.31314 0.31554 0.31631 0.31694 Eigenvalues --- 0.31771 0.31852 0.31922 0.31929 0.31944 Eigenvalues --- 0.31955 0.32190 0.32547 0.32720 0.33540 Eigenvalues --- 0.34814 0.36204 0.37167 0.37442 0.37859 Eigenvalues --- 0.38708 0.38978 0.39991 0.40518 0.40733 Eigenvalues --- 0.40910 0.41155 0.41214 0.41256 0.41934 Eigenvalues --- 0.42082 0.42411 0.42763 0.42942 0.43058 Eigenvalues --- 0.43618 0.43700 0.43834 0.44019 0.44135 Eigenvalues --- 0.44474 0.45898 0.46788 0.47538 0.51221 Eigenvalues --- 0.51370 0.52101 0.52554 0.52997 0.53303 Eigenvalues --- 0.53543 0.53651 0.53761 0.53828 0.53866 Eigenvalues --- 0.54081 0.54113 0.54250 0.54803 0.56784 Eigenvalues --- 0.60667 0.75134 0.88013 0.90034 0.90292 Eigenvalues --- 0.90647 RFO step: Lambda=-2.39715953D-03 EMin= 6.11523786D-04 Quartic linear search produced a step of -0.48757. Iteration 1 RMS(Cart)= 0.10402259 RMS(Int)= 0.00292909 Iteration 2 RMS(Cart)= 0.00674036 RMS(Int)= 0.00010055 Iteration 3 RMS(Cart)= 0.00005233 RMS(Int)= 0.00009573 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009573 ITry= 1 IFail=0 DXMaxC= 7.17D-01 DCOld= 1.00D+10 DXMaxT= 9.82D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52733 0.00020 -0.00455 0.00489 0.00030 2.52763 R2 2.59835 -0.00017 0.00130 -0.00413 -0.00285 2.59550 R3 2.84739 0.00073 0.00639 -0.00500 0.00139 2.84878 R4 2.88296 0.00077 0.00141 -0.00025 0.00130 2.88425 R5 2.06553 -0.00053 0.00162 -0.00218 -0.00056 2.06497 R6 2.69708 0.00233 0.00830 -0.00492 0.00336 2.70044 R7 2.67864 0.00145 -0.00685 0.00061 -0.00623 2.67241 R8 2.89940 0.00020 0.00093 -0.00259 -0.00171 2.89769 R9 2.06970 0.00012 0.00111 -0.00152 -0.00041 2.06930 R10 2.67927 -0.00003 0.00095 -0.00104 -0.00009 2.67917 R11 2.83462 0.00090 0.00201 -0.00156 0.00045 2.83507 R12 2.08517 0.00063 0.00124 -0.00099 0.00025 2.08542 R13 2.68476 -0.00034 0.00100 -0.00130 -0.00029 2.68447 R14 2.04980 0.00030 0.00142 -0.00125 0.00017 2.04997 R15 2.71454 0.00165 0.00458 -0.00232 0.00226 2.71680 R16 1.83731 0.00007 -0.00020 0.00025 0.00005 1.83735 R17 1.83817 -0.00002 -0.00006 0.00028 0.00022 1.83840 R18 2.53514 -0.00393 -0.00439 0.00207 -0.00232 2.53282 R19 2.30119 -0.00183 -0.00103 -0.00153 -0.00256 2.29863 R20 2.72915 -0.00246 0.00062 -0.00262 -0.00200 2.72715 R21 2.06151 0.00120 0.00368 -0.00219 0.00148 2.06300 R22 2.06209 -0.00044 -0.00037 -0.00103 -0.00141 2.06069 R23 2.06343 0.00021 0.00025 -0.00029 -0.00004 2.06339 R24 2.90303 0.00148 0.00064 -0.00072 -0.00008 2.90295 R25 2.07651 0.00028 0.00216 -0.00215 0.00001 2.07653 R26 2.71111 -0.00015 -0.00105 -0.00060 -0.00166 2.70945 R27 2.91377 -0.00039 -0.00088 -0.00012 -0.00101 2.91276 R28 2.89252 -0.00052 -0.00049 -0.00071 -0.00120 2.89132 R29 2.06725 0.00041 0.00162 -0.00181 -0.00019 2.06706 R30 2.70689 -0.00002 -0.00378 0.00306 -0.00074 2.70615 R31 2.65213 0.00388 0.00664 -0.00435 0.00229 2.65442 R32 2.95031 -0.00118 -0.00110 -0.00061 -0.00170 2.94861 R33 2.06383 -0.00007 0.00102 -0.00201 -0.00099 2.06284 R34 2.69101 -0.00061 -0.00111 0.00017 -0.00093 2.69008 R35 2.95440 0.00078 0.00186 -0.00446 -0.00260 2.95180 R36 2.08073 0.00028 0.00103 -0.00084 0.00020 2.08093 R37 2.65091 -0.00303 0.00012 -0.00227 -0.00215 2.64876 R38 2.06319 0.00047 0.00111 -0.00092 0.00019 2.06338 R39 2.71485 0.00297 0.00397 -0.00248 0.00149 2.71634 R40 1.83577 -0.00017 -0.00048 0.00004 -0.00044 1.83532 R41 1.85842 -0.00284 -0.00100 -0.00145 -0.00245 1.85597 R42 2.51138 0.00131 0.00002 0.00090 0.00092 2.51231 R43 2.28884 0.00032 0.00101 -0.00177 -0.00076 2.28808 R44 1.86208 0.00063 -0.00018 0.00080 0.00062 1.86269 R45 2.92134 0.00217 -0.00084 0.00258 0.00174 2.92308 R46 2.07476 0.00084 0.00171 -0.00136 0.00035 2.07511 R47 2.69199 0.00132 0.00416 -0.00246 0.00172 2.69371 R48 2.88289 0.00007 -0.00174 0.00207 0.00034 2.88323 R49 2.92279 -0.00008 -0.00027 0.00031 0.00002 2.92281 R50 2.06663 -0.00018 0.00111 -0.00168 -0.00057 2.06606 R51 2.68409 0.00210 0.00346 -0.00187 0.00160 2.68568 R52 2.65397 0.00333 0.00102 0.00033 0.00135 2.65532 R53 2.89268 -0.00311 -0.00159 -0.00324 -0.00483 2.88785 R54 2.07658 0.00040 0.00188 -0.00155 0.00033 2.07691 R55 2.67987 0.00027 -0.00126 0.00122 -0.00003 2.67983 R56 2.93900 0.00121 0.00412 -0.00098 0.00313 2.94213 R57 2.07109 -0.00046 0.00107 -0.00212 -0.00105 2.07004 R58 2.67573 0.00100 0.00079 0.00015 0.00094 2.67667 R59 2.05484 -0.00029 0.00119 -0.00179 -0.00060 2.05424 R60 2.71431 0.00487 -0.00031 0.00159 0.00128 2.71558 R61 1.84155 -0.00066 0.00008 -0.00024 -0.00017 1.84138 R62 1.83620 0.00061 0.00128 -0.00057 0.00071 1.83691 R63 2.52436 -0.00043 0.00349 -0.00269 0.00079 2.52515 R64 2.29512 -0.00073 0.00008 -0.00055 -0.00047 2.29465 R65 2.72609 0.00034 -0.00009 0.00037 0.00027 2.72637 R66 2.05834 -0.00002 0.00158 -0.00196 -0.00038 2.05796 R67 2.06450 -0.00013 0.00083 -0.00137 -0.00054 2.06397 R68 2.06415 0.00001 0.00117 -0.00141 -0.00025 2.06390 R69 2.94224 -0.00017 0.00486 -0.00398 0.00087 2.94311 R70 2.06949 -0.00032 0.00074 -0.00201 -0.00128 2.06822 R71 2.66338 0.00076 0.00049 0.00081 0.00132 2.66469 R72 2.90391 -0.00079 -0.00258 0.00104 -0.00154 2.90236 R73 2.93810 0.00000 -0.00272 0.00175 -0.00096 2.93714 R74 2.06609 -0.00051 0.00130 -0.00251 -0.00121 2.06488 R75 2.72804 0.00091 0.00297 -0.00109 0.00190 2.72994 R76 2.59961 0.00092 0.00073 -0.00022 0.00052 2.60013 R77 2.90827 -0.00046 -0.00217 0.00032 -0.00186 2.90640 R78 2.07747 -0.00024 0.00081 -0.00137 -0.00056 2.07691 R79 2.69231 -0.00045 0.00015 -0.00055 -0.00040 2.69191 R80 2.88868 0.00308 0.00207 -0.00013 0.00194 2.89061 R81 2.07191 -0.00009 0.00136 -0.00224 -0.00088 2.07102 R82 2.67717 -0.00190 -0.00117 0.00017 -0.00100 2.67617 R83 2.07152 0.00030 0.00204 -0.00166 0.00038 2.07190 R84 1.84394 -0.00067 -0.00127 0.00048 -0.00079 1.84315 R85 1.83598 -0.00002 0.00000 0.00002 0.00002 1.83600 R86 1.84966 -0.00033 0.00001 0.00004 0.00005 1.84971 R87 2.55081 -0.00055 -0.00271 0.00074 -0.00197 2.54883 R88 2.28555 0.00085 0.00265 -0.00190 0.00075 2.28630 R89 2.71986 0.00029 0.00120 -0.00043 0.00078 2.72064 R90 2.06679 -0.00008 0.00080 -0.00141 -0.00061 2.06618 R91 2.06493 -0.00003 0.00088 -0.00132 -0.00045 2.06448 R92 2.06004 -0.00009 0.00105 -0.00168 -0.00063 2.05941 A1 2.18021 -0.00114 0.00644 -0.00376 0.00275 2.18296 A2 2.15856 0.00141 0.02999 -0.02197 0.00831 2.16687 A3 1.92807 0.00030 -0.03097 0.02545 -0.00498 1.92309 A4 1.94988 0.00296 0.00488 -0.00142 0.00349 1.95337 A5 1.94838 -0.00157 -0.00616 0.00680 0.00038 1.94875 A6 1.87091 -0.00859 0.00097 -0.00994 -0.00877 1.86214 A7 1.83296 -0.00247 -0.00684 0.00490 -0.00190 1.83106 A8 1.91895 -0.00021 0.00658 -0.00082 0.00577 1.92472 A9 1.94393 0.01042 0.00067 0.00081 0.00156 1.94549 A10 1.93854 -0.00010 0.00014 -0.00351 -0.00344 1.93510 A11 1.87956 0.00135 0.00287 0.00078 0.00364 1.88320 A12 1.95487 -0.00094 0.00075 0.00049 0.00129 1.95616 A13 1.88313 -0.00128 -0.00017 -0.00026 -0.00038 1.88275 A14 1.94539 0.00107 -0.00134 0.00034 -0.00099 1.94440 A15 1.85784 -0.00012 -0.00224 0.00243 0.00018 1.85802 A16 1.91676 -0.00092 0.00179 -0.00893 -0.00715 1.90961 A17 1.88802 0.00085 0.00073 0.00216 0.00282 1.89084 A18 1.93461 -0.00031 -0.00368 0.00116 -0.00242 1.93218 A19 1.88778 0.00157 0.00553 0.00373 0.00926 1.89704 A20 1.91420 -0.00101 -0.00356 -0.00003 -0.00361 1.91059 A21 1.92172 -0.00011 -0.00057 0.00196 0.00139 1.92312 A22 2.11332 0.00082 -0.00690 0.00534 -0.00180 2.11151 A23 2.09910 0.00000 0.00763 -0.00296 0.00474 2.10385 A24 2.06757 -0.00069 -0.00116 -0.00054 -0.00168 2.06589 A25 2.05364 0.00142 -0.00126 0.00245 0.00097 2.05460 A26 2.02202 0.00932 0.00350 -0.00708 -0.00358 2.01844 A27 1.86735 0.00026 0.00024 0.00154 0.00177 1.86912 A28 1.84336 0.00002 0.00129 -0.00151 -0.00022 1.84314 A29 2.11532 -0.00624 -0.00795 -0.00007 -0.00815 2.10717 A30 2.08698 0.00867 0.00585 0.00349 0.00920 2.09619 A31 2.07797 -0.00206 0.00305 -0.00184 0.00107 2.07904 A32 2.12091 -0.00077 -0.01800 0.01482 -0.00318 2.11773 A33 1.94912 -0.00105 -0.01019 0.01020 0.00005 1.94917 A34 1.83255 -0.00025 -0.00251 0.00055 -0.00193 1.83061 A35 1.94132 -0.00101 -0.00202 -0.00253 -0.00452 1.93680 A36 1.91371 0.00094 0.00222 0.00033 0.00260 1.91632 A37 1.91281 0.00084 0.00430 -0.00237 0.00197 1.91477 A38 1.91270 0.00053 0.00811 -0.00631 0.00181 1.91451 A39 1.89083 0.00009 -0.00207 0.00173 -0.00037 1.89046 A40 1.98713 0.00001 0.00324 -0.00412 -0.00086 1.98627 A41 1.92049 0.00184 0.00675 -0.00564 0.00112 1.92161 A42 1.88462 0.00039 -0.00143 0.00622 0.00479 1.88941 A43 1.87485 -0.00099 -0.00663 0.00516 -0.00148 1.87337 A44 1.90237 -0.00142 -0.00075 -0.00250 -0.00316 1.89920 A45 1.90603 0.00060 0.00498 -0.00418 0.00080 1.90683 A46 1.87409 -0.00138 -0.00094 0.00399 0.00305 1.87714 A47 2.03565 0.00015 -0.00358 0.00177 -0.00180 2.03385 A48 1.93940 -0.00026 0.00022 -0.00297 -0.00274 1.93666 A49 1.81940 -0.00078 -0.00110 -0.00011 -0.00121 1.81819 A50 1.88961 0.00171 0.00049 0.00106 0.00156 1.89117 A51 1.90653 0.00040 0.00362 -0.00358 0.00004 1.90657 A52 1.92971 0.00016 -0.00046 -0.00007 -0.00053 1.92918 A53 1.94138 -0.00032 -0.00216 0.00177 -0.00037 1.94100 A54 1.87173 -0.00040 -0.00200 0.00084 -0.00117 1.87056 A55 1.95376 0.00037 0.00416 0.00368 0.00784 1.96160 A56 1.85923 -0.00023 -0.00340 -0.00261 -0.00601 1.85322 A57 1.96312 0.00119 -0.00137 0.00352 0.00214 1.96527 A58 1.83785 0.00026 0.00574 0.00016 0.00590 1.84375 A59 1.88282 -0.00367 -0.00118 -0.00394 -0.00513 1.87769 A60 1.86390 -0.00066 -0.00215 0.00135 -0.00081 1.86309 A61 1.96110 0.00175 0.00092 -0.00413 -0.00321 1.95789 A62 1.95217 0.00115 -0.00169 0.00355 0.00187 1.95403 A63 1.89497 0.00226 0.00832 -0.00628 0.00209 1.89706 A64 1.93882 -0.00181 -0.00880 0.00430 -0.00454 1.93429 A65 1.89546 -0.00004 0.00170 -0.00003 0.00174 1.89721 A66 1.93506 -0.00198 -0.00327 0.00415 0.00085 1.93592 A67 1.88665 -0.00064 0.00275 -0.00312 -0.00035 1.88630 A68 1.91167 0.00227 -0.00035 0.00067 0.00033 1.91200 A69 2.03754 0.00107 -0.00027 0.00169 0.00140 2.03894 A70 2.08859 0.00840 0.00470 -0.00012 0.00459 2.09318 A71 1.87848 0.00028 0.00283 0.00046 0.00329 1.88176 A72 1.92672 0.00272 0.00392 -0.00287 0.00106 1.92778 A73 2.02383 0.00052 0.00158 -0.00334 -0.00190 2.02194 A74 2.10508 0.00030 0.00118 -0.00120 -0.00016 2.10492 A75 2.15427 -0.00081 -0.00279 0.00446 0.00153 2.15579 A76 1.93341 0.00071 -0.00019 -0.00142 -0.00161 1.93180 A77 1.85712 0.00052 0.00177 0.00163 0.00338 1.86050 A78 1.94778 0.00024 -0.00238 -0.00047 -0.00278 1.94500 A79 1.97766 0.00169 0.00297 -0.00071 0.00224 1.97990 A80 1.91745 -0.00042 -0.00225 -0.00002 -0.00227 1.91518 A81 1.84587 -0.00039 0.00196 0.00167 0.00364 1.84951 A82 1.91385 -0.00165 -0.00190 -0.00184 -0.00379 1.91006 A83 1.93230 0.00018 0.00267 -0.00125 0.00139 1.93369 A84 1.97877 -0.00188 -0.00486 -0.00042 -0.00528 1.97349 A85 1.85997 -0.00219 -0.00463 0.00259 -0.00203 1.85794 A86 1.82553 0.00074 -0.00195 0.00113 -0.00081 1.82472 A87 1.93323 -0.00015 0.00095 -0.00230 -0.00135 1.93188 A88 1.93561 0.00342 0.00816 0.00003 0.00820 1.94381 A89 1.91049 0.00168 -0.00039 -0.00210 -0.00251 1.90798 A90 1.87392 -0.00090 0.00109 -0.00005 0.00103 1.87496 A91 1.95779 0.00031 0.00094 0.00130 0.00224 1.96003 A92 1.90866 -0.00103 -0.00338 0.00064 -0.00275 1.90592 A93 1.88240 -0.00143 -0.00242 -0.00253 -0.00494 1.87746 A94 1.93036 0.00137 0.00401 0.00274 0.00674 1.93710 A95 1.92613 0.00122 0.00051 -0.00406 -0.00356 1.92257 A96 1.92576 -0.00060 -0.00408 -0.00023 -0.00431 1.92145 A97 1.86573 -0.00217 -0.00259 -0.00254 -0.00513 1.86060 A98 1.88176 -0.00063 0.00157 0.00033 0.00187 1.88363 A99 1.94508 0.00102 0.00110 0.00135 0.00243 1.94751 A100 1.91991 0.00119 0.00339 0.00519 0.00858 1.92849 A101 1.91024 0.00098 0.00192 -0.00215 -0.00024 1.90999 A102 1.89269 0.00056 0.00292 0.00126 0.00418 1.89687 A103 1.92661 -0.00053 -0.00390 0.00038 -0.00351 1.92310 A104 1.93379 -0.00190 -0.00647 0.00200 -0.00445 1.92935 A105 1.88035 0.00075 0.00483 -0.00158 0.00324 1.88359 A106 1.92039 0.00012 0.00063 0.00007 0.00067 1.92105 A107 2.00517 0.00026 -0.00502 0.00362 -0.00132 2.00385 A108 2.05976 0.00942 0.00915 -0.00127 0.00788 2.06764 A109 1.86532 0.00165 0.00482 -0.00044 0.00438 1.86970 A110 1.85555 -0.00121 -0.00275 -0.00153 -0.00428 1.85127 A111 1.97181 -0.00152 -0.00172 -0.00055 -0.00231 1.96950 A112 2.14826 0.00268 0.00511 -0.00122 0.00384 2.15210 A113 2.16199 -0.00121 -0.00311 0.00054 -0.00261 2.15938 A114 2.02248 0.00054 0.00035 -0.00051 -0.00016 2.02233 A115 1.83518 -0.00005 -0.00096 0.00120 0.00023 1.83542 A116 1.92460 0.00001 0.00021 0.00042 0.00064 1.92524 A117 1.92307 -0.00008 -0.00007 0.00004 -0.00003 1.92304 A118 1.93758 0.00004 0.00115 -0.00100 0.00015 1.93773 A119 1.93546 -0.00008 -0.00128 0.00008 -0.00119 1.93426 A120 1.90724 0.00015 0.00088 -0.00067 0.00021 1.90745 A121 1.88355 0.00083 -0.00227 0.00099 -0.00129 1.88226 A122 1.97626 0.00083 0.00054 0.00074 0.00131 1.97756 A123 1.92323 -0.00375 -0.00286 -0.00268 -0.00554 1.91769 A124 1.84914 -0.00124 -0.00145 0.00036 -0.00109 1.84805 A125 1.87634 0.00087 0.00533 -0.00220 0.00313 1.87947 A126 1.94991 0.00256 0.00098 0.00270 0.00367 1.95358 A127 1.93596 -0.00037 -0.00070 -0.00016 -0.00085 1.93512 A128 1.90604 -0.00060 0.00129 -0.00103 0.00028 1.90632 A129 1.95279 0.00131 0.00385 -0.00169 0.00214 1.95494 A130 1.88882 0.00062 -0.00135 0.00131 -0.00005 1.88877 A131 1.87868 0.00006 0.00213 -0.00046 0.00168 1.88037 A132 1.90009 -0.00104 -0.00551 0.00218 -0.00333 1.89676 A133 1.94108 0.00053 0.00012 0.00027 0.00039 1.94147 A134 1.89465 0.00003 0.00122 0.00036 0.00158 1.89623 A135 1.88883 0.00022 0.00066 -0.00024 0.00042 1.88925 A136 1.90948 -0.00027 -0.00080 -0.00013 -0.00092 1.90855 A137 1.91568 -0.00062 -0.00224 -0.00017 -0.00242 1.91325 A138 1.91383 0.00012 0.00111 -0.00007 0.00103 1.91487 A139 1.91964 0.00052 0.00218 -0.00024 0.00195 1.92158 A140 1.86421 0.00008 -0.00076 -0.00173 -0.00250 1.86171 A141 1.94747 -0.00016 0.00001 0.00167 0.00168 1.94915 A142 1.86158 -0.00055 -0.00349 0.00101 -0.00248 1.85910 A143 2.02243 0.00055 0.00004 0.00038 0.00041 2.02284 A144 1.83792 -0.00056 0.00168 -0.00140 0.00028 1.83820 A145 1.87668 -0.00289 -0.00210 -0.00008 -0.00220 1.87448 A146 1.95475 0.00498 0.00889 -0.00051 0.00839 1.96313 A147 1.89809 -0.00037 0.00140 -0.00075 0.00064 1.89873 A148 1.87421 -0.00146 -0.00443 0.00119 -0.00323 1.87098 A149 1.92046 0.00061 0.00059 -0.00127 -0.00065 1.91981 A150 1.93857 -0.00097 -0.00443 0.00136 -0.00306 1.93551 A151 2.00793 0.00063 0.00376 -0.00121 0.00257 2.01051 A152 1.85508 0.00077 0.00321 -0.00088 0.00232 1.85740 A153 1.86248 -0.00107 -0.00376 0.00064 -0.00312 1.85936 A154 1.89068 -0.00002 -0.00285 0.00008 -0.00277 1.88791 A155 1.91550 0.00014 0.00426 -0.00292 0.00144 1.91694 A156 2.19775 0.00006 -0.00162 0.00023 -0.00130 2.19646 A157 2.16814 -0.00011 -0.00189 0.00234 0.00054 2.16868 A158 2.01751 -0.00031 0.00067 -0.00104 -0.00037 2.01715 A159 1.92866 0.00001 -0.00142 0.00153 0.00011 1.92877 A160 1.92707 -0.00005 -0.00058 -0.00005 -0.00063 1.92644 A161 1.84235 0.00005 -0.00077 0.00102 0.00026 1.84260 A162 1.90360 -0.00011 0.00039 -0.00078 -0.00039 1.90321 A163 1.93077 0.00000 0.00072 -0.00069 0.00003 1.93081 A164 1.93108 0.00011 0.00160 -0.00096 0.00064 1.93172 D1 -0.06808 0.00240 -0.01122 0.01912 0.00800 -0.06007 D2 -3.12251 0.00062 -0.00570 -0.00575 -0.01130 -3.13381 D3 2.86158 0.00609 0.03194 0.02012 0.05124 2.91282 D4 -0.19285 0.00431 0.03745 -0.00475 0.03193 -0.16092 D5 0.21261 -0.00326 0.00867 -0.04260 -0.03381 0.17880 D6 -2.74103 -0.00667 -0.03293 -0.03890 -0.07318 -2.81421 D7 1.08236 -0.00087 0.02217 -0.21708 -0.19509 0.88728 D8 -1.97654 -0.00616 0.00491 -0.23952 -0.23483 -2.21137 D9 -2.24440 0.00217 0.06141 -0.21848 -0.15685 -2.40125 D10 0.97989 -0.00312 0.04415 -0.24092 -0.19659 0.78329 D11 3.01505 -0.00085 -0.00679 0.01207 0.00525 3.02030 D12 0.95662 -0.00006 -0.00842 0.01390 0.00547 0.96209 D13 -1.08030 -0.00022 -0.00788 0.01019 0.00228 -1.07802 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-0.00360 -0.97368 D211 -3.00726 0.00001 -0.00428 0.00048 -0.00377 -3.01103 D212 0.62736 -0.00057 -0.01568 0.00825 -0.00741 0.61994 D213 2.75862 -0.00017 -0.01266 0.00669 -0.00598 2.75264 D214 -1.48092 0.00005 -0.01603 0.00915 -0.00689 -1.48782 D215 -0.68889 0.00037 -0.00033 0.00366 0.00334 -0.68556 D216 1.32484 0.00002 -0.00375 0.00379 0.00004 1.32487 D217 -2.95847 -0.00068 -0.00219 0.00199 -0.00020 -2.95867 D218 1.40395 0.00056 0.00075 0.00419 0.00495 1.40889 D219 -2.86551 0.00022 -0.00268 0.00432 0.00165 -2.86386 D220 -0.86563 -0.00049 -0.00111 0.00252 0.00141 -0.86422 D221 -2.77853 0.00016 0.00023 0.00391 0.00415 -2.77438 D222 -0.76480 -0.00018 -0.00319 0.00404 0.00085 -0.76395 D223 1.23508 -0.00088 -0.00163 0.00224 0.00061 1.23570 D224 -2.80828 -0.00015 -0.04474 0.01864 -0.02610 -2.83438 D225 -0.68702 0.00026 -0.04554 0.01871 -0.02683 -0.71385 D226 1.41104 -0.00039 -0.04722 0.01839 -0.02883 1.38221 D227 -0.94876 0.00181 0.00511 -0.00186 0.00324 -0.94551 D228 1.10772 0.00021 0.00480 -0.00151 0.00329 1.11102 D229 -3.07489 -0.00053 0.00023 -0.00151 -0.00131 -3.07620 D230 -2.96415 0.00175 0.00682 -0.00026 0.00656 -2.95759 D231 -0.90767 0.00015 0.00650 0.00010 0.00661 -0.90105 D232 1.19290 -0.00059 0.00193 0.00009 0.00201 1.19491 D233 1.27992 0.00252 0.00712 0.00057 0.00768 1.28761 D234 -2.94678 0.00091 0.00680 0.00092 0.00773 -2.93905 D235 -0.84622 0.00018 0.00223 0.00092 0.00313 -0.84308 D236 1.16651 0.00037 -0.00886 0.00645 -0.00240 1.16410 D237 -1.04830 -0.00069 -0.01197 0.00495 -0.00703 -1.05533 D238 -3.10060 0.00007 -0.00881 0.00444 -0.00437 -3.10498 D239 3.08654 0.00054 0.00655 -0.00222 0.00434 3.09088 D240 0.00604 -0.00098 -0.01235 0.00371 -0.00865 -0.00260 D241 -1.05172 0.00000 -0.00481 0.00363 -0.00118 -1.05290 D242 1.05582 -0.00016 -0.00562 0.00361 -0.00201 1.05380 D243 -3.13978 -0.00003 -0.00447 0.00303 -0.00143 -3.14122 Item Value Threshold Converged? Maximum Force 0.010423 0.000450 NO RMS Force 0.001737 0.000300 NO Maximum Displacement 0.716788 0.001800 NO RMS Displacement 0.105522 0.001200 NO Predicted change in Energy=-2.541028D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 13:49:23 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.003101 -0.484272 -0.090414 2 6 0 5.406225 0.636993 1.305003 3 6 0 5.654356 1.868465 0.438147 4 6 0 5.828660 1.474555 -1.033501 5 6 0 6.790456 0.327389 -1.132081 6 1 0 6.586719 2.334208 0.774097 7 1 0 4.849148 1.149430 -1.424250 8 1 0 7.263921 0.132488 -2.088445 9 1 0 5.400668 0.882108 2.369880 10 8 0 6.446672 -0.331161 1.155934 11 8 0 4.151725 0.112622 0.916207 12 8 0 4.638288 2.844592 0.595676 13 1 0 3.790133 2.370722 0.633358 14 8 0 6.319726 2.570648 -1.792071 15 1 0 5.724008 3.313802 -1.593946 16 6 0 7.720560 -1.807020 -0.180840 17 8 0 8.918559 -1.897199 -0.775065 18 8 0 7.194896 -2.816738 0.247798 19 6 0 9.702617 -0.721007 -1.065739 20 1 0 9.596608 0.036881 -0.287179 21 1 0 10.734022 -1.073336 -1.100198 22 1 0 9.426325 -0.296402 -2.033012 23 6 0 2.381423 -0.528873 2.431775 24 6 0 1.430731 -0.774166 0.196729 25 6 0 1.973315 -2.204303 0.161033 26 6 0 3.386698 -2.234593 0.821405 27 6 0 3.660705 -0.980170 1.710938 28 1 0 2.150643 -1.262009 3.217092 29 1 0 2.091838 -2.543239 -0.869832 30 1 0 3.381160 -3.105938 1.494699 31 1 0 4.407822 -1.225569 2.468455 32 1 0 2.148538 -0.103934 -0.284971 33 8 0 1.240231 -0.418712 1.570804 34 8 0 0.228199 -0.541974 -0.491074 35 8 0 1.067750 -3.114238 0.776179 36 1 0 0.870162 -2.780545 1.666606 37 8 0 4.330958 -2.371620 -0.205362 38 1 0 5.214811 -2.582902 0.167145 39 6 0 2.614411 0.828209 3.124489 40 8 0 1.732486 1.782104 2.842104 41 8 0 3.531657 0.974358 3.901235 42 6 0 -1.990576 0.300860 0.061335 43 6 0 -3.647301 -0.778436 -1.296011 44 6 0 -3.147066 -2.074522 -0.616185 45 6 0 -1.620293 -2.115462 -0.667447 46 6 0 -1.024758 -0.906337 0.111858 47 1 0 -2.665492 0.198843 0.921514 48 1 0 -3.550765 -2.922534 -1.186994 49 1 0 -1.252488 -3.033854 -0.197107 50 1 0 -0.875684 -1.172014 1.155353 51 1 0 -3.734385 -0.915978 -2.377136 52 8 0 -2.748114 0.311889 -1.146111 53 8 0 -4.900550 -0.490200 -0.729714 54 8 0 -3.531834 -2.150394 0.746616 55 1 0 -4.486888 -1.961179 0.786091 56 8 0 -1.260207 -2.081094 -2.036913 57 1 0 -0.400273 -1.629734 -2.077777 58 6 0 -1.290801 1.645621 0.234018 59 8 0 -1.736447 2.575268 -0.616116 60 8 0 -0.471585 1.864216 1.103253 61 6 0 -1.169389 3.892903 -0.461995 62 1 0 -1.668830 4.507178 -1.209793 63 1 0 -1.357699 4.271197 0.545152 64 1 0 -0.092338 3.862842 -0.640567 65 6 0 -7.267935 -0.069816 -0.948578 66 6 0 -6.731207 1.400117 0.884664 67 6 0 -5.660664 2.187859 0.078970 68 6 0 -5.651108 1.762465 -1.399001 69 6 0 -5.851729 0.250250 -1.512041 70 1 0 -7.974462 -0.046572 -1.784105 71 1 0 -4.673637 1.991694 0.520802 72 1 0 -6.526150 2.228661 -1.865951 73 1 0 -5.780949 -0.076664 -2.556173 74 1 0 -6.280077 0.552873 1.406799 75 8 0 -7.730829 0.889810 -0.024882 76 8 0 -7.352829 2.189201 1.824935 77 1 0 -7.428098 3.078774 1.432118 78 8 0 -5.962723 3.576642 0.175070 79 1 0 -5.475445 4.015811 -0.541614 80 8 0 -4.532810 2.291353 -2.088364 81 1 0 -3.725131 1.874731 -1.724795 82 6 0 -7.287500 -1.488424 -0.360315 83 8 0 -7.417008 -2.393329 -1.352079 84 8 0 -7.153188 -1.772934 0.807919 85 1 0 1.017960 1.434122 2.259047 86 6 0 -7.383821 -3.773177 -0.942622 87 1 0 -6.432059 -4.006024 -0.457437 88 1 0 -8.199452 -3.983217 -0.246827 89 1 0 -7.500011 -4.352899 -1.858086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1270170 0.0241572 0.0225441 Leave Link 202 at Thu Mar 27 13:49:23 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7839.9815745429 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 13:49:23 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= 841 RedAO= T EigKep= 1.00D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 752 752 752 752 752 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 13:49:25 2014, MaxMem= 1048576000 cpu: 20.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 13:49:25 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= 0.012036 -0.007295 0.011203 Rot= 0.999999 -0.000346 0.001359 0.000322 Ang= -0.16 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= -2856.86343946761 Leave Link 401 at Thu Mar 27 13:49:31 2014, MaxMem= 1048576000 cpu: 43.7 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.90893330741 DIIS: error= 6.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.90893330741 IErMin= 1 ErrMin= 6.15D-03 ErrMax= 6.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-02 BMatP= 3.17D-02 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.414 Goal= None Shift= 0.000 GapD= 1.414 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.60D-04 MaxDP=4.04D-02 OVMax= 5.88D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.60D-04 CP: 1.00D+00 E= -2856.96585987594 Delta-E= -0.056926568537 Rises=F Damp=F DIIS: error= 1.95D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96585987594 IErMin= 2 ErrMin= 1.95D-03 ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-03 BMatP= 3.17D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.95D-02 Coeff-Com: 0.138D-01 0.986D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.135D-01 0.986D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=2.73D-02 DE=-5.69D-02 OVMax= 2.79D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.16D-04 CP: 9.99D-01 1.02D+00 E= -2856.96248054155 Delta-E= 0.003379334392 Rises=F Damp=F DIIS: error= 3.91D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96585987594 IErMin= 2 ErrMin= 1.95D-03 ErrMax= 3.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-03 BMatP= 1.95D-03 IDIUse=3 WtCom= 1.38D-01 WtEn= 8.62D-01 Coeff-Com: -0.510D-01 0.695D+00 0.356D+00 Coeff-En: 0.000D+00 0.720D+00 0.280D+00 Coeff: -0.703D-02 0.717D+00 0.290D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.84D-05 MaxDP=1.61D-02 DE= 3.38D-03 OVMax= 1.77D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.97D-05 CP: 9.99D-01 1.06D+00 4.45D-01 E= -2856.96763500503 Delta-E= -0.005154463475 Rises=F Damp=F DIIS: error= 3.30D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96763500503 IErMin= 4 ErrMin= 3.30D-04 ErrMax= 3.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-05 BMatP= 1.95D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03 Coeff-Com: -0.210D-01 0.222D+00 0.430D-01 0.756D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.210D-01 0.222D+00 0.429D-01 0.756D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=1.75D-03 DE=-5.15D-03 OVMax= 1.81D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 9.31D-06 CP: 9.99D-01 1.07D+00 3.92D-01 8.58D-01 E= -2856.96768946828 Delta-E= -0.000054463255 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96768946828 IErMin= 5 ErrMin= 1.59D-04 ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 9.00D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: -0.694D-02 0.597D-01-0.135D-01 0.482D+00 0.479D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.129D+00 0.871D+00 Coeff: -0.693D-02 0.596D-01-0.135D-01 0.481D+00 0.479D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=1.02D-03 DE=-5.45D-05 OVMax= 8.18D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 2.66D-06 CP: 9.99D-01 1.07D+00 3.92D-01 9.73D-01 6.03D-01 E= -2856.96770731456 Delta-E= -0.000017846274 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96770731456 IErMin= 6 ErrMin= 2.24D-05 ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-07 BMatP= 2.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.686D-03-0.131D-03-0.970D-02 0.116D+00 0.188D+00 0.706D+00 Coeff: -0.686D-03-0.131D-03-0.970D-02 0.116D+00 0.188D+00 0.706D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=1.97D-04 DE=-1.78D-05 OVMax= 4.11D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.96795984333 Delta-E= -0.000252528773 Rises=F Damp=F DIIS: error= 6.64D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96795984333 IErMin= 1 ErrMin= 6.64D-05 ErrMax= 6.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-06 BMatP= 7.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=1.97D-04 DE=-2.53D-04 OVMax= 5.77D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.39D-05 CP: 1.00D+00 E= -2856.96796604867 Delta-E= -0.000006205342 Rises=F Damp=F DIIS: error= 3.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96796604867 IErMin= 2 ErrMin= 3.41D-05 ErrMax= 3.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-07 BMatP= 7.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D+00 0.854D+00 Coeff: 0.146D+00 0.854D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=4.13D-04 DE=-6.21D-06 OVMax= 1.06D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.97D-06 CP: 1.00D+00 1.00D+00 E= -2856.96796453542 Delta-E= 0.000001513252 Rises=F Damp=F DIIS: error= 5.52D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96796604867 IErMin= 2 ErrMin= 3.41D-05 ErrMax= 5.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 9.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-02 0.622D+00 0.384D+00 Coeff: -0.591D-02 0.622D+00 0.384D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=2.46D-04 DE= 1.51D-06 OVMax= 6.90D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.78D-07 CP: 1.00D+00 1.01D+00 3.85D-01 E= -2856.96796696622 Delta-E= -0.000002430797 Rises=F Damp=F DIIS: error= 2.81D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96796696622 IErMin= 4 ErrMin= 2.81D-06 ErrMax= 2.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 9.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-02 0.350D+00 0.224D+00 0.431D+00 Coeff: -0.573D-02 0.350D+00 0.224D+00 0.431D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=1.62D-05 DE=-2.43D-06 OVMax= 2.58D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.01D+00 3.92D-01 5.85D-01 E= -2856.96796698643 Delta-E= -0.000000020209 Rises=F Damp=F DIIS: error= 7.34D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96796698643 IErMin= 5 ErrMin= 7.34D-07 ErrMax= 7.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-10 BMatP= 2.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-02 0.137D+00 0.884D-01 0.215D+00 0.562D+00 Coeff: -0.243D-02 0.137D+00 0.884D-01 0.215D+00 0.562D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.33D-08 MaxDP=4.33D-06 DE=-2.02D-08 OVMax= 6.68D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.93D-08 CP: 1.00D+00 1.01D+00 3.93D-01 5.97D-01 8.56D-01 E= -2856.96796698685 Delta-E= -0.000000000427 Rises=F Damp=F DIIS: error= 5.47D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96796698685 IErMin= 6 ErrMin= 5.47D-07 ErrMax= 5.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-10 BMatP= 8.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-03 0.164D-01 0.110D-01 0.536D-01 0.387D+00 0.532D+00 Coeff: -0.414D-03 0.164D-01 0.110D-01 0.536D-01 0.387D+00 0.532D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=2.87D-06 DE=-4.27D-10 OVMax= 3.35D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 1.01D+00 3.93D-01 6.06D-01 9.12D-01 CP: 6.66D-01 E= -2856.96796698707 Delta-E= -0.000000000213 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96796698707 IErMin= 7 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-11 BMatP= 2.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-04-0.340D-02-0.208D-02 0.107D-01 0.172D+00 0.309D+00 Coeff-Com: 0.514D+00 Coeff: -0.166D-04-0.340D-02-0.208D-02 0.107D-01 0.172D+00 0.309D+00 Coeff: 0.514D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.17D-09 MaxDP=6.45D-07 DE=-2.13D-10 OVMax= 7.87D-07 SCF Done: E(RB3LYP) = -2856.96796699 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0086 KE= 2.832539179188D+03 PE=-2.237170183508D+04 EE= 8.842213114362D+03 Leave Link 502 at Thu Mar 27 13:52:45 2014, MaxMem= 1048576000 cpu: 1547.0 (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 Thu Mar 27 13:52:46 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 13:52:46 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 Thu Mar 27 13:53:42 2014, MaxMem= 1048576000 cpu: 449.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.49133350D-01 1.13880236D-01-1.79102964D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000863273 -0.003353718 -0.000696794 2 6 0.001040213 -0.000663055 -0.000129161 3 6 -0.000582637 0.001129431 0.000033431 4 6 0.001007278 0.000377429 0.000207504 5 6 -0.000409687 0.001336786 -0.000348322 6 1 0.000221806 0.000279442 -0.000257763 7 1 -0.000323771 -0.000224583 -0.000096067 8 1 -0.001372827 0.000060716 0.000115461 9 1 0.000191435 -0.000725431 -0.000105727 10 8 -0.001099609 0.000437669 -0.000041168 11 8 0.000420268 -0.000445530 -0.000766707 12 8 0.000315239 -0.000019152 -0.000153387 13 1 -0.000248021 0.000239218 -0.000090889 14 8 -0.000086443 -0.000107366 0.000147888 15 1 -0.000003478 -0.000045719 -0.000123458 16 6 -0.002956268 -0.000865533 0.000730362 17 8 0.000218846 0.005446959 -0.000801821 18 8 -0.002059499 0.000773901 0.000406848 19 6 0.002521273 -0.002553852 0.001039929 20 1 -0.000391052 -0.000042107 0.000001959 21 1 0.000401188 0.000054866 -0.000467254 22 1 0.000400767 -0.000465062 -0.000392113 23 6 0.001948886 0.001077589 -0.001766548 24 6 0.001014150 -0.000005278 -0.000875572 25 6 0.000577616 0.000000880 0.000209633 26 6 -0.000500266 0.000571795 0.001048731 27 6 -0.000942618 0.000574114 0.000347628 28 1 -0.000437719 0.000317311 0.000408266 29 1 -0.000285448 0.000060316 -0.000408951 30 1 0.000129423 -0.000304891 0.000003316 31 1 0.000060304 -0.000379499 0.000672192 32 1 0.000439502 0.000632574 0.000383823 33 8 0.000650732 -0.001635598 0.001059501 34 8 0.000113776 -0.000882891 -0.000051958 35 8 0.001365404 -0.000013908 0.000127742 36 1 -0.000435453 0.000260394 -0.000081077 37 8 0.003880233 -0.001899717 0.000217879 38 1 -0.001868098 0.000439718 -0.001137114 39 6 -0.004073504 -0.003485817 0.005238334 40 8 0.000917551 0.000736880 0.000236782 41 8 0.001833114 0.001175621 -0.001276855 42 6 -0.000309343 0.000054793 0.000640304 43 6 0.000006884 -0.000727780 -0.000934296 44 6 0.000379257 0.000797748 0.000392541 45 6 -0.000123568 -0.000126933 0.000578696 46 6 -0.000758195 0.000056947 -0.000404268 47 1 -0.000913249 0.000204125 -0.000086190 48 1 0.000204093 -0.000289379 -0.000372221 49 1 -0.000556025 -0.000188752 0.000229581 50 1 0.000051823 -0.000143458 -0.000078301 51 1 0.000180963 0.000019498 0.000003715 52 8 0.001547029 0.000514692 -0.000351802 53 8 -0.000275384 -0.001105128 0.001096087 54 8 -0.000164916 0.000157147 -0.000319022 55 1 0.000375441 0.000199792 0.000448083 56 8 -0.000667837 -0.000156448 -0.000914609 57 1 0.000421235 0.000183335 0.000094954 58 6 -0.001145486 -0.001067995 0.000429113 59 8 0.000463933 -0.000459101 0.000237253 60 8 -0.000562315 0.001360616 -0.000076935 61 6 0.000111041 0.000418528 0.000134714 62 1 -0.000076744 0.000020058 -0.000155957 63 1 -0.000077907 -0.000063177 0.000054403 64 1 0.000085637 -0.000046299 -0.000114127 65 6 -0.001737111 -0.000600554 0.000414829 66 6 0.001576811 0.000055644 0.000810919 67 6 -0.000338977 -0.000158260 -0.000534864 68 6 0.000806351 0.001563608 0.000148576 69 6 -0.000532032 -0.001063285 0.000337150 70 1 -0.000020323 0.000497520 -0.000020349 71 1 0.000203288 0.000039643 -0.000062362 72 1 -0.000247197 -0.000057354 0.000049511 73 1 0.000108360 0.000340938 -0.000357948 74 1 0.000161210 0.000070602 -0.000182226 75 8 -0.001153031 0.000428188 -0.000381799 76 8 -0.001007516 0.000546589 -0.000516725 77 1 0.000146443 -0.000220998 0.000471768 78 8 0.000048196 0.000053081 -0.000044467 79 1 0.000065983 -0.000190674 -0.000097944 80 8 -0.001043199 -0.000294284 0.000253403 81 1 -0.000007674 -0.000022432 -0.000288619 82 6 0.003488128 0.000230262 -0.001875654 83 8 -0.000921314 0.000253432 0.000089363 84 8 -0.000853415 -0.000193436 0.000818243 85 1 0.000503979 0.001369799 -0.002228174 86 6 0.000053826 -0.000139836 -0.000007621 87 1 0.000076379 0.000014000 0.000074292 88 1 -0.000027278 0.000021579 0.000145003 89 1 -0.000002135 -0.000021497 -0.000114520 ------------------------------------------------------------------- Cartesian Forces: Max 0.005446959 RMS 0.000979569 Leave Link 716 at Thu Mar 27 13:53:42 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 0.009779479 RMS 0.001124101 Search for a local minimum. Step number 31 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11241D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 DE= -1.44D-03 DEPred=-2.54D-03 R= 5.67D-01 TightC=F SS= 1.41D+00 RLast= 5.23D-01 DXNew= 1.6519D+00 1.5685D+00 Trust test= 5.67D-01 RLast= 5.23D-01 DXMaxT set to 1.57D+00 ITU= 1 -1 1 1 1 1 1 1 0 1 0 0 0 -1 0 -1 1 1 0 1 ITU= 0 0 1 0 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.00234 0.00333 0.00374 0.00386 Eigenvalues --- 0.00539 0.00575 0.00592 0.00631 0.00656 Eigenvalues --- 0.00785 0.00868 0.00958 0.00983 0.01137 Eigenvalues --- 0.01271 0.01280 0.01300 0.01310 0.01379 Eigenvalues --- 0.01390 0.01455 0.01470 0.01530 0.01572 Eigenvalues --- 0.01575 0.01603 0.01633 0.01708 0.01766 Eigenvalues --- 0.01884 0.02064 0.02150 0.02198 0.02265 Eigenvalues --- 0.02425 0.02622 0.02705 0.02825 0.03046 Eigenvalues --- 0.03069 0.03230 0.03265 0.03423 0.03526 Eigenvalues --- 0.03680 0.03867 0.04017 0.04132 0.04204 Eigenvalues --- 0.04316 0.04433 0.04529 0.04561 0.04598 Eigenvalues --- 0.04736 0.04789 0.04923 0.04944 0.04957 Eigenvalues --- 0.05029 0.05088 0.05150 0.05241 0.05323 Eigenvalues --- 0.05404 0.05432 0.05468 0.05625 0.05705 Eigenvalues --- 0.05831 0.05929 0.05966 0.06070 0.06251 Eigenvalues --- 0.06386 0.06454 0.06579 0.06774 0.06848 Eigenvalues --- 0.06905 0.06964 0.06974 0.07092 0.07153 Eigenvalues --- 0.07308 0.07434 0.07577 0.07635 0.07834 Eigenvalues --- 0.07942 0.08275 0.08783 0.09403 0.09428 Eigenvalues --- 0.09625 0.09761 0.10088 0.10228 0.10258 Eigenvalues --- 0.10651 0.10669 0.10714 0.10770 0.10905 Eigenvalues --- 0.11413 0.12042 0.12423 0.12490 0.13120 Eigenvalues --- 0.14317 0.15476 0.15667 0.15872 0.15879 Eigenvalues --- 0.15943 0.15981 0.15995 0.15997 0.15999 Eigenvalues --- 0.15999 0.16001 0.16001 0.16004 0.16008 Eigenvalues --- 0.16012 0.16031 0.16058 0.16086 0.16126 Eigenvalues --- 0.16199 0.16453 0.16501 0.16689 0.17178 Eigenvalues --- 0.17312 0.18176 0.18324 0.18652 0.18973 Eigenvalues --- 0.19352 0.19557 0.19942 0.20049 0.20231 Eigenvalues --- 0.20553 0.20865 0.20889 0.20984 0.21705 Eigenvalues --- 0.22800 0.23200 0.23962 0.24027 0.24328 Eigenvalues --- 0.24878 0.24973 0.25005 0.25017 0.25124 Eigenvalues --- 0.25137 0.25556 0.25832 0.25893 0.26244 Eigenvalues --- 0.26716 0.26783 0.27101 0.27372 0.27609 Eigenvalues --- 0.27661 0.27806 0.27994 0.28176 0.28322 Eigenvalues --- 0.28400 0.29019 0.29785 0.30398 0.30430 Eigenvalues --- 0.30449 0.30514 0.30571 0.30608 0.30628 Eigenvalues --- 0.30693 0.30722 0.30759 0.30778 0.30874 Eigenvalues --- 0.30932 0.30992 0.31038 0.31079 0.31131 Eigenvalues --- 0.31271 0.31346 0.31560 0.31666 0.31753 Eigenvalues --- 0.31774 0.31853 0.31922 0.31929 0.31948 Eigenvalues --- 0.31958 0.32180 0.32675 0.33492 0.33648 Eigenvalues --- 0.35302 0.36177 0.37159 0.37335 0.37768 Eigenvalues --- 0.38912 0.39137 0.40043 0.40716 0.40725 Eigenvalues --- 0.40913 0.41154 0.41214 0.41365 0.41896 Eigenvalues --- 0.42247 0.42486 0.42777 0.42880 0.43058 Eigenvalues --- 0.43630 0.43709 0.43807 0.43991 0.44136 Eigenvalues --- 0.44475 0.45874 0.46756 0.47515 0.50637 Eigenvalues --- 0.51420 0.52071 0.52509 0.52970 0.53265 Eigenvalues --- 0.53541 0.53612 0.53759 0.53822 0.53868 Eigenvalues --- 0.54091 0.54114 0.54278 0.54857 0.56715 Eigenvalues --- 0.60322 0.79993 0.87976 0.89975 0.90177 Eigenvalues --- 0.90644 RFO step: Lambda=-3.32364406D-03 EMin= 8.55212341D-04 Quartic linear search produced a step of -0.24840. Iteration 1 RMS(Cart)= 0.07586626 RMS(Int)= 0.00137289 Iteration 2 RMS(Cart)= 0.00407596 RMS(Int)= 0.00018759 Iteration 3 RMS(Cart)= 0.00001087 RMS(Int)= 0.00018752 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018752 ITry= 1 IFail=0 DXMaxC= 4.00D-01 DCOld= 1.00D+10 DXMaxT= 1.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52763 0.00119 -0.00007 -0.00404 -0.00407 2.52356 R2 2.59550 -0.00037 0.00071 0.00026 0.00098 2.59648 R3 2.84878 -0.00297 -0.00035 0.00125 0.00090 2.84968 R4 2.88425 0.00156 -0.00032 0.00682 0.00637 2.89063 R5 2.06497 -0.00027 0.00014 0.00131 0.00145 2.06642 R6 2.70044 -0.00270 -0.00083 0.00604 0.00521 2.70565 R7 2.67241 -0.00198 0.00155 -0.00998 -0.00843 2.66398 R8 2.89769 -0.00037 0.00043 0.00040 0.00087 2.89856 R9 2.06930 0.00023 0.00010 0.00133 0.00143 2.07073 R10 2.67917 0.00007 0.00002 0.00087 0.00089 2.68006 R11 2.83507 -0.00059 -0.00011 0.00172 0.00163 2.83670 R12 2.08542 0.00039 -0.00006 0.00237 0.00231 2.08773 R13 2.68447 -0.00016 0.00007 0.00029 0.00036 2.68483 R14 2.04997 -0.00071 -0.00004 0.00008 0.00004 2.05001 R15 2.71680 0.00078 -0.00056 0.00622 0.00566 2.72246 R16 1.83735 0.00010 -0.00001 0.00002 0.00001 1.83736 R17 1.83840 -0.00006 -0.00005 -0.00016 -0.00022 1.83818 R18 2.53282 0.00293 0.00058 -0.00447 -0.00389 2.52893 R19 2.29863 0.00039 0.00064 -0.00122 -0.00059 2.29804 R20 2.72715 -0.00090 0.00050 -0.00396 -0.00347 2.72368 R21 2.06300 0.00001 -0.00037 0.00559 0.00522 2.06821 R22 2.06069 0.00038 0.00035 -0.00092 -0.00057 2.06011 R23 2.06339 0.00006 0.00001 0.00059 0.00060 2.06399 R24 2.90295 0.00007 0.00002 -0.00072 -0.00070 2.90226 R25 2.07653 0.00017 0.00000 0.00251 0.00251 2.07904 R26 2.70945 0.00071 0.00041 -0.00037 0.00005 2.70950 R27 2.91276 0.00058 0.00025 -0.00260 -0.00235 2.91041 R28 2.89132 0.00038 0.00030 -0.00116 -0.00087 2.89045 R29 2.06706 0.00051 0.00005 0.00246 0.00250 2.06957 R30 2.70615 0.00115 0.00018 -0.00191 -0.00171 2.70444 R31 2.65442 0.00261 -0.00057 0.00995 0.00938 2.66381 R32 2.94861 -0.00127 0.00042 -0.00410 -0.00369 2.94492 R33 2.06284 0.00034 0.00025 0.00106 0.00130 2.06414 R34 2.69008 -0.00073 0.00023 -0.00274 -0.00251 2.68757 R35 2.95180 -0.00041 0.00065 0.00484 0.00549 2.95729 R36 2.08093 0.00024 -0.00005 0.00139 0.00134 2.08227 R37 2.64876 0.00217 0.00053 0.00025 0.00078 2.64954 R38 2.06338 0.00059 -0.00005 0.00253 0.00249 2.06587 R39 2.71634 0.00223 -0.00037 0.00751 0.00714 2.72348 R40 1.83532 0.00010 0.00011 -0.00043 -0.00031 1.83501 R41 1.85597 -0.00221 0.00061 -0.00561 -0.00500 1.85097 R42 2.51231 0.00099 -0.00023 0.00344 0.00321 2.51551 R43 2.28808 0.00071 0.00019 0.00126 0.00145 2.28953 R44 1.86269 0.00047 -0.00015 0.00054 0.00038 1.86308 R45 2.92308 0.00233 -0.00043 0.00375 0.00329 2.92638 R46 2.07511 0.00047 -0.00009 0.00306 0.00297 2.07808 R47 2.69371 0.00064 -0.00043 0.00438 0.00394 2.69765 R48 2.88323 -0.00035 -0.00008 -0.00225 -0.00233 2.88090 R49 2.92281 -0.00065 -0.00001 -0.00080 -0.00078 2.92204 R50 2.06606 -0.00002 0.00014 0.00041 0.00055 2.06661 R51 2.68568 0.00080 -0.00040 0.00537 0.00500 2.69068 R52 2.65532 0.00139 -0.00033 0.00532 0.00499 2.66031 R53 2.88785 -0.00098 0.00120 -0.00742 -0.00622 2.88163 R54 2.07691 0.00034 -0.00008 0.00313 0.00305 2.07996 R55 2.67983 0.00005 0.00001 -0.00061 -0.00060 2.67924 R56 2.94213 0.00022 -0.00078 0.00637 0.00558 2.94771 R57 2.07004 0.00007 0.00026 0.00097 0.00123 2.07127 R58 2.67667 0.00073 -0.00023 0.00290 0.00266 2.67933 R59 2.05424 -0.00003 0.00015 0.00133 0.00148 2.05571 R60 2.71558 0.00185 -0.00032 0.00412 0.00380 2.71938 R61 1.84138 -0.00031 0.00004 -0.00075 -0.00071 1.84068 R62 1.83691 0.00045 -0.00018 0.00269 0.00251 1.83942 R63 2.52515 -0.00036 -0.00020 0.00372 0.00352 2.52867 R64 2.29465 -0.00019 0.00012 0.00000 0.00011 2.29477 R65 2.72637 0.00031 -0.00007 0.00056 0.00049 2.72685 R66 2.05796 0.00015 0.00009 0.00155 0.00164 2.05960 R67 2.06397 0.00004 0.00013 0.00048 0.00061 2.06458 R68 2.06390 0.00010 0.00006 0.00112 0.00118 2.06508 R69 2.94311 -0.00016 -0.00022 0.00484 0.00462 2.94773 R70 2.06822 0.00004 0.00032 0.00008 0.00040 2.06861 R71 2.66469 0.00054 -0.00033 0.00171 0.00137 2.66606 R72 2.90236 -0.00052 0.00038 -0.00507 -0.00469 2.89767 R73 2.93714 0.00007 0.00024 -0.00168 -0.00144 2.93570 R74 2.06488 -0.00008 0.00030 0.00009 0.00039 2.06527 R75 2.72994 0.00089 -0.00047 0.00636 0.00588 2.73582 R76 2.60013 0.00055 -0.00013 0.00207 0.00194 2.60207 R77 2.90640 -0.00045 0.00046 -0.00526 -0.00478 2.90162 R78 2.07691 0.00015 0.00014 0.00058 0.00072 2.07763 R79 2.69191 -0.00017 0.00010 -0.00058 -0.00049 2.69142 R80 2.89061 0.00100 -0.00048 0.00573 0.00526 2.89587 R81 2.07102 0.00015 0.00022 0.00111 0.00133 2.07235 R82 2.67617 -0.00093 0.00025 -0.00340 -0.00315 2.67302 R83 2.07190 0.00025 -0.00009 0.00262 0.00253 2.07442 R84 1.84315 -0.00040 0.00020 -0.00251 -0.00232 1.84083 R85 1.83600 0.00002 -0.00001 0.00026 0.00026 1.83626 R86 1.84971 -0.00010 -0.00001 -0.00010 -0.00011 1.84961 R87 2.54883 -0.00015 0.00049 -0.00306 -0.00258 2.54626 R88 2.28630 0.00074 -0.00019 0.00349 0.00330 2.28960 R89 2.72064 0.00014 -0.00019 0.00157 0.00137 2.72201 R90 2.06618 0.00009 0.00015 0.00062 0.00078 2.06696 R91 2.06448 0.00011 0.00011 0.00076 0.00087 2.06535 R92 2.05941 0.00011 0.00016 0.00079 0.00095 2.06036 A1 2.18296 0.00016 -0.00068 0.00729 0.00651 2.18947 A2 2.16687 0.00301 -0.00206 0.04374 0.04152 2.20838 A3 1.92309 -0.00332 0.00124 -0.04437 -0.04342 1.87967 A4 1.95337 -0.00091 -0.00087 0.01036 0.00952 1.96290 A5 1.94875 0.00138 -0.00009 -0.00467 -0.00467 1.94408 A6 1.86214 0.00384 0.00218 -0.00121 0.00083 1.86297 A7 1.83106 0.00066 0.00047 -0.00972 -0.00923 1.82182 A8 1.92472 0.00072 -0.00143 0.00735 0.00588 1.93060 A9 1.94549 -0.00596 -0.00039 -0.00178 -0.00219 1.94329 A10 1.93510 -0.00082 0.00086 -0.00221 -0.00136 1.93374 A11 1.88320 -0.00042 -0.00091 0.00546 0.00456 1.88777 A12 1.95616 0.00151 -0.00032 0.00468 0.00436 1.96052 A13 1.88275 0.00079 0.00010 -0.00192 -0.00183 1.88092 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-2.79259 D87 -0.73052 -0.00026 -0.00689 0.00348 -0.00340 -0.73392 D88 0.31647 -0.00001 0.00192 -0.00614 -0.00422 0.31225 D89 2.34360 0.00012 0.00102 -0.00364 -0.00262 2.34098 D90 -1.84975 -0.00037 0.00035 -0.00723 -0.00690 -1.85666 D91 2.40707 -0.00001 0.00225 -0.00452 -0.00227 2.40480 D92 -1.84899 0.00012 0.00134 -0.00201 -0.00067 -1.84966 D93 0.24085 -0.00037 0.00067 -0.00561 -0.00495 0.23589 D94 -1.84659 -0.00013 0.00316 -0.00899 -0.00583 -1.85242 D95 0.18054 -0.00001 0.00226 -0.00649 -0.00423 0.17630 D96 2.27038 -0.00049 0.00158 -0.01008 -0.00852 2.26186 D97 -0.93729 0.00015 0.00824 -0.00471 0.00354 -0.93375 D98 1.20651 0.00051 0.00689 0.00252 0.00940 1.21590 D99 -3.03676 0.00022 0.00710 0.00106 0.00815 -3.02861 D100 -1.48263 0.00034 -0.00084 0.01003 0.00918 -1.47345 D101 0.62629 0.00046 -0.00088 0.00615 0.00526 0.63156 D102 2.70718 0.00073 -0.00096 0.00448 0.00352 2.71070 D103 2.78504 0.00003 0.00108 0.00149 0.00257 2.78761 D104 -1.38922 0.00014 0.00104 -0.00239 -0.00135 -1.39057 D105 0.69166 0.00042 0.00097 -0.00406 -0.00309 0.68857 D106 0.63862 0.00044 0.00103 0.00114 0.00215 0.64077 D107 2.74755 0.00056 0.00098 -0.00274 -0.00176 2.74578 D108 -1.45476 0.00083 0.00091 -0.00441 -0.00351 -1.45826 D109 -2.93562 -0.00005 0.01286 0.03249 0.04532 -2.89030 D110 1.17687 0.00003 0.01209 0.03751 0.04961 1.22649 D111 -0.91736 0.00007 0.01160 0.03576 0.04736 -0.87000 D112 2.25023 0.00206 0.00393 0.02386 0.02784 2.27807 D113 -1.92450 0.00134 0.00467 0.01342 0.01802 -1.90648 D114 0.18176 0.00060 0.00435 0.01203 0.01640 0.19816 D115 0.06369 -0.00076 -0.00139 0.01155 0.00999 0.07369 D116 -3.04297 -0.00345 -0.00946 -0.10571 -0.11499 3.12522 D117 -2.64095 -0.00122 -0.00023 -0.03936 -0.03965 -2.68060 D118 1.55363 -0.00029 0.00033 -0.03639 -0.03608 1.51755 D119 -0.54808 0.00010 0.00038 -0.03521 -0.03483 -0.58292 D120 1.55297 -0.00128 -0.00078 -0.03348 -0.03424 1.51873 D121 -0.53563 -0.00036 -0.00022 -0.03051 -0.03067 -0.56631 D122 -2.63735 0.00003 -0.00017 -0.02933 -0.02943 -2.66678 D123 -0.61216 -0.00083 -0.00215 -0.02578 -0.02793 -0.64009 D124 -2.70076 0.00009 -0.00159 -0.02281 -0.02436 -2.72512 D125 1.48071 0.00048 -0.00154 -0.02163 -0.02312 1.45759 D126 1.13893 0.00010 -0.00194 0.03054 0.02857 1.16750 D127 -0.91766 -0.00008 -0.00168 0.02750 0.02584 -0.89182 D128 -2.94019 0.00164 -0.00145 0.03132 0.02988 -2.91031 D129 2.38966 -0.00053 -0.00184 -0.02797 -0.02990 2.35977 D130 -0.82098 -0.00074 0.00312 -0.00900 -0.00590 -0.82688 D131 -1.85827 0.00044 -0.00371 -0.01077 -0.01452 -1.87279 D132 1.21427 0.00023 0.00124 0.00820 0.00948 1.22375 D133 0.20565 -0.00066 -0.00307 -0.01986 -0.02291 0.18274 D134 -3.00499 -0.00087 0.00188 -0.00089 0.00108 -3.00391 D135 1.48636 -0.00020 0.00280 -0.02006 -0.01724 1.46913 D136 -0.57976 0.00012 0.00179 -0.01042 -0.00863 -0.58838 D137 -2.71446 -0.00020 0.00440 -0.02746 -0.02306 -2.73752 D138 -0.55547 -0.00030 0.00194 -0.01599 -0.01402 -0.56950 D139 -2.62159 0.00002 0.00093 -0.00635 -0.00541 -2.62701 D140 1.52689 -0.00030 0.00354 -0.02339 -0.01985 1.50704 D141 -2.69529 -0.00043 0.00332 -0.02157 -0.01824 -2.71353 D142 1.52177 -0.00011 0.00231 -0.01193 -0.00963 1.51214 D143 -0.61293 -0.00043 0.00492 -0.02897 -0.02406 -0.63699 D144 -0.54261 -0.00001 0.00086 -0.00344 -0.00249 -0.54510 D145 -2.64763 0.00002 0.00042 -0.00348 -0.00301 -2.65064 D146 1.54864 -0.00078 0.00095 -0.01117 -0.01021 1.53842 D147 -2.66760 0.00053 0.00103 -0.01982 -0.01885 -2.68645 D148 -0.56490 0.00017 0.00111 -0.01868 -0.01758 -0.58248 D149 1.45719 0.00108 0.00033 -0.01077 -0.01038 1.44682 D150 1.07550 0.00045 -0.00401 0.01665 0.01258 1.08809 D151 -3.13243 0.00035 -0.00337 0.01499 0.01158 -3.12085 D152 -1.04023 0.00018 -0.00458 0.01936 0.01477 -1.02546 D153 3.12221 0.00019 -0.00357 0.01266 0.00906 3.13127 D154 -1.08573 0.00008 -0.00292 0.01101 0.00806 -1.07767 D155 1.00648 -0.00009 -0.00413 0.01537 0.01125 1.01772 D156 -1.05721 0.00025 -0.00447 0.01689 0.01240 -1.04480 D157 1.01804 0.00015 -0.00382 0.01523 0.01140 1.02945 D158 3.11025 -0.00003 -0.00503 0.01960 0.01459 3.12483 D159 0.86478 -0.00040 0.00021 -0.01169 -0.01144 0.85334 D160 2.96491 0.00015 0.00146 -0.01542 -0.01397 2.95094 D161 -1.23429 -0.00031 0.00207 -0.02349 -0.02146 -1.25575 D162 -2.61266 -0.00041 0.00244 0.01163 0.01409 -2.59857 D163 -0.51617 0.00042 0.00253 0.01089 0.01343 -0.50275 D164 1.56300 0.00022 0.00212 0.01489 0.01702 1.58001 D165 1.57230 -0.00022 0.00090 0.02048 0.02138 1.59369 D166 -2.61439 0.00062 0.00099 0.01973 0.02072 -2.59367 D167 -0.53522 0.00041 0.00058 0.02373 0.02431 -0.51091 D168 -0.54966 -0.00056 0.00422 0.00085 0.00506 -0.54461 D169 1.54682 0.00028 0.00431 0.00010 0.00440 1.55122 D170 -2.65719 0.00007 0.00390 0.00411 0.00799 -2.64920 D171 2.60986 0.00041 -0.00046 0.00763 0.00715 2.61701 D172 0.51010 -0.00015 -0.00200 0.01345 0.01151 0.52161 D173 -1.58568 -0.00019 0.00040 -0.00145 -0.00109 -1.58677 D174 2.74007 0.00004 0.00166 -0.00269 -0.00103 2.73905 D175 -1.48865 -0.00010 0.00180 -0.00263 -0.00085 -1.48950 D176 0.66273 0.00014 0.00125 -0.00208 -0.00081 0.66193 D177 3.08589 -0.00004 0.00251 0.01024 0.01263 3.09853 D178 0.01368 0.00004 -0.00241 -0.00970 -0.01200 0.00168 D179 -3.11327 -0.00001 -0.00068 0.00051 -0.00016 -3.11343 D180 -1.02279 -0.00001 -0.00084 0.00136 0.00053 -1.02226 D181 1.08469 0.00006 -0.00100 0.00373 0.00273 1.08742 D182 -2.56649 0.00040 0.00115 -0.00002 0.00111 -2.56537 D183 1.60321 -0.00055 0.00287 -0.01447 -0.01161 1.59160 D184 -0.50274 0.00011 0.00137 -0.00063 0.00073 -0.50201 D185 1.67713 0.00071 0.00080 0.00471 0.00552 1.68265 D186 -0.43635 -0.00023 0.00252 -0.00974 -0.00720 -0.44356 D187 -2.54231 0.00042 0.00101 0.00410 0.00513 -2.53717 D188 -0.52247 0.00022 0.00116 0.00139 0.00255 -0.51992 D189 -2.63596 -0.00073 0.00288 -0.01306 -0.01017 -2.64613 D190 1.54127 -0.00008 0.00138 0.00078 0.00217 1.54344 D191 -0.68715 0.00071 -0.00310 0.01840 0.01531 -0.67184 D192 -2.74670 0.00037 -0.00349 0.02131 0.01782 -2.72888 D193 1.49322 -0.00066 -0.00224 0.00748 0.00526 1.49848 D194 -1.39332 -0.00049 0.00650 -0.03523 -0.02875 -1.42207 D195 1.69921 0.00041 0.00319 0.00736 0.01054 1.70976 D196 0.65243 -0.00069 0.00719 -0.04021 -0.03306 0.61937 D197 -2.53821 0.00020 0.00388 0.00238 0.00623 -2.53199 D198 2.67671 -0.00033 0.00655 -0.03417 -0.02758 2.64913 D199 -0.51394 0.00056 0.00324 0.00842 0.01171 -0.50223 D200 1.70103 -0.00006 0.00105 0.00021 0.00125 1.70227 D201 -0.40071 -0.00007 0.00108 -0.00039 0.00068 -0.40003 D202 -2.47913 -0.00019 0.00167 -0.00442 -0.00277 -2.48189 D203 -0.37882 -0.00007 0.00095 0.00073 0.00168 -0.37714 D204 -2.48055 -0.00008 0.00098 0.00014 0.00112 -2.47944 D205 1.72422 -0.00020 0.00157 -0.00390 -0.00233 1.72189 D206 -2.48102 0.00030 0.00030 0.00940 0.00970 -2.47133 D207 1.70042 0.00029 0.00033 0.00880 0.00914 1.70956 D208 -0.37799 0.00017 0.00092 0.00477 0.00569 -0.37230 D209 1.13469 -0.00039 0.00112 -0.01193 -0.01084 1.12385 D210 -0.97368 -0.00010 0.00089 -0.01079 -0.00990 -0.98357 D211 -3.01103 -0.00002 0.00094 -0.01020 -0.00927 -3.02030 D212 0.61994 -0.00021 0.00184 -0.02614 -0.02433 0.59562 D213 2.75264 -0.00011 0.00149 -0.02071 -0.01921 2.73343 D214 -1.48782 -0.00013 0.00171 -0.02440 -0.02267 -1.51048 D215 -0.68556 0.00015 -0.00083 0.00221 0.00139 -0.68417 D216 1.32487 0.00008 -0.00001 -0.00318 -0.00319 1.32168 D217 -2.95867 0.00003 0.00005 -0.00190 -0.00185 -2.96052 D218 1.40889 0.00015 -0.00123 0.00541 0.00418 1.41307 D219 -2.86386 0.00009 -0.00041 0.00002 -0.00040 -2.86426 D220 -0.86422 0.00003 -0.00035 0.00130 0.00094 -0.86328 D221 -2.77438 -0.00005 -0.00103 0.00150 0.00048 -2.77390 D222 -0.76395 -0.00011 -0.00021 -0.00389 -0.00410 -0.76805 D223 1.23570 -0.00017 -0.00015 -0.00261 -0.00276 1.23293 D224 -2.83438 0.00002 0.00648 -0.02929 -0.02280 -2.85718 D225 -0.71385 0.00012 0.00666 -0.02931 -0.02265 -0.73651 D226 1.38221 -0.00009 0.00716 -0.03468 -0.02752 1.35469 D227 -0.94551 0.00048 -0.00081 0.00090 0.00009 -0.94542 D228 1.11102 0.00011 -0.00082 0.00167 0.00084 1.11186 D229 -3.07620 -0.00006 0.00032 -0.00584 -0.00549 -3.08169 D230 -2.95759 0.00046 -0.00163 0.00377 0.00214 -2.95544 D231 -0.90105 0.00009 -0.00164 0.00454 0.00289 -0.89816 D232 1.19491 -0.00008 -0.00050 -0.00297 -0.00344 1.19147 D233 1.28761 0.00076 -0.00191 0.00637 0.00445 1.29206 D234 -2.93905 0.00039 -0.00192 0.00714 0.00520 -2.93385 D235 -0.84308 0.00023 -0.00078 -0.00037 -0.00113 -0.84421 D236 1.16410 0.00029 0.00060 -0.00646 -0.00587 1.15824 D237 -1.05533 -0.00015 0.00175 -0.01477 -0.01302 -1.06835 D238 -3.10498 0.00023 0.00109 -0.00770 -0.00661 -3.11159 D239 3.09088 0.00030 -0.00108 0.01141 0.01032 3.10120 D240 -0.00260 -0.00059 0.00215 -0.03037 -0.02821 -0.03082 D241 -1.05290 0.00001 0.00029 -0.00594 -0.00565 -1.05855 D242 1.05380 -0.00009 0.00050 -0.00772 -0.00722 1.04659 D243 -3.14122 -0.00001 0.00036 -0.00581 -0.00545 3.13652 Item Value Threshold Converged? Maximum Force 0.009779 0.000450 NO RMS Force 0.001124 0.000300 NO Maximum Displacement 0.399543 0.001800 NO RMS Displacement 0.075879 0.001200 NO Predicted change in Energy=-2.039079D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 13:53:42 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.965207 -0.502698 -0.231282 2 6 0 5.443485 0.620920 1.243705 3 6 0 5.660944 1.858021 0.370702 4 6 0 5.770488 1.468099 -1.108713 5 6 0 6.717006 0.312766 -1.259261 6 1 0 6.609064 2.321647 0.665418 7 1 0 4.770157 1.158564 -1.460937 8 1 0 7.126373 0.113943 -2.244003 9 1 0 5.487917 0.850285 2.311960 10 8 0 6.479209 -0.347346 1.044468 11 8 0 4.179918 0.098633 0.900319 12 8 0 4.659154 2.841723 0.571000 13 1 0 3.805037 2.379315 0.615837 14 8 0 6.244069 2.563986 -1.878962 15 1 0 5.661502 3.311515 -1.659866 16 6 0 7.688332 -1.824756 -0.288529 17 8 0 8.929945 -1.899761 -0.782180 18 8 0 7.140618 -2.839780 0.096911 19 6 0 9.755208 -0.728136 -0.935851 20 1 0 9.622075 -0.045292 -0.090970 21 1 0 10.777072 -1.107447 -0.955254 22 1 0 9.528530 -0.215352 -1.873190 23 6 0 2.450816 -0.544149 2.468842 24 6 0 1.444630 -0.763826 0.258118 25 6 0 1.978509 -2.195948 0.198478 26 6 0 3.405342 -2.244407 0.823274 27 6 0 3.710091 -0.993900 1.713424 28 1 0 2.232608 -1.284234 3.253095 29 1 0 2.069725 -2.528263 -0.838036 30 1 0 3.415347 -3.119463 1.492852 31 1 0 4.475797 -1.246510 2.451661 32 1 0 2.152098 -0.084788 -0.229519 33 8 0 1.287986 -0.421980 1.638961 34 8 0 0.224704 -0.526471 -0.407079 35 8 0 1.076503 -3.102597 0.820590 36 1 0 0.892197 -2.776031 1.716310 37 8 0 4.314033 -2.388817 -0.234669 38 1 0 5.198795 -2.651908 0.093029 39 6 0 2.701799 0.797547 3.182165 40 8 0 1.915525 1.809616 2.822364 41 8 0 3.629431 0.920306 3.951789 42 6 0 -2.011823 0.306448 0.125555 43 6 0 -3.631055 -0.773568 -1.271256 44 6 0 -3.148498 -2.057176 -0.556795 45 6 0 -1.624686 -2.107052 -0.585167 46 6 0 -1.033300 -0.891849 0.193745 47 1 0 -2.721051 0.191881 0.958113 48 1 0 -3.541669 -2.916868 -1.120543 49 1 0 -1.276459 -3.025473 -0.098742 50 1 0 -0.885122 -1.154896 1.238848 51 1 0 -3.688190 -0.923834 -2.352980 52 8 0 -2.727583 0.314976 -1.109545 53 8 0 -4.902925 -0.488454 -0.739389 54 8 0 -3.544609 -2.102374 0.803787 55 1 0 -4.495751 -1.896108 0.843077 56 8 0 -1.255235 -2.083472 -1.953826 57 1 0 -0.388426 -1.641797 -1.986012 58 6 0 -1.342649 1.661688 0.324684 59 8 0 -1.759006 2.576511 -0.558659 60 8 0 -0.554727 1.904336 1.216267 61 6 0 -1.211595 3.902189 -0.400118 62 1 0 -1.684724 4.499279 -1.179544 63 1 0 -1.446926 4.293470 0.592423 64 1 0 -0.127234 3.880727 -0.533909 65 6 0 -7.269054 -0.082180 -0.997963 66 6 0 -6.785225 1.404731 0.846675 67 6 0 -5.715284 2.205800 0.054909 68 6 0 -5.670831 1.773297 -1.417722 69 6 0 -5.843824 0.255166 -1.534728 70 1 0 -7.960568 -0.057264 -1.846181 71 1 0 -4.731525 2.031938 0.513982 72 1 0 -6.548133 2.219355 -1.901451 73 1 0 -5.751124 -0.061246 -2.581780 74 1 0 -6.327075 0.569902 1.382932 75 8 0 -7.761182 0.867241 -0.077738 76 8 0 -7.450433 2.185832 1.765035 77 1 0 -7.522257 3.075984 1.375946 78 8 0 -6.043074 3.589792 0.129621 79 1 0 -5.530229 4.026461 -0.570750 80 8 0 -4.552345 2.319700 -2.089474 81 1 0 -3.745104 1.923252 -1.703234 82 6 0 -7.264622 -1.505161 -0.426676 83 8 0 -7.397990 -2.403042 -1.422451 84 8 0 -7.148460 -1.798916 0.743026 85 1 0 1.229390 1.513033 2.179519 86 6 0 -7.356407 -3.785951 -1.021620 87 1 0 -6.397194 -4.018364 -0.550168 88 1 0 -8.162132 -4.001025 -0.315177 89 1 0 -7.483011 -4.359904 -1.939932 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1263244 0.0240509 0.0224584 Leave Link 202 at Thu Mar 27 13:53:42 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7827.2639478866 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 13:53:43 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= 841 RedAO= T EigKep= 9.95D-04 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 751 751 751 751 751 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 13:53:45 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 13:53:45 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.002067 -0.001992 -0.007441 Rot= 1.000000 -0.000408 -0.000881 0.000049 Ang= -0.11 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= -2856.86349267057 Leave Link 401 at Thu Mar 27 13:53:51 2014, MaxMem= 1048576000 cpu: 43.7 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.93647868877 DIIS: error= 3.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.93647868877 IErMin= 1 ErrMin= 3.70D-03 ErrMax= 3.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-02 BMatP= 1.59D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.70D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.401 Goal= None Shift= 0.000 GapD= 1.401 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.91D-04 MaxDP=2.20D-02 OVMax= 2.32D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.91D-04 CP: 9.99D-01 E= -2856.96647463394 Delta-E= -0.029995945175 Rises=F Damp=F DIIS: error= 5.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96647463394 IErMin= 2 ErrMin= 5.03D-04 ErrMax= 5.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-04 BMatP= 1.59D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.03D-03 Coeff-Com: -0.380D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.379D-01 0.104D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.86D-05 MaxDP=6.23D-03 DE=-3.00D-02 OVMax= 7.87D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.53D-05 CP: 1.00D+00 1.07D+00 E= -2856.96625114520 Delta-E= 0.000223488745 Rises=F Damp=F DIIS: error= 8.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96647463394 IErMin= 2 ErrMin= 5.03D-04 ErrMax= 8.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 4.45D-04 IDIUse=3 WtCom= 2.54D-01 WtEn= 7.46D-01 Coeff-Com: -0.466D-01 0.661D+00 0.386D+00 Coeff-En: 0.000D+00 0.600D+00 0.400D+00 Coeff: -0.118D-01 0.615D+00 0.396D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.79D-05 MaxDP=5.17D-03 DE= 2.23D-04 OVMax= 9.05D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.96D-05 CP: 9.99D-01 1.08D+00 4.18D-01 E= -2856.96697639166 Delta-E= -0.000725246462 Rises=F Damp=F DIIS: error= 3.63D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96697639166 IErMin= 4 ErrMin= 3.63D-04 ErrMax= 3.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-05 BMatP= 4.45D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.63D-03 Coeff-Com: -0.202D-01 0.219D+00 0.251D+00 0.550D+00 Coeff-En: 0.000D+00 0.000D+00 0.712D-01 0.929D+00 Coeff: -0.201D-01 0.218D+00 0.251D+00 0.552D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.92D-03 DE=-7.25D-04 OVMax= 2.46D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.52D-06 CP: 9.99D-01 1.08D+00 5.11D-01 6.96D-01 E= -2856.96703947050 Delta-E= -0.000063078840 Rises=F Damp=F DIIS: error= 7.06D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96703947050 IErMin= 5 ErrMin= 7.06D-05 ErrMax= 7.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-06 BMatP= 8.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.732D-02 0.655D-01 0.112D+00 0.329D+00 0.500D+00 Coeff: -0.732D-02 0.655D-01 0.112D+00 0.329D+00 0.500D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=4.10D-04 DE=-6.31D-05 OVMax= 3.92D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96726408974 Delta-E= -0.000224619236 Rises=F Damp=F DIIS: error= 7.70D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96726408974 IErMin= 1 ErrMin= 7.70D-05 ErrMax= 7.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-06 BMatP= 7.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=4.10D-04 DE=-2.25D-04 OVMax= 4.63D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.41D-05 CP: 1.00D+00 E= -2856.96726984977 Delta-E= -0.000005760030 Rises=F Damp=F DIIS: error= 4.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96726984977 IErMin= 2 ErrMin= 4.51D-05 ErrMax= 4.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-06 BMatP= 7.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D+00 0.755D+00 Coeff: 0.245D+00 0.755D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=4.80D-04 DE=-5.76D-06 OVMax= 7.34D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.23D-06 CP: 1.00D+00 1.00D+00 E= -2856.96726868035 Delta-E= 0.000001169417 Rises=F Damp=F DIIS: error= 6.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96726984977 IErMin= 2 ErrMin= 4.51D-05 ErrMax= 6.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-03 0.571D+00 0.428D+00 Coeff: 0.278D-03 0.571D+00 0.428D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=3.22D-04 DE= 1.17D-06 OVMax= 4.64D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.26D-07 CP: 1.00D+00 1.01D+00 4.33D-01 E= -2856.96727133095 Delta-E= -0.000002650597 Rises=F Damp=F DIIS: error= 7.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96727133095 IErMin= 4 ErrMin= 7.86D-06 ErrMax= 7.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-08 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-02 0.346D+00 0.272D+00 0.388D+00 Coeff: -0.540D-02 0.346D+00 0.272D+00 0.388D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.02D-07 MaxDP=4.73D-05 DE=-2.65D-06 OVMax= 7.55D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.01D+00 4.46D-01 5.15D-01 E= -2856.96727138871 Delta-E= -0.000000057764 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96727138871 IErMin= 5 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 7.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-02 0.131D+00 0.104D+00 0.199D+00 0.569D+00 Coeff: -0.267D-02 0.131D+00 0.104D+00 0.199D+00 0.569D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.24D-08 MaxDP=6.79D-06 DE=-5.78D-08 OVMax= 1.13D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.43D-08 CP: 1.00D+00 1.01D+00 4.46D-01 5.17D-01 8.06D-01 E= -2856.96727139036 Delta-E= -0.000000001646 Rises=F Damp=F DIIS: error= 2.51D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96727139036 IErMin= 6 ErrMin= 2.51D-07 ErrMax= 2.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 2.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-03 0.288D-01 0.231D-01 0.569D-01 0.257D+00 0.635D+00 Coeff: -0.734D-03 0.288D-01 0.231D-01 0.569D-01 0.257D+00 0.635D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=1.95D-06 DE=-1.65D-09 OVMax= 5.47D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.90D-08 CP: 1.00D+00 1.01D+00 4.45D-01 5.28D-01 8.46D-01 CP: 8.60D-01 E= -2856.96727139075 Delta-E= -0.000000000397 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96727139075 IErMin= 7 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-04-0.650D-02-0.497D-02-0.251D-03 0.663D-01 0.440D+00 Coeff-Com: 0.506D+00 Coeff: 0.330D-04-0.650D-02-0.497D-02-0.251D-03 0.663D-01 0.440D+00 Coeff: 0.506D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.13D-06 DE=-3.97D-10 OVMax= 3.03D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.97D-09 CP: 1.00D+00 1.01D+00 4.45D-01 5.31D-01 8.58D-01 CP: 9.19D-01 6.16D-01 E= -2856.96727139072 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 3.89D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96727139075 IErMin= 8 ErrMin= 3.89D-08 ErrMax= 3.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 6.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.839D-04-0.617D-02-0.480D-02-0.554D-02 0.110D-01 0.169D+00 Coeff-Com: 0.261D+00 0.576D+00 Coeff: 0.839D-04-0.617D-02-0.480D-02-0.554D-02 0.110D-01 0.169D+00 Coeff: 0.261D+00 0.576D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.65D-09 MaxDP=2.51D-07 DE= 2.73D-11 OVMax= 5.35D-07 SCF Done: E(RB3LYP) = -2856.96727139 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0087 KE= 2.832438003908D+03 PE=-2.234629365790D+04 EE= 8.829624434718D+03 Leave Link 502 at Thu Mar 27 13:57:14 2014, MaxMem= 1048576000 cpu: 1616.3 (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 Thu Mar 27 13:57:14 2014, MaxMem= 1048576000 cpu: 4.4 (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 Thu Mar 27 13:57:14 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 Thu Mar 27 13:58:10 2014, MaxMem= 1048576000 cpu: 443.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.04455444D+00 8.53602428D-02-1.69558823D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002682989 -0.005349721 0.004442898 2 6 0.003195166 -0.000378577 0.000161433 3 6 -0.000550562 0.000690406 0.000865373 4 6 0.000803814 0.000613200 0.000087047 5 6 -0.000755543 0.000380689 -0.001255232 6 1 -0.000269559 -0.000406597 -0.000081044 7 1 0.000474017 -0.000155482 -0.000016843 8 1 0.000550353 -0.000639832 0.000254996 9 1 -0.000457576 0.000430113 -0.000611570 10 8 -0.004376240 0.004488342 0.000650117 11 8 -0.001590948 -0.001556678 0.001152974 12 8 0.000464380 -0.000243866 -0.000253026 13 1 0.000137532 -0.000006625 0.000574001 14 8 -0.000227816 -0.000050166 -0.000174727 15 1 -0.000075443 -0.000044932 0.000072757 16 6 -0.000932222 -0.000069306 -0.002863006 17 8 0.001130306 0.000246785 -0.000894634 18 8 -0.001660006 0.000180061 -0.000149987 19 6 -0.002051875 -0.000242845 0.001205388 20 1 0.000887940 0.000042122 -0.001690103 21 1 0.000439081 0.000518087 -0.000131324 22 1 0.000598141 0.000591761 0.000099060 23 6 -0.002948288 -0.000926998 0.003761443 24 6 -0.001899225 -0.000293145 -0.002080435 25 6 -0.000501973 -0.000158641 -0.001071446 26 6 0.000284382 -0.000514238 0.001097755 27 6 0.000407871 0.000561059 -0.001836566 28 1 0.000501733 -0.000162809 -0.000872628 29 1 0.000085196 0.000504045 0.000030319 30 1 -0.000505063 0.000229734 -0.000244604 31 1 -0.000072909 0.000511198 -0.000291485 32 1 -0.000422559 -0.000631193 -0.000113099 33 8 -0.001132451 0.001539325 0.000189035 34 8 0.000738612 0.000553645 0.000547977 35 8 0.000873409 -0.000875481 0.000821805 36 1 -0.000310824 0.000566920 0.000051288 37 8 0.000941340 -0.000695806 -0.000285207 38 1 0.000629595 0.001352353 0.000216085 39 6 0.007873905 0.001558095 -0.006518224 40 8 -0.001942776 0.001483802 -0.001075256 41 8 -0.003578517 -0.001039139 0.002241214 42 6 -0.000908819 0.001079056 0.000540492 43 6 0.000416098 -0.000147852 -0.000394078 44 6 -0.000661546 0.000013188 -0.000462925 45 6 0.000070402 0.000447174 0.000213924 46 6 0.001197974 -0.000571449 -0.000193077 47 1 0.001173758 -0.000447655 -0.000399941 48 1 -0.000496264 0.000324163 0.000912083 49 1 0.000545151 0.000230411 -0.000834936 50 1 -0.000264982 0.000480233 -0.000020176 51 1 -0.000057993 -0.000036686 0.000411558 52 8 -0.002381791 -0.000063839 0.000161947 53 8 0.000692411 0.002367344 0.000870988 54 8 -0.000788066 -0.000520926 0.000077624 55 1 -0.000301602 -0.000441767 -0.000731916 56 8 0.002218111 -0.000342030 0.001091931 57 1 -0.000611428 -0.000114821 -0.000397631 58 6 0.002924979 0.000961863 -0.001843002 59 8 -0.001086005 0.000459780 0.000276347 60 8 0.001059311 -0.001815627 0.001281982 61 6 -0.000083284 -0.000199925 -0.000261669 62 1 0.000121813 -0.000100584 0.000369971 63 1 0.000114701 -0.000022072 -0.000182852 64 1 -0.000244569 0.000005242 0.000140238 65 6 0.001586355 0.000460930 -0.001093691 66 6 -0.001126206 -0.000269716 -0.000212016 67 6 -0.000376613 0.000075740 0.000016392 68 6 -0.000048770 -0.001472953 -0.000099074 69 6 -0.000695367 -0.000051013 -0.000789122 70 1 0.000098703 -0.000430983 0.000215030 71 1 0.000069912 -0.000137192 0.000267727 72 1 0.000273136 -0.000188092 0.000120706 73 1 0.000105404 0.000043467 0.000566836 74 1 -0.000116984 0.000128158 0.000016871 75 8 0.000659022 -0.000438977 -0.000106780 76 8 0.000929973 -0.000493286 0.000243915 77 1 0.000091368 0.000388072 -0.000473950 78 8 0.000388445 0.000028806 0.000496819 79 1 -0.000280725 0.000419149 -0.000033939 80 8 0.000908691 -0.000304773 0.000803760 81 1 0.000574512 -0.000207920 -0.000783475 82 6 -0.003126273 -0.000717266 0.002719146 83 8 0.000770819 -0.000153868 -0.000636932 84 8 0.000959539 0.000644280 -0.001250582 85 1 -0.001756962 -0.001660239 0.003364130 86 6 0.000027143 0.000058380 0.000055118 87 1 -0.000204341 -0.000008114 -0.000109851 88 1 0.000181517 0.000037893 -0.000193941 89 1 0.000021956 0.000106629 0.000257497 ------------------------------------------------------------------- Cartesian Forces: Max 0.007873905 RMS 0.001276526 Leave Link 716 at Thu Mar 27 13:58:10 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 0.007147509 RMS 0.001231909 Search for a local minimum. Step number 32 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12319D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 32 31 DE= 6.96D-04 DEPred=-2.04D-03 R=-3.41D-01 Trust test=-3.41D-01 RLast= 4.40D-01 DXMaxT set to 7.84D-01 ITU= -1 1 -1 1 1 1 1 1 1 0 1 0 0 0 -1 0 -1 1 1 0 ITU= 1 0 0 1 0 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58938. Iteration 1 RMS(Cart)= 0.04468165 RMS(Int)= 0.00047923 Iteration 2 RMS(Cart)= 0.00141693 RMS(Int)= 0.00004626 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00004626 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004626 ITry= 1 IFail=0 DXMaxC= 2.40D-01 DCOld= 1.00D+10 DXMaxT= 7.84D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52356 0.00070 0.00240 0.00000 0.00238 2.52595 R2 2.59648 0.00191 -0.00058 0.00000 -0.00058 2.59589 R3 2.84968 -0.00169 -0.00053 0.00000 -0.00053 2.84915 R4 2.89063 -0.00066 -0.00376 0.00000 -0.00372 2.88690 R5 2.06642 -0.00053 -0.00085 0.00000 -0.00085 2.06557 R6 2.70565 -0.00224 -0.00307 0.00000 -0.00307 2.70258 R7 2.66398 0.00028 0.00497 0.00000 0.00497 2.66895 R8 2.89856 0.00018 -0.00051 0.00000 -0.00052 2.89804 R9 2.07073 -0.00043 -0.00084 0.00000 -0.00084 2.06988 R10 2.68006 -0.00056 -0.00053 0.00000 -0.00053 2.67954 R11 2.83670 -0.00019 -0.00096 0.00000 -0.00097 2.83573 R12 2.08773 -0.00038 -0.00136 0.00000 -0.00136 2.08637 R13 2.68483 -0.00012 -0.00021 0.00000 -0.00021 2.68462 R14 2.05001 0.00009 -0.00002 0.00000 -0.00002 2.04999 R15 2.72246 -0.00207 -0.00333 0.00000 -0.00333 2.71912 R16 1.83736 -0.00009 0.00000 0.00000 0.00000 1.83736 R17 1.83818 0.00003 0.00013 0.00000 0.00013 1.83831 R18 2.52893 0.00139 0.00229 0.00000 0.00229 2.53122 R19 2.29804 0.00055 0.00035 0.00000 0.00035 2.29839 R20 2.72368 0.00072 0.00204 0.00000 0.00204 2.72573 R21 2.06821 -0.00139 -0.00308 0.00000 -0.00308 2.06514 R22 2.06011 0.00023 0.00034 0.00000 0.00034 2.06045 R23 2.06399 0.00007 -0.00035 0.00000 -0.00035 2.06363 R24 2.90226 0.00029 0.00041 0.00000 0.00041 2.90267 R25 2.07904 -0.00061 -0.00148 0.00000 -0.00148 2.07756 R26 2.70950 -0.00077 -0.00003 0.00000 -0.00003 2.70947 R27 2.91041 -0.00053 0.00139 0.00000 0.00139 2.91179 R28 2.89045 -0.00008 0.00051 0.00000 0.00051 2.89096 R29 2.06957 -0.00061 -0.00148 0.00000 -0.00148 2.06809 R30 2.70444 0.00142 0.00101 0.00000 0.00101 2.70545 R31 2.66381 -0.00500 -0.00553 0.00000 -0.00553 2.65828 R32 2.94492 -0.00014 0.00217 0.00000 0.00218 2.94710 R33 2.06414 -0.00017 -0.00077 0.00000 -0.00077 2.06338 R34 2.68757 0.00022 0.00148 0.00000 0.00148 2.68905 R35 2.95729 -0.00090 -0.00323 0.00000 -0.00323 2.95406 R36 2.08227 -0.00034 -0.00079 0.00000 -0.00079 2.08148 R37 2.64954 0.00100 -0.00046 0.00000 -0.00046 2.64908 R38 2.06587 -0.00037 -0.00147 0.00000 -0.00147 2.06441 R39 2.72348 -0.00327 -0.00421 0.00000 -0.00421 2.71927 R40 1.83501 0.00030 0.00019 0.00000 0.00019 1.83519 R41 1.85097 0.00028 0.00295 0.00000 0.00295 1.85392 R42 2.51551 0.00143 -0.00189 0.00000 -0.00189 2.51362 R43 2.28953 -0.00142 -0.00085 0.00000 -0.00085 2.28867 R44 1.86308 -0.00047 -0.00023 0.00000 -0.00023 1.86285 R45 2.92638 -0.00329 -0.00194 0.00000 -0.00193 2.92444 R46 2.07808 -0.00101 -0.00175 0.00000 -0.00175 2.07633 R47 2.69765 -0.00068 -0.00232 0.00000 -0.00232 2.69533 R48 2.88090 0.00058 0.00137 0.00000 0.00137 2.88227 R49 2.92204 0.00054 0.00046 0.00000 0.00045 2.92248 R50 2.06661 -0.00040 -0.00032 0.00000 -0.00032 2.06629 R51 2.69068 -0.00096 -0.00295 0.00000 -0.00295 2.68773 R52 2.66031 -0.00181 -0.00294 0.00000 -0.00294 2.65737 R53 2.88163 0.00242 0.00366 0.00000 0.00366 2.88529 R54 2.07996 -0.00054 -0.00180 0.00000 -0.00180 2.07816 R55 2.67924 -0.00029 0.00035 0.00000 0.00035 2.67959 R56 2.94771 -0.00056 -0.00329 0.00000 -0.00328 2.94442 R57 2.07127 -0.00039 -0.00072 0.00000 -0.00072 2.07055 R58 2.67933 -0.00026 -0.00157 0.00000 -0.00157 2.67776 R59 2.05571 -0.00017 -0.00087 0.00000 -0.00087 2.05484 R60 2.71938 -0.00237 -0.00224 0.00000 -0.00224 2.71714 R61 1.84068 0.00017 0.00042 0.00000 0.00042 1.84109 R62 1.83942 -0.00058 -0.00148 0.00000 -0.00148 1.83794 R63 2.52867 0.00023 -0.00207 0.00000 -0.00207 2.52660 R64 2.29477 0.00127 -0.00007 0.00000 -0.00007 2.29470 R65 2.72685 -0.00032 -0.00029 0.00000 -0.00029 2.72657 R66 2.05960 -0.00037 -0.00097 0.00000 -0.00097 2.05864 R67 2.06458 -0.00020 -0.00036 0.00000 -0.00036 2.06422 R68 2.06508 -0.00026 -0.00070 0.00000 -0.00070 2.06438 R69 2.94773 -0.00048 -0.00272 0.00000 -0.00272 2.94501 R70 2.06861 -0.00024 -0.00023 0.00000 -0.00023 2.06838 R71 2.66606 -0.00026 -0.00080 0.00000 -0.00080 2.66526 R72 2.89767 0.00033 0.00276 0.00000 0.00276 2.90044 R73 2.93570 -0.00023 0.00085 0.00000 0.00085 2.93655 R74 2.06527 -0.00014 -0.00023 0.00000 -0.00023 2.06504 R75 2.73582 -0.00004 -0.00346 0.00000 -0.00346 2.73236 R76 2.60207 -0.00070 -0.00115 0.00000 -0.00115 2.60092 R77 2.90162 0.00012 0.00282 0.00000 0.00281 2.90444 R78 2.07763 0.00020 -0.00042 0.00000 -0.00042 2.07721 R79 2.69142 0.00044 0.00029 0.00000 0.00029 2.69171 R80 2.89587 -0.00191 -0.00310 0.00000 -0.00310 2.89277 R81 2.07235 -0.00035 -0.00078 0.00000 -0.00078 2.07157 R82 2.67302 0.00097 0.00186 0.00000 0.00186 2.67488 R83 2.07442 -0.00055 -0.00149 0.00000 -0.00149 2.07293 R84 1.84083 0.00054 0.00137 0.00000 0.00137 1.84220 R85 1.83626 0.00006 -0.00015 0.00000 -0.00015 1.83610 R86 1.84961 0.00025 0.00006 0.00000 0.00006 1.84967 R87 2.54626 0.00035 0.00152 0.00000 0.00152 2.54778 R88 2.28960 -0.00127 -0.00195 0.00000 -0.00195 2.28766 R89 2.72201 -0.00019 -0.00081 0.00000 -0.00081 2.72120 R90 2.06696 -0.00023 -0.00046 0.00000 -0.00046 2.06650 R91 2.06535 -0.00027 -0.00051 0.00000 -0.00051 2.06484 R92 2.06036 -0.00028 -0.00056 0.00000 -0.00056 2.05980 A1 2.18947 -0.00166 -0.00384 0.00000 -0.00380 2.18567 A2 2.20838 -0.00557 -0.02447 0.00000 -0.02442 2.18397 A3 1.87967 0.00715 0.02559 0.00000 0.02568 1.90535 A4 1.96290 -0.00124 -0.00561 0.00000 -0.00562 1.95728 A5 1.94408 0.00125 0.00275 0.00000 0.00274 1.94682 A6 1.86297 0.00294 -0.00049 0.00000 -0.00046 1.86252 A7 1.82182 0.00079 0.00544 0.00000 0.00544 1.82726 A8 1.93060 0.00061 -0.00347 0.00000 -0.00346 1.92715 A9 1.94329 -0.00459 0.00129 0.00000 0.00130 1.94460 A10 1.93374 -0.00056 0.00080 0.00000 0.00081 1.93455 A11 1.88777 -0.00035 -0.00269 0.00000 -0.00269 1.88507 A12 1.96052 0.00055 -0.00257 0.00000 -0.00257 1.95795 A13 1.88092 0.00058 0.00108 0.00000 0.00108 1.88200 A14 1.94227 -0.00003 0.00125 0.00000 0.00125 1.94352 A15 1.85431 -0.00017 0.00219 0.00000 0.00219 1.85650 A16 1.91497 0.00071 -0.00316 0.00000 -0.00315 1.91182 A17 1.89026 -0.00018 0.00034 0.00000 0.00032 1.89058 A18 1.92903 -0.00012 0.00186 0.00000 0.00188 1.93091 A19 1.90003 -0.00100 -0.00176 0.00000 -0.00176 1.89826 A20 1.90616 0.00054 0.00261 0.00000 0.00261 1.90876 A21 1.92313 0.00004 -0.00001 0.00000 0.00000 1.92312 A22 2.10595 0.00048 0.00328 0.00000 0.00327 2.10922 A23 2.11381 -0.00110 -0.00587 0.00000 -0.00584 2.10797 A24 2.06013 0.00059 0.00339 0.00000 0.00342 2.06355 A25 2.05052 0.00045 0.00240 0.00000 0.00241 2.05294 A26 2.02172 -0.00435 -0.00193 0.00000 -0.00193 2.01979 A27 1.87251 0.00001 -0.00199 0.00000 -0.00199 1.87051 A28 1.84525 -0.00020 -0.00125 0.00000 -0.00125 1.84401 A29 2.10371 -0.00149 0.00204 0.00000 0.00206 2.10577 A30 2.09873 -0.00088 -0.00150 0.00000 -0.00148 2.09725 A31 2.08060 0.00235 -0.00092 0.00000 -0.00090 2.07970 A32 2.12351 -0.00011 -0.00341 0.00000 -0.00341 2.12011 A33 1.93394 0.00169 0.00898 0.00000 0.00899 1.94293 A34 1.82944 0.00051 0.00069 0.00000 0.00070 1.83013 A35 1.93297 0.00072 0.00226 0.00000 0.00226 1.93524 A36 1.92287 -0.00082 -0.00386 0.00000 -0.00385 1.91902 A37 1.92233 -0.00118 -0.00445 0.00000 -0.00444 1.91789 A38 1.92050 -0.00087 -0.00353 0.00000 -0.00353 1.91697 A39 1.89258 -0.00081 -0.00125 0.00000 -0.00125 1.89133 A40 1.98804 -0.00077 -0.00104 0.00000 -0.00103 1.98701 A41 1.92763 0.00119 -0.00355 0.00000 -0.00354 1.92409 A42 1.88499 0.00127 0.00261 0.00000 0.00260 1.88760 A43 1.86313 0.00062 0.00603 0.00000 0.00603 1.86916 A44 1.90288 -0.00140 -0.00217 0.00000 -0.00216 1.90072 A45 1.91526 -0.00120 -0.00497 0.00000 -0.00497 1.91029 A46 1.87494 0.00107 0.00130 0.00000 0.00130 1.87624 A47 2.02787 0.00422 0.00352 0.00000 0.00352 2.03139 A48 1.93074 0.00073 0.00349 0.00000 0.00349 1.93423 A49 1.81784 -0.00105 0.00021 0.00000 0.00020 1.81804 A50 1.89692 -0.00389 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-3.11343 0.00009 0.00010 0.00000 0.00010 -3.11334 D180 -1.02226 0.00008 -0.00031 0.00000 -0.00031 -1.02257 D181 1.08742 -0.00006 -0.00161 0.00000 -0.00161 1.08582 D182 -2.56537 -0.00116 -0.00066 0.00000 -0.00065 -2.56603 D183 1.59160 0.00091 0.00684 0.00000 0.00684 1.59845 D184 -0.50201 0.00009 -0.00043 0.00000 -0.00043 -0.50244 D185 1.68265 -0.00139 -0.00325 0.00000 -0.00326 1.67939 D186 -0.44356 0.00068 0.00425 0.00000 0.00424 -0.43932 D187 -2.53717 -0.00014 -0.00303 0.00000 -0.00303 -2.54020 D188 -0.51992 -0.00088 -0.00150 0.00000 -0.00151 -0.52143 D189 -2.64613 0.00119 0.00599 0.00000 0.00599 -2.64014 D190 1.54344 0.00038 -0.00128 0.00000 -0.00128 1.54216 D191 -0.67184 -0.00088 -0.00902 0.00000 -0.00903 -0.68086 D192 -2.72888 -0.00060 -0.01050 0.00000 -0.01050 -2.73938 D193 1.49848 -0.00003 -0.00310 0.00000 -0.00310 1.49537 D194 -1.42207 0.00031 0.01694 0.00000 0.01695 -1.40512 D195 1.70976 -0.00069 -0.00621 0.00000 -0.00621 1.70355 D196 0.61937 0.00063 0.01949 0.00000 0.01950 0.63887 D197 -2.53199 -0.00037 -0.00367 0.00000 -0.00366 -2.53565 D198 2.64913 0.00058 0.01626 0.00000 0.01624 2.66537 D199 -0.50223 -0.00042 -0.00690 0.00000 -0.00691 -0.50914 D200 1.70227 0.00006 -0.00073 0.00000 -0.00073 1.70154 D201 -0.40003 0.00015 -0.00040 0.00000 -0.00040 -0.40043 D202 -2.48189 0.00045 0.00163 0.00000 0.00163 -2.48026 D203 -0.37714 0.00021 -0.00099 0.00000 -0.00099 -0.37813 D204 -2.47944 0.00029 -0.00066 0.00000 -0.00066 -2.48010 D205 1.72189 0.00060 0.00138 0.00000 0.00138 1.72326 D206 -2.47133 -0.00036 -0.00572 0.00000 -0.00572 -2.47704 D207 1.70956 -0.00028 -0.00538 0.00000 -0.00538 1.70417 D208 -0.37230 0.00002 -0.00335 0.00000 -0.00335 -0.37565 D209 1.12385 0.00030 0.00639 0.00000 0.00639 1.13024 D210 -0.98357 0.00007 0.00583 0.00000 0.00583 -0.97774 D211 -3.02030 -0.00030 0.00547 0.00000 0.00547 -3.01483 D212 0.59562 0.00030 0.01434 0.00000 0.01435 0.60996 D213 2.73343 -0.00010 0.01132 0.00000 0.01132 2.74475 D214 -1.51048 -0.00017 0.01336 0.00000 0.01336 -1.49713 D215 -0.68417 -0.00014 -0.00082 0.00000 -0.00082 -0.68499 D216 1.32168 0.00000 0.00188 0.00000 0.00188 1.32356 D217 -2.96052 0.00041 0.00109 0.00000 0.00109 -2.95943 D218 1.41307 -0.00030 -0.00246 0.00000 -0.00246 1.41061 D219 -2.86426 -0.00016 0.00023 0.00000 0.00023 -2.86403 D220 -0.86328 0.00025 -0.00056 0.00000 -0.00055 -0.86383 D221 -2.77390 -0.00006 -0.00028 0.00000 -0.00028 -2.77419 D222 -0.76805 0.00009 0.00242 0.00000 0.00242 -0.76564 D223 1.23293 0.00050 0.00163 0.00000 0.00163 1.23456 D224 -2.85718 0.00009 0.01344 0.00000 0.01344 -2.84375 D225 -0.73651 -0.00010 0.01335 0.00000 0.01335 -0.72315 D226 1.35469 0.00031 0.01622 0.00000 0.01622 1.37091 D227 -0.94542 -0.00082 -0.00005 0.00000 -0.00005 -0.94547 D228 1.11186 0.00002 -0.00049 0.00000 -0.00049 1.11137 D229 -3.08169 0.00045 0.00324 0.00000 0.00323 -3.07846 D230 -2.95544 -0.00071 -0.00126 0.00000 -0.00126 -2.95671 D231 -0.89816 0.00013 -0.00170 0.00000 -0.00170 -0.89986 D232 1.19147 0.00056 0.00203 0.00000 0.00202 1.19349 D233 1.29206 -0.00084 -0.00262 0.00000 -0.00262 1.28944 D234 -2.93385 0.00000 -0.00307 0.00000 -0.00306 -2.93691 D235 -0.84421 0.00043 0.00066 0.00000 0.00066 -0.84355 D236 1.15824 0.00011 0.00346 0.00000 0.00346 1.16170 D237 -1.06835 0.00065 0.00767 0.00000 0.00767 -1.06068 D238 -3.11159 0.00039 0.00390 0.00000 0.00390 -3.10769 D239 3.10120 -0.00048 -0.00608 0.00000 -0.00608 3.09512 D240 -0.03082 0.00051 0.01663 0.00000 0.01663 -0.01419 D241 -1.05855 -0.00001 0.00333 0.00000 0.00333 -1.05522 D242 1.04659 0.00002 0.00425 0.00000 0.00425 1.05084 D243 3.13652 -0.00002 0.00321 0.00000 0.00321 3.13973 Item Value Threshold Converged? Maximum Force 0.007148 0.000450 NO RMS Force 0.001232 0.000300 NO Maximum Displacement 0.240375 0.001800 NO RMS Displacement 0.044735 0.001200 NO Predicted change in Energy=-6.591056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 13:58:10 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.988337 -0.491922 -0.148364 2 6 0 5.421852 0.630378 1.280181 3 6 0 5.657495 1.864178 0.410685 4 6 0 5.805287 1.471929 -1.064496 5 6 0 6.761076 0.321333 -1.184542 6 1 0 6.596559 2.328998 0.729843 7 1 0 4.817009 1.153251 -1.439588 8 1 0 7.208435 0.124724 -2.153056 9 1 0 5.436775 0.869035 2.346756 10 8 0 6.460622 -0.337858 1.110524 11 8 0 4.163422 0.106896 0.909988 12 8 0 4.647104 2.843470 0.585853 13 1 0 3.796493 2.374256 0.626353 14 8 0 6.289267 2.567944 -1.827861 15 1 0 5.698884 3.312923 -1.621040 16 6 0 7.707789 -1.814676 -0.225093 17 8 0 8.924612 -1.899096 -0.778615 18 8 0 7.172367 -2.826338 0.186169 19 6 0 9.728061 -0.724522 -1.013860 20 1 0 9.612698 0.003866 -0.207382 21 1 0 10.755197 -1.089314 -1.041615 22 1 0 9.472664 -0.263388 -1.970235 23 6 0 2.409799 -0.535089 2.447410 24 6 0 1.436249 -0.769820 0.222147 25 6 0 1.975335 -2.200797 0.176567 26 6 0 3.394359 -2.238592 0.822401 27 6 0 3.680978 -0.985778 1.712321 28 1 0 2.184185 -1.271095 3.232308 29 1 0 2.082672 -2.537013 -0.856712 30 1 0 3.395199 -3.111465 1.494212 31 1 0 4.435775 -1.234160 2.461991 32 1 0 2.149816 -0.095962 -0.262024 33 8 0 1.259625 -0.419959 1.599119 34 8 0 0.226530 -0.535492 -0.456433 35 8 0 1.071221 -3.109413 0.794529 36 1 0 0.879068 -2.778671 1.687169 37 8 0 4.324164 -2.378690 -0.217295 38 1 0 5.208915 -2.611437 0.136977 39 6 0 2.650073 0.815723 3.148701 40 8 0 1.806213 1.794565 2.833942 41 8 0 3.571412 0.952920 3.922722 42 6 0 -1.999593 0.303206 0.087855 43 6 0 -3.640983 -0.776481 -1.285882 44 6 0 -3.147839 -2.067481 -0.591744 45 6 0 -1.622230 -2.111997 -0.633562 46 6 0 -1.028491 -0.900343 0.145611 47 1 0 -2.688774 0.196061 0.936852 48 1 0 -3.547094 -2.920335 -1.159733 49 1 0 -1.262376 -3.030420 -0.156558 50 1 0 -0.879801 -1.164961 1.189765 51 1 0 -3.715706 -0.919251 -2.367376 52 8 0 -2.740076 0.313160 -1.131138 53 8 0 -4.902034 -0.489551 -0.733731 54 8 0 -3.537326 -2.130800 0.770221 55 1 0 -4.490837 -1.934704 0.809648 56 8 0 -1.258267 -2.082035 -2.002706 57 1 0 -0.395518 -1.634581 -2.040015 58 6 0 -1.312279 1.652350 0.271566 59 8 0 -1.746214 2.575870 -0.592395 60 8 0 -0.505776 1.880910 1.150112 61 6 0 -1.187307 3.896880 -0.436405 62 1 0 -1.676227 4.504059 -1.197355 63 1 0 -1.394977 4.280599 0.565011 64 1 0 -0.107025 3.870359 -0.596657 65 6 0 -7.268982 -0.074967 -0.969019 66 6 0 -6.753966 1.401964 0.869104 67 6 0 -5.683606 2.195226 0.069206 68 6 0 -5.659667 1.766900 -1.406671 69 6 0 -5.848962 0.252205 -1.521474 70 1 0 -7.969316 -0.051037 -1.809838 71 1 0 -4.697843 2.008209 0.518160 72 1 0 -6.535713 2.224858 -1.880517 73 1 0 -5.769116 -0.070396 -2.566869 74 1 0 -6.299895 0.559772 1.397007 75 8 0 -7.743943 0.880481 -0.046663 76 8 0 -7.393610 2.187881 1.800517 77 1 0 -7.467382 3.077680 1.409180 78 8 0 -5.996331 3.582112 0.156630 79 1 0 -5.498472 4.020178 -0.553503 80 8 0 -4.541201 2.303022 -2.088728 81 1 0 -3.733588 1.894659 -1.715826 82 6 0 -7.278779 -1.495495 -0.387850 83 8 0 -7.409852 -2.397447 -1.381336 84 8 0 -7.151993 -1.783859 0.781023 85 1 0 1.102189 1.468250 2.225974 86 6 0 -7.373309 -3.778590 -0.975496 87 1 0 -6.418508 -4.011358 -0.495894 88 1 0 -8.184948 -3.990692 -0.275375 89 1 0 -7.493742 -4.355874 -1.892197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1267383 0.0241100 0.0225050 Leave Link 202 at Thu Mar 27 13:58:10 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7834.4865760106 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 13:58:10 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= 841 RedAO= T EigKep= 1.00D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 751 751 751 751 751 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 13:58:13 2014, MaxMem= 1048576000 cpu: 20.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 13:58:13 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.001007 -0.000804 -0.002958 Rot= 1.000000 -0.000167 -0.000359 0.000019 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.001052 0.001192 0.004484 Rot= 1.000000 0.000241 0.000522 -0.000030 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.11D-01 Max alpha theta= 3.222 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 13:58:17 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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.96844318083 DIIS: error= 1.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96844318083 IErMin= 1 ErrMin= 1.19D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-05 BMatP= 1.81D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 18.980 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=1.06D-03 OVMax= 9.77D-04 Cycle 2 Pass 0 IDiag 1: RMSU= 2.58D-05 CP: 1.00D+00 E= -2856.96842651429 Delta-E= 0.000016666538 Rises=F Damp=F DIIS: error= 9.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96844318083 IErMin= 2 ErrMin= 9.23D-05 ErrMax= 9.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 1.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.446D+00 0.554D+00 Coeff: 0.446D+00 0.554D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.01D-06 MaxDP=8.73D-04 DE= 1.67D-05 OVMax= 8.64D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96868762450 Delta-E= -0.000261110205 Rises=F Damp=F DIIS: error= 6.28D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96868762450 IErMin= 1 ErrMin= 6.28D-05 ErrMax= 6.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.01D-06 MaxDP=8.73D-04 DE=-2.61D-04 OVMax= 1.14D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.42D-05 CP: 1.00D+00 E= -2856.96868424207 Delta-E= 0.000003382429 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96868762450 IErMin= 1 ErrMin= 6.28D-05 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 1.18D-05 IDIUse=3 WtCom= 4.82D-01 WtEn= 5.18D-01 Coeff-Com: 0.566D+00 0.434D+00 Coeff-En: 0.585D+00 0.415D+00 Coeff: 0.576D+00 0.424D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=7.59D-04 DE= 3.38D-06 OVMax= 1.06D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.98D-06 CP: 1.00D+00 9.58D-01 E= -2856.96869625205 Delta-E= -0.000012009978 Rises=F Damp=F DIIS: error= 3.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96869625205 IErMin= 3 ErrMin= 3.88D-05 ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-01 0.241D+00 0.722D+00 Coeff: 0.376D-01 0.241D+00 0.722D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=2.46D-04 DE=-1.20D-05 OVMax= 3.72D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 9.77D-01 7.35D-01 E= -2856.96869727106 Delta-E= -0.000001019011 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96869727106 IErMin= 4 ErrMin= 2.27D-05 ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-07 BMatP= 1.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-02 0.141D+00 0.500D+00 0.365D+00 Coeff: -0.620D-02 0.141D+00 0.500D+00 0.365D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.73D-07 MaxDP=1.02D-04 DE=-1.02D-06 OVMax= 9.66D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 9.77D-01 7.69D-01 3.82D-01 E= -2856.96869766720 Delta-E= -0.000000396141 Rises=F Damp=F DIIS: error= 8.72D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96869766720 IErMin= 5 ErrMin= 8.72D-07 ErrMax= 8.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 5.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-02 0.660D-01 0.235D+00 0.175D+00 0.528D+00 Coeff: -0.317D-02 0.660D-01 0.235D+00 0.175D+00 0.528D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.43D-08 MaxDP=6.49D-06 DE=-3.96D-07 OVMax= 8.45D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.02D-08 CP: 1.00D+00 9.77D-01 7.69D-01 3.92D-01 8.74D-01 E= -2856.96869766793 Delta-E= -0.000000000733 Rises=F Damp=F DIIS: error= 6.21D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96869766793 IErMin= 6 ErrMin= 6.21D-07 ErrMax= 6.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-10 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.758D-03 0.130D-01 0.471D-01 0.359D-01 0.364D+00 0.541D+00 Coeff: -0.758D-03 0.130D-01 0.471D-01 0.359D-01 0.364D+00 0.541D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=2.97D-06 DE=-7.33D-10 OVMax= 4.44D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 9.77D-01 7.69D-01 3.90D-01 9.19D-01 CP: 6.96D-01 E= -2856.96869766839 Delta-E= -0.000000000462 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96869766839 IErMin= 7 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-11 BMatP= 4.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-04-0.367D-03-0.696D-03-0.110D-03 0.143D+00 0.306D+00 Coeff-Com: 0.552D+00 Coeff: -0.666D-04-0.367D-03-0.696D-03-0.110D-03 0.143D+00 0.306D+00 Coeff: 0.552D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.31D-09 MaxDP=7.35D-07 DE=-4.62D-10 OVMax= 1.08D-06 SCF Done: E(RB3LYP) = -2856.96869767 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0086 KE= 2.832494537478D+03 PE=-2.236071952042D+04 EE= 8.836769709267D+03 Leave Link 502 at Thu Mar 27 14:00:58 2014, MaxMem= 1048576000 cpu: 1285.8 (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 Thu Mar 27 14:00:59 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 14:00:59 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 Thu Mar 27 14:01:55 2014, MaxMem= 1048576000 cpu: 447.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.26479095D-01 1.01896630D-01-1.75619774D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001551363 -0.004212964 0.001587861 2 6 0.001924883 -0.000570038 0.000008665 3 6 -0.000582142 0.000947795 0.000391100 4 6 0.000910577 0.000478720 0.000138041 5 6 -0.000422395 0.000893531 -0.000723991 6 1 0.000016168 -0.000002416 -0.000187223 7 1 0.000005451 -0.000195042 -0.000052952 8 1 -0.000483943 -0.000276818 0.000137338 9 1 -0.000073753 -0.000250871 -0.000322763 10 8 -0.002443331 0.002102338 0.000152845 11 8 -0.000415516 -0.000899222 0.000015516 12 8 0.000380862 -0.000124449 -0.000198574 13 1 -0.000118914 0.000132191 0.000201391 14 8 -0.000140915 -0.000085707 0.000013798 15 1 -0.000035724 -0.000046253 -0.000040926 16 6 -0.002000453 -0.000442242 -0.000775745 17 8 0.000556463 0.003283017 -0.000843027 18 8 -0.001950772 0.000541965 0.000193582 19 6 0.000482921 -0.001565904 0.001137577 20 1 0.000104319 -0.000012842 -0.000723680 21 1 0.000411238 0.000249395 -0.000333199 22 1 0.000449837 0.000018762 -0.000197778 23 6 -0.000033015 0.000281409 0.000552711 24 6 -0.000162232 -0.000115789 -0.001380205 25 6 0.000150099 -0.000062319 -0.000317964 26 6 -0.000154285 0.000138687 0.001067724 27 6 -0.000378718 0.000575859 -0.000542725 28 1 -0.000046214 0.000113207 -0.000119755 29 1 -0.000137481 0.000245720 -0.000225375 30 1 -0.000133567 -0.000087818 -0.000103410 31 1 0.000004854 -0.000011879 0.000276989 32 1 0.000078201 0.000115556 0.000175547 33 8 -0.000158280 -0.000295193 0.000670624 34 8 0.000353787 -0.000274746 0.000214194 35 8 0.001155303 -0.000365353 0.000412937 36 1 -0.000384009 0.000384994 -0.000024255 37 8 0.002659172 -0.001446569 -0.000021320 38 1 -0.000830498 0.000838747 -0.000542230 39 6 0.000677557 -0.001045194 0.000370254 40 8 -0.000107865 0.000854135 -0.000302951 41 8 -0.000410154 0.000130811 0.000090876 42 6 -0.000566580 0.000440196 0.000613174 43 6 0.000165143 -0.000496231 -0.000707999 44 6 -0.000046525 0.000484010 0.000046215 45 6 -0.000058539 0.000104922 0.000428437 46 6 0.000079178 -0.000189653 -0.000309738 47 1 -0.000073529 -0.000071826 -0.000225139 48 1 -0.000075669 -0.000042319 0.000160731 49 1 -0.000105248 -0.000005724 -0.000214477 50 1 -0.000067804 0.000120533 -0.000040944 51 1 0.000085430 -0.000002978 0.000172141 52 8 -0.000070139 0.000323868 -0.000130726 53 8 0.000132621 0.000335601 0.001005439 54 8 -0.000402449 -0.000100376 -0.000165245 55 1 0.000096114 -0.000063444 -0.000041555 56 8 0.000514825 -0.000223539 -0.000088870 57 1 -0.000001510 0.000057234 -0.000105702 58 6 0.000502558 -0.000260739 -0.000627607 59 8 -0.000164942 -0.000126997 0.000368951 60 8 0.000246265 0.000022380 0.000565165 61 6 0.000041997 0.000194351 -0.000034220 62 1 0.000008597 -0.000034286 0.000060330 63 1 -0.000005946 -0.000047377 -0.000047096 64 1 -0.000050541 -0.000028999 -0.000006788 65 6 -0.000371466 -0.000181596 -0.000204283 66 6 0.000454271 -0.000063749 0.000402193 67 6 -0.000348833 -0.000061587 -0.000308848 68 6 0.000442539 0.000316631 0.000058591 69 6 -0.000594583 -0.000654633 -0.000127511 70 1 0.000025880 0.000115144 0.000080418 71 1 0.000149709 -0.000034471 0.000071683 72 1 -0.000033632 -0.000113794 0.000075459 73 1 0.000112790 0.000222544 0.000022080 74 1 0.000047565 0.000094367 -0.000096377 75 8 -0.000406063 0.000060832 -0.000282314 76 8 -0.000202276 0.000110340 -0.000219119 77 1 0.000114645 0.000025774 0.000081355 78 8 0.000189525 0.000035723 0.000174321 79 1 -0.000073400 0.000060264 -0.000066096 80 8 -0.000213596 -0.000324758 0.000481870 81 1 0.000233721 -0.000115692 -0.000491849 82 6 0.000782787 -0.000134927 0.000012715 83 8 -0.000225564 0.000101932 -0.000195580 84 8 -0.000111508 0.000147229 -0.000048209 85 1 -0.000495812 0.000059619 0.000010027 86 6 0.000044250 -0.000060507 0.000019917 87 1 -0.000038999 0.000009099 0.000000670 88 1 0.000059481 0.000028024 0.000006521 89 1 0.000006384 0.000032377 0.000038374 ------------------------------------------------------------------- Cartesian Forces: Max 0.004212964 RMS 0.000610942 Leave Link 716 at Thu Mar 27 14:01:55 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 0.005427533 RMS 0.000726956 Search for a local minimum. Step number 33 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .72696D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 30 32 31 33 ITU= 0 -1 1 -1 1 1 1 1 1 1 0 1 0 0 0 -1 0 -1 1 1 ITU= 0 1 0 0 1 0 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00235 0.00333 0.00376 0.00385 Eigenvalues --- 0.00550 0.00578 0.00600 0.00647 0.00678 Eigenvalues --- 0.00800 0.00886 0.00984 0.01099 0.01138 Eigenvalues --- 0.01271 0.01280 0.01301 0.01312 0.01380 Eigenvalues --- 0.01388 0.01454 0.01474 0.01526 0.01572 Eigenvalues --- 0.01586 0.01612 0.01637 0.01708 0.01822 Eigenvalues --- 0.01882 0.02087 0.02150 0.02198 0.02417 Eigenvalues --- 0.02561 0.02662 0.02773 0.03030 0.03048 Eigenvalues --- 0.03210 0.03232 0.03342 0.03408 0.03597 Eigenvalues --- 0.03699 0.03905 0.04028 0.04129 0.04206 Eigenvalues --- 0.04333 0.04501 0.04533 0.04568 0.04621 Eigenvalues --- 0.04781 0.04895 0.04933 0.04960 0.04990 Eigenvalues --- 0.05031 0.05139 0.05163 0.05297 0.05327 Eigenvalues --- 0.05411 0.05439 0.05470 0.05630 0.05704 Eigenvalues --- 0.05898 0.05932 0.05987 0.06081 0.06262 Eigenvalues --- 0.06421 0.06467 0.06628 0.06813 0.06856 Eigenvalues --- 0.06913 0.06966 0.06975 0.07098 0.07183 Eigenvalues --- 0.07308 0.07497 0.07581 0.07643 0.07842 Eigenvalues --- 0.07956 0.08613 0.08856 0.09409 0.09427 Eigenvalues --- 0.09638 0.09803 0.10130 0.10233 0.10257 Eigenvalues --- 0.10643 0.10672 0.10719 0.10781 0.10928 Eigenvalues --- 0.11443 0.12031 0.12452 0.12491 0.13116 Eigenvalues --- 0.14344 0.15600 0.15848 0.15875 0.15931 Eigenvalues --- 0.15953 0.15981 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16008 Eigenvalues --- 0.16009 0.16058 0.16060 0.16081 0.16130 Eigenvalues --- 0.16207 0.16458 0.16489 0.16680 0.17226 Eigenvalues --- 0.17341 0.18181 0.18314 0.18856 0.19163 Eigenvalues --- 0.19352 0.19594 0.19928 0.20196 0.20278 Eigenvalues --- 0.20501 0.20863 0.20876 0.21026 0.21708 Eigenvalues --- 0.22815 0.23284 0.23978 0.24081 0.24620 Eigenvalues --- 0.24902 0.24996 0.25010 0.25018 0.25116 Eigenvalues --- 0.25190 0.25624 0.25864 0.25937 0.26164 Eigenvalues --- 0.26779 0.26795 0.27091 0.27428 0.27608 Eigenvalues --- 0.27767 0.27789 0.28018 0.28173 0.28338 Eigenvalues --- 0.28499 0.29032 0.29790 0.30398 0.30436 Eigenvalues --- 0.30449 0.30512 0.30580 0.30608 0.30633 Eigenvalues --- 0.30694 0.30728 0.30759 0.30780 0.30875 Eigenvalues --- 0.30929 0.30994 0.31039 0.31080 0.31129 Eigenvalues --- 0.31270 0.31341 0.31561 0.31681 0.31767 Eigenvalues --- 0.31798 0.31855 0.31922 0.31929 0.31947 Eigenvalues --- 0.31956 0.32173 0.32668 0.33397 0.33574 Eigenvalues --- 0.35486 0.36246 0.36900 0.37392 0.37714 Eigenvalues --- 0.38933 0.39676 0.40103 0.40707 0.40740 Eigenvalues --- 0.40918 0.41154 0.41263 0.41356 0.41964 Eigenvalues --- 0.42235 0.42477 0.42785 0.42935 0.43060 Eigenvalues --- 0.43676 0.43731 0.43805 0.43988 0.44155 Eigenvalues --- 0.44475 0.46074 0.47197 0.47780 0.50902 Eigenvalues --- 0.51536 0.52058 0.52503 0.53047 0.53332 Eigenvalues --- 0.53549 0.53621 0.53758 0.53829 0.53869 Eigenvalues --- 0.54094 0.54114 0.54279 0.54851 0.56267 Eigenvalues --- 0.63483 0.79699 0.88031 0.90055 0.90345 Eigenvalues --- 0.90791 RFO step: Lambda=-8.44331115D-04 EMin= 8.75616391D-04 Quartic linear search produced a step of 0.00086. Iteration 1 RMS(Cart)= 0.10796766 RMS(Int)= 0.00101917 Iteration 2 RMS(Cart)= 0.00384420 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000420 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000420 ITry= 1 IFail=0 DXMaxC= 5.84D-01 DCOld= 1.00D+10 DXMaxT= 7.84D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52595 0.00091 0.00000 0.00212 0.00212 2.52807 R2 2.59589 0.00051 0.00000 -0.00154 -0.00154 2.59435 R3 2.84915 -0.00266 0.00000 -0.00433 -0.00433 2.84483 R4 2.88690 0.00063 0.00000 0.00144 0.00144 2.88835 R5 2.06557 -0.00037 0.00000 0.00020 0.00020 2.06577 R6 2.70258 -0.00252 0.00000 -0.00286 -0.00286 2.69972 R7 2.66895 -0.00110 0.00000 -0.00076 -0.00077 2.66818 R8 2.89804 -0.00013 0.00000 0.00023 0.00023 2.89827 R9 2.06988 -0.00004 0.00000 0.00056 0.00056 2.07044 R10 2.67954 -0.00018 0.00000 -0.00078 -0.00078 2.67876 R11 2.83573 -0.00046 0.00000 0.00048 0.00049 2.83622 R12 2.08637 0.00007 0.00000 0.00045 0.00045 2.08681 R13 2.68462 -0.00015 0.00000 -0.00050 -0.00050 2.68412 R14 2.04999 -0.00027 0.00000 -0.00053 -0.00053 2.04946 R15 2.71912 -0.00044 0.00000 0.00122 0.00123 2.72035 R16 1.83736 0.00005 0.00000 0.00016 0.00016 1.83752 R17 1.83831 -0.00002 0.00000 0.00004 0.00004 1.83835 R18 2.53122 0.00210 0.00000 0.00274 0.00274 2.53396 R19 2.29839 0.00047 0.00000 0.00040 0.00040 2.29879 R20 2.72573 -0.00025 0.00000 -0.00170 -0.00170 2.72402 R21 2.06514 -0.00056 0.00000 -0.00060 -0.00060 2.06454 R22 2.06045 0.00031 0.00000 0.00098 0.00098 2.06143 R23 2.06363 0.00008 0.00000 0.00041 0.00041 2.06405 R24 2.90267 0.00012 0.00000 0.00101 0.00101 2.90367 R25 2.07756 -0.00015 0.00000 -0.00030 -0.00030 2.07726 R26 2.70947 -0.00007 0.00000 -0.00066 -0.00065 2.70882 R27 2.91179 0.00002 0.00000 -0.00032 -0.00032 2.91147 R28 2.89096 0.00019 0.00000 -0.00155 -0.00156 2.88941 R29 2.06809 0.00004 0.00000 0.00086 0.00086 2.06895 R30 2.70545 0.00115 0.00000 0.00161 0.00162 2.70706 R31 2.65828 -0.00073 0.00000 -0.00060 -0.00060 2.65768 R32 2.94710 -0.00078 0.00000 -0.00215 -0.00216 2.94494 R33 2.06338 0.00013 0.00000 0.00069 0.00069 2.06407 R34 2.68905 -0.00033 0.00000 -0.00064 -0.00064 2.68841 R35 2.95406 -0.00058 0.00000 0.00023 0.00023 2.95428 R36 2.08148 0.00001 0.00000 0.00108 0.00108 2.08256 R37 2.64908 0.00169 0.00000 0.00072 0.00072 2.64980 R38 2.06441 0.00020 0.00000 0.00117 0.00117 2.06557 R39 2.71927 -0.00014 0.00000 -0.00004 -0.00004 2.71923 R40 1.83519 0.00018 0.00000 0.00013 0.00013 1.83533 R41 1.85392 -0.00114 0.00000 -0.00110 -0.00110 1.85282 R42 2.51362 0.00112 0.00000 0.00196 0.00197 2.51559 R43 2.28867 -0.00024 0.00000 0.00000 0.00000 2.28867 R44 1.86285 0.00033 0.00000 0.00069 0.00069 1.86354 R45 2.92444 -0.00021 0.00000 0.00097 0.00097 2.92541 R46 2.07633 -0.00012 0.00000 0.00014 0.00014 2.07647 R47 2.69533 0.00006 0.00000 0.00042 0.00043 2.69576 R48 2.88227 0.00005 0.00000 -0.00019 -0.00019 2.88209 R49 2.92248 -0.00012 0.00000 -0.00076 -0.00075 2.92173 R50 2.06629 -0.00018 0.00000 -0.00001 -0.00001 2.06628 R51 2.68773 0.00009 0.00000 0.00034 0.00034 2.68807 R52 2.65737 0.00004 0.00000 0.00043 0.00043 2.65780 R53 2.88529 0.00042 0.00000 0.00107 0.00107 2.88636 R54 2.07816 -0.00002 0.00000 0.00044 0.00044 2.07861 R55 2.67959 -0.00011 0.00000 -0.00013 -0.00013 2.67945 R56 2.94442 -0.00015 0.00000 -0.00054 -0.00054 2.94388 R57 2.07055 -0.00012 0.00000 0.00047 0.00047 2.07102 R58 2.67776 0.00032 0.00000 0.00033 0.00033 2.67810 R59 2.05484 -0.00008 0.00000 0.00049 0.00049 2.05533 R60 2.71714 0.00007 0.00000 0.00047 0.00047 2.71762 R61 1.84109 -0.00011 0.00000 -0.00017 -0.00017 1.84092 R62 1.83794 0.00003 0.00000 0.00005 0.00006 1.83800 R63 2.52660 -0.00020 0.00000 0.00006 0.00006 2.52666 R64 2.29470 0.00058 0.00000 0.00061 0.00061 2.29531 R65 2.72657 0.00007 0.00000 0.00016 0.00016 2.72672 R66 2.05864 -0.00007 0.00000 0.00030 0.00030 2.05893 R67 2.06422 -0.00006 0.00000 0.00014 0.00014 2.06436 R68 2.06438 -0.00005 0.00000 0.00023 0.00023 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-1.24429 D162 -2.60688 0.00045 0.00000 0.01423 0.01423 -2.59265 D163 -0.51066 -0.00003 0.00000 0.01078 0.01078 -0.49988 D164 1.56998 -0.00012 0.00001 0.01214 0.01215 1.58213 D165 1.58108 0.00045 0.00001 0.01326 0.01327 1.59435 D166 -2.60589 -0.00003 0.00001 0.00981 0.00981 -2.59607 D167 -0.52524 -0.00012 0.00001 0.01117 0.01118 -0.51406 D168 -0.54758 0.00059 0.00000 0.01563 0.01563 -0.53195 D169 1.54863 0.00011 0.00000 0.01218 0.01218 1.56081 D170 -2.65391 0.00002 0.00000 0.01355 0.01355 -2.64036 D171 2.61280 -0.00022 0.00000 0.01076 0.01076 2.62356 D172 0.51481 0.00011 0.00000 0.00923 0.00925 0.52406 D173 -1.58611 0.00000 0.00000 0.00983 0.00982 -1.57629 D174 2.73965 0.00051 0.00000 0.03535 0.03535 2.77500 D175 -1.48900 0.00074 0.00000 0.03517 0.03516 -1.45383 D176 0.66240 0.00028 0.00000 0.03115 0.03115 0.69355 D177 3.09111 -0.00015 0.00000 0.00281 0.00281 3.09392 D178 0.00873 0.00015 0.00000 -0.00159 -0.00159 0.00714 D179 -3.11334 0.00003 0.00000 0.00278 0.00278 -3.11056 D180 -1.02257 0.00002 0.00000 0.00286 0.00286 -1.01971 D181 1.08582 0.00001 0.00000 0.00306 0.00306 1.08888 D182 -2.56603 -0.00027 0.00000 -0.00095 -0.00095 -2.56697 D183 1.59845 0.00007 0.00000 0.00050 0.00050 1.59895 D184 -0.50244 0.00010 0.00000 0.00185 0.00185 -0.50059 D185 1.67939 -0.00018 0.00000 -0.00040 -0.00040 1.67899 D186 -0.43932 0.00016 0.00000 0.00104 0.00104 -0.43827 D187 -2.54020 0.00019 0.00000 0.00239 0.00240 -2.53781 D188 -0.52143 -0.00026 0.00000 0.00055 0.00055 -0.52088 D189 -2.64014 0.00009 0.00000 0.00199 0.00199 -2.63815 D190 1.54216 0.00012 0.00000 0.00334 0.00334 1.54550 D191 -0.68086 0.00005 0.00001 -0.00059 -0.00058 -0.68145 D192 -2.73938 -0.00004 0.00001 -0.00073 -0.00073 -2.74011 D193 1.49537 -0.00042 0.00000 -0.00387 -0.00387 1.49150 D194 -1.40512 -0.00016 -0.00001 -0.00216 -0.00217 -1.40730 D195 1.70355 -0.00005 0.00000 -0.00535 -0.00535 1.69819 D196 0.63887 -0.00015 -0.00001 -0.00159 -0.00160 0.63727 D197 -2.53565 -0.00004 0.00000 -0.00478 -0.00478 -2.54043 D198 2.66537 0.00005 -0.00001 0.00006 0.00005 2.66542 D199 -0.50914 0.00017 0.00000 -0.00313 -0.00313 -0.51227 D200 1.70154 -0.00001 0.00000 0.00584 0.00584 1.70738 D201 -0.40043 0.00002 0.00000 0.00575 0.00575 -0.39469 D202 -2.48026 0.00007 0.00000 0.00615 0.00615 -2.47411 D203 -0.37813 0.00005 0.00000 0.00561 0.00561 -0.37252 D204 -2.48010 0.00008 0.00000 0.00552 0.00552 -2.47458 D205 1.72326 0.00013 0.00000 0.00592 0.00592 1.72918 D206 -2.47704 0.00003 0.00000 0.00693 0.00693 -2.47011 D207 1.70417 0.00006 0.00000 0.00683 0.00684 1.71101 D208 -0.37565 0.00011 0.00000 0.00724 0.00724 -0.36842 D209 1.13024 -0.00011 0.00000 -0.00248 -0.00249 1.12775 D210 -0.97774 -0.00003 0.00000 -0.00233 -0.00234 -0.98008 D211 -3.01483 -0.00014 0.00000 -0.00300 -0.00301 -3.01784 D212 0.60996 0.00001 -0.00001 -0.00677 -0.00678 0.60318 D213 2.74475 -0.00010 -0.00001 -0.00676 -0.00677 2.73798 D214 -1.49713 -0.00015 -0.00001 -0.00694 -0.00695 -1.50407 D215 -0.68499 0.00002 0.00000 -0.00543 -0.00543 -0.69041 D216 1.32356 0.00005 0.00000 -0.00636 -0.00636 1.31720 D217 -2.95943 0.00021 0.00000 -0.00449 -0.00449 -2.96391 D218 1.41061 -0.00004 0.00000 -0.00531 -0.00531 1.40530 D219 -2.86403 -0.00002 0.00000 -0.00624 -0.00624 -2.87027 D220 -0.86383 0.00014 0.00000 -0.00437 -0.00437 -0.86820 D221 -2.77419 -0.00006 0.00000 -0.00538 -0.00538 -2.77956 D222 -0.76564 -0.00003 0.00000 -0.00631 -0.00631 -0.77194 D223 1.23456 0.00013 0.00000 -0.00444 -0.00444 1.23013 D224 -2.84375 0.00005 -0.00001 -0.00188 -0.00189 -2.84563 D225 -0.72315 0.00003 -0.00001 -0.00249 -0.00250 -0.72565 D226 1.37091 0.00008 -0.00001 -0.00204 -0.00205 1.36886 D227 -0.94547 -0.00009 0.00000 0.00270 0.00270 -0.94277 D228 1.11137 0.00006 0.00000 0.00285 0.00285 1.11421 D229 -3.07846 0.00016 0.00000 0.00498 0.00498 -3.07348 D230 -2.95671 -0.00005 0.00000 0.00363 0.00363 -2.95307 D231 -0.89986 0.00010 0.00000 0.00377 0.00378 -0.89609 D232 1.19349 0.00020 0.00000 0.00591 0.00591 1.19940 D233 1.28944 0.00007 0.00000 0.00336 0.00336 1.29280 D234 -2.93691 0.00022 0.00000 0.00350 0.00350 -2.93341 D235 -0.84355 0.00032 0.00000 0.00564 0.00564 -0.83792 D236 1.16170 0.00021 0.00000 0.00564 0.00563 1.16733 D237 -1.06068 0.00019 0.00000 0.00614 0.00613 -1.05454 D238 -3.10769 0.00030 0.00000 0.00662 0.00662 -3.10107 D239 3.09512 -0.00003 0.00000 -0.00470 -0.00469 3.09043 D240 -0.01419 -0.00013 -0.00001 -0.00157 -0.00158 -0.01577 D241 -1.05522 0.00000 0.00000 0.00010 0.00010 -1.05513 D242 1.05084 -0.00004 0.00000 -0.00023 -0.00023 1.05061 D243 3.13973 -0.00001 0.00000 -0.00002 -0.00002 3.13971 Item Value Threshold Converged? Maximum Force 0.005428 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.584449 0.001800 NO RMS Displacement 0.109829 0.001200 NO Predicted change in Energy=-4.602550D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 14:01:55 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.922847 -0.431605 -0.202147 2 6 0 5.398417 0.613887 1.328269 3 6 0 5.599157 1.889888 0.511155 4 6 0 5.698843 1.565992 -0.984633 5 6 0 6.659510 0.431292 -1.189956 6 1 0 6.548989 2.342235 0.817105 7 1 0 4.700656 1.253853 -1.339113 8 1 0 7.073378 0.284256 -2.181566 9 1 0 5.451969 0.801836 2.403814 10 8 0 6.430120 -0.341616 1.076093 11 8 0 4.130359 0.096066 0.985532 12 8 0 4.595512 2.857498 0.767750 13 1 0 3.747759 2.386428 0.837857 14 8 0 6.144909 2.699352 -1.715374 15 1 0 5.557561 3.428937 -1.452524 16 6 0 7.643866 -1.743446 -0.361787 17 8 0 8.803607 -1.815946 -1.030965 18 8 0 7.161689 -2.761494 0.097421 19 6 0 9.615576 -0.656523 -1.303621 20 1 0 9.520213 0.095255 -0.516659 21 1 0 10.638987 -1.032580 -1.338169 22 1 0 9.353456 -0.217665 -2.268866 23 6 0 2.395231 -0.588252 2.520256 24 6 0 1.441357 -0.819512 0.288433 25 6 0 1.994700 -2.243990 0.238031 26 6 0 3.411266 -2.266718 0.887203 27 6 0 3.674651 -1.012615 1.782684 28 1 0 2.176541 -1.332901 3.298715 29 1 0 2.108714 -2.573267 -0.797154 30 1 0 3.422486 -3.143116 1.555261 31 1 0 4.434937 -1.249829 2.531323 32 1 0 2.153082 -0.133869 -0.182757 33 8 0 1.247669 -0.484129 1.667601 34 8 0 0.236568 -0.593360 -0.400950 35 8 0 1.099950 -3.165124 0.850288 36 1 0 0.899244 -2.837966 1.742442 37 8 0 4.339415 -2.390990 -0.156492 38 1 0 5.235325 -2.591951 0.187429 39 6 0 2.617788 0.760107 3.231668 40 8 0 1.780762 1.741313 2.901980 41 8 0 3.523963 0.897163 4.023412 42 6 0 -1.990465 0.256919 0.113153 43 6 0 -3.608212 -0.815397 -1.292342 44 6 0 -3.140419 -2.106225 -0.581429 45 6 0 -1.614155 -2.164568 -0.589048 46 6 0 -1.025471 -0.951093 0.190551 47 1 0 -2.698982 0.154021 0.946712 48 1 0 -3.534608 -2.959268 -1.153116 49 1 0 -1.273329 -3.082335 -0.096492 50 1 0 -0.890172 -1.210219 1.238166 51 1 0 -3.662282 -0.962698 -2.374452 52 8 0 -2.703176 0.268799 -1.122526 53 8 0 -4.876113 -0.513324 -0.763880 54 8 0 -3.562482 -2.160230 0.771126 55 1 0 -4.514640 -1.954964 0.787702 56 8 0 -1.218732 -2.152450 -1.949900 57 1 0 -0.346828 -1.721950 -1.971168 58 6 0 -1.300040 1.602439 0.310443 59 8 0 -1.713268 2.528772 -0.560678 60 8 0 -0.505133 1.826497 1.201079 61 6 0 -1.148327 3.846266 -0.396150 62 1 0 -1.623095 4.456681 -1.163672 63 1 0 -1.367640 4.230406 0.602701 64 1 0 -0.066034 3.812951 -0.541738 65 6 0 -7.229906 -0.035428 -1.017515 66 6 0 -6.671294 1.481776 0.775882 67 6 0 -5.572848 2.213261 -0.044329 68 6 0 -5.564191 1.741940 -1.506601 69 6 0 -5.800015 0.231342 -1.576293 70 1 0 -7.928705 -0.015922 -1.859887 71 1 0 -4.594178 2.004282 0.411360 72 1 0 -6.427288 2.212125 -1.992570 73 1 0 -5.726164 -0.122607 -2.612127 74 1 0 -6.246199 0.642897 1.332708 75 8 0 -7.676012 0.962706 -0.126323 76 8 0 -7.289055 2.318589 1.677448 77 1 0 -7.327208 3.198340 1.259455 78 8 0 -5.835659 3.612451 0.003469 79 1 0 -5.320713 4.012495 -0.716829 80 8 0 -4.431167 2.221251 -2.206041 81 1 0 -3.635195 1.795714 -1.827252 82 6 0 -7.279125 -1.436134 -0.392728 83 8 0 -7.437028 -2.364516 -1.357582 84 8 0 -7.155859 -1.691781 0.784234 85 1 0 1.079577 1.415916 2.289660 86 6 0 -7.432878 -3.732856 -0.908870 87 1 0 -6.481865 -3.974083 -0.425689 88 1 0 -8.246385 -3.902472 -0.199187 89 1 0 -7.571759 -4.335172 -1.806840 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1246821 0.0244311 0.0228354 Leave Link 202 at Thu Mar 27 14:01:55 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7849.5648133874 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 14:01:56 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= 841 RedAO= T EigKep= 1.00D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 752 752 752 752 752 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 14:01:58 2014, MaxMem= 1048576000 cpu: 20.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 14:01:58 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= 0.000927 0.000872 0.003045 Rot= 0.999999 -0.001165 0.000821 0.000084 Ang= -0.16 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= -2856.86380122121 Leave Link 401 at Thu Mar 27 14:02:04 2014, MaxMem= 1048576000 cpu: 43.7 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.94184710822 DIIS: error= 2.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94184710822 IErMin= 1 ErrMin= 2.40D-03 ErrMax= 2.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-02 BMatP= 1.48D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.408 Goal= None Shift= 0.000 GapD= 1.408 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.36D-04 MaxDP=2.13D-02 OVMax= 2.10D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.36D-04 CP: 1.00D+00 E= -2856.96852097837 Delta-E= -0.026673870154 Rises=F Damp=F DIIS: error= 3.41D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96852097837 IErMin= 2 ErrMin= 3.41D-04 ErrMax= 3.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-04 BMatP= 1.48D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.41D-03 Coeff-Com: -0.593D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.591D-01 0.106D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.26D-05 MaxDP=2.91D-03 DE=-2.67D-02 OVMax= 3.72D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.86D-05 CP: 1.00D+00 1.08D+00 E= -2856.96855440636 Delta-E= -0.000033427988 Rises=F Damp=F DIIS: error= 3.68D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96855440636 IErMin= 2 ErrMin= 3.41D-04 ErrMax= 3.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-04 BMatP= 2.64D-04 IDIUse=3 WtCom= 3.43D-01 WtEn= 6.57D-01 Coeff-Com: -0.464D-01 0.636D+00 0.411D+00 Coeff-En: 0.000D+00 0.463D+00 0.537D+00 Coeff: -0.159D-01 0.522D+00 0.494D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.00D-05 MaxDP=2.93D-03 DE=-3.34D-05 OVMax= 3.83D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.63D-05 CP: 1.00D+00 1.09D+00 3.52D-01 E= -2856.96879563640 Delta-E= -0.000241230035 Rises=F Damp=F DIIS: error= 2.15D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96879563640 IErMin= 4 ErrMin= 2.15D-04 ErrMax= 2.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-04 BMatP= 2.64D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 Coeff-Com: -0.165D-01 0.193D+00 0.342D+00 0.481D+00 Coeff-En: 0.000D+00 0.000D+00 0.252D+00 0.748D+00 Coeff: -0.165D-01 0.193D+00 0.342D+00 0.482D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=1.34D-03 DE=-2.41D-04 OVMax= 1.73D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.33D-06 CP: 1.00D+00 1.09D+00 5.39D-01 5.75D-01 E= -2856.96887961359 Delta-E= -0.000083977198 Rises=F Damp=F DIIS: error= 4.57D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96887961359 IErMin= 5 ErrMin= 4.57D-05 ErrMax= 4.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-06 BMatP= 1.16D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-02 0.551D-01 0.175D+00 0.309D+00 0.466D+00 Coeff: -0.548D-02 0.551D-01 0.175D+00 0.309D+00 0.466D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=2.36D-04 DE=-8.40D-05 OVMax= 2.86D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96905639446 Delta-E= -0.000176780864 Rises=F Damp=F DIIS: error= 7.76D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96905639446 IErMin= 1 ErrMin= 7.76D-05 ErrMax= 7.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-06 BMatP= 7.66D-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=2.76D-06 MaxDP=2.36D-04 DE=-1.77D-04 OVMax= 2.91D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.39D-05 CP: 1.00D+00 E= -2856.96906267242 Delta-E= -0.000006277962 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96906267242 IErMin= 2 ErrMin= 1.89D-05 ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-07 BMatP= 7.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D+00 0.857D+00 Coeff: 0.143D+00 0.857D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=2.41D-04 DE=-6.28D-06 OVMax= 3.86D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.62D-06 CP: 1.00D+00 1.01D+00 E= -2856.96906132552 Delta-E= 0.000001346905 Rises=F Damp=F DIIS: error= 3.51D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96906267242 IErMin= 2 ErrMin= 1.89D-05 ErrMax= 3.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-06 BMatP= 9.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-02 0.629D+00 0.375D+00 Coeff: -0.480D-02 0.629D+00 0.375D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=1.69D-04 DE= 1.35D-06 OVMax= 2.64D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.89D-07 CP: 1.00D+00 1.01D+00 3.78D-01 E= -2856.96906338884 Delta-E= -0.000002063322 Rises=F Damp=F DIIS: error= 3.51D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96906338884 IErMin= 4 ErrMin= 3.51D-06 ErrMax= 3.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-08 BMatP= 9.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-02 0.376D+00 0.234D+00 0.396D+00 Coeff: -0.556D-02 0.376D+00 0.234D+00 0.396D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=1.73D-05 DE=-2.06D-06 OVMax= 2.59D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.01D+00 3.87D-01 5.79D-01 E= -2856.96906341571 Delta-E= -0.000000026876 Rises=F Damp=F DIIS: error= 3.92D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96906341571 IErMin= 5 ErrMin= 3.92D-07 ErrMax= 3.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-10 BMatP= 3.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-02 0.120D+00 0.773D-01 0.180D+00 0.625D+00 Coeff: -0.213D-02 0.120D+00 0.773D-01 0.180D+00 0.625D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.22D-08 MaxDP=3.91D-06 DE=-2.69D-08 OVMax= 4.07D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.86D-08 CP: 1.00D+00 1.01D+00 3.88D-01 5.92D-01 8.72D-01 E= -2856.96906341606 Delta-E= -0.000000000349 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96906341606 IErMin= 6 ErrMin= 2.30D-07 ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 8.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-03 0.193D-01 0.131D-01 0.470D-01 0.319D+00 0.602D+00 Coeff: -0.461D-03 0.193D-01 0.131D-01 0.470D-01 0.319D+00 0.602D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=1.94D-06 DE=-3.49D-10 OVMax= 3.53D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 1.01D+00 3.88D-01 6.01D-01 9.12D-01 CP: 7.73D-01 E= -2856.96906341638 Delta-E= -0.000000000315 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96906341638 IErMin= 7 ErrMin= 1.76D-07 ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.723D-05-0.411D-02-0.216D-02 0.524D-02 0.114D+00 0.380D+00 Coeff-Com: 0.507D+00 Coeff: -0.723D-05-0.411D-02-0.216D-02 0.524D-02 0.114D+00 0.380D+00 Coeff: 0.507D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.96D-09 MaxDP=9.51D-07 DE=-3.15D-10 OVMax= 1.65D-06 SCF Done: E(RB3LYP) = -2856.96906342 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0086 KE= 2.832484941795D+03 PE=-2.239085370100D+04 EE= 8.851834882401D+03 Leave Link 502 at Thu Mar 27 14:05:11 2014, MaxMem= 1048576000 cpu: 1491.1 (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 Thu Mar 27 14:05:11 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 14:05:12 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 Thu Mar 27 14:06:08 2014, MaxMem= 1048576000 cpu: 450.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.38626093D-01 5.94571558D-02-1.78048260D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001341232 -0.003241192 0.000072082 2 6 0.001465301 -0.000964827 0.000208532 3 6 -0.000349774 0.000377963 0.000456269 4 6 0.000590729 0.000425082 0.000130664 5 6 -0.000760998 0.000551075 -0.000515555 6 1 -0.000070745 -0.000216848 -0.000001518 7 1 0.000063090 -0.000154024 -0.000104877 8 1 -0.000071750 -0.000253722 0.000164084 9 1 -0.000094840 0.000231488 -0.000164748 10 8 -0.001133344 0.002307118 0.000873749 11 8 0.000036330 -0.000100872 0.000329627 12 8 0.000343789 -0.000380002 -0.000378612 13 1 -0.000225617 0.000181654 0.000108494 14 8 -0.000071967 -0.000049527 0.000167218 15 1 -0.000037857 -0.000028001 -0.000054113 16 6 -0.000304680 0.000061706 0.000933022 17 8 -0.000270725 0.002415928 -0.000754774 18 8 -0.000988628 -0.000127943 -0.000776708 19 6 0.000167960 -0.001296702 0.001400366 20 1 -0.000174506 -0.000138106 -0.000475723 21 1 0.000317377 0.000457031 -0.000303688 22 1 -0.000271456 -0.000112918 -0.000423946 23 6 -0.000055679 0.000279759 0.000351139 24 6 -0.000420265 0.000199941 -0.001032836 25 6 -0.000225410 -0.000248759 -0.000443901 26 6 0.000003899 -0.000340461 0.000183807 27 6 -0.000009634 -0.000011204 -0.000789407 28 1 0.000269958 0.000075898 -0.000137729 29 1 -0.000111240 0.000103272 0.000105656 30 1 0.000071573 0.000200918 -0.000174196 31 1 -0.000086026 0.000338796 0.000061201 32 1 -0.000373898 -0.000217789 0.000366529 33 8 -0.000063728 0.000177184 0.000458826 34 8 -0.000001140 -0.000125792 0.000230781 35 8 0.000505608 -0.000370676 0.000226299 36 1 -0.000430637 0.000474281 -0.000156944 37 8 0.001176423 -0.000477998 0.000400770 38 1 -0.000436546 0.000465299 -0.000146079 39 6 0.000980705 -0.000662395 0.000739243 40 8 -0.000247279 0.000515083 -0.000491731 41 8 -0.000402361 -0.000156986 -0.000528182 42 6 -0.000173857 0.000504290 0.000715623 43 6 -0.000139204 -0.000402069 0.000044734 44 6 -0.000059355 -0.000149047 -0.000149747 45 6 0.000130519 -0.000338954 0.000058840 46 6 0.000251962 0.000370899 -0.000246773 47 1 0.000012941 -0.000195843 -0.000331969 48 1 0.000131870 0.000154436 0.000030943 49 1 -0.000181059 0.000047692 -0.000055806 50 1 0.000067931 0.000204134 -0.000116295 51 1 -0.000006153 0.000042388 0.000201065 52 8 0.000582552 -0.000534929 -0.000373343 53 8 -0.000254148 -0.000314842 -0.000003153 54 8 0.000022578 -0.000188763 -0.000038272 55 1 0.000056252 0.000236785 0.000116907 56 8 -0.000105966 -0.000276382 0.000023171 57 1 -0.000207202 0.000274498 0.000004213 58 6 0.001067536 0.000198811 -0.001058811 59 8 -0.000230716 -0.000347591 0.000442890 60 8 -0.000201834 -0.000210207 0.000506780 61 6 0.000014572 0.000072098 0.000048030 62 1 0.000088772 -0.000070455 0.000135208 63 1 0.000022623 -0.000021683 -0.000143105 64 1 -0.000109922 0.000007009 0.000001268 65 6 -0.000035556 -0.000175530 -0.000180048 66 6 0.000118696 0.000036020 0.000618369 67 6 0.000175497 -0.000070536 0.000010689 68 6 0.000295014 0.000266132 -0.000229325 69 6 -0.000349459 0.000051987 -0.000099567 70 1 0.000157452 -0.000037017 0.000139170 71 1 -0.000381205 0.000164977 -0.000127016 72 1 0.000161963 -0.000035713 0.000033996 73 1 -0.000037762 0.000017157 0.000170999 74 1 -0.000088395 0.000200833 -0.000174927 75 8 -0.000146569 -0.000096908 -0.000238587 76 8 -0.000088074 -0.000119466 -0.000011322 77 1 0.000122816 0.000048688 0.000028012 78 8 0.000154286 0.000131143 0.000079038 79 1 -0.000097036 -0.000022531 -0.000143672 80 8 -0.000449460 0.000129758 -0.000429438 81 1 -0.000027361 0.000401238 0.000715189 82 6 0.000668386 -0.000294692 0.000067606 83 8 -0.000233333 0.000124557 -0.000102378 84 8 -0.000206358 0.000107997 -0.000140753 85 1 -0.000153609 -0.000004288 0.000070987 86 6 -0.000046110 -0.000055303 -0.000003929 87 1 -0.000083706 -0.000023782 -0.000049614 88 1 0.000124464 -0.000025488 -0.000077809 89 1 0.000021476 0.000055763 0.000148840 ------------------------------------------------------------------- Cartesian Forces: Max 0.003241192 RMS 0.000468243 Leave Link 716 at Thu Mar 27 14:06:08 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 0.002083750 RMS 0.000394762 Search for a local minimum. Step number 34 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39476D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 31 33 34 DE= -3.66D-04 DEPred=-4.60D-04 R= 7.95D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 1.3189D+00 9.0167D-01 Trust test= 7.95D-01 RLast= 3.01D-01 DXMaxT set to 9.02D-01 ITU= 1 0 -1 1 -1 1 1 1 1 1 1 0 1 0 0 0 -1 0 -1 1 ITU= 1 0 1 0 0 1 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00104 0.00235 0.00338 0.00367 0.00386 Eigenvalues --- 0.00554 0.00582 0.00601 0.00645 0.00692 Eigenvalues --- 0.00797 0.00914 0.00968 0.01066 0.01138 Eigenvalues --- 0.01228 0.01281 0.01300 0.01308 0.01364 Eigenvalues --- 0.01386 0.01450 0.01492 0.01523 0.01580 Eigenvalues --- 0.01588 0.01626 0.01695 0.01766 0.01871 Eigenvalues --- 0.01915 0.02055 0.02150 0.02198 0.02363 Eigenvalues --- 0.02606 0.02759 0.02919 0.03017 0.03171 Eigenvalues --- 0.03215 0.03231 0.03357 0.03451 0.03685 Eigenvalues --- 0.03780 0.03891 0.04035 0.04107 0.04234 Eigenvalues --- 0.04348 0.04493 0.04540 0.04572 0.04630 Eigenvalues --- 0.04808 0.04889 0.04944 0.04963 0.05019 Eigenvalues --- 0.05068 0.05136 0.05203 0.05299 0.05333 Eigenvalues --- 0.05420 0.05440 0.05476 0.05652 0.05708 Eigenvalues --- 0.05893 0.05949 0.05993 0.06117 0.06283 Eigenvalues --- 0.06395 0.06477 0.06659 0.06823 0.06852 Eigenvalues --- 0.06913 0.06953 0.06980 0.07099 0.07180 Eigenvalues --- 0.07359 0.07497 0.07571 0.07645 0.07839 Eigenvalues --- 0.07998 0.08625 0.08870 0.09421 0.09468 Eigenvalues --- 0.09644 0.09787 0.10121 0.10236 0.10260 Eigenvalues --- 0.10516 0.10673 0.10716 0.10739 0.10911 Eigenvalues --- 0.11491 0.12035 0.12385 0.12477 0.13096 Eigenvalues --- 0.14296 0.15585 0.15859 0.15866 0.15928 Eigenvalues --- 0.15937 0.15952 0.15993 0.15996 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16008 Eigenvalues --- 0.16020 0.16027 0.16059 0.16081 0.16160 Eigenvalues --- 0.16267 0.16474 0.16512 0.16857 0.17220 Eigenvalues --- 0.17349 0.18115 0.18253 0.18841 0.19157 Eigenvalues --- 0.19340 0.19520 0.20029 0.20083 0.20288 Eigenvalues --- 0.20342 0.20796 0.20932 0.21172 0.21824 Eigenvalues --- 0.22640 0.23424 0.23977 0.24025 0.24607 Eigenvalues --- 0.24677 0.24908 0.24994 0.25022 0.25037 Eigenvalues --- 0.25149 0.25509 0.25650 0.25921 0.26091 Eigenvalues --- 0.26769 0.26785 0.27069 0.27432 0.27571 Eigenvalues --- 0.27728 0.27894 0.28008 0.28203 0.28379 Eigenvalues --- 0.28496 0.28896 0.29785 0.30404 0.30431 Eigenvalues --- 0.30444 0.30519 0.30576 0.30608 0.30631 Eigenvalues --- 0.30704 0.30756 0.30769 0.30836 0.30875 Eigenvalues --- 0.30922 0.30994 0.31039 0.31101 0.31115 Eigenvalues --- 0.31268 0.31384 0.31558 0.31677 0.31766 Eigenvalues --- 0.31791 0.31868 0.31903 0.31922 0.31930 Eigenvalues --- 0.31954 0.32170 0.32521 0.32902 0.33538 Eigenvalues --- 0.35391 0.36224 0.36487 0.37503 0.37903 Eigenvalues --- 0.38925 0.39612 0.40132 0.40377 0.40775 Eigenvalues --- 0.40890 0.41093 0.41154 0.41373 0.41837 Eigenvalues --- 0.42020 0.42718 0.42890 0.42930 0.43149 Eigenvalues --- 0.43689 0.43749 0.43805 0.43989 0.44184 Eigenvalues --- 0.44474 0.46011 0.47020 0.47530 0.50375 Eigenvalues --- 0.51500 0.52010 0.52498 0.53083 0.53335 Eigenvalues --- 0.53489 0.53593 0.53772 0.53852 0.53868 Eigenvalues --- 0.54092 0.54114 0.54354 0.54526 0.55363 Eigenvalues --- 0.61803 0.69712 0.88016 0.90035 0.90279 Eigenvalues --- 0.90693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 RFO step: Lambda=-1.92981904D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 3.66D-04 SmlDif= 1.00D-05 RMS Error= 0.1260688489D-02 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.87496 0.12504 Iteration 1 RMS(Cart)= 0.08647775 RMS(Int)= 0.00093459 Iteration 2 RMS(Cart)= 0.00273860 RMS(Int)= 0.00000962 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000961 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000961 ITry= 1 IFail=0 DXMaxC= 4.14D-01 DCOld= 1.00D+10 DXMaxT= 9.02D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52807 0.00053 -0.00027 0.00267 0.00241 2.53048 R2 2.59435 0.00075 0.00019 0.00063 0.00083 2.59518 R3 2.84483 -0.00178 0.00054 -0.00832 -0.00778 2.83705 R4 2.88835 -0.00017 -0.00018 0.00096 0.00078 2.88913 R5 2.06577 -0.00013 -0.00002 -0.00074 -0.00077 2.06500 R6 2.69972 -0.00142 0.00036 -0.00646 -0.00611 2.69361 R7 2.66818 -0.00034 0.00010 0.00238 0.00247 2.67066 R8 2.89827 -0.00026 -0.00003 0.00000 -0.00003 2.89824 R9 2.07044 -0.00015 -0.00007 -0.00004 -0.00011 2.07033 R10 2.67876 -0.00027 0.00010 -0.00121 -0.00111 2.67765 R11 2.83622 -0.00051 -0.00006 -0.00031 -0.00036 2.83585 R12 2.08681 0.00002 -0.00006 0.00021 0.00015 2.08696 R13 2.68412 -0.00015 0.00006 -0.00088 -0.00082 2.68330 R14 2.04946 -0.00014 0.00007 -0.00097 -0.00091 2.04855 R15 2.72035 -0.00069 -0.00015 -0.00025 -0.00040 2.71995 R16 1.83752 0.00012 -0.00002 0.00039 0.00037 1.83789 R17 1.83835 -0.00001 -0.00001 -0.00004 -0.00004 1.83831 R18 2.53396 0.00001 -0.00034 0.00113 0.00079 2.53476 R19 2.29879 0.00021 -0.00005 0.00025 0.00020 2.29898 R20 2.72402 -0.00089 0.00021 -0.00545 -0.00524 2.71879 R21 2.06454 -0.00042 0.00007 -0.00165 -0.00158 2.06296 R22 2.06143 0.00015 -0.00012 0.00098 0.00085 2.06229 R23 2.06405 0.00040 -0.00005 0.00164 0.00159 2.06563 R24 2.90367 -0.00028 -0.00013 0.00106 0.00094 2.90461 R25 2.07726 -0.00020 0.00004 -0.00103 -0.00099 2.07627 R26 2.70882 0.00035 0.00008 0.00060 0.00069 2.70950 R27 2.91147 -0.00035 0.00004 -0.00120 -0.00116 2.91031 R28 2.88941 0.00023 0.00019 -0.00162 -0.00143 2.88798 R29 2.06895 -0.00054 -0.00011 -0.00090 -0.00101 2.06795 R30 2.70706 0.00076 -0.00020 0.00390 0.00370 2.71076 R31 2.65768 -0.00051 0.00007 -0.00278 -0.00270 2.65497 R32 2.94494 0.00037 0.00027 -0.00101 -0.00075 2.94420 R33 2.06407 -0.00014 -0.00009 -0.00001 -0.00010 2.06397 R34 2.68841 -0.00008 0.00008 -0.00076 -0.00068 2.68773 R35 2.95428 -0.00015 -0.00003 0.00299 0.00296 2.95724 R36 2.08256 -0.00026 -0.00014 -0.00032 -0.00045 2.08211 R37 2.64980 0.00030 -0.00009 0.00081 0.00072 2.65052 R38 2.06557 -0.00009 -0.00015 0.00055 0.00040 2.06597 R39 2.71923 -0.00048 0.00000 -0.00068 -0.00068 2.71855 R40 1.83533 0.00010 -0.00002 0.00037 0.00036 1.83568 R41 1.85282 -0.00055 0.00014 -0.00261 -0.00247 1.85035 R42 2.51559 0.00073 -0.00025 0.00284 0.00259 2.51818 R43 2.28867 -0.00066 0.00000 -0.00085 -0.00085 2.28783 R44 1.86354 0.00007 -0.00009 0.00073 0.00064 1.86419 R45 2.92541 -0.00069 -0.00012 -0.00109 -0.00122 2.92419 R46 2.07647 -0.00024 -0.00002 -0.00094 -0.00095 2.07552 R47 2.69576 0.00019 -0.00005 0.00051 0.00045 2.69621 R48 2.88209 -0.00004 0.00002 0.00009 0.00011 2.88220 R49 2.92173 0.00004 0.00009 -0.00120 -0.00110 2.92063 R50 2.06628 -0.00020 0.00000 -0.00091 -0.00091 2.06537 R51 2.68807 0.00038 -0.00004 0.00133 0.00129 2.68936 R52 2.65780 0.00059 -0.00005 0.00186 0.00180 2.65960 R53 2.88636 -0.00015 -0.00013 0.00032 0.00019 2.88656 R54 2.07861 -0.00018 -0.00006 -0.00036 -0.00041 2.07819 R55 2.67945 0.00005 0.00002 0.00014 0.00016 2.67961 R56 2.94388 0.00017 0.00007 0.00149 0.00155 2.94543 R57 2.07102 -0.00012 -0.00006 -0.00019 -0.00025 2.07077 R58 2.67810 -0.00011 -0.00004 0.00030 0.00026 2.67836 R59 2.05533 -0.00015 -0.00006 -0.00001 -0.00007 2.05526 R60 2.71762 0.00057 -0.00006 0.00245 0.00239 2.72001 R61 1.84092 0.00000 0.00002 -0.00014 -0.00012 1.84080 R62 1.83800 -0.00006 -0.00001 0.00007 0.00006 1.83806 R63 2.52666 -0.00050 -0.00001 -0.00133 -0.00134 2.52532 R64 2.29531 0.00020 -0.00008 0.00054 0.00046 2.29577 R65 2.72672 0.00000 -0.00002 0.00037 0.00035 2.72708 R66 2.05893 -0.00017 -0.00004 -0.00038 -0.00042 2.05851 R67 2.06436 -0.00014 -0.00002 -0.00039 -0.00041 2.06395 R68 2.06462 -0.00011 -0.00003 -0.00025 -0.00028 2.06434 R69 2.94457 -0.00029 0.00005 -0.00076 -0.00070 2.94387 R70 2.06862 -0.00021 -0.00003 -0.00073 -0.00076 2.06786 R71 2.66546 0.00005 -0.00002 -0.00012 -0.00014 2.66531 R72 2.89983 0.00002 0.00008 0.00009 0.00017 2.90000 R73 2.93632 0.00012 0.00003 0.00030 0.00033 2.93665 R74 2.06532 -0.00028 -0.00004 -0.00075 -0.00079 2.06454 R75 2.73382 0.00022 -0.00018 0.00138 0.00120 2.73502 R76 2.60118 -0.00005 -0.00003 0.00002 -0.00001 2.60117 R77 2.90333 0.00015 0.00014 -0.00031 -0.00017 2.90316 R78 2.07794 -0.00042 -0.00009 -0.00077 -0.00086 2.07708 R79 2.69184 0.00010 -0.00002 0.00045 0.00044 2.69228 R80 2.89219 0.00096 0.00007 0.00286 0.00293 2.89512 R81 2.07197 -0.00016 -0.00005 -0.00020 -0.00025 2.07172 R82 2.67428 -0.00034 0.00007 -0.00130 -0.00122 2.67306 R83 2.07327 -0.00017 -0.00004 -0.00051 -0.00055 2.07272 R84 1.84201 0.00003 0.00002 0.00004 0.00006 1.84207 R85 1.83609 0.00004 0.00000 0.00016 0.00016 1.83625 R86 1.84975 0.00008 -0.00001 0.00021 0.00020 1.84995 R87 2.54782 0.00003 -0.00001 0.00032 0.00032 2.54814 R88 2.28789 -0.00018 -0.00003 -0.00038 -0.00040 2.28748 R89 2.72128 0.00005 -0.00001 0.00020 0.00019 2.72147 R90 2.06671 -0.00009 -0.00003 -0.00014 -0.00017 2.06654 R91 2.06509 -0.00014 -0.00003 -0.00026 -0.00029 2.06480 R92 2.06008 -0.00016 -0.00003 -0.00031 -0.00034 2.05974 A1 2.18286 -0.00057 0.00035 -0.00513 -0.00482 2.17805 A2 2.18713 -0.00153 -0.00040 -0.00356 -0.00395 2.18318 A3 1.90472 0.00208 0.00008 0.00968 0.00977 1.91449 A4 1.95630 -0.00059 0.00012 -0.00106 -0.00094 1.95536 A5 1.94889 0.00079 -0.00026 0.00030 0.00000 1.94889 A6 1.86957 0.00083 -0.00088 0.00346 0.00260 1.87217 A7 1.82687 0.00030 0.00005 0.00230 0.00237 1.82924 A8 1.92398 0.00060 0.00040 -0.00105 -0.00066 1.92332 A9 1.93953 -0.00200 0.00063 -0.00422 -0.00357 1.93596 A10 1.93224 -0.00023 0.00029 -0.00398 -0.00372 1.92852 A11 1.88520 -0.00036 -0.00002 -0.00088 -0.00091 1.88429 A12 1.96070 0.00068 -0.00034 0.00481 0.00448 1.96518 A13 1.87883 0.00043 0.00040 -0.00247 -0.00208 1.87675 A14 1.94627 -0.00050 -0.00034 0.00196 0.00164 1.94791 A15 1.85608 -0.00002 0.00005 0.00033 0.00038 1.85647 A16 1.91207 0.00030 -0.00003 0.00224 0.00218 1.91425 A17 1.89021 -0.00007 0.00005 -0.00085 -0.00080 1.88941 A18 1.93227 -0.00008 -0.00017 0.00211 0.00195 1.93422 A19 1.89754 -0.00052 0.00009 -0.00484 -0.00474 1.89280 A20 1.90908 0.00030 -0.00004 0.00176 0.00172 1.91080 A21 1.92226 0.00006 0.00011 -0.00057 -0.00047 1.92179 A22 2.10904 0.00022 0.00002 0.00305 0.00305 2.11209 A23 2.10896 -0.00032 -0.00012 -0.00276 -0.00287 2.10609 A24 2.06218 0.00009 0.00017 -0.00042 -0.00023 2.06195 A25 2.05711 -0.00015 -0.00052 -0.00073 -0.00131 2.05580 A26 2.01788 -0.00161 0.00024 0.00246 0.00270 2.02058 A27 1.87512 0.00052 -0.00058 0.00678 0.00621 1.88132 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-0.00724 -0.58997 D137 -2.72033 -0.00008 -0.00045 -0.00546 -0.00591 -2.72624 D138 -0.56242 0.00018 0.00015 -0.00628 -0.00613 -0.56854 D139 -2.62574 0.00028 0.00024 -0.00595 -0.00570 -2.63144 D140 1.51984 0.00020 -0.00014 -0.00423 -0.00437 1.51547 D141 -2.69824 -0.00059 -0.00057 -0.01013 -0.01069 -2.70893 D142 1.52162 -0.00049 -0.00048 -0.00979 -0.01026 1.51136 D143 -0.61598 -0.00057 -0.00085 -0.00808 -0.00893 -0.62491 D144 -0.54265 -0.00010 -0.00013 0.00500 0.00487 -0.53778 D145 -2.64996 -0.00003 0.00014 0.00642 0.00656 -2.64340 D146 1.54158 -0.00027 0.00036 0.00485 0.00521 1.54679 D147 -2.67424 -0.00003 -0.00014 0.00288 0.00274 -2.67150 D148 -0.56898 -0.00031 -0.00039 -0.00009 -0.00049 -0.56946 D149 1.45682 0.00003 -0.00049 0.00176 0.00128 1.45810 D150 1.07579 -0.00010 0.00061 -0.00476 -0.00415 1.07164 D151 -3.13086 -0.00001 0.00040 -0.00182 -0.00143 -3.13229 D152 -1.03959 -0.00005 0.00068 -0.00461 -0.00394 -1.04353 D153 3.12207 -0.00012 0.00048 -0.00495 -0.00447 3.11760 D154 -1.08458 -0.00004 0.00027 -0.00201 -0.00174 -1.08632 D155 1.00669 -0.00007 0.00055 -0.00480 -0.00425 1.00243 D156 -1.05803 -0.00007 0.00074 -0.00552 -0.00478 -1.06281 D157 1.01850 0.00001 0.00053 -0.00258 -0.00205 1.01645 D158 3.10976 -0.00002 0.00081 -0.00537 -0.00456 3.10520 D159 0.85727 -0.00016 0.00035 -0.01036 -0.01000 0.84727 D160 2.95863 -0.00010 0.00007 -0.00894 -0.00888 2.94975 D161 -1.24429 -0.00019 0.00015 -0.00908 -0.00893 -1.25322 D162 -2.59265 0.00005 -0.00178 0.01692 0.01515 -2.57750 D163 -0.49988 0.00005 -0.00135 0.01492 0.01357 -0.48631 D164 1.58213 0.00000 -0.00152 0.01532 0.01380 1.59593 D165 1.59435 0.00000 -0.00166 0.01546 0.01380 1.60815 D166 -2.59607 0.00000 -0.00123 0.01345 0.01223 -2.58384 D167 -0.51406 -0.00005 -0.00140 0.01386 0.01246 -0.50160 D168 -0.53195 -0.00015 -0.00195 0.01562 0.01366 -0.51829 D169 1.56081 -0.00015 -0.00152 0.01361 0.01209 1.57290 D170 -2.64036 -0.00020 -0.00169 0.01402 0.01232 -2.62804 D171 2.62356 -0.00016 -0.00135 -0.01836 -0.01971 2.60385 D172 0.52406 -0.00016 -0.00116 -0.01817 -0.01932 0.50474 D173 -1.57629 -0.00028 -0.00123 -0.02025 -0.02148 -1.59777 D174 2.77500 -0.00123 -0.00442 -0.05517 -0.05959 2.71541 D175 -1.45383 -0.00136 -0.00440 -0.05015 -0.05455 -1.50838 D176 0.69355 -0.00074 -0.00390 -0.04933 -0.05323 0.64032 D177 3.09392 -0.00022 -0.00035 -0.00874 -0.00910 3.08482 D178 0.00714 0.00022 0.00020 0.00820 0.00841 0.01555 D179 -3.11056 0.00000 -0.00035 0.00103 0.00069 -3.10987 D180 -1.01971 -0.00001 -0.00036 0.00078 0.00042 -1.01929 D181 1.08888 0.00001 -0.00038 0.00107 0.00068 1.08956 D182 -2.56697 0.00057 0.00012 0.01529 0.01540 -2.55157 D183 1.59895 -0.00022 -0.00006 0.00746 0.00740 1.60634 D184 -0.50059 -0.00013 -0.00023 0.00941 0.00918 -0.49141 D185 1.67899 0.00059 0.00005 0.01673 0.01678 1.69577 D186 -0.43827 -0.00020 -0.00013 0.00890 0.00877 -0.42950 D187 -2.53781 -0.00010 -0.00030 0.01085 0.01056 -2.52725 D188 -0.52088 0.00042 -0.00007 0.01384 0.01377 -0.50711 D189 -2.63815 -0.00037 -0.00025 0.00600 0.00576 -2.63239 D190 1.54550 -0.00028 -0.00042 0.00795 0.00754 1.55304 D191 -0.68145 0.00023 0.00007 -0.00398 -0.00391 -0.68536 D192 -2.74011 0.00012 0.00009 -0.00372 -0.00362 -2.74373 D193 1.49150 0.00006 0.00048 -0.00480 -0.00431 1.48719 D194 -1.40730 -0.00006 0.00027 -0.00188 -0.00161 -1.40891 D195 1.69819 0.00015 0.00067 0.00237 0.00304 1.70123 D196 0.63727 -0.00017 0.00020 -0.00368 -0.00348 0.63379 D197 -2.54043 0.00005 0.00060 0.00057 0.00117 -2.53926 D198 2.66542 -0.00019 -0.00001 -0.00408 -0.00408 2.66135 D199 -0.51227 0.00002 0.00039 0.00018 0.00057 -0.51170 D200 1.70738 -0.00009 -0.00073 0.00127 0.00054 1.70792 D201 -0.39469 -0.00008 -0.00072 0.00082 0.00010 -0.39458 D202 -2.47411 -0.00008 -0.00077 0.00274 0.00197 -2.47214 D203 -0.37252 -0.00006 -0.00070 0.00167 0.00097 -0.37155 D204 -2.47458 -0.00006 -0.00069 0.00122 0.00053 -2.47405 D205 1.72918 -0.00006 -0.00074 0.00314 0.00240 1.73158 D206 -2.47011 -0.00005 -0.00087 0.00292 0.00205 -2.46806 D207 1.71101 -0.00004 -0.00085 0.00247 0.00162 1.71263 D208 -0.36842 -0.00004 -0.00091 0.00439 0.00348 -0.36493 D209 1.12775 -0.00005 0.00031 -0.00193 -0.00162 1.12613 D210 -0.98008 0.00000 0.00029 -0.00162 -0.00133 -0.98141 D211 -3.01784 -0.00003 0.00038 -0.00270 -0.00232 -3.02016 D212 0.60318 -0.00020 0.00085 -0.00971 -0.00887 0.59432 D213 2.73798 -0.00010 0.00085 -0.00903 -0.00818 2.72980 D214 -1.50407 0.00006 0.00087 -0.00911 -0.00824 -1.51231 D215 -0.69041 0.00026 0.00068 0.00344 0.00412 -0.68629 D216 1.31720 0.00001 0.00080 -0.00015 0.00065 1.31785 D217 -2.96391 -0.00031 0.00056 -0.00305 -0.00249 -2.96640 D218 1.40530 0.00029 0.00066 0.00372 0.00439 1.40969 D219 -2.87027 0.00004 0.00078 0.00013 0.00091 -2.86935 D220 -0.86820 -0.00028 0.00055 -0.00277 -0.00222 -0.87042 D221 -2.77956 0.00021 0.00067 0.00151 0.00219 -2.77737 D222 -0.77194 -0.00005 0.00079 -0.00207 -0.00129 -0.77323 D223 1.23013 -0.00037 0.00055 -0.00498 -0.00442 1.22571 D224 -2.84563 0.00005 0.00024 0.01543 0.01566 -2.82997 D225 -0.72565 0.00018 0.00031 0.01790 0.01821 -0.70744 D226 1.36886 0.00006 0.00026 0.01660 0.01686 1.38572 D227 -0.94277 0.00017 -0.00034 -0.01246 -0.01281 -0.95558 D228 1.11421 -0.00011 -0.00036 -0.00907 -0.00943 1.10479 D229 -3.07348 -0.00026 -0.00062 -0.01230 -0.01293 -3.08641 D230 -2.95307 0.00015 -0.00045 -0.01089 -0.01134 -2.96441 D231 -0.89609 -0.00013 -0.00047 -0.00750 -0.00796 -0.90405 D232 1.19940 -0.00028 -0.00074 -0.01072 -0.01146 1.18794 D233 1.29280 0.00003 -0.00042 -0.00865 -0.00907 1.28373 D234 -2.93341 -0.00025 -0.00044 -0.00526 -0.00569 -2.93910 D235 -0.83792 -0.00040 -0.00070 -0.00849 -0.00919 -0.84711 D236 1.16733 -0.00029 -0.00070 -0.01518 -0.01589 1.15144 D237 -1.05454 -0.00056 -0.00077 -0.02158 -0.02234 -1.07689 D238 -3.10107 -0.00051 -0.00083 -0.01778 -0.01860 -3.11967 D239 3.09043 0.00006 0.00059 -0.00363 -0.00304 3.08739 D240 -0.01577 -0.00015 0.00020 -0.00779 -0.00760 -0.02336 D241 -1.05513 -0.00003 -0.00001 -0.00149 -0.00150 -1.05662 D242 1.05061 -0.00002 0.00003 -0.00180 -0.00177 1.04884 D243 3.13971 -0.00001 0.00000 -0.00142 -0.00142 3.13829 Item Value Threshold Converged? Maximum Force 0.002084 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.413688 0.001800 NO RMS Displacement 0.087314 0.001200 NO Predicted change in Energy=-3.975334D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 14:06:08 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.878740 -0.473246 -0.253841 2 6 0 5.435693 0.601593 1.328976 3 6 0 5.637458 1.880152 0.515346 4 6 0 5.677952 1.561554 -0.984333 5 6 0 6.594612 0.398932 -1.229391 6 1 0 6.609648 2.304789 0.788858 7 1 0 4.660069 1.277791 -1.305325 8 1 0 6.958575 0.238517 -2.237831 9 1 0 5.518858 0.782059 2.403508 10 8 0 6.440886 -0.367872 1.043526 11 8 0 4.150731 0.103487 1.015864 12 8 0 4.670562 2.872548 0.812012 13 1 0 3.812834 2.427842 0.923495 14 8 0 6.128734 2.684728 -1.726969 15 1 0 5.568407 3.428336 -1.445185 16 6 0 7.568218 -1.792428 -0.449496 17 8 0 8.708549 -1.872937 -1.151166 18 8 0 7.071147 -2.810930 -0.007214 19 6 0 9.538147 -0.737166 -1.453996 20 1 0 9.462049 0.034618 -0.685681 21 1 0 10.556514 -1.127155 -1.496507 22 1 0 9.270098 -0.317030 -2.426865 23 6 0 2.418291 -0.555020 2.561650 24 6 0 1.453604 -0.817118 0.336611 25 6 0 1.994826 -2.246110 0.311693 26 6 0 3.418295 -2.262165 0.944818 27 6 0 3.692067 -0.996294 1.823198 28 1 0 2.200817 -1.285776 3.352772 29 1 0 2.094713 -2.600075 -0.716725 30 1 0 3.435850 -3.130572 1.622705 31 1 0 4.452265 -1.227454 2.574127 32 1 0 2.169358 -0.144261 -0.145544 33 8 0 1.266525 -0.459275 1.713080 34 8 0 0.249007 -0.593605 -0.351050 35 8 0 1.101880 -3.144211 0.958960 36 1 0 0.879541 -2.766743 1.825969 37 8 0 4.328224 -2.403735 -0.113129 38 1 0 5.233769 -2.588193 0.210481 39 6 0 2.655617 0.802494 3.249149 40 8 0 1.835504 1.791421 2.895366 41 8 0 3.562930 0.943450 4.038216 42 6 0 -1.968625 0.278694 0.151622 43 6 0 -3.581496 -0.798626 -1.255947 44 6 0 -3.137108 -2.080728 -0.516081 45 6 0 -1.611641 -2.159106 -0.508020 46 6 0 -1.013352 -0.934789 0.248620 47 1 0 -2.686878 0.189196 0.977696 48 1 0 -3.536724 -2.939344 -1.075098 49 1 0 -1.287676 -3.070643 0.006694 50 1 0 -0.877303 -1.174043 1.300817 51 1 0 -3.619765 -0.965078 -2.335468 52 8 0 -2.667706 0.280036 -1.092149 53 8 0 -4.857024 -0.480861 -0.753123 54 8 0 -3.574348 -2.103557 0.832620 55 1 0 -4.521895 -1.877656 0.836462 56 8 0 -1.205850 -2.183930 -1.865787 57 1 0 -0.336235 -1.749089 -1.893090 58 6 0 -1.264752 1.618032 0.343851 59 8 0 -1.671890 2.545807 -0.527518 60 8 0 -0.478129 1.839794 1.242713 61 6 0 -1.102777 3.861393 -0.360484 62 1 0 -1.573481 4.473998 -1.128446 63 1 0 -1.323600 4.245064 0.637978 64 1 0 -0.020404 3.824455 -0.503486 65 6 0 -7.209757 -0.066507 -1.105820 66 6 0 -6.799458 1.455376 0.724778 67 6 0 -5.684788 2.229916 -0.031890 68 6 0 -5.580812 1.772063 -1.494673 69 6 0 -5.765408 0.254399 -1.593367 70 1 0 -7.867214 -0.065496 -1.980555 71 1 0 -4.725715 2.050820 0.474296 72 1 0 -6.431972 2.217528 -2.022851 73 1 0 -5.635854 -0.081952 -2.629286 74 1 0 -6.375911 0.627845 1.298687 75 8 0 -7.736496 0.908095 -0.232901 76 8 0 -7.493771 2.264713 1.595177 77 1 0 -7.533293 3.147337 1.183337 78 8 0 -5.995694 3.619605 0.011129 79 1 0 -5.468054 4.039882 -0.688274 80 8 0 -4.430521 2.299698 -2.126574 81 1 0 -3.641305 1.910816 -1.697329 82 6 0 -7.234541 -1.474095 -0.494988 83 8 0 -7.314176 -2.397733 -1.474160 84 8 0 -7.159323 -1.736498 0.684316 85 1 0 1.121141 1.463465 2.299309 86 6 0 -7.275032 -3.769357 -1.036984 87 1 0 -6.336213 -3.978370 -0.516584 88 1 0 -8.109585 -3.977551 -0.363149 89 1 0 -7.352844 -4.367913 -1.944565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1233099 0.0244376 0.0228251 Leave Link 202 at Thu Mar 27 14:06:08 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7844.2112208161 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 14:06:08 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= 841 RedAO= T EigKep= 1.00D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 755 755 755 755 755 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 14:06:11 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 14:06:11 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.004453 -0.001816 -0.001238 Rot= 1.000000 0.000016 0.000186 0.000006 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= -2856.86368559620 Leave Link 401 at Thu Mar 27 14:06:17 2014, MaxMem= 1048576000 cpu: 44.0 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.94572047869 DIIS: error= 1.88D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94572047869 IErMin= 1 ErrMin= 1.88D-03 ErrMax= 1.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-02 BMatP= 1.22D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.88D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.403 Goal= None Shift= 0.000 GapD= 1.403 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.23D-04 MaxDP=1.28D-02 OVMax= 1.56D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.23D-04 CP: 1.00D+00 E= -2856.96855668120 Delta-E= -0.022836202508 Rises=F Damp=F DIIS: error= 2.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96855668120 IErMin= 2 ErrMin= 2.22D-04 ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-04 BMatP= 1.22D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 Coeff-Com: -0.621D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.620D-01 0.106D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.15D-05 MaxDP=2.56D-03 DE=-2.28D-02 OVMax= 5.38D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.78D-05 CP: 1.00D+00 1.08D+00 E= -2856.96859466542 Delta-E= -0.000037984217 Rises=F Damp=F DIIS: error= 4.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96859466542 IErMin= 2 ErrMin= 2.22D-04 ErrMax= 4.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-04 BMatP= 2.11D-04 IDIUse=3 WtCom= 3.27D-01 WtEn= 6.73D-01 Coeff-Com: -0.485D-01 0.647D+00 0.401D+00 Coeff-En: 0.000D+00 0.450D+00 0.550D+00 Coeff: -0.159D-01 0.514D+00 0.502D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.97D-05 MaxDP=3.28D-03 DE=-3.80D-05 OVMax= 5.05D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.55D-05 CP: 1.00D+00 1.09D+00 3.37D-01 E= -2856.96878824145 Delta-E= -0.000193576030 Rises=F Damp=F DIIS: error= 3.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96878824145 IErMin= 2 ErrMin= 2.22D-04 ErrMax= 3.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 2.11D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03 Coeff-Com: -0.179D-01 0.204D+00 0.350D+00 0.465D+00 Coeff-En: 0.000D+00 0.000D+00 0.274D+00 0.726D+00 Coeff: -0.178D-01 0.203D+00 0.349D+00 0.465D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.69D-03 DE=-1.94D-04 OVMax= 2.57D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.03D-06 CP: 1.00D+00 1.09D+00 5.36D-01 5.81D-01 E= -2856.96886766846 Delta-E= -0.000079427016 Rises=F Damp=F DIIS: error= 6.92D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96886766846 IErMin= 5 ErrMin= 6.92D-05 ErrMax= 6.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-06 BMatP= 1.07D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-02 0.507D-01 0.179D+00 0.308D+00 0.467D+00 Coeff: -0.544D-02 0.507D-01 0.179D+00 0.308D+00 0.467D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=3.62D-04 DE=-7.94D-05 OVMax= 5.72D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96902862202 Delta-E= -0.000160953559 Rises=F Damp=F DIIS: error= 6.84D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96902862202 IErMin= 1 ErrMin= 6.84D-05 ErrMax= 6.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-06 BMatP= 7.41D-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=2.66D-06 MaxDP=3.62D-04 DE=-1.61D-04 OVMax= 2.70D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -2856.96903492250 Delta-E= -0.000006300475 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96903492250 IErMin= 2 ErrMin= 2.49D-05 ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-07 BMatP= 7.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D+00 0.893D+00 Coeff: 0.107D+00 0.893D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=3.26D-04 DE=-6.30D-06 OVMax= 5.08D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.18D-06 CP: 1.00D+00 1.01D+00 E= -2856.96903392197 Delta-E= 0.000001000524 Rises=F Damp=F DIIS: error= 5.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96903492250 IErMin= 2 ErrMin= 2.49D-05 ErrMax= 5.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 6.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-02 0.638D+00 0.367D+00 Coeff: -0.474D-02 0.638D+00 0.367D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=2.45D-04 DE= 1.00D-06 OVMax= 3.76D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.68D-07 CP: 1.00D+00 1.01D+00 3.81D-01 E= -2856.96903541081 Delta-E= -0.000001488839 Rises=F Damp=F DIIS: error= 5.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96903541081 IErMin= 4 ErrMin= 5.87D-06 ErrMax= 5.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-08 BMatP= 6.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-02 0.374D+00 0.228D+00 0.404D+00 Coeff: -0.543D-02 0.374D+00 0.228D+00 0.404D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=2.99D-05 DE=-1.49D-06 OVMax= 4.31D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 1.00D+00 1.01D+00 3.87D-01 5.75D-01 E= -2856.96903543505 Delta-E= -0.000000024240 Rises=F Damp=F DIIS: error= 6.05D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96903543505 IErMin= 5 ErrMin= 6.05D-07 ErrMax= 6.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 3.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02 0.129D+00 0.803D-01 0.202D+00 0.591D+00 Coeff: -0.223D-02 0.129D+00 0.803D-01 0.202D+00 0.591D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.78D-08 MaxDP=3.43D-06 DE=-2.42D-08 OVMax= 5.16D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.98D-08 CP: 1.00D+00 1.01D+00 3.87D-01 6.00D-01 8.07D-01 E= -2856.96903543583 Delta-E= -0.000000000779 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96903543583 IErMin= 6 ErrMin= 1.60D-07 ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-11 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-03 0.191D-01 0.126D-01 0.492D-01 0.271D+00 0.648D+00 Coeff: -0.449D-03 0.191D-01 0.126D-01 0.492D-01 0.271D+00 0.648D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=1.65D-06 DE=-7.79D-10 OVMax= 3.02D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 1.01D+00 3.87D-01 6.04D-01 8.49D-01 CP: 8.20D-01 E= -2856.96903543578 Delta-E= 0.000000000053 Rises=F Damp=F DIIS: error= 7.16D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96903543583 IErMin= 7 ErrMin= 7.16D-08 ErrMax= 7.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 9.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-04-0.526D-02-0.291D-02 0.340D-02 0.873D-01 0.397D+00 Coeff-Com: 0.520D+00 Coeff: 0.179D-04-0.526D-02-0.291D-02 0.340D-02 0.873D-01 0.397D+00 Coeff: 0.520D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.95D-09 MaxDP=7.25D-07 DE= 5.28D-11 OVMax= 1.87D-06 SCF Done: E(RB3LYP) = -2856.96903544 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0086 KE= 2.832492308116D+03 PE=-2.238013790241D+04 EE= 8.846465338047D+03 Leave Link 502 at Thu Mar 27 14:09:23 2014, MaxMem= 1048576000 cpu: 1482.6 (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 Thu Mar 27 14:09:23 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 14:09:23 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 Thu Mar 27 14:10:19 2014, MaxMem= 1048576000 cpu: 447.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.04833044D+00 1.89401624D-01-1.76129581D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000556977 0.001402489 -0.000581379 2 6 -0.000753149 -0.000994291 0.000092058 3 6 -0.000223708 -0.000264137 0.000071518 4 6 -0.000726154 -0.000242369 -0.000097980 5 6 0.000433791 -0.000335058 0.000621330 6 1 -0.000017072 -0.000155815 0.000239440 7 1 -0.000094644 0.000181729 -0.000073188 8 1 0.000385080 -0.000084506 -0.000245311 9 1 -0.000009717 0.000274078 0.000254938 10 8 0.000860383 0.000271343 0.000998813 11 8 0.000208102 0.000716277 -0.000008035 12 8 0.000133513 -0.000337017 -0.000238540 13 1 0.000000293 0.000006276 -0.000120586 14 8 0.000283879 0.000012254 0.000096025 15 1 -0.000042776 -0.000084502 0.000026086 16 6 0.000253733 0.000223542 -0.001809241 17 8 -0.000786714 -0.000866964 0.000152813 18 8 0.001889516 -0.000477991 0.000749344 19 6 -0.000611162 0.000282643 0.000364894 20 1 -0.000080687 0.000181286 0.000031707 21 1 -0.000094862 0.000086000 0.000240394 22 1 -0.000290512 0.000003078 -0.000035449 23 6 -0.000279359 0.000143359 -0.000043911 24 6 -0.000228069 -0.000152911 0.000198699 25 6 -0.000214490 -0.000052426 -0.000107412 26 6 0.000252088 -0.000656637 -0.001090842 27 6 0.000682414 -0.000292545 -0.000449139 28 1 0.000233579 -0.000126841 -0.000065220 29 1 -0.000014506 -0.000054556 0.000183011 30 1 0.000133808 0.000254043 0.000076590 31 1 -0.000005907 0.000223285 -0.000054280 32 1 -0.000219032 -0.000102304 0.000166279 33 8 0.000207144 0.000429327 0.000337566 34 8 -0.000446182 0.000284155 -0.000279876 35 8 -0.000060961 -0.000287660 0.000184289 36 1 -0.000196362 0.000219897 -0.000181576 37 8 -0.001988775 0.001255722 0.000760444 38 1 0.000430518 -0.000663852 0.000299684 39 6 0.000631947 -0.000232461 -0.000088228 40 8 -0.000310021 0.000179878 -0.000317687 41 8 -0.000137186 -0.000130481 -0.000190737 42 6 0.000235474 -0.000790693 -0.000562525 43 6 0.000439583 0.000064802 0.000234624 44 6 -0.000172044 -0.000152778 0.000129379 45 6 -0.000032768 -0.000139734 -0.000105991 46 6 0.000057331 0.000284322 0.000288247 47 1 0.000131738 -0.000080777 0.000193498 48 1 0.000129267 0.000021464 -0.000092659 49 1 -0.000064485 0.000042728 0.000099852 50 1 0.000017262 -0.000006090 -0.000046244 51 1 -0.000105979 0.000131028 -0.000044502 52 8 -0.000828964 0.001198041 0.000004242 53 8 0.000504818 0.001965134 -0.000132274 54 8 0.000291610 -0.000020467 0.000339632 55 1 -0.000151791 -0.000263628 -0.000214524 56 8 0.000075690 -0.000154618 0.000072217 57 1 -0.000166544 0.000252349 -0.000054734 58 6 -0.000815548 -0.000150288 0.000687769 59 8 -0.000105641 0.000054789 -0.000280270 60 8 -0.000002826 -0.000016594 -0.000484699 61 6 -0.000037672 0.000122072 -0.000086804 62 1 0.000040364 0.000021206 0.000042623 63 1 0.000032910 0.000026372 0.000000841 64 1 -0.000058099 -0.000020070 0.000010297 65 6 -0.000304780 0.000114036 -0.000382703 66 6 -0.000273333 0.000076048 -0.000128433 67 6 -0.000180419 0.000031832 -0.000136013 68 6 -0.000577983 -0.000458777 0.000489771 69 6 0.000398229 -0.000581820 -0.000318306 70 1 -0.000079961 -0.000176553 -0.000022687 71 1 0.000365996 -0.000260678 0.000174966 72 1 0.000002370 -0.000049616 0.000034587 73 1 0.000069398 0.000199007 0.000029327 74 1 -0.000027349 -0.000053801 0.000050095 75 8 0.000263920 0.000047518 0.000232406 76 8 0.000203150 -0.000226489 0.000090742 77 1 0.000026088 0.000013248 -0.000078881 78 8 0.000071857 -0.000087801 -0.000047227 79 1 -0.000037306 0.000074496 -0.000012786 80 8 0.000795497 -0.000298199 0.000897770 81 1 0.000108038 -0.000723107 -0.001240907 82 6 -0.000346813 -0.000056539 -0.000083406 83 8 0.000148660 0.000083712 0.000115714 84 8 -0.000042077 0.000118408 0.000127567 85 1 0.000310185 -0.000181341 0.000132987 86 6 -0.000080540 -0.000137619 0.000038730 87 1 0.000002106 0.000055889 -0.000014539 88 1 0.000037749 0.000018153 -0.000032806 89 1 -0.000011123 0.000036087 0.000018728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001988775 RMS 0.000417356 Leave Link 716 at Thu Mar 27 14:10:20 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 0.004760167 RMS 0.000698245 Search for a local minimum. Step number 35 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .69824D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 31 33 34 35 DE= 2.80D-05 DEPred=-3.98D-04 R=-7.04D-02 Trust test=-7.04D-02 RLast= 2.26D-01 DXMaxT set to 4.51D-01 ITU= -1 1 0 -1 1 -1 1 1 1 1 1 1 0 1 0 0 0 -1 0 -1 ITU= 1 1 0 1 0 0 1 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00097 0.00233 0.00323 0.00348 0.00384 Eigenvalues --- 0.00550 0.00582 0.00601 0.00632 0.00691 Eigenvalues --- 0.00768 0.00856 0.00942 0.01047 0.01149 Eigenvalues --- 0.01278 0.01283 0.01299 0.01328 0.01364 Eigenvalues --- 0.01386 0.01448 0.01487 0.01524 0.01579 Eigenvalues --- 0.01613 0.01634 0.01706 0.01809 0.01878 Eigenvalues --- 0.01985 0.02145 0.02171 0.02199 0.02436 Eigenvalues --- 0.02701 0.02822 0.02931 0.03001 0.03185 Eigenvalues --- 0.03231 0.03361 0.03402 0.03503 0.03697 Eigenvalues --- 0.03814 0.03908 0.04029 0.04102 0.04256 Eigenvalues --- 0.04346 0.04524 0.04545 0.04575 0.04626 Eigenvalues --- 0.04822 0.04900 0.04956 0.04964 0.05035 Eigenvalues --- 0.05079 0.05150 0.05251 0.05306 0.05325 Eigenvalues --- 0.05429 0.05468 0.05473 0.05709 0.05775 Eigenvalues --- 0.05904 0.05951 0.05993 0.06113 0.06293 Eigenvalues --- 0.06420 0.06500 0.06698 0.06826 0.06848 Eigenvalues --- 0.06911 0.06965 0.06988 0.07112 0.07171 Eigenvalues --- 0.07398 0.07546 0.07583 0.07655 0.07842 Eigenvalues --- 0.08019 0.08637 0.08844 0.09413 0.09488 Eigenvalues --- 0.09642 0.09802 0.10126 0.10235 0.10262 Eigenvalues --- 0.10579 0.10670 0.10693 0.10726 0.10917 Eigenvalues --- 0.11579 0.12074 0.12409 0.12527 0.13101 Eigenvalues --- 0.14325 0.15628 0.15678 0.15871 0.15924 Eigenvalues --- 0.15951 0.15959 0.15992 0.15997 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16014 Eigenvalues --- 0.16015 0.16042 0.16077 0.16105 0.16165 Eigenvalues --- 0.16306 0.16471 0.16667 0.17024 0.17189 Eigenvalues --- 0.17393 0.18211 0.18416 0.18777 0.18960 Eigenvalues --- 0.19298 0.19564 0.20022 0.20211 0.20361 Eigenvalues --- 0.20552 0.20820 0.20876 0.21473 0.22044 Eigenvalues --- 0.22727 0.23424 0.23927 0.24068 0.24608 Eigenvalues --- 0.24664 0.24938 0.24993 0.25035 0.25084 Eigenvalues --- 0.25206 0.25483 0.25641 0.25900 0.26180 Eigenvalues --- 0.26688 0.26846 0.27139 0.27435 0.27654 Eigenvalues --- 0.27734 0.27953 0.28026 0.28248 0.28368 Eigenvalues --- 0.28487 0.28908 0.29902 0.30405 0.30434 Eigenvalues --- 0.30445 0.30524 0.30572 0.30608 0.30630 Eigenvalues --- 0.30702 0.30756 0.30769 0.30874 0.30875 Eigenvalues --- 0.30941 0.30994 0.31039 0.31098 0.31163 Eigenvalues --- 0.31268 0.31383 0.31556 0.31678 0.31767 Eigenvalues --- 0.31798 0.31864 0.31915 0.31923 0.31930 Eigenvalues --- 0.31954 0.32172 0.32529 0.33255 0.33555 Eigenvalues --- 0.35185 0.36142 0.36966 0.37525 0.37949 Eigenvalues --- 0.38943 0.39348 0.40093 0.40737 0.40851 Eigenvalues --- 0.40905 0.41146 0.41164 0.41459 0.41979 Eigenvalues --- 0.42066 0.42716 0.42900 0.42983 0.43114 Eigenvalues --- 0.43677 0.43734 0.43806 0.43990 0.44152 Eigenvalues --- 0.44482 0.46566 0.46821 0.47708 0.51191 Eigenvalues --- 0.51493 0.52150 0.52969 0.53097 0.53409 Eigenvalues --- 0.53578 0.53758 0.53826 0.53868 0.54065 Eigenvalues --- 0.54096 0.54117 0.54467 0.55287 0.57689 Eigenvalues --- 0.62683 0.80670 0.87998 0.90007 0.90283 Eigenvalues --- 0.90744 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 RFO step: Lambda=-3.52788743D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 3.66D-04 SmlDif= 1.00D-05 RMS Error= 0.1213613632D-02 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.49186 0.59869 -0.09055 Iteration 1 RMS(Cart)= 0.06506185 RMS(Int)= 0.00055584 Iteration 2 RMS(Cart)= 0.00199360 RMS(Int)= 0.00000784 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000778 ITry= 1 IFail=0 DXMaxC= 3.74D-01 DCOld= 1.00D+10 DXMaxT= 4.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53048 -0.00080 -0.00103 0.00221 0.00117 2.53166 R2 2.59518 0.00101 -0.00056 0.00054 -0.00002 2.59516 R3 2.83705 0.00067 0.00356 -0.00560 -0.00203 2.83501 R4 2.88913 -0.00055 -0.00027 -0.00124 -0.00152 2.88761 R5 2.06500 0.00029 0.00041 0.00020 0.00061 2.06560 R6 2.69361 0.00125 0.00285 -0.00473 -0.00188 2.69173 R7 2.67066 0.00080 -0.00133 0.00184 0.00052 2.67117 R8 2.89824 -0.00007 0.00004 -0.00088 -0.00084 2.89740 R9 2.07033 -0.00002 0.00011 -0.00001 0.00010 2.07043 R10 2.67765 -0.00040 0.00049 -0.00133 -0.00084 2.67681 R11 2.83585 -0.00008 0.00023 -0.00118 -0.00095 2.83490 R12 2.08696 0.00006 -0.00004 0.00017 0.00013 2.08710 R13 2.68330 -0.00004 0.00037 -0.00072 -0.00035 2.68295 R14 2.04855 0.00037 0.00041 -0.00026 0.00015 2.04870 R15 2.71995 -0.00016 0.00032 -0.00154 -0.00122 2.71872 R16 1.83789 -0.00002 -0.00017 0.00023 0.00006 1.83795 R17 1.83831 -0.00003 0.00002 -0.00003 -0.00001 1.83830 R18 2.53476 -0.00196 -0.00015 0.00074 0.00059 2.53534 R19 2.29898 -0.00010 -0.00006 0.00033 0.00027 2.29925 R20 2.71879 -0.00031 0.00251 -0.00321 -0.00071 2.71808 R21 2.06296 0.00015 0.00075 -0.00164 -0.00089 2.06207 R22 2.06229 -0.00013 -0.00035 0.00088 0.00053 2.06282 R23 2.06563 0.00011 -0.00077 0.00138 0.00061 2.06625 R24 2.90461 -0.00019 -0.00039 -0.00047 -0.00086 2.90376 R25 2.07627 -0.00001 0.00048 -0.00076 -0.00028 2.07599 R26 2.70950 0.00000 -0.00041 0.00096 0.00055 2.71005 R27 2.91031 -0.00046 0.00056 -0.00131 -0.00075 2.90956 R28 2.88798 0.00026 0.00058 0.00109 0.00168 2.88966 R29 2.06795 -0.00028 0.00059 -0.00138 -0.00079 2.06715 R30 2.71076 -0.00016 -0.00173 0.00299 0.00126 2.71202 R31 2.65497 0.00072 0.00132 -0.00128 0.00004 2.65501 R32 2.94420 0.00092 0.00018 0.00173 0.00192 2.94612 R33 2.06397 -0.00015 0.00011 -0.00021 -0.00010 2.06387 R34 2.68773 0.00021 0.00029 -0.00010 0.00019 2.68791 R35 2.95724 0.00032 -0.00148 -0.00110 -0.00258 2.95466 R36 2.08211 -0.00015 0.00033 -0.00047 -0.00014 2.08197 R37 2.65052 -0.00187 -0.00030 -0.00084 -0.00113 2.64938 R38 2.06597 -0.00009 -0.00010 0.00015 0.00005 2.06602 R39 2.71855 -0.00006 0.00034 -0.00110 -0.00076 2.71779 R40 1.83568 -0.00003 -0.00017 0.00022 0.00005 1.83574 R41 1.85035 0.00062 0.00115 -0.00050 0.00065 1.85100 R42 2.51818 0.00004 -0.00114 0.00138 0.00024 2.51842 R43 2.28783 -0.00024 0.00043 -0.00076 -0.00032 2.28750 R44 1.86419 -0.00025 -0.00026 0.00013 -0.00014 1.86405 R45 2.92419 0.00025 0.00071 -0.00079 -0.00008 2.92411 R46 2.07552 0.00007 0.00050 -0.00047 0.00002 2.07554 R47 2.69621 -0.00026 -0.00019 -0.00073 -0.00093 2.69529 R48 2.88220 -0.00041 -0.00007 -0.00044 -0.00052 2.88168 R49 2.92063 0.00016 0.00049 0.00003 0.00052 2.92115 R50 2.06537 0.00003 0.00046 -0.00032 0.00014 2.06552 R51 2.68936 -0.00067 -0.00063 -0.00064 -0.00127 2.68810 R52 2.65960 -0.00110 -0.00088 -0.00021 -0.00108 2.65852 R53 2.88656 -0.00021 0.00000 0.00021 0.00021 2.88677 R54 2.07819 -0.00002 0.00025 -0.00047 -0.00022 2.07798 R55 2.67961 0.00008 -0.00009 0.00034 0.00025 2.67986 R56 2.94543 0.00020 -0.00084 0.00032 -0.00051 2.94492 R57 2.07077 -0.00001 0.00017 -0.00008 0.00009 2.07085 R58 2.67836 -0.00004 -0.00010 -0.00044 -0.00054 2.67782 R59 2.05526 -0.00004 0.00008 -0.00023 -0.00015 2.05511 R60 2.72001 -0.00137 -0.00117 -0.00013 -0.00130 2.71871 R61 1.84080 0.00009 0.00004 0.00006 0.00011 1.84091 R62 1.83806 -0.00003 -0.00003 -0.00033 -0.00036 1.83770 R63 2.52532 0.00038 0.00068 -0.00114 -0.00046 2.52486 R64 2.29577 -0.00036 -0.00018 0.00027 0.00009 2.29586 R65 2.72708 0.00013 -0.00016 0.00022 0.00005 2.72713 R66 2.05851 -0.00004 0.00024 -0.00034 -0.00009 2.05842 R67 2.06395 0.00001 0.00022 -0.00016 0.00006 2.06401 R68 2.06434 -0.00006 0.00016 -0.00024 -0.00008 2.06426 R69 2.94387 0.00037 0.00032 -0.00099 -0.00067 2.94320 R70 2.06786 0.00007 0.00041 -0.00013 0.00028 2.06814 R71 2.66531 0.00019 0.00009 -0.00007 0.00002 2.66534 R72 2.90000 -0.00004 -0.00014 0.00060 0.00046 2.90046 R73 2.93665 0.00009 -0.00019 0.00074 0.00055 2.93720 R74 2.06454 0.00006 0.00043 -0.00026 0.00016 2.06470 R75 2.73502 0.00014 -0.00048 0.00009 -0.00039 2.73463 R76 2.60117 -0.00023 0.00003 -0.00031 -0.00028 2.60089 R77 2.90316 -0.00036 -0.00001 0.00018 0.00017 2.90333 R78 2.07708 0.00044 0.00050 -0.00002 0.00049 2.07757 R79 2.69228 -0.00002 -0.00021 0.00017 -0.00004 2.69223 R80 2.89512 -0.00192 -0.00154 -0.00109 -0.00263 2.89249 R81 2.07172 -0.00004 0.00016 -0.00010 0.00006 2.07178 R82 2.67306 0.00051 0.00057 -0.00003 0.00054 2.67359 R83 2.07272 -0.00008 0.00031 -0.00059 -0.00028 2.07243 R84 1.84207 0.00004 -0.00005 0.00031 0.00026 1.84233 R85 1.83625 0.00002 -0.00008 0.00007 -0.00002 1.83623 R86 1.84995 -0.00017 -0.00010 -0.00007 -0.00016 1.84978 R87 2.54814 -0.00014 -0.00016 0.00060 0.00044 2.54857 R88 2.28748 0.00010 0.00023 -0.00047 -0.00025 2.28724 R89 2.72147 0.00002 -0.00009 -0.00014 -0.00023 2.72124 R90 2.06654 -0.00002 0.00010 -0.00006 0.00004 2.06658 R91 2.06480 -0.00005 0.00017 -0.00020 -0.00003 2.06477 R92 2.05974 -0.00003 0.00020 -0.00019 0.00001 2.05975 A1 2.17805 -0.00002 0.00219 -0.00375 -0.00154 2.17651 A2 2.18318 -0.00127 0.00230 -0.01138 -0.00910 2.17408 A3 1.91449 0.00136 -0.00502 0.01455 0.00951 1.92399 A4 1.95536 0.00068 0.00039 -0.00367 -0.00328 1.95207 A5 1.94889 -0.00084 0.00019 0.00078 0.00100 1.94989 A6 1.87217 -0.00357 -0.00068 -0.00256 -0.00326 1.86891 A7 1.82924 -0.00057 -0.00124 0.00511 0.00386 1.83310 A8 1.92332 -0.00020 0.00005 0.00041 0.00045 1.92377 A9 1.93596 0.00476 0.00136 0.00004 0.00139 1.93735 A10 1.92852 0.00061 0.00168 -0.00182 -0.00013 1.92839 A11 1.88429 0.00012 0.00047 -0.00217 -0.00169 1.88260 A12 1.96518 -0.00057 -0.00203 0.00250 0.00047 1.96565 A13 1.87675 -0.00037 0.00077 0.00067 0.00144 1.87819 A14 1.94791 -0.00001 -0.00058 -0.00086 -0.00145 1.94646 A15 1.85647 0.00021 -0.00023 0.00169 0.00146 1.85792 A16 1.91425 -0.00068 -0.00109 -0.00099 -0.00207 1.91219 A17 1.88941 0.00031 0.00037 0.00032 0.00070 1.89011 A18 1.93422 0.00007 -0.00087 0.00111 0.00023 1.93445 A19 1.89280 0.00084 0.00234 -0.00142 0.00092 1.89372 A20 1.91080 -0.00041 -0.00085 0.00089 0.00004 1.91084 A21 1.92179 -0.00011 0.00016 0.00002 0.00018 1.92197 A22 2.11209 0.00041 -0.00157 0.00376 0.00221 2.11430 A23 2.10609 -0.00041 0.00155 -0.00339 -0.00186 2.10423 A24 2.06195 0.00005 -0.00001 0.00015 0.00012 2.06207 A25 2.05580 -0.00016 0.00105 -0.00194 -0.00085 2.05495 A26 2.02058 0.00294 -0.00155 0.00025 -0.00129 2.01929 A27 1.88132 -0.00003 -0.00274 0.00420 0.00146 1.88278 A28 1.84449 -0.00016 -0.00026 -0.00043 -0.00068 1.84381 A29 2.10755 -0.00283 0.00220 -0.00327 -0.00107 2.10648 A30 2.09510 0.00308 -0.00103 0.00248 0.00146 2.09656 A31 2.07977 -0.00021 -0.00090 0.00005 -0.00084 2.07893 A32 2.15668 -0.00370 -0.00730 0.00897 0.00167 2.15836 A33 1.94956 0.00003 -0.00051 0.00421 0.00371 1.95327 A34 1.83814 0.00011 -0.00362 0.00613 0.00252 1.84066 A35 1.92768 -0.00033 0.00302 -0.00584 -0.00281 1.92487 A36 1.92315 -0.00004 -0.00166 0.00146 -0.00020 1.92295 A37 1.91513 -0.00005 0.00075 -0.00241 -0.00166 1.91347 A38 1.90871 0.00030 0.00189 -0.00340 -0.00151 1.90719 A39 1.89549 -0.00012 0.00005 0.00035 0.00040 1.89589 A40 1.98290 0.00109 0.00001 0.00191 0.00191 1.98481 A41 1.91753 -0.00113 0.00147 -0.00720 -0.00573 1.91180 A42 1.88763 -0.00026 -0.00023 0.00066 0.00043 1.88806 A43 1.87060 0.00052 -0.00033 0.00281 0.00248 1.87308 A44 1.90617 -0.00010 -0.00102 0.00169 0.00067 1.90684 A45 1.91358 0.00006 -0.00105 0.00010 -0.00094 1.91264 A46 1.87034 -0.00051 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-0.58584 D137 -2.72624 -0.00001 0.00333 0.00071 0.00404 -2.72219 D138 -0.56854 -0.00026 0.00301 -0.00112 0.00189 -0.56666 D139 -2.63144 -0.00032 0.00272 -0.00048 0.00225 -2.62920 D140 1.51547 -0.00045 0.00232 -0.00016 0.00216 1.51763 D141 -2.70893 0.00093 0.00584 0.00026 0.00610 -2.70283 D142 1.51136 0.00087 0.00556 0.00090 0.00646 1.51782 D143 -0.62491 0.00074 0.00516 0.00122 0.00638 -0.61854 D144 -0.53778 0.00016 -0.00238 0.00150 -0.00089 -0.53866 D145 -2.64340 -0.00002 -0.00343 0.00118 -0.00225 -2.64565 D146 1.54679 0.00095 -0.00290 0.00323 0.00032 1.54711 D147 -2.67150 0.00003 -0.00129 0.00507 0.00377 -2.66773 D148 -0.56946 0.00064 0.00053 0.00546 0.00599 -0.56348 D149 1.45810 -0.00043 -0.00030 0.00343 0.00313 1.46123 D150 1.07164 0.00011 0.00167 -0.00074 0.00093 1.07257 D151 -3.13229 -0.00002 0.00044 0.00079 0.00123 -3.13106 D152 -1.04353 0.00010 0.00151 0.00030 0.00181 -1.04172 D153 3.11760 0.00006 0.00192 -0.00167 0.00025 3.11785 D154 -1.08632 -0.00007 0.00069 -0.00014 0.00055 -1.08578 D155 1.00243 0.00006 0.00176 -0.00064 0.00113 1.00356 D156 -1.06281 -0.00006 0.00189 -0.00157 0.00032 -1.06249 D157 1.01645 -0.00018 0.00066 -0.00004 0.00062 1.01707 D158 3.10520 -0.00006 0.00173 -0.00053 0.00120 3.10640 D159 0.84727 0.00038 0.00483 0.00028 0.00510 0.85237 D160 2.94975 0.00003 0.00446 -0.00025 0.00421 2.95396 D161 -1.25322 0.00013 0.00443 0.00037 0.00480 -1.24842 D162 -2.57750 -0.00033 -0.00641 -0.00064 -0.00705 -2.58455 D163 -0.48631 -0.00013 -0.00592 0.00137 -0.00455 -0.49086 D164 1.59593 -0.00008 -0.00591 -0.00053 -0.00644 1.58949 D165 1.60815 -0.00019 -0.00581 -0.00266 -0.00848 1.59968 D166 -2.58384 0.00001 -0.00533 -0.00064 -0.00597 -2.58981 D167 -0.50160 0.00006 -0.00532 -0.00255 -0.00787 -0.50947 D168 -0.51829 -0.00028 -0.00553 -0.00280 -0.00832 -0.52661 D169 1.57290 -0.00008 -0.00504 -0.00078 -0.00582 1.56708 D170 -2.62804 -0.00003 -0.00503 -0.00268 -0.00772 -2.63576 D171 2.60385 -0.00022 0.01099 -0.01370 -0.00270 2.60115 D172 0.50474 -0.00014 0.01065 -0.01273 -0.00208 0.50266 D173 -1.59777 -0.00018 0.01180 -0.01324 -0.00144 -1.59920 D174 2.71541 0.00164 0.03348 -0.00453 0.02895 2.74436 D175 -1.50838 0.00202 0.03090 -0.00485 0.02605 -1.48233 D176 0.64032 0.00080 0.02987 -0.00678 0.02309 0.66340 D177 3.08482 0.00010 0.00488 -0.00188 0.00301 3.08783 D178 0.01555 -0.00008 -0.00442 0.00173 -0.00270 0.01285 D179 -3.10987 0.00000 -0.00010 0.00109 0.00099 -3.10888 D180 -1.01929 0.00004 0.00004 0.00094 0.00098 -1.01831 D181 1.08956 -0.00001 -0.00007 0.00073 0.00066 1.09022 D182 -2.55157 -0.00120 -0.00791 -0.00198 -0.00989 -2.56146 D183 1.60634 0.00060 -0.00371 0.00257 -0.00114 1.60520 D184 -0.49141 0.00026 -0.00450 0.00009 -0.00440 -0.49581 D185 1.69577 -0.00138 -0.00856 -0.00309 -0.01165 1.68412 D186 -0.42950 0.00042 -0.00436 0.00146 -0.00290 -0.43241 D187 -2.52725 0.00008 -0.00515 -0.00102 -0.00616 -2.53342 D188 -0.50711 -0.00101 -0.00695 -0.00196 -0.00890 -0.51602 D189 -2.63239 0.00079 -0.00275 0.00259 -0.00015 -2.63254 D190 1.55304 0.00045 -0.00353 0.00012 -0.00341 1.54963 D191 -0.68536 -0.00053 0.00193 -0.00318 -0.00125 -0.68661 D192 -2.74373 -0.00038 0.00178 -0.00452 -0.00275 -2.74648 D193 1.48719 -0.00014 0.00184 -0.00369 -0.00185 1.48534 D194 -1.40891 -0.00015 0.00062 -0.00083 -0.00021 -1.40912 D195 1.70123 -0.00015 -0.00203 0.00551 0.00349 1.70472 D196 0.63379 0.00008 0.00162 0.00047 0.00209 0.63588 D197 -2.53926 0.00007 -0.00103 0.00682 0.00579 -2.53347 D198 2.66135 0.00022 0.00208 0.00060 0.00268 2.66402 D199 -0.51170 0.00021 -0.00057 0.00695 0.00638 -0.50532 D200 1.70792 0.00008 0.00025 -0.00019 0.00006 1.70798 D201 -0.39458 0.00012 0.00047 0.00018 0.00064 -0.39394 D202 -2.47214 0.00004 -0.00045 0.00072 0.00028 -2.47186 D203 -0.37155 0.00022 0.00002 0.00032 0.00033 -0.37121 D204 -2.47405 0.00025 0.00023 0.00069 0.00092 -2.47313 D205 1.73158 0.00017 -0.00068 0.00123 0.00055 1.73213 D206 -2.46806 -0.00006 -0.00042 -0.00072 -0.00113 -2.46919 D207 1.71263 -0.00002 -0.00020 -0.00035 -0.00055 1.71208 D208 -0.36493 -0.00010 -0.00111 0.00020 -0.00091 -0.36585 D209 1.12613 0.00003 0.00060 0.00213 0.00273 1.12886 D210 -0.98141 0.00003 0.00046 0.00243 0.00290 -0.97851 D211 -3.02016 0.00013 0.00091 0.00212 0.00303 -3.01713 D212 0.59432 0.00019 0.00389 -0.00033 0.00356 0.59788 D213 2.72980 0.00004 0.00354 -0.00070 0.00284 2.73264 D214 -1.51231 -0.00022 0.00356 -0.00046 0.00310 -1.50922 D215 -0.68629 -0.00041 -0.00259 -0.00083 -0.00342 -0.68971 D216 1.31785 0.00009 -0.00091 0.00042 -0.00049 1.31737 D217 -2.96640 0.00069 0.00086 0.00121 0.00207 -2.96433 D218 1.40969 -0.00055 -0.00271 -0.00171 -0.00442 1.40527 D219 -2.86935 -0.00004 -0.00103 -0.00046 -0.00149 -2.87084 D220 -0.87042 0.00055 0.00073 0.00033 0.00107 -0.86935 D221 -2.77737 -0.00049 -0.00160 -0.00147 -0.00307 -2.78044 D222 -0.77323 0.00002 0.00008 -0.00022 -0.00014 -0.77337 D223 1.22571 0.00061 0.00184 0.00057 0.00242 1.22812 D224 -2.82997 0.00005 -0.00813 0.01478 0.00665 -2.82332 D225 -0.70744 -0.00005 -0.00948 0.01493 0.00545 -0.70199 D226 1.38572 0.00004 -0.00875 0.01551 0.00676 1.39248 D227 -0.95558 -0.00037 0.00675 0.00102 0.00777 -0.94780 D228 1.10479 0.00023 0.00505 0.00065 0.00570 1.11048 D229 -3.08641 0.00048 0.00702 0.00321 0.01023 -3.07618 D230 -2.96441 -0.00037 0.00609 0.00007 0.00617 -2.95825 D231 -0.90405 0.00023 0.00439 -0.00030 0.00409 -0.89996 D232 1.18794 0.00048 0.00636 0.00226 0.00862 1.19656 D233 1.28373 -0.00019 0.00491 -0.00053 0.00438 1.28811 D234 -2.93910 0.00041 0.00321 -0.00090 0.00231 -2.93679 D235 -0.84711 0.00067 0.00518 0.00165 0.00683 -0.84027 D236 1.15144 0.00049 0.00858 0.00549 0.01408 1.16552 D237 -1.07689 0.00101 0.01191 0.00778 0.01969 -1.05719 D238 -3.11967 0.00089 0.01005 0.00660 0.01666 -3.10302 D239 3.08739 0.00002 0.00112 0.00195 0.00307 3.09046 D240 -0.02336 0.00003 0.00372 -0.00427 -0.00056 -0.02392 D241 -1.05662 -0.00001 0.00077 0.00003 0.00080 -1.05582 D242 1.04884 -0.00001 0.00088 0.00015 0.00103 1.04987 D243 3.13829 0.00000 0.00072 0.00013 0.00085 3.13914 Item Value Threshold Converged? Maximum Force 0.004760 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.373527 0.001800 NO RMS Displacement 0.065406 0.001200 NO Predicted change in Energy=-3.679627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 14:10:20 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.887928 -0.447555 -0.221406 2 6 0 5.437213 0.576446 1.385677 3 6 0 5.633742 1.877065 0.608033 4 6 0 5.674859 1.600060 -0.899411 5 6 0 6.596756 0.448779 -1.173557 6 1 0 6.604443 2.296610 0.894595 7 1 0 4.658182 1.321009 -1.228498 8 1 0 6.965688 0.318541 -2.184624 9 1 0 5.514320 0.732167 2.464847 10 8 0 6.446936 -0.379770 1.077394 11 8 0 4.154627 0.083840 1.053471 12 8 0 4.662516 2.856582 0.930144 13 1 0 3.807417 2.405511 1.036387 14 8 0 6.121705 2.744387 -1.611138 15 1 0 5.559644 3.478064 -1.307627 16 6 0 7.579102 -1.756210 -0.467115 17 8 0 8.661191 -1.821346 -1.257593 18 8 0 7.129206 -2.782755 0.006370 19 6 0 9.450569 -0.676351 -1.624619 20 1 0 9.383367 0.119803 -0.881420 21 1 0 10.477168 -1.040825 -1.694169 22 1 0 9.135808 -0.295820 -2.600155 23 6 0 2.408023 -0.569770 2.578038 24 6 0 1.451657 -0.828377 0.346996 25 6 0 1.992301 -2.258539 0.322178 26 6 0 3.410845 -2.280960 0.968528 27 6 0 3.684321 -1.018469 1.849426 28 1 0 2.182816 -1.296126 3.370841 29 1 0 2.100037 -2.610310 -0.706145 30 1 0 3.416940 -3.148724 1.647319 31 1 0 4.436803 -1.253439 2.606954 32 1 0 2.170536 -0.156255 -0.130563 33 8 0 1.260649 -0.470086 1.723501 34 8 0 0.251432 -0.602605 -0.347580 35 8 0 1.092678 -3.156976 0.959878 36 1 0 0.859645 -2.777409 1.823185 37 8 0 4.333910 -2.427678 -0.076465 38 1 0 5.235327 -2.606300 0.262622 39 6 0 2.654189 0.789445 3.258132 40 8 0 1.862103 1.789594 2.872942 41 8 0 3.555752 0.925644 4.054330 42 6 0 -1.973948 0.263991 0.140126 43 6 0 -3.577628 -0.820514 -1.269662 44 6 0 -3.129674 -2.101863 -0.530065 45 6 0 -1.603688 -2.171335 -0.518309 46 6 0 -1.014435 -0.945633 0.242605 47 1 0 -2.693348 0.171489 0.964887 48 1 0 -3.523214 -2.961368 -1.091794 49 1 0 -1.274254 -3.082006 -0.005439 50 1 0 -0.885969 -1.185128 1.295618 51 1 0 -3.615327 -0.986678 -2.349324 52 8 0 -2.669923 0.262235 -1.104824 53 8 0 -4.852426 -0.501054 -0.767669 54 8 0 -3.570903 -2.130016 0.817375 55 1 0 -4.520655 -1.913288 0.816782 56 8 0 -1.195603 -2.189270 -1.875199 57 1 0 -0.329800 -1.747180 -1.900392 58 6 0 -1.279071 1.607565 0.333353 59 8 0 -1.689933 2.532328 -0.539095 60 8 0 -0.491503 1.832547 1.230653 61 6 0 -1.126697 3.850709 -0.373948 62 1 0 -1.600675 4.460454 -1.142103 63 1 0 -1.348497 4.234473 0.624296 64 1 0 -0.044294 3.818245 -0.517478 65 6 0 -7.202044 -0.051799 -1.104543 66 6 0 -6.727832 1.483882 0.697128 67 6 0 -5.606196 2.221500 -0.086267 68 6 0 -5.538055 1.742248 -1.544389 69 6 0 -5.757549 0.229063 -1.614710 70 1 0 -7.871514 -0.050037 -1.970304 71 1 0 -4.643869 2.024049 0.407317 72 1 0 -6.386474 2.201202 -2.065452 73 1 0 -5.644174 -0.129227 -2.644997 74 1 0 -6.315853 0.653031 1.274810 75 8 0 -7.692386 0.948340 -0.239319 76 8 0 -7.386958 2.320617 1.568742 77 1 0 -7.413223 3.198256 1.145038 78 8 0 -5.881960 3.618886 -0.055472 79 1 0 -5.360327 4.017787 -0.771686 80 8 0 -4.384538 2.229497 -2.202919 81 1 0 -3.598568 1.815934 -1.791348 82 6 0 -7.253122 -1.448013 -0.469121 83 8 0 -7.366314 -2.385883 -1.431637 84 8 0 -7.173877 -1.692032 0.713729 85 1 0 1.152217 1.465907 2.269369 86 6 0 -7.358697 -3.750386 -0.971493 87 1 0 -6.420912 -3.974792 -0.455610 88 1 0 -8.192351 -3.925712 -0.287300 89 1 0 -7.460003 -4.361871 -1.868076 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1228846 0.0245185 0.0229153 Leave Link 202 at Thu Mar 27 14:10:20 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7850.3838824261 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 14:10:20 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= 841 RedAO= T EigKep= 1.00D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 752 752 752 752 752 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 14:10:23 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 14:10:23 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= 0.008049 0.000648 0.005026 Rot= 1.000000 -0.000369 0.000644 0.000106 Ang= -0.09 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= -2856.86322148416 Leave Link 401 at Thu Mar 27 14:10:28 2014, MaxMem= 1048576000 cpu: 43.6 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.95563183367 DIIS: error= 2.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95563183367 IErMin= 1 ErrMin= 2.20D-03 ErrMax= 2.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-03 BMatP= 7.10D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.405 Goal= None Shift= 0.000 GapD= 1.405 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.73D-04 MaxDP=1.99D-02 OVMax= 1.71D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.73D-04 CP: 1.00D+00 E= -2856.96882779159 Delta-E= -0.013195957919 Rises=F Damp=F DIIS: error= 2.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96882779159 IErMin= 2 ErrMin= 2.93D-04 ErrMax= 2.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-04 BMatP= 7.10D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: -0.489D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.487D-01 0.105D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.53D-05 MaxDP=5.98D-03 DE=-1.32D-02 OVMax= 5.37D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.33D-05 CP: 1.00D+00 1.07D+00 E= -2856.96873679955 Delta-E= 0.000090992042 Rises=F Damp=F DIIS: error= 5.83D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96882779159 IErMin= 2 ErrMin= 2.93D-04 ErrMax= 5.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-04 BMatP= 1.72D-04 IDIUse=3 WtCom= 2.93D-01 WtEn= 7.07D-01 Coeff-Com: -0.493D-01 0.674D+00 0.375D+00 Coeff-En: 0.000D+00 0.605D+00 0.395D+00 Coeff: -0.144D-01 0.625D+00 0.389D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=4.40D-03 DE= 9.10D-05 OVMax= 4.89D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.17D-05 CP: 1.00D+00 1.08D+00 3.83D-01 E= -2856.96902492024 Delta-E= -0.000288120695 Rises=F Damp=F DIIS: error= 2.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96902492024 IErMin= 4 ErrMin= 2.34D-04 ErrMax= 2.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-05 BMatP= 1.72D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03 Coeff-Com: -0.187D-01 0.208D+00 0.245D+00 0.566D+00 Coeff-En: 0.000D+00 0.000D+00 0.718D-01 0.928D+00 Coeff: -0.187D-01 0.207D+00 0.244D+00 0.567D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.58D-06 MaxDP=1.30D-03 DE=-2.88D-04 OVMax= 1.58D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.15D-06 CP: 1.00D+00 1.09D+00 4.90D-01 6.95D-01 E= -2856.96904815690 Delta-E= -0.000023236658 Rises=F Damp=F DIIS: error= 4.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96904815690 IErMin= 5 ErrMin= 4.19D-05 ErrMax= 4.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-06 BMatP= 3.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-02 0.595D-01 0.113D+00 0.351D+00 0.483D+00 Coeff: -0.642D-02 0.595D-01 0.113D+00 0.351D+00 0.483D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=2.18D-04 DE=-2.32D-05 OVMax= 2.89D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96923311877 Delta-E= -0.000184961867 Rises=F Damp=F DIIS: error= 7.61D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96923311877 IErMin= 1 ErrMin= 7.61D-05 ErrMax= 7.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-06 BMatP= 7.33D-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=2.08D-06 MaxDP=2.18D-04 DE=-1.85D-04 OVMax= 3.44D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -2856.96923940497 Delta-E= -0.000006286205 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96923940497 IErMin= 2 ErrMin= 1.56D-05 ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-07 BMatP= 7.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.847D-01 0.915D+00 Coeff: 0.847D-01 0.915D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=1.90D-04 DE=-6.29D-06 OVMax= 5.64D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.17D-06 CP: 1.00D+00 1.01D+00 E= -2856.96923840376 Delta-E= 0.000001001212 Rises=F Damp=F DIIS: error= 3.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96923940497 IErMin= 2 ErrMin= 1.56D-05 ErrMax= 3.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 5.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-02 0.650D+00 0.356D+00 Coeff: -0.648D-02 0.650D+00 0.356D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=1.51D-04 DE= 1.00D-06 OVMax= 4.02D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.23D-07 CP: 1.00D+00 1.01D+00 3.65D-01 E= -2856.96923982705 Delta-E= -0.000001423292 Rises=F Damp=F DIIS: error= 3.94D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96923982705 IErMin= 4 ErrMin= 3.94D-06 ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 5.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-02 0.377D+00 0.216D+00 0.413D+00 Coeff: -0.554D-02 0.377D+00 0.216D+00 0.413D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=2.34D-05 DE=-1.42D-06 OVMax= 2.99D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 1.01D+00 3.78D-01 6.35D-01 E= -2856.96923984278 Delta-E= -0.000000015725 Rises=F Damp=F DIIS: error= 8.15D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96923984278 IErMin= 5 ErrMin= 8.15D-07 ErrMax= 8.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 2.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-02 0.124D+00 0.726D-01 0.220D+00 0.585D+00 Coeff: -0.212D-02 0.124D+00 0.726D-01 0.220D+00 0.585D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.48D-08 MaxDP=6.91D-06 DE=-1.57D-08 OVMax= 7.06D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.96D-08 CP: 1.00D+00 1.01D+00 3.76D-01 6.55D-01 8.32D-01 E= -2856.96923984325 Delta-E= -0.000000000475 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96923984325 IErMin= 6 ErrMin= 2.66D-07 ErrMax= 2.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-03 0.192D-01 0.117D-01 0.678D-01 0.322D+00 0.580D+00 Coeff: -0.445D-03 0.192D-01 0.117D-01 0.678D-01 0.322D+00 0.580D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=2.11D-06 DE=-4.75D-10 OVMax= 4.08D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 1.00D+00 1.01D+00 3.75D-01 6.70D-01 8.65D-01 CP: 7.75D-01 E= -2856.96923984344 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96923984344 IErMin= 7 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-04-0.577D-02-0.295D-02 0.111D-01 0.122D+00 0.374D+00 Coeff-Com: 0.502D+00 Coeff: 0.166D-04-0.577D-02-0.295D-02 0.111D-01 0.122D+00 0.374D+00 Coeff: 0.502D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.44D-09 MaxDP=6.86D-07 DE=-1.86D-10 OVMax= 1.84D-06 SCF Done: E(RB3LYP) = -2856.96923984 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0086 KE= 2.832506876346D+03 PE=-2.239240335281D+04 EE= 8.852543354196D+03 Leave Link 502 at Thu Mar 27 14:13:36 2014, MaxMem= 1048576000 cpu: 1494.6 (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 Thu Mar 27 14:13:36 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 14:13:36 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 Thu Mar 27 14:14:33 2014, MaxMem= 1048576000 cpu: 451.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.07861962D-01 1.33477375D-01-1.78319841D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000303102 0.001271314 -0.001501555 2 6 -0.000750686 -0.000210003 -0.000268092 3 6 -0.000192377 0.000141547 -0.000020859 4 6 -0.000262539 -0.000366534 -0.000027140 5 6 -0.000009250 -0.000038513 0.000511102 6 1 -0.000028218 0.000015395 0.000042485 7 1 -0.000085003 0.000221024 -0.000004584 8 1 -0.000336379 0.000109239 0.000046294 9 1 0.000123299 -0.000168592 0.000014276 10 8 0.001310276 -0.000372377 0.000673697 11 8 0.000292189 -0.000183423 -0.000350824 12 8 0.000247913 -0.000128953 -0.000137408 13 1 -0.000087173 0.000254472 -0.000095662 14 8 0.000222927 0.000082550 -0.000012833 15 1 -0.000050486 -0.000044048 0.000030310 16 6 -0.001326295 -0.000876416 -0.000493457 17 8 -0.000056896 0.000290789 0.000137519 18 8 0.000978278 0.000137309 0.000521754 19 6 0.000805643 -0.000281233 0.000230322 20 1 -0.000132260 0.000036716 0.000230584 21 1 -0.000091866 0.000063034 0.000127317 22 1 -0.000109511 -0.000275683 0.000005192 23 6 -0.000952155 -0.000351691 0.000773552 24 6 0.000600877 -0.000340782 0.000150415 25 6 0.000056329 0.000008476 0.000004007 26 6 0.000077994 -0.000304493 -0.000302824 27 6 0.000383567 0.000296455 -0.000078635 28 1 0.000019471 -0.000067470 -0.000081692 29 1 -0.000034748 0.000057101 0.000055358 30 1 -0.000036956 0.000174954 0.000079592 31 1 -0.000042515 -0.000115652 -0.000020279 32 1 0.000071548 0.000105151 -0.000017227 33 8 -0.000174280 0.000307465 -0.000011612 34 8 -0.000168270 0.000476680 0.000059490 35 8 0.000125901 -0.000144131 0.000255768 36 1 -0.000180956 0.000107287 -0.000054714 37 8 -0.000184546 0.000592217 0.000317310 38 1 0.000100635 -0.000042562 -0.000348299 39 6 0.001859953 -0.000479543 -0.001215010 40 8 -0.000776493 0.000874022 -0.000533968 41 8 -0.000985601 -0.000128292 0.000508978 42 6 0.000444522 -0.000135761 0.000104491 43 6 -0.000401062 -0.000109130 0.000145562 44 6 0.000011428 -0.000002934 0.000273907 45 6 -0.000237220 -0.000254590 0.000067013 46 6 -0.000126728 0.000005185 0.000165693 47 1 -0.000078604 -0.000085688 -0.000000115 48 1 0.000150688 0.000028450 -0.000144445 49 1 -0.000198582 0.000077859 0.000023269 50 1 0.000062480 0.000056823 0.000065656 51 1 -0.000017570 0.000010952 0.000017078 52 8 0.000644096 0.000037328 -0.000194478 53 8 -0.000023033 -0.000254396 -0.000349949 54 8 0.000080052 0.000061653 -0.000029125 55 1 -0.000017116 0.000023320 0.000100966 56 8 0.000104706 -0.000184118 -0.000165647 57 1 0.000042797 0.000216364 -0.000070180 58 6 0.000302100 0.000095532 0.000519240 59 8 -0.000183717 0.000047055 -0.000261855 60 8 0.000203895 -0.000229549 -0.000140206 61 6 -0.000048370 -0.000002078 0.000060684 62 1 0.000021435 -0.000015786 -0.000002425 63 1 0.000008136 0.000002003 -0.000033070 64 1 -0.000005198 0.000010593 -0.000026098 65 6 0.000058498 -0.000092555 0.000124076 66 6 0.000169590 0.000178015 0.000207822 67 6 0.000045263 -0.000079441 0.000045968 68 6 -0.000058340 0.000230693 -0.000043610 69 6 0.000066936 0.000064050 0.000092046 70 1 0.000055844 -0.000024262 0.000034397 71 1 -0.000067373 0.000041976 -0.000069069 72 1 0.000038623 0.000015313 0.000038463 73 1 -0.000008267 0.000014150 -0.000037497 74 1 -0.000017712 0.000044082 -0.000052386 75 8 -0.000108084 -0.000010991 -0.000004746 76 8 -0.000107195 -0.000041446 -0.000065911 77 1 0.000047022 -0.000032633 0.000032452 78 8 -0.000048702 0.000036486 -0.000068053 79 1 0.000033140 -0.000084606 0.000014921 80 8 -0.000262955 0.000186937 -0.000244267 81 1 -0.000062209 -0.000010335 0.000085417 82 6 -0.000585127 -0.000063531 -0.000414995 83 8 0.000245673 0.000142215 0.000157173 84 8 0.000201371 -0.000023118 0.000115209 85 1 -0.000264558 -0.000513305 0.000720508 86 6 -0.000041771 -0.000102660 0.000011191 87 1 -0.000022429 -0.000006771 -0.000019473 88 1 0.000027557 0.000013322 -0.000010194 89 1 0.000007833 0.000016524 0.000025945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859953 RMS 0.000331473 Leave Link 716 at Thu Mar 27 14:14:33 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002093814 RMS 0.000314430 Search for a local minimum. Step number 36 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31443D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 33 34 35 36 DE= -2.04D-04 DEPred=-3.68D-04 R= 5.56D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 7.5821D-01 6.5064D-01 Trust test= 5.56D-01 RLast= 2.17D-01 DXMaxT set to 6.51D-01 ITU= 1 -1 1 0 -1 1 -1 1 1 1 1 1 1 0 1 0 0 0 -1 0 ITU= -1 1 1 0 1 0 0 1 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00169 0.00243 0.00263 0.00342 0.00383 Eigenvalues --- 0.00526 0.00573 0.00589 0.00602 0.00684 Eigenvalues --- 0.00709 0.00827 0.00937 0.01041 0.01132 Eigenvalues --- 0.01264 0.01281 0.01301 0.01363 0.01387 Eigenvalues --- 0.01437 0.01450 0.01480 0.01531 0.01580 Eigenvalues --- 0.01617 0.01640 0.01707 0.01814 0.01878 Eigenvalues --- 0.01994 0.02145 0.02198 0.02384 0.02510 Eigenvalues --- 0.02703 0.02849 0.02927 0.02983 0.03207 Eigenvalues --- 0.03230 0.03367 0.03402 0.03582 0.03738 Eigenvalues --- 0.03868 0.03982 0.04015 0.04122 0.04312 Eigenvalues --- 0.04422 0.04529 0.04568 0.04610 0.04733 Eigenvalues --- 0.04826 0.04887 0.04954 0.04994 0.05079 Eigenvalues --- 0.05142 0.05203 0.05240 0.05298 0.05333 Eigenvalues --- 0.05429 0.05471 0.05489 0.05712 0.05758 Eigenvalues --- 0.05920 0.05984 0.06028 0.06118 0.06345 Eigenvalues --- 0.06483 0.06568 0.06735 0.06851 0.06892 Eigenvalues --- 0.06908 0.06959 0.06998 0.07097 0.07174 Eigenvalues --- 0.07412 0.07544 0.07601 0.07648 0.07887 Eigenvalues --- 0.08006 0.08698 0.08837 0.09433 0.09503 Eigenvalues --- 0.09641 0.09774 0.10102 0.10234 0.10264 Eigenvalues --- 0.10597 0.10670 0.10677 0.10724 0.10978 Eigenvalues --- 0.11546 0.12067 0.12492 0.12531 0.13138 Eigenvalues --- 0.14425 0.15419 0.15712 0.15867 0.15928 Eigenvalues --- 0.15936 0.15955 0.15991 0.15997 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16013 Eigenvalues --- 0.16029 0.16037 0.16070 0.16095 0.16178 Eigenvalues --- 0.16299 0.16546 0.16651 0.17119 0.17323 Eigenvalues --- 0.17383 0.18208 0.18401 0.18834 0.19033 Eigenvalues --- 0.19313 0.19569 0.20014 0.20190 0.20350 Eigenvalues --- 0.20525 0.20833 0.20895 0.21468 0.22035 Eigenvalues --- 0.22715 0.23621 0.23954 0.24196 0.24530 Eigenvalues --- 0.24787 0.24948 0.25007 0.25040 0.25096 Eigenvalues --- 0.25216 0.25628 0.25761 0.26106 0.26426 Eigenvalues --- 0.26844 0.27089 0.27175 0.27454 0.27649 Eigenvalues --- 0.27894 0.27957 0.28027 0.28252 0.28363 Eigenvalues --- 0.28499 0.29254 0.30071 0.30408 0.30435 Eigenvalues --- 0.30454 0.30570 0.30590 0.30624 0.30646 Eigenvalues --- 0.30738 0.30762 0.30798 0.30827 0.30875 Eigenvalues --- 0.30942 0.31013 0.31053 0.31102 0.31167 Eigenvalues --- 0.31268 0.31417 0.31553 0.31685 0.31769 Eigenvalues --- 0.31828 0.31889 0.31897 0.31923 0.31930 Eigenvalues --- 0.31954 0.32173 0.32450 0.33244 0.33577 Eigenvalues --- 0.35263 0.36543 0.37064 0.37517 0.38399 Eigenvalues --- 0.39000 0.39451 0.40098 0.40758 0.40835 Eigenvalues --- 0.40903 0.41136 0.41160 0.41457 0.41947 Eigenvalues --- 0.42286 0.42703 0.42937 0.42954 0.43102 Eigenvalues --- 0.43692 0.43785 0.43807 0.44006 0.44142 Eigenvalues --- 0.44484 0.46676 0.47177 0.48117 0.51145 Eigenvalues --- 0.51518 0.52146 0.52993 0.53121 0.53471 Eigenvalues --- 0.53631 0.53798 0.53867 0.53924 0.54065 Eigenvalues --- 0.54101 0.54121 0.54471 0.55427 0.59516 Eigenvalues --- 0.63152 0.80260 0.88006 0.90013 0.90291 Eigenvalues --- 0.90841 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 RFO step: Lambda=-9.97599569D-05. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 3.66D-04 SmlDif= 1.00D-05 RMS Error= 0.8339088842D-03 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.47303 0.29333 0.33076 -0.09712 Iteration 1 RMS(Cart)= 0.04176042 RMS(Int)= 0.00034548 Iteration 2 RMS(Cart)= 0.00095045 RMS(Int)= 0.00000957 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000957 ITry= 1 IFail=0 DXMaxC= 2.74D-01 DCOld= 1.00D+10 DXMaxT= 6.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53166 -0.00025 -0.00098 0.00009 -0.00088 2.53078 R2 2.59516 -0.00011 -0.00033 0.00250 0.00216 2.59732 R3 2.83501 0.00070 0.00247 -0.00308 -0.00061 2.83441 R4 2.88761 0.00030 0.00076 -0.00009 0.00066 2.88827 R5 2.06560 0.00000 -0.00012 -0.00025 -0.00037 2.06524 R6 2.69173 0.00021 0.00214 -0.00255 -0.00042 2.69132 R7 2.67117 -0.00018 -0.00092 0.00118 0.00026 2.67143 R8 2.89740 0.00005 0.00047 -0.00017 0.00031 2.89770 R9 2.07043 -0.00001 0.00003 -0.00016 -0.00013 2.07030 R10 2.67681 -0.00008 0.00063 -0.00084 -0.00022 2.67659 R11 2.83490 0.00013 0.00063 -0.00061 0.00003 2.83493 R12 2.08710 0.00002 -0.00006 0.00028 0.00022 2.08732 R13 2.68295 0.00008 0.00033 -0.00036 -0.00003 2.68292 R14 2.04870 -0.00017 0.00008 -0.00018 -0.00010 2.04860 R15 2.71872 -0.00001 0.00086 -0.00098 -0.00012 2.71860 R16 1.83795 -0.00005 -0.00010 0.00013 0.00002 1.83797 R17 1.83830 0.00001 0.00002 -0.00012 -0.00010 1.83820 R18 2.53534 -0.00008 -0.00023 -0.00139 -0.00162 2.53372 R19 2.29925 -0.00027 -0.00015 0.00011 -0.00004 2.29922 R20 2.71808 -0.00026 0.00143 -0.00312 -0.00169 2.71639 R21 2.06207 0.00019 0.00078 -0.00040 0.00038 2.06245 R22 2.06282 -0.00012 -0.00039 0.00017 -0.00021 2.06261 R23 2.06625 -0.00007 -0.00065 0.00101 0.00036 2.06660 R24 2.90376 0.00058 0.00033 0.00082 0.00116 2.90491 R25 2.07599 -0.00002 0.00035 -0.00035 0.00000 2.07599 R26 2.71005 -0.00071 -0.00051 0.00026 -0.00025 2.70980 R27 2.90956 -0.00048 0.00064 -0.00179 -0.00115 2.90841 R28 2.88966 -0.00011 -0.00070 0.00007 -0.00063 2.88903 R29 2.06715 0.00012 0.00074 -0.00095 -0.00022 2.06694 R30 2.71202 -0.00032 -0.00137 0.00180 0.00044 2.71245 R31 2.65501 -0.00019 0.00055 -0.00082 -0.00027 2.65475 R32 2.94612 -0.00006 -0.00105 0.00104 -0.00001 2.94610 R33 2.06387 -0.00007 0.00014 -0.00030 -0.00016 2.06372 R34 2.68791 0.00015 0.00000 -0.00016 -0.00016 2.68775 R35 2.95466 -0.00021 0.00069 0.00082 0.00151 2.95618 R36 2.08197 -0.00009 0.00028 -0.00090 -0.00062 2.08135 R37 2.64938 -0.00009 0.00050 -0.00087 -0.00037 2.64901 R38 2.06602 -0.00002 -0.00001 -0.00001 -0.00001 2.06601 R39 2.71779 -0.00022 0.00055 -0.00034 0.00021 2.71801 R40 1.83574 0.00003 -0.00010 0.00022 0.00012 1.83585 R41 1.85100 -0.00002 0.00012 -0.00111 -0.00098 1.85002 R42 2.51842 0.00083 -0.00054 0.00169 0.00115 2.51957 R43 2.28750 -0.00041 0.00037 -0.00062 -0.00025 2.28725 R44 1.86405 -0.00008 -0.00001 0.00004 0.00003 1.86408 R45 2.92411 -0.00069 0.00042 -0.00175 -0.00134 2.92277 R46 2.07554 0.00006 0.00022 -0.00030 -0.00008 2.07546 R47 2.69529 0.00021 0.00042 -0.00004 0.00038 2.69567 R48 2.88168 0.00007 0.00023 -0.00056 -0.00033 2.88135 R49 2.92115 0.00030 -0.00009 0.00070 0.00061 2.92177 R50 2.06552 -0.00002 0.00013 -0.00048 -0.00035 2.06517 R51 2.68810 0.00053 0.00040 0.00048 0.00089 2.68898 R52 2.65852 0.00029 0.00019 0.00007 0.00027 2.65878 R53 2.88677 -0.00006 -0.00005 0.00004 -0.00001 2.88676 R54 2.07798 0.00000 0.00025 -0.00022 0.00004 2.07801 R55 2.67986 0.00005 -0.00018 0.00019 0.00001 2.67987 R56 2.94492 0.00000 -0.00014 0.00135 0.00120 2.94612 R57 2.07085 -0.00011 0.00006 -0.00027 -0.00021 2.07064 R58 2.67782 0.00027 0.00026 0.00042 0.00068 2.67850 R59 2.05511 0.00006 0.00014 -0.00013 0.00001 2.05512 R60 2.71871 0.00048 0.00017 0.00018 0.00035 2.71906 R61 1.84091 0.00002 -0.00005 0.00004 0.00000 1.84090 R62 1.83770 0.00014 0.00018 0.00012 0.00030 1.83800 R63 2.52486 0.00026 0.00056 -0.00038 0.00018 2.52504 R64 2.29586 -0.00001 -0.00010 0.00008 -0.00002 2.29585 R65 2.72713 -0.00001 -0.00009 0.00038 0.00028 2.72741 R66 2.05842 -0.00002 0.00018 -0.00031 -0.00013 2.05829 R67 2.06401 -0.00003 0.00008 -0.00024 -0.00016 2.06385 R68 2.06426 0.00000 0.00013 -0.00023 -0.00010 2.06416 R69 2.94320 0.00013 0.00048 -0.00019 0.00029 2.94349 R70 2.06814 -0.00006 0.00005 -0.00039 -0.00034 2.06780 R71 2.66534 0.00006 0.00004 0.00040 0.00044 2.66578 R72 2.90046 -0.00004 -0.00034 -0.00002 -0.00036 2.90010 R73 2.93720 -0.00001 -0.00039 0.00061 0.00022 2.93742 R74 2.06470 -0.00007 0.00013 -0.00050 -0.00037 2.06432 R75 2.73463 0.00006 0.00007 0.00129 0.00136 2.73599 R76 2.60089 -0.00003 0.00018 -0.00023 -0.00006 2.60083 R77 2.90333 0.00006 -0.00015 -0.00077 -0.00093 2.90240 R78 2.07757 -0.00010 0.00002 -0.00004 -0.00003 2.07754 R79 2.69223 -0.00004 -0.00007 0.00018 0.00011 2.69235 R80 2.89249 0.00038 0.00065 -0.00085 -0.00021 2.89228 R81 2.07178 -0.00004 0.00006 -0.00024 -0.00017 2.07161 R82 2.67359 -0.00013 -0.00006 -0.00039 -0.00044 2.67315 R83 2.07243 0.00003 0.00031 -0.00036 -0.00005 2.07238 R84 1.84233 -0.00005 -0.00017 0.00005 -0.00012 1.84221 R85 1.83623 -0.00003 -0.00003 0.00007 0.00004 1.83627 R86 1.84978 -0.00001 0.00005 -0.00005 0.00000 1.84978 R87 2.54857 -0.00018 -0.00030 -0.00011 -0.00041 2.54816 R88 2.28724 0.00013 0.00025 -0.00001 0.00023 2.28747 R89 2.72124 0.00007 0.00008 0.00025 0.00033 2.72157 R90 2.06658 -0.00003 0.00004 -0.00014 -0.00010 2.06648 R91 2.06477 -0.00003 0.00011 -0.00028 -0.00017 2.06460 R92 2.05975 -0.00003 0.00010 -0.00028 -0.00017 2.05957 A1 2.17651 0.00004 0.00166 -0.00183 -0.00020 2.17631 A2 2.17408 0.00208 0.00603 -0.00225 0.00378 2.17786 A3 1.92399 -0.00209 -0.00735 0.00500 -0.00235 1.92164 A4 1.95207 0.00031 0.00185 0.00016 0.00202 1.95410 A5 1.94989 -0.00016 -0.00033 -0.00253 -0.00288 1.94700 A6 1.86891 -0.00015 0.00180 -0.00420 -0.00239 1.86652 A7 1.83310 -0.00033 -0.00263 0.00159 -0.00103 1.83207 A8 1.92377 -0.00005 -0.00039 0.00265 0.00227 1.92603 A9 1.93735 0.00039 -0.00039 0.00261 0.00222 1.93957 A10 1.92839 -0.00018 0.00071 -0.00147 -0.00079 1.92760 A11 1.88260 -0.00007 0.00112 -0.00150 -0.00038 1.88222 A12 1.96565 0.00044 -0.00103 0.00345 0.00244 1.96808 A13 1.87819 0.00009 -0.00058 0.00097 0.00040 1.87859 A14 1.94646 -0.00016 0.00065 -0.00176 -0.00111 1.94536 A15 1.85792 -0.00012 -0.00090 0.00029 -0.00062 1.85731 A16 1.91219 0.00007 0.00060 0.00139 0.00198 1.91416 A17 1.89011 -0.00009 -0.00022 0.00002 -0.00020 1.88991 A18 1.93445 -0.00001 -0.00045 -0.00027 -0.00071 1.93374 A19 1.89372 0.00022 0.00055 -0.00124 -0.00068 1.89304 A20 1.91084 -0.00019 -0.00039 -0.00004 -0.00043 1.91042 A21 1.92197 0.00001 -0.00007 0.00012 0.00005 1.92202 A22 2.11430 0.00000 -0.00189 0.00272 0.00081 2.11511 A23 2.10423 0.00025 0.00175 -0.00228 -0.00052 2.10371 A24 2.06207 -0.00025 -0.00014 -0.00016 -0.00030 2.06177 A25 2.05495 0.00004 0.00116 -0.00481 -0.00370 2.05125 A26 2.01929 0.00016 -0.00013 0.00372 0.00358 2.02287 A27 1.88278 0.00044 -0.00177 0.00309 0.00132 1.88410 A28 1.84381 -0.00013 0.00024 -0.00048 -0.00024 1.84357 A29 2.10648 0.00073 0.00186 -0.00520 -0.00343 2.10305 A30 2.09656 0.00014 -0.00144 0.00438 0.00285 2.09941 A31 2.07893 -0.00080 -0.00005 0.00172 0.00157 2.08050 A32 2.15836 0.00040 -0.00319 0.00266 -0.00053 2.15783 A33 1.95327 -0.00022 -0.00192 -0.00147 -0.00339 1.94988 A34 1.84066 0.00010 -0.00295 0.00532 0.00238 1.84304 A35 1.92487 -0.00036 0.00280 -0.00463 -0.00183 1.92304 A36 1.92295 0.00006 -0.00062 0.00206 0.00146 1.92441 A37 1.91347 0.00026 0.00116 -0.00044 0.00071 1.91419 A38 1.90719 0.00015 0.00145 -0.00066 0.00079 1.90798 A39 1.89589 -0.00021 0.00001 -0.00082 -0.00081 1.89508 A40 1.98481 0.00000 -0.00119 0.00075 -0.00044 1.98437 A41 1.91180 0.00076 0.00352 -0.00097 0.00255 1.91435 A42 1.88806 0.00045 -0.00035 0.00168 0.00133 1.88938 A43 1.87308 0.00006 -0.00142 0.00125 -0.00017 1.87290 A44 1.90684 -0.00105 -0.00066 -0.00179 -0.00245 1.90440 A45 1.91264 -0.00015 0.00007 0.00065 0.00072 1.91336 A46 1.87142 0.00011 0.00014 -0.00268 -0.00256 1.86887 A47 2.03120 0.00119 -0.00022 0.00351 0.00330 2.03449 A48 1.93136 0.00025 0.00132 -0.00217 -0.00085 1.93051 A49 1.82022 -0.00032 -0.00020 0.00017 -0.00004 1.82018 A50 1.89690 -0.00110 -0.00102 0.00039 -0.00062 1.89628 A51 1.90543 -0.00024 -0.00070 -0.00220 -0.00292 1.90251 A52 1.92986 0.00008 -0.00068 0.00208 0.00141 1.93127 A53 1.93892 0.00003 0.00075 -0.00133 -0.00058 1.93834 A54 1.87127 0.00001 -0.00013 0.00050 0.00038 1.87165 A55 1.96117 0.00012 0.00116 -0.00081 0.00035 1.96152 A56 1.85571 0.00000 -0.00045 0.00202 0.00157 1.85728 A57 1.96180 -0.00003 -0.00108 0.00016 -0.00093 1.96087 A58 1.84605 -0.00002 0.00075 0.00059 0.00134 1.84739 A59 1.86665 -0.00004 -0.00159 0.00057 -0.00101 1.86564 A60 1.86283 0.00002 0.00087 -0.00072 0.00016 1.86298 A61 1.97064 -0.00017 0.00042 -0.00101 -0.00059 1.97005 A62 1.95321 0.00025 0.00067 0.00052 0.00119 1.95440 A63 1.88612 0.00091 0.00238 0.00102 0.00341 1.88953 A64 1.94351 -0.00089 -0.00403 0.00156 -0.00247 1.94104 A65 1.89971 0.00006 0.00175 -0.00119 0.00057 1.90028 A66 1.93655 -0.00019 -0.00055 -0.00056 -0.00111 1.93544 A67 1.88167 -0.00015 0.00144 -0.00249 -0.00104 1.88063 A68 1.91476 0.00030 -0.00075 0.00149 0.00074 1.91549 A69 2.03498 -0.00014 -0.00079 -0.00103 -0.00184 2.03314 A70 2.10681 -0.00042 0.00017 0.00045 0.00062 2.10742 A71 1.87900 0.00002 0.00128 -0.00214 -0.00086 1.87815 A72 1.94653 0.00068 0.00042 0.00095 0.00137 1.94790 A73 2.02619 -0.00088 0.00049 -0.00095 -0.00046 2.02573 A74 2.10475 0.00064 0.00007 0.00094 0.00101 2.10576 A75 2.15117 0.00028 -0.00017 0.00018 0.00002 2.15118 A76 1.93727 -0.00082 0.00039 -0.00145 -0.00106 1.93621 A77 1.86564 0.00000 0.00093 -0.00025 0.00067 1.86631 A78 1.93845 0.00022 -0.00023 -0.00209 -0.00235 1.93610 A79 1.97992 -0.00052 -0.00022 0.00031 0.00011 1.98003 A80 1.91318 -0.00011 -0.00010 0.00019 0.00010 1.91328 A81 1.85201 0.00022 0.00010 0.00083 0.00092 1.85293 A82 1.91139 0.00020 -0.00042 0.00112 0.00071 1.91210 A83 1.93541 0.00003 0.00031 0.00037 0.00069 1.93610 A84 1.97207 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1.55010 D191 -0.68661 0.00012 0.00152 -0.00110 0.00042 -0.68619 D192 -2.74648 0.00012 0.00222 -0.00190 0.00033 -2.74615 D193 1.48534 0.00015 0.00161 -0.00293 -0.00132 1.48402 D194 -1.40912 0.00014 0.00028 0.00079 0.00106 -1.40805 D195 1.70472 -0.00004 -0.00307 0.00395 0.00088 1.70560 D196 0.63588 0.00010 -0.00044 0.00145 0.00101 0.63688 D197 -2.53347 -0.00008 -0.00379 0.00461 0.00082 -2.53265 D198 2.66402 0.00006 -0.00045 0.00280 0.00235 2.66637 D199 -0.50532 -0.00012 -0.00380 0.00596 0.00217 -0.50316 D200 1.70798 -0.00002 0.00041 0.00251 0.00292 1.71090 D201 -0.39394 -0.00004 0.00019 0.00292 0.00312 -0.39082 D202 -2.47186 -0.00006 -0.00001 0.00255 0.00254 -2.46932 D203 -0.37121 -0.00002 0.00014 0.00349 0.00363 -0.36758 D204 -2.47313 -0.00005 -0.00007 0.00390 0.00383 -2.46930 D205 1.73213 -0.00007 -0.00028 0.00353 0.00325 1.73538 D206 -2.46919 0.00004 0.00079 0.00333 0.00412 -2.46507 D207 1.71208 0.00002 0.00058 0.00374 0.00432 1.71639 D208 -0.36585 -0.00001 0.00037 0.00337 0.00374 -0.36211 D209 1.12886 -0.00001 -0.00130 -0.00046 -0.00177 1.12710 D210 -0.97851 0.00001 -0.00144 0.00019 -0.00125 -0.97976 D211 -3.01713 0.00003 -0.00135 -0.00012 -0.00147 -3.01860 D212 0.59788 -0.00010 -0.00046 -0.00570 -0.00617 0.59171 D213 2.73264 -0.00002 -0.00024 -0.00535 -0.00559 2.72705 D214 -1.50922 0.00003 -0.00038 -0.00585 -0.00623 -1.51545 D215 -0.68971 0.00002 0.00031 -0.00434 -0.00403 -0.69374 D216 1.31737 0.00000 -0.00051 -0.00359 -0.00411 1.31326 D217 -2.96433 -0.00012 -0.00094 -0.00209 -0.00304 -2.96737 D218 1.40527 0.00006 0.00079 -0.00473 -0.00394 1.40133 D219 -2.87084 0.00005 -0.00004 -0.00398 -0.00402 -2.87486 D220 -0.86935 -0.00008 -0.00047 -0.00248 -0.00295 -0.87230 D221 -2.78044 0.00001 0.00058 -0.00492 -0.00433 -2.78477 D222 -0.77337 0.00000 -0.00024 -0.00417 -0.00441 -0.77778 D223 1.22812 -0.00012 -0.00067 -0.00267 -0.00334 1.22478 D224 -2.82332 -0.00003 -0.00734 0.01123 0.00389 -2.81944 D225 -0.70199 0.00004 -0.00737 0.01088 0.00350 -0.69848 D226 1.39248 -0.00005 -0.00770 0.01075 0.00305 1.39553 D227 -0.94780 0.00026 -0.00084 0.00434 0.00350 -0.94430 D228 1.11048 0.00002 -0.00052 0.00349 0.00296 1.11345 D229 -3.07618 -0.00007 -0.00189 0.00565 0.00377 -3.07241 D230 -2.95825 0.00023 -0.00025 0.00405 0.00381 -2.95444 D231 -0.89996 -0.00001 0.00007 0.00320 0.00327 -0.89669 D232 1.19656 -0.00009 -0.00129 0.00536 0.00407 1.20063 D233 1.28811 0.00031 0.00014 0.00349 0.00363 1.29173 D234 -2.93679 0.00007 0.00045 0.00263 0.00309 -2.93371 D235 -0.84027 -0.00001 -0.00091 0.00480 0.00389 -0.83638 D236 1.16552 0.00002 -0.00316 0.00765 0.00449 1.17001 D237 -1.05719 -0.00008 -0.00456 0.00970 0.00514 -1.05206 D238 -3.10302 -0.00003 -0.00379 0.00891 0.00512 -3.09790 D239 3.09046 -0.00005 -0.00136 -0.00001 -0.00137 3.08909 D240 -0.02392 0.00013 0.00191 -0.00310 -0.00118 -0.02510 D241 -1.05582 -0.00001 -0.00006 -0.00213 -0.00219 -1.05801 D242 1.04987 -0.00001 -0.00015 -0.00233 -0.00248 1.04739 D243 3.13914 -0.00001 -0.00012 -0.00205 -0.00217 3.13697 Item Value Threshold Converged? Maximum Force 0.002094 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.274227 0.001800 NO RMS Displacement 0.041848 0.001200 NO Predicted change in Energy=-1.735630D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 14:14:34 2014, MaxMem= 1048576000 cpu: 3.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.870925 -0.443561 -0.248846 2 6 0 5.427432 0.598877 1.350045 3 6 0 5.607593 1.887889 0.548782 4 6 0 5.639936 1.584335 -0.953921 5 6 0 6.560347 0.429069 -1.216108 6 1 0 6.576927 2.319726 0.821097 7 1 0 4.621282 1.299164 -1.271851 8 1 0 6.912018 0.275624 -2.230011 9 1 0 5.504154 0.772540 2.426303 10 8 0 6.450610 -0.347199 1.056200 11 8 0 4.150787 0.086423 1.024462 12 8 0 4.631988 2.866780 0.858833 13 1 0 3.777896 2.414578 0.968439 14 8 0 6.081520 2.716804 -1.687528 15 1 0 5.516892 3.453693 -1.397018 16 6 0 7.575413 -1.749388 -0.468445 17 8 0 8.710492 -1.798833 -1.180386 18 8 0 7.109502 -2.780710 -0.021632 19 6 0 9.499419 -0.641183 -1.502424 20 1 0 9.399880 0.138735 -0.745470 21 1 0 10.531555 -0.993122 -1.549054 22 1 0 9.207582 -0.245565 -2.479296 23 6 0 2.423430 -0.588504 2.566973 24 6 0 1.449496 -0.840857 0.344254 25 6 0 1.994230 -2.268959 0.312023 26 6 0 3.422833 -2.281637 0.936081 27 6 0 3.696290 -1.021472 1.821727 28 1 0 2.212604 -1.323389 3.355859 29 1 0 2.087451 -2.622531 -0.717014 30 1 0 3.449692 -3.153717 1.608274 31 1 0 4.458044 -1.254439 2.570546 32 1 0 2.163648 -0.164348 -0.133940 33 8 0 1.267456 -0.490177 1.724170 34 8 0 0.244023 -0.612597 -0.340059 35 8 0 1.108797 -3.168597 0.967456 36 1 0 0.869138 -2.774473 1.822456 37 8 0 4.329813 -2.409084 -0.125137 38 1 0 5.236710 -2.590963 0.195609 39 6 0 2.661716 0.767051 3.255741 40 8 0 1.844653 1.757881 2.897479 41 8 0 3.567881 0.906887 4.045858 42 6 0 -1.978191 0.248194 0.160778 43 6 0 -3.574328 -0.823394 -1.263874 44 6 0 -3.135582 -2.108042 -0.523800 45 6 0 -1.610063 -2.185314 -0.503744 46 6 0 -1.017569 -0.960170 0.256857 47 1 0 -2.704168 0.145480 0.978483 48 1 0 -3.528138 -2.964696 -1.090586 49 1 0 -1.289332 -3.096532 0.013418 50 1 0 -0.882483 -1.200759 1.308798 51 1 0 -3.605972 -0.986588 -2.343996 52 8 0 -2.663628 0.256072 -1.090213 53 8 0 -4.850980 -0.500316 -0.768558 54 8 0 -3.584648 -2.138331 0.821005 55 1 0 -4.533324 -1.916986 0.816868 56 8 0 -1.195334 -2.209588 -1.858893 57 1 0 -0.334018 -1.758460 -1.883791 58 6 0 -1.287323 1.590824 0.372645 59 8 0 -1.701567 2.525584 -0.487610 60 8 0 -0.500954 1.806401 1.273288 61 6 0 -1.143723 3.844099 -0.304864 62 1 0 -1.619445 4.461873 -1.065390 63 1 0 -1.367828 4.213953 0.698012 64 1 0 -0.061169 3.817814 -0.448107 65 6 0 -7.197840 -0.036515 -1.108651 66 6 0 -6.710563 1.503648 0.687385 67 6 0 -5.582006 2.227375 -0.099246 68 6 0 -5.521049 1.743252 -1.555560 69 6 0 -5.751085 0.231474 -1.619805 70 1 0 -7.867377 -0.032908 -1.974126 71 1 0 -4.621070 2.021189 0.393442 72 1 0 -6.367735 2.206320 -2.075606 73 1 0 -5.638996 -0.130798 -2.648810 74 1 0 -6.306102 0.672094 1.268979 75 8 0 -7.679796 0.971166 -0.247089 76 8 0 -7.363754 2.350262 1.553866 77 1 0 -7.377661 3.227187 1.128244 78 8 0 -5.842473 3.627845 -0.072894 79 1 0 -5.319724 4.017727 -0.793278 80 8 0 -4.365961 2.218717 -2.219421 81 1 0 -3.582112 1.797322 -1.811772 82 6 0 -7.257199 -1.429941 -0.468309 83 8 0 -7.375323 -2.370878 -1.426923 84 8 0 -7.179636 -1.669561 0.715678 85 1 0 1.128639 1.427477 2.304856 86 6 0 -7.373887 -3.733665 -0.961123 87 1 0 -6.435986 -3.960894 -0.446805 88 1 0 -8.206472 -3.901461 -0.273894 89 1 0 -7.480813 -4.348262 -1.854809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1233340 0.0245561 0.0229521 Leave Link 202 at Thu Mar 27 14:14:34 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7854.6025519809 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 14:14:34 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= 841 RedAO= T EigKep= 1.00D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 752 752 752 752 752 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 14:14:36 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 14:14:36 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.000107 -0.000998 -0.004207 Rot= 1.000000 0.000315 -0.000340 0.000140 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= -2856.86329364358 Leave Link 401 at Thu Mar 27 14:14:42 2014, MaxMem= 1048576000 cpu: 44.2 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.96218714590 DIIS: error= 1.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96218714590 IErMin= 1 ErrMin= 1.68D-03 ErrMax= 1.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-03 BMatP= 3.58D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.403 Goal= None Shift= 0.000 GapD= 1.403 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.30D-04 MaxDP=1.75D-02 OVMax= 1.24D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.30D-04 CP: 1.00D+00 E= -2856.96904176896 Delta-E= -0.006854623061 Rises=F Damp=F DIIS: error= 2.81D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96904176896 IErMin= 2 ErrMin= 2.81D-04 ErrMax= 2.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 3.58D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03 Coeff-Com: -0.426D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.425D-01 0.104D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.99D-05 MaxDP=3.74D-03 DE=-6.85D-03 OVMax= 6.27D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.89D-05 CP: 1.00D+00 1.06D+00 E= -2856.96896777238 Delta-E= 0.000073996582 Rises=F Damp=F DIIS: error= 4.72D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96904176896 IErMin= 2 ErrMin= 2.81D-04 ErrMax= 4.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-04 BMatP= 1.09D-04 IDIUse=3 WtCom= 3.15D-01 WtEn= 6.85D-01 Coeff-Com: -0.506D-01 0.675D+00 0.376D+00 Coeff-En: 0.000D+00 0.625D+00 0.375D+00 Coeff: -0.160D-01 0.641D+00 0.375D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=2.65D-03 DE= 7.40D-05 OVMax= 4.83D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 8.55D-06 CP: 1.00D+00 1.08D+00 4.24D-01 E= -2856.96916638232 Delta-E= -0.000198609941 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96916638232 IErMin= 4 ErrMin= 1.83D-04 ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: -0.199D-01 0.216D+00 0.214D+00 0.590D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.199D-01 0.216D+00 0.214D+00 0.590D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.68D-06 MaxDP=9.60D-04 DE=-1.99D-04 OVMax= 1.07D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96930495243 Delta-E= -0.000138570105 Rises=F Damp=F DIIS: error= 8.77D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96930495243 IErMin= 1 ErrMin= 8.77D-05 ErrMax= 8.77D-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= 0.203 Goal= None Shift= 0.000 RMSDP=4.68D-06 MaxDP=9.60D-04 DE=-1.39D-04 OVMax= 7.98D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.45D-05 CP: 1.00D+00 E= -2856.96930548414 Delta-E= -0.000000531711 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96930548414 IErMin= 1 ErrMin= 8.77D-05 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 1.01D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: 0.514D+00 0.486D+00 Coeff-En: 0.478D+00 0.522D+00 Coeff: 0.514D+00 0.486D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.85D-06 MaxDP=8.87D-04 DE=-5.32D-07 OVMax= 9.36D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.79D-06 CP: 1.00D+00 9.71D-01 E= -2856.96931135876 Delta-E= -0.000005874617 Rises=F Damp=F DIIS: error= 7.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96931135876 IErMin= 3 ErrMin= 7.70D-05 ErrMax= 7.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-06 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-01 0.347D+00 0.626D+00 Coeff: 0.272D-01 0.347D+00 0.626D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=3.96D-04 DE=-5.87D-06 OVMax= 5.23D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 9.90D-01 6.62D-01 E= -2856.96931353850 Delta-E= -0.000002179740 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96931353850 IErMin= 4 ErrMin= 1.62D-05 ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-07 BMatP= 3.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-02 0.210D+00 0.420D+00 0.376D+00 Coeff: -0.590D-02 0.210D+00 0.420D+00 0.376D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.23D-07 MaxDP=8.45D-05 DE=-2.18D-06 OVMax= 1.39D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.64D-07 CP: 1.00D+00 9.90D-01 6.74D-01 4.22D-01 E= -2856.96931381899 Delta-E= -0.000000280490 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96931381899 IErMin= 5 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 3.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-02 0.981D-01 0.196D+00 0.183D+00 0.526D+00 Coeff: -0.323D-02 0.981D-01 0.196D+00 0.183D+00 0.526D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.10D-08 MaxDP=6.87D-06 DE=-2.80D-07 OVMax= 5.77D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.46D-08 CP: 1.00D+00 9.90D-01 6.73D-01 4.15D-01 8.52D-01 E= -2856.96931382017 Delta-E= -0.000000001177 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96931382017 IErMin= 6 ErrMin= 2.36D-07 ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-03 0.113D-01 0.225D-01 0.234D-01 0.231D+00 0.712D+00 Coeff: -0.523D-03 0.113D-01 0.225D-01 0.234D-01 0.231D+00 0.712D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=1.62D-06 DE=-1.18D-09 OVMax= 2.53D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 9.91D-01 6.73D-01 4.17D-01 9.01D-01 CP: 9.06D-01 E= -2856.96931382096 Delta-E= -0.000000000797 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96931382096 IErMin= 7 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-11 BMatP= 1.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-04-0.385D-02-0.768D-02-0.597D-02 0.782D-01 0.422D+00 Coeff-Com: 0.517D+00 Coeff: 0.328D-04-0.385D-02-0.768D-02-0.597D-02 0.782D-01 0.422D+00 Coeff: 0.517D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=9.16D-09 MaxDP=8.66D-07 DE=-7.97D-10 OVMax= 1.09D-06 SCF Done: E(RB3LYP) = -2856.96931382 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0086 KE= 2.832513117428D+03 PE=-2.240083760132D+04 EE= 8.856752618087D+03 Leave Link 502 at Thu Mar 27 14:17:44 2014, MaxMem= 1048576000 cpu: 1449.3 (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 Thu Mar 27 14:17:45 2014, MaxMem= 1048576000 cpu: 4.4 (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 Thu Mar 27 14:17:45 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 Thu Mar 27 14:18:42 2014, MaxMem= 1048576000 cpu: 453.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.28023870D-01 1.31907246D-01-1.77271630D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000897125 0.002164910 -0.001073420 2 6 -0.001211930 0.000181932 -0.000229333 3 6 -0.000078417 -0.000163179 -0.000107333 4 6 -0.000572779 -0.000580981 -0.000030022 5 6 0.000699244 -0.000331406 0.000682445 6 1 -0.000041123 0.000057320 0.000050492 7 1 0.000014102 0.000271166 0.000029978 8 1 0.000252492 0.000000040 -0.000281293 9 1 -0.000006352 -0.000155799 0.000131254 10 8 0.000872542 -0.000928998 0.000224902 11 8 0.000161015 0.000035760 -0.000071912 12 8 0.000022230 0.000084994 0.000123440 13 1 0.000137824 -0.000066330 -0.000070933 14 8 0.000226082 0.000156816 -0.000160457 15 1 -0.000024443 0.000021257 0.000024354 16 6 0.001184672 0.000031366 0.000899339 17 8 -0.000437484 -0.001804473 -0.000442616 18 8 0.000505757 -0.000015010 -0.000024888 19 6 -0.000556879 0.000828921 -0.000489130 20 1 0.000144268 0.000228917 0.000075823 21 1 -0.000304026 -0.000253997 0.000381584 22 1 0.000131812 0.000123705 0.000196476 23 6 -0.000127717 0.000076510 0.000163922 24 6 0.000517689 -0.000031608 0.000387000 25 6 -0.000076882 0.000029944 0.000176000 26 6 0.000233901 -0.000246224 -0.000416295 27 6 0.000412806 0.000094628 0.000289643 28 1 -0.000003537 -0.000081922 -0.000096577 29 1 0.000054372 -0.000007112 0.000022614 30 1 -0.000099753 0.000029644 0.000043475 31 1 0.000016476 -0.000125010 -0.000125229 32 1 0.000006880 0.000007997 -0.000155751 33 8 -0.000341791 -0.000068238 -0.000204950 34 8 -0.000316693 0.000377189 0.000021283 35 8 -0.000169034 -0.000160453 0.000103676 36 1 -0.000056965 0.000064525 -0.000079774 37 8 -0.001132321 0.000777264 -0.000136674 38 1 0.000568115 -0.000503293 0.000246781 39 6 0.000150033 0.000060870 -0.000108620 40 8 -0.000098781 0.000183502 -0.000173188 41 8 -0.000080206 0.000018432 0.000085901 42 6 0.000657871 -0.000013423 -0.000066287 43 6 -0.000524708 -0.000049068 0.000361372 44 6 -0.000043725 -0.000165988 0.000111709 45 6 -0.000092586 -0.000041619 -0.000181689 46 6 -0.000031990 0.000135594 0.000112584 47 1 -0.000020700 -0.000028693 0.000019966 48 1 0.000023728 0.000040285 -0.000056859 49 1 -0.000033030 -0.000065935 -0.000030291 50 1 0.000011797 0.000037705 0.000112285 51 1 -0.000008397 -0.000081120 -0.000073734 52 8 0.000396398 -0.000358586 -0.000231584 53 8 -0.000114690 -0.000464214 -0.000496505 54 8 0.000046243 0.000063335 -0.000075620 55 1 -0.000036665 0.000048339 0.000032009 56 8 0.000073521 -0.000142466 0.000119688 57 1 -0.000038541 0.000176377 -0.000035430 58 6 0.000052985 0.000170830 0.000301157 59 8 -0.000028842 0.000053233 -0.000160677 60 8 -0.000038302 -0.000167262 -0.000274581 61 6 -0.000014293 -0.000108139 0.000077248 62 1 -0.000011306 -0.000002691 -0.000036549 63 1 0.000000212 0.000022989 0.000000548 64 1 0.000036930 0.000020863 -0.000007899 65 6 0.000456194 -0.000019261 0.000291193 66 6 -0.000087911 0.000167015 -0.000018349 67 6 0.000219816 -0.000018286 0.000199109 68 6 -0.000189290 -0.000080620 -0.000130101 69 6 0.000131108 0.000408473 0.000134852 70 1 0.000000364 -0.000039742 -0.000051115 71 1 -0.000196530 0.000114271 -0.000096655 72 1 0.000054525 0.000083268 -0.000059914 73 1 -0.000048498 -0.000148531 -0.000006963 74 1 0.000000424 -0.000034454 0.000028609 75 8 0.000037689 -0.000147924 -0.000014012 76 8 0.000040909 -0.000079142 -0.000010568 77 1 0.000012643 0.000001985 -0.000054671 78 8 -0.000099324 0.000054419 -0.000015280 79 1 0.000022943 -0.000061603 0.000037309 80 8 -0.000012845 0.000225195 -0.000489545 81 1 -0.000114256 0.000271853 0.000596308 82 6 -0.000774548 0.000010151 -0.000076292 83 8 0.000268692 0.000024812 0.000101307 84 8 0.000238725 -0.000059505 0.000002830 85 1 0.000149677 -0.000112720 0.000245900 86 6 -0.000050939 0.000005150 0.000013526 87 1 0.000021976 -0.000013989 -0.000010309 88 1 -0.000020749 -0.000007988 0.000001018 89 1 -0.000000780 -0.000006750 -0.000021034 ------------------------------------------------------------------- Cartesian Forces: Max 0.002164910 RMS 0.000328485 Leave Link 716 at Thu Mar 27 14:18:42 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 0.001775243 RMS 0.000258552 Search for a local minimum. Step number 37 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25855D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 31 33 34 35 36 37 DE= -7.40D-05 DEPred=-1.74D-04 R= 4.26D-01 Trust test= 4.26D-01 RLast= 2.36D-01 DXMaxT set to 6.51D-01 ITU= 0 1 -1 1 0 -1 1 -1 1 1 1 1 1 1 0 1 0 0 0 -1 ITU= 0 -1 1 1 0 1 0 0 1 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00207 0.00238 0.00302 0.00344 0.00385 Eigenvalues --- 0.00546 0.00578 0.00587 0.00613 0.00692 Eigenvalues --- 0.00741 0.00822 0.00938 0.01062 0.01138 Eigenvalues --- 0.01268 0.01281 0.01302 0.01368 0.01394 Eigenvalues --- 0.01445 0.01476 0.01482 0.01533 0.01581 Eigenvalues --- 0.01618 0.01651 0.01708 0.01820 0.01878 Eigenvalues --- 0.02021 0.02147 0.02198 0.02454 0.02545 Eigenvalues --- 0.02712 0.02850 0.02975 0.03035 0.03199 Eigenvalues --- 0.03233 0.03414 0.03485 0.03590 0.03786 Eigenvalues --- 0.03919 0.03998 0.04103 0.04158 0.04318 Eigenvalues --- 0.04444 0.04543 0.04578 0.04646 0.04759 Eigenvalues --- 0.04861 0.04899 0.04959 0.05007 0.05106 Eigenvalues --- 0.05155 0.05238 0.05263 0.05308 0.05361 Eigenvalues --- 0.05455 0.05493 0.05564 0.05714 0.05864 Eigenvalues --- 0.05941 0.06029 0.06053 0.06180 0.06354 Eigenvalues --- 0.06516 0.06574 0.06774 0.06873 0.06886 Eigenvalues --- 0.06908 0.06954 0.07020 0.07119 0.07169 Eigenvalues --- 0.07496 0.07577 0.07616 0.07657 0.07920 Eigenvalues --- 0.08083 0.08750 0.08854 0.09447 0.09493 Eigenvalues --- 0.09645 0.09808 0.10236 0.10245 0.10265 Eigenvalues --- 0.10630 0.10670 0.10704 0.10723 0.11089 Eigenvalues --- 0.11624 0.12014 0.12485 0.12560 0.13142 Eigenvalues --- 0.14412 0.15596 0.15772 0.15870 0.15933 Eigenvalues --- 0.15955 0.15981 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16008 0.16012 0.16021 Eigenvalues --- 0.16040 0.16066 0.16082 0.16148 0.16287 Eigenvalues --- 0.16468 0.16529 0.16698 0.17207 0.17338 Eigenvalues --- 0.17663 0.18198 0.18384 0.18834 0.19247 Eigenvalues --- 0.19560 0.19686 0.20066 0.20174 0.20413 Eigenvalues --- 0.20556 0.20822 0.21028 0.21479 0.22349 Eigenvalues --- 0.22776 0.23697 0.24007 0.24313 0.24636 Eigenvalues --- 0.24876 0.24960 0.25019 0.25049 0.25104 Eigenvalues --- 0.25221 0.25629 0.25850 0.26109 0.26415 Eigenvalues --- 0.26837 0.27157 0.27367 0.27456 0.27667 Eigenvalues --- 0.27858 0.27985 0.28084 0.28250 0.28396 Eigenvalues --- 0.28734 0.29209 0.30218 0.30408 0.30438 Eigenvalues --- 0.30452 0.30573 0.30586 0.30622 0.30639 Eigenvalues --- 0.30734 0.30759 0.30776 0.30875 0.30906 Eigenvalues --- 0.30958 0.31017 0.31067 0.31157 0.31193 Eigenvalues --- 0.31274 0.31460 0.31564 0.31703 0.31769 Eigenvalues --- 0.31830 0.31902 0.31922 0.31930 0.31955 Eigenvalues --- 0.31980 0.32197 0.32655 0.33375 0.33768 Eigenvalues --- 0.35627 0.36631 0.37150 0.37538 0.38423 Eigenvalues --- 0.39104 0.39429 0.40100 0.40764 0.40776 Eigenvalues --- 0.40930 0.41140 0.41218 0.41498 0.42002 Eigenvalues --- 0.42214 0.42717 0.42935 0.42972 0.43099 Eigenvalues --- 0.43694 0.43747 0.43815 0.43990 0.44109 Eigenvalues --- 0.44504 0.46658 0.47189 0.48165 0.51314 Eigenvalues --- 0.51526 0.52148 0.53056 0.53123 0.53488 Eigenvalues --- 0.53647 0.53797 0.53868 0.53944 0.54095 Eigenvalues --- 0.54108 0.54223 0.55033 0.55541 0.60332 Eigenvalues --- 0.63049 0.80676 0.87992 0.89984 0.90303 Eigenvalues --- 0.90871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-5.96549912D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.66D-04 SmlDif= 1.00D-05 RMS Error= 0.5623276327D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.51510 0.25952 0.10247 0.09138 0.03153 Iteration 1 RMS(Cart)= 0.01925135 RMS(Int)= 0.00008145 Iteration 2 RMS(Cart)= 0.00018432 RMS(Int)= 0.00000576 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000576 ITry= 1 IFail=0 DXMaxC= 1.04D-01 DCOld= 1.00D+10 DXMaxT= 6.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53078 -0.00075 -0.00020 -0.00012 -0.00032 2.53045 R2 2.59732 0.00003 -0.00110 0.00074 -0.00036 2.59696 R3 2.83441 0.00098 0.00185 -0.00057 0.00127 2.83568 R4 2.88827 0.00005 -0.00012 0.00034 0.00023 2.88850 R5 2.06524 0.00010 0.00013 -0.00014 -0.00001 2.06523 R6 2.69132 0.00081 0.00147 -0.00081 0.00067 2.69198 R7 2.67143 -0.00003 -0.00052 -0.00057 -0.00109 2.67034 R8 2.89770 0.00021 0.00004 -0.00003 0.00001 2.89771 R9 2.07030 0.00000 0.00004 -0.00019 -0.00016 2.07015 R10 2.67659 -0.00009 0.00046 -0.00061 -0.00016 2.67643 R11 2.83493 0.00022 0.00023 -0.00009 0.00014 2.83507 R12 2.08732 -0.00009 -0.00017 -0.00001 -0.00018 2.08714 R13 2.68292 0.00027 0.00021 0.00009 0.00030 2.68322 R14 2.04860 0.00035 0.00014 0.00009 0.00023 2.04883 R15 2.71860 0.00007 0.00035 -0.00046 -0.00011 2.71849 R16 1.83797 -0.00010 -0.00008 0.00000 -0.00008 1.83789 R17 1.83820 0.00004 0.00006 0.00001 0.00006 1.83826 R18 2.53372 -0.00068 0.00047 -0.00037 0.00010 2.53382 R19 2.29922 -0.00019 -0.00008 -0.00003 -0.00011 2.29911 R20 2.71639 0.00039 0.00168 -0.00073 0.00095 2.71734 R21 2.06245 0.00020 0.00023 -0.00024 -0.00001 2.06244 R22 2.06261 -0.00022 -0.00015 -0.00018 -0.00033 2.06227 R23 2.06660 -0.00016 -0.00052 0.00008 -0.00044 2.06616 R24 2.90491 0.00024 -0.00052 0.00073 0.00021 2.90513 R25 2.07599 -0.00001 0.00020 -0.00035 -0.00015 2.07583 R26 2.70980 0.00009 -0.00007 -0.00023 -0.00030 2.70951 R27 2.90841 0.00017 0.00088 -0.00080 0.00008 2.90849 R28 2.88903 -0.00011 0.00015 0.00012 0.00027 2.88930 R29 2.06694 0.00008 0.00038 -0.00037 0.00001 2.06694 R30 2.71245 -0.00024 -0.00100 0.00061 -0.00039 2.71207 R31 2.65475 0.00018 0.00047 -0.00010 0.00037 2.65512 R32 2.94610 0.00003 -0.00027 0.00033 0.00007 2.94617 R33 2.06372 -0.00001 0.00009 -0.00028 -0.00019 2.06353 R34 2.68775 0.00021 0.00014 0.00024 0.00038 2.68813 R35 2.95618 0.00023 -0.00052 -0.00075 -0.00128 2.95490 R36 2.08135 0.00000 0.00035 -0.00040 -0.00005 2.08131 R37 2.64901 -0.00047 0.00032 -0.00085 -0.00053 2.64848 R38 2.06601 -0.00005 -0.00009 -0.00009 -0.00018 2.06583 R39 2.71801 -0.00013 0.00015 -0.00056 -0.00041 2.71760 R40 1.83585 -0.00003 -0.00012 0.00008 -0.00004 1.83581 R41 1.85002 0.00070 0.00067 0.00021 0.00087 1.85090 R42 2.51957 0.00000 -0.00099 0.00111 0.00012 2.51969 R43 2.28725 0.00000 0.00030 -0.00048 -0.00018 2.28707 R44 1.86408 -0.00022 -0.00009 -0.00003 -0.00011 1.86397 R45 2.92277 -0.00046 0.00079 -0.00111 -0.00032 2.92245 R46 2.07546 0.00003 0.00014 -0.00013 0.00002 2.07548 R47 2.69567 0.00017 -0.00005 0.00014 0.00009 2.69576 R48 2.88135 -0.00002 0.00027 -0.00028 0.00000 2.88134 R49 2.92177 0.00002 -0.00026 0.00048 0.00022 2.92198 R50 2.06517 0.00008 0.00025 -0.00020 0.00005 2.06521 R51 2.68898 0.00035 -0.00031 0.00033 0.00001 2.68900 R52 2.65878 0.00020 -0.00012 0.00007 -0.00005 2.65874 R53 2.88676 0.00006 -0.00010 0.00007 -0.00004 2.88672 R54 2.07801 -0.00001 0.00007 -0.00021 -0.00015 2.07787 R55 2.67987 -0.00005 -0.00007 0.00004 -0.00003 2.67983 R56 2.94612 0.00019 -0.00064 0.00055 -0.00008 2.94604 R57 2.07064 0.00003 0.00010 -0.00029 -0.00020 2.07045 R58 2.67850 -0.00007 -0.00025 0.00024 -0.00001 2.67849 R59 2.05512 0.00010 0.00002 -0.00011 -0.00009 2.05504 R60 2.71906 0.00017 -0.00018 -0.00002 -0.00021 2.71885 R61 1.84090 0.00005 0.00000 0.00009 0.00008 1.84099 R62 1.83800 0.00005 -0.00007 0.00006 -0.00002 1.83798 R63 2.52504 0.00007 0.00018 -0.00013 0.00005 2.52509 R64 2.29585 -0.00026 -0.00009 -0.00013 -0.00022 2.29563 R65 2.72741 -0.00005 -0.00020 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-0.00115 -0.00012 3.13685 Item Value Threshold Converged? Maximum Force 0.001775 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.103544 0.001800 NO RMS Displacement 0.019271 0.001200 NO Predicted change in Energy=-7.745794D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 14:18:42 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.879416 -0.440566 -0.234621 2 6 0 5.423242 0.595450 1.357932 3 6 0 5.605238 1.886013 0.559355 4 6 0 5.649527 1.586261 -0.943813 5 6 0 6.575839 0.434622 -1.201558 6 1 0 6.571365 2.319773 0.839557 7 1 0 4.633779 1.300775 -1.270314 8 1 0 6.936473 0.285544 -2.213089 9 1 0 5.496413 0.767730 2.434655 10 8 0 6.448804 -0.349552 1.067247 11 8 0 4.148544 0.081861 1.029031 12 8 0 4.625573 2.862373 0.864155 13 1 0 3.771876 2.408007 0.967329 14 8 0 6.094861 2.721759 -1.670745 15 1 0 5.527574 3.456888 -1.380845 16 6 0 7.580414 -1.749309 -0.452616 17 8 0 8.692992 -1.811566 -1.198365 18 8 0 7.126597 -2.773797 0.021381 19 6 0 9.484764 -0.661702 -1.542783 20 1 0 9.391258 0.132693 -0.800264 21 1 0 10.515012 -1.019217 -1.584344 22 1 0 9.193209 -0.282459 -2.525950 23 6 0 2.418656 -0.585675 2.571395 24 6 0 1.452594 -0.841927 0.346152 25 6 0 1.995752 -2.270867 0.317788 26 6 0 3.421064 -2.285067 0.949387 27 6 0 3.693024 -1.022369 1.830680 28 1 0 2.204463 -1.317812 3.361814 29 1 0 2.094144 -2.625121 -0.710426 30 1 0 3.441815 -3.154421 1.625279 31 1 0 4.453617 -1.252793 2.581323 32 1 0 2.168898 -0.167127 -0.131243 33 8 0 1.265785 -0.488418 1.724494 34 8 0 0.249474 -0.613657 -0.342691 35 8 0 1.105109 -3.169072 0.968545 36 1 0 0.865557 -2.777018 1.824503 37 8 0 4.334515 -2.417101 -0.105328 38 1 0 5.239125 -2.597841 0.223823 39 6 0 2.656582 0.772436 3.255336 40 8 0 1.844456 1.763393 2.886127 41 8 0 3.557374 0.913425 4.051221 42 6 0 -1.970453 0.256543 0.150619 43 6 0 -3.574021 -0.818832 -1.263781 44 6 0 -3.134848 -2.101767 -0.520756 45 6 0 -1.609382 -2.180452 -0.503949 46 6 0 -1.014190 -0.954525 0.253186 47 1 0 -2.694725 0.161766 0.970805 48 1 0 -3.529483 -2.959542 -1.084244 49 1 0 -1.288567 -3.090807 0.014459 50 1 0 -0.881997 -1.191601 1.306242 51 1 0 -3.610371 -0.986338 -2.343119 52 8 0 -2.659562 0.258770 -1.098432 53 8 0 -4.848246 -0.491614 -0.765013 54 8 0 -3.580561 -2.127206 0.825246 55 1 0 -4.529543 -1.906956 0.822522 56 8 0 -1.196919 -2.207444 -1.859734 57 1 0 -0.335688 -1.756315 -1.887088 58 6 0 -1.275125 1.598595 0.351247 59 8 0 -1.690347 2.528831 -0.513471 60 8 0 -0.484130 1.817555 1.246855 61 6 0 -1.128041 3.846870 -0.341568 62 1 0 -1.605185 4.461076 -1.104000 63 1 0 -1.346691 4.223983 0.659758 64 1 0 -0.046219 3.816669 -0.489250 65 6 0 -7.197290 -0.041842 -1.105859 66 6 0 -6.724493 1.492063 0.699380 67 6 0 -5.602340 2.230451 -0.082505 68 6 0 -5.533081 1.752810 -1.540867 69 6 0 -5.751736 0.239431 -1.613123 70 1 0 -7.865055 -0.037397 -1.972650 71 1 0 -4.640291 2.032804 0.411171 72 1 0 -6.381077 2.212270 -2.061762 73 1 0 -5.636465 -0.117080 -2.643764 74 1 0 -6.312883 0.660839 1.276264 75 8 0 -7.688343 0.956811 -0.238811 76 8 0 -7.385230 2.327735 1.570652 77 1 0 -7.408627 3.206415 1.149041 78 8 0 -5.878119 3.627839 -0.051223 79 1 0 -5.355451 4.026599 -0.766746 80 8 0 -4.379322 2.240427 -2.198420 81 1 0 -3.594062 1.824571 -1.787799 82 6 0 -7.249580 -1.439811 -0.474828 83 8 0 -7.361426 -2.374907 -1.439726 84 8 0 -7.169006 -1.686891 0.707420 85 1 0 1.131220 1.430136 2.291852 86 6 0 -7.353642 -3.740826 -0.983245 87 1 0 -6.415358 -3.966861 -0.469224 88 1 0 -8.186306 -3.917597 -0.298455 89 1 0 -7.456208 -4.349757 -1.881232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1231910 0.0245439 0.0229392 Leave Link 202 at Thu Mar 27 14:18:42 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7852.9191604585 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 14:18:42 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= 841 RedAO= T EigKep= 1.00D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 756 756 756 756 756 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 14:18:45 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 14:18:45 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= 0.000047 0.000165 0.002883 Rot= 1.000000 -0.000065 0.000155 -0.000109 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= -2856.86339526446 Leave Link 401 at Thu Mar 27 14:18:50 2014, MaxMem= 1048576000 cpu: 43.6 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.96735772897 DIIS: error= 1.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96735772897 IErMin= 1 ErrMin= 1.02D-03 ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-03 BMatP= 1.01D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.404 Goal= None Shift= 0.000 GapD= 1.404 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.87D-05 MaxDP=7.29D-03 OVMax= 7.65D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 6.87D-05 CP: 1.00D+00 E= -2856.96920698709 Delta-E= -0.001849258124 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96920698709 IErMin= 2 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 1.01D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: -0.640D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.639D-01 0.106D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=8.55D-04 DE=-1.85D-03 OVMax= 1.04D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.00D-05 CP: 1.00D+00 1.06D+00 E= -2856.96921655162 Delta-E= -0.000009564532 Rises=F Damp=F DIIS: error= 6.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96921655162 IErMin= 3 ErrMin= 6.76D-05 ErrMax= 6.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 1.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-01 0.592D+00 0.452D+00 Coeff: -0.447D-01 0.592D+00 0.452D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.17D-06 MaxDP=6.14D-04 DE=-9.56D-06 OVMax= 7.68D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.96939649371 Delta-E= -0.000179942092 Rises=F Damp=F DIIS: error= 8.73D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96939649371 IErMin= 1 ErrMin= 8.73D-05 ErrMax= 8.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-06 BMatP= 9.88D-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=6.17D-06 MaxDP=6.14D-04 DE=-1.80D-04 OVMax= 8.45D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.46D-05 CP: 1.00D+00 E= -2856.96939643167 Delta-E= 0.000000062048 Rises=F Damp=F DIIS: error= 9.54D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96939649371 IErMin= 1 ErrMin= 8.73D-05 ErrMax= 9.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 9.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D+00 0.474D+00 Coeff: 0.526D+00 0.474D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.10D-06 MaxDP=6.59D-04 DE= 6.20D-08 OVMax= 9.43D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.03D-06 CP: 1.00D+00 9.66D-01 E= -2856.96940258695 Delta-E= -0.000006155278 Rises=F Damp=F DIIS: error= 5.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96940258695 IErMin= 3 ErrMin= 5.36D-05 ErrMax= 5.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-06 BMatP= 9.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-01 0.351D+00 0.638D+00 Coeff: 0.109D-01 0.351D+00 0.638D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=2.95D-04 DE=-6.16D-06 OVMax= 3.96D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.87D-07 CP: 1.00D+00 9.87D-01 6.53D-01 E= -2856.96940513029 Delta-E= -0.000002543344 Rises=F Damp=F DIIS: error= 6.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96940513029 IErMin= 4 ErrMin= 6.87D-06 ErrMax= 6.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 3.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-02 0.216D+00 0.411D+00 0.378D+00 Coeff: -0.469D-02 0.216D+00 0.411D+00 0.378D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.42D-07 MaxDP=5.00D-05 DE=-2.54D-06 OVMax= 5.23D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.72D-07 CP: 1.00D+00 9.88D-01 6.60D-01 4.10D-01 E= -2856.96940525928 Delta-E= -0.000000128990 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96940525928 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 1.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-02 0.757D-01 0.146D+00 0.162D+00 0.619D+00 Coeff: -0.240D-02 0.757D-01 0.146D+00 0.162D+00 0.619D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.45D-08 MaxDP=7.59D-06 DE=-1.29D-07 OVMax= 8.40D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.47D-08 CP: 1.00D+00 9.88D-01 6.60D-01 4.36D-01 8.31D-01 E= -2856.96940526052 Delta-E= -0.000000001242 Rises=F Damp=F DIIS: error= 5.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96940526052 IErMin= 6 ErrMin= 5.30D-07 ErrMax= 5.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-10 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.294D-01 0.573D-01 0.710D-01 0.410D+00 0.433D+00 Coeff: -0.112D-02 0.294D-01 0.573D-01 0.710D-01 0.410D+00 0.433D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=3.24D-06 DE=-1.24D-09 OVMax= 4.46D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 1.00D+00 9.88D-01 6.60D-01 4.38D-01 8.66D-01 CP: 6.62D-01 E= -2856.96940526084 Delta-E= -0.000000000317 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96940526084 IErMin= 7 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 6.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-03 0.186D-02 0.383D-02 0.796D-02 0.990D-01 0.211D+00 Coeff-Com: 0.677D+00 Coeff: -0.157D-03 0.186D-02 0.383D-02 0.796D-02 0.990D-01 0.211D+00 Coeff: 0.677D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=9.35D-09 MaxDP=8.81D-07 DE=-3.17D-10 OVMax= 1.17D-06 SCF Done: E(RB3LYP) = -2856.96940526 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0086 KE= 2.832515644738D+03 PE=-2.239747555983D+04 EE= 8.855071349373D+03 Leave Link 502 at Thu Mar 27 14:21:42 2014, MaxMem= 1048576000 cpu: 1366.8 (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 Thu Mar 27 14:21:42 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 14:21:42 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 Thu Mar 27 14:22:39 2014, MaxMem= 1048576000 cpu: 451.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.06705473D-01 1.46267069D-01-1.80085727D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000657486 0.000810297 -0.000656867 2 6 -0.000718357 0.000338724 -0.000126921 3 6 0.000037007 -0.000092467 -0.000016048 4 6 -0.000088039 -0.000367156 0.000117841 5 6 0.000116144 -0.000126287 0.000240808 6 1 0.000048965 0.000038397 0.000012273 7 1 0.000030808 0.000067344 -0.000031595 8 1 0.000061839 -0.000009733 -0.000103135 9 1 0.000019403 -0.000022748 0.000119751 10 8 0.000662501 -0.000366484 0.000043855 11 8 0.000236386 -0.000022585 -0.000012304 12 8 -0.000015981 0.000013645 0.000101090 13 1 0.000051002 -0.000009350 -0.000006550 14 8 0.000059080 0.000175692 -0.000092628 15 1 -0.000005749 0.000061472 -0.000028606 16 6 0.000629388 0.000004873 0.000813732 17 8 -0.000241462 -0.000648523 -0.000382261 18 8 0.000098157 -0.000077665 -0.000181157 19 6 0.000052883 0.000305545 -0.000084098 20 1 -0.000042946 0.000068059 0.000106156 21 1 -0.000014347 -0.000053001 0.000152131 22 1 -0.000058895 -0.000036979 0.000009861 23 6 0.000028904 0.000093559 0.000102309 24 6 0.000356471 -0.000012366 0.000108650 25 6 -0.000148016 0.000005174 0.000157873 26 6 0.000009614 -0.000038998 -0.000135741 27 6 0.000021543 0.000088640 0.000256326 28 1 -0.000004034 -0.000043954 -0.000040238 29 1 -0.000011390 -0.000006498 -0.000055581 30 1 -0.000030011 -0.000046915 0.000005492 31 1 0.000046485 -0.000087120 -0.000054821 32 1 -0.000007912 -0.000008641 -0.000093140 33 8 -0.000287888 -0.000180472 -0.000189110 34 8 -0.000163646 0.000246690 0.000019167 35 8 0.000062972 -0.000104928 0.000074001 36 1 -0.000089545 0.000085461 -0.000073801 37 8 -0.000330543 0.000262058 -0.000180154 38 1 0.000223410 -0.000230469 0.000070036 39 6 -0.000035645 -0.000007408 0.000011204 40 8 0.000085364 0.000124081 -0.000044166 41 8 0.000049881 0.000054166 0.000063025 42 6 0.000225462 -0.000091860 -0.000098823 43 6 -0.000318183 0.000071301 0.000222222 44 6 -0.000072303 -0.000032765 0.000135434 45 6 -0.000078147 0.000096862 -0.000130012 46 6 -0.000071195 0.000053937 -0.000013452 47 1 -0.000053293 -0.000001543 0.000078549 48 1 -0.000017207 -0.000049182 -0.000031483 49 1 0.000000580 -0.000122260 -0.000023570 50 1 0.000028868 -0.000009543 0.000109367 51 1 0.000002300 -0.000019585 -0.000084687 52 8 0.000092533 0.000018097 -0.000210874 53 8 0.000016458 -0.000136706 -0.000197319 54 8 0.000047341 0.000064376 -0.000092630 55 1 -0.000016802 -0.000009409 0.000016803 56 8 0.000046742 -0.000176193 0.000097247 57 1 -0.000003799 0.000115315 -0.000010915 58 6 0.000040809 -0.000160497 0.000196154 59 8 -0.000050235 0.000148045 -0.000046322 60 8 -0.000026218 0.000026240 -0.000197553 61 6 0.000003655 -0.000043889 0.000030057 62 1 -0.000042919 0.000019872 -0.000065858 63 1 -0.000013351 0.000008970 0.000045440 64 1 0.000052292 -0.000004569 -0.000009285 65 6 0.000091358 0.000028041 0.000203322 66 6 -0.000036574 0.000132659 -0.000137612 67 6 0.000037447 -0.000027682 0.000052079 68 6 -0.000110471 -0.000120727 0.000011008 69 6 0.000135248 0.000123916 0.000052797 70 1 -0.000050224 0.000013541 -0.000079288 71 1 0.000008859 0.000010185 0.000008817 72 1 -0.000045459 0.000024897 -0.000047163 73 1 0.000001275 -0.000060100 -0.000046940 74 1 0.000027462 -0.000089776 0.000069172 75 8 0.000046513 -0.000121704 -0.000005037 76 8 0.000006147 -0.000042932 -0.000027781 77 1 -0.000005645 0.000001699 -0.000008176 78 8 -0.000037546 0.000026500 -0.000015078 79 1 0.000015264 -0.000001985 0.000031827 80 8 0.000133510 0.000035326 -0.000095721 81 1 0.000000481 0.000027029 0.000119565 82 6 -0.000223449 0.000108942 -0.000105299 83 8 0.000107268 -0.000004327 0.000072589 84 8 0.000055375 -0.000060767 0.000088230 85 1 0.000034831 0.000014719 0.000150417 86 6 -0.000014208 0.000004862 0.000007809 87 1 0.000046355 -0.000001972 0.000013157 88 1 -0.000045899 -0.000000241 0.000030067 89 1 -0.000007622 -0.000028249 -0.000057909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813732 RMS 0.000162699 Leave Link 716 at Thu Mar 27 14:22:39 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 0.000776475 RMS 0.000106285 Search for a local minimum. Step number 38 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10629D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 31 33 34 35 36 37 38 DE= -9.14D-05 DEPred=-7.75D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.0942D+00 3.5305D-01 Trust test= 1.18D+00 RLast= 1.18D-01 DXMaxT set to 6.51D-01 ITU= 1 0 1 -1 1 0 -1 1 -1 1 1 1 1 1 1 0 1 0 0 0 ITU= -1 0 -1 1 1 0 1 0 0 1 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00232 0.00247 0.00304 0.00346 0.00387 Eigenvalues --- 0.00542 0.00564 0.00591 0.00617 0.00691 Eigenvalues --- 0.00771 0.00817 0.00945 0.01065 0.01123 Eigenvalues --- 0.01273 0.01281 0.01302 0.01369 0.01410 Eigenvalues --- 0.01434 0.01463 0.01497 0.01530 0.01581 Eigenvalues --- 0.01620 0.01650 0.01707 0.01823 0.01879 Eigenvalues --- 0.02028 0.02144 0.02198 0.02387 0.02587 Eigenvalues --- 0.02715 0.02867 0.02977 0.03040 0.03186 Eigenvalues --- 0.03233 0.03416 0.03476 0.03600 0.03823 Eigenvalues --- 0.03913 0.03985 0.04082 0.04150 0.04318 Eigenvalues --- 0.04457 0.04544 0.04579 0.04640 0.04749 Eigenvalues --- 0.04859 0.04899 0.04959 0.05006 0.05108 Eigenvalues --- 0.05156 0.05252 0.05292 0.05324 0.05385 Eigenvalues --- 0.05448 0.05505 0.05528 0.05718 0.05852 Eigenvalues --- 0.05934 0.06023 0.06063 0.06206 0.06366 Eigenvalues --- 0.06511 0.06598 0.06758 0.06864 0.06882 Eigenvalues --- 0.06915 0.06955 0.07016 0.07121 0.07216 Eigenvalues --- 0.07517 0.07571 0.07601 0.07662 0.07943 Eigenvalues --- 0.08044 0.08732 0.08857 0.09447 0.09493 Eigenvalues --- 0.09644 0.09804 0.10233 0.10237 0.10262 Eigenvalues --- 0.10609 0.10670 0.10694 0.10724 0.10957 Eigenvalues --- 0.11620 0.12091 0.12431 0.12547 0.13134 Eigenvalues --- 0.14402 0.15641 0.15803 0.15874 0.15929 Eigenvalues --- 0.15956 0.15983 0.15996 0.15999 0.16000 Eigenvalues --- 0.16001 0.16005 0.16012 0.16016 0.16025 Eigenvalues --- 0.16036 0.16068 0.16078 0.16155 0.16306 Eigenvalues --- 0.16425 0.16556 0.16760 0.17176 0.17375 Eigenvalues --- 0.17656 0.18202 0.18389 0.18841 0.19242 Eigenvalues --- 0.19445 0.19621 0.20047 0.20233 0.20441 Eigenvalues --- 0.20577 0.20807 0.21072 0.21489 0.22313 Eigenvalues --- 0.22876 0.23770 0.23985 0.24281 0.24636 Eigenvalues --- 0.24763 0.24934 0.25003 0.25049 0.25088 Eigenvalues --- 0.25209 0.25604 0.25693 0.26146 0.26363 Eigenvalues --- 0.26739 0.26923 0.27265 0.27448 0.27667 Eigenvalues --- 0.27771 0.27964 0.28095 0.28265 0.28398 Eigenvalues --- 0.28512 0.29099 0.30118 0.30407 0.30440 Eigenvalues --- 0.30447 0.30572 0.30592 0.30612 0.30635 Eigenvalues --- 0.30713 0.30760 0.30772 0.30875 0.30892 Eigenvalues --- 0.30955 0.31003 0.31046 0.31098 0.31194 Eigenvalues --- 0.31269 0.31403 0.31562 0.31687 0.31770 Eigenvalues --- 0.31835 0.31882 0.31922 0.31930 0.31938 Eigenvalues --- 0.31956 0.32228 0.32619 0.33382 0.33656 Eigenvalues --- 0.35365 0.36486 0.37283 0.37552 0.38422 Eigenvalues --- 0.38970 0.39517 0.40037 0.40718 0.40796 Eigenvalues --- 0.40914 0.41140 0.41192 0.41523 0.41993 Eigenvalues --- 0.42130 0.42647 0.42932 0.43024 0.43159 Eigenvalues --- 0.43696 0.43795 0.43860 0.44072 0.44200 Eigenvalues --- 0.44497 0.46816 0.47245 0.48440 0.51315 Eigenvalues --- 0.51570 0.52143 0.53053 0.53124 0.53491 Eigenvalues --- 0.53651 0.53794 0.53868 0.53968 0.54096 Eigenvalues --- 0.54107 0.54209 0.54629 0.55611 0.61357 Eigenvalues --- 0.65131 0.78525 0.88013 0.90002 0.90295 Eigenvalues --- 0.90918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.17452607D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -2.80D-05 SmlDif= 1.00D-05 RMS Error= 0.2892161283D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.14586 -0.15311 -0.00757 -0.01044 0.02526 Iteration 1 RMS(Cart)= 0.01260855 RMS(Int)= 0.00002771 Iteration 2 RMS(Cart)= 0.00005882 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ITry= 1 IFail=0 DXMaxC= 6.90D-02 DCOld= 1.00D+10 DXMaxT= 6.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53045 -0.00027 -0.00012 -0.00044 -0.00056 2.52989 R2 2.59696 -0.00004 -0.00009 0.00072 0.00063 2.59759 R3 2.83568 0.00052 0.00042 0.00110 0.00152 2.83720 R4 2.88850 -0.00006 0.00003 -0.00012 -0.00009 2.88841 R5 2.06523 0.00011 0.00001 0.00041 0.00042 2.06564 R6 2.69198 0.00047 0.00028 0.00078 0.00107 2.69305 R7 2.67034 0.00004 -0.00023 -0.00061 -0.00084 2.66950 R8 2.89771 0.00012 0.00001 0.00037 0.00038 2.89809 R9 2.07015 0.00006 -0.00002 0.00027 0.00025 2.07039 R10 2.67643 0.00000 0.00002 -0.00026 -0.00024 2.67619 R11 2.83507 0.00006 0.00004 0.00008 0.00012 2.83519 R12 2.08714 -0.00004 -0.00003 0.00000 -0.00003 2.08711 R13 2.68322 0.00027 0.00007 0.00067 0.00074 2.68396 R14 2.04883 0.00012 0.00005 0.00043 0.00048 2.04931 R15 2.71849 0.00012 0.00001 0.00017 0.00018 2.71867 R16 1.83789 -0.00004 -0.00002 -0.00009 -0.00011 1.83778 R17 1.83826 0.00004 0.00001 0.00006 0.00008 1.83834 R18 2.53382 -0.00012 0.00000 0.00025 0.00025 2.53406 R19 2.29911 -0.00004 -0.00002 -0.00009 -0.00012 2.29899 R20 2.71734 0.00015 0.00029 0.00034 0.00063 2.71797 R21 2.06244 0.00012 0.00005 0.00031 0.00036 2.06279 R22 2.06227 0.00000 -0.00008 0.00013 0.00006 2.06233 R23 2.06616 0.00000 -0.00012 0.00007 -0.00005 2.06611 R24 2.90513 0.00016 0.00001 0.00098 0.00099 2.90612 R25 2.07583 0.00000 0.00001 0.00002 0.00003 2.07586 R26 2.70951 0.00040 -0.00007 0.00070 0.00064 2.71015 R27 2.90849 0.00026 0.00006 0.00033 0.00039 2.90888 R28 2.88930 -0.00011 0.00006 -0.00026 -0.00021 2.88909 R29 2.06694 0.00003 0.00004 0.00016 0.00020 2.06715 R30 2.71207 0.00004 -0.00017 0.00036 0.00019 2.71226 R31 2.65512 0.00025 0.00012 0.00067 0.00080 2.65592 R32 2.94617 0.00001 0.00000 -0.00047 -0.00047 2.94571 R33 2.06353 0.00005 -0.00002 0.00028 0.00026 2.06379 R34 2.68813 0.00003 0.00007 -0.00007 0.00000 2.68814 R35 2.95490 0.00024 -0.00023 0.00070 0.00046 2.95536 R36 2.08131 0.00004 0.00001 0.00010 0.00011 2.08142 R37 2.64848 0.00001 -0.00008 0.00001 -0.00007 2.64842 R38 2.06583 0.00001 -0.00004 0.00016 0.00012 2.06595 R39 2.71760 0.00007 -0.00003 0.00020 0.00016 2.71776 R40 1.83581 -0.00001 -0.00002 -0.00001 -0.00003 1.83579 R41 1.85090 0.00027 0.00019 0.00012 0.00031 1.85120 R42 2.51969 0.00000 -0.00006 0.00072 0.00066 2.52035 R43 2.28707 0.00009 0.00000 0.00000 0.00000 2.28707 R44 1.86397 -0.00012 -0.00003 -0.00028 -0.00031 1.86366 R45 2.92245 -0.00012 0.00000 -0.00119 -0.00120 2.92125 R46 2.07548 0.00009 0.00003 0.00043 0.00045 2.07593 R47 2.69576 0.00012 0.00001 0.00072 0.00073 2.69649 R48 2.88134 -0.00002 0.00001 -0.00023 -0.00022 2.88112 R49 2.92198 -0.00002 0.00005 0.00011 0.00015 2.92214 R50 2.06521 0.00009 0.00003 0.00031 0.00034 2.06555 R51 2.68900 0.00014 -0.00002 0.00083 0.00081 2.68980 R52 2.65874 -0.00018 -0.00004 -0.00048 -0.00052 2.65822 R53 2.88672 0.00005 -0.00001 0.00018 0.00017 2.88689 R54 2.07787 0.00006 -0.00001 0.00026 0.00026 2.07812 R55 2.67983 -0.00008 -0.00001 -0.00026 -0.00028 2.67956 R56 2.94604 0.00017 -0.00005 0.00093 0.00088 2.94692 R57 2.07045 0.00009 -0.00002 0.00025 0.00023 2.07068 R58 2.67849 -0.00007 0.00000 0.00000 -0.00001 2.67848 R59 2.05504 0.00011 -0.00001 0.00037 0.00037 2.05540 R60 2.71885 -0.00018 -0.00007 -0.00032 -0.00039 2.71846 R61 1.84099 0.00001 0.00001 0.00000 0.00001 1.84100 R62 1.83798 0.00005 0.00000 0.00011 0.00011 1.83809 R63 2.52509 0.00013 0.00005 0.00043 0.00047 2.52557 R64 2.29563 -0.00016 -0.00004 -0.00009 -0.00014 2.29550 R65 2.72734 -0.00002 -0.00002 -0.00002 -0.00004 2.72731 R66 2.05817 0.00007 0.00000 0.00026 0.00026 2.05843 R67 2.06376 0.00005 0.00000 0.00016 0.00016 2.06393 R68 2.06410 0.00005 0.00000 0.00020 0.00020 2.06430 R69 2.94340 0.00006 0.00001 0.00019 0.00020 2.94361 R70 2.06772 0.00009 0.00001 0.00036 0.00037 2.06809 R71 2.66593 -0.00014 0.00002 -0.00024 -0.00022 2.66571 R72 2.90013 0.00000 0.00000 -0.00024 -0.00024 2.89989 R73 2.93716 -0.00003 -0.00006 -0.00034 -0.00039 2.93677 R74 2.06418 0.00012 0.00000 0.00038 0.00038 2.06456 R75 2.73567 -0.00006 -0.00008 0.00016 0.00008 2.73575 R76 2.60072 -0.00005 -0.00001 -0.00008 -0.00009 2.60062 R77 2.90290 0.00006 0.00008 0.00009 0.00017 2.90307 R78 2.07725 0.00001 -0.00003 0.00014 0.00011 2.07736 R79 2.69226 0.00003 -0.00002 0.00007 0.00004 2.69231 R80 2.89279 0.00000 0.00004 0.00013 0.00017 2.89296 R81 2.07141 0.00007 -0.00002 0.00024 0.00022 2.07163 R82 2.67335 0.00012 0.00006 0.00010 0.00016 2.67351 R83 2.07234 0.00006 0.00001 0.00027 0.00028 2.07262 R84 1.84225 0.00000 0.00000 -0.00002 -0.00002 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0.00025 0.00053 0.00078 1.01305 D158 3.10161 0.00001 0.00038 -0.00039 -0.00001 3.10160 D159 0.85319 0.00001 0.00055 0.00038 0.00093 0.85412 D160 2.95630 0.00000 0.00049 0.00018 0.00066 2.95696 D161 -1.24806 0.00001 0.00052 -0.00008 0.00044 -1.24763 D162 -2.57490 -0.00006 -0.00114 0.00007 -0.00107 -2.57597 D163 -0.48364 -0.00002 -0.00113 -0.00046 -0.00159 -0.48523 D164 1.59781 0.00001 -0.00112 -0.00040 -0.00152 1.59629 D165 1.61051 -0.00005 -0.00103 0.00079 -0.00024 1.61026 D166 -2.58141 -0.00001 -0.00103 0.00026 -0.00077 -2.58218 D167 -0.49997 0.00002 -0.00101 0.00032 -0.00069 -0.50066 D168 -0.51660 0.00000 -0.00101 0.00107 0.00006 -0.51654 D169 1.57467 0.00003 -0.00101 0.00054 -0.00047 1.57420 D170 -2.62707 0.00006 -0.00100 0.00061 -0.00039 -2.62746 D171 2.58357 -0.00002 0.00050 -0.01017 -0.00967 2.57390 D172 0.48458 -0.00010 0.00047 -0.01076 -0.01029 0.47429 D173 -1.61802 -0.00007 0.00057 -0.01116 -0.01059 -1.62861 D174 2.73861 -0.00007 -0.00098 -0.00012 -0.00111 2.73750 D175 -1.48854 -0.00010 -0.00098 0.00005 -0.00093 -1.48947 D176 0.65709 -0.00006 -0.00078 0.00031 -0.00047 0.65662 D177 3.08738 0.00001 0.00023 -0.00340 -0.00317 3.08421 D178 0.01223 -0.00002 -0.00025 0.00298 0.00273 0.01496 D179 -3.10931 0.00000 -0.00001 0.00011 0.00011 -3.10920 D180 -1.01864 -0.00001 0.00001 0.00015 0.00016 -1.01848 D181 1.09012 0.00000 0.00001 0.00030 0.00031 1.09043 D182 -2.56319 0.00001 -0.00021 0.00159 0.00138 -2.56181 D183 1.60333 0.00002 -0.00036 0.00115 0.00079 1.60412 D184 -0.49677 -0.00003 -0.00034 0.00114 0.00081 -0.49596 D185 1.68253 0.00000 -0.00019 0.00180 0.00161 1.68414 D186 -0.43414 0.00002 -0.00034 0.00136 0.00102 -0.43312 D187 -2.53423 -0.00003 -0.00032 0.00136 0.00103 -2.53320 D188 -0.51814 0.00004 -0.00028 0.00183 0.00155 -0.51659 D189 -2.63482 0.00005 -0.00043 0.00140 0.00097 -2.63385 D190 1.54828 0.00000 -0.00041 0.00139 0.00098 1.54925 D191 -0.68466 -0.00002 0.00034 -0.00065 -0.00031 -0.68497 D192 -2.74418 0.00001 0.00042 -0.00020 0.00022 -2.74396 D193 1.48712 0.00005 0.00060 -0.00052 0.00007 1.48720 D194 -1.40881 0.00005 -0.00007 0.00231 0.00224 -1.40658 D195 1.70183 0.00000 -0.00068 0.00248 0.00180 1.70363 D196 0.63558 0.00005 -0.00014 0.00201 0.00187 0.63746 D197 -2.53695 0.00000 -0.00075 0.00219 0.00144 -2.53552 D198 2.66432 0.00002 -0.00025 0.00205 0.00180 2.66612 D199 -0.50822 -0.00004 -0.00086 0.00222 0.00136 -0.50686 D200 1.70790 0.00001 -0.00047 0.00118 0.00070 1.70860 D201 -0.39402 0.00000 -0.00050 0.00095 0.00045 -0.39357 D202 -2.47237 0.00001 -0.00052 0.00128 0.00076 -2.47161 D203 -0.37078 0.00000 -0.00052 0.00126 0.00074 -0.37004 D204 -2.47270 -0.00001 -0.00055 0.00104 0.00049 -2.47221 D205 1.73214 0.00000 -0.00057 0.00136 0.00080 1.73293 D206 -2.46831 0.00001 -0.00054 0.00161 0.00107 -2.46724 D207 1.71295 0.00000 -0.00057 0.00138 0.00082 1.71377 D208 -0.36539 0.00002 -0.00058 0.00171 0.00113 -0.36427 D209 1.12772 0.00002 0.00010 -0.00077 -0.00066 1.12706 D210 -0.97924 0.00000 0.00008 -0.00070 -0.00063 -0.97987 D211 -3.01819 0.00003 0.00008 -0.00067 -0.00059 -3.01878 D212 0.59414 0.00001 0.00057 -0.00219 -0.00162 0.59252 D213 2.72940 0.00002 0.00055 -0.00201 -0.00146 2.72794 D214 -1.51269 -0.00002 0.00061 -0.00234 -0.00173 -1.51442 D215 -0.69023 0.00000 0.00049 -0.00063 -0.00014 -0.69036 D216 1.31731 -0.00002 0.00061 -0.00033 0.00028 1.31759 D217 -2.96429 -0.00001 0.00050 -0.00011 0.00039 -2.96390 D218 1.40515 0.00001 0.00054 -0.00038 0.00016 1.40531 D219 -2.87050 -0.00001 0.00066 -0.00008 0.00058 -2.86992 D220 -0.86891 -0.00001 0.00056 0.00013 0.00069 -0.86823 D221 -2.78102 0.00002 0.00057 -0.00053 0.00004 -2.78098 D222 -0.77348 0.00000 0.00069 -0.00023 0.00046 -0.77302 D223 1.22811 0.00001 0.00059 -0.00002 0.00057 1.22867 D224 -2.82356 -0.00001 -0.00112 -0.00261 -0.00373 -2.82729 D225 -0.70225 -0.00004 -0.00112 -0.00245 -0.00357 -0.70582 D226 1.39158 -0.00001 -0.00112 -0.00245 -0.00358 1.38801 D227 -0.94630 -0.00003 -0.00011 -0.00069 -0.00080 -0.94710 D228 1.11180 -0.00003 -0.00011 -0.00084 -0.00095 1.11086 D229 -3.07524 -0.00001 -0.00027 -0.00090 -0.00116 -3.07641 D230 -2.95678 -0.00003 -0.00017 -0.00103 -0.00120 -2.95799 D231 -0.89868 -0.00004 -0.00017 -0.00118 -0.00135 -0.90002 D232 1.19746 -0.00002 -0.00033 -0.00123 -0.00156 1.19590 D233 1.28968 -0.00009 -0.00016 -0.00123 -0.00139 1.28829 D234 -2.93540 -0.00009 -0.00016 -0.00138 -0.00154 -2.93694 D235 -0.83926 -0.00007 -0.00032 -0.00143 -0.00175 -0.84101 D236 1.16771 -0.00007 -0.00018 -0.00131 -0.00148 1.16622 D237 -1.05494 -0.00004 -0.00019 -0.00098 -0.00116 -1.05610 D238 -3.10089 -0.00007 -0.00025 -0.00112 -0.00137 -3.10226 D239 3.08963 0.00000 0.00012 0.00111 0.00123 3.09086 D240 -0.02160 0.00005 0.00072 0.00094 0.00165 -0.01995 D241 -1.05815 -0.00001 0.00002 -0.00110 -0.00107 -1.05923 D242 1.04738 0.00000 0.00005 -0.00107 -0.00102 1.04636 D243 3.13685 0.00000 0.00002 -0.00105 -0.00103 3.13582 Item Value Threshold Converged? Maximum Force 0.000776 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.068972 0.001800 NO RMS Displacement 0.012588 0.001200 NO Predicted change in Energy=-2.087463D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 14:22:39 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.887086 -0.443503 -0.230236 2 6 0 5.429663 0.588504 1.363848 3 6 0 5.619861 1.883041 0.573756 4 6 0 5.668465 1.592587 -0.931307 5 6 0 6.589823 0.437815 -1.193148 6 1 0 6.587143 2.310546 0.860031 7 1 0 4.652367 1.315952 -1.264217 8 1 0 6.952161 0.292272 -2.204858 9 1 0 5.499084 0.753804 2.442137 10 8 0 6.455302 -0.356874 1.071894 11 8 0 4.155788 0.079740 1.026282 12 8 0 4.644460 2.862542 0.881557 13 1 0 3.788022 2.412178 0.978845 14 8 0 6.123690 2.730647 -1.648809 15 1 0 5.559400 3.467243 -1.356658 16 6 0 7.583652 -1.754998 -0.451403 17 8 0 8.694789 -1.820469 -1.199257 18 8 0 7.125805 -2.779022 0.019552 19 6 0 9.493872 -0.672524 -1.534468 20 1 0 9.395488 0.121726 -0.792146 21 1 0 10.523220 -1.033835 -1.564763 22 1 0 9.213517 -0.291770 -2.520276 23 6 0 2.419086 -0.585968 2.563233 24 6 0 1.451597 -0.836719 0.337188 25 6 0 1.991289 -2.266846 0.308448 26 6 0 3.418384 -2.283537 0.935330 27 6 0 3.693254 -1.025458 1.822739 28 1 0 2.202070 -1.319900 3.351236 29 1 0 2.085483 -2.622565 -0.719800 30 1 0 3.440893 -3.156762 1.606256 31 1 0 4.451679 -1.262847 2.573499 32 1 0 2.168086 -0.162883 -0.141536 33 8 0 1.266529 -0.483507 1.715947 34 8 0 0.247172 -0.607123 -0.349791 35 8 0 1.100920 -3.162155 0.963559 36 1 0 0.858460 -2.763905 1.815813 37 8 0 4.328396 -2.409345 -0.123066 38 1 0 5.233324 -2.594897 0.203004 39 6 0 2.661723 0.769509 3.251192 40 8 0 1.857277 1.766654 2.880576 41 8 0 3.558832 0.903585 4.052416 42 6 0 -1.972820 0.260767 0.140868 43 6 0 -3.579061 -0.821059 -1.266155 44 6 0 -3.136819 -2.101032 -0.519680 45 6 0 -1.611137 -2.177800 -0.505612 46 6 0 -1.015894 -0.948643 0.247192 47 1 0 -2.696022 0.168165 0.962566 48 1 0 -3.531240 -2.961351 -1.079693 49 1 0 -1.289045 -3.086597 0.014987 50 1 0 -0.882733 -1.181990 1.301158 51 1 0 -3.618247 -0.992579 -2.344944 52 8 0 -2.663785 0.257436 -1.107597 53 8 0 -4.851940 -0.493420 -0.765001 54 8 0 -3.579342 -2.122124 0.827295 55 1 0 -4.528752 -1.903686 0.826346 56 8 0 -1.200322 -2.209298 -1.861797 57 1 0 -0.343854 -1.749343 -1.893385 58 6 0 -1.278065 1.603921 0.335112 59 8 0 -1.709172 2.535508 -0.520722 60 8 0 -0.478623 1.824612 1.222660 61 6 0 -1.151244 3.855701 -0.351256 62 1 0 -1.641684 4.470137 -1.105217 63 1 0 -1.358492 4.228068 0.654355 64 1 0 -0.071255 3.831450 -0.513504 65 6 0 -7.202048 -0.047192 -1.099623 66 6 0 -6.728600 1.491052 0.701768 67 6 0 -5.609134 2.229553 -0.083443 68 6 0 -5.541818 1.749820 -1.541305 69 6 0 -5.758260 0.235920 -1.611205 70 1 0 -7.871713 -0.045541 -1.965205 71 1 0 -4.645782 2.034268 0.408757 72 1 0 -6.391264 2.207515 -2.061636 73 1 0 -5.645466 -0.121700 -2.641895 74 1 0 -6.314459 0.661640 1.279834 75 8 0 -7.693278 0.951950 -0.233430 76 8 0 -7.389756 2.327362 1.572031 77 1 0 -7.414298 3.205442 1.149256 78 8 0 -5.887057 3.626571 -0.053609 79 1 0 -5.363818 4.025522 -0.768551 80 8 0 -4.389451 2.237948 -2.201099 81 1 0 -3.603290 1.824347 -1.789871 82 6 0 -7.250335 -1.443806 -0.465587 83 8 0 -7.360088 -2.381562 -1.427957 84 8 0 -7.168147 -1.687963 0.717307 85 1 0 1.142323 1.437550 2.286321 86 6 0 -7.350053 -3.746434 -0.968217 87 1 0 -6.411025 -3.969789 -0.454219 88 1 0 -8.182180 -3.922678 -0.282501 89 1 0 -7.452260 -4.357527 -1.864912 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1232597 0.0245059 0.0228978 Leave Link 202 at Thu Mar 27 14:22:39 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7850.5071499649 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 14:22:40 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= 841 RedAO= T EigKep= 1.00D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 752 752 752 752 752 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 14:22:42 2014, MaxMem= 1048576000 cpu: 20.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 14:22:42 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= 0.000614 -0.000232 -0.000928 Rot= 1.000000 -0.000058 -0.000025 0.000015 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= -2856.86328247381 Leave Link 401 at Thu Mar 27 14:22:48 2014, MaxMem= 1048576000 cpu: 44.3 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.96861855185 DIIS: error= 4.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96861855185 IErMin= 1 ErrMin= 4.06D-04 ErrMax= 4.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-04 BMatP= 3.55D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.403 Goal= None Shift= 0.000 RMSDP=4.43D-05 MaxDP=3.19D-03 OVMax= 3.10D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.43D-05 CP: 1.00D+00 E= -2856.96924043864 Delta-E= -0.000621886786 Rises=F Damp=F DIIS: error= 5.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96924043864 IErMin= 2 ErrMin= 5.69D-05 ErrMax= 5.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-06 BMatP= 3.55D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-01 0.106D+01 Coeff: -0.587D-01 0.106D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.19D-06 MaxDP=7.17D-04 DE=-6.22D-04 OVMax= 8.47D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96940478592 Delta-E= -0.000164347281 Rises=F Damp=F DIIS: error= 9.96D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96940478592 IErMin= 1 ErrMin= 9.96D-05 ErrMax= 9.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-05 BMatP= 2.04D-05 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=7.19D-06 MaxDP=7.17D-04 DE=-1.64D-04 OVMax= 1.76D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.60D-05 CP: 1.00D+00 E= -2856.96937974950 Delta-E= 0.000025036423 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96940478592 IErMin= 1 ErrMin= 9.96D-05 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-05 BMatP= 2.04D-05 IDIUse=3 WtCom= 4.08D-01 WtEn= 5.92D-01 Coeff-Com: 0.636D+00 0.364D+00 Coeff-En: 0.703D+00 0.297D+00 Coeff: 0.676D+00 0.324D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.07D-06 MaxDP=1.13D-03 DE= 2.50D-05 OVMax= 1.35D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.49D-06 CP: 1.00D+00 8.92D-01 E= -2856.96942108407 Delta-E= -0.000041334572 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96942108407 IErMin= 3 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-07 BMatP= 2.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D+00 0.728D-01 0.817D+00 Coeff: 0.110D+00 0.728D-01 0.817D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=1.46D-04 DE=-4.13D-05 OVMax= 2.06D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.80D-06 CP: 1.00D+00 8.95D-01 1.00D+00 E= -2856.96942083434 Delta-E= 0.000000249724 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2856.96942108407 IErMin= 3 ErrMin= 1.44D-05 ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-07 BMatP= 5.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-02 0.612D-02 0.563D+00 0.433D+00 Coeff: -0.174D-02 0.612D-02 0.563D+00 0.433D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=7.93D-05 DE= 2.50D-07 OVMax= 1.13D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.31D-07 CP: 1.00D+00 8.99D-01 1.01D+00 4.54D-01 E= -2856.96942148857 Delta-E= -0.000000654225 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96942148857 IErMin= 5 ErrMin= 1.76D-06 ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-09 BMatP= 5.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-02 0.221D-02 0.292D+00 0.235D+00 0.474D+00 Coeff: -0.288D-02 0.221D-02 0.292D+00 0.235D+00 0.474D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=1.23D-05 DE=-6.54D-07 OVMax= 2.10D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.71D-08 CP: 1.00D+00 8.99D-01 1.01D+00 4.56D-01 6.01D-01 E= -2856.96942149491 Delta-E= -0.000000006339 Rises=F Damp=F DIIS: error= 8.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96942149491 IErMin= 6 ErrMin= 8.89D-07 ErrMax= 8.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 9.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02 0.736D-03 0.117D+00 0.958D-01 0.284D+00 0.504D+00 Coeff: -0.152D-02 0.736D-03 0.117D+00 0.958D-01 0.284D+00 0.504D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=5.93D-06 DE=-6.34D-09 OVMax= 9.31D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.05D-08 CP: 1.00D+00 8.99D-01 1.01D+00 4.55D-01 6.46D-01 CP: 7.29D-01 E= -2856.96942149590 Delta-E= -0.000000000997 Rises=F Damp=F DIIS: error= 2.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96942149590 IErMin= 7 ErrMin= 2.95D-07 ErrMax= 2.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-03 0.173D-03 0.343D-01 0.288D-01 0.113D+00 0.302D+00 Coeff-Com: 0.523D+00 Coeff: -0.552D-03 0.173D-03 0.343D-01 0.288D-01 0.113D+00 0.302D+00 Coeff: 0.523D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=2.09D-06 DE=-9.97D-10 OVMax= 2.76D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.31D-09 CP: 1.00D+00 8.99D-01 1.01D+00 4.56D-01 6.56D-01 CP: 7.75D-01 7.14D-01 E= -2856.96942149580 Delta-E= 0.000000000107 Rises=F Damp=F DIIS: error= 7.89D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96942149590 IErMin= 8 ErrMin= 7.89D-08 ErrMax= 7.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-04-0.201D-04 0.797D-03 0.986D-03 0.182D-01 0.886D-01 Coeff-Com: 0.283D+00 0.608D+00 Coeff: -0.679D-04-0.201D-04 0.797D-03 0.986D-03 0.182D-01 0.886D-01 Coeff: 0.283D+00 0.608D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.90D-09 MaxDP=4.31D-07 DE= 1.07D-10 OVMax= 6.70D-07 SCF Done: E(RB3LYP) = -2856.96942150 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0086 KE= 2.832503079744D+03 PE=-2.239264345438D+04 EE= 8.852663803179D+03 Leave Link 502 at Thu Mar 27 14:25:50 2014, MaxMem= 1048576000 cpu: 1448.2 (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 Thu Mar 27 14:25:50 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 14:25:50 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 Thu Mar 27 14:26:46 2014, MaxMem= 1048576000 cpu: 447.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.96930512D-01 1.54735227D-01-1.79497261D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238644 0.000198569 -0.000029975 2 6 -0.000269563 0.000340456 -0.000043491 3 6 0.000179065 -0.000015420 0.000017200 4 6 -0.000035029 -0.000092082 0.000093845 5 6 -0.000000480 -0.000033710 -0.000085035 6 1 0.000003212 -0.000041768 -0.000021284 7 1 0.000064496 -0.000015114 -0.000007906 8 1 -0.000002224 0.000002792 0.000047617 9 1 0.000006726 0.000014937 -0.000032517 10 8 0.000356793 -0.000265312 -0.000236626 11 8 -0.000035761 -0.000040280 0.000090896 12 8 -0.000079156 -0.000012730 0.000053667 13 1 -0.000043978 0.000013103 -0.000016217 14 8 0.000007666 0.000079193 -0.000030344 15 1 -0.000002196 0.000004729 -0.000018006 16 6 0.000446110 0.000054880 0.000429397 17 8 -0.000307512 -0.000119317 -0.000219961 18 8 -0.000226727 -0.000039280 -0.000135877 19 6 0.000224965 0.000154378 0.000139561 20 1 -0.000062933 -0.000057639 -0.000013270 21 1 0.000028690 0.000061099 0.000006738 22 1 -0.000071359 -0.000066933 -0.000010460 23 6 0.000136421 -0.000086500 -0.000001093 24 6 -0.000085802 -0.000151983 0.000061951 25 6 -0.000043128 0.000033678 -0.000007322 26 6 -0.000140906 -0.000240512 -0.000014508 27 6 -0.000005405 0.000154246 0.000148808 28 1 0.000021648 0.000057339 0.000018017 29 1 0.000001913 0.000030692 0.000027607 30 1 0.000046898 0.000015576 -0.000051854 31 1 -0.000028609 -0.000004113 -0.000040100 32 1 0.000010086 -0.000022643 -0.000004139 33 8 -0.000001680 0.000108779 -0.000087723 34 8 -0.000023139 0.000099734 -0.000108023 35 8 0.000116523 -0.000041059 0.000095627 36 1 -0.000081851 0.000039917 -0.000037231 37 8 0.000036886 0.000185458 -0.000166880 38 1 0.000085267 -0.000234499 0.000134460 39 6 -0.000156940 -0.000085927 0.000285158 40 8 -0.000156554 0.000003073 -0.000154196 41 8 0.000017519 0.000004195 -0.000191707 42 6 0.000129316 -0.000179820 -0.000230238 43 6 -0.000123181 0.000016012 0.000032155 44 6 0.000015936 0.000049305 -0.000003095 45 6 0.000054077 -0.000008041 0.000058448 46 6 0.000049847 -0.000157170 -0.000009880 47 1 -0.000015080 0.000139993 -0.000054953 48 1 -0.000027048 0.000007075 0.000050014 49 1 0.000018505 0.000007944 -0.000047968 50 1 -0.000035772 -0.000012986 -0.000015448 51 1 0.000006629 0.000032735 0.000019011 52 8 -0.000042538 0.000002263 0.000017081 53 8 0.000130606 0.000047868 -0.000024849 54 8 -0.000012695 0.000007369 -0.000001430 55 1 0.000002639 -0.000012236 -0.000003501 56 8 0.000125407 -0.000011786 0.000096759 57 1 0.000021813 0.000037265 -0.000014778 58 6 -0.000359090 0.000221352 0.000817412 59 8 0.000060539 0.000017034 -0.000223861 60 8 0.000255773 -0.000031409 -0.000160399 61 6 0.000009992 -0.000024725 -0.000031349 62 1 0.000010350 -0.000012617 0.000004854 63 1 -0.000009610 -0.000009643 -0.000011272 64 1 -0.000017437 0.000011779 0.000003823 65 6 -0.000024336 0.000079368 -0.000008135 66 6 -0.000123148 -0.000037267 -0.000077732 67 6 0.000066709 0.000009346 0.000035372 68 6 -0.000035624 -0.000102596 0.000010533 69 6 0.000008954 0.000059208 -0.000071433 70 1 -0.000014721 -0.000021596 0.000036148 71 1 -0.000021643 -0.000002652 -0.000014302 72 1 0.000009629 -0.000030044 0.000002486 73 1 0.000010142 -0.000001978 0.000032666 74 1 -0.000033268 0.000004839 0.000020065 75 8 0.000113493 -0.000050123 -0.000020837 76 8 0.000043626 -0.000027248 0.000065750 77 1 -0.000010352 -0.000012125 -0.000020331 78 8 -0.000004402 0.000018848 -0.000025823 79 1 0.000009217 0.000010709 -0.000019576 80 8 0.000059360 0.000030816 -0.000026946 81 1 0.000012158 0.000017449 0.000012713 82 6 -0.000107624 -0.000021003 0.000129858 83 8 0.000026174 -0.000019765 -0.000017867 84 8 0.000020578 0.000002747 -0.000077851 85 1 0.000048425 -0.000041326 -0.000115885 86 6 0.000002541 0.000019766 -0.000006726 87 1 -0.000005693 -0.000004590 -0.000007149 88 1 0.000008354 -0.000006567 -0.000006019 89 1 0.000001166 -0.000001779 0.000019683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817412 RMS 0.000112385 Leave Link 716 at Thu Mar 27 14:26:46 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. Internal Forces: Max 0.000530967 RMS 0.000091976 Search for a local minimum. Step number 39 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91976D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 33 34 35 36 37 38 39 DE= -1.62D-05 DEPred=-2.09D-05 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 6.63D-02 DXNew= 1.0942D+00 1.9879D-01 Trust test= 7.78D-01 RLast= 6.63D-02 DXMaxT set to 6.51D-01 ITU= 1 1 0 1 -1 1 0 -1 1 -1 1 1 1 1 1 1 0 1 0 0 ITU= 0 -1 0 -1 1 1 0 1 0 0 1 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00162 0.00236 0.00312 0.00349 0.00416 Eigenvalues --- 0.00536 0.00554 0.00592 0.00614 0.00693 Eigenvalues --- 0.00787 0.00802 0.00948 0.01056 0.01098 Eigenvalues --- 0.01265 0.01281 0.01302 0.01368 0.01399 Eigenvalues --- 0.01445 0.01466 0.01508 0.01529 0.01583 Eigenvalues --- 0.01650 0.01657 0.01708 0.01820 0.01880 Eigenvalues --- 0.02028 0.02139 0.02197 0.02254 0.02578 Eigenvalues --- 0.02761 0.02909 0.02988 0.03114 0.03231 Eigenvalues --- 0.03302 0.03453 0.03528 0.03604 0.03816 Eigenvalues --- 0.03963 0.03972 0.04134 0.04230 0.04318 Eigenvalues --- 0.04464 0.04547 0.04579 0.04638 0.04849 Eigenvalues --- 0.04861 0.04915 0.04962 0.05011 0.05107 Eigenvalues --- 0.05184 0.05246 0.05291 0.05329 0.05395 Eigenvalues --- 0.05463 0.05499 0.05543 0.05721 0.05841 Eigenvalues --- 0.05930 0.06047 0.06134 0.06269 0.06375 Eigenvalues --- 0.06507 0.06713 0.06768 0.06852 0.06914 Eigenvalues --- 0.06932 0.07010 0.07065 0.07121 0.07234 Eigenvalues --- 0.07517 0.07566 0.07608 0.07671 0.07929 Eigenvalues --- 0.08049 0.08705 0.08946 0.09443 0.09502 Eigenvalues --- 0.09648 0.09796 0.10235 0.10260 0.10271 Eigenvalues --- 0.10558 0.10672 0.10699 0.10727 0.10956 Eigenvalues --- 0.11606 0.12104 0.12466 0.12538 0.13132 Eigenvalues --- 0.14434 0.15734 0.15804 0.15875 0.15906 Eigenvalues --- 0.15957 0.15979 0.15989 0.15998 0.16000 Eigenvalues --- 0.16002 0.16009 0.16012 0.16015 0.16024 Eigenvalues --- 0.16038 0.16064 0.16093 0.16139 0.16322 Eigenvalues --- 0.16530 0.16725 0.16760 0.17124 0.17401 Eigenvalues --- 0.17557 0.18209 0.18398 0.18873 0.19087 Eigenvalues --- 0.19312 0.19909 0.20078 0.20268 0.20454 Eigenvalues --- 0.20555 0.21002 0.21218 0.21488 0.22213 Eigenvalues --- 0.22923 0.23644 0.24006 0.24106 0.24409 Eigenvalues --- 0.24767 0.24926 0.24992 0.25047 0.25099 Eigenvalues --- 0.25178 0.25596 0.25677 0.26037 0.26372 Eigenvalues --- 0.26862 0.27155 0.27449 0.27491 0.27669 Eigenvalues --- 0.27939 0.27974 0.28125 0.28286 0.28431 Eigenvalues --- 0.28943 0.29554 0.30180 0.30405 0.30440 Eigenvalues --- 0.30448 0.30578 0.30602 0.30628 0.30657 Eigenvalues --- 0.30735 0.30759 0.30809 0.30875 0.30910 Eigenvalues --- 0.30965 0.31013 0.31069 0.31153 0.31200 Eigenvalues --- 0.31282 0.31526 0.31646 0.31769 0.31797 Eigenvalues --- 0.31860 0.31922 0.31930 0.31941 0.31955 Eigenvalues --- 0.32095 0.32236 0.32795 0.33381 0.33671 Eigenvalues --- 0.35198 0.36509 0.37328 0.37584 0.38732 Eigenvalues --- 0.39105 0.39680 0.40014 0.40654 0.40808 Eigenvalues --- 0.40915 0.41136 0.41276 0.41532 0.41985 Eigenvalues --- 0.42129 0.42651 0.42974 0.43042 0.43152 Eigenvalues --- 0.43720 0.43787 0.43861 0.44076 0.44268 Eigenvalues --- 0.44490 0.46800 0.47262 0.48965 0.51559 Eigenvalues --- 0.51661 0.52178 0.53070 0.53145 0.53496 Eigenvalues --- 0.53683 0.53791 0.53868 0.54058 0.54102 Eigenvalues --- 0.54106 0.54198 0.54598 0.55891 0.62079 Eigenvalues --- 0.64919 0.81037 0.88029 0.90022 0.90483 Eigenvalues --- 0.91453 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-8.76432302D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.04D-04 SmlDif= 1.00D-05 RMS Error= 0.2795848558D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.73445 0.61481 -0.20000 -0.10158 -0.04768 Iteration 1 RMS(Cart)= 0.01415470 RMS(Int)= 0.00002291 Iteration 2 RMS(Cart)= 0.00007350 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 ITry= 1 IFail=0 DXMaxC= 5.74D-02 DCOld= 1.00D+10 DXMaxT= 6.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52989 -0.00004 -0.00004 -0.00040 -0.00044 2.52945 R2 2.59759 -0.00019 0.00003 0.00037 0.00040 2.59799 R3 2.83720 0.00000 -0.00015 0.00060 0.00045 2.83765 R4 2.88841 -0.00005 0.00013 -0.00028 -0.00015 2.88826 R5 2.06564 -0.00003 -0.00014 0.00016 0.00002 2.06567 R6 2.69305 0.00025 -0.00020 0.00079 0.00059 2.69364 R7 2.66950 0.00000 -0.00009 -0.00035 -0.00044 2.66906 R8 2.89809 -0.00003 -0.00009 0.00030 0.00020 2.89830 R9 2.07039 -0.00002 -0.00014 0.00012 -0.00002 2.07038 R10 2.67619 0.00009 -0.00006 -0.00013 -0.00020 2.67600 R11 2.83519 -0.00005 -0.00003 -0.00003 -0.00005 2.83514 R12 2.08711 -0.00005 -0.00002 -0.00011 -0.00012 2.08699 R13 2.68396 0.00009 -0.00011 0.00070 0.00059 2.68454 R14 2.04931 -0.00004 -0.00006 0.00026 0.00020 2.04951 R15 2.71867 0.00009 -0.00016 0.00013 -0.00003 2.71864 R16 1.83778 0.00003 0.00001 -0.00003 -0.00002 1.83776 R17 1.83834 0.00000 -0.00001 0.00006 0.00004 1.83838 R18 2.53406 -0.00010 -0.00025 -0.00004 -0.00028 2.53378 R19 2.29899 0.00007 0.00000 0.00001 0.00001 2.29900 R20 2.71797 0.00011 -0.00012 0.00026 0.00014 2.71811 R21 2.06279 -0.00005 -0.00009 0.00007 -0.00002 2.06278 R22 2.06233 0.00001 -0.00014 0.00010 -0.00004 2.06229 R23 2.06611 0.00001 -0.00006 0.00010 0.00004 2.06616 R24 2.90612 -0.00008 -0.00006 0.00077 0.00071 2.90683 R25 2.07586 -0.00003 -0.00008 -0.00012 -0.00020 2.07566 R26 2.71015 -0.00029 -0.00028 0.00043 0.00015 2.71030 R27 2.90888 -0.00023 -0.00028 -0.00012 -0.00040 2.90847 R28 2.88909 0.00002 0.00014 -0.00047 -0.00033 2.88876 R29 2.06715 -0.00001 -0.00012 -0.00001 -0.00013 2.06702 R30 2.71226 -0.00028 -0.00006 0.00006 0.00000 2.71225 R31 2.65592 -0.00025 -0.00012 0.00033 0.00021 2.65613 R32 2.94571 0.00007 0.00024 -0.00017 0.00006 2.94577 R33 2.06379 -0.00003 -0.00016 0.00013 -0.00004 2.06375 R34 2.68814 0.00001 0.00012 -0.00003 0.00009 2.68823 R35 2.95536 0.00025 -0.00047 0.00142 0.00095 2.95631 R36 2.08142 -0.00004 -0.00014 -0.00007 -0.00021 2.08121 R37 2.64842 0.00011 -0.00028 0.00020 -0.00008 2.64834 R38 2.06595 -0.00005 -0.00010 0.00002 -0.00008 2.06587 R39 2.71776 -0.00014 -0.00019 0.00000 -0.00019 2.71757 R40 1.83579 0.00000 0.00001 0.00002 0.00003 1.83582 R41 1.85120 0.00017 0.00011 0.00027 0.00038 1.85158 R42 2.52035 0.00011 0.00005 0.00080 0.00086 2.52121 R43 2.28707 -0.00011 -0.00012 -0.00008 -0.00020 2.28687 R44 1.86366 0.00005 0.00004 -0.00007 -0.00003 1.86363 R45 2.92125 0.00001 0.00000 -0.00062 -0.00062 2.92063 R46 2.07593 -0.00004 -0.00012 0.00023 0.00011 2.07604 R47 2.69649 -0.00004 -0.00015 0.00034 0.00019 2.69668 R48 2.88112 0.00018 -0.00002 0.00018 0.00016 2.88128 R49 2.92214 0.00007 0.00015 0.00024 0.00039 2.92253 R50 2.06555 -0.00002 -0.00012 0.00011 -0.00001 2.06554 R51 2.68980 -0.00003 -0.00014 0.00059 0.00045 2.69026 R52 2.65822 -0.00014 0.00011 -0.00049 -0.00038 2.65784 R53 2.88689 0.00008 -0.00005 0.00031 0.00026 2.88715 R54 2.07812 -0.00002 -0.00012 0.00013 0.00000 2.07813 R55 2.67956 0.00000 0.00007 -0.00020 -0.00012 2.67944 R56 2.94692 -0.00024 -0.00011 0.00023 0.00012 2.94703 R57 2.07068 -0.00002 -0.00016 0.00016 0.00001 2.07068 R58 2.67848 -0.00003 0.00007 -0.00004 0.00004 2.67852 R59 2.05540 -0.00002 -0.00013 0.00019 0.00006 2.05546 R60 2.71846 -0.00003 0.00002 -0.00022 -0.00019 2.71826 R61 1.84100 -0.00001 0.00003 -0.00003 0.00000 1.84100 R62 1.83809 0.00004 -0.00001 0.00016 0.00016 1.83824 R63 2.52557 0.00013 -0.00010 0.00037 0.00026 2.52583 R64 2.29550 0.00005 -0.00004 -0.00009 -0.00012 2.29537 R65 2.72731 -0.00004 0.00003 -0.00002 0.00001 2.72732 R66 2.05843 -0.00002 -0.00013 0.00012 -0.00002 2.05841 R67 2.06393 -0.00001 -0.00009 0.00006 -0.00003 2.06389 R68 2.06430 -0.00002 -0.00009 0.00008 -0.00002 2.06428 R69 2.94361 0.00005 -0.00007 0.00024 0.00017 2.94377 R70 2.06809 -0.00002 -0.00016 0.00019 0.00003 2.06813 R71 2.66571 -0.00010 0.00018 -0.00037 -0.00019 2.66552 R72 2.89989 0.00003 0.00004 -0.00017 -0.00013 2.89976 R73 2.93677 0.00007 0.00007 -0.00004 0.00003 2.93681 R74 2.06456 0.00000 -0.00020 0.00023 0.00003 2.06459 R75 2.73575 -0.00006 0.00005 0.00007 0.00012 2.73587 R76 2.60062 -0.00001 -0.00004 -0.00009 -0.00012 2.60050 R77 2.90307 0.00000 0.00000 0.00007 0.00007 2.90315 R78 2.07736 -0.00002 -0.00011 0.00003 -0.00008 2.07728 R79 2.69231 0.00003 -0.00003 0.00010 0.00007 2.69238 R80 2.89296 -0.00007 -0.00002 -0.00005 -0.00007 2.89289 R81 2.07163 -0.00002 -0.00015 0.00010 -0.00005 2.07158 R82 2.67351 0.00008 -0.00001 0.00021 0.00020 2.67371 R83 2.07262 -0.00003 -0.00011 0.00009 -0.00003 2.07260 R84 1.84223 0.00000 0.00001 -0.00003 -0.00001 1.84222 R85 1.83613 0.00002 0.00001 0.00000 0.00001 1.83614 R86 1.84983 0.00001 -0.00002 0.00005 0.00004 1.84987 R87 2.54769 0.00002 -0.00005 -0.00010 -0.00015 2.54754 R88 2.28774 -0.00008 -0.00005 0.00011 0.00005 2.28780 R89 2.72169 -0.00001 0.00001 0.00005 0.00006 2.72175 R90 2.06651 -0.00001 -0.00009 0.00007 -0.00002 2.06650 R91 2.06465 -0.00001 -0.00011 0.00007 -0.00004 2.06462 R92 2.05967 -0.00002 -0.00012 0.00009 -0.00003 2.05963 A1 2.17743 0.00014 0.00002 0.00028 0.00029 2.17772 A2 2.17988 -0.00001 0.00003 0.00064 0.00067 2.18054 A3 1.91807 -0.00013 -0.00021 -0.00046 -0.00066 1.91740 A4 1.95404 -0.00006 -0.00006 0.00011 0.00005 1.95410 A5 1.94592 -0.00005 0.00015 -0.00154 -0.00140 1.94452 A6 1.86891 0.00015 -0.00035 0.00060 0.00025 1.86916 A7 1.83041 0.00007 -0.00010 -0.00010 -0.00020 1.83021 A8 1.92566 -0.00004 -0.00007 0.00070 0.00063 1.92628 A9 1.94027 -0.00007 0.00044 0.00024 0.00068 1.94096 A10 1.92926 0.00005 0.00026 -0.00018 0.00007 1.92933 A11 1.88102 0.00000 -0.00029 -0.00037 -0.00065 1.88037 A12 1.96897 -0.00007 0.00038 0.00033 0.00071 1.96968 A13 1.87795 -0.00002 0.00011 -0.00030 -0.00019 1.87777 A14 1.94564 0.00001 -0.00041 0.00051 0.00010 1.94573 A15 1.85606 0.00004 -0.00007 -0.00006 -0.00013 1.85594 A16 1.91401 0.00000 0.00001 0.00037 0.00037 1.91437 A17 1.89030 0.00001 -0.00008 0.00041 0.00033 1.89063 A18 1.93283 0.00001 -0.00014 -0.00014 -0.00027 1.93256 A19 1.89609 -0.00003 0.00039 -0.00003 0.00036 1.89645 A20 1.90895 0.00002 -0.00023 -0.00009 -0.00032 1.90862 A21 1.92123 -0.00001 0.00007 -0.00051 -0.00044 1.92079 A22 2.11475 -0.00005 0.00018 -0.00010 0.00007 2.11481 A23 2.10420 0.00001 -0.00002 -0.00014 -0.00016 2.10405 A24 2.06156 0.00003 -0.00017 0.00028 0.00011 2.06168 A25 2.05098 -0.00008 -0.00008 -0.00131 -0.00140 2.04958 A26 2.02006 0.00024 -0.00009 0.00077 0.00068 2.02074 A27 1.88388 0.00005 0.00015 0.00056 0.00070 1.88458 A28 1.84324 0.00002 -0.00032 0.00042 0.00010 1.84334 A29 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0.99825 0.00005 -0.00037 -0.00150 -0.00187 0.99638 D156 -1.06631 -0.00004 -0.00061 -0.00165 -0.00226 -1.06857 D157 1.01305 -0.00001 -0.00067 -0.00105 -0.00172 1.01132 D158 3.10160 0.00004 -0.00033 -0.00169 -0.00202 3.09958 D159 0.85412 0.00000 0.00061 0.00000 0.00062 0.85474 D160 2.95696 0.00001 0.00082 0.00036 0.00118 2.95814 D161 -1.24763 0.00001 0.00065 -0.00007 0.00057 -1.24705 D162 -2.57597 0.00004 0.00036 0.00717 0.00752 -2.56845 D163 -0.48523 0.00000 0.00023 0.00620 0.00643 -0.47880 D164 1.59629 -0.00002 0.00029 0.00650 0.00678 1.60307 D165 1.61026 0.00003 0.00032 0.00709 0.00742 1.61768 D166 -2.58218 -0.00001 0.00020 0.00612 0.00632 -2.57586 D167 -0.50066 -0.00004 0.00025 0.00642 0.00668 -0.49398 D168 -0.51654 0.00010 0.00014 0.00795 0.00809 -0.50845 D169 1.57420 0.00006 0.00002 0.00698 0.00700 1.58120 D170 -2.62746 0.00003 0.00007 0.00728 0.00735 -2.62011 D171 2.57390 -0.00009 -0.00040 -0.00786 -0.00827 2.56564 D172 0.47429 0.00002 -0.00030 -0.00827 -0.00856 0.46573 D173 -1.62861 0.00002 -0.00023 -0.00817 -0.00841 -1.63702 D174 2.73750 -0.00003 -0.00193 -0.00207 -0.00400 2.73350 D175 -1.48947 -0.00002 -0.00207 -0.00200 -0.00408 -1.49355 D176 0.65662 -0.00004 -0.00210 -0.00192 -0.00402 0.65260 D177 3.08421 0.00014 0.00097 0.00281 0.00377 3.08798 D178 0.01496 -0.00013 -0.00106 -0.00338 -0.00444 0.01052 D179 -3.10920 0.00000 -0.00002 -0.00032 -0.00034 -3.10953 D180 -1.01848 -0.00001 -0.00001 -0.00037 -0.00038 -1.01886 D181 1.09043 -0.00001 -0.00002 -0.00020 -0.00022 1.09021 D182 -2.56181 -0.00002 -0.00107 0.00118 0.00011 -2.56169 D183 1.60412 0.00001 -0.00081 0.00126 0.00045 1.60457 D184 -0.49596 -0.00001 -0.00080 0.00092 0.00012 -0.49584 D185 1.68414 -0.00003 -0.00116 0.00120 0.00004 1.68418 D186 -0.43312 0.00000 -0.00090 0.00127 0.00037 -0.43274 D187 -2.53320 -0.00002 -0.00089 0.00093 0.00004 -2.53316 D188 -0.51659 -0.00002 -0.00126 0.00136 0.00011 -0.51649 D189 -2.63385 0.00001 -0.00100 0.00144 0.00044 -2.63341 D190 1.54925 -0.00001 -0.00099 0.00110 0.00011 1.54936 D191 -0.68497 -0.00002 0.00062 -0.00080 -0.00018 -0.68516 D192 -2.74396 -0.00004 0.00055 -0.00080 -0.00025 -2.74422 D193 1.48720 0.00000 0.00078 -0.00101 -0.00024 1.48696 D194 -1.40658 0.00001 -0.00071 0.00348 0.00277 -1.40380 D195 1.70363 -0.00002 -0.00150 0.00135 -0.00014 1.70349 D196 0.63746 0.00003 -0.00070 0.00349 0.00279 0.64025 D197 -2.53552 0.00000 -0.00149 0.00136 -0.00013 -2.53564 D198 2.66612 0.00001 -0.00072 0.00352 0.00280 2.66892 D199 -0.50686 -0.00002 -0.00150 0.00139 -0.00011 -0.50697 D200 1.70860 0.00001 -0.00080 0.00080 0.00001 1.70861 D201 -0.39357 0.00001 -0.00074 0.00073 -0.00002 -0.39359 D202 -2.47161 -0.00001 -0.00087 0.00083 -0.00005 -2.47166 D203 -0.37004 0.00000 -0.00076 0.00090 0.00014 -0.36989 D204 -2.47221 0.00001 -0.00070 0.00082 0.00012 -2.47210 D205 1.73293 -0.00001 -0.00083 0.00092 0.00009 1.73302 D206 -2.46724 -0.00002 -0.00085 0.00085 0.00000 -2.46724 D207 1.71377 -0.00002 -0.00080 0.00077 -0.00003 1.71375 D208 -0.36427 -0.00004 -0.00093 0.00087 -0.00006 -0.36432 D209 1.12706 0.00001 0.00026 -0.00038 -0.00012 1.12693 D210 -0.97987 -0.00001 0.00030 -0.00043 -0.00013 -0.98000 D211 -3.01878 0.00003 0.00022 -0.00014 0.00009 -3.01869 D212 0.59252 0.00001 0.00053 -0.00130 -0.00077 0.59175 D213 2.72794 0.00002 0.00051 -0.00118 -0.00067 2.72727 D214 -1.51442 0.00000 0.00064 -0.00155 -0.00091 -1.51534 D215 -0.69036 0.00001 0.00050 -0.00036 0.00014 -0.69022 D216 1.31759 -0.00001 0.00070 -0.00033 0.00037 1.31796 D217 -2.96390 -0.00001 0.00062 -0.00014 0.00047 -2.96342 D218 1.40531 0.00001 0.00049 -0.00027 0.00022 1.40553 D219 -2.86992 -0.00001 0.00070 -0.00024 0.00046 -2.86947 D220 -0.86823 -0.00002 0.00061 -0.00005 0.00056 -0.86767 D221 -2.78098 0.00000 0.00051 -0.00044 0.00007 -2.78091 D222 -0.77302 -0.00002 0.00071 -0.00041 0.00030 -0.77272 D223 1.22867 -0.00002 0.00063 -0.00022 0.00040 1.22908 D224 -2.82729 0.00001 0.00045 -0.00048 -0.00003 -2.82732 D225 -0.70582 0.00000 0.00041 -0.00036 0.00005 -0.70576 D226 1.38801 -0.00001 0.00035 -0.00046 -0.00011 1.38790 D227 -0.94710 -0.00002 0.00041 -0.00051 -0.00010 -0.94720 D228 1.11086 -0.00001 0.00039 -0.00079 -0.00040 1.11045 D229 -3.07641 0.00000 0.00037 -0.00048 -0.00011 -3.07652 D230 -2.95799 -0.00002 0.00036 -0.00073 -0.00037 -2.95836 D231 -0.90002 -0.00001 0.00035 -0.00102 -0.00068 -0.90070 D232 1.19590 0.00000 0.00033 -0.00071 -0.00038 1.19552 D233 1.28829 -0.00003 0.00040 -0.00085 -0.00044 1.28785 D234 -2.93694 -0.00002 0.00039 -0.00114 -0.00075 -2.93768 D235 -0.84101 -0.00001 0.00037 -0.00082 -0.00045 -0.84147 D236 1.16622 -0.00001 0.00093 -0.00111 -0.00018 1.16604 D237 -1.05610 -0.00001 0.00101 -0.00097 0.00004 -1.05606 D238 -3.10226 -0.00002 0.00088 -0.00091 -0.00004 -3.10230 D239 3.09086 -0.00003 -0.00019 -0.00072 -0.00092 3.08994 D240 -0.01995 0.00001 0.00058 0.00137 0.00195 -0.01800 D241 -1.05923 -0.00001 -0.00005 -0.00107 -0.00112 -1.06035 D242 1.04636 0.00000 -0.00005 -0.00104 -0.00109 1.04527 D243 3.13582 0.00000 -0.00005 -0.00101 -0.00106 3.13476 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.057435 0.001800 NO RMS Displacement 0.014158 0.001200 NO Predicted change in Energy=-1.790270D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 14:26:47 2014, MaxMem= 1048576000 cpu: 2.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.880692 -0.440719 -0.239073 2 6 0 5.428628 0.589655 1.360098 3 6 0 5.612091 1.883741 0.567829 4 6 0 5.654916 1.591853 -0.937244 5 6 0 6.575794 0.437435 -1.202161 6 1 0 6.579883 2.313160 0.849447 7 1 0 4.637679 1.315117 -1.266352 8 1 0 6.931663 0.289514 -2.215934 9 1 0 5.500524 0.756550 2.437991 10 8 0 6.458584 -0.350895 1.066235 11 8 0 4.156369 0.075175 1.026100 12 8 0 4.636602 2.862000 0.878807 13 1 0 3.780801 2.411169 0.979381 14 8 0 6.107178 2.729795 -1.657414 15 1 0 5.542830 3.466192 -1.364798 16 6 0 7.579524 -1.751294 -0.460169 17 8 0 8.683114 -1.815787 -1.218936 18 8 0 7.128255 -2.775367 0.016997 19 6 0 9.477493 -0.666111 -1.559659 20 1 0 9.373791 0.132284 -0.822539 21 1 0 10.508814 -1.021970 -1.586400 22 1 0 9.195511 -0.293379 -2.548091 23 6 0 2.425140 -0.587411 2.570721 24 6 0 1.452561 -0.844550 0.347842 25 6 0 1.991106 -2.274977 0.321965 26 6 0 3.420719 -2.288808 0.943238 27 6 0 3.697599 -1.028164 1.827264 28 1 0 2.211768 -1.318468 3.362236 29 1 0 2.081267 -2.635024 -0.705117 30 1 0 3.446661 -3.160894 1.615337 31 1 0 4.458711 -1.263303 2.575949 32 1 0 2.168668 -0.172167 -0.133337 33 8 0 1.270010 -0.488992 1.726331 34 8 0 0.246951 -0.614059 -0.336987 35 8 0 1.103206 -3.166873 0.985138 36 1 0 0.854067 -2.757797 1.830328 37 8 0 4.327042 -2.414709 -0.118252 38 1 0 5.231949 -2.606110 0.205084 39 6 0 2.667279 0.771936 3.250697 40 8 0 1.863908 1.767109 2.870936 41 8 0 3.564595 0.911800 4.050538 42 6 0 -1.970663 0.257148 0.154523 43 6 0 -3.572487 -0.821483 -1.258631 44 6 0 -3.137775 -2.100627 -0.505910 45 6 0 -1.612351 -2.183441 -0.484929 46 6 0 -1.015051 -0.952631 0.263663 47 1 0 -2.698584 0.163418 0.971991 48 1 0 -3.532664 -2.961435 -1.064842 49 1 0 -1.296388 -3.091002 0.041557 50 1 0 -0.880720 -1.182799 1.318213 51 1 0 -3.606011 -0.995659 -2.337181 52 8 0 -2.655071 0.255151 -1.097665 53 8 0 -4.847253 -0.489486 -0.765779 54 8 0 -3.586062 -2.115625 0.839173 55 1 0 -4.534834 -1.894496 0.833675 56 8 0 -1.194995 -2.223736 -1.838903 57 1 0 -0.340094 -1.760676 -1.870133 58 6 0 -1.277813 1.600466 0.355002 59 8 0 -1.708781 2.533961 -0.499038 60 8 0 -0.474325 1.817785 1.239635 61 6 0 -1.149886 3.853536 -0.327900 62 1 0 -1.640267 4.469262 -1.080832 63 1 0 -1.356531 4.224620 0.678292 64 1 0 -0.069997 3.828864 -0.490693 65 6 0 -7.194710 -0.043629 -1.117629 66 6 0 -6.734868 1.494495 0.687428 67 6 0 -5.609514 2.233096 -0.089260 68 6 0 -5.531131 1.753620 -1.546695 69 6 0 -5.747186 0.239801 -1.618644 70 1 0 -7.858040 -0.042164 -1.988097 71 1 0 -4.649907 2.037804 0.410107 72 1 0 -6.376324 2.211614 -2.073591 73 1 0 -5.626701 -0.117690 -2.648494 74 1 0 -6.325154 0.664985 1.268531 75 8 0 -7.692450 0.955306 -0.255082 76 8 0 -7.402627 2.330512 1.552814 77 1 0 -7.423374 3.208795 1.130274 78 8 0 -5.887601 3.630162 -0.061468 79 1 0 -5.358896 4.029022 -0.772435 80 8 0 -4.373330 2.241547 -2.197285 81 1 0 -3.590593 1.827624 -1.779853 82 6 0 -7.247312 -1.440176 -0.483956 83 8 0 -7.346277 -2.378150 -1.447169 84 8 0 -7.173579 -1.684121 0.699569 85 1 0 1.147380 1.432593 2.281647 86 6 0 -7.337707 -3.743042 -0.987355 87 1 0 -6.402518 -3.964781 -0.465733 88 1 0 -8.175098 -3.920707 -0.308479 89 1 0 -7.431515 -4.354248 -1.884871 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1231357 0.0245330 0.0229226 Leave Link 202 at Thu Mar 27 14:26:47 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7852.3090487565 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 14:26:47 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= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 752 752 752 752 752 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 14:26:49 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 14:26:49 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= 0.000609 -0.000094 0.000045 Rot= 1.000000 0.000134 0.000063 0.000018 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= -2856.86310915540 Leave Link 401 at Thu Mar 27 14:26:55 2014, MaxMem= 1048576000 cpu: 45.0 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.96862099564 DIIS: error= 2.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96862099564 IErMin= 1 ErrMin= 2.80D-04 ErrMax= 2.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-04 BMatP= 3.65D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.402 Goal= None Shift= 0.000 RMSDP=4.47D-05 MaxDP=2.30D-03 OVMax= 2.58D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.47D-05 CP: 1.00D+00 E= -2856.96925434222 Delta-E= -0.000633346583 Rises=F Damp=F DIIS: error= 3.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96925434222 IErMin= 2 ErrMin= 3.82D-05 ErrMax= 3.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-06 BMatP= 3.65D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-01 0.105D+01 Coeff: -0.536D-01 0.105D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=8.00D-06 MaxDP=5.34D-04 DE=-6.33D-04 OVMax= 7.29D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96940814986 Delta-E= -0.000153807636 Rises=F Damp=F DIIS: error= 7.78D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96940814986 IErMin= 1 ErrMin= 7.78D-05 ErrMax= 7.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-05 BMatP= 2.32D-05 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=8.00D-06 MaxDP=5.34D-04 DE=-1.54D-04 OVMax= 1.70D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.70D-05 CP: 1.00D+00 E= -2856.96937530694 Delta-E= 0.000032842912 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96940814986 IErMin= 1 ErrMin= 7.78D-05 ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-05 BMatP= 2.32D-05 IDIUse=3 WtCom= 4.30D-01 WtEn= 5.70D-01 Coeff-Com: 0.643D+00 0.357D+00 Coeff-En: 0.715D+00 0.285D+00 Coeff: 0.684D+00 0.316D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=8.23D-06 MaxDP=8.61D-04 DE= 3.28D-05 OVMax= 1.21D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.36D-06 CP: 1.00D+00 8.63D-01 E= -2856.96942671269 Delta-E= -0.000051405752 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96942671269 IErMin= 3 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-07 BMatP= 2.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D+00 0.667D-01 0.802D+00 Coeff: 0.131D+00 0.667D-01 0.802D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=1.92D-04 DE=-5.14D-05 OVMax= 1.58D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.97D-06 CP: 1.00D+00 8.61D-01 1.00D+00 E= -2856.96942648012 Delta-E= 0.000000232572 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2856.96942671269 IErMin= 3 ErrMin= 1.29D-05 ErrMax= 1.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-07 BMatP= 6.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02-0.496D-02 0.554D+00 0.452D+00 Coeff: -0.114D-02-0.496D-02 0.554D+00 0.452D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=1.08D-04 DE= 2.33D-07 OVMax= 9.82D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.45D-07 CP: 1.00D+00 8.67D-01 1.02D+00 4.81D-01 E= -2856.96942720582 Delta-E= -0.000000725695 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96942720582 IErMin= 5 ErrMin= 1.58D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-09 BMatP= 6.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-02-0.362D-02 0.281D+00 0.240D+00 0.486D+00 Coeff: -0.274D-02-0.362D-02 0.281D+00 0.240D+00 0.486D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=1.23D-05 DE=-7.26D-07 OVMax= 2.37D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.93D-08 CP: 1.00D+00 8.67D-01 1.02D+00 4.74D-01 5.92D-01 E= -2856.96942721312 Delta-E= -0.000000007307 Rises=F Damp=F DIIS: error= 8.45D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96942721312 IErMin= 6 ErrMin= 8.45D-07 ErrMax= 8.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 9.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-02-0.167D-02 0.115D+00 0.100D+00 0.297D+00 0.490D+00 Coeff: -0.153D-02-0.167D-02 0.115D+00 0.100D+00 0.297D+00 0.490D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.34D-08 MaxDP=4.87D-06 DE=-7.31D-09 OVMax= 1.15D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.20D-08 CP: 1.00D+00 8.67D-01 1.02D+00 4.75D-01 6.46D-01 CP: 7.13D-01 E= -2856.96942721363 Delta-E= -0.000000000507 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96942721363 IErMin= 7 ErrMin= 1.97D-07 ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-03-0.538D-03 0.330D-01 0.293D-01 0.114D+00 0.283D+00 Coeff-Com: 0.541D+00 Coeff: -0.542D-03-0.538D-03 0.330D-01 0.293D-01 0.114D+00 0.283D+00 Coeff: 0.541D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=1.23D-06 DE=-5.07D-10 OVMax= 2.65D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.51D-09 CP: 1.00D+00 8.67D-01 1.02D+00 4.76D-01 6.57D-01 CP: 7.56D-01 6.99D-01 E= -2856.96942721395 Delta-E= -0.000000000320 Rises=F Damp=F DIIS: error= 5.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96942721395 IErMin= 8 ErrMin= 5.34D-08 ErrMax= 5.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-12 BMatP= 1.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-04-0.221D-04-0.781D-03-0.371D-03 0.124D-01 0.646D-01 Coeff-Com: 0.258D+00 0.667D+00 Coeff: -0.410D-04-0.221D-04-0.781D-03-0.371D-03 0.124D-01 0.646D-01 Coeff: 0.258D+00 0.667D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.27D-09 MaxDP=5.37D-07 DE=-3.20D-10 OVMax= 5.80D-07 SCF Done: E(RB3LYP) = -2856.96942721 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0086 KE= 2.832504717577D+03 PE=-2.239623220212D+04 EE= 8.854449008571D+03 Leave Link 502 at Thu Mar 27 14:29:58 2014, MaxMem= 1048576000 cpu: 1451.7 (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 Thu Mar 27 14:29:58 2014, MaxMem= 1048576000 cpu: 4.4 (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 Thu Mar 27 14:29:58 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 Thu Mar 27 14:30:55 2014, MaxMem= 1048576000 cpu: 452.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.79450623D-01 1.55947145D-01-1.79056468D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008950 -0.000139260 0.000573226 2 6 -0.000017993 0.000351263 -0.000037833 3 6 0.000192554 0.000000916 -0.000001582 4 6 0.000006825 0.000073445 0.000049728 5 6 -0.000077931 0.000032554 -0.000272216 6 1 0.000003604 -0.000020559 -0.000031915 7 1 0.000036813 -0.000048380 0.000009791 8 1 -0.000039092 0.000020309 0.000104877 9 1 -0.000012088 0.000020813 -0.000056760 10 8 -0.000009071 -0.000238567 -0.000406938 11 8 -0.000032310 -0.000097722 0.000174053 12 8 -0.000103692 0.000031354 0.000019432 13 1 -0.000056014 -0.000001813 0.000031734 14 8 -0.000038436 0.000002684 -0.000002400 15 1 0.000013382 -0.000027858 0.000002280 16 6 -0.000017694 -0.000021063 0.000044804 17 8 -0.000078316 0.000000171 -0.000081419 18 8 -0.000219047 0.000005567 -0.000044112 19 6 0.000234719 0.000141851 0.000090600 20 1 -0.000013364 -0.000091011 -0.000052919 21 1 0.000058998 0.000038246 -0.000048193 22 1 0.000009320 -0.000036765 -0.000002525 23 6 0.000188657 -0.000055616 -0.000037458 24 6 -0.000158768 0.000000467 0.000044847 25 6 -0.000101510 0.000026267 -0.000017847 26 6 -0.000204819 -0.000167348 0.000143676 27 6 -0.000124762 0.000122605 0.000078427 28 1 -0.000046271 0.000052571 0.000000912 29 1 0.000010633 0.000016726 0.000000050 30 1 0.000068887 0.000028287 -0.000034174 31 1 0.000000892 0.000014855 -0.000016507 32 1 0.000033974 -0.000050013 -0.000001389 33 8 0.000003516 -0.000120796 -0.000133037 34 8 0.000100660 0.000105295 0.000095177 35 8 0.000077238 0.000003629 0.000012252 36 1 0.000007067 0.000016507 0.000010374 37 8 0.000316559 -0.000043114 -0.000097989 38 1 -0.000020557 0.000078844 0.000003418 39 6 -0.000100237 0.000263591 0.000008913 40 8 0.000219688 -0.000249232 0.000191127 41 8 0.000034564 -0.000026971 -0.000034529 42 6 -0.000165921 0.000040354 0.000028002 43 6 -0.000020204 -0.000046920 -0.000022899 44 6 0.000049911 0.000026791 -0.000146412 45 6 0.000058244 -0.000004137 -0.000105637 46 6 0.000027012 -0.000018723 -0.000035491 47 1 0.000044005 0.000027942 -0.000028008 48 1 -0.000062871 0.000022573 0.000060878 49 1 0.000005355 -0.000009527 -0.000034352 50 1 -0.000008185 0.000042860 -0.000011236 51 1 0.000031318 -0.000007662 0.000020447 52 8 -0.000093372 -0.000025320 0.000117931 53 8 0.000202030 0.000081813 0.000079627 54 8 -0.000071673 -0.000016861 0.000061594 55 1 -0.000012655 -0.000055736 -0.000044023 56 8 -0.000044013 -0.000053187 0.000079047 57 1 -0.000044723 0.000019244 0.000008454 58 6 0.000377764 -0.000118729 -0.000247077 59 8 -0.000119150 0.000029510 0.000121041 60 8 -0.000221968 0.000107664 -0.000006520 61 6 0.000008949 0.000000589 -0.000039744 62 1 0.000004856 -0.000000934 0.000011586 63 1 -0.000004529 0.000005937 -0.000007099 64 1 -0.000013466 -0.000007352 0.000011762 65 6 -0.000147141 0.000092152 -0.000076750 66 6 -0.000105707 -0.000132319 -0.000106180 67 6 0.000016565 0.000025756 0.000019645 68 6 0.000014212 -0.000106670 0.000021280 69 6 -0.000041470 0.000021217 -0.000052169 70 1 -0.000013071 -0.000007249 0.000026853 71 1 0.000011168 -0.000018665 -0.000005849 72 1 0.000006415 -0.000017214 0.000000257 73 1 0.000005032 -0.000000124 0.000034384 74 1 -0.000018234 0.000010632 -0.000001097 75 8 0.000111071 0.000045504 0.000018189 76 8 0.000053567 0.000027680 0.000058341 77 1 -0.000037735 0.000008456 -0.000014820 78 8 -0.000003310 -0.000009476 -0.000013799 79 1 0.000002252 0.000021285 -0.000011154 80 8 0.000034365 -0.000003420 0.000038599 81 1 -0.000008863 0.000000302 -0.000063311 82 6 0.000290113 -0.000036168 0.000182701 83 8 -0.000106840 -0.000057357 -0.000039452 84 8 -0.000132370 0.000008786 -0.000095298 85 1 -0.000026407 0.000055657 -0.000068335 86 6 0.000014484 0.000033016 -0.000015836 87 1 -0.000001875 0.000000194 0.000001350 88 1 0.000003956 -0.000006378 -0.000000540 89 1 -0.000002415 -0.000008518 0.000013169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573226 RMS 0.000097141 Leave Link 716 at Thu Mar 27 14:30:55 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 0.000500600 RMS 0.000086254 Search for a local minimum. Step number 40 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .86254D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 33 34 35 36 37 38 39 40 DE= -5.72D-06 DEPred=-1.79D-05 R= 3.19D-01 Trust test= 3.19D-01 RLast= 6.83D-02 DXMaxT set to 6.51D-01 ITU= 0 1 1 0 1 -1 1 0 -1 1 -1 1 1 1 1 1 1 0 1 0 ITU= 0 0 -1 0 -1 1 1 0 1 0 0 1 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00146 0.00237 0.00312 0.00352 0.00454 Eigenvalues --- 0.00508 0.00567 0.00592 0.00615 0.00698 Eigenvalues --- 0.00786 0.00863 0.00947 0.01086 0.01145 Eigenvalues --- 0.01256 0.01280 0.01303 0.01367 0.01390 Eigenvalues --- 0.01441 0.01469 0.01505 0.01529 0.01585 Eigenvalues --- 0.01651 0.01668 0.01708 0.01828 0.01890 Eigenvalues --- 0.02029 0.02142 0.02197 0.02231 0.02586 Eigenvalues --- 0.02741 0.02918 0.02989 0.03204 0.03238 Eigenvalues --- 0.03368 0.03467 0.03601 0.03770 0.03808 Eigenvalues --- 0.03968 0.04036 0.04137 0.04270 0.04338 Eigenvalues --- 0.04473 0.04550 0.04580 0.04642 0.04826 Eigenvalues --- 0.04860 0.04939 0.04981 0.05011 0.05112 Eigenvalues --- 0.05189 0.05250 0.05302 0.05331 0.05401 Eigenvalues --- 0.05468 0.05501 0.05545 0.05726 0.05841 Eigenvalues --- 0.05950 0.06050 0.06119 0.06279 0.06400 Eigenvalues --- 0.06510 0.06690 0.06785 0.06891 0.06901 Eigenvalues --- 0.06928 0.07013 0.07018 0.07127 0.07242 Eigenvalues --- 0.07526 0.07565 0.07612 0.07672 0.07928 Eigenvalues --- 0.08048 0.08728 0.08939 0.09447 0.09528 Eigenvalues --- 0.09653 0.09821 0.10236 0.10260 0.10274 Eigenvalues --- 0.10554 0.10672 0.10711 0.10727 0.10963 Eigenvalues --- 0.11610 0.12111 0.12473 0.12536 0.13144 Eigenvalues --- 0.14427 0.15681 0.15783 0.15876 0.15943 Eigenvalues --- 0.15958 0.15978 0.15993 0.15999 0.16001 Eigenvalues --- 0.16006 0.16012 0.16012 0.16024 0.16030 Eigenvalues --- 0.16043 0.16086 0.16102 0.16140 0.16323 Eigenvalues --- 0.16507 0.16652 0.16790 0.17216 0.17462 Eigenvalues --- 0.17682 0.18223 0.18390 0.18938 0.19226 Eigenvalues --- 0.19304 0.19930 0.20058 0.20282 0.20528 Eigenvalues --- 0.20686 0.21045 0.21302 0.21481 0.22201 Eigenvalues --- 0.22838 0.23730 0.24009 0.24214 0.24481 Eigenvalues --- 0.24738 0.24922 0.24991 0.25042 0.25096 Eigenvalues --- 0.25184 0.25572 0.25735 0.26056 0.26379 Eigenvalues --- 0.27069 0.27223 0.27452 0.27502 0.27657 Eigenvalues --- 0.27911 0.28086 0.28122 0.28289 0.28427 Eigenvalues --- 0.29010 0.29756 0.30196 0.30413 0.30440 Eigenvalues --- 0.30458 0.30579 0.30600 0.30626 0.30649 Eigenvalues --- 0.30728 0.30760 0.30797 0.30877 0.30908 Eigenvalues --- 0.30965 0.31015 0.31074 0.31168 0.31200 Eigenvalues --- 0.31283 0.31551 0.31657 0.31769 0.31797 Eigenvalues --- 0.31855 0.31922 0.31930 0.31946 0.31957 Eigenvalues --- 0.32148 0.32255 0.32822 0.33383 0.33717 Eigenvalues --- 0.35209 0.36484 0.37338 0.37591 0.38698 Eigenvalues --- 0.39154 0.39722 0.40070 0.40660 0.40851 Eigenvalues --- 0.40934 0.41131 0.41250 0.41541 0.42007 Eigenvalues --- 0.42326 0.42708 0.42951 0.43066 0.43144 Eigenvalues --- 0.43750 0.43794 0.43860 0.44083 0.44205 Eigenvalues --- 0.44481 0.46696 0.47324 0.48983 0.51562 Eigenvalues --- 0.51728 0.52179 0.53079 0.53151 0.53498 Eigenvalues --- 0.53686 0.53814 0.53872 0.54077 0.54099 Eigenvalues --- 0.54107 0.54211 0.54859 0.55917 0.62556 Eigenvalues --- 0.74481 0.80858 0.88105 0.90050 0.90510 Eigenvalues --- 0.91809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-5.69083616D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.40D-05 SmlDif= 1.00D-05 RMS Error= 0.1690448809D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.62171 0.36463 0.01500 0.01403 -0.01537 Iteration 1 RMS(Cart)= 0.00746182 RMS(Int)= 0.00000829 Iteration 2 RMS(Cart)= 0.00002076 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 ITry= 1 IFail=0 DXMaxC= 4.15D-02 DCOld= 1.00D+10 DXMaxT= 6.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52945 0.00020 0.00016 -0.00006 0.00010 2.52955 R2 2.59799 -0.00032 -0.00013 -0.00033 -0.00045 2.59754 R3 2.83765 -0.00003 -0.00020 0.00031 0.00011 2.83776 R4 2.88826 -0.00006 0.00007 -0.00014 -0.00007 2.88819 R5 2.06567 -0.00005 -0.00002 -0.00009 -0.00011 2.06556 R6 2.69364 0.00009 -0.00024 0.00062 0.00038 2.69402 R7 2.66906 -0.00011 0.00018 -0.00015 0.00003 2.66909 R8 2.89830 -0.00005 -0.00008 -0.00003 -0.00011 2.89819 R9 2.07038 -0.00001 0.00000 -0.00005 -0.00005 2.07033 R10 2.67600 0.00014 0.00007 0.00017 0.00024 2.67624 R11 2.83514 0.00002 0.00002 -0.00001 0.00000 2.83514 R12 2.08699 -0.00002 0.00005 -0.00012 -0.00007 2.08691 R13 2.68454 -0.00003 -0.00023 0.00021 -0.00002 2.68452 R14 2.04951 -0.00011 -0.00008 -0.00008 -0.00016 2.04935 R15 2.71864 -0.00009 0.00001 -0.00015 -0.00014 2.71850 R16 1.83776 0.00005 0.00001 0.00005 0.00006 1.83782 R17 1.83838 -0.00003 -0.00002 -0.00001 -0.00003 1.83835 R18 2.53378 0.00023 0.00008 0.00004 0.00012 2.53390 R19 2.29900 0.00006 0.00000 -0.00004 -0.00004 2.29896 R20 2.71811 0.00021 -0.00008 0.00039 0.00030 2.71841 R21 2.06278 -0.00010 0.00001 -0.00016 -0.00016 2.06262 R22 2.06229 0.00004 0.00001 0.00003 0.00004 2.06233 R23 2.06616 -0.00001 -0.00001 -0.00003 -0.00005 2.06611 R24 2.90683 -0.00019 -0.00026 -0.00013 -0.00039 2.90644 R25 2.07566 -0.00002 0.00008 -0.00010 -0.00002 2.07564 R26 2.71030 0.00025 -0.00007 0.00020 0.00013 2.71042 R27 2.90847 0.00009 0.00013 -0.00011 0.00002 2.90849 R28 2.88876 0.00001 0.00012 -0.00011 0.00001 2.88877 R29 2.06702 -0.00001 0.00004 -0.00006 -0.00001 2.06701 R30 2.71225 0.00005 0.00000 -0.00024 -0.00023 2.71202 R31 2.65613 0.00008 -0.00010 0.00003 -0.00006 2.65607 R32 2.94577 -0.00002 -0.00002 0.00001 -0.00001 2.94576 R33 2.06375 0.00000 0.00001 -0.00006 -0.00005 2.06370 R34 2.68823 -0.00006 -0.00004 0.00000 -0.00004 2.68819 R35 2.95631 -0.00003 -0.00035 0.00064 0.00029 2.95660 R36 2.08121 -0.00004 0.00007 -0.00016 -0.00009 2.08112 R37 2.64834 0.00026 0.00003 0.00036 0.00038 2.64872 R38 2.06587 -0.00001 0.00003 -0.00008 -0.00006 2.06581 R39 2.71757 0.00005 0.00007 -0.00010 -0.00003 2.71754 R40 1.83582 0.00001 -0.00001 0.00001 0.00000 1.83582 R41 1.85158 -0.00003 -0.00016 0.00014 -0.00002 1.85156 R42 2.52121 -0.00030 -0.00031 0.00001 -0.00031 2.52090 R43 2.28687 0.00000 0.00007 -0.00010 -0.00003 2.28684 R44 1.86363 0.00004 0.00002 0.00001 0.00003 1.86366 R45 2.92063 0.00014 0.00023 -0.00009 0.00014 2.92078 R46 2.07604 -0.00005 -0.00005 -0.00008 -0.00013 2.07591 R47 2.69668 -0.00006 -0.00008 -0.00001 -0.00009 2.69659 R48 2.88128 0.00001 -0.00006 0.00024 0.00018 2.88146 R49 2.92253 -0.00012 -0.00014 -0.00009 -0.00023 2.92229 R50 2.06554 -0.00002 -0.00001 -0.00003 -0.00004 2.06550 R51 2.69026 -0.00007 -0.00017 0.00001 -0.00016 2.69010 R52 2.65784 -0.00012 0.00016 -0.00027 -0.00011 2.65773 R53 2.88715 0.00002 -0.00010 0.00020 0.00010 2.88725 R54 2.07813 -0.00003 0.00000 -0.00007 -0.00007 2.07805 R55 2.67944 0.00004 0.00005 0.00001 0.00006 2.67950 R56 2.94703 0.00016 -0.00004 0.00017 0.00014 2.94717 R57 2.07068 -0.00001 -0.00001 -0.00008 -0.00009 2.07060 R58 2.67852 -0.00011 0.00000 -0.00013 -0.00014 2.67838 R59 2.05546 -0.00002 -0.00003 -0.00001 -0.00004 2.05542 R60 2.71826 0.00003 0.00008 -0.00005 0.00003 2.71830 R61 1.84100 0.00000 0.00000 0.00001 0.00001 1.84101 R62 1.83824 -0.00003 -0.00006 0.00005 -0.00001 1.83824 R63 2.52583 -0.00001 -0.00010 0.00016 0.00006 2.52589 R64 2.29537 -0.00013 0.00005 -0.00013 -0.00008 2.29530 R65 2.72732 0.00000 0.00000 -0.00006 -0.00006 2.72726 R66 2.05841 -0.00001 0.00000 -0.00003 -0.00003 2.05839 R67 2.06389 0.00000 0.00001 -0.00001 0.00000 2.06389 R68 2.06428 -0.00001 0.00000 -0.00003 -0.00003 2.06425 R69 2.94377 0.00004 -0.00006 0.00022 0.00016 2.94393 R70 2.06813 -0.00001 -0.00002 -0.00004 -0.00006 2.06807 R71 2.66552 -0.00003 0.00008 -0.00012 -0.00004 2.66548 R72 2.89976 0.00007 0.00005 0.00012 0.00017 2.89993 R73 2.93681 0.00003 0.00000 0.00010 0.00010 2.93691 R74 2.06459 -0.00001 -0.00002 -0.00002 -0.00004 2.06455 R75 2.73587 -0.00008 -0.00003 -0.00023 -0.00025 2.73562 R76 2.60050 0.00004 0.00005 0.00002 0.00007 2.60057 R77 2.90315 -0.00003 -0.00004 0.00009 0.00005 2.90320 R78 2.07728 0.00001 0.00003 -0.00005 -0.00003 2.07726 R79 2.69238 0.00001 -0.00003 0.00003 0.00001 2.69239 R80 2.89289 -0.00011 0.00002 -0.00023 -0.00021 2.89268 R81 2.07158 -0.00001 0.00001 -0.00005 -0.00004 2.07154 R82 2.67371 0.00003 -0.00008 0.00019 0.00010 2.67381 R83 2.07260 -0.00003 0.00000 -0.00009 -0.00009 2.07251 R84 1.84222 0.00001 0.00000 0.00000 0.00000 1.84222 R85 1.83614 0.00002 0.00000 0.00003 0.00003 1.83617 R86 1.84987 -0.00003 -0.00001 -0.00003 -0.00005 1.84982 R87 2.54754 0.00006 0.00005 0.00002 0.00007 2.54761 R88 2.28780 -0.00010 -0.00002 -0.00006 -0.00008 2.28771 R89 2.72175 -0.00002 -0.00002 -0.00004 -0.00006 2.72169 R90 2.06650 0.00000 0.00000 -0.00001 -0.00001 2.06649 R91 2.06462 0.00000 0.00001 -0.00001 -0.00001 2.06461 R92 2.05963 -0.00001 0.00001 -0.00002 -0.00002 2.05962 A1 2.17772 -0.00001 -0.00012 0.00023 0.00011 2.17783 A2 2.18054 -0.00009 -0.00021 -0.00026 -0.00047 2.18007 A3 1.91740 0.00009 0.00023 -0.00002 0.00021 1.91761 A4 1.95410 -0.00010 0.00001 -0.00013 -0.00012 1.95397 A5 1.94452 0.00011 0.00051 0.00018 0.00068 1.94520 A6 1.86916 0.00039 -0.00015 0.00067 0.00052 1.86969 A7 1.83021 0.00008 0.00007 -0.00014 -0.00007 1.83014 A8 1.92628 0.00000 -0.00021 -0.00017 -0.00038 1.92590 A9 1.94096 -0.00050 -0.00023 -0.00044 -0.00067 1.94029 A10 1.92933 -0.00006 -0.00004 0.00005 0.00001 1.92934 A11 1.88037 0.00000 0.00025 -0.00001 0.00024 1.88061 A12 1.96968 0.00000 -0.00024 -0.00032 -0.00056 1.96912 A13 1.87777 0.00002 0.00008 -0.00013 -0.00005 1.87772 A14 1.94573 0.00002 -0.00006 0.00013 0.00007 1.94580 A15 1.85594 0.00002 0.00005 0.00029 0.00033 1.85627 A16 1.91437 0.00006 -0.00011 0.00017 0.00006 1.91443 A17 1.89063 -0.00001 -0.00013 0.00012 -0.00001 1.89062 A18 1.93256 -0.00002 0.00010 -0.00003 0.00006 1.93262 A19 1.89645 -0.00010 -0.00016 -0.00011 -0.00027 1.89618 A20 1.90862 0.00005 0.00012 -0.00003 0.00010 1.90872 A21 1.92079 0.00002 0.00017 -0.00012 0.00006 1.92084 A22 2.11481 -0.00003 -0.00001 -0.00014 -0.00016 2.11466 A23 2.10405 0.00002 0.00005 -0.00002 0.00003 2.10407 A24 2.06168 0.00000 -0.00005 0.00012 0.00008 2.06175 A25 2.04958 0.00000 0.00049 -0.00004 0.00044 2.05003 A26 2.02074 -0.00034 -0.00020 0.00007 -0.00013 2.02062 A27 1.88458 0.00005 -0.00025 0.00029 0.00004 1.88463 A28 1.84334 -0.00002 -0.00004 -0.00001 -0.00005 1.84329 A29 2.10406 0.00024 0.00033 -0.00011 0.00022 2.10429 A30 2.09936 -0.00029 -0.00024 -0.00009 -0.00034 2.09902 A31 2.07919 0.00005 -0.00003 0.00013 0.00011 2.07929 A32 2.15337 0.00030 0.00056 -0.00070 -0.00015 2.15322 A33 1.95216 -0.00005 -0.00006 -0.00021 -0.00027 1.95189 A34 1.84117 0.00011 -0.00028 0.00051 0.00023 1.84140 A35 1.92218 -0.00005 0.00055 -0.00060 -0.00005 1.92213 A36 1.92285 0.00000 0.00001 0.00004 0.00005 1.92290 A37 1.91413 0.00003 0.00002 0.00006 0.00008 1.91421 A38 1.91000 -0.00005 -0.00025 0.00022 -0.00003 1.90997 A39 1.89470 0.00008 -0.00005 0.00037 0.00032 1.89503 A40 1.98380 -0.00008 0.00017 -0.00011 0.00005 1.98385 A41 1.91395 -0.00017 -0.00004 -0.00004 -0.00008 1.91387 A42 1.88964 -0.00007 -0.00025 0.00015 -0.00010 1.88954 A43 1.87552 -0.00005 -0.00047 0.00025 -0.00022 1.87530 A44 1.90309 0.00029 0.00059 -0.00058 0.00001 1.90310 A45 1.91465 -0.00004 -0.00014 -0.00040 -0.00054 1.91411 A46 1.86803 0.00001 0.00033 -0.00041 -0.00008 1.86795 A47 2.03463 -0.00026 -0.00046 0.00104 0.00058 2.03521 A48 1.93210 -0.00004 -0.00011 0.00012 0.00001 1.93211 A49 1.81977 0.00007 0.00013 -0.00027 -0.00014 1.81963 A50 1.89466 0.00026 0.00024 -0.00008 0.00016 1.89483 A51 1.90144 0.00002 0.00035 -0.00051 -0.00016 1.90128 A52 1.93211 -0.00005 -0.00025 0.00021 -0.00004 1.93207 A53 1.93788 0.00006 0.00009 0.00019 0.00028 1.93816 A54 1.87149 0.00000 0.00001 -0.00004 -0.00003 1.87146 A55 1.96174 -0.00007 0.00002 -0.00036 -0.00034 1.96139 A56 1.85799 0.00003 -0.00025 0.00053 0.00029 1.85828 A57 1.96100 0.00001 0.00002 -0.00018 -0.00015 1.96085 A58 1.84611 0.00002 0.00016 0.00021 0.00037 1.84648 A59 1.86714 0.00013 -0.00013 0.00036 0.00022 1.86736 A60 1.86406 0.00000 -0.00021 0.00028 0.00007 1.86412 A61 1.96703 -0.00014 0.00027 -0.00054 -0.00027 1.96676 A62 1.95612 -0.00001 -0.00010 -0.00010 -0.00020 1.95592 A63 1.88936 0.00001 0.00013 -0.00028 -0.00016 1.88920 A64 1.93881 -0.00005 0.00021 -0.00035 -0.00014 1.93867 A65 1.90110 0.00002 -0.00014 0.00002 -0.00012 1.90098 A66 1.93650 0.00012 -0.00007 0.00037 0.00030 1.93680 A67 1.88237 0.00003 -0.00017 0.00039 0.00022 1.88258 A68 1.91441 -0.00012 0.00003 -0.00013 -0.00010 1.91431 A69 2.03310 0.00003 0.00010 -0.00002 0.00007 2.03318 A70 2.10669 0.00010 0.00015 -0.00021 -0.00006 2.10663 A71 1.87722 -0.00003 0.00022 -0.00024 -0.00002 1.87720 A72 1.94429 -0.00002 0.00027 -0.00004 0.00023 1.94451 A73 2.02451 0.00019 0.00031 -0.00039 -0.00008 2.02444 A74 2.10684 -0.00014 -0.00019 0.00015 -0.00004 2.10680 A75 2.15126 -0.00005 -0.00007 0.00019 0.00012 2.15138 A76 1.93325 0.00012 0.00026 -0.00019 0.00006 1.93332 A77 1.86539 -0.00003 -0.00007 0.00011 0.00003 1.86543 A78 1.93629 -0.00005 0.00024 0.00012 0.00036 1.93665 A79 1.98164 0.00020 -0.00041 0.00063 0.00022 1.98186 A80 1.91244 0.00003 0.00017 -0.00029 -0.00012 1.91232 A81 1.85295 -0.00003 0.00022 -0.00053 -0.00031 1.85264 A82 1.91192 -0.00013 -0.00014 -0.00009 -0.00022 1.91170 A83 1.93594 -0.00003 -0.00010 -0.00016 -0.00026 1.93568 A84 1.97071 0.00007 0.00007 0.00022 0.00029 1.97100 A85 1.85402 0.00004 0.00006 0.00023 0.00028 1.85430 A86 1.82538 0.00000 0.00003 -0.00013 -0.00010 1.82528 A87 1.93434 0.00005 0.00006 0.00013 0.00019 1.93453 A88 1.94544 -0.00013 -0.00012 -0.00029 -0.00041 1.94503 A89 1.90939 -0.00009 -0.00019 0.00010 -0.00009 1.90931 A90 1.87456 0.00003 0.00001 -0.00006 -0.00005 1.87451 A91 1.96232 0.00002 0.00003 0.00005 0.00008 1.96240 A92 1.89978 0.00004 0.00017 0.00008 0.00025 1.90003 A93 1.87766 0.00008 0.00005 0.00036 0.00041 1.87807 A94 1.93944 -0.00008 -0.00007 -0.00053 -0.00060 1.93884 A95 1.92434 0.00010 -0.00006 0.00026 0.00019 1.92453 A96 1.91707 -0.00003 0.00008 -0.00007 0.00002 1.91708 A97 1.85710 -0.00006 -0.00027 0.00030 0.00003 1.85713 A98 1.88873 -0.00002 -0.00017 0.00026 0.00009 1.88882 A99 1.94786 0.00001 0.00023 -0.00030 -0.00006 1.94780 A100 1.92892 0.00001 0.00019 -0.00045 -0.00026 1.92866 A101 1.90585 0.00012 0.00018 -0.00002 0.00016 1.90601 A102 1.89804 -0.00002 0.00023 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D209 1.12693 0.00002 0.00003 0.00071 0.00073 1.12767 D210 -0.98000 0.00000 0.00004 0.00057 0.00061 -0.97939 D211 -3.01869 0.00001 -0.00005 0.00084 0.00079 -3.01790 D212 0.59175 0.00003 0.00022 0.00197 0.00220 0.59395 D213 2.72727 0.00002 0.00019 0.00196 0.00215 2.72941 D214 -1.51534 0.00002 0.00028 0.00191 0.00219 -1.51315 D215 -0.69022 -0.00002 -0.00011 0.00073 0.00062 -0.68960 D216 1.31796 -0.00001 -0.00020 0.00075 0.00055 1.31851 D217 -2.96342 -0.00001 -0.00023 0.00070 0.00047 -2.96295 D218 1.40553 -0.00002 -0.00014 0.00062 0.00048 1.40601 D219 -2.86947 -0.00001 -0.00024 0.00064 0.00040 -2.86906 D220 -0.86767 -0.00001 -0.00026 0.00059 0.00033 -0.86734 D221 -2.78091 -0.00001 -0.00009 0.00076 0.00067 -2.78024 D222 -0.77272 0.00000 -0.00018 0.00077 0.00059 -0.77213 D223 1.22908 0.00000 -0.00021 0.00072 0.00052 1.22959 D224 -2.82732 0.00001 0.00012 -0.00031 -0.00019 -2.82750 D225 -0.70576 -0.00001 0.00008 -0.00045 -0.00037 -0.70614 D226 1.38790 -0.00001 0.00013 -0.00046 -0.00033 1.38756 D227 -0.94720 -0.00004 0.00010 0.00014 0.00024 -0.94697 D228 1.11045 0.00001 0.00021 0.00018 0.00039 1.11084 D229 -3.07652 0.00001 0.00011 0.00042 0.00053 -3.07599 D230 -2.95836 -0.00003 0.00021 0.00006 0.00027 -2.95808 D231 -0.90070 0.00002 0.00032 0.00010 0.00042 -0.90028 D232 1.19552 0.00002 0.00022 0.00034 0.00056 1.19608 D233 1.28785 -0.00002 0.00024 0.00011 0.00035 1.28819 D234 -2.93768 0.00003 0.00035 0.00015 0.00050 -2.93719 D235 -0.84147 0.00003 0.00025 0.00039 0.00064 -0.84083 D236 1.16604 0.00002 0.00015 0.00054 0.00070 1.16674 D237 -1.05606 0.00003 0.00008 0.00057 0.00065 -1.05541 D238 -3.10230 0.00002 0.00011 0.00059 0.00069 -3.10160 D239 3.08994 0.00003 0.00031 0.00045 0.00076 3.09071 D240 -0.01800 -0.00007 -0.00077 -0.00088 -0.00165 -0.01965 D241 -1.06035 0.00000 0.00041 -0.00049 -0.00008 -1.06043 D242 1.04527 0.00000 0.00039 -0.00048 -0.00009 1.04518 D243 3.13476 0.00000 0.00038 -0.00047 -0.00009 3.13467 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.041467 0.001800 NO RMS Displacement 0.007462 0.001200 NO Predicted change in Energy=-7.130549D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 14:30:56 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.883406 -0.443415 -0.237220 2 6 0 5.429853 0.588264 1.360194 3 6 0 5.616557 1.882531 0.569048 4 6 0 5.661979 1.591472 -0.936050 5 6 0 6.582505 0.436548 -1.199989 6 1 0 6.584245 2.310769 0.852720 7 1 0 4.645253 1.315364 -1.267127 8 1 0 6.940805 0.289430 -2.212929 9 1 0 5.501248 0.754340 2.438189 10 8 0 6.457678 -0.355052 1.066758 11 8 0 4.156807 0.076169 1.025462 12 8 0 4.641055 2.861319 0.878896 13 1 0 3.784644 2.411069 0.977166 14 8 0 6.116138 2.729526 -1.654828 15 1 0 5.551736 3.466064 -1.362725 16 6 0 7.579682 -1.755292 -0.459053 17 8 0 8.687657 -1.820561 -1.211451 18 8 0 7.122122 -2.779579 0.011567 19 6 0 9.488532 -0.672178 -1.541851 20 1 0 9.384439 0.122216 -0.800596 21 1 0 10.518573 -1.031985 -1.565809 22 1 0 9.212734 -0.292627 -2.529407 23 6 0 2.424379 -0.587231 2.567816 24 6 0 1.452515 -0.841701 0.344307 25 6 0 1.990013 -2.272516 0.317945 26 6 0 3.419921 -2.287231 0.938502 27 6 0 3.696816 -1.027942 1.824726 28 1 0 2.209713 -1.318885 3.358411 29 1 0 2.079506 -2.632376 -0.709233 30 1 0 3.446794 -3.160539 1.608894 31 1 0 4.457403 -1.264628 2.573412 32 1 0 2.169803 -0.170029 -0.136090 33 8 0 1.269787 -0.486793 1.722812 34 8 0 0.247727 -0.609069 -0.341179 35 8 0 1.102301 -3.164079 0.981771 36 1 0 0.854815 -2.755395 1.827638 37 8 0 4.326138 -2.410673 -0.123633 38 1 0 5.231403 -2.601694 0.198898 39 6 0 2.667228 0.771060 3.249668 40 8 0 1.864386 1.766976 2.871303 41 8 0 3.564658 0.909322 4.049633 42 6 0 -1.970852 0.261491 0.148052 43 6 0 -3.574811 -0.819865 -1.261218 44 6 0 -3.136801 -2.099145 -0.510899 45 6 0 -1.611140 -2.179001 -0.491970 46 6 0 -1.014997 -0.948152 0.257628 47 1 0 -2.697054 0.169444 0.967148 48 1 0 -3.530958 -2.959833 -1.070458 49 1 0 -1.292732 -3.086782 0.032567 50 1 0 -0.881787 -1.178556 1.312246 51 1 0 -3.611410 -0.993489 -2.339736 52 8 0 -2.657996 0.257513 -1.102578 53 8 0 -4.848144 -0.488792 -0.764228 54 8 0 -3.583930 -2.117297 0.834563 55 1 0 -4.533589 -1.899977 0.829723 56 8 0 -1.195411 -2.216593 -1.846447 57 1 0 -0.342665 -1.749639 -1.878472 58 6 0 -1.277869 1.605411 0.344712 59 8 0 -1.712747 2.537626 -0.508794 60 8 0 -0.473888 1.825193 1.228232 61 6 0 -1.155764 3.858266 -0.339923 62 1 0 -1.648689 4.472569 -1.092334 63 1 0 -1.361022 4.229859 0.666364 64 1 0 -0.076172 3.835303 -0.504813 65 6 0 -7.197689 -0.046666 -1.109821 66 6 0 -6.733739 1.490458 0.694732 67 6 0 -5.612257 2.231666 -0.085173 68 6 0 -5.537623 1.752751 -1.543015 69 6 0 -5.751798 0.238761 -1.614664 70 1 0 -7.863690 -0.045135 -1.978208 71 1 0 -4.650703 2.037972 0.411030 72 1 0 -6.385061 2.209659 -2.067196 73 1 0 -5.633441 -0.118447 -2.644809 74 1 0 -6.320826 0.660905 1.273463 75 8 0 -7.693760 0.951088 -0.244983 76 8 0 -7.399423 2.324435 1.563734 77 1 0 -7.424739 3.202785 1.141580 78 8 0 -5.893070 3.628165 -0.056108 79 1 0 -5.367224 4.028393 -0.768448 80 8 0 -4.382549 2.242628 -2.197096 81 1 0 -3.597861 1.829362 -1.782744 82 6 0 -7.247467 -1.443802 -0.477003 83 8 0 -7.350937 -2.380995 -1.440557 84 8 0 -7.170712 -1.688729 0.706081 85 1 0 1.149031 1.434008 2.279694 86 6 0 -7.341325 -3.746199 -0.981785 87 1 0 -6.404118 -3.968908 -0.464219 88 1 0 -8.175980 -3.923864 -0.299553 89 1 0 -7.439253 -4.356771 -1.879281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1231868 0.0245179 0.0229072 Leave Link 202 at Thu Mar 27 14:30:56 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7851.2681704820 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 14:30:56 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= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 752 752 752 752 752 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 14:30:58 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 14:30:58 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.000252 -0.000039 -0.000406 Rot= 1.000000 -0.000056 -0.000082 -0.000003 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= -2856.86321860614 Leave Link 401 at Thu Mar 27 14:31:04 2014, MaxMem= 1048576000 cpu: 43.7 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.96908376396 DIIS: error= 3.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96908376396 IErMin= 1 ErrMin= 3.17D-04 ErrMax= 3.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.402 Goal= None Shift= 0.000 RMSDP=3.11D-05 MaxDP=1.41D-03 OVMax= 2.20D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.11D-05 CP: 1.00D+00 E= -2856.96925384163 Delta-E= -0.000170077668 Rises=F Damp=F DIIS: error= 3.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96925384163 IErMin= 2 ErrMin= 3.35D-05 ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-06 BMatP= 1.11D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-01 0.105D+01 Coeff: -0.518D-01 0.105D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.15D-06 MaxDP=3.46D-04 DE=-1.70D-04 OVMax= 4.89D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.96942420661 Delta-E= -0.000170364980 Rises=F Damp=F DIIS: error= 7.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96942420661 IErMin= 1 ErrMin= 7.45D-05 ErrMax= 7.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 1.23D-05 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=4.15D-06 MaxDP=3.46D-04 DE=-1.70D-04 OVMax= 1.11D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.47D-05 CP: 1.00D+00 E= -2856.96941705874 Delta-E= 0.000007147866 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96942420661 IErMin= 1 ErrMin= 7.45D-05 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 1.23D-05 IDIUse=3 WtCom= 4.88D-01 WtEn= 5.12D-01 Coeff-Com: 0.595D+00 0.405D+00 Coeff-En: 0.639D+00 0.361D+00 Coeff: 0.618D+00 0.382D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.72D-06 MaxDP=6.73D-04 DE= 7.15D-06 OVMax= 9.54D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.54D-06 CP: 1.00D+00 9.42D-01 E= -2856.96943358891 Delta-E= -0.000016530166 Rises=F Damp=F DIIS: error= 2.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96943358891 IErMin= 3 ErrMin= 2.97D-05 ErrMax= 2.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 1.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-01 0.201D+00 0.759D+00 Coeff: 0.398D-01 0.201D+00 0.759D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=1.75D-04 DE=-1.65D-05 OVMax= 2.45D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 9.61D-01 8.16D-01 E= -2856.96943444990 Delta-E= -0.000000860986 Rises=F Damp=F DIIS: error= 9.93D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96943444990 IErMin= 4 ErrMin= 9.93D-06 ErrMax= 9.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-07 BMatP= 1.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-02 0.111D+00 0.499D+00 0.395D+00 Coeff: -0.480D-02 0.111D+00 0.499D+00 0.395D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.77D-07 MaxDP=6.40D-05 DE=-8.61D-07 OVMax= 6.10D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 9.62D-01 8.25D-01 4.25D-01 E= -2856.96943475519 Delta-E= -0.000000305299 Rises=F Damp=F DIIS: error= 7.44D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96943475519 IErMin= 5 ErrMin= 7.44D-07 ErrMax= 7.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 4.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-02 0.507D-01 0.229D+00 0.191D+00 0.532D+00 Coeff: -0.292D-02 0.507D-01 0.229D+00 0.191D+00 0.532D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.35D-08 MaxDP=7.16D-06 DE=-3.05D-07 OVMax= 9.58D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.24D-08 CP: 1.00D+00 9.62D-01 8.25D-01 4.27D-01 7.67D-01 E= -2856.96943475669 Delta-E= -0.000000001499 Rises=F Damp=F DIIS: error= 5.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96943475669 IErMin= 6 ErrMin= 5.02D-07 ErrMax= 5.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-10 BMatP= 2.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.174D-01 0.792D-01 0.686D-01 0.334D+00 0.502D+00 Coeff: -0.120D-02 0.174D-01 0.792D-01 0.686D-01 0.334D+00 0.502D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=2.94D-06 DE=-1.50D-09 OVMax= 5.68D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 9.62D-01 8.25D-01 4.28D-01 8.13D-01 CP: 7.23D-01 E= -2856.96943475734 Delta-E= -0.000000000651 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96943475734 IErMin= 7 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-11 BMatP= 5.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-03 0.290D-02 0.133D-01 0.125D-01 0.115D+00 0.281D+00 Coeff-Com: 0.576D+00 Coeff: -0.274D-03 0.290D-02 0.133D-01 0.125D-01 0.115D+00 0.281D+00 Coeff: 0.576D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=9.74D-09 MaxDP=7.97D-07 DE=-6.51D-10 OVMax= 1.31D-06 SCF Done: E(RB3LYP) = -2856.96943476 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0086 KE= 2.832504791854D+03 PE=-2.239416151361D+04 EE= 8.853419116513D+03 Leave Link 502 at Thu Mar 27 14:33:47 2014, MaxMem= 1048576000 cpu: 1302.7 (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 Thu Mar 27 14:33:48 2014, MaxMem= 1048576000 cpu: 4.4 (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 Thu Mar 27 14:33:48 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 Thu Mar 27 14:34:44 2014, MaxMem= 1048576000 cpu: 451.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.87675325D-01 1.57889561D-01-1.78926994D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001760 -0.000081483 0.000364563 2 6 -0.000050347 0.000148134 0.000024369 3 6 0.000058809 -0.000052211 -0.000028410 4 6 0.000023699 0.000082906 0.000007398 5 6 -0.000037824 -0.000001221 -0.000176551 6 1 -0.000006252 0.000002654 -0.000003514 7 1 0.000008902 -0.000043172 0.000003264 8 1 0.000014617 0.000007654 0.000038192 9 1 0.000012219 0.000029829 -0.000015607 10 8 0.000046303 -0.000122529 -0.000249734 11 8 0.000001134 0.000053269 0.000074442 12 8 -0.000022613 0.000021511 0.000000733 13 1 -0.000004112 -0.000013253 0.000021894 14 8 -0.000032318 -0.000008372 0.000012926 15 1 0.000005754 -0.000011682 -0.000000948 16 6 0.000113012 0.000072720 -0.000009739 17 8 -0.000103495 -0.000013169 -0.000043543 18 8 -0.000121088 -0.000049651 -0.000000812 19 6 0.000100441 0.000098646 0.000053996 20 1 -0.000021794 -0.000029615 -0.000013658 21 1 0.000022096 0.000013149 -0.000019868 22 1 0.000000011 -0.000016102 -0.000008090 23 6 0.000118102 -0.000032911 0.000005505 24 6 -0.000068757 -0.000023084 -0.000049606 25 6 -0.000044683 -0.000019567 0.000002425 26 6 -0.000034825 -0.000111528 0.000026910 27 6 -0.000083466 0.000051358 0.000030054 28 1 -0.000028549 0.000025171 0.000003284 29 1 -0.000008219 -0.000008207 -0.000006203 30 1 0.000031652 0.000010091 -0.000025972 31 1 -0.000011626 0.000011612 0.000010253 32 1 0.000027990 -0.000021155 -0.000008984 33 8 -0.000064269 -0.000006045 -0.000054210 34 8 0.000053521 0.000071091 0.000047611 35 8 0.000053931 0.000001531 -0.000002233 36 1 -0.000025098 0.000012640 -0.000014458 37 8 0.000020798 0.000041293 -0.000045136 38 1 -0.000027826 -0.000037885 0.000045177 39 6 -0.000058734 0.000155715 -0.000059791 40 8 0.000068942 -0.000094842 0.000097331 41 8 0.000024411 -0.000008696 0.000020314 42 6 -0.000101259 -0.000061447 -0.000073391 43 6 -0.000009304 0.000039056 -0.000011947 44 6 0.000030306 -0.000002221 -0.000019887 45 6 0.000015175 0.000014660 -0.000001141 46 6 -0.000015333 -0.000110586 -0.000015508 47 1 -0.000015035 0.000024176 0.000011253 48 1 -0.000010708 -0.000004363 0.000004637 49 1 0.000019115 -0.000000328 0.000014578 50 1 -0.000004854 -0.000002393 0.000000244 51 1 0.000017167 0.000016032 -0.000001325 52 8 -0.000017310 0.000015832 0.000032996 53 8 0.000028648 -0.000039748 0.000046006 54 8 0.000014961 0.000025814 0.000031632 55 1 0.000020422 0.000004298 0.000014648 56 8 0.000010367 0.000006930 -0.000004319 57 1 0.000001283 -0.000027530 -0.000006600 58 6 0.000041636 -0.000013402 0.000070938 59 8 -0.000022566 0.000028367 0.000003381 60 8 0.000036093 0.000003654 -0.000014442 61 6 0.000009187 -0.000003817 -0.000023821 62 1 -0.000002482 -0.000001964 -0.000001813 63 1 -0.000005982 0.000002139 0.000000340 64 1 -0.000002924 -0.000003248 0.000006981 65 6 0.000004004 0.000072057 -0.000019451 66 6 -0.000046600 -0.000064672 -0.000062949 67 6 -0.000014038 0.000002464 -0.000004110 68 6 0.000014008 -0.000039727 -0.000015163 69 6 -0.000019387 0.000024811 -0.000034263 70 1 0.000006585 -0.000013198 -0.000001957 71 1 0.000011767 -0.000002744 0.000009553 72 1 -0.000003186 0.000006002 0.000000545 73 1 -0.000012465 -0.000014662 0.000003869 74 1 0.000008884 0.000008216 -0.000001269 75 8 0.000044476 0.000029857 0.000011185 76 8 0.000021075 0.000032484 0.000020709 77 1 -0.000014122 0.000005688 -0.000008903 78 8 -0.000005590 -0.000016683 0.000003462 79 1 -0.000004020 0.000003080 0.000005129 80 8 0.000010859 -0.000032112 0.000030896 81 1 0.000001088 -0.000004473 -0.000025358 82 6 -0.000000519 -0.000000623 0.000088628 83 8 0.000008134 -0.000037877 -0.000046423 84 8 0.000012054 0.000004507 -0.000037689 85 1 -0.000018382 0.000021363 -0.000036970 86 6 0.000002780 0.000014986 -0.000002801 87 1 0.000000782 -0.000007389 0.000002278 88 1 0.000001199 -0.000001651 0.000002396 89 1 0.000001810 -0.000004210 0.000001638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364563 RMS 0.000048392 Leave Link 716 at Thu Mar 27 14:34:45 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 0.000200681 RMS 0.000033315 Search for a local minimum. Step number 41 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33315D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 33 34 35 36 37 38 39 40 41 DE= -7.54D-06 DEPred=-7.13D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-02 DXNew= 1.0942D+00 8.1548D-02 Trust test= 1.06D+00 RLast= 2.72D-02 DXMaxT set to 6.51D-01 ITU= 1 0 1 1 0 1 -1 1 0 -1 1 -1 1 1 1 1 1 1 0 1 ITU= 0 0 0 -1 0 -1 1 1 0 1 0 0 1 0 1 0 -1 1 0 1 ITU= 0 Eigenvalues --- 0.00182 0.00238 0.00311 0.00348 0.00464 Eigenvalues --- 0.00532 0.00592 0.00595 0.00647 0.00711 Eigenvalues --- 0.00768 0.00866 0.00951 0.01083 0.01124 Eigenvalues --- 0.01164 0.01280 0.01303 0.01362 0.01374 Eigenvalues --- 0.01436 0.01467 0.01504 0.01537 0.01583 Eigenvalues --- 0.01657 0.01673 0.01704 0.01836 0.01871 Eigenvalues --- 0.02027 0.02143 0.02197 0.02224 0.02587 Eigenvalues --- 0.02738 0.02906 0.02987 0.03198 0.03238 Eigenvalues --- 0.03418 0.03490 0.03601 0.03787 0.03888 Eigenvalues --- 0.03969 0.04024 0.04136 0.04279 0.04338 Eigenvalues --- 0.04464 0.04549 0.04582 0.04643 0.04856 Eigenvalues --- 0.04881 0.04943 0.05001 0.05013 0.05108 Eigenvalues --- 0.05219 0.05250 0.05310 0.05329 0.05401 Eigenvalues --- 0.05467 0.05494 0.05554 0.05743 0.05842 Eigenvalues --- 0.05940 0.06050 0.06138 0.06284 0.06400 Eigenvalues --- 0.06508 0.06714 0.06773 0.06879 0.06914 Eigenvalues --- 0.06923 0.07016 0.07078 0.07152 0.07247 Eigenvalues --- 0.07520 0.07568 0.07625 0.07667 0.07939 Eigenvalues --- 0.08056 0.08704 0.08941 0.09454 0.09588 Eigenvalues --- 0.09658 0.09813 0.10236 0.10258 0.10263 Eigenvalues --- 0.10614 0.10672 0.10703 0.10729 0.10992 Eigenvalues --- 0.11610 0.12129 0.12472 0.12545 0.13138 Eigenvalues --- 0.14425 0.15642 0.15796 0.15889 0.15944 Eigenvalues --- 0.15958 0.15978 0.15992 0.16000 0.16001 Eigenvalues --- 0.16006 0.16010 0.16020 0.16025 0.16032 Eigenvalues --- 0.16053 0.16070 0.16095 0.16160 0.16341 Eigenvalues --- 0.16560 0.16596 0.16794 0.17192 0.17456 Eigenvalues --- 0.17673 0.18242 0.18474 0.18912 0.19255 Eigenvalues --- 0.19291 0.19943 0.20086 0.20339 0.20561 Eigenvalues --- 0.20740 0.21154 0.21480 0.21661 0.22301 Eigenvalues --- 0.22766 0.23735 0.24092 0.24235 0.24569 Eigenvalues --- 0.24726 0.24920 0.24999 0.25034 0.25097 Eigenvalues --- 0.25171 0.25671 0.25702 0.26220 0.26461 Eigenvalues --- 0.27122 0.27244 0.27466 0.27532 0.27737 Eigenvalues --- 0.27866 0.28002 0.28156 0.28358 0.28523 Eigenvalues --- 0.28928 0.29813 0.30210 0.30416 0.30447 Eigenvalues --- 0.30469 0.30573 0.30598 0.30621 0.30642 Eigenvalues --- 0.30731 0.30760 0.30778 0.30876 0.30936 Eigenvalues --- 0.30995 0.31017 0.31089 0.31175 0.31216 Eigenvalues --- 0.31289 0.31603 0.31675 0.31771 0.31790 Eigenvalues --- 0.31846 0.31900 0.31923 0.31930 0.31956 Eigenvalues --- 0.32076 0.32265 0.32971 0.33334 0.33817 Eigenvalues --- 0.35210 0.36533 0.37287 0.37569 0.38548 Eigenvalues --- 0.39088 0.39935 0.40185 0.40484 0.40722 Eigenvalues --- 0.40872 0.41051 0.41157 0.41677 0.41972 Eigenvalues --- 0.42171 0.42710 0.42977 0.43061 0.43255 Eigenvalues --- 0.43720 0.43849 0.43869 0.44082 0.44272 Eigenvalues --- 0.44549 0.46461 0.47289 0.49093 0.51513 Eigenvalues --- 0.51840 0.52156 0.53062 0.53163 0.53497 Eigenvalues --- 0.53689 0.53802 0.53871 0.54081 0.54107 Eigenvalues --- 0.54131 0.54198 0.54640 0.55920 0.62329 Eigenvalues --- 0.75851 0.80260 0.88263 0.90052 0.90445 Eigenvalues --- 0.92082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-1.17596406D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.14D-05 SmlDif= 1.00D-05 RMS Error= 0.9527083008D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.04433 -0.01801 0.00116 -0.08935 0.06187 Iteration 1 RMS(Cart)= 0.00366371 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 ITry= 1 IFail=0 DXMaxC= 1.85D-02 DCOld= 1.00D+10 DXMaxT= 6.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52955 0.00011 0.00000 0.00013 0.00013 2.52968 R2 2.59754 -0.00017 0.00003 -0.00053 -0.00050 2.59704 R3 2.83776 -0.00006 -0.00002 0.00011 0.00009 2.83785 R4 2.88819 -0.00003 -0.00002 -0.00013 -0.00016 2.88804 R5 2.06556 -0.00001 0.00001 -0.00001 0.00000 2.06556 R6 2.69402 0.00011 0.00002 0.00056 0.00058 2.69460 R7 2.66909 0.00000 0.00003 -0.00008 -0.00005 2.66904 R8 2.89819 -0.00002 0.00001 -0.00012 -0.00011 2.89808 R9 2.07033 -0.00001 0.00001 -0.00001 0.00000 2.07033 R10 2.67624 0.00003 0.00001 0.00011 0.00012 2.67635 R11 2.83514 0.00000 -0.00001 -0.00002 -0.00002 2.83512 R12 2.08691 0.00000 0.00000 -0.00002 -0.00002 2.08690 R13 2.68452 -0.00003 0.00002 -0.00002 -0.00001 2.68451 R14 2.04935 -0.00003 0.00000 -0.00009 -0.00009 2.04926 R15 2.71850 0.00005 0.00000 0.00002 0.00003 2.71853 R16 1.83782 0.00001 0.00000 0.00003 0.00003 1.83785 R17 1.83835 -0.00001 0.00000 -0.00003 -0.00004 1.83831 R18 2.53390 0.00002 0.00000 0.00006 0.00006 2.53397 R19 2.29896 0.00009 0.00000 0.00007 0.00007 2.29903 R20 2.71841 0.00011 -0.00002 0.00046 0.00043 2.71885 R21 2.06262 -0.00003 0.00000 -0.00011 -0.00011 2.06251 R22 2.06233 0.00002 0.00002 0.00004 0.00006 2.06239 R23 2.06611 0.00000 0.00003 -0.00004 -0.00001 2.06610 R24 2.90644 -0.00007 0.00002 -0.00027 -0.00026 2.90618 R25 2.07564 -0.00001 0.00000 -0.00005 -0.00005 2.07559 R26 2.71042 0.00006 0.00005 0.00023 0.00028 2.71070 R27 2.90849 0.00007 0.00000 0.00013 0.00013 2.90862 R28 2.88877 -0.00002 -0.00003 -0.00005 -0.00008 2.88868 R29 2.06701 0.00001 0.00000 0.00004 0.00004 2.06705 R30 2.71202 0.00002 0.00002 -0.00010 -0.00008 2.71194 R31 2.65607 -0.00014 0.00000 -0.00011 -0.00010 2.65597 R32 2.94576 -0.00002 -0.00002 -0.00003 -0.00004 2.94572 R33 2.06370 0.00001 0.00002 0.00003 0.00005 2.06375 R34 2.68819 -0.00003 -0.00002 -0.00006 -0.00009 2.68810 R35 2.95660 0.00011 0.00013 0.00053 0.00066 2.95726 R36 2.08112 -0.00002 0.00000 -0.00012 -0.00013 2.08099 R37 2.64872 0.00000 0.00005 0.00007 0.00012 2.64884 R38 2.06581 0.00000 0.00001 -0.00002 -0.00001 2.06580 R39 2.71754 -0.00003 0.00002 -0.00003 -0.00001 2.71753 R40 1.83582 0.00000 0.00000 -0.00001 -0.00001 1.83582 R41 1.85156 0.00000 -0.00004 0.00009 0.00006 1.85162 R42 2.52090 -0.00011 0.00002 -0.00021 -0.00019 2.52071 R43 2.28684 0.00003 0.00000 0.00001 0.00002 2.28686 R44 1.86366 0.00003 0.00000 0.00004 0.00004 1.86370 R45 2.92078 -0.00002 -0.00002 -0.00001 -0.00004 2.92074 R46 2.07591 0.00002 0.00001 0.00005 0.00006 2.07597 R47 2.69659 -0.00006 0.00002 -0.00018 -0.00017 2.69642 R48 2.88146 0.00004 0.00001 0.00019 0.00019 2.88165 R49 2.92229 0.00003 -0.00001 -0.00004 -0.00005 2.92224 R50 2.06550 0.00000 0.00000 0.00001 0.00001 2.06551 R51 2.69010 -0.00005 0.00003 -0.00007 -0.00004 2.69006 R52 2.65773 -0.00006 -0.00003 -0.00012 -0.00014 2.65758 R53 2.88725 -0.00002 0.00002 -0.00012 -0.00010 2.88715 R54 2.07805 0.00000 0.00001 0.00000 0.00001 2.07806 R55 2.67950 0.00003 -0.00001 0.00012 0.00011 2.67961 R56 2.94717 -0.00007 0.00004 -0.00011 -0.00007 2.94710 R57 2.07060 0.00001 0.00001 0.00006 0.00007 2.07067 R58 2.67838 0.00002 0.00000 -0.00001 -0.00001 2.67837 R59 2.05542 0.00000 0.00002 0.00000 0.00001 2.05543 R60 2.71830 0.00001 0.00000 0.00017 0.00016 2.71846 R61 1.84101 -0.00002 0.00000 -0.00004 -0.00004 1.84097 R62 1.83824 -0.00001 0.00001 0.00000 0.00001 1.83824 R63 2.52589 0.00003 0.00002 0.00011 0.00013 2.52602 R64 2.29530 0.00002 0.00000 -0.00004 -0.00004 2.29526 R65 2.72726 -0.00001 0.00000 -0.00004 -0.00004 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-1.49437 D176 0.65110 0.00003 0.00055 0.00006 0.00061 0.65171 D177 3.08628 0.00001 -0.00008 0.00002 -0.00006 3.08622 D178 0.01238 -0.00001 0.00007 -0.00003 0.00004 0.01243 D179 -3.11015 0.00000 -0.00004 -0.00085 -0.00090 -3.11105 D180 -1.01952 -0.00001 -0.00005 -0.00091 -0.00096 -1.02048 D181 1.08950 -0.00001 -0.00004 -0.00092 -0.00096 1.08854 D182 -2.56299 -0.00002 -0.00003 0.00014 0.00011 -2.56288 D183 1.60374 0.00002 0.00008 0.00014 0.00022 1.60396 D184 -0.49678 0.00001 0.00006 0.00001 0.00006 -0.49672 D185 1.68289 -0.00003 -0.00003 -0.00003 -0.00006 1.68283 D186 -0.43357 0.00001 0.00007 -0.00003 0.00005 -0.43352 D187 -2.53409 0.00000 0.00005 -0.00016 -0.00011 -2.53420 D188 -0.51764 -0.00003 0.00003 -0.00014 -0.00011 -0.51775 D189 -2.63410 0.00001 0.00013 -0.00013 0.00000 -2.63410 D190 1.54857 -0.00001 0.00011 -0.00027 -0.00016 1.54841 D191 -0.68482 -0.00001 -0.00009 -0.00013 -0.00022 -0.68504 D192 -2.74407 -0.00002 -0.00012 -0.00026 -0.00037 -2.74444 D193 1.48741 -0.00004 -0.00018 -0.00023 -0.00041 1.48700 D194 -1.40594 0.00001 0.00009 0.00168 0.00177 -1.40417 D195 1.70381 0.00000 0.00029 0.00144 0.00174 1.70554 D196 0.63853 0.00000 0.00013 0.00153 0.00166 0.64019 D197 -2.53491 -0.00002 0.00034 0.00130 0.00163 -2.53328 D198 2.66696 0.00002 0.00016 0.00167 0.00183 2.66880 D199 -0.50647 0.00000 0.00037 0.00143 0.00180 -0.50467 D200 1.70760 0.00000 0.00016 -0.00001 0.00015 1.70775 D201 -0.39442 0.00000 0.00017 -0.00009 0.00008 -0.39434 D202 -2.47276 0.00001 0.00016 -0.00008 0.00008 -2.47267 D203 -0.37099 0.00000 0.00017 -0.00016 0.00001 -0.37098 D204 -2.47302 0.00000 0.00019 -0.00024 -0.00005 -2.47307 D205 1.73184 0.00001 0.00017 -0.00023 -0.00006 1.73178 D206 -2.46854 -0.00001 0.00017 -0.00023 -0.00006 -2.46860 D207 1.71262 -0.00001 0.00018 -0.00031 -0.00012 1.71250 D208 -0.36571 0.00000 0.00017 -0.00029 -0.00012 -0.36584 D209 1.12767 -0.00001 -0.00003 0.00021 0.00018 1.12785 D210 -0.97939 0.00000 -0.00003 0.00017 0.00014 -0.97925 D211 -3.01790 -0.00002 0.00000 0.00004 0.00004 -3.01786 D212 0.59395 0.00002 -0.00012 0.00111 0.00099 0.59494 D213 2.72941 0.00000 -0.00011 0.00093 0.00082 2.73023 D214 -1.51315 0.00001 -0.00014 0.00119 0.00105 -1.51210 D215 -0.68960 -0.00001 -0.00019 0.00002 -0.00017 -0.68977 D216 1.31851 0.00000 -0.00021 0.00005 -0.00016 1.31835 D217 -2.96295 0.00001 -0.00015 -0.00012 -0.00027 -2.96322 D218 1.40601 -0.00001 -0.00021 0.00006 -0.00014 1.40587 D219 -2.86906 0.00000 -0.00022 0.00009 -0.00013 -2.86920 D220 -0.86734 0.00001 -0.00016 -0.00008 -0.00024 -0.86758 D221 -2.78024 0.00000 -0.00020 0.00021 0.00001 -2.78023 D222 -0.77213 0.00001 -0.00022 0.00023 0.00001 -0.77212 D223 1.22959 0.00002 -0.00016 0.00007 -0.00009 1.22950 D224 -2.82750 0.00000 0.00014 0.00022 0.00036 -2.82714 D225 -0.70614 -0.00001 0.00012 0.00010 0.00022 -0.70591 D226 1.38756 0.00001 0.00013 0.00026 0.00038 1.38795 D227 -0.94697 -0.00002 0.00011 0.00006 0.00017 -0.94679 D228 1.11084 0.00000 0.00008 0.00002 0.00011 1.11094 D229 -3.07599 0.00000 0.00016 -0.00007 0.00010 -3.07589 D230 -2.95808 -0.00001 0.00011 0.00008 0.00020 -2.95788 D231 -0.90028 0.00001 0.00009 0.00004 0.00013 -0.90015 D232 1.19608 0.00001 0.00017 -0.00005 0.00012 1.19620 D233 1.28819 -0.00001 0.00009 0.00013 0.00022 1.28842 D234 -2.93719 0.00001 0.00006 0.00009 0.00016 -2.93703 D235 -0.84083 0.00001 0.00015 0.00000 0.00015 -0.84068 D236 1.16674 0.00001 0.00013 -0.00022 -0.00009 1.16665 D237 -1.05541 0.00002 0.00018 -0.00029 -0.00011 -1.05553 D238 -3.10160 0.00001 0.00018 -0.00033 -0.00015 -3.10175 D239 3.09071 -0.00001 0.00001 -0.00023 -0.00022 3.09048 D240 -0.01965 0.00001 -0.00019 0.00000 -0.00019 -0.01984 D241 -1.06043 0.00000 -0.00005 -0.00014 -0.00019 -1.06062 D242 1.04518 0.00000 -0.00006 -0.00011 -0.00018 1.04500 D243 3.13467 0.00000 -0.00005 -0.00012 -0.00018 3.13450 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.018497 0.001800 NO RMS Displacement 0.003665 0.001200 NO Predicted change in Energy=-2.261078D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 14:34:45 2014, MaxMem= 1048576000 cpu: 3.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.883687 -0.445441 -0.240871 2 6 0 5.432013 0.586903 1.358122 3 6 0 5.619617 1.881121 0.567267 4 6 0 5.663335 1.590552 -0.937920 5 6 0 6.583456 0.435576 -1.202977 6 1 0 6.588016 2.308240 0.850204 7 1 0 4.646319 1.314445 -1.268079 8 1 0 6.941725 0.289117 -2.215973 9 1 0 5.505308 0.752577 2.436050 10 8 0 6.457975 -0.358354 1.062920 11 8 0 4.157678 0.076906 1.025205 12 8 0 4.645244 2.860684 0.878494 13 1 0 3.788608 2.411114 0.978082 14 8 0 6.116847 2.728782 -1.656818 15 1 0 5.552673 3.465175 -1.363971 16 6 0 7.578221 -1.757943 -0.464797 17 8 0 8.687211 -1.823198 -1.215758 18 8 0 7.117495 -2.782707 0.001779 19 6 0 9.492019 -0.675354 -1.539398 20 1 0 9.387642 0.116167 -0.795202 21 1 0 10.521330 -1.037421 -1.562137 22 1 0 9.219603 -0.291296 -2.526142 23 6 0 2.425590 -0.585154 2.567965 24 6 0 1.452004 -0.840221 0.345164 25 6 0 1.988108 -2.271525 0.319466 26 6 0 3.418982 -2.286287 0.937737 27 6 0 3.697113 -1.027093 1.824322 28 1 0 2.210570 -1.316141 3.359043 29 1 0 2.075835 -2.632681 -0.707436 30 1 0 3.447645 -3.160143 1.607229 31 1 0 4.457850 -1.264544 2.572607 32 1 0 2.169827 -0.169766 -0.136183 33 8 0 1.270448 -0.484284 1.723514 34 8 0 0.247004 -0.606585 -0.339492 35 8 0 1.101014 -3.161713 0.985859 36 1 0 0.852689 -2.750281 1.830144 37 8 0 4.323463 -2.408325 -0.126122 38 1 0 5.228787 -2.602146 0.194657 39 6 0 2.670222 0.773206 3.249194 40 8 0 1.867440 1.769524 2.872114 41 8 0 3.568584 0.910793 4.048245 42 6 0 -1.971854 0.262067 0.151106 43 6 0 -3.574671 -0.819500 -1.259138 44 6 0 -3.136436 -2.098263 -0.508128 45 6 0 -1.610814 -2.178037 -0.489956 46 6 0 -1.015188 -0.947001 0.259669 47 1 0 -2.697926 0.169261 0.970274 48 1 0 -3.531171 -2.959381 -1.066626 49 1 0 -1.291980 -3.085713 0.034580 50 1 0 -0.881386 -1.177641 1.314168 51 1 0 -3.609697 -0.993186 -2.337704 52 8 0 -2.658920 0.258602 -1.099468 53 8 0 -4.848776 -0.489250 -0.763797 54 8 0 -3.582518 -2.115059 0.837762 55 1 0 -4.532157 -1.897742 0.833491 56 8 0 -1.195635 -2.215615 -1.844596 57 1 0 -0.343059 -1.748375 -1.877126 58 6 0 -1.279538 1.606321 0.348625 59 8 0 -1.717789 2.539563 -0.502134 60 8 0 -0.473518 1.825542 1.230399 61 6 0 -1.161983 3.860585 -0.332532 62 1 0 -1.657006 4.475326 -1.083219 63 1 0 -1.365864 4.230615 0.674629 64 1 0 -0.082663 3.839063 -0.499384 65 6 0 -7.198013 -0.047740 -1.112741 66 6 0 -6.736728 1.489976 0.691737 67 6 0 -5.614331 2.231082 -0.086901 68 6 0 -5.537829 1.751700 -1.544507 69 6 0 -5.751534 0.237714 -1.615835 70 1 0 -7.862931 -0.046926 -1.981971 71 1 0 -4.653392 2.037695 0.410637 72 1 0 -6.384769 2.208242 -2.069853 73 1 0 -5.631808 -0.120068 -2.645613 74 1 0 -6.324432 0.660718 1.271350 75 8 0 -7.695346 0.950297 -0.249047 76 8 0 -7.403470 2.324315 1.559656 77 1 0 -7.429067 3.202331 1.136810 78 8 0 -5.895536 3.627506 -0.058565 79 1 0 -5.369099 4.027628 -0.770531 80 8 0 -4.382153 2.241754 -2.197419 81 1 0 -3.597800 1.828987 -1.781992 82 6 0 -7.248008 -1.444722 -0.479456 83 8 0 -7.347741 -2.382369 -1.443078 84 8 0 -7.174276 -1.689213 0.703870 85 1 0 1.151282 1.437259 2.281047 86 6 0 -7.337617 -3.747406 -0.983908 87 1 0 -6.401422 -3.968876 -0.463952 88 1 0 -8.173748 -3.925927 -0.303692 89 1 0 -7.432574 -4.358380 -1.881466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1231817 0.0245127 0.0229021 Leave Link 202 at Thu Mar 27 14:34:45 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7851.0587971058 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 14:34:45 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= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 752 752 752 752 752 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 14:34:48 2014, MaxMem= 1048576000 cpu: 20.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 14:34:48 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.000309 0.000110 -0.000686 Rot= 1.000000 0.000020 -0.000044 0.000014 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 14:34:50 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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.96936209158 DIIS: error= 1.77D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96936209158 IErMin= 1 ErrMin= 1.77D-04 ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-05 BMatP= 3.93D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.402 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=9.06D-04 OVMax= 1.35D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 E= -2856.96943607223 Delta-E= -0.000073980653 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96943607223 IErMin= 2 ErrMin= 2.09D-05 ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-07 BMatP= 3.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-01 0.106D+01 Coeff: -0.605D-01 0.106D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.54D-06 MaxDP=1.27D-04 DE=-7.40D-05 OVMax= 2.64D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.39D-06 CP: 1.00D+00 1.07D+00 E= -2856.96943624744 Delta-E= -0.000000175205 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96943624744 IErMin= 3 ErrMin= 1.78D-05 ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 8.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-01 0.626D+00 0.422D+00 Coeff: -0.482D-01 0.626D+00 0.422D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=1.13D-04 DE=-1.75D-07 OVMax= 2.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.38D-07 CP: 1.00D+00 1.08D+00 4.65D-01 E= -2856.96943715167 Delta-E= -0.000000904229 Rises=F Damp=F DIIS: error= 5.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96943715167 IErMin= 4 ErrMin= 5.80D-06 ErrMax= 5.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-08 BMatP= 8.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.200D+00 0.236D+00 0.582D+00 Coeff: -0.171D-01 0.200D+00 0.236D+00 0.582D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.02D-07 MaxDP=3.92D-05 DE=-9.04D-07 OVMax= 8.43D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.92D-07 CP: 1.00D+00 1.09D+00 5.14D-01 6.64D-01 E= -2856.96943720912 Delta-E= -0.000000057449 Rises=F Damp=F DIIS: error= 2.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96943720912 IErMin= 5 ErrMin= 2.75D-06 ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 9.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-02 0.633D-01 0.108D+00 0.377D+00 0.457D+00 Coeff: -0.589D-02 0.633D-01 0.108D+00 0.377D+00 0.457D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=1.44D-05 DE=-5.74D-08 OVMax= 2.71D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.85D-08 CP: 1.00D+00 1.09D+00 5.26D-01 7.48D-01 5.79D-01 E= -2856.96943722362 Delta-E= -0.000000014503 Rises=F Damp=F DIIS: error= 5.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96943722362 IErMin= 6 ErrMin= 5.02D-07 ErrMax= 5.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-10 BMatP= 1.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-03 0.141D-02 0.203D-01 0.107D+00 0.223D+00 0.649D+00 Coeff: -0.446D-03 0.141D-02 0.203D-01 0.107D+00 0.223D+00 0.649D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.29D-08 MaxDP=4.92D-06 DE=-1.45D-08 OVMax= 5.42D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.01D-08 CP: 1.00D+00 1.09D+00 5.30D-01 7.60D-01 6.29D-01 CP: 7.40D-01 E= -2856.96943722448 Delta-E= -0.000000000864 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96943722448 IErMin= 7 ErrMin= 2.98D-07 ErrMax= 2.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 9.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.434D-03-0.725D-02-0.789D-03 0.201D-01 0.807D-01 0.391D+00 Coeff-Com: 0.516D+00 Coeff: 0.434D-03-0.725D-02-0.789D-03 0.201D-01 0.807D-01 0.391D+00 Coeff: 0.516D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=1.94D-06 DE=-8.64D-10 OVMax= 2.68D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.09D+00 5.30D-01 7.63D-01 6.42D-01 CP: 7.92D-01 6.10D-01 E= -2856.96943722470 Delta-E= -0.000000000215 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96943722470 IErMin= 8 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-03-0.453D-02-0.260D-02 0.106D-02 0.241D-01 0.163D+00 Coeff-Com: 0.301D+00 0.518D+00 Coeff: 0.305D-03-0.453D-02-0.260D-02 0.106D-02 0.241D-01 0.163D+00 Coeff: 0.301D+00 0.518D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.14D-09 MaxDP=7.82D-07 DE=-2.15D-10 OVMax= 9.83D-07 SCF Done: E(RB3LYP) = -2856.96943722 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0086 KE= 2.832504082433D+03 PE=-2.239374775625D+04 EE= 8.853215439483D+03 Leave Link 502 at Thu Mar 27 14:37:29 2014, MaxMem= 1048576000 cpu: 1267.1 (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 Thu Mar 27 14:37:29 2014, MaxMem= 1048576000 cpu: 4.5 (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 Thu Mar 27 14:37:29 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 Thu Mar 27 14:38:27 2014, MaxMem= 1048576000 cpu: 460.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.93198618D-01 1.55520392D-01-1.78057741D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034486 -0.000080116 0.000176802 2 6 -0.000006323 -0.000013443 0.000041147 3 6 -0.000007737 -0.000034201 -0.000030096 4 6 0.000049079 0.000078919 -0.000036517 5 6 -0.000006984 -0.000033598 -0.000082871 6 1 -0.000013000 0.000009397 -0.000000833 7 1 -0.000002899 -0.000020226 0.000010029 8 1 0.000042557 -0.000002633 0.000002205 9 1 0.000006856 0.000008357 -0.000008641 10 8 -0.000045960 0.000002794 -0.000071795 11 8 0.000013230 0.000063639 0.000032271 12 8 0.000001351 0.000022276 -0.000005644 13 1 0.000017881 -0.000011566 0.000001593 14 8 -0.000033887 -0.000027289 0.000019926 15 1 0.000001329 0.000008847 0.000003218 16 6 0.000045441 0.000024585 -0.000065112 17 8 -0.000044515 0.000029225 -0.000010646 18 8 -0.000002327 -0.000013488 0.000023819 19 6 -0.000018530 0.000018512 0.000028640 20 1 -0.000015634 0.000009119 0.000003698 21 1 -0.000012586 -0.000002958 0.000001003 22 1 0.000000000 0.000002587 -0.000001619 23 6 0.000048316 -0.000017408 -0.000026348 24 6 -0.000074285 -0.000015061 -0.000084197 25 6 0.000014650 -0.000026119 0.000014715 26 6 0.000032061 -0.000036468 -0.000026021 27 6 -0.000027200 -0.000027344 0.000005483 28 1 -0.000008576 0.000007834 0.000009005 29 1 -0.000000604 0.000003364 0.000004476 30 1 -0.000001426 0.000015565 0.000000512 31 1 -0.000014023 0.000014038 0.000013612 32 1 0.000005460 -0.000010544 -0.000005420 33 8 0.000021437 0.000033763 0.000042316 34 8 0.000047361 0.000023063 0.000016192 35 8 0.000026127 -0.000000994 0.000014234 36 1 -0.000011275 0.000001302 0.000001280 37 8 -0.000006616 0.000014193 0.000007674 38 1 -0.000033914 0.000003714 -0.000015250 39 6 -0.000078247 0.000040302 0.000006454 40 8 -0.000006797 -0.000025548 0.000023177 41 8 0.000026593 0.000005204 -0.000002839 42 6 -0.000003867 0.000026916 -0.000011230 43 6 0.000004396 0.000005232 -0.000028780 44 6 0.000005920 0.000008637 -0.000048283 45 6 -0.000005593 -0.000005442 0.000039580 46 6 0.000000973 -0.000056355 -0.000002274 47 1 0.000003178 0.000006581 -0.000017692 48 1 -0.000014299 0.000009122 0.000009659 49 1 0.000011093 0.000018462 -0.000009981 50 1 -0.000008562 -0.000000626 -0.000004126 51 1 -0.000002092 -0.000016619 0.000009284 52 8 0.000007928 0.000001292 0.000019121 53 8 -0.000008979 -0.000044388 0.000035204 54 8 -0.000028305 0.000000008 0.000019236 55 1 -0.000001223 -0.000010783 -0.000010525 56 8 0.000040179 0.000018218 0.000009279 57 1 -0.000005644 -0.000011559 0.000004414 58 6 0.000032500 0.000006595 0.000034017 59 8 -0.000010887 0.000010997 0.000004412 60 8 -0.000004259 0.000019606 -0.000001894 61 6 0.000009365 -0.000004143 -0.000011701 62 1 0.000003475 -0.000004126 0.000001949 63 1 -0.000004378 0.000002196 -0.000007380 64 1 -0.000004928 0.000000091 0.000004204 65 6 0.000023932 0.000005383 -0.000018414 66 6 -0.000010046 -0.000005446 -0.000019514 67 6 -0.000008432 -0.000010330 0.000005428 68 6 0.000034920 0.000024224 -0.000026400 69 6 -0.000034411 0.000009325 -0.000007831 70 1 0.000011702 -0.000000620 0.000000985 71 1 0.000003164 0.000008231 -0.000006985 72 1 0.000002419 -0.000003209 0.000007871 73 1 -0.000001707 -0.000010483 0.000005158 74 1 -0.000004967 0.000009862 -0.000001867 75 8 -0.000010689 0.000005773 0.000013740 76 8 -0.000009388 -0.000014420 0.000016203 77 1 0.000007534 -0.000007572 -0.000011070 78 8 0.000010890 0.000002083 -0.000020973 79 1 -0.000003196 0.000001494 0.000005560 80 8 -0.000011029 -0.000022905 0.000006966 81 1 0.000006097 -0.000002007 0.000003570 82 6 -0.000015573 -0.000014275 0.000060685 83 8 0.000010330 -0.000009530 -0.000028333 84 8 0.000012371 0.000013641 -0.000022715 85 1 0.000007639 -0.000005631 -0.000034487 86 6 -0.000001712 0.000003828 0.000002032 87 1 -0.000004969 -0.000001233 -0.000001066 88 1 0.000006233 0.000000413 -0.000000590 89 1 0.000002030 0.000001895 0.000005927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176802 RMS 0.000025355 Leave Link 716 at Thu Mar 27 14:38:27 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 0.000194620 RMS 0.000024169 Search for a local minimum. Step number 42 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24169D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 33 34 35 36 37 38 39 40 41 42 DE= -2.47D-06 DEPred=-2.26D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 1.0942D+00 6.3791D-02 Trust test= 1.09D+00 RLast= 2.13D-02 DXMaxT set to 6.51D-01 ITU= 1 1 0 1 1 0 1 -1 1 0 -1 1 -1 1 1 1 1 1 1 0 ITU= 1 0 0 0 -1 0 -1 1 1 0 1 0 0 1 0 1 0 -1 1 0 ITU= 1 0 Eigenvalues --- 0.00155 0.00239 0.00305 0.00343 0.00457 Eigenvalues --- 0.00565 0.00580 0.00605 0.00644 0.00709 Eigenvalues --- 0.00742 0.00862 0.00951 0.00968 0.01105 Eigenvalues --- 0.01156 0.01280 0.01303 0.01369 0.01372 Eigenvalues --- 0.01436 0.01469 0.01502 0.01544 0.01582 Eigenvalues --- 0.01656 0.01672 0.01713 0.01853 0.01857 Eigenvalues --- 0.02026 0.02143 0.02198 0.02271 0.02572 Eigenvalues --- 0.02765 0.02883 0.02992 0.03191 0.03245 Eigenvalues --- 0.03397 0.03520 0.03620 0.03791 0.03879 Eigenvalues --- 0.03972 0.04019 0.04142 0.04283 0.04342 Eigenvalues --- 0.04470 0.04551 0.04585 0.04644 0.04856 Eigenvalues --- 0.04906 0.04945 0.05010 0.05063 0.05114 Eigenvalues --- 0.05236 0.05260 0.05317 0.05333 0.05400 Eigenvalues --- 0.05468 0.05502 0.05590 0.05769 0.05843 Eigenvalues --- 0.05952 0.06048 0.06170 0.06285 0.06412 Eigenvalues --- 0.06531 0.06747 0.06767 0.06883 0.06924 Eigenvalues --- 0.06939 0.07028 0.07077 0.07147 0.07255 Eigenvalues --- 0.07531 0.07623 0.07653 0.07674 0.07959 Eigenvalues --- 0.08055 0.08691 0.08941 0.09460 0.09604 Eigenvalues --- 0.09664 0.09797 0.10235 0.10260 0.10265 Eigenvalues --- 0.10628 0.10672 0.10701 0.10730 0.11022 Eigenvalues --- 0.11612 0.12132 0.12483 0.12582 0.13147 Eigenvalues --- 0.14432 0.15521 0.15795 0.15891 0.15932 Eigenvalues --- 0.15958 0.15978 0.15992 0.16000 0.16002 Eigenvalues --- 0.16007 0.16009 0.16021 0.16025 0.16038 Eigenvalues --- 0.16065 0.16093 0.16111 0.16180 0.16452 Eigenvalues --- 0.16559 0.16597 0.16895 0.17179 0.17492 Eigenvalues --- 0.17713 0.18259 0.18507 0.18855 0.19216 Eigenvalues --- 0.19326 0.19945 0.20099 0.20362 0.20560 Eigenvalues --- 0.20741 0.21152 0.21531 0.22112 0.22412 Eigenvalues --- 0.23039 0.23763 0.24047 0.24266 0.24665 Eigenvalues --- 0.24683 0.24922 0.25006 0.25058 0.25107 Eigenvalues --- 0.25156 0.25600 0.25693 0.26235 0.26531 Eigenvalues --- 0.27094 0.27202 0.27479 0.27561 0.27727 Eigenvalues --- 0.27964 0.28115 0.28213 0.28397 0.28564 Eigenvalues --- 0.28723 0.29814 0.30274 0.30406 0.30449 Eigenvalues --- 0.30473 0.30549 0.30594 0.30609 0.30634 Eigenvalues --- 0.30719 0.30749 0.30763 0.30876 0.30932 Eigenvalues --- 0.30993 0.31019 0.31094 0.31179 0.31240 Eigenvalues --- 0.31300 0.31587 0.31683 0.31719 0.31775 Eigenvalues --- 0.31850 0.31901 0.31923 0.31930 0.31956 Eigenvalues --- 0.32095 0.32334 0.33038 0.33371 0.33834 Eigenvalues --- 0.36339 0.36697 0.37127 0.37556 0.38279 Eigenvalues --- 0.39025 0.39722 0.40097 0.40615 0.40825 Eigenvalues --- 0.41039 0.41074 0.41223 0.41868 0.41927 Eigenvalues --- 0.42498 0.42710 0.43000 0.43049 0.43568 Eigenvalues --- 0.43715 0.43856 0.44037 0.44076 0.44419 Eigenvalues --- 0.44894 0.46603 0.47339 0.49207 0.51494 Eigenvalues --- 0.51791 0.52123 0.53067 0.53162 0.53502 Eigenvalues --- 0.53672 0.53812 0.53883 0.54090 0.54108 Eigenvalues --- 0.54133 0.54253 0.54491 0.56172 0.61637 Eigenvalues --- 0.77774 0.82510 0.88383 0.90050 0.90341 Eigenvalues --- 0.92124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-5.26048085D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.62D-05 SmlDif= 1.00D-05 RMS Error= 0.6288894253D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.08433 0.09997 -0.09818 -0.10375 0.01762 Iteration 1 RMS(Cart)= 0.00206595 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 ITry= 1 IFail=0 DXMaxC= 1.34D-02 DCOld= 1.00D+10 DXMaxT= 6.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52968 0.00004 0.00000 0.00010 0.00010 2.52977 R2 2.59704 -0.00005 -0.00010 -0.00026 -0.00036 2.59668 R3 2.83785 -0.00007 0.00004 -0.00014 -0.00010 2.83775 R4 2.88804 0.00001 -0.00004 0.00005 0.00001 2.88805 R5 2.06556 -0.00001 -0.00003 0.00004 0.00001 2.06557 R6 2.69460 0.00000 0.00015 0.00020 0.00035 2.69495 R7 2.66904 -0.00003 -0.00002 -0.00016 -0.00018 2.66886 R8 2.89808 0.00001 -0.00002 -0.00003 -0.00005 2.89804 R9 2.07033 -0.00001 -0.00001 0.00001 -0.00001 2.07032 R10 2.67635 -0.00001 0.00004 -0.00001 0.00003 2.67639 R11 2.83512 0.00002 -0.00001 0.00001 0.00000 2.83513 R12 2.08690 0.00000 -0.00003 0.00002 -0.00001 2.08689 R13 2.68451 -0.00004 0.00003 -0.00008 -0.00005 2.68446 R14 2.04926 0.00001 -0.00003 0.00002 -0.00001 2.04924 R15 2.71853 0.00001 -0.00003 0.00009 0.00006 2.71859 R16 1.83785 -0.00001 0.00001 -0.00001 0.00000 1.83785 R17 1.83831 0.00001 -0.00001 0.00001 0.00000 1.83831 R18 2.53397 -0.00009 0.00000 -0.00005 -0.00005 2.53391 R19 2.29903 0.00002 0.00000 0.00002 0.00002 2.29905 R20 2.71885 -0.00001 0.00009 0.00008 0.00017 2.71902 R21 2.06251 0.00001 -0.00005 0.00002 -0.00003 2.06249 R22 2.06239 -0.00001 0.00001 -0.00001 0.00000 2.06239 R23 2.06610 0.00000 0.00000 0.00002 0.00001 2.06611 R24 2.90618 -0.00002 -0.00005 -0.00011 -0.00016 2.90602 R25 2.07559 0.00000 -0.00003 0.00001 -0.00001 2.07558 R26 2.71070 -0.00006 0.00005 0.00001 0.00006 2.71077 R27 2.90862 -0.00001 -0.00003 0.00008 0.00005 2.90867 R28 2.88868 0.00002 -0.00003 0.00000 -0.00003 2.88866 R29 2.06705 0.00000 -0.00001 0.00003 0.00002 2.06707 R30 2.71194 0.00001 -0.00005 0.00004 -0.00001 2.71193 R31 2.65597 -0.00009 -0.00002 -0.00015 -0.00016 2.65580 R32 2.94572 -0.00001 0.00001 -0.00007 -0.00006 2.94566 R33 2.06375 0.00000 -0.00001 0.00003 0.00001 2.06376 R34 2.68810 0.00000 -0.00001 -0.00004 -0.00005 2.68805 R35 2.95726 0.00003 0.00018 0.00033 0.00051 2.95777 R36 2.08099 -0.00001 -0.00005 -0.00006 -0.00011 2.08088 R37 2.64884 -0.00002 0.00007 0.00001 0.00009 2.64892 R38 2.06580 0.00000 -0.00002 0.00001 -0.00001 2.06579 R39 2.71753 -0.00001 -0.00003 0.00004 0.00001 2.71754 R40 1.83582 0.00000 0.00000 0.00000 0.00000 1.83582 R41 1.85162 -0.00004 0.00003 -0.00007 -0.00004 1.85158 R42 2.52071 -0.00002 -0.00001 -0.00010 -0.00011 2.52060 R43 2.28686 0.00002 -0.00002 0.00004 0.00002 2.28687 R44 1.86370 0.00002 0.00001 0.00003 0.00004 1.86373 R45 2.92074 0.00001 -0.00001 -0.00005 -0.00006 2.92068 R46 2.07597 -0.00002 -0.00002 0.00000 -0.00001 2.07596 R47 2.69642 -0.00002 -0.00003 -0.00002 -0.00004 2.69638 R48 2.88165 0.00004 0.00007 0.00013 0.00020 2.88185 R49 2.92224 -0.00002 -0.00002 -0.00010 -0.00011 2.92213 R50 2.06551 -0.00001 -0.00001 0.00002 0.00000 2.06552 R51 2.69006 0.00003 -0.00001 0.00012 0.00011 2.69017 R52 2.65758 0.00000 -0.00006 -0.00004 -0.00009 2.65749 R53 2.88715 0.00003 0.00003 0.00010 0.00013 2.88728 R54 2.07806 -0.00001 -0.00002 0.00000 -0.00001 2.07805 R55 2.67961 0.00002 0.00001 0.00006 0.00007 2.67968 R56 2.94710 -0.00003 0.00001 -0.00002 0.00000 2.94710 R57 2.07067 -0.00002 -0.00001 0.00000 -0.00001 2.07065 R58 2.67837 0.00000 -0.00002 -0.00001 -0.00003 2.67834 R59 2.05543 -0.00001 -0.00001 0.00002 0.00001 2.05545 R60 2.71846 0.00000 0.00001 0.00007 0.00008 2.71854 R61 1.84097 0.00000 0.00000 -0.00001 -0.00001 1.84096 R62 1.83824 -0.00001 0.00001 -0.00001 0.00000 1.83824 R63 2.52602 0.00000 0.00004 0.00006 0.00009 2.52611 R64 2.29526 0.00000 -0.00003 -0.00002 -0.00004 2.29522 R65 2.72722 0.00000 -0.00001 -0.00001 -0.00002 2.72720 R66 2.05840 -0.00001 -0.00001 0.00001 0.00000 2.05840 R67 2.06392 0.00000 0.00000 0.00002 0.00001 2.06394 R68 2.06425 -0.00001 -0.00001 0.00000 -0.00001 2.06424 R69 2.94390 -0.00003 0.00004 -0.00007 -0.00003 2.94388 R70 2.06809 -0.00001 -0.00001 0.00001 0.00000 2.06808 R71 2.66537 0.00001 -0.00003 -0.00004 -0.00007 2.66530 R72 2.90004 0.00000 0.00003 0.00003 0.00006 2.90011 R73 2.93686 0.00002 0.00002 -0.00001 0.00001 2.93687 R74 2.06457 -0.00001 -0.00001 0.00001 0.00000 2.06457 R75 2.73539 -0.00001 -0.00006 -0.00010 -0.00015 2.73524 R76 2.60066 -0.00001 0.00001 0.00001 0.00002 2.60068 R77 2.90322 0.00000 0.00001 0.00003 0.00005 2.90327 R78 2.07728 0.00000 -0.00001 0.00001 0.00000 2.07727 R79 2.69236 0.00000 0.00001 0.00000 0.00001 2.69237 R80 2.89252 0.00000 -0.00006 0.00006 0.00000 2.89252 R81 2.07158 -0.00001 -0.00001 0.00002 0.00001 2.07159 R82 2.67384 -0.00002 0.00004 -0.00005 -0.00002 2.67382 R83 2.07249 0.00000 -0.00003 0.00002 -0.00001 2.07248 R84 1.84223 0.00000 0.00000 -0.00001 -0.00001 1.84223 R85 1.83618 -0.00001 0.00001 -0.00002 -0.00001 1.83617 R86 1.84978 0.00001 -0.00001 0.00000 -0.00001 1.84977 R87 2.54776 0.00002 0.00002 0.00006 0.00008 2.54784 R88 2.28764 -0.00002 -0.00002 -0.00002 -0.00004 2.28760 R89 2.72164 -0.00001 -0.00001 -0.00002 -0.00004 2.72161 R90 2.06652 -0.00001 0.00000 0.00001 0.00000 2.06653 R91 2.06463 -0.00001 -0.00001 0.00001 0.00000 2.06463 R92 2.05964 -0.00001 -0.00001 0.00001 0.00000 2.05965 A1 2.17811 0.00002 0.00006 0.00026 0.00032 2.17844 A2 2.17946 -0.00016 -0.00010 -0.00061 -0.00071 2.17874 A3 1.91783 0.00015 0.00003 0.00035 0.00038 1.91821 A4 1.95383 0.00002 -0.00004 0.00000 -0.00004 1.95379 A5 1.94543 -0.00001 0.00005 0.00008 0.00013 1.94556 A6 1.86980 -0.00004 0.00011 0.00003 0.00014 1.86994 A7 1.83008 -0.00001 -0.00002 -0.00003 -0.00005 1.83003 A8 1.92589 0.00000 -0.00003 0.00006 0.00004 1.92593 A9 1.94015 0.00003 -0.00008 -0.00015 -0.00023 1.93992 A10 1.92937 0.00002 0.00001 0.00020 0.00021 1.92958 A11 1.88075 0.00001 0.00001 0.00006 0.00007 1.88082 A12 1.96877 -0.00002 -0.00008 -0.00006 -0.00014 1.96862 A13 1.87773 -0.00001 -0.00002 -0.00003 -0.00005 1.87768 A14 1.94587 0.00000 0.00002 -0.00001 0.00000 1.94587 A15 1.85639 0.00000 0.00007 -0.00016 -0.00009 1.85630 A16 1.91425 -0.00002 0.00002 -0.00021 -0.00019 1.91406 A17 1.89077 0.00001 0.00003 -0.00001 0.00003 1.89080 A18 1.93261 -0.00001 0.00000 -0.00003 -0.00003 1.93258 A19 1.89601 0.00000 -0.00005 -0.00004 -0.00009 1.89592 A20 1.90883 0.00002 0.00001 0.00020 0.00021 1.90903 A21 1.92094 0.00000 -0.00001 0.00008 0.00007 1.92101 A22 2.11441 -0.00001 -0.00004 -0.00016 -0.00021 2.11421 A23 2.10411 -0.00002 -0.00001 -0.00002 -0.00002 2.10409 A24 2.06193 0.00003 0.00004 0.00022 0.00026 2.06219 A25 2.05025 0.00001 0.00000 0.00017 0.00017 2.05041 A26 2.02087 0.00002 0.00007 -0.00008 -0.00001 2.02086 A27 1.88470 -0.00003 0.00007 -0.00013 -0.00005 1.88464 A28 1.84319 0.00001 -0.00001 0.00003 0.00002 1.84321 A29 2.10428 -0.00019 -0.00005 -0.00042 -0.00047 2.10381 A30 2.09885 0.00009 -0.00001 0.00009 0.00008 2.09893 A31 2.07943 0.00010 0.00005 0.00032 0.00037 2.07981 A32 2.15290 -0.00016 -0.00014 -0.00041 -0.00055 2.15235 A33 1.95164 -0.00001 -0.00007 -0.00007 -0.00014 1.95150 A34 1.84168 -0.00001 0.00015 -0.00004 0.00012 1.84180 A35 1.92185 0.00000 -0.00016 -0.00012 -0.00027 1.92158 A36 1.92303 0.00001 0.00003 0.00015 0.00018 1.92321 A37 1.91432 0.00000 0.00002 0.00004 0.00006 1.91438 A38 1.90999 0.00000 0.00003 0.00003 0.00006 1.91005 A39 1.89534 0.00000 0.00011 0.00018 0.00029 1.89563 A40 1.98380 -0.00001 -0.00005 -0.00001 -0.00005 1.98374 A41 1.91369 0.00007 0.00000 0.00007 0.00007 1.91376 A42 1.88931 0.00002 0.00004 -0.00009 -0.00005 1.88926 A43 1.87516 -0.00001 0.00005 -0.00008 -0.00004 1.87512 A44 1.90338 -0.00007 -0.00014 -0.00008 -0.00022 1.90316 A45 1.91385 -0.00002 -0.00011 -0.00015 -0.00026 1.91360 A46 1.86790 0.00000 -0.00009 -0.00017 -0.00026 1.86763 A47 2.03548 0.00010 0.00027 0.00031 0.00058 2.03606 A48 1.93227 0.00001 0.00002 0.00014 0.00016 1.93243 A49 1.81974 -0.00003 -0.00005 0.00000 -0.00005 1.81969 A50 1.89460 -0.00006 -0.00003 -0.00012 -0.00016 1.89445 A51 1.90088 -0.00002 -0.00015 -0.00032 -0.00047 1.90041 A52 1.93224 0.00000 0.00007 0.00006 0.00013 1.93237 A53 1.93839 0.00002 0.00005 0.00017 0.00022 1.93861 A54 1.87139 0.00001 -0.00001 -0.00004 -0.00006 1.87133 A55 1.96136 -0.00001 -0.00006 0.00005 -0.00001 1.96135 A56 1.85840 0.00000 0.00012 0.00008 0.00020 1.85860 A57 1.96084 0.00000 -0.00005 -0.00006 -0.00011 1.96073 A58 1.84683 0.00001 0.00009 0.00008 0.00017 1.84700 A59 1.86722 -0.00003 0.00006 -0.00021 -0.00015 1.86708 A60 1.86446 -0.00001 0.00008 0.00006 0.00014 1.86460 A61 1.96639 0.00002 -0.00014 0.00007 -0.00007 1.96633 A62 1.95578 0.00001 -0.00003 0.00006 0.00003 1.95581 A63 1.88891 0.00000 -0.00008 -0.00024 -0.00032 1.88859 A64 1.93874 -0.00001 -0.00007 0.00015 0.00008 1.93882 A65 1.90089 0.00000 0.00001 -0.00004 -0.00003 1.90087 A66 1.93717 0.00001 0.00008 0.00020 0.00028 1.93745 A67 1.88262 -0.00001 0.00007 -0.00010 -0.00003 1.88259 A68 1.91421 0.00001 -0.00001 0.00002 0.00000 1.91421 A69 2.03320 0.00001 -0.00002 -0.00001 -0.00004 2.03316 A70 2.10621 0.00004 -0.00008 0.00000 -0.00008 2.10613 A71 1.87708 0.00001 -0.00006 0.00004 -0.00002 1.87705 A72 1.94438 0.00001 0.00000 -0.00003 -0.00004 1.94434 A73 2.02462 -0.00005 -0.00008 0.00000 -0.00008 2.02454 A74 2.10664 0.00002 0.00002 -0.00003 -0.00001 2.10663 A75 2.15137 0.00003 0.00005 0.00003 0.00008 2.15146 A76 1.93350 -0.00001 -0.00001 -0.00004 -0.00005 1.93345 A77 1.86568 0.00001 0.00006 0.00009 0.00015 1.86583 A78 1.93660 -0.00003 0.00000 -0.00012 -0.00012 1.93648 A79 1.98175 0.00001 0.00013 0.00001 0.00014 1.98189 A80 1.91249 0.00000 -0.00005 -0.00001 -0.00006 1.91243 A81 1.85246 -0.00001 -0.00013 -0.00004 -0.00017 1.85229 A82 1.91163 0.00003 -0.00001 0.00007 0.00005 1.91169 A83 1.93575 -0.00001 -0.00002 -0.00011 -0.00013 1.93562 A84 1.97089 0.00001 0.00004 0.00008 0.00011 1.97100 A85 1.85447 -0.00001 0.00006 -0.00020 -0.00014 1.85432 A86 1.82517 0.00000 -0.00003 0.00006 0.00003 1.82521 A87 1.93462 0.00002 0.00003 0.00012 0.00015 1.93476 A88 1.94492 -0.00001 -0.00008 0.00007 -0.00001 1.94491 A89 1.90916 -0.00002 0.00002 0.00019 0.00021 1.90936 A90 1.87462 0.00000 -0.00001 -0.00008 -0.00009 1.87453 A91 1.96233 -0.00001 0.00001 -0.00012 -0.00012 1.96221 A92 1.90033 0.00001 0.00003 0.00010 0.00013 1.90045 A93 1.87783 0.00002 0.00005 0.00009 0.00014 1.87797 A94 1.93891 -0.00002 -0.00010 -0.00016 -0.00026 1.93865 A95 1.92397 0.00000 0.00001 0.00023 0.00023 1.92420 A96 1.91718 0.00001 0.00001 0.00006 0.00006 1.91725 A97 1.85722 0.00002 0.00006 0.00011 0.00017 1.85740 A98 1.88877 0.00001 0.00005 -0.00009 -0.00005 1.88873 A99 1.94815 -0.00003 -0.00004 -0.00012 -0.00016 1.94799 A100 1.92872 0.00000 -0.00007 -0.00018 -0.00025 1.92847 A101 1.90586 -0.00003 -0.00001 -0.00032 -0.00033 1.90553 A102 1.89843 -0.00002 -0.00003 -0.00012 -0.00015 1.89829 A103 1.92427 0.00003 0.00003 0.00014 0.00017 1.92444 A104 1.92552 0.00004 0.00004 0.00017 0.00020 1.92572 A105 1.88611 -0.00002 -0.00004 0.00007 0.00003 1.88614 A106 1.92368 0.00000 0.00001 0.00006 0.00007 1.92375 A107 1.99315 0.00002 0.00000 0.00009 0.00009 1.99323 A108 2.06985 -0.00007 -0.00002 -0.00014 -0.00016 2.06969 A109 1.87534 -0.00002 -0.00004 -0.00007 -0.00011 1.87522 A110 1.85039 0.00000 0.00001 0.00002 0.00003 1.85042 A111 1.96510 0.00000 -0.00015 -0.00011 -0.00026 1.96484 A112 2.15847 0.00002 0.00015 0.00020 0.00035 2.15882 A113 2.15749 -0.00002 0.00001 -0.00010 -0.00009 2.15740 A114 2.02417 -0.00001 0.00002 0.00003 0.00005 2.02422 A115 1.83442 0.00000 0.00000 -0.00003 -0.00003 1.83439 A116 1.92474 0.00000 -0.00001 -0.00001 -0.00001 1.92473 A117 1.92255 0.00000 0.00001 0.00001 0.00003 1.92258 A118 1.93851 0.00000 -0.00002 -0.00002 -0.00003 1.93848 A119 1.93359 0.00000 0.00001 0.00003 0.00004 1.93363 A120 1.90919 0.00000 0.00000 0.00001 0.00001 1.90920 A121 1.88336 0.00000 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1.11094 -0.00001 0.00006 -0.00051 -0.00045 1.11050 D229 -3.07589 0.00000 0.00012 -0.00054 -0.00042 -3.07631 D230 -2.95788 0.00000 0.00006 -0.00053 -0.00047 -2.95835 D231 -0.90015 0.00000 0.00005 -0.00046 -0.00041 -0.90056 D232 1.19620 0.00001 0.00011 -0.00049 -0.00038 1.19582 D233 1.28842 -0.00001 0.00007 -0.00055 -0.00048 1.28793 D234 -2.93703 -0.00001 0.00007 -0.00049 -0.00042 -2.93745 D235 -0.84068 0.00000 0.00012 -0.00052 -0.00040 -0.84108 D236 1.16665 0.00000 0.00013 -0.00049 -0.00036 1.16629 D237 -1.05553 0.00000 0.00013 -0.00058 -0.00045 -1.05597 D238 -3.10175 0.00000 0.00014 -0.00058 -0.00044 -3.10220 D239 3.09048 0.00000 0.00002 -0.00007 -0.00005 3.09044 D240 -0.01984 0.00001 -0.00018 0.00033 0.00014 -0.01970 D241 -1.06062 0.00000 -0.00011 -0.00014 -0.00024 -1.06087 D242 1.04500 0.00000 -0.00011 -0.00014 -0.00025 1.04475 D243 3.13450 0.00000 -0.00010 -0.00012 -0.00023 3.13427 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.013445 0.001800 NO RMS Displacement 0.002066 0.001200 NO Predicted change in Energy=-9.750303D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 14:38:28 2014, MaxMem= 1048576000 cpu: 3.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.882780 -0.446316 -0.243352 2 6 0 5.432551 0.585784 1.357284 3 6 0 5.620530 1.880217 0.566858 4 6 0 5.663066 1.590584 -0.938518 5 6 0 6.583004 0.435726 -1.204732 6 1 0 6.589361 2.306637 0.849350 7 1 0 4.645840 1.314508 -1.268045 8 1 0 6.941804 0.290308 -2.217683 9 1 0 5.507406 0.750860 2.435203 10 8 0 6.457180 -0.360660 1.060369 11 8 0 4.157427 0.077121 1.025758 12 8 0 4.647000 2.860239 0.879361 13 1 0 3.790267 2.411049 0.979814 14 8 0 6.115901 2.729300 -1.657022 15 1 0 5.551999 3.465494 -1.363149 16 6 0 7.576852 -1.758634 -0.469422 17 8 0 8.685949 -1.822347 -1.220310 18 8 0 7.115360 -2.784197 -0.005336 19 6 0 9.491591 -0.673651 -1.539229 20 1 0 9.385040 0.116101 -0.793484 21 1 0 10.521009 -1.035520 -1.560241 22 1 0 9.221458 -0.287495 -2.525790 23 6 0 2.426101 -0.585331 2.568706 24 6 0 1.451447 -0.840975 0.346445 25 6 0 1.986870 -2.272533 0.321607 26 6 0 3.418803 -2.286398 0.937362 27 6 0 3.697182 -1.027317 1.824507 28 1 0 2.211166 -1.316122 3.359978 29 1 0 2.072864 -2.635075 -0.704961 30 1 0 3.449700 -3.160760 1.606000 31 1 0 4.458160 -1.265011 2.572461 32 1 0 2.169659 -0.171396 -0.135567 33 8 0 1.270611 -0.484305 1.724693 34 8 0 0.246434 -0.606505 -0.337726 35 8 0 1.100949 -3.161655 0.990926 36 1 0 0.852270 -2.747841 1.833943 37 8 0 4.321433 -2.406466 -0.128353 38 1 0 5.227262 -2.601014 0.190485 39 6 0 2.670949 0.773163 3.249655 40 8 0 1.868059 1.769320 2.872584 41 8 0 3.569669 0.910911 4.048290 42 6 0 -1.972265 0.261909 0.152482 43 6 0 -3.574116 -0.819760 -1.258947 44 6 0 -3.136486 -2.098640 -0.507907 45 6 0 -1.610819 -2.178450 -0.487986 46 6 0 -1.015663 -0.947124 0.261531 47 1 0 -2.698943 0.169127 0.971104 48 1 0 -3.530717 -2.959571 -1.067036 49 1 0 -1.292535 -3.085874 0.037305 50 1 0 -0.881976 -1.177470 1.316117 51 1 0 -3.608406 -0.993385 -2.337548 52 8 0 -2.658460 0.258393 -1.098542 53 8 0 -4.848460 -0.489660 -0.764262 54 8 0 -3.584344 -2.115938 0.837427 55 1 0 -4.534146 -1.899385 0.831813 56 8 0 -1.193904 -2.216886 -1.842051 57 1 0 -0.341868 -1.748629 -1.874022 58 6 0 -1.280258 1.606348 0.350646 59 8 0 -1.719528 2.539877 -0.499351 60 8 0 -0.473911 1.825621 1.232077 61 6 0 -1.164323 3.861096 -0.329421 62 1 0 -1.659430 4.475715 -1.080154 63 1 0 -1.368673 4.230911 0.677730 64 1 0 -0.084948 3.840071 -0.495958 65 6 0 -7.197401 -0.047491 -1.114258 66 6 0 -6.736835 1.490898 0.689568 67 6 0 -5.613908 2.231536 -0.088760 68 6 0 -5.536411 1.751333 -1.546070 69 6 0 -5.750662 0.237402 -1.616876 70 1 0 -7.861880 -0.047250 -1.983822 71 1 0 -4.653286 2.038493 0.409520 72 1 0 -6.382766 2.207958 -2.072296 73 1 0 -5.630669 -0.120925 -2.646427 74 1 0 -6.324959 0.661790 1.269697 75 8 0 -7.695043 0.951095 -0.251438 76 8 0 -7.403782 2.325584 1.557018 77 1 0 -7.429298 3.203374 1.133706 78 8 0 -5.895142 3.627979 -0.061463 79 1 0 -5.368012 4.027737 -0.773112 80 8 0 -4.380030 2.240644 -2.198269 81 1 0 -3.596168 1.828064 -1.781742 82 6 0 -7.247700 -1.444051 -0.479987 83 8 0 -7.346209 -2.382372 -1.443134 84 8 0 -7.174938 -1.687703 0.703550 85 1 0 1.152137 1.436946 2.281258 86 6 0 -7.336156 -3.747078 -0.983039 87 1 0 -6.400312 -3.968000 -0.462212 88 1 0 -8.172764 -3.925330 -0.303336 89 1 0 -7.430281 -4.358690 -1.880252 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1231557 0.0245153 0.0229048 Leave Link 202 at Thu Mar 27 14:38:28 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7851.2130360504 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 14:38:28 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= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 752 752 752 752 752 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 14:38:30 2014, MaxMem= 1048576000 cpu: 20.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 14:38:31 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.000116 -0.000080 -0.000376 Rot= 1.000000 0.000001 -0.000022 0.000016 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 14:38:32 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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.96940874879 DIIS: error= 9.20D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96940874879 IErMin= 1 ErrMin= 9.20D-05 ErrMax= 9.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 1.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.402 Goal= None Shift= 0.000 RMSDP=8.05D-06 MaxDP=5.26D-04 OVMax= 8.63D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.05D-06 CP: 1.00D+00 E= -2856.96943759915 Delta-E= -0.000028850363 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96943759915 IErMin= 2 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-07 BMatP= 1.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-01 0.105D+01 Coeff: -0.522D-01 0.105D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=1.27D-04 DE=-2.89D-05 OVMax= 2.81D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.80D-06 CP: 1.00D+00 1.06D+00 E= -2856.96943748977 Delta-E= 0.000000109378 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96943759915 IErMin= 2 ErrMin= 1.10D-05 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-07 BMatP= 3.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-01 0.649D+00 0.400D+00 Coeff: -0.485D-01 0.649D+00 0.400D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.05D-04 DE= 1.09D-07 OVMax= 2.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.48D-07 CP: 1.00D+00 1.08D+00 4.61D-01 E= -2856.96943804451 Delta-E= -0.000000554732 Rises=F Damp=F DIIS: error= 2.77D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96943804451 IErMin= 4 ErrMin= 2.77D-06 ErrMax= 2.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-08 BMatP= 3.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.212D+00 0.193D+00 0.613D+00 Coeff: -0.176D-01 0.212D+00 0.193D+00 0.613D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=2.66D-05 DE=-5.55D-07 OVMax= 6.27D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 1.08D+00 4.87D-01 7.10D-01 E= -2856.96943805918 Delta-E= -0.000000014670 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96943805918 IErMin= 5 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-09 BMatP= 2.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-02 0.633D-01 0.789D-01 0.396D+00 0.468D+00 Coeff: -0.570D-02 0.633D-01 0.789D-01 0.396D+00 0.468D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=9.97D-08 MaxDP=9.25D-06 DE=-1.47D-08 OVMax= 2.15D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.55D-08 CP: 1.00D+00 1.08D+00 4.89D-01 7.89D-01 5.96D-01 E= -2856.96943806458 Delta-E= -0.000000005399 Rises=F Damp=F DIIS: error= 3.04D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96943806458 IErMin= 6 ErrMin= 3.04D-07 ErrMax= 3.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-10 BMatP= 7.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-03 0.481D-02 0.154D-01 0.119D+00 0.225D+00 0.637D+00 Coeff: -0.661D-03 0.481D-02 0.154D-01 0.119D+00 0.225D+00 0.637D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=1.90D-06 DE=-5.40D-09 OVMax= 3.09D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.77D-08 CP: 1.00D+00 1.08D+00 4.93D-01 8.03D-01 6.38D-01 CP: 7.31D-01 E= -2856.96943806473 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96943806473 IErMin= 7 ErrMin= 1.63D-07 ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-11 BMatP= 3.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-03-0.436D-02 0.732D-03 0.307D-01 0.870D-01 0.389D+00 Coeff-Com: 0.497D+00 Coeff: 0.215D-03-0.436D-02 0.732D-03 0.307D-01 0.870D-01 0.389D+00 Coeff: 0.497D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=9.60D-07 DE=-1.51D-10 OVMax= 1.63D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.13D-09 CP: 1.00D+00 1.08D+00 4.94D-01 8.04D-01 6.48D-01 CP: 7.67D-01 5.91D-01 E= -2856.96943806515 Delta-E= -0.000000000427 Rises=F Damp=F DIIS: error= 5.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96943806515 IErMin= 8 ErrMin= 5.37D-08 ErrMax= 5.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-12 BMatP= 6.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.361D-02-0.187D-02 0.218D-02 0.219D-01 0.153D+00 Coeff-Com: 0.310D+00 0.519D+00 Coeff: 0.233D-03-0.361D-02-0.187D-02 0.218D-02 0.219D-01 0.153D+00 Coeff: 0.310D+00 0.519D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.09D-09 MaxDP=3.51D-07 DE=-4.27D-10 OVMax= 8.55D-07 SCF Done: E(RB3LYP) = -2856.96943807 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0086 KE= 2.832504770546D+03 PE=-2.239405235057D+04 EE= 8.853365105913D+03 Leave Link 502 at Thu Mar 27 14:41:13 2014, MaxMem= 1048576000 cpu: 1280.8 (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 Thu Mar 27 14:41:14 2014, MaxMem= 1048576000 cpu: 4.4 (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 Thu Mar 27 14:41:14 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 Thu Mar 27 14:42:11 2014, MaxMem= 1048576000 cpu: 452.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.94308183D-01 1.56169371D-01-1.77626818D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044800 -0.000044928 0.000035301 2 6 0.000036097 -0.000087905 0.000015501 3 6 -0.000013357 -0.000003641 -0.000007931 4 6 0.000033689 0.000053225 -0.000047599 5 6 -0.000011649 -0.000016089 -0.000009300 6 1 -0.000002083 0.000001754 0.000000667 7 1 -0.000011582 -0.000006504 0.000008401 8 1 0.000022984 -0.000007865 -0.000003772 9 1 0.000000929 0.000005803 -0.000006958 10 8 -0.000084612 0.000065730 0.000031348 11 8 0.000003703 0.000054957 0.000011029 12 8 -0.000002560 0.000007641 -0.000005654 13 1 0.000008342 -0.000003875 -0.000004633 14 8 -0.000021142 -0.000037967 0.000020955 15 1 -0.000000531 0.000005220 0.000006993 16 6 0.000002363 0.000027899 -0.000058051 17 8 -0.000013263 0.000025498 0.000009561 18 8 0.000034755 0.000000229 0.000021722 19 6 -0.000029183 -0.000028466 0.000004805 20 1 0.000011902 0.000011301 -0.000009667 21 1 -0.000009288 -0.000001947 0.000004085 22 1 0.000010562 0.000010255 0.000009210 23 6 -0.000009622 -0.000004475 -0.000001287 24 6 -0.000046003 -0.000016431 -0.000074570 25 6 0.000024345 -0.000027953 0.000013917 26 6 0.000056965 0.000005135 -0.000037828 27 6 -0.000002431 -0.000050796 -0.000011993 28 1 0.000010066 -0.000006109 0.000004512 29 1 -0.000000738 -0.000003134 0.000008451 30 1 -0.000008806 0.000006269 0.000009848 31 1 -0.000010635 0.000014129 0.000011672 32 1 -0.000002022 -0.000001680 0.000004503 33 8 0.000026250 0.000058281 0.000041743 34 8 0.000050467 0.000009936 0.000032183 35 8 -0.000000403 0.000006758 -0.000001537 36 1 -0.000005648 0.000000045 -0.000003104 37 8 -0.000041777 0.000029619 0.000030567 38 1 -0.000019418 -0.000016430 -0.000010158 39 6 -0.000006983 0.000004046 -0.000008399 40 8 -0.000022999 0.000012577 0.000003816 41 8 0.000003998 0.000003584 0.000004377 42 6 -0.000007461 0.000004055 0.000018182 43 6 0.000032612 0.000004096 -0.000014095 44 6 0.000008359 -0.000021600 0.000006752 45 6 -0.000009478 -0.000033898 0.000024404 46 6 -0.000014956 -0.000003758 -0.000002969 47 1 -0.000005857 -0.000012207 -0.000002593 48 1 0.000019320 0.000001980 -0.000008092 49 1 -0.000010918 0.000010007 0.000011393 50 1 0.000006296 0.000002294 -0.000005176 51 1 -0.000006185 0.000007814 0.000005449 52 8 0.000019060 -0.000010736 -0.000004483 53 8 -0.000032381 0.000000780 -0.000004589 54 8 0.000023504 -0.000006326 0.000010015 55 1 0.000009794 0.000017954 0.000012632 56 8 -0.000017216 0.000014893 -0.000024270 57 1 -0.000008117 -0.000001685 0.000004013 58 6 0.000005128 0.000025619 -0.000022400 59 8 -0.000005627 -0.000012480 0.000006963 60 8 -0.000004378 -0.000019071 0.000008919 61 6 0.000007052 -0.000001219 -0.000006092 62 1 0.000004983 -0.000003358 0.000002167 63 1 -0.000002316 0.000000824 -0.000008609 64 1 -0.000005240 0.000000826 0.000002974 65 6 0.000018983 -0.000018097 -0.000008647 66 6 0.000027035 -0.000006646 0.000021746 67 6 -0.000016116 -0.000014239 0.000002064 68 6 0.000028554 0.000031864 -0.000017820 69 6 -0.000020103 -0.000007051 -0.000006383 70 1 0.000004206 -0.000000020 0.000007235 71 1 -0.000000363 0.000003149 -0.000004231 72 1 0.000000433 -0.000009484 0.000008350 73 1 -0.000000463 0.000003455 -0.000000763 74 1 0.000002942 0.000006942 -0.000011578 75 8 -0.000030238 0.000014857 -0.000004852 76 8 -0.000009495 0.000002910 -0.000008194 77 1 0.000001775 0.000002444 -0.000001218 78 8 0.000003885 0.000002644 -0.000010486 79 1 -0.000002243 -0.000000360 0.000002991 80 8 -0.000034229 -0.000013025 -0.000007339 81 1 0.000008846 -0.000001250 -0.000001141 82 6 -0.000007022 -0.000010068 -0.000013230 83 8 -0.000000545 0.000007093 -0.000000597 84 8 0.000006792 -0.000002091 -0.000005453 85 1 0.000001396 -0.000002751 -0.000000794 86 6 -0.000000852 -0.000007409 0.000001760 87 1 -0.000002881 -0.000002879 -0.000000627 88 1 0.000006205 -0.000000179 -0.000001652 89 1 0.000002036 0.000001690 0.000007643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087905 RMS 0.000019693 Leave Link 716 at Thu Mar 27 14:42:11 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 0.000077265 RMS 0.000015182 Search for a local minimum. Step number 43 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15182D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 33 34 35 36 37 38 39 40 41 42 43 DE= -8.40D-07 DEPred=-9.75D-07 R= 8.62D-01 Trust test= 8.62D-01 RLast= 1.72D-02 DXMaxT set to 6.51D-01 ITU= 0 1 1 0 1 1 0 1 -1 1 0 -1 1 -1 1 1 1 1 1 1 ITU= 0 1 0 0 0 -1 0 -1 1 1 0 1 0 0 1 0 1 0 -1 1 ITU= 0 1 0 Eigenvalues --- 0.00143 0.00243 0.00312 0.00335 0.00439 Eigenvalues --- 0.00540 0.00579 0.00599 0.00610 0.00726 Eigenvalues --- 0.00774 0.00871 0.00918 0.00987 0.01107 Eigenvalues --- 0.01159 0.01280 0.01303 0.01370 0.01383 Eigenvalues --- 0.01435 0.01473 0.01518 0.01546 0.01585 Eigenvalues --- 0.01656 0.01685 0.01713 0.01841 0.01859 Eigenvalues --- 0.02042 0.02143 0.02198 0.02244 0.02600 Eigenvalues --- 0.02772 0.02902 0.02992 0.03185 0.03245 Eigenvalues --- 0.03424 0.03536 0.03626 0.03797 0.03870 Eigenvalues --- 0.03983 0.04023 0.04144 0.04287 0.04345 Eigenvalues --- 0.04470 0.04558 0.04586 0.04645 0.04853 Eigenvalues --- 0.04945 0.04953 0.05017 0.05057 0.05115 Eigenvalues --- 0.05239 0.05261 0.05324 0.05341 0.05399 Eigenvalues --- 0.05476 0.05500 0.05603 0.05838 0.05842 Eigenvalues --- 0.05957 0.06049 0.06184 0.06301 0.06413 Eigenvalues --- 0.06530 0.06763 0.06815 0.06891 0.06923 Eigenvalues --- 0.06941 0.07031 0.07090 0.07151 0.07249 Eigenvalues --- 0.07539 0.07629 0.07648 0.07686 0.07955 Eigenvalues --- 0.08095 0.08746 0.08936 0.09478 0.09647 Eigenvalues --- 0.09683 0.09801 0.10235 0.10262 0.10274 Eigenvalues --- 0.10623 0.10672 0.10700 0.10731 0.11049 Eigenvalues --- 0.11615 0.12147 0.12496 0.12583 0.13152 Eigenvalues --- 0.14443 0.15490 0.15812 0.15890 0.15929 Eigenvalues --- 0.15959 0.15978 0.15994 0.16000 0.16001 Eigenvalues --- 0.16007 0.16016 0.16022 0.16026 0.16038 Eigenvalues --- 0.16069 0.16103 0.16125 0.16181 0.16473 Eigenvalues --- 0.16587 0.16741 0.16866 0.17198 0.17494 Eigenvalues --- 0.17728 0.18263 0.18493 0.18830 0.19221 Eigenvalues --- 0.19514 0.19954 0.20097 0.20382 0.20560 Eigenvalues --- 0.20773 0.21157 0.21541 0.22041 0.22667 Eigenvalues --- 0.23131 0.23805 0.23972 0.24284 0.24616 Eigenvalues --- 0.24741 0.24925 0.25009 0.25060 0.25110 Eigenvalues --- 0.25266 0.25538 0.25742 0.26192 0.26576 Eigenvalues --- 0.27142 0.27253 0.27467 0.27685 0.27828 Eigenvalues --- 0.28030 0.28127 0.28250 0.28480 0.28526 Eigenvalues --- 0.28631 0.29875 0.30305 0.30401 0.30448 Eigenvalues --- 0.30476 0.30589 0.30602 0.30616 0.30640 Eigenvalues --- 0.30718 0.30747 0.30764 0.30877 0.30933 Eigenvalues --- 0.30990 0.31020 0.31094 0.31180 0.31247 Eigenvalues --- 0.31310 0.31588 0.31687 0.31769 0.31826 Eigenvalues --- 0.31884 0.31907 0.31923 0.31931 0.31956 Eigenvalues --- 0.32272 0.32427 0.33132 0.33476 0.33877 Eigenvalues --- 0.36307 0.36856 0.37350 0.37576 0.38733 Eigenvalues --- 0.39435 0.39558 0.40102 0.40608 0.40816 Eigenvalues --- 0.41037 0.41079 0.41268 0.41722 0.41994 Eigenvalues --- 0.42538 0.42819 0.43015 0.43141 0.43399 Eigenvalues --- 0.43711 0.43854 0.44049 0.44128 0.44377 Eigenvalues --- 0.44565 0.46656 0.47339 0.49262 0.51557 Eigenvalues --- 0.51771 0.52149 0.53093 0.53166 0.53506 Eigenvalues --- 0.53662 0.53815 0.53884 0.54088 0.54096 Eigenvalues --- 0.54109 0.54296 0.54547 0.56144 0.63493 Eigenvalues --- 0.76157 0.82955 0.88324 0.90050 0.90338 Eigenvalues --- 0.92012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.85968651D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.72D-06 SmlDif= 1.00D-05 RMS Error= 0.3407594449D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.97488 0.11824 -0.15059 0.04522 0.01225 Iteration 1 RMS(Cart)= 0.00090569 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 4.90D-03 DCOld= 1.00D+10 DXMaxT= 6.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52977 0.00000 0.00001 0.00002 0.00003 2.52981 R2 2.59668 0.00003 -0.00002 -0.00005 -0.00006 2.59661 R3 2.83775 -0.00003 0.00000 -0.00007 -0.00007 2.83768 R4 2.88805 0.00001 -0.00001 0.00005 0.00005 2.88809 R5 2.06557 -0.00001 0.00001 -0.00003 -0.00002 2.06555 R6 2.69495 -0.00005 0.00002 -0.00005 -0.00003 2.69492 R7 2.66886 -0.00001 0.00000 -0.00008 -0.00008 2.66878 R8 2.89804 0.00001 0.00000 0.00001 0.00000 2.89804 R9 2.07032 0.00000 0.00000 -0.00001 -0.00001 2.07032 R10 2.67639 -0.00001 0.00000 0.00002 0.00002 2.67641 R11 2.83513 0.00001 0.00000 0.00001 0.00001 2.83513 R12 2.08689 0.00001 0.00000 0.00001 0.00001 2.08690 R13 2.68446 -0.00005 -0.00001 -0.00010 -0.00011 2.68436 R14 2.04924 0.00001 0.00000 0.00001 0.00000 2.04925 R15 2.71859 0.00001 0.00001 0.00002 0.00003 2.71861 R16 1.83785 -0.00001 0.00000 0.00000 0.00000 1.83785 R17 1.83831 0.00001 0.00000 0.00001 0.00001 1.83832 R18 2.53391 -0.00003 0.00000 -0.00004 -0.00003 2.53388 R19 2.29905 -0.00001 0.00001 0.00000 0.00001 2.29906 R20 2.71902 -0.00002 0.00002 0.00000 0.00002 2.71904 R21 2.06249 0.00000 0.00000 -0.00002 -0.00002 2.06246 R22 2.06239 -0.00001 0.00000 -0.00002 -0.00002 2.06238 R23 2.06611 -0.00001 0.00000 -0.00002 -0.00002 2.06609 R24 2.90602 0.00001 -0.00001 -0.00010 -0.00010 2.90592 R25 2.07558 0.00001 0.00000 0.00002 0.00001 2.07559 R26 2.71077 -0.00003 0.00002 -0.00003 -0.00002 2.71075 R27 2.90867 0.00000 0.00001 0.00004 0.00005 2.90873 R28 2.88866 0.00001 0.00000 0.00006 0.00005 2.88871 R29 2.06707 0.00000 0.00001 -0.00002 -0.00001 2.06706 R30 2.71193 0.00004 0.00001 0.00009 0.00009 2.71202 R31 2.65580 -0.00005 0.00000 -0.00015 -0.00016 2.65565 R32 2.94566 -0.00001 0.00000 0.00001 0.00001 2.94567 R33 2.06376 -0.00001 0.00001 -0.00002 -0.00001 2.06375 R34 2.68805 0.00000 -0.00001 0.00000 -0.00001 2.68804 R35 2.95777 0.00001 0.00002 0.00006 0.00008 2.95785 R36 2.08088 0.00000 0.00000 -0.00003 -0.00003 2.08085 R37 2.64892 -0.00005 -0.00001 -0.00003 -0.00004 2.64888 R38 2.06579 0.00000 0.00000 -0.00002 -0.00002 2.06578 R39 2.71754 0.00001 0.00000 0.00001 0.00001 2.71755 R40 1.83582 0.00000 0.00000 0.00000 0.00000 1.83581 R41 1.85158 -0.00002 0.00000 -0.00002 -0.00002 1.85156 R42 2.52060 0.00002 -0.00001 -0.00003 -0.00004 2.52056 R43 2.28687 0.00001 0.00001 0.00000 0.00001 2.28688 R44 1.86373 0.00000 0.00000 0.00001 0.00002 1.86375 R45 2.92068 -0.00001 0.00000 0.00001 0.00001 2.92069 R46 2.07596 0.00000 0.00001 -0.00002 -0.00001 2.07595 R47 2.69638 0.00000 -0.00001 -0.00002 -0.00003 2.69635 R48 2.88185 -0.00001 0.00000 0.00004 0.00004 2.88189 R49 2.92213 0.00003 0.00001 0.00005 0.00006 2.92218 R50 2.06552 -0.00001 0.00000 -0.00002 -0.00002 2.06550 R51 2.69017 0.00000 0.00000 -0.00002 -0.00002 2.69015 R52 2.65749 0.00004 0.00000 0.00003 0.00003 2.65752 R53 2.88728 -0.00004 -0.00002 -0.00007 -0.00009 2.88719 R54 2.07805 0.00000 0.00001 -0.00003 -0.00002 2.07803 R55 2.67968 0.00001 0.00001 0.00003 0.00004 2.67972 R56 2.94710 -0.00001 -0.00002 0.00000 -0.00001 2.94708 R57 2.07065 -0.00001 0.00001 -0.00003 -0.00002 2.07064 R58 2.67834 0.00001 0.00001 -0.00001 0.00000 2.67834 R59 2.05545 -0.00001 0.00000 -0.00001 -0.00001 2.05544 R60 2.71854 0.00003 0.00001 0.00002 0.00003 2.71857 R61 1.84096 -0.00001 0.00000 0.00000 0.00000 1.84095 R62 1.83824 -0.00001 0.00000 -0.00002 -0.00002 1.83822 R63 2.52611 -0.00002 0.00000 -0.00002 -0.00002 2.52609 R64 2.29522 0.00000 0.00000 -0.00002 -0.00002 2.29520 R65 2.72720 0.00000 0.00000 0.00000 0.00000 2.72720 R66 2.05840 -0.00001 0.00000 -0.00002 -0.00002 2.05838 R67 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 R68 2.06424 -0.00001 0.00000 -0.00002 -0.00002 2.06422 R69 2.94388 -0.00001 -0.00001 -0.00003 -0.00004 2.94383 R70 2.06808 -0.00001 0.00000 -0.00003 -0.00003 2.06806 R71 2.66530 0.00002 0.00000 0.00004 0.00003 2.66534 R72 2.90011 0.00000 0.00000 0.00003 0.00004 2.90014 R73 2.93687 -0.00001 -0.00001 0.00002 0.00001 2.93688 R74 2.06457 -0.00001 0.00000 -0.00003 -0.00002 2.06455 R75 2.73524 0.00002 0.00000 -0.00001 -0.00001 2.73523 R76 2.60068 0.00000 0.00001 0.00001 0.00001 2.60070 R77 2.90327 0.00000 0.00000 0.00003 0.00003 2.90330 R78 2.07727 0.00000 0.00000 -0.00001 0.00000 2.07727 R79 2.69237 0.00000 0.00000 0.00002 0.00001 2.69238 R80 2.89252 0.00001 0.00000 -0.00003 -0.00003 2.89249 R81 2.07159 -0.00001 0.00001 -0.00003 -0.00002 2.07157 R82 2.67382 -0.00002 -0.00001 -0.00002 -0.00003 2.67379 R83 2.07248 0.00000 0.00000 -0.00002 -0.00001 2.07247 R84 1.84223 0.00000 0.00000 0.00000 0.00001 1.84223 R85 1.83617 -0.00001 0.00000 -0.00001 -0.00001 1.83616 R86 1.84977 0.00001 0.00000 0.00001 0.00001 1.84978 R87 2.54784 -0.00001 0.00001 0.00000 0.00001 2.54785 R88 2.28760 0.00000 0.00000 -0.00002 -0.00002 2.28758 R89 2.72161 0.00000 0.00000 0.00000 0.00000 2.72160 R90 2.06653 0.00000 0.00000 -0.00001 -0.00001 2.06652 R91 2.06463 -0.00001 0.00000 -0.00002 -0.00001 2.06462 R92 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 A1 2.17844 -0.00001 0.00001 0.00006 0.00007 2.17850 A2 2.17874 -0.00006 -0.00002 -0.00034 -0.00036 2.17838 A3 1.91821 0.00007 0.00001 0.00024 0.00025 1.91846 A4 1.95379 0.00002 -0.00001 -0.00001 -0.00002 1.95378 A5 1.94556 -0.00001 0.00000 0.00007 0.00007 1.94563 A6 1.86994 -0.00007 -0.00003 -0.00001 -0.00004 1.86990 A7 1.83003 -0.00001 0.00000 0.00001 0.00001 1.83004 A8 1.92593 0.00000 0.00001 -0.00002 -0.00001 1.92592 A9 1.93992 0.00008 0.00002 -0.00004 -0.00001 1.93990 A10 1.92958 0.00001 0.00000 0.00010 0.00010 1.92968 A11 1.88082 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-1.49367 0.00000 0.00014 -0.00003 0.00011 -1.49356 D176 0.65245 0.00000 0.00017 -0.00007 0.00010 0.65255 D177 3.08625 0.00000 0.00005 0.00011 0.00015 3.08640 D178 0.01257 0.00000 -0.00005 0.00000 -0.00005 0.01251 D179 -3.11202 0.00000 -0.00002 -0.00061 -0.00063 -3.11265 D180 -1.02151 -0.00001 -0.00002 -0.00064 -0.00066 -1.02218 D181 1.08753 -0.00001 -0.00002 -0.00065 -0.00067 1.08685 D182 -2.56233 0.00000 0.00007 -0.00077 -0.00070 -2.56303 D183 1.60439 -0.00001 0.00005 -0.00060 -0.00055 1.60384 D184 -0.49642 0.00000 0.00005 -0.00065 -0.00060 -0.49701 D185 1.68324 0.00001 0.00006 -0.00072 -0.00067 1.68258 D186 -0.43322 0.00000 0.00004 -0.00056 -0.00052 -0.43374 D187 -2.53403 0.00001 0.00004 -0.00060 -0.00056 -2.53459 D188 -0.51722 0.00000 0.00004 -0.00077 -0.00073 -0.51796 D189 -2.63369 -0.00002 0.00002 -0.00061 -0.00058 -2.63427 D190 1.54869 -0.00001 0.00002 -0.00065 -0.00063 1.54806 D191 -0.68527 0.00001 -0.00003 0.00040 0.00037 -0.68489 D192 -2.74473 0.00000 -0.00003 0.00040 0.00036 -2.74437 D193 1.48662 0.00000 -0.00005 0.00047 0.00042 1.48705 D194 -1.40351 0.00000 0.00024 -0.00066 -0.00042 -1.40393 D195 1.70601 0.00000 0.00013 -0.00060 -0.00046 1.70555 D196 0.64079 0.00000 0.00020 -0.00059 -0.00039 0.64040 D197 -2.53288 0.00000 0.00010 -0.00054 -0.00043 -2.53331 D198 2.66949 0.00000 0.00023 -0.00066 -0.00043 2.66906 D199 -0.50417 -0.00001 0.00013 -0.00061 -0.00048 -0.50465 D200 1.70746 0.00000 0.00008 -0.00054 -0.00046 1.70700 D201 -0.39468 0.00000 0.00006 -0.00050 -0.00043 -0.39511 D202 -2.47301 0.00000 0.00008 -0.00051 -0.00043 -2.47344 D203 -0.37131 0.00000 0.00007 -0.00056 -0.00049 -0.37181 D204 -2.47346 0.00000 0.00006 -0.00052 -0.00047 -2.47392 D205 1.73140 0.00000 0.00007 -0.00054 -0.00047 1.73094 D206 -2.46907 0.00000 0.00008 -0.00055 -0.00047 -2.46954 D207 1.71198 0.00000 0.00007 -0.00052 -0.00045 1.71153 D208 -0.36635 0.00000 0.00008 -0.00053 -0.00045 -0.36680 D209 1.12806 0.00000 -0.00003 0.00020 0.00017 1.12824 D210 -0.97904 0.00000 -0.00003 0.00020 0.00017 -0.97887 D211 -3.01753 0.00000 -0.00005 0.00020 0.00014 -3.01739 D212 0.59538 0.00000 -0.00004 0.00028 0.00025 0.59563 D213 2.73058 0.00000 -0.00005 0.00027 0.00022 2.73080 D214 -1.51176 0.00000 -0.00003 0.00030 0.00028 -1.51148 D215 -0.68935 0.00001 -0.00006 0.00041 0.00034 -0.68900 D216 1.31876 0.00000 -0.00006 0.00031 0.00025 1.31901 D217 -2.96285 0.00000 -0.00007 0.00041 0.00034 -2.96250 D218 1.40637 0.00000 -0.00006 0.00039 0.00033 1.40670 D219 -2.86871 0.00000 -0.00005 0.00029 0.00024 -2.86847 D220 -0.86713 0.00000 -0.00006 0.00039 0.00033 -0.86680 D221 -2.77980 0.00000 -0.00005 0.00038 0.00033 -2.77947 D222 -0.77169 0.00000 -0.00005 0.00028 0.00023 -0.77146 D223 1.22989 0.00000 -0.00005 0.00038 0.00033 1.23021 D224 -2.82746 0.00000 0.00005 -0.00025 -0.00019 -2.82766 D225 -0.70622 0.00000 0.00005 -0.00025 -0.00020 -0.70642 D226 1.38759 0.00000 0.00007 -0.00027 -0.00021 1.38738 D227 -0.94730 0.00001 0.00002 0.00024 0.00026 -0.94704 D228 1.11050 0.00000 0.00000 0.00018 0.00019 1.11069 D229 -3.07631 0.00000 -0.00001 0.00026 0.00025 -3.07607 D230 -2.95835 0.00002 0.00002 0.00033 0.00035 -2.95801 D231 -0.90056 0.00000 0.00001 0.00027 0.00028 -0.90028 D232 1.19582 0.00000 -0.00001 0.00034 0.00034 1.19615 D233 1.28793 0.00002 0.00002 0.00029 0.00031 1.28824 D234 -2.93745 0.00001 0.00001 0.00023 0.00024 -2.93721 D235 -0.84108 0.00001 -0.00001 0.00031 0.00030 -0.84078 D236 1.16629 0.00000 -0.00004 -0.00001 -0.00005 1.16624 D237 -1.05597 0.00000 -0.00004 0.00002 -0.00002 -1.05599 D238 -3.10220 0.00000 -0.00004 0.00004 -0.00001 -3.10220 D239 3.09044 0.00000 -0.00005 -0.00001 -0.00006 3.09037 D240 -0.01970 0.00000 0.00005 -0.00007 -0.00002 -0.01972 D241 -1.06087 0.00000 0.00001 -0.00012 -0.00011 -1.06097 D242 1.04475 0.00000 0.00001 -0.00012 -0.00011 1.04464 D243 3.13427 0.00000 0.00001 -0.00011 -0.00011 3.13416 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004904 0.001800 NO RMS Displacement 0.000906 0.001200 YES Predicted change in Energy=-2.894913D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 14:42:11 2014, MaxMem= 1048576000 cpu: 3.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.882968 -0.446549 -0.243175 2 6 0 5.432664 0.586249 1.357072 3 6 0 5.620946 1.880326 0.566090 4 6 0 5.663520 1.590184 -0.939187 5 6 0 6.583571 0.435293 -1.204880 6 1 0 6.589802 2.306748 0.848481 7 1 0 4.646313 1.313777 -1.268520 8 1 0 6.943023 0.289739 -2.217583 9 1 0 5.507827 0.751729 2.434897 10 8 0 6.456789 -0.360763 1.060312 11 8 0 4.157280 0.078020 1.026053 12 8 0 4.647485 2.860578 0.878139 13 1 0 3.790735 2.411438 0.978660 14 8 0 6.116085 2.728720 -1.658037 15 1 0 5.552231 3.464956 -1.364162 16 6 0 7.576853 -1.758921 -0.469252 17 8 0 8.685308 -1.822979 -1.221025 18 8 0 7.115441 -2.784324 -0.004720 19 6 0 9.491672 -0.674767 -1.539903 20 1 0 9.385653 0.115093 -0.794215 21 1 0 10.520842 -1.037317 -1.560896 22 1 0 9.221857 -0.288434 -2.526472 23 6 0 2.426058 -0.584501 2.568862 24 6 0 1.451396 -0.840554 0.346542 25 6 0 1.986811 -2.272153 0.322193 26 6 0 3.418895 -2.285665 0.937617 27 6 0 3.697128 -1.026501 1.824765 28 1 0 2.211057 -1.315320 3.360102 29 1 0 2.072664 -2.635108 -0.704233 30 1 0 3.450134 -3.160021 1.606224 31 1 0 4.458050 -1.264033 2.572813 32 1 0 2.169660 -0.171253 -0.135761 33 8 0 1.270684 -0.483350 1.724721 34 8 0 0.246403 -0.606114 -0.337504 35 8 0 1.101015 -3.161045 0.991970 36 1 0 0.852122 -2.746766 1.834692 37 8 0 4.321263 -2.405438 -0.128324 38 1 0 5.227049 -2.600498 0.190291 39 6 0 2.670709 0.773997 3.249936 40 8 0 1.866920 1.769749 2.873788 41 8 0 3.569864 0.911974 4.048049 42 6 0 -1.972416 0.261843 0.153056 43 6 0 -3.573961 -0.819794 -1.258598 44 6 0 -3.136269 -2.098594 -0.507397 45 6 0 -1.610640 -2.178334 -0.487799 46 6 0 -1.015582 -0.947038 0.261834 47 1 0 -2.699197 0.168666 0.971533 48 1 0 -3.530639 -2.959607 -1.066278 49 1 0 -1.292105 -3.085803 0.037242 50 1 0 -0.881736 -1.177524 1.316363 51 1 0 -3.608073 -0.993436 -2.337191 52 8 0 -2.658453 0.258447 -1.098038 53 8 0 -4.848443 -0.489768 -0.764177 54 8 0 -3.583659 -2.115564 0.838118 55 1 0 -4.533429 -1.898867 0.832830 56 8 0 -1.194109 -2.216289 -1.841994 57 1 0 -0.342310 -1.747630 -1.874094 58 6 0 -1.280721 1.606389 0.351747 59 8 0 -1.719700 2.539970 -0.498330 60 8 0 -0.474707 1.825581 1.233490 61 6 0 -1.164600 3.861179 -0.327997 62 1 0 -1.658921 4.475749 -1.079273 63 1 0 -1.369964 4.231114 0.678900 64 1 0 -0.085063 3.840105 -0.493413 65 6 0 -7.197355 -0.047662 -1.114432 66 6 0 -6.736100 1.490195 0.689622 67 6 0 -5.613572 2.231198 -0.088944 68 6 0 -5.536287 1.751035 -1.546293 69 6 0 -5.750604 0.237124 -1.617007 70 1 0 -7.861915 -0.046893 -1.983915 71 1 0 -4.652771 2.038415 0.409088 72 1 0 -6.382756 2.207634 -2.072334 73 1 0 -5.630533 -0.121304 -2.646506 74 1 0 -6.323898 0.660920 1.269257 75 8 0 -7.694694 0.950713 -0.251167 76 8 0 -7.402701 2.324533 1.557683 77 1 0 -7.428654 3.202419 1.134590 78 8 0 -5.895190 3.627567 -0.061523 79 1 0 -5.368231 4.027582 -0.773149 80 8 0 -4.380027 2.240266 -2.198734 81 1 0 -3.596071 1.827698 -1.782360 82 6 0 -7.247977 -1.444523 -0.480806 83 8 0 -7.347315 -2.382310 -1.444395 84 8 0 -7.174760 -1.688826 0.702558 85 1 0 1.151056 1.437208 2.282475 86 6 0 -7.337565 -3.747245 -0.984976 87 1 0 -6.401516 -3.968829 -0.464808 88 1 0 -8.173839 -3.925481 -0.304872 89 1 0 -7.432469 -4.358381 -1.882419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1231514 0.0245149 0.0229049 Leave Link 202 at Thu Mar 27 14:42:11 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7851.2055367649 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 14:42:11 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= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 752 752 752 752 752 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 14:42:14 2014, MaxMem= 1048576000 cpu: 20.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 14:42:14 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.000030 0.000062 0.000083 Rot= 1.000000 0.000013 -0.000001 -0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 14:42:16 2014, MaxMem= 1048576000 cpu: 15.3 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.96943396460 DIIS: error= 3.55D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96943396460 IErMin= 1 ErrMin= 3.55D-05 ErrMax= 3.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 2.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.402 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=1.95D-04 OVMax= 2.76D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.33D-06 CP: 1.00D+00 E= -2856.96943832607 Delta-E= -0.000004361465 Rises=F Damp=F DIIS: error= 3.83D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96943832607 IErMin= 2 ErrMin= 3.83D-06 ErrMax= 3.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-08 BMatP= 2.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-01 0.105D+01 Coeff: -0.458D-01 0.105D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.28D-07 MaxDP=5.35D-05 DE=-4.36D-06 OVMax= 9.38D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 7.04D-07 CP: 1.00D+00 1.06D+00 E= -2856.96943829150 Delta-E= 0.000000034566 Rises=F Damp=F DIIS: error= 9.48D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96943832607 IErMin= 2 ErrMin= 3.83D-06 ErrMax= 9.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 6.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-01 0.661D+00 0.388D+00 Coeff: -0.489D-01 0.661D+00 0.388D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.53D-07 MaxDP=4.54D-05 DE= 3.46D-08 OVMax= 8.54D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.93D-07 CP: 1.00D+00 1.08D+00 4.26D-01 E= -2856.96943839904 Delta-E= -0.000000107542 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96943839904 IErMin= 4 ErrMin= 2.08D-06 ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-09 BMatP= 6.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-01 0.232D+00 0.199D+00 0.588D+00 Coeff: -0.190D-01 0.232D+00 0.199D+00 0.588D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=1.67D-05 DE=-1.08D-07 OVMax= 2.16D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.00D-08 CP: 1.00D+00 1.08D+00 4.67D-01 7.02D-01 E= -2856.96943840242 Delta-E= -0.000000003383 Rises=F Damp=F DIIS: error= 9.10D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96943840242 IErMin= 5 ErrMin= 9.10D-07 ErrMax= 9.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 5.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-02 0.671D-01 0.805D-01 0.382D+00 0.476D+00 Coeff: -0.596D-02 0.671D-01 0.805D-01 0.382D+00 0.476D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.08D-08 MaxDP=5.75D-06 DE=-3.38D-09 OVMax= 7.53D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 1.00D+00 1.08D+00 4.72D-01 7.92D-01 6.26D-01 E= -2856.96943840346 Delta-E= -0.000000001035 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96943840346 IErMin= 6 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-11 BMatP= 1.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-03 0.362D-02 0.137D-01 0.101D+00 0.200D+00 0.683D+00 Coeff: -0.598D-03 0.362D-02 0.137D-01 0.101D+00 0.200D+00 0.683D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=7.63D-07 DE=-1.04D-09 OVMax= 1.10D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.76D-09 CP: 1.00D+00 1.08D+00 4.75D-01 8.08D-01 6.68D-01 CP: 7.57D-01 E= -2856.96943840344 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 6.61D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96943840346 IErMin= 7 ErrMin= 6.61D-08 ErrMax= 6.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 4.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.402D-03-0.692D-02-0.211D-02 0.125D-01 0.613D-01 0.416D+00 Coeff-Com: 0.519D+00 Coeff: 0.402D-03-0.692D-02-0.211D-02 0.125D-01 0.613D-01 0.416D+00 Coeff: 0.519D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.60D-09 MaxDP=5.63D-07 DE= 2.00D-11 OVMax= 6.34D-07 SCF Done: E(RB3LYP) = -2856.96943840 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0086 KE= 2.832505199280D+03 PE=-2.239403909835D+04 EE= 8.853358923902D+03 Leave Link 502 at Thu Mar 27 14:44:36 2014, MaxMem= 1048576000 cpu: 1114.3 (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 Thu Mar 27 14:44:36 2014, MaxMem= 1048576000 cpu: 4.4 (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 Thu Mar 27 14:44:36 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 Thu Mar 27 14:45:34 2014, MaxMem= 1048576000 cpu: 456.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.93935881D-01 1.55799938D-01-1.77702964D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039207 -0.000032414 -0.000008792 2 6 0.000041629 -0.000075851 -0.000009138 3 6 -0.000014625 -0.000001245 0.000003816 4 6 0.000013268 0.000023767 -0.000027714 5 6 0.000000674 0.000012287 0.000005167 6 1 -0.000000786 0.000002873 0.000002290 7 1 -0.000009546 -0.000003956 0.000002589 8 1 0.000006273 -0.000005585 -0.000002478 9 1 -0.000002053 0.000004282 0.000002729 10 8 -0.000043058 0.000054593 0.000037850 11 8 -0.000009382 0.000036307 -0.000010844 12 8 -0.000001360 0.000008426 -0.000002574 13 1 0.000007922 -0.000005623 -0.000006930 14 8 -0.000007972 -0.000025086 0.000008857 15 1 0.000000577 0.000000886 0.000004766 16 6 -0.000032066 0.000020244 -0.000034677 17 8 0.000010697 0.000035158 0.000007904 18 8 0.000029375 -0.000009368 0.000020160 19 6 -0.000025532 -0.000039078 0.000003133 20 1 0.000002358 0.000011038 0.000003837 21 1 0.000000867 0.000002358 0.000004322 22 1 0.000002350 0.000006183 0.000002632 23 6 -0.000019455 0.000000265 -0.000008891 24 6 -0.000006026 -0.000023673 -0.000036448 25 6 0.000012741 -0.000009132 0.000005713 26 6 0.000027951 0.000012966 -0.000011753 27 6 0.000004311 -0.000028419 -0.000007142 28 1 0.000004060 -0.000009523 0.000003906 29 1 -0.000002212 -0.000000263 0.000001554 30 1 -0.000002527 -0.000000575 0.000009551 31 1 -0.000002092 0.000007099 0.000007732 32 1 0.000002196 0.000006946 0.000005900 33 8 0.000021881 0.000033293 0.000024149 34 8 0.000013288 0.000012333 0.000014900 35 8 0.000005085 0.000005809 0.000006199 36 1 -0.000002620 -0.000000641 -0.000000200 37 8 -0.000025566 0.000022594 0.000019317 38 1 -0.000012228 -0.000015150 -0.000000631 39 6 -0.000009783 -0.000007486 -0.000008702 40 8 -0.000011503 0.000009457 0.000008179 41 8 0.000005330 0.000008858 0.000007849 42 6 0.000002212 0.000021668 0.000031196 43 6 0.000012340 0.000001376 -0.000008493 44 6 0.000000691 0.000000451 0.000018560 45 6 -0.000008230 -0.000000093 0.000011137 46 6 -0.000019773 0.000000092 0.000008021 47 1 0.000003628 -0.000013183 0.000000883 48 1 0.000006927 -0.000002623 -0.000002804 49 1 -0.000004595 0.000003318 0.000006140 50 1 0.000003521 0.000005100 -0.000003663 51 1 -0.000001834 -0.000002041 0.000002291 52 8 0.000016642 -0.000001254 -0.000016043 53 8 -0.000028922 -0.000029060 -0.000002033 54 8 -0.000003370 -0.000007499 -0.000006648 55 1 -0.000000934 0.000004001 0.000002689 56 8 0.000002204 -0.000006048 -0.000023399 57 1 0.000005718 -0.000002890 -0.000001953 58 6 0.000008473 -0.000004762 -0.000054002 59 8 -0.000008047 -0.000007484 0.000006648 60 8 -0.000013159 -0.000010591 0.000018322 61 6 0.000005283 0.000000041 -0.000003156 62 1 0.000001027 -0.000000093 -0.000003432 63 1 -0.000002312 0.000001782 -0.000003750 64 1 -0.000000827 -0.000000084 0.000000864 65 6 0.000016137 -0.000025305 -0.000004468 66 6 0.000020027 0.000018811 0.000012761 67 6 -0.000008002 -0.000012721 -0.000003368 68 6 0.000019564 0.000026779 -0.000011253 69 6 -0.000006986 -0.000004983 0.000012273 70 1 0.000005426 0.000000420 -0.000006920 71 1 -0.000003038 0.000002877 -0.000002457 72 1 0.000000152 0.000001986 -0.000000305 73 1 -0.000000625 -0.000003198 -0.000004173 74 1 0.000004640 0.000001205 -0.000006437 75 8 -0.000019218 -0.000000275 0.000002108 76 8 -0.000007123 0.000005842 -0.000011267 77 1 0.000002099 0.000000254 0.000000687 78 8 -0.000004727 -0.000001500 -0.000001520 79 1 -0.000001115 -0.000004296 0.000002532 80 8 -0.000023645 -0.000010748 -0.000011253 81 1 -0.000002190 0.000003138 0.000011497 82 6 0.000002181 0.000003136 -0.000020496 83 8 0.000002665 0.000005505 0.000001579 84 8 0.000002806 0.000003541 0.000011030 85 1 0.000011251 0.000003524 -0.000000630 86 6 -0.000000221 -0.000006593 0.000002733 87 1 -0.000000988 -0.000001253 0.000000333 88 1 0.000001644 -0.000000326 0.000000737 89 1 0.000000980 -0.000000899 0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075851 RMS 0.000014423 Leave Link 716 at Thu Mar 27 14:45:34 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 0.000066041 RMS 0.000010543 Search for a local minimum. Step number 44 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10543D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 33 34 35 36 37 38 39 40 41 42 43 44 DE= -3.38D-07 DEPred=-2.89D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 7.34D-03 DXMaxT set to 6.51D-01 ITU= 0 0 1 1 0 1 1 0 1 -1 1 0 -1 1 -1 1 1 1 1 1 ITU= 1 0 1 0 0 0 -1 0 -1 1 1 0 1 0 0 1 0 1 0 -1 ITU= 1 0 1 0 Eigenvalues --- 0.00149 0.00244 0.00303 0.00345 0.00404 Eigenvalues --- 0.00497 0.00577 0.00596 0.00633 0.00741 Eigenvalues --- 0.00805 0.00854 0.00884 0.01001 0.01105 Eigenvalues --- 0.01161 0.01277 0.01303 0.01368 0.01399 Eigenvalues --- 0.01435 0.01468 0.01516 0.01546 0.01583 Eigenvalues --- 0.01660 0.01691 0.01720 0.01835 0.01865 Eigenvalues --- 0.02038 0.02143 0.02198 0.02292 0.02610 Eigenvalues --- 0.02758 0.02930 0.03035 0.03171 0.03245 Eigenvalues --- 0.03432 0.03558 0.03625 0.03799 0.03889 Eigenvalues --- 0.03976 0.04026 0.04168 0.04295 0.04346 Eigenvalues --- 0.04473 0.04563 0.04587 0.04645 0.04858 Eigenvalues --- 0.04935 0.04957 0.05029 0.05066 0.05112 Eigenvalues --- 0.05242 0.05274 0.05336 0.05349 0.05403 Eigenvalues --- 0.05490 0.05593 0.05609 0.05842 0.05904 Eigenvalues --- 0.05958 0.06160 0.06176 0.06312 0.06418 Eigenvalues --- 0.06536 0.06757 0.06808 0.06889 0.06920 Eigenvalues --- 0.06932 0.07039 0.07096 0.07154 0.07267 Eigenvalues --- 0.07539 0.07626 0.07644 0.07672 0.07957 Eigenvalues --- 0.08089 0.08738 0.08984 0.09488 0.09642 Eigenvalues --- 0.09679 0.09838 0.10235 0.10261 0.10271 Eigenvalues --- 0.10613 0.10671 0.10706 0.10732 0.11022 Eigenvalues --- 0.11604 0.12122 0.12502 0.12685 0.13152 Eigenvalues --- 0.14456 0.15535 0.15801 0.15881 0.15924 Eigenvalues --- 0.15964 0.15992 0.15995 0.16000 0.16002 Eigenvalues --- 0.16012 0.16018 0.16025 0.16034 0.16044 Eigenvalues --- 0.16071 0.16095 0.16170 0.16205 0.16481 Eigenvalues --- 0.16551 0.16683 0.16860 0.17210 0.17555 Eigenvalues --- 0.17783 0.18324 0.18485 0.18881 0.19223 Eigenvalues --- 0.19465 0.19952 0.20074 0.20386 0.20616 Eigenvalues --- 0.20843 0.21285 0.21541 0.21859 0.22607 Eigenvalues --- 0.22749 0.23846 0.23926 0.24229 0.24559 Eigenvalues --- 0.24773 0.24943 0.25002 0.25061 0.25160 Eigenvalues --- 0.25227 0.25653 0.25747 0.26108 0.26577 Eigenvalues --- 0.27142 0.27277 0.27527 0.27765 0.27954 Eigenvalues --- 0.28014 0.28125 0.28281 0.28492 0.28612 Eigenvalues --- 0.29041 0.29928 0.30316 0.30403 0.30458 Eigenvalues --- 0.30552 0.30580 0.30601 0.30620 0.30630 Eigenvalues --- 0.30738 0.30746 0.30765 0.30875 0.30932 Eigenvalues --- 0.31005 0.31025 0.31094 0.31187 0.31258 Eigenvalues --- 0.31307 0.31627 0.31696 0.31771 0.31837 Eigenvalues --- 0.31901 0.31918 0.31928 0.31939 0.31957 Eigenvalues --- 0.32337 0.32486 0.33080 0.33461 0.33887 Eigenvalues --- 0.36211 0.36874 0.37382 0.37618 0.38750 Eigenvalues --- 0.39133 0.39611 0.40089 0.40667 0.40768 Eigenvalues --- 0.40995 0.41089 0.41180 0.41404 0.42107 Eigenvalues --- 0.42545 0.42688 0.42961 0.43076 0.43453 Eigenvalues --- 0.43782 0.43917 0.44093 0.44158 0.44294 Eigenvalues --- 0.44511 0.46521 0.47342 0.49273 0.51541 Eigenvalues --- 0.51858 0.52198 0.53084 0.53183 0.53511 Eigenvalues --- 0.53696 0.53816 0.53876 0.54068 0.54100 Eigenvalues --- 0.54112 0.54273 0.54593 0.56075 0.63564 Eigenvalues --- 0.73803 0.82395 0.88333 0.90064 0.90371 Eigenvalues --- 0.92574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-9.35432311D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.54D-06 SmlDif= 1.00D-05 RMS Error= 0.2610172495D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.18958 -0.07227 -0.13548 -0.02221 0.04037 Iteration 1 RMS(Cart)= 0.00104928 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 6.76D-03 DCOld= 1.00D+10 DXMaxT= 6.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52981 0.00000 0.00001 0.00001 0.00002 2.52983 R2 2.59661 0.00003 -0.00003 0.00002 -0.00001 2.59661 R3 2.83768 -0.00003 -0.00003 -0.00008 -0.00011 2.83757 R4 2.88809 0.00000 0.00002 0.00001 0.00003 2.88812 R5 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R6 2.69492 -0.00004 0.00001 -0.00010 -0.00009 2.69483 R7 2.66878 0.00001 -0.00004 -0.00004 -0.00007 2.66871 R8 2.89804 0.00001 0.00000 0.00002 0.00002 2.89806 R9 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 R10 2.67641 -0.00001 0.00000 0.00002 0.00002 2.67643 R11 2.83513 -0.00001 0.00000 -0.00002 -0.00002 2.83511 R12 2.08690 0.00001 0.00001 0.00003 0.00003 2.08694 R13 2.68436 -0.00003 -0.00002 -0.00010 -0.00013 2.68423 R14 2.04925 0.00001 0.00001 0.00000 0.00000 2.04925 R15 2.71861 0.00001 0.00002 0.00002 0.00003 2.71864 R16 1.83785 0.00000 0.00000 0.00000 -0.00001 1.83784 R17 1.83832 0.00000 0.00000 0.00000 0.00001 1.83833 R18 2.53388 -0.00002 -0.00002 -0.00003 -0.00005 2.53383 R19 2.29906 0.00000 0.00000 0.00002 0.00003 2.29909 R20 2.71904 -0.00003 0.00000 -0.00004 -0.00004 2.71900 R21 2.06246 0.00001 0.00000 0.00000 0.00000 2.06247 R22 2.06238 0.00000 -0.00001 0.00000 0.00000 2.06238 R23 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 R24 2.90592 0.00001 -0.00002 -0.00007 -0.00009 2.90583 R25 2.07559 0.00001 0.00000 0.00003 0.00004 2.07563 R26 2.71075 -0.00001 -0.00001 -0.00002 -0.00003 2.71072 R27 2.90873 0.00001 0.00001 0.00003 0.00005 2.90877 R28 2.88871 0.00000 0.00001 0.00005 0.00005 2.88876 R29 2.06706 0.00000 0.00000 0.00000 0.00000 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0.00010 -0.00017 -0.00007 3.08632 D178 0.01251 0.00001 -0.00007 0.00024 0.00017 0.01268 D179 -3.11265 0.00000 -0.00019 -0.00055 -0.00074 -3.11339 D180 -1.02218 0.00000 -0.00020 -0.00056 -0.00076 -1.02294 D181 1.08685 0.00000 -0.00020 -0.00058 -0.00078 1.08607 D182 -2.56303 0.00002 -0.00002 0.00017 0.00015 -2.56288 D183 1.60384 -0.00001 -0.00002 0.00004 0.00002 1.60386 D184 -0.49701 0.00000 -0.00004 0.00010 0.00006 -0.49695 D185 1.68258 0.00002 -0.00002 0.00018 0.00016 1.68274 D186 -0.43374 0.00000 -0.00003 0.00006 0.00003 -0.43371 D187 -2.53459 0.00000 -0.00005 0.00012 0.00007 -2.53452 D188 -0.51796 0.00002 -0.00003 0.00016 0.00013 -0.51782 D189 -2.63427 -0.00001 -0.00003 0.00003 0.00000 -2.63427 D190 1.54806 0.00000 -0.00005 0.00010 0.00004 1.54810 D191 -0.68489 0.00001 0.00003 0.00001 0.00004 -0.68485 D192 -2.74437 0.00001 0.00004 0.00005 0.00008 -2.74429 D193 1.48705 0.00000 0.00003 0.00004 0.00006 1.48711 D194 -1.40393 0.00000 0.00005 -0.00011 -0.00006 -1.40399 D195 1.70555 0.00000 -0.00008 -0.00005 -0.00013 1.70542 D196 0.64040 0.00000 0.00004 -0.00015 -0.00011 0.64028 D197 -2.53331 0.00000 -0.00010 -0.00009 -0.00018 -2.53349 D198 2.66906 0.00000 0.00005 -0.00015 -0.00010 2.66896 D199 -0.50465 0.00000 -0.00008 -0.00008 -0.00017 -0.50482 D200 1.70700 0.00000 -0.00008 0.00005 -0.00003 1.70697 D201 -0.39511 0.00000 -0.00009 0.00000 -0.00009 -0.39520 D202 -2.47344 0.00000 -0.00008 0.00006 -0.00001 -2.47345 D203 -0.37181 0.00000 -0.00009 0.00005 -0.00004 -0.37184 D204 -2.47392 0.00000 -0.00010 0.00001 -0.00009 -2.47401 D205 1.73094 0.00000 -0.00008 0.00007 -0.00002 1.73092 D206 -2.46954 0.00000 -0.00009 0.00007 -0.00002 -2.46956 D207 1.71153 0.00000 -0.00010 0.00003 -0.00007 1.71146 D208 -0.36680 0.00001 -0.00009 0.00009 0.00000 -0.36679 D209 1.12824 0.00000 0.00003 -0.00006 -0.00004 1.12820 D210 -0.97887 0.00000 0.00003 -0.00002 0.00000 -0.97887 D211 -3.01739 -0.00001 0.00003 -0.00011 -0.00008 -3.01746 D212 0.59563 0.00000 -0.00001 -0.00003 -0.00004 0.59559 D213 2.73080 0.00000 -0.00002 -0.00007 -0.00008 2.73072 D214 -1.51148 0.00000 -0.00001 -0.00001 -0.00003 -1.51151 D215 -0.68900 0.00000 0.00009 0.00000 0.00009 -0.68891 D216 1.31901 0.00000 0.00008 -0.00006 0.00002 1.31903 D217 -2.96250 0.00000 0.00009 -0.00007 0.00002 -2.96248 D218 1.40670 0.00000 0.00010 0.00003 0.00014 1.40684 D219 -2.86847 0.00000 0.00009 -0.00003 0.00006 -2.86841 D220 -0.86680 0.00000 0.00011 -0.00004 0.00006 -0.86673 D221 -2.77947 0.00001 0.00009 0.00006 0.00014 -2.77933 D222 -0.77146 0.00000 0.00007 0.00000 0.00007 -0.77139 D223 1.23021 0.00000 0.00009 -0.00002 0.00007 1.23029 D224 -2.82766 -0.00001 -0.00007 -0.00014 -0.00021 -2.82787 D225 -0.70642 0.00000 -0.00006 -0.00013 -0.00019 -0.70661 D226 1.38738 0.00000 -0.00007 -0.00008 -0.00016 1.38723 D227 -0.94704 0.00001 -0.00002 -0.00011 -0.00013 -0.94718 D228 1.11069 0.00000 -0.00003 -0.00006 -0.00009 1.11059 D229 -3.07607 0.00000 -0.00003 -0.00012 -0.00014 -3.07621 D230 -2.95801 0.00001 0.00000 -0.00005 -0.00005 -2.95806 D231 -0.90028 0.00000 -0.00001 0.00001 -0.00001 -0.90029 D232 1.19615 0.00000 -0.00001 -0.00005 -0.00006 1.19609 D233 1.28824 0.00001 -0.00002 0.00000 -0.00002 1.28822 D234 -2.93721 0.00000 -0.00003 0.00005 0.00002 -2.93720 D235 -0.84078 0.00000 -0.00002 -0.00001 -0.00003 -0.84081 D236 1.16624 0.00000 -0.00008 -0.00025 -0.00032 1.16592 D237 -1.05599 -0.00001 -0.00008 -0.00034 -0.00042 -1.05641 D238 -3.10220 -0.00001 -0.00008 -0.00029 -0.00036 -3.10257 D239 3.09037 0.00000 -0.00004 0.00006 0.00001 3.09038 D240 -0.01972 0.00000 0.00008 -0.00001 0.00008 -0.01964 D241 -1.06097 0.00000 -0.00004 -0.00006 -0.00010 -1.06108 D242 1.04464 0.00000 -0.00004 -0.00006 -0.00011 1.04453 D243 3.13416 0.00000 -0.00004 -0.00006 -0.00010 3.13406 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006757 0.001800 NO RMS Displacement 0.001049 0.001200 YES Predicted change in Energy=-1.695419D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 14:45:34 2014, MaxMem= 1048576000 cpu: 2.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.882452 -0.446636 -0.243945 2 6 0 5.432528 0.586404 1.356540 3 6 0 5.620343 1.880214 0.564984 4 6 0 5.662365 1.589581 -0.940225 5 6 0 6.582704 0.434911 -1.205826 6 1 0 6.589194 2.306969 0.846889 7 1 0 4.645095 1.312596 -1.268936 8 1 0 6.942234 0.289235 -2.218486 9 1 0 5.508271 0.752298 2.434261 10 8 0 6.456410 -0.360735 1.059575 11 8 0 4.156892 0.078336 1.026406 12 8 0 4.646706 2.860321 0.876977 13 1 0 3.790165 2.410854 0.977776 14 8 0 6.114108 2.728025 -1.659603 15 1 0 5.550280 3.464173 -1.365445 16 6 0 7.576636 -1.758753 -0.470197 17 8 0 8.684721 -1.822349 -1.222505 18 8 0 7.115915 -2.784309 -0.005283 19 6 0 9.490803 -0.673924 -1.541228 20 1 0 9.384871 0.115709 -0.795283 21 1 0 10.520034 -1.036271 -1.562635 22 1 0 9.220663 -0.287290 -2.527589 23 6 0 2.426244 -0.584286 2.569600 24 6 0 1.451414 -0.840609 0.347330 25 6 0 1.986690 -2.272300 0.323537 26 6 0 3.418988 -2.285540 0.938473 27 6 0 3.697211 -1.026213 1.825382 28 1 0 2.211225 -1.315328 3.360657 29 1 0 2.072204 -2.635789 -0.702726 30 1 0 3.450578 -3.159814 1.607165 31 1 0 4.458301 -1.263395 2.573369 32 1 0 2.169776 -0.171629 -0.135268 33 8 0 1.270942 -0.482749 1.725432 34 8 0 0.246439 -0.606136 -0.336612 35 8 0 1.101042 -3.160780 0.994038 36 1 0 0.852009 -2.745853 1.836397 37 8 0 4.320982 -2.405182 -0.127750 38 1 0 5.226676 -2.601119 0.190561 39 6 0 2.670908 0.774016 3.251114 40 8 0 1.866460 1.769630 2.876083 41 8 0 3.570442 0.911864 4.048835 42 6 0 -1.972457 0.261500 0.153829 43 6 0 -3.573436 -0.819862 -1.258601 44 6 0 -3.136030 -2.098818 -0.507435 45 6 0 -1.610416 -2.178613 -0.487225 46 6 0 -1.015568 -0.947310 0.262595 47 1 0 -2.699519 0.168001 0.972009 48 1 0 -3.530150 -2.959713 -1.066664 49 1 0 -1.292131 -3.086041 0.038027 50 1 0 -0.881765 -1.177849 1.317110 51 1 0 -3.607189 -0.993310 -2.337226 52 8 0 -2.657973 0.258346 -1.097548 53 8 0 -4.848120 -0.489929 -0.764562 54 8 0 -3.584007 -2.116109 0.837888 55 1 0 -4.533750 -1.899297 0.832269 56 8 0 -1.193383 -2.216717 -1.841293 57 1 0 -0.341480 -1.748234 -1.873139 58 6 0 -1.280833 1.605965 0.353150 59 8 0 -1.718997 2.539673 -0.497197 60 8 0 -0.475712 1.824967 1.235754 61 6 0 -1.163917 3.860805 -0.326162 62 1 0 -1.656934 4.475385 -1.078281 63 1 0 -1.370819 4.230906 0.680357 64 1 0 -0.084126 3.839524 -0.489837 65 6 0 -7.196838 -0.047420 -1.115300 66 6 0 -6.735940 1.490502 0.688836 67 6 0 -5.613200 2.231382 -0.089470 68 6 0 -5.535506 1.751134 -1.546778 69 6 0 -5.749978 0.237216 -1.617528 70 1 0 -7.861150 -0.046596 -1.984966 71 1 0 -4.652546 2.038649 0.408861 72 1 0 -6.381812 2.207775 -2.073036 73 1 0 -5.629753 -0.121199 -2.647014 74 1 0 -6.323883 0.661253 1.268597 75 8 0 -7.694347 0.951017 -0.252162 76 8 0 -7.402700 2.324972 1.556661 77 1 0 -7.428458 3.202839 1.133512 78 8 0 -5.894849 3.627750 -0.062148 79 1 0 -5.367588 4.027815 -0.773511 80 8 0 -4.379080 2.240216 -2.198962 81 1 0 -3.595254 1.827840 -1.782141 82 6 0 -7.247729 -1.444269 -0.481686 83 8 0 -7.347002 -2.382031 -1.445308 84 8 0 -7.174679 -1.688574 0.701686 85 1 0 1.150708 1.437213 2.284570 86 6 0 -7.337501 -3.746974 -0.985900 87 1 0 -6.401539 -3.968718 -0.465652 88 1 0 -8.173856 -3.925082 -0.305871 89 1 0 -7.432419 -4.358084 -1.883354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1231322 0.0245168 0.0229078 Leave Link 202 at Thu Mar 27 14:45:34 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7851.2718625892 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 14:45:34 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= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 752 752 752 752 752 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 14:45:37 2014, MaxMem= 1048576000 cpu: 20.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 14:45:37 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.000009 0.000001 0.000030 Rot= 1.000000 0.000006 0.000002 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 Thu Mar 27 14:45:39 2014, MaxMem= 1048576000 cpu: 15.3 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.96943376659 DIIS: error= 4.94D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96943376659 IErMin= 1 ErrMin= 4.94D-05 ErrMax= 4.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 2.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.402 Goal= None Shift= 0.000 RMSDP=3.30D-06 MaxDP=3.07D-04 OVMax= 2.75D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.30D-06 CP: 1.00D+00 E= -2856.96943849493 Delta-E= -0.000004728339 Rises=F Damp=F DIIS: error= 5.47D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96943849493 IErMin= 2 ErrMin= 5.47D-06 ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-08 BMatP= 2.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-01 0.105D+01 Coeff: -0.537D-01 0.105D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.67D-07 MaxDP=6.37D-05 DE=-4.73D-06 OVMax= 8.73D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 6.26D-07 CP: 1.00D+00 1.07D+00 E= -2856.96943846934 Delta-E= 0.000000025590 Rises=F Damp=F DIIS: error= 8.01D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96943849493 IErMin= 2 ErrMin= 5.47D-06 ErrMax= 8.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 6.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-01 0.667D+00 0.383D+00 Coeff: -0.502D-01 0.667D+00 0.383D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.20D-07 MaxDP=5.27D-05 DE= 2.56D-08 OVMax= 7.67D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.00D-07 CP: 1.00D+00 1.08D+00 4.16D-01 E= -2856.96943856598 Delta-E= -0.000000096645 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96943856598 IErMin= 4 ErrMin= 2.52D-06 ErrMax= 2.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-09 BMatP= 6.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.226D+00 0.212D+00 0.581D+00 Coeff: -0.188D-01 0.226D+00 0.212D+00 0.581D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=1.55D-05 DE=-9.66D-08 OVMax= 1.93D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.57D-08 CP: 1.00D+00 1.09D+00 4.68D-01 6.84D-01 E= -2856.96943857011 Delta-E= -0.000000004125 Rises=F Damp=F DIIS: error= 6.43D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96943857011 IErMin= 5 ErrMin= 6.43D-07 ErrMax= 6.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 6.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-02 0.677D-01 0.910D-01 0.364D+00 0.484D+00 Coeff: -0.608D-02 0.677D-01 0.910D-01 0.364D+00 0.484D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.79D-08 MaxDP=3.72D-06 DE=-4.13D-09 OVMax= 4.58D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.11D-08 CP: 1.00D+00 1.09D+00 4.78D-01 7.59D-01 6.45D-01 E= -2856.96943857097 Delta-E= -0.000000000862 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96943857097 IErMin= 6 ErrMin= 1.25D-07 ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-11 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-03 0.191D-02 0.155D-01 0.931D-01 0.209D+00 0.681D+00 Coeff: -0.461D-03 0.191D-02 0.155D-01 0.931D-01 0.209D+00 0.681D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=9.71D-07 DE=-8.62D-10 OVMax= 1.66D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.94D-09 CP: 1.00D+00 1.09D+00 4.81D-01 7.73D-01 6.87D-01 CP: 7.23D-01 E= -2856.96943857115 Delta-E= -0.000000000182 Rises=F Damp=F DIIS: error= 6.10D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96943857115 IErMin= 7 ErrMin= 6.10D-08 ErrMax= 6.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 4.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-03-0.679D-02-0.501D-03 0.183D-01 0.772D-01 0.427D+00 Coeff-Com: 0.484D+00 Coeff: 0.389D-03-0.679D-02-0.501D-03 0.183D-01 0.772D-01 0.427D+00 Coeff: 0.484D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.91D-09 MaxDP=4.71D-07 DE=-1.82D-10 OVMax= 1.01D-06 SCF Done: E(RB3LYP) = -2856.96943857 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0086 KE= 2.832505445190D+03 PE=-2.239417027968D+04 EE= 8.853423533328D+03 Leave Link 502 at Thu Mar 27 14:47:59 2014, MaxMem= 1048576000 cpu: 1112.5 (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 Thu Mar 27 14:47:59 2014, MaxMem= 1048576000 cpu: 4.4 (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 Thu Mar 27 14:47:59 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 Thu Mar 27 14:48:57 2014, MaxMem= 1048576000 cpu: 462.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.94128221D-01 1.55623917D-01-1.77740439D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013467 -0.000012110 -0.000037208 2 6 0.000042278 -0.000030616 -0.000019896 3 6 -0.000009340 0.000004205 0.000005395 4 6 0.000001167 -0.000009112 -0.000003988 5 6 0.000005290 0.000018109 0.000019921 6 1 -0.000002195 0.000005621 -0.000000923 7 1 -0.000003571 0.000002865 -0.000000348 8 1 -0.000005961 -0.000001543 -0.000002193 9 1 -0.000002581 -0.000000048 0.000006531 10 8 -0.000025104 0.000029793 0.000033327 11 8 -0.000009734 -0.000003933 -0.000010593 12 8 0.000003105 0.000009255 0.000003888 13 1 0.000003666 -0.000001929 -0.000005225 14 8 0.000000577 -0.000002482 -0.000005343 15 1 0.000001430 0.000001355 -0.000000023 16 6 -0.000045654 -0.000006478 0.000035152 17 8 0.000034980 0.000016775 -0.000010805 18 8 0.000013573 0.000007274 -0.000000250 19 6 -0.000017854 -0.000025739 -0.000006779 20 1 0.000002279 0.000006697 0.000006266 21 1 0.000002192 -0.000001153 0.000005745 22 1 0.000003834 0.000004090 0.000000895 23 6 -0.000017756 0.000002417 -0.000006243 24 6 0.000014108 -0.000017983 -0.000004552 25 6 0.000000144 0.000007074 0.000007016 26 6 -0.000005898 0.000014644 0.000017203 27 6 0.000001886 -0.000007773 -0.000001795 28 1 0.000001271 -0.000005493 0.000002494 29 1 -0.000001589 0.000001249 -0.000002157 30 1 0.000000955 -0.000002262 0.000003063 31 1 0.000003095 0.000002278 0.000002289 32 1 -0.000004991 0.000003476 -0.000000745 33 8 0.000013873 0.000013530 0.000003846 34 8 -0.000000396 0.000010390 0.000001690 35 8 0.000002241 -0.000000362 0.000007410 36 1 -0.000000291 0.000000288 0.000000416 37 8 0.000013715 -0.000002521 0.000004783 38 1 -0.000001527 0.000008481 -0.000009762 39 6 -0.000005778 -0.000021870 0.000011732 40 8 -0.000012012 0.000013152 -0.000007228 41 8 0.000002205 0.000009774 -0.000002701 42 6 0.000012222 0.000007150 0.000011114 43 6 0.000001427 0.000003602 0.000002958 44 6 -0.000010479 0.000000725 0.000016537 45 6 0.000001059 0.000004633 0.000000750 46 6 -0.000006049 0.000003513 -0.000000284 47 1 0.000000553 -0.000005913 0.000002981 48 1 0.000006004 -0.000004668 -0.000004501 49 1 -0.000005710 -0.000004470 0.000003850 50 1 0.000003411 0.000002129 0.000003437 51 1 -0.000000840 -0.000005560 -0.000003618 52 8 0.000005490 -0.000002800 -0.000010903 53 8 -0.000013898 -0.000012197 -0.000003831 54 8 0.000003205 -0.000000612 -0.000012356 55 1 0.000000146 0.000005253 0.000001258 56 8 -0.000004851 -0.000005898 -0.000002978 57 1 0.000000627 0.000005705 0.000001581 58 6 -0.000022294 -0.000002547 -0.000017367 59 8 0.000002129 -0.000002545 -0.000003148 60 8 -0.000000062 -0.000003704 0.000006636 61 6 0.000004052 -0.000000109 -0.000003102 62 1 -0.000000889 0.000000925 -0.000005897 63 1 -0.000002417 0.000000905 -0.000000249 64 1 0.000001483 0.000000214 -0.000001226 65 6 -0.000000889 -0.000016541 0.000002440 66 6 0.000008350 0.000019306 0.000008296 67 6 0.000001090 -0.000003233 -0.000007870 68 6 -0.000001207 0.000012977 0.000001892 69 6 0.000010928 -0.000007082 0.000010486 70 1 -0.000001285 0.000000596 -0.000005714 71 1 0.000000595 -0.000000470 -0.000002659 72 1 -0.000002523 0.000000725 -0.000004267 73 1 0.000001621 -0.000000250 -0.000005252 74 1 -0.000002157 -0.000003850 0.000000808 75 8 -0.000008168 -0.000007351 0.000000539 76 8 -0.000007482 -0.000008708 -0.000007659 77 1 0.000003580 -0.000004173 -0.000000430 78 8 0.000000726 0.000001117 -0.000008727 79 1 0.000001210 -0.000002071 -0.000003836 80 8 0.000000266 -0.000005582 -0.000003774 81 1 -0.000004263 0.000000150 0.000001481 82 6 0.000007484 0.000006833 -0.000026394 83 8 -0.000000382 0.000002598 0.000007930 84 8 -0.000001699 -0.000001334 0.000014090 85 1 0.000009365 0.000001438 0.000003061 86 6 -0.000000389 -0.000003952 0.000001792 87 1 0.000002569 -0.000000224 0.000001469 88 1 -0.000001169 -0.000001184 0.000002089 89 1 0.000000415 -0.000002851 -0.000001739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045654 RMS 0.000009720 Leave Link 716 at Thu Mar 27 14:48:57 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 0.000037766 RMS 0.000006073 Search for a local minimum. Step number 45 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .60729D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= -1.68D-07 DEPred=-1.70D-07 R= 9.89D-01 Trust test= 9.89D-01 RLast= 6.20D-03 DXMaxT set to 6.51D-01 ITU= 0 0 0 1 1 0 1 1 0 1 -1 1 0 -1 1 -1 1 1 1 1 ITU= 1 1 0 1 0 0 0 -1 0 -1 1 1 0 1 0 0 1 0 1 0 ITU= -1 1 0 1 0 Eigenvalues --- 0.00139 0.00242 0.00280 0.00340 0.00373 Eigenvalues --- 0.00504 0.00581 0.00594 0.00650 0.00747 Eigenvalues --- 0.00792 0.00853 0.00885 0.00990 0.01106 Eigenvalues --- 0.01148 0.01272 0.01303 0.01369 0.01426 Eigenvalues --- 0.01434 0.01466 0.01512 0.01548 0.01617 Eigenvalues --- 0.01664 0.01704 0.01719 0.01829 0.01872 Eigenvalues --- 0.02035 0.02145 0.02198 0.02300 0.02617 Eigenvalues --- 0.02739 0.02981 0.03046 0.03165 0.03244 Eigenvalues --- 0.03430 0.03551 0.03645 0.03819 0.03891 Eigenvalues --- 0.03975 0.04042 0.04156 0.04292 0.04413 Eigenvalues --- 0.04477 0.04565 0.04589 0.04646 0.04857 Eigenvalues --- 0.04927 0.04957 0.05029 0.05065 0.05113 Eigenvalues --- 0.05248 0.05268 0.05336 0.05346 0.05411 Eigenvalues --- 0.05511 0.05585 0.05618 0.05846 0.05906 Eigenvalues --- 0.05957 0.06127 0.06181 0.06358 0.06431 Eigenvalues --- 0.06542 0.06774 0.06792 0.06887 0.06930 Eigenvalues --- 0.06963 0.07046 0.07079 0.07154 0.07287 Eigenvalues --- 0.07554 0.07624 0.07647 0.07672 0.07956 Eigenvalues --- 0.08104 0.08746 0.08971 0.09488 0.09642 Eigenvalues --- 0.09742 0.09816 0.10235 0.10260 0.10277 Eigenvalues --- 0.10671 0.10693 0.10704 0.10741 0.11034 Eigenvalues --- 0.11604 0.12214 0.12503 0.12678 0.13142 Eigenvalues --- 0.14464 0.15589 0.15794 0.15851 0.15911 Eigenvalues --- 0.15955 0.15968 0.15995 0.16000 0.16000 Eigenvalues --- 0.16008 0.16018 0.16025 0.16029 0.16048 Eigenvalues --- 0.16063 0.16099 0.16169 0.16195 0.16481 Eigenvalues --- 0.16518 0.16680 0.16885 0.17225 0.17630 Eigenvalues --- 0.17828 0.18362 0.18510 0.18900 0.19245 Eigenvalues --- 0.19437 0.19958 0.20114 0.20380 0.20615 Eigenvalues --- 0.20857 0.21340 0.21527 0.21964 0.22384 Eigenvalues --- 0.22788 0.23869 0.24050 0.24238 0.24519 Eigenvalues --- 0.24789 0.24950 0.24992 0.25056 0.25133 Eigenvalues --- 0.25210 0.25608 0.25766 0.26134 0.26965 Eigenvalues --- 0.27198 0.27315 0.27525 0.27674 0.27945 Eigenvalues --- 0.28050 0.28123 0.28286 0.28496 0.28762 Eigenvalues --- 0.29441 0.29829 0.30313 0.30418 0.30465 Eigenvalues --- 0.30544 0.30573 0.30598 0.30626 0.30646 Eigenvalues --- 0.30746 0.30761 0.30788 0.30886 0.30936 Eigenvalues --- 0.31006 0.31043 0.31142 0.31192 0.31273 Eigenvalues --- 0.31336 0.31649 0.31721 0.31772 0.31787 Eigenvalues --- 0.31850 0.31910 0.31924 0.31931 0.31958 Eigenvalues --- 0.32094 0.32457 0.33008 0.33478 0.33891 Eigenvalues --- 0.36251 0.36949 0.37345 0.37565 0.38663 Eigenvalues --- 0.39095 0.39852 0.40087 0.40417 0.40837 Eigenvalues --- 0.40911 0.41062 0.41245 0.41534 0.41956 Eigenvalues --- 0.42480 0.42740 0.43023 0.43095 0.43440 Eigenvalues --- 0.43786 0.43914 0.44083 0.44249 0.44457 Eigenvalues --- 0.44694 0.46624 0.47412 0.49286 0.51505 Eigenvalues --- 0.51826 0.52190 0.53079 0.53181 0.53515 Eigenvalues --- 0.53683 0.53805 0.53875 0.54068 0.54103 Eigenvalues --- 0.54114 0.54258 0.54593 0.56416 0.62012 Eigenvalues --- 0.77201 0.82471 0.88356 0.90067 0.90563 Eigenvalues --- 0.92343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-3.46606773D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.47D-06 SmlDif= 1.00D-05 RMS Error= 0.1527674054D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.98181 0.17701 -0.17399 -0.05388 0.06905 Iteration 1 RMS(Cart)= 0.00047577 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 2.31D-03 DCOld= 1.00D+10 DXMaxT= 6.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52983 0.00000 -0.00001 0.00001 0.00001 2.52983 R2 2.59661 0.00001 0.00003 0.00001 0.00004 2.59665 R3 2.83757 0.00000 -0.00001 -0.00004 -0.00006 2.83751 R4 2.88812 0.00001 0.00002 0.00002 0.00003 2.88815 R5 2.06555 0.00001 0.00000 0.00002 0.00001 2.06556 R6 2.69483 -0.00004 -0.00005 -0.00006 -0.00011 2.69472 R7 2.66871 0.00002 0.00000 0.00003 0.00003 2.66874 R8 2.89806 0.00001 0.00001 0.00001 0.00002 2.89808 R9 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 R10 2.67643 0.00000 -0.00001 0.00000 0.00000 2.67643 R11 2.83511 0.00000 0.00000 -0.00002 -0.00001 2.83510 R12 2.08694 0.00000 0.00000 0.00001 0.00002 2.08695 R13 2.68423 0.00000 -0.00001 -0.00002 -0.00003 2.68420 R14 2.04925 0.00000 0.00001 0.00000 0.00001 2.04926 R15 2.71864 0.00000 0.00000 0.00002 0.00003 2.71867 R16 1.83784 0.00000 0.00000 0.00000 -0.00001 1.83784 R17 1.83833 0.00000 0.00000 0.00000 0.00000 1.83833 R18 2.53383 0.00003 -0.00001 0.00003 0.00003 2.53386 R19 2.29909 -0.00001 0.00000 0.00000 0.00000 2.29908 R20 2.71900 -0.00002 -0.00003 -0.00003 -0.00006 2.71893 R21 2.06247 0.00001 0.00000 0.00002 0.00002 2.06249 R22 2.06238 0.00000 -0.00001 0.00001 0.00000 2.06238 R23 2.06609 0.00000 0.00000 0.00001 0.00001 2.06610 R24 2.90583 0.00001 0.00001 0.00000 0.00000 2.90583 R25 2.07563 0.00001 0.00001 0.00002 0.00003 2.07566 R26 2.71072 0.00000 -0.00002 -0.00002 -0.00004 2.71068 R27 2.90877 0.00000 0.00000 0.00000 -0.00001 2.90877 R28 2.88876 0.00000 0.00001 -0.00001 0.00000 2.88877 R29 2.06705 0.00000 -0.00001 0.00001 0.00000 2.06705 R30 2.71213 0.00000 0.00002 0.00001 0.00003 2.71217 R31 2.65553 0.00002 -0.00001 -0.00001 -0.00002 2.65551 R32 2.94567 0.00000 0.00000 0.00001 0.00001 2.94568 R33 2.06374 0.00000 -0.00001 0.00001 0.00001 2.06375 R34 2.68803 0.00000 0.00001 -0.00001 0.00000 2.68803 R35 2.95784 -0.00002 -0.00004 -0.00001 -0.00005 2.95779 R36 2.08085 0.00000 0.00001 0.00000 0.00001 2.08086 R37 2.64881 0.00001 -0.00001 0.00000 -0.00001 2.64880 R38 2.06577 0.00000 0.00000 0.00001 0.00000 2.06577 R39 2.71760 0.00002 0.00000 0.00003 0.00003 2.71764 R40 1.83581 0.00000 0.00000 0.00000 0.00000 1.83580 R41 1.85154 -0.00001 -0.00001 -0.00002 -0.00002 1.85152 R42 2.52052 0.00001 0.00001 0.00000 0.00001 2.52053 R43 2.28690 0.00000 0.00000 0.00000 0.00000 2.28690 R44 1.86374 -0.00001 0.00000 -0.00002 -0.00002 1.86372 R45 2.92064 0.00000 0.00001 -0.00003 -0.00002 2.92062 R46 2.07593 0.00000 -0.00001 0.00001 0.00000 2.07593 R47 2.69634 0.00001 0.00001 0.00002 0.00003 2.69637 R48 2.88185 -0.00001 -0.00001 -0.00004 -0.00005 2.88180 R49 2.92224 -0.00001 0.00001 0.00000 0.00001 2.92225 R50 2.06548 0.00000 0.00000 0.00001 0.00001 2.06548 R51 2.69015 0.00001 0.00000 0.00001 0.00001 2.69016 R52 2.65757 0.00001 0.00001 0.00001 0.00002 2.65759 R53 2.88719 0.00000 -0.00001 0.00000 -0.00001 2.88718 R54 2.07802 0.00000 0.00000 0.00001 0.00001 2.07803 R55 2.67973 -0.00001 0.00000 -0.00002 -0.00003 2.67971 R56 2.94711 0.00001 0.00000 0.00001 0.00002 2.94713 R57 2.07063 0.00000 -0.00001 0.00001 0.00000 2.07063 R58 2.67840 0.00000 0.00000 0.00002 0.00002 2.67842 R59 2.05542 0.00000 0.00000 0.00001 0.00001 2.05543 R60 2.71861 0.00000 -0.00001 -0.00001 -0.00002 2.71859 R61 1.84096 0.00000 0.00000 0.00000 0.00000 1.84096 R62 1.83822 0.00000 0.00000 0.00001 0.00000 1.83822 R63 2.52608 0.00000 -0.00001 0.00001 0.00000 2.52608 R64 2.29520 0.00001 0.00000 0.00001 0.00001 2.29521 R65 2.72721 0.00000 0.00000 0.00001 0.00001 2.72722 R66 2.05838 0.00000 0.00000 0.00001 0.00001 2.05838 R67 2.06393 0.00000 0.00000 0.00001 0.00001 2.06393 R68 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R69 2.94376 0.00000 0.00000 -0.00002 -0.00003 2.94374 R70 2.06805 0.00000 -0.00001 0.00001 0.00001 2.06805 R71 2.66538 0.00000 0.00001 0.00002 0.00003 2.66541 R72 2.90013 -0.00001 0.00000 -0.00003 -0.00004 2.90009 R73 2.93681 0.00001 0.00001 -0.00001 0.00000 2.93681 R74 2.06454 0.00000 -0.00001 0.00001 0.00000 2.06454 R75 2.73525 0.00001 0.00002 0.00002 0.00003 2.73529 R76 2.60071 -0.00001 0.00000 -0.00001 -0.00001 2.60070 R77 2.90331 0.00000 0.00000 -0.00002 -0.00002 2.90329 R78 2.07727 0.00000 0.00000 0.00001 0.00000 2.07727 R79 2.69239 0.00000 0.00000 0.00000 0.00000 2.69239 R80 2.89255 0.00001 0.00001 0.00003 0.00004 2.89258 R81 2.07156 0.00000 -0.00001 0.00001 0.00001 2.07157 R82 2.67372 0.00000 0.00000 -0.00002 -0.00003 2.67369 R83 2.07247 0.00000 0.00000 0.00001 0.00001 2.07248 R84 1.84224 0.00000 0.00000 -0.00001 -0.00001 1.84223 R85 1.83614 0.00000 0.00000 0.00000 0.00000 1.83614 R86 1.84979 0.00000 0.00000 -0.00001 0.00000 1.84979 R87 2.54785 -0.00001 -0.00001 0.00000 -0.00002 2.54784 R88 2.28758 0.00001 0.00000 0.00001 0.00002 2.28759 R89 2.72161 0.00000 0.00000 0.00000 0.00001 2.72162 R90 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 R91 2.06461 0.00000 0.00000 0.00001 0.00000 2.06461 R92 2.05962 0.00000 0.00000 0.00001 0.00000 2.05962 A1 2.17855 -0.00001 -0.00001 -0.00001 -0.00003 2.17852 A2 2.17811 0.00003 0.00000 0.00000 0.00000 2.17811 A3 1.91868 -0.00002 0.00001 0.00001 0.00002 1.91870 A4 1.95375 0.00000 0.00001 -0.00003 -0.00002 1.95374 A5 1.94569 0.00001 -0.00001 0.00004 0.00004 1.94572 A6 1.86972 0.00001 -0.00001 0.00001 0.00000 1.86971 A7 1.83007 -0.00001 0.00001 -0.00003 -0.00002 1.83004 A8 1.92590 0.00000 0.00000 -0.00006 -0.00006 1.92585 A9 1.94005 -0.00001 0.00001 0.00006 0.00007 1.94012 A10 1.92973 -0.00001 0.00001 -0.00001 0.00000 1.92973 A11 1.88091 0.00000 -0.00001 0.00003 0.00002 1.88093 A12 1.96845 0.00001 0.00001 0.00000 0.00001 1.96846 A13 1.87774 0.00000 0.00000 0.00001 0.00001 1.87775 A14 1.94571 0.00000 -0.00001 0.00000 -0.00002 1.94569 A15 1.85635 0.00000 -0.00001 -0.00002 -0.00003 1.85633 A16 1.91391 0.00000 0.00000 -0.00001 -0.00001 1.91391 A17 1.89066 0.00000 -0.00002 -0.00002 -0.00004 1.89061 A18 1.93254 0.00000 0.00000 0.00002 0.00002 1.93256 A19 1.89583 0.00000 0.00001 0.00000 0.00001 1.89584 A20 1.90932 0.00000 0.00001 -0.00002 0.00000 1.90931 A21 1.92115 0.00000 0.00000 0.00002 0.00002 1.92116 A22 2.11409 0.00000 0.00001 0.00001 0.00002 2.11411 A23 2.10397 0.00000 -0.00001 -0.00002 -0.00003 2.10394 A24 2.06246 0.00000 0.00000 -0.00001 0.00000 2.06246 A25 2.05070 0.00001 0.00001 0.00001 0.00002 2.05072 A26 2.02084 -0.00003 -0.00002 -0.00004 -0.00006 2.02079 A27 1.88437 -0.00001 -0.00002 -0.00009 -0.00011 1.88426 A28 1.84318 0.00000 0.00001 -0.00001 0.00000 1.84318 A29 2.10370 0.00001 0.00001 -0.00005 -0.00003 2.10367 A30 2.09896 0.00001 0.00000 0.00004 0.00004 2.09900 A31 2.07988 -0.00001 -0.00001 0.00001 0.00000 2.07987 A32 2.15246 0.00002 0.00005 0.00000 0.00005 2.15251 A33 1.95163 0.00000 0.00003 -0.00001 0.00002 1.95165 A34 1.84178 -0.00001 -0.00003 0.00001 -0.00002 1.84176 A35 1.92162 0.00001 0.00003 0.00004 0.00007 1.92170 A36 1.92320 0.00000 -0.00001 -0.00002 -0.00004 1.92316 A37 1.91428 0.00000 -0.00001 -0.00001 -0.00003 1.91425 A38 1.90999 0.00000 -0.00001 0.00000 -0.00001 1.90998 A39 1.89557 -0.00001 -0.00003 -0.00004 -0.00007 1.89550 A40 1.98364 0.00000 0.00000 0.00003 0.00003 1.98366 A41 1.91401 0.00001 0.00003 0.00005 0.00009 1.91410 A42 1.88945 0.00000 0.00003 0.00001 0.00004 1.88949 A43 1.87503 0.00000 0.00000 -0.00001 -0.00001 1.87502 A44 1.90299 -0.00001 -0.00003 -0.00004 -0.00007 1.90291 A45 1.91342 0.00000 0.00001 0.00003 0.00003 1.91346 A46 1.86764 -0.00001 0.00001 -0.00001 0.00000 1.86764 A47 2.03639 0.00000 0.00000 0.00006 0.00006 2.03644 A48 1.93235 0.00000 -0.00001 -0.00001 -0.00002 1.93233 A49 1.81972 0.00000 0.00000 0.00001 0.00000 1.81972 A50 1.89432 0.00001 0.00000 -0.00008 -0.00007 1.89425 A51 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D179 -3.11339 0.00000 -0.00001 -0.00032 -0.00033 -3.11372 D180 -1.02294 0.00000 -0.00001 -0.00033 -0.00034 -1.02328 D181 1.08607 0.00000 -0.00001 -0.00034 -0.00035 1.08572 D182 -2.56288 0.00000 -0.00013 0.00015 0.00002 -2.56286 D183 1.60386 0.00000 -0.00011 0.00007 -0.00003 1.60382 D184 -0.49695 0.00000 -0.00011 0.00012 0.00001 -0.49694 D185 1.68274 0.00000 -0.00011 0.00012 0.00001 1.68275 D186 -0.43371 0.00000 -0.00009 0.00004 -0.00005 -0.43376 D187 -2.53452 0.00000 -0.00009 0.00008 0.00000 -2.53452 D188 -0.51782 0.00001 -0.00012 0.00019 0.00007 -0.51776 D189 -2.63427 0.00000 -0.00010 0.00011 0.00001 -2.63426 D190 1.54810 0.00000 -0.00009 0.00015 0.00006 1.54816 D191 -0.68485 0.00000 0.00008 0.00001 0.00008 -0.68477 D192 -2.74429 0.00000 0.00009 -0.00001 0.00008 -2.74421 D193 1.48711 0.00000 0.00010 -0.00006 0.00004 1.48715 D194 -1.40399 0.00000 -0.00020 -0.00012 -0.00032 -1.40431 D195 1.70542 0.00000 -0.00020 -0.00005 -0.00025 1.70517 D196 0.64028 0.00000 -0.00018 -0.00012 -0.00031 0.63998 D197 -2.53349 0.00000 -0.00018 -0.00005 -0.00024 -2.53373 D198 2.66896 0.00000 -0.00020 -0.00008 -0.00029 2.66867 D199 -0.50482 0.00000 -0.00020 -0.00001 -0.00022 -0.50504 D200 1.70697 0.00000 -0.00008 -0.00001 -0.00009 1.70688 D201 -0.39520 0.00000 -0.00007 -0.00002 -0.00009 -0.39529 D202 -2.47345 0.00000 -0.00007 -0.00003 -0.00009 -2.47355 D203 -0.37184 0.00000 -0.00007 0.00002 -0.00005 -0.37189 D204 -2.47401 0.00000 -0.00006 0.00001 -0.00005 -2.47407 D205 1.73092 0.00000 -0.00006 0.00001 -0.00006 1.73086 D206 -2.46956 0.00000 -0.00006 0.00000 -0.00006 -2.46962 D207 1.71146 0.00000 -0.00005 -0.00001 -0.00006 1.71140 D208 -0.36679 0.00000 -0.00005 -0.00001 -0.00007 -0.36686 D209 1.12820 0.00000 0.00001 -0.00004 -0.00003 1.12817 D210 -0.97887 0.00000 0.00001 -0.00002 -0.00001 -0.97888 D211 -3.01746 0.00001 0.00002 0.00001 0.00002 -3.01744 D212 0.59559 0.00000 -0.00004 -0.00011 -0.00015 0.59544 D213 2.73072 0.00000 -0.00002 -0.00010 -0.00012 2.73060 D214 -1.51151 0.00000 -0.00003 -0.00014 -0.00017 -1.51168 D215 -0.68891 0.00000 0.00006 0.00003 0.00008 -0.68883 D216 1.31903 0.00000 0.00004 0.00006 0.00010 1.31913 D217 -2.96248 0.00000 0.00007 0.00006 0.00013 -2.96235 D218 1.40684 0.00000 0.00005 0.00003 0.00009 1.40693 D219 -2.86841 0.00000 0.00004 0.00007 0.00011 -2.86830 D220 -0.86673 0.00000 0.00006 0.00007 0.00013 -0.86660 D221 -2.77933 0.00000 0.00004 0.00002 0.00006 -2.77926 D222 -0.77139 0.00000 0.00003 0.00006 0.00008 -0.77131 D223 1.23029 0.00000 0.00005 0.00006 0.00011 1.23040 D224 -2.82787 0.00000 -0.00005 -0.00009 -0.00014 -2.82800 D225 -0.70661 0.00000 -0.00004 -0.00008 -0.00012 -0.70673 D226 1.38723 0.00000 -0.00005 -0.00009 -0.00014 1.38708 D227 -0.94718 0.00000 0.00004 -0.00007 -0.00003 -0.94721 D228 1.11059 0.00000 0.00003 -0.00005 -0.00002 1.11057 D229 -3.07621 0.00000 0.00004 -0.00007 -0.00003 -3.07624 D230 -2.95806 0.00000 0.00005 -0.00009 -0.00004 -2.95809 D231 -0.90029 0.00000 0.00004 -0.00007 -0.00003 -0.90032 D232 1.19609 0.00000 0.00005 -0.00009 -0.00004 1.19605 D233 1.28822 0.00000 0.00004 -0.00008 -0.00004 1.28818 D234 -2.93720 0.00000 0.00003 -0.00007 -0.00004 -2.93723 D235 -0.84081 0.00000 0.00004 -0.00009 -0.00005 -0.84086 D236 1.16592 0.00000 0.00001 -0.00011 -0.00010 1.16582 D237 -1.05641 0.00000 0.00002 -0.00011 -0.00009 -1.05650 D238 -3.10257 0.00000 0.00002 -0.00011 -0.00009 -3.10266 D239 3.09038 0.00000 0.00001 0.00007 0.00008 3.09046 D240 -0.01964 0.00000 0.00001 0.00000 0.00001 -0.01963 D241 -1.06108 0.00000 0.00000 -0.00006 -0.00005 -1.06113 D242 1.04453 0.00000 0.00000 -0.00005 -0.00005 1.04448 D243 3.13406 0.00000 0.00000 -0.00005 -0.00005 3.13401 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002311 0.001800 NO RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-5.804216D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 14:48:58 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.882771 -0.446622 -0.243647 2 6 0 5.432657 0.586592 1.356524 3 6 0 5.620762 1.880406 0.565009 4 6 0 5.663121 1.589773 -0.940200 5 6 0 6.583393 0.435008 -1.205572 6 1 0 6.589561 2.307122 0.847152 7 1 0 4.645881 1.312891 -1.269120 8 1 0 6.943072 0.289230 -2.218168 9 1 0 5.508228 0.752483 2.434264 10 8 0 6.456436 -0.360643 1.059794 11 8 0 4.156966 0.078728 1.026230 12 8 0 4.647122 2.860588 0.876751 13 1 0 3.790540 2.411116 0.977153 14 8 0 6.115150 2.728142 -1.659480 15 1 0 5.551444 3.464392 -1.365342 16 6 0 7.576667 -1.758875 -0.469793 17 8 0 8.684798 -1.822703 -1.222040 18 8 0 7.115760 -2.784325 -0.004835 19 6 0 9.491162 -0.674513 -1.540750 20 1 0 9.385405 0.115189 -0.794837 21 1 0 10.520303 -1.037130 -1.562047 22 1 0 9.221238 -0.287800 -2.527142 23 6 0 2.426162 -0.584210 2.569232 24 6 0 1.451316 -0.840282 0.346896 25 6 0 1.986646 -2.271957 0.323175 26 6 0 3.419039 -2.285108 0.937906 27 6 0 3.697199 -1.025942 1.825014 28 1 0 2.211078 -1.315559 3.360008 29 1 0 2.072009 -2.635522 -0.703078 30 1 0 3.450840 -3.159519 1.606417 31 1 0 4.458235 -1.263215 2.573029 32 1 0 2.169586 -0.171287 -0.135821 33 8 0 1.270967 -0.482305 1.725001 34 8 0 0.246238 -0.605854 -0.336860 35 8 0 1.101124 -3.160408 0.993881 36 1 0 0.852134 -2.745408 1.836215 37 8 0 4.320887 -2.404401 -0.128472 38 1 0 5.226622 -2.600365 0.189670 39 6 0 2.670684 0.773846 3.251283 40 8 0 1.865986 1.769460 2.876766 41 8 0 3.570313 0.911564 4.048923 42 6 0 -1.972741 0.261439 0.153824 43 6 0 -3.573600 -0.819903 -1.258702 44 6 0 -3.136112 -2.098851 -0.507561 45 6 0 -1.610496 -2.178553 -0.487395 46 6 0 -1.015685 -0.947237 0.262449 47 1 0 -2.699832 0.167663 0.971948 48 1 0 -3.530141 -2.959766 -1.066831 49 1 0 -1.292174 -3.085991 0.037823 50 1 0 -0.881723 -1.177806 1.316939 51 1 0 -3.607377 -0.993325 -2.337335 52 8 0 -2.658175 0.258340 -1.097614 53 8 0 -4.848311 -0.490104 -0.764611 54 8 0 -3.584054 -2.116170 0.837758 55 1 0 -4.533769 -1.899223 0.832189 56 8 0 -1.193543 -2.216579 -1.841502 57 1 0 -0.341792 -1.747821 -1.873427 58 6 0 -1.281273 1.605914 0.353407 59 8 0 -1.718739 2.539545 -0.497382 60 8 0 -0.476660 1.824896 1.236486 61 6 0 -1.163552 3.860615 -0.326171 62 1 0 -1.655711 4.475100 -1.078934 63 1 0 -1.371365 4.231028 0.680049 64 1 0 -0.083605 3.839079 -0.488777 65 6 0 -7.197024 -0.047607 -1.115101 66 6 0 -6.735941 1.490381 0.688981 67 6 0 -5.613356 2.231314 -0.089499 68 6 0 -5.535774 1.751006 -1.546784 69 6 0 -5.750236 0.237065 -1.617473 70 1 0 -7.861425 -0.046786 -1.984703 71 1 0 -4.652627 2.038693 0.408732 72 1 0 -6.382121 2.207636 -2.072996 73 1 0 -5.630107 -0.121324 -2.646985 74 1 0 -6.323752 0.661146 1.268672 75 8 0 -7.694466 0.950808 -0.251874 76 8 0 -7.402658 2.324769 1.556908 77 1 0 -7.428432 3.202667 1.133831 78 8 0 -5.895104 3.627664 -0.062250 79 1 0 -5.367856 4.027730 -0.773620 80 8 0 -4.379392 2.240012 -2.199069 81 1 0 -3.595562 1.827685 -1.782208 82 6 0 -7.247791 -1.444422 -0.481449 83 8 0 -7.347526 -2.382212 -1.444985 84 8 0 -7.174364 -1.688675 0.701919 85 1 0 1.150368 1.437126 2.285061 86 6 0 -7.338065 -3.747142 -0.985524 87 1 0 -6.401934 -3.969011 -0.465634 88 1 0 -8.174186 -3.925083 -0.305159 89 1 0 -7.433431 -4.358267 -1.882922 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1231369 0.0245154 0.0229067 Leave Link 202 at Thu Mar 27 14:48:58 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7851.2025701418 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 14:48:58 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= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 752 752 752 752 752 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 14:49:01 2014, MaxMem= 1048576000 cpu: 21.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 14:49:01 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.000049 0.000024 0.000041 Rot= 1.000000 -0.000003 0.000001 -0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 27 14:49:03 2014, MaxMem= 1048576000 cpu: 16.9 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.96943714262 DIIS: error= 2.79D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96943714262 IErMin= 1 ErrMin= 2.79D-05 ErrMax= 2.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-07 BMatP= 7.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.402 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=1.77D-04 OVMax= 1.74D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 1.00D+00 E= -2856.96943860882 Delta-E= -0.000001466200 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96943860882 IErMin= 2 ErrMin= 3.32D-06 ErrMax= 3.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 7.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-01 0.105D+01 Coeff: -0.522D-01 0.105D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.91D-07 MaxDP=3.27D-05 DE=-1.47D-06 OVMax= 5.44D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.72D-07 CP: 1.00D+00 1.07D+00 E= -2856.96943859573 Delta-E= 0.000000013084 Rises=F Damp=F DIIS: error= 5.07D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96943860882 IErMin= 2 ErrMin= 3.32D-06 ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-08 BMatP= 2.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-01 0.680D+00 0.372D+00 Coeff: -0.520D-01 0.680D+00 0.372D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.57D-07 MaxDP=2.51D-05 DE= 1.31D-08 OVMax= 4.82D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.08D+00 3.89D-01 E= -2856.96943863352 Delta-E= -0.000000037790 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96943863352 IErMin= 4 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 2.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-01 0.230D+00 0.199D+00 0.590D+00 Coeff: -0.194D-01 0.230D+00 0.199D+00 0.590D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.29D-08 MaxDP=6.41D-06 DE=-3.78D-08 OVMax= 9.05D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 4.59D-08 CP: 1.00D+00 1.09D+00 4.44D-01 6.78D-01 E= -2856.96943863495 Delta-E= -0.000000001426 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96943863495 IErMin= 5 ErrMin= 3.45D-07 ErrMax= 3.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-10 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.607D-02 0.661D-01 0.831D-01 0.373D+00 0.483D+00 Coeff: -0.607D-02 0.661D-01 0.831D-01 0.373D+00 0.483D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=1.87D-06 DE=-1.43D-09 OVMax= 2.34D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.09D+00 4.51D-01 7.69D-01 6.56D-01 E= -2856.96943863505 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 6.43D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96943863505 IErMin= 6 ErrMin= 6.43D-08 ErrMax= 6.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 4.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-03-0.451D-03 0.116D-01 0.897D-01 0.196D+00 0.703D+00 Coeff: -0.303D-03-0.451D-03 0.116D-01 0.897D-01 0.196D+00 0.703D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.21D-09 MaxDP=6.16D-07 DE=-1.04D-10 OVMax= 7.24D-07 SCF Done: E(RB3LYP) = -2856.96943864 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0086 KE= 2.832505441516D+03 PE=-2.239403127065D+04 EE= 8.853353820357D+03 Leave Link 502 at Thu Mar 27 14:51:10 2014, MaxMem= 1048576000 cpu: 1007.3 (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 Thu Mar 27 14:51:10 2014, MaxMem= 1048576000 cpu: 4.4 (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 Thu Mar 27 14:51:10 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 Thu Mar 27 14:52:06 2014, MaxMem= 1048576000 cpu: 446.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.94989513D-01 1.55645576D-01-1.77844450D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004422 -0.000000668 -0.000028823 2 6 0.000021289 0.000000103 0.000003996 3 6 -0.000001092 0.000002146 -0.000000299 4 6 -0.000002129 -0.000012409 0.000009191 5 6 0.000000268 0.000006385 0.000012531 6 1 -0.000000219 0.000001436 -0.000000683 7 1 0.000002223 0.000000621 -0.000002140 8 1 -0.000005241 0.000001345 0.000000160 9 1 -0.000003371 0.000002842 0.000003473 10 8 -0.000004486 0.000010919 0.000009967 11 8 -0.000015501 -0.000008913 -0.000010031 12 8 -0.000000491 0.000002440 0.000005025 13 1 -0.000001561 -0.000000124 -0.000002702 14 8 0.000001488 0.000006417 -0.000006557 15 1 0.000000870 0.000001573 -0.000002605 16 6 -0.000011145 0.000000315 0.000029754 17 8 0.000015816 0.000001333 -0.000006793 18 8 0.000001553 0.000005478 -0.000005628 19 6 -0.000001531 -0.000007673 -0.000000028 20 1 0.000000365 0.000001334 0.000003297 21 1 0.000002444 0.000001096 0.000003368 22 1 0.000000506 -0.000001224 0.000000938 23 6 -0.000006933 0.000001316 0.000001569 24 6 0.000011005 -0.000015939 0.000018255 25 6 -0.000000723 0.000007843 0.000001408 26 6 -0.000011891 0.000001700 0.000012934 27 6 0.000003212 0.000009229 0.000005252 28 1 0.000002911 -0.000002027 0.000000409 29 1 0.000000374 -0.000000040 0.000000853 30 1 0.000000760 -0.000000491 -0.000000997 31 1 0.000000672 0.000000645 0.000000307 32 1 -0.000000447 0.000001181 -0.000001875 33 8 0.000008451 0.000008714 -0.000010148 34 8 -0.000008094 0.000011475 -0.000007327 35 8 0.000001513 -0.000001025 0.000006125 36 1 -0.000000611 0.000000047 -0.000000039 37 8 0.000006878 0.000001215 -0.000010389 38 1 0.000003733 -0.000005095 0.000007847 39 6 0.000003004 -0.000002308 0.000001715 40 8 -0.000005020 0.000004840 -0.000002023 41 8 -0.000001763 0.000004106 -0.000000240 42 6 0.000002841 0.000009775 0.000007687 43 6 -0.000001634 -0.000001469 0.000002409 44 6 -0.000005793 0.000004131 0.000008461 45 6 0.000004007 0.000005993 -0.000001554 46 6 -0.000001139 -0.000004391 -0.000000600 47 1 0.000003605 -0.000002208 -0.000000465 48 1 0.000001011 -0.000003419 0.000000840 49 1 -0.000000643 -0.000003624 -0.000000438 50 1 -0.000000146 0.000002673 0.000000701 51 1 0.000000325 -0.000003350 -0.000000860 52 8 -0.000003320 -0.000004722 -0.000002208 53 8 0.000000047 -0.000001371 -0.000006631 54 8 -0.000001630 -0.000005023 -0.000007689 55 1 -0.000001820 0.000001050 0.000000537 56 8 0.000002033 -0.000007261 0.000005342 57 1 0.000001162 0.000003826 0.000000821 58 6 -0.000000578 -0.000001723 -0.000018442 59 8 -0.000000929 0.000000058 0.000000726 60 8 -0.000003848 -0.000001503 0.000004667 61 6 0.000001911 -0.000001370 -0.000002986 62 1 -0.000000844 -0.000000311 -0.000003968 63 1 -0.000001523 0.000000510 -0.000001367 64 1 0.000000442 -0.000000289 -0.000001389 65 6 -0.000002567 -0.000004550 0.000004704 66 6 0.000003508 0.000002494 0.000002340 67 6 -0.000000546 0.000001239 -0.000005223 68 6 -0.000006698 -0.000005140 0.000003128 69 6 0.000008037 -0.000001683 0.000002114 70 1 -0.000001408 -0.000000544 -0.000000729 71 1 -0.000000012 -0.000001513 -0.000001124 72 1 -0.000000918 -0.000002944 -0.000003439 73 1 0.000001400 -0.000001410 -0.000002286 74 1 -0.000000502 -0.000001814 -0.000000563 75 8 -0.000001244 -0.000003322 -0.000004316 76 8 -0.000000407 -0.000000229 -0.000008780 77 1 -0.000000513 -0.000000018 -0.000001364 78 8 -0.000002601 -0.000000575 -0.000000849 79 1 0.000001516 -0.000000770 -0.000004351 80 8 0.000005196 0.000001282 -0.000004744 81 1 0.000000006 0.000000442 -0.000001536 82 6 -0.000003750 -0.000000897 -0.000013885 83 8 0.000001141 -0.000000067 0.000006982 84 8 -0.000000913 -0.000002809 0.000004857 85 1 0.000002377 0.000003300 0.000002810 86 6 0.000000955 -0.000002209 0.000001122 87 1 0.000001735 -0.000000540 0.000001222 88 1 -0.000000558 -0.000001253 0.000001211 89 1 0.000000565 -0.000002611 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029754 RMS 0.000005554 Leave Link 716 at Thu Mar 27 14:52:06 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000022201 RMS 0.000003414 Search for a local minimum. Step number 46 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34136D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= -6.39D-08 DEPred=-5.80D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.19D-03 DXMaxT set to 6.51D-01 ITU= 0 0 0 0 1 1 0 1 1 0 1 -1 1 0 -1 1 -1 1 1 1 ITU= 1 1 1 0 1 0 0 0 -1 0 -1 1 1 0 1 0 0 1 0 1 ITU= 0 -1 1 0 1 0 Eigenvalues --- 0.00147 0.00237 0.00259 0.00344 0.00363 Eigenvalues --- 0.00498 0.00586 0.00592 0.00650 0.00695 Eigenvalues --- 0.00787 0.00846 0.00885 0.00999 0.01088 Eigenvalues --- 0.01131 0.01268 0.01303 0.01371 0.01432 Eigenvalues --- 0.01447 0.01475 0.01499 0.01548 0.01610 Eigenvalues --- 0.01668 0.01705 0.01721 0.01829 0.01866 Eigenvalues --- 0.02034 0.02148 0.02198 0.02311 0.02616 Eigenvalues --- 0.02752 0.03012 0.03089 0.03164 0.03257 Eigenvalues --- 0.03466 0.03536 0.03637 0.03832 0.03877 Eigenvalues --- 0.03975 0.04060 0.04164 0.04292 0.04468 Eigenvalues --- 0.04488 0.04565 0.04599 0.04657 0.04860 Eigenvalues --- 0.04945 0.04956 0.05029 0.05066 0.05116 Eigenvalues --- 0.05244 0.05251 0.05342 0.05343 0.05425 Eigenvalues --- 0.05528 0.05583 0.05628 0.05844 0.05908 Eigenvalues --- 0.05961 0.06126 0.06196 0.06385 0.06458 Eigenvalues --- 0.06528 0.06775 0.06868 0.06891 0.06954 Eigenvalues --- 0.06990 0.07060 0.07084 0.07171 0.07283 Eigenvalues --- 0.07572 0.07630 0.07667 0.07711 0.07969 Eigenvalues --- 0.08108 0.08783 0.08985 0.09515 0.09639 Eigenvalues --- 0.09762 0.09829 0.10236 0.10259 0.10282 Eigenvalues --- 0.10671 0.10696 0.10714 0.10788 0.11047 Eigenvalues --- 0.11608 0.12227 0.12547 0.12661 0.13151 Eigenvalues --- 0.14476 0.15493 0.15788 0.15835 0.15906 Eigenvalues --- 0.15942 0.15975 0.15995 0.16000 0.16001 Eigenvalues --- 0.16010 0.16018 0.16024 0.16026 0.16049 Eigenvalues --- 0.16072 0.16105 0.16184 0.16230 0.16499 Eigenvalues --- 0.16591 0.16710 0.16961 0.17195 0.17634 Eigenvalues --- 0.17844 0.18474 0.18522 0.18910 0.19230 Eigenvalues --- 0.19533 0.19971 0.20123 0.20331 0.20607 Eigenvalues --- 0.20897 0.21395 0.21776 0.21999 0.22569 Eigenvalues --- 0.23077 0.23790 0.24099 0.24214 0.24551 Eigenvalues --- 0.24652 0.24929 0.25019 0.25048 0.25110 Eigenvalues --- 0.25204 0.25549 0.25756 0.26116 0.27025 Eigenvalues --- 0.27141 0.27228 0.27515 0.27865 0.27958 Eigenvalues --- 0.28126 0.28281 0.28365 0.28500 0.28895 Eigenvalues --- 0.29016 0.29961 0.30324 0.30423 0.30441 Eigenvalues --- 0.30476 0.30598 0.30603 0.30633 0.30662 Eigenvalues --- 0.30741 0.30750 0.30776 0.30880 0.30936 Eigenvalues --- 0.31001 0.31026 0.31113 0.31195 0.31256 Eigenvalues --- 0.31329 0.31592 0.31683 0.31756 0.31786 Eigenvalues --- 0.31864 0.31909 0.31924 0.31930 0.31956 Eigenvalues --- 0.32165 0.32475 0.33075 0.33524 0.33934 Eigenvalues --- 0.36454 0.37183 0.37544 0.38353 0.38479 Eigenvalues --- 0.39070 0.39721 0.40083 0.40334 0.40850 Eigenvalues --- 0.40950 0.41062 0.41304 0.41499 0.41931 Eigenvalues --- 0.42587 0.42854 0.43050 0.43158 0.43467 Eigenvalues --- 0.43771 0.43917 0.44104 0.44264 0.44440 Eigenvalues --- 0.45401 0.46690 0.47357 0.49289 0.51507 Eigenvalues --- 0.51820 0.52130 0.53095 0.53175 0.53514 Eigenvalues --- 0.53683 0.53809 0.53877 0.54072 0.54113 Eigenvalues --- 0.54115 0.54330 0.54717 0.57002 0.62126 Eigenvalues --- 0.76540 0.83250 0.88419 0.90064 0.90384 Eigenvalues --- 0.92298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-1.10526444D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.40D-07 SmlDif= 1.00D-05 RMS Error= 0.9337077870D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.14522 -0.02432 -0.20329 0.03615 0.04623 Iteration 1 RMS(Cart)= 0.00026926 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 2.50D-03 DCOld= 1.00D+10 DXMaxT= 6.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52983 0.00000 0.00000 0.00000 0.00000 2.52983 R2 2.59665 0.00001 0.00003 0.00002 0.00004 2.59669 R3 2.83751 0.00000 -0.00001 0.00000 -0.00001 2.83750 R4 2.88815 0.00000 0.00000 0.00000 0.00001 2.88816 R5 2.06556 0.00000 0.00000 0.00001 0.00001 2.06557 R6 2.69472 -0.00001 -0.00004 -0.00003 -0.00007 2.69464 R7 2.66874 0.00002 0.00001 0.00003 0.00004 2.66877 R8 2.89808 0.00000 0.00001 0.00000 0.00001 2.89809 R9 2.07032 0.00000 0.00000 0.00000 0.00000 2.07031 R10 2.67643 0.00000 0.00000 0.00000 0.00000 2.67642 R11 2.83510 0.00000 -0.00001 0.00000 -0.00001 2.83509 R12 2.08695 0.00000 0.00001 0.00000 0.00000 2.08696 R13 2.68420 0.00001 -0.00001 0.00002 0.00001 2.68420 R14 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R15 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R16 1.83784 0.00000 0.00000 0.00000 0.00000 1.83784 R17 1.83833 0.00000 0.00000 0.00000 0.00000 1.83833 R18 2.53386 0.00002 0.00000 0.00003 0.00003 2.53389 R19 2.29908 -0.00001 0.00000 -0.00001 -0.00001 2.29907 R20 2.71893 -0.00001 -0.00002 -0.00002 -0.00004 2.71889 R21 2.06249 0.00000 0.00001 0.00001 0.00001 2.06250 R22 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R23 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R24 2.90583 0.00000 0.00001 -0.00001 -0.00001 2.90582 R25 2.07566 0.00000 0.00001 0.00001 0.00002 2.07567 R26 2.71068 0.00000 -0.00001 -0.00001 -0.00002 2.71066 R27 2.90877 0.00000 0.00000 0.00001 0.00000 2.90877 R28 2.88877 0.00000 0.00000 -0.00001 -0.00001 2.88876 R29 2.06705 0.00000 0.00000 0.00000 0.00000 2.06706 R30 2.71217 0.00000 0.00001 0.00000 0.00001 2.71218 R31 2.65551 0.00002 0.00000 0.00001 0.00001 2.65553 R32 2.94568 0.00000 0.00000 -0.00001 0.00000 2.94568 R33 2.06375 0.00000 0.00000 0.00000 0.00000 2.06376 R34 2.68803 0.00000 0.00000 0.00001 0.00001 2.68803 R35 2.95779 0.00000 -0.00004 0.00003 -0.00001 2.95778 R36 2.08086 0.00000 0.00001 -0.00001 0.00000 2.08086 R37 2.64880 0.00001 -0.00001 0.00003 0.00002 2.64882 R38 2.06577 0.00000 0.00000 0.00000 0.00000 2.06578 R39 2.71764 0.00001 0.00001 0.00001 0.00002 2.71766 R40 1.83580 0.00000 0.00000 0.00000 -0.00001 1.83580 R41 1.85152 0.00001 0.00000 0.00000 0.00000 1.85152 R42 2.52053 0.00000 0.00001 0.00001 0.00002 2.52055 R43 2.28690 0.00000 0.00000 0.00000 0.00000 2.28690 R44 1.86372 0.00000 -0.00001 -0.00001 -0.00002 1.86371 R45 2.92062 0.00000 -0.00001 -0.00001 -0.00002 2.92061 R46 2.07593 0.00000 0.00000 -0.00001 -0.00001 2.07593 R47 2.69637 0.00000 0.00001 0.00001 0.00002 2.69639 R48 2.88180 -0.00001 -0.00002 -0.00001 -0.00003 2.88177 R49 2.92225 0.00000 0.00001 0.00000 0.00001 2.92226 R50 2.06548 0.00000 0.00000 0.00000 0.00000 2.06549 R51 2.69016 0.00000 0.00000 0.00001 0.00001 2.69017 R52 2.65759 0.00000 0.00001 0.00000 0.00001 2.65760 R53 2.88718 0.00001 0.00000 0.00002 0.00002 2.88720 R54 2.07803 0.00000 0.00000 0.00000 0.00001 2.07803 R55 2.67971 -0.00001 -0.00001 -0.00001 -0.00002 2.67968 R56 2.94713 0.00000 0.00001 0.00000 0.00000 2.94713 R57 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 R58 2.67842 0.00000 0.00001 -0.00001 0.00000 2.67842 R59 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R60 2.71859 0.00000 0.00000 -0.00001 -0.00001 2.71858 R61 1.84096 0.00000 0.00000 0.00000 0.00000 1.84097 R62 1.83822 0.00000 0.00000 0.00000 0.00000 1.83823 R63 2.52608 0.00000 0.00000 0.00000 0.00000 2.52608 R64 2.29521 0.00000 0.00000 0.00000 0.00001 2.29521 R65 2.72722 0.00000 0.00000 0.00000 0.00001 2.72722 R66 2.05838 0.00000 0.00000 0.00000 0.00000 2.05838 R67 2.06393 0.00000 0.00000 0.00000 0.00000 2.06394 R68 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R69 2.94374 0.00001 -0.00001 0.00002 0.00002 2.94375 R70 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 R71 2.66541 0.00000 0.00001 0.00001 0.00002 2.66543 R72 2.90009 0.00000 -0.00001 0.00000 -0.00001 2.90008 R73 2.93681 0.00000 -0.00001 0.00000 0.00000 2.93681 R74 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R75 2.73529 0.00000 0.00002 0.00001 0.00003 2.73531 R76 2.60070 0.00000 0.00000 -0.00001 -0.00001 2.60069 R77 2.90329 0.00000 0.00000 -0.00001 -0.00001 2.90328 R78 2.07727 0.00000 0.00000 0.00000 0.00000 2.07727 R79 2.69239 0.00000 0.00000 0.00000 0.00000 2.69239 R80 2.89258 0.00000 0.00001 0.00000 0.00001 2.89260 R81 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 R82 2.67369 0.00001 -0.00001 0.00001 0.00000 2.67370 R83 2.07248 0.00000 0.00000 0.00000 0.00001 2.07249 R84 1.84223 0.00000 0.00000 0.00000 0.00000 1.84223 R85 1.83614 0.00000 0.00000 0.00000 0.00000 1.83614 R86 1.84979 0.00000 0.00000 0.00000 0.00000 1.84979 R87 2.54784 -0.00001 -0.00001 -0.00001 -0.00002 2.54782 R88 2.28759 0.00001 0.00001 0.00001 0.00001 2.28760 R89 2.72162 0.00000 0.00000 0.00000 0.00001 2.72162 R90 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 R91 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 R92 2.05962 0.00000 0.00000 0.00000 0.00000 2.05962 A1 2.17852 -0.00001 -0.00002 -0.00002 -0.00004 2.17849 A2 2.17811 0.00002 0.00003 0.00003 0.00006 2.17817 A3 1.91870 -0.00002 -0.00001 -0.00001 -0.00002 1.91869 A4 1.95374 0.00000 0.00000 0.00001 0.00001 1.95374 A5 1.94572 0.00000 0.00000 -0.00001 -0.00001 1.94572 A6 1.86971 0.00000 -0.00003 -0.00002 -0.00004 1.86967 A7 1.83004 0.00000 0.00000 0.00003 0.00003 1.83008 A8 1.92585 0.00000 -0.00001 0.00001 0.00000 1.92584 A9 1.94012 0.00000 0.00004 -0.00003 0.00001 1.94013 A10 1.92973 0.00000 -0.00001 -0.00001 -0.00002 1.92971 A11 1.88093 0.00000 0.00000 0.00001 0.00001 1.88094 A12 1.96846 0.00000 0.00000 -0.00001 -0.00001 1.96845 A13 1.87775 0.00000 0.00001 0.00000 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-2.56974 0.00000 0.00001 0.00006 0.00007 -2.56967 D163 -0.48012 0.00000 0.00002 0.00001 0.00003 -0.48009 D164 1.60171 0.00000 0.00002 0.00004 0.00005 1.60176 D165 1.61624 0.00000 0.00003 0.00003 0.00006 1.61630 D166 -2.57733 0.00000 0.00004 -0.00001 0.00002 -2.57731 D167 -0.49550 0.00000 0.00004 0.00001 0.00005 -0.49545 D168 -0.50963 0.00000 0.00001 0.00007 0.00008 -0.50954 D169 1.57999 0.00000 0.00002 0.00002 0.00004 1.58003 D170 -2.62136 0.00000 0.00002 0.00005 0.00007 -2.62130 D171 2.56076 0.00000 0.00008 -0.00042 -0.00034 2.56041 D172 0.46096 0.00000 0.00007 -0.00045 -0.00038 0.46058 D173 -1.64168 0.00000 0.00006 -0.00044 -0.00038 -1.64206 D174 2.73401 0.00000 0.00001 0.00008 0.00009 2.73410 D175 -1.49309 0.00000 0.00002 0.00006 0.00008 -1.49301 D176 0.65301 0.00000 0.00002 0.00005 0.00006 0.65307 D177 3.08646 0.00000 0.00000 0.00002 0.00002 3.08649 D178 0.01263 0.00000 0.00001 0.00004 0.00005 0.01269 D179 -3.11372 0.00000 -0.00004 -0.00019 -0.00023 -3.11395 D180 -1.02328 0.00000 -0.00004 -0.00020 -0.00024 -1.02352 D181 1.08572 0.00000 -0.00004 -0.00021 -0.00025 1.08548 D182 -2.56286 0.00000 0.00005 -0.00013 -0.00007 -2.56293 D183 1.60382 0.00000 0.00002 -0.00012 -0.00010 1.60372 D184 -0.49694 0.00000 0.00004 -0.00009 -0.00005 -0.49699 D185 1.68275 0.00000 0.00006 -0.00008 -0.00002 1.68272 D186 -0.43376 0.00000 0.00002 -0.00007 -0.00005 -0.43381 D187 -2.53452 0.00000 0.00005 -0.00005 0.00000 -2.53452 D188 -0.51776 0.00000 0.00006 -0.00012 -0.00006 -0.51781 D189 -2.63426 0.00000 0.00003 -0.00011 -0.00008 -2.63434 D190 1.54816 0.00000 0.00005 -0.00008 -0.00003 1.54813 D191 -0.68477 0.00000 0.00000 0.00006 0.00005 -0.68471 D192 -2.74421 0.00000 0.00001 0.00008 0.00009 -2.74412 D193 1.48715 0.00000 0.00000 0.00011 0.00011 1.48726 D194 -1.40431 0.00000 -0.00005 0.00001 -0.00004 -1.40435 D195 1.70517 0.00000 -0.00004 -0.00003 -0.00007 1.70510 D196 0.63998 0.00000 -0.00005 0.00002 -0.00003 0.63995 D197 -2.53373 0.00000 -0.00004 -0.00002 -0.00006 -2.53379 D198 2.66867 0.00000 -0.00005 -0.00002 -0.00007 2.66860 D199 -0.50504 0.00000 -0.00004 -0.00006 -0.00010 -0.50513 D200 1.70688 0.00000 0.00003 -0.00001 0.00002 1.70691 D201 -0.39529 0.00000 0.00003 0.00000 0.00003 -0.39526 D202 -2.47355 0.00000 0.00004 -0.00001 0.00003 -2.47352 D203 -0.37189 0.00000 0.00004 -0.00002 0.00003 -0.37187 D204 -2.47407 0.00000 0.00004 -0.00001 0.00003 -2.47403 D205 1.73086 0.00000 0.00005 -0.00001 0.00003 1.73089 D206 -2.46962 0.00000 0.00005 0.00001 0.00006 -2.46956 D207 1.71140 0.00000 0.00004 0.00002 0.00006 1.71146 D208 -0.36686 0.00000 0.00005 0.00001 0.00006 -0.36680 D209 1.12817 0.00000 -0.00003 0.00000 -0.00003 1.12814 D210 -0.97888 0.00000 -0.00002 -0.00002 -0.00004 -0.97892 D211 -3.01744 0.00000 -0.00003 -0.00001 -0.00004 -3.01748 D212 0.59544 0.00000 -0.00007 -0.00005 -0.00011 0.59533 D213 2.73060 0.00000 -0.00006 -0.00002 -0.00008 2.73051 D214 -1.51168 0.00000 -0.00007 -0.00003 -0.00010 -1.51178 D215 -0.68883 0.00000 -0.00002 -0.00001 -0.00004 -0.68886 D216 1.31913 0.00000 -0.00002 -0.00003 -0.00006 1.31908 D217 -2.96235 0.00000 -0.00002 -0.00002 -0.00005 -2.96240 D218 1.40693 0.00000 -0.00002 -0.00002 -0.00005 1.40688 D219 -2.86830 0.00000 -0.00002 -0.00004 -0.00006 -2.86836 D220 -0.86660 0.00000 -0.00002 -0.00004 -0.00006 -0.86665 D221 -2.77926 0.00000 -0.00002 -0.00003 -0.00005 -2.77931 D222 -0.77131 0.00000 -0.00002 -0.00005 -0.00007 -0.77137 D223 1.23040 0.00000 -0.00002 -0.00004 -0.00006 1.23034 D224 -2.82800 0.00000 -0.00001 -0.00008 -0.00010 -2.82810 D225 -0.70673 0.00000 -0.00001 -0.00009 -0.00010 -0.70683 D226 1.38708 0.00000 -0.00001 -0.00009 -0.00010 1.38699 D227 -0.94721 0.00000 -0.00002 0.00006 0.00004 -0.94717 D228 1.11057 0.00000 -0.00001 0.00006 0.00005 1.11062 D229 -3.07624 0.00000 -0.00002 0.00005 0.00003 -3.07621 D230 -2.95809 0.00000 -0.00002 0.00006 0.00005 -2.95805 D231 -0.90032 0.00000 -0.00001 0.00007 0.00006 -0.90026 D232 1.19605 0.00000 -0.00002 0.00006 0.00004 1.19609 D233 1.28818 0.00000 -0.00001 0.00007 0.00005 1.28823 D234 -2.93723 0.00000 0.00000 0.00007 0.00007 -2.93717 D235 -0.84086 0.00000 -0.00002 0.00006 0.00005 -0.84081 D236 1.16582 0.00000 -0.00003 -0.00004 -0.00007 1.16574 D237 -1.05650 0.00000 -0.00004 -0.00004 -0.00009 -1.05658 D238 -3.10266 0.00000 -0.00004 -0.00003 -0.00007 -3.10273 D239 3.09046 0.00000 0.00002 -0.00004 -0.00002 3.09044 D240 -0.01963 0.00000 0.00001 0.00000 0.00001 -0.01962 D241 -1.06113 0.00000 0.00000 -0.00004 -0.00004 -1.06117 D242 1.04448 0.00000 0.00000 -0.00004 -0.00004 1.04444 D243 3.13401 0.00000 0.00000 -0.00004 -0.00004 3.13397 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002500 0.001800 NO RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-2.173421D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 27 14:52:07 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.882683 -0.446509 -0.243675 2 6 0 5.432624 0.586711 1.356523 3 6 0 5.620648 1.880528 0.564987 4 6 0 5.662964 1.589853 -0.940221 5 6 0 6.583228 0.435089 -1.205603 6 1 0 6.589430 2.307303 0.847091 7 1 0 4.645715 1.312941 -1.269094 8 1 0 6.942785 0.289253 -2.218236 9 1 0 5.508135 0.752626 2.434270 10 8 0 6.456441 -0.360432 1.059815 11 8 0 4.156948 0.078789 1.026175 12 8 0 4.646971 2.860665 0.876758 13 1 0 3.790416 2.411118 0.977052 14 8 0 6.114946 2.728195 -1.659584 15 1 0 5.551292 3.464481 -1.365432 16 6 0 7.576634 -1.758740 -0.469728 17 8 0 8.684817 -1.822575 -1.221928 18 8 0 7.115769 -2.784195 -0.004751 19 6 0 9.491138 -0.674414 -1.540744 20 1 0 9.385341 0.115385 -0.794929 21 1 0 10.520293 -1.037002 -1.561939 22 1 0 9.221264 -0.287814 -2.527196 23 6 0 2.426168 -0.584145 2.569209 24 6 0 1.451320 -0.840242 0.346846 25 6 0 1.986585 -2.271940 0.323315 26 6 0 3.419019 -2.285054 0.937945 27 6 0 3.697212 -1.025863 1.825002 28 1 0 2.211023 -1.315650 3.359836 29 1 0 2.071858 -2.635662 -0.702892 30 1 0 3.450858 -3.159466 1.606452 31 1 0 4.458253 -1.263104 2.573023 32 1 0 2.169595 -0.171358 -0.136018 33 8 0 1.271066 -0.481996 1.724900 34 8 0 0.246215 -0.605797 -0.336873 35 8 0 1.101088 -3.160272 0.994220 36 1 0 0.852045 -2.745095 1.836447 37 8 0 4.320810 -2.404375 -0.128489 38 1 0 5.226525 -2.600482 0.189624 39 6 0 2.670670 0.773781 3.251531 40 8 0 1.865842 1.769421 2.877328 41 8 0 3.570344 0.911396 4.049138 42 6 0 -1.972785 0.261396 0.153753 43 6 0 -3.573592 -0.819991 -1.258820 44 6 0 -3.136089 -2.098958 -0.507713 45 6 0 -1.610461 -2.178590 -0.487422 46 6 0 -1.015707 -0.947247 0.262428 47 1 0 -2.699908 0.167581 0.971839 48 1 0 -3.529983 -2.959866 -1.067098 49 1 0 -1.292168 -3.086027 0.037819 50 1 0 -0.881741 -1.177776 1.316927 51 1 0 -3.607395 -0.993397 -2.337456 52 8 0 -2.658157 0.258249 -1.097732 53 8 0 -4.848304 -0.490222 -0.764692 54 8 0 -3.584169 -2.116416 0.837547 55 1 0 -4.533869 -1.899395 0.831929 56 8 0 -1.193392 -2.216624 -1.841495 57 1 0 -0.341813 -1.747548 -1.873405 58 6 0 -1.281287 1.605832 0.353381 59 8 0 -1.718214 2.539395 -0.497755 60 8 0 -0.477087 1.824823 1.236838 61 6 0 -1.162873 3.860393 -0.326460 62 1 0 -1.654388 4.474815 -1.079696 63 1 0 -1.371308 4.231068 0.679538 64 1 0 -0.082816 3.838605 -0.488308 65 6 0 -7.197037 -0.047597 -1.114971 66 6 0 -6.735701 1.490329 0.689146 67 6 0 -5.613161 2.231228 -0.089427 68 6 0 -5.535765 1.750965 -1.546728 69 6 0 -5.750264 0.237023 -1.617443 70 1 0 -7.861508 -0.046626 -1.984520 71 1 0 -4.652389 2.038531 0.408697 72 1 0 -6.382178 2.207613 -2.072819 73 1 0 -5.630227 -0.121304 -2.646992 74 1 0 -6.323503 0.661063 1.268789 75 8 0 -7.694345 0.950803 -0.251636 76 8 0 -7.402331 2.324730 1.557118 77 1 0 -7.428035 3.202656 1.134098 78 8 0 -5.894817 3.627596 -0.062102 79 1 0 -5.367550 4.027662 -0.773459 80 8 0 -4.379462 2.239976 -2.199153 81 1 0 -3.595574 1.827685 -1.782365 82 6 0 -7.247910 -1.444455 -0.481437 83 8 0 -7.347868 -2.382171 -1.445009 84 8 0 -7.174359 -1.688804 0.701909 85 1 0 1.150277 1.437161 2.285530 86 6 0 -7.338507 -3.747133 -0.985632 87 1 0 -6.402317 -3.969147 -0.465906 88 1 0 -8.174543 -3.925007 -0.305146 89 1 0 -7.434092 -4.358187 -1.883057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1231344 0.0245156 0.0229070 Leave Link 202 at Thu Mar 27 14:52:07 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7851.1854761153 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 14:52:07 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= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 752 752 752 752 752 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 14:52:09 2014, MaxMem= 1048576000 cpu: 20.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 14:52:09 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" B after Tr= -0.000005 0.000004 0.000037 Rot= 1.000000 -0.000002 0.000000 -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 Thu Mar 27 14:52:11 2014, MaxMem= 1048576000 cpu: 14.7 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.96943800839 DIIS: error= 1.96D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96943800839 IErMin= 1 ErrMin= 1.96D-05 ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 3.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.402 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.41D-04 OVMax= 1.34D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 E= -2856.96943865082 Delta-E= -0.000000642427 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96943865082 IErMin= 2 ErrMin= 2.46D-06 ErrMax= 2.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-09 BMatP= 3.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-01 0.106D+01 Coeff: -0.621D-01 0.106D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=2.08D-05 DE=-6.42D-07 OVMax= 2.60D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.04D-07 CP: 1.00D+00 1.07D+00 E= -2856.96943865145 Delta-E= -0.000000000629 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96943865145 IErMin= 3 ErrMin= 2.30D-06 ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 7.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-01 0.646D+00 0.404D+00 Coeff: -0.504D-01 0.646D+00 0.404D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=1.60D-05 DE=-6.29D-10 OVMax= 2.11D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.20D-08 CP: 1.00D+00 1.09D+00 4.49D-01 E= -2856.96943866013 Delta-E= -0.000000008682 Rises=F Damp=F DIIS: error= 8.56D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96943866013 IErMin= 4 ErrMin= 8.56D-07 ErrMax= 8.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-10 BMatP= 7.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-01 0.201D+00 0.237D+00 0.579D+00 Coeff: -0.173D-01 0.201D+00 0.237D+00 0.579D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.87D-08 MaxDP=4.82D-06 DE=-8.68D-09 OVMax= 5.89D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 2.78D-08 CP: 1.00D+00 1.09D+00 5.15D-01 6.81D-01 E= -2856.96943866127 Delta-E= -0.000000001139 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96943866127 IErMin= 5 ErrMin= 2.80D-07 ErrMax= 2.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-10 BMatP= 9.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-02 0.637D-01 0.110D+00 0.364D+00 0.468D+00 Coeff: -0.591D-02 0.637D-01 0.110D+00 0.364D+00 0.468D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=1.58D-06 DE=-1.14D-09 OVMax= 1.79D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 7.38D-09 CP: 1.00D+00 1.09D+00 5.30D-01 7.59D-01 6.31D-01 E= -2856.96943866098 Delta-E= 0.000000000286 Rises=F Damp=F DIIS: error= 4.81D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -2856.96943866127 IErMin= 6 ErrMin= 4.81D-08 ErrMax= 4.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-12 BMatP= 1.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.651D-04-0.319D-02 0.135D-01 0.780D-01 0.199D+00 0.713D+00 Coeff: -0.651D-04-0.319D-02 0.135D-01 0.780D-01 0.199D+00 0.713D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.83D-09 MaxDP=4.38D-07 DE= 2.86D-10 OVMax= 7.56D-07 SCF Done: E(RB3LYP) = -2856.96943866 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0086 KE= 2.832505160013D+03 PE=-2.239399626592D+04 EE= 8.853336191135D+03 Leave Link 502 at Thu Mar 27 14:54:06 2014, MaxMem= 1048576000 cpu: 916.2 (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 Thu Mar 27 14:54:07 2014, MaxMem= 1048576000 cpu: 4.3 (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 Thu Mar 27 14:54:07 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 Thu Mar 27 14:55:14 2014, MaxMem= 1048576000 cpu: 536.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.95198636D-01 1.55817998D-01-1.77902132D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007285 0.000009994 -0.000011017 2 6 0.000008546 0.000013243 -0.000000706 3 6 0.000004368 0.000004287 -0.000001515 4 6 -0.000007209 -0.000007472 0.000010330 5 6 0.000003423 -0.000001062 0.000006848 6 1 0.000000766 0.000000736 -0.000000794 7 1 0.000002648 0.000001102 -0.000001576 8 1 -0.000001937 0.000001681 0.000000683 9 1 -0.000002428 0.000001578 -0.000000600 10 8 0.000006833 -0.000004351 0.000000524 11 8 -0.000011563 -0.000011229 -0.000000447 12 8 -0.000002629 -0.000000977 0.000002661 13 1 -0.000003497 0.000002326 -0.000001682 14 8 0.000003325 0.000005729 -0.000003857 15 1 -0.000000032 -0.000001394 -0.000001891 16 6 0.000001337 -0.000003130 0.000014713 17 8 -0.000000355 -0.000004206 -0.000000664 18 8 -0.000004566 0.000002997 -0.000000926 19 6 0.000005148 0.000003814 0.000004294 20 1 -0.000000764 -0.000001144 0.000000853 21 1 0.000002400 0.000002503 0.000001907 22 1 -0.000001568 -0.000002509 0.000001036 23 6 0.000000752 -0.000003162 0.000001755 24 6 0.000008522 -0.000007265 0.000020270 25 6 -0.000003679 0.000006058 -0.000001042 26 6 -0.000010542 -0.000003384 0.000009847 27 6 0.000000568 0.000013362 0.000005504 28 1 0.000000384 0.000001942 0.000001230 29 1 0.000000569 0.000000396 0.000001931 30 1 0.000001654 0.000002137 0.000000728 31 1 0.000000419 -0.000000048 -0.000000995 32 1 0.000000693 -0.000001295 -0.000002144 33 8 -0.000000208 0.000003753 -0.000015089 34 8 -0.000005643 0.000009662 -0.000003837 35 8 0.000001049 -0.000000039 0.000003825 36 1 -0.000000199 0.000000526 0.000001488 37 8 0.000007239 0.000000610 -0.000007383 38 1 0.000004519 0.000000265 0.000006450 39 6 -0.000000404 0.000003478 0.000002601 40 8 0.000000460 -0.000000012 -0.000000746 41 8 -0.000002327 0.000002151 -0.000002656 42 6 -0.000005426 -0.000001007 -0.000002773 43 6 -0.000002443 0.000000420 0.000002406 44 6 -0.000003001 0.000002196 0.000004609 45 6 0.000003913 0.000004701 -0.000002970 46 6 0.000002068 -0.000008185 0.000000158 47 1 0.000002190 0.000001698 0.000000317 48 1 0.000000183 -0.000002246 0.000002552 49 1 0.000000537 -0.000001644 0.000000551 50 1 -0.000000227 0.000001686 0.000000899 51 1 0.000000955 -0.000000933 -0.000000277 52 8 -0.000005394 0.000000956 0.000001758 53 8 0.000000913 -0.000000179 -0.000003806 54 8 0.000000529 -0.000001615 -0.000001578 55 1 0.000000172 -0.000000086 -0.000001186 56 8 0.000002080 -0.000006369 0.000004002 57 1 0.000001345 0.000000649 -0.000000656 58 6 -0.000002844 0.000004310 -0.000002541 59 8 0.000000088 -0.000001868 -0.000002783 60 8 -0.000000005 -0.000002078 0.000000309 61 6 0.000000212 -0.000000558 -0.000003383 62 1 -0.000000552 -0.000000635 -0.000002970 63 1 -0.000000850 0.000000058 -0.000002296 64 1 -0.000000532 -0.000000309 -0.000001655 65 6 -0.000004736 0.000001648 0.000001030 66 6 -0.000005535 -0.000000930 -0.000003728 67 6 0.000002817 0.000003169 -0.000004580 68 6 -0.000007364 -0.000009307 0.000002075 69 6 0.000006629 -0.000000109 -0.000002170 70 1 0.000000193 -0.000002667 -0.000002661 71 1 -0.000000609 -0.000001369 -0.000000981 72 1 0.000001043 -0.000002227 -0.000003646 73 1 0.000000338 -0.000003329 -0.000000098 74 1 -0.000000058 -0.000001129 -0.000000639 75 8 0.000005808 -0.000005510 -0.000002738 76 8 0.000001565 0.000000558 -0.000003173 77 1 -0.000001018 0.000000288 -0.000002842 78 8 -0.000002289 -0.000002740 0.000000421 79 1 0.000000526 -0.000001096 -0.000005063 80 8 0.000006893 0.000002119 -0.000002373 81 1 -0.000000691 -0.000002407 -0.000001729 82 6 0.000004224 -0.000002273 0.000000626 83 8 -0.000000332 -0.000000752 0.000000581 84 8 -0.000001545 0.000001005 0.000000150 85 1 -0.000001192 0.000001928 -0.000000718 86 6 0.000000781 -0.000001121 0.000000994 87 1 0.000000725 -0.000000734 0.000001092 88 1 0.000000396 -0.000001437 0.000000667 89 1 0.000000736 -0.000002188 0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020270 RMS 0.000004036 Leave Link 716 at Thu Mar 27 14:55:14 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 0.000016037 RMS 0.000002571 Search for a local minimum. Step number 47 out of a maximum of 509 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25715D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= -2.59D-08 DEPred=-2.17D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.31D-03 DXMaxT set to 6.51D-01 ITU= 0 0 0 0 0 1 1 0 1 1 0 1 -1 1 0 -1 1 -1 1 1 ITU= 1 1 1 1 0 1 0 0 0 -1 0 -1 1 1 0 1 0 0 1 0 ITU= 1 0 -1 1 0 1 0 Eigenvalues --- 0.00143 0.00226 0.00246 0.00344 0.00351 Eigenvalues --- 0.00494 0.00570 0.00597 0.00612 0.00706 Eigenvalues --- 0.00785 0.00862 0.00885 0.01006 0.01096 Eigenvalues --- 0.01133 0.01265 0.01303 0.01369 0.01432 Eigenvalues --- 0.01444 0.01474 0.01477 0.01549 0.01608 Eigenvalues --- 0.01670 0.01697 0.01723 0.01814 0.01840 Eigenvalues --- 0.02034 0.02148 0.02197 0.02308 0.02609 Eigenvalues --- 0.02739 0.03004 0.03090 0.03186 0.03258 Eigenvalues --- 0.03488 0.03544 0.03632 0.03840 0.03879 Eigenvalues --- 0.03975 0.04066 0.04174 0.04295 0.04470 Eigenvalues --- 0.04506 0.04567 0.04605 0.04666 0.04860 Eigenvalues --- 0.04943 0.04958 0.05040 0.05067 0.05125 Eigenvalues --- 0.05224 0.05278 0.05341 0.05348 0.05427 Eigenvalues --- 0.05541 0.05583 0.05636 0.05842 0.05909 Eigenvalues --- 0.05963 0.06149 0.06191 0.06410 0.06463 Eigenvalues --- 0.06524 0.06783 0.06846 0.06888 0.06943 Eigenvalues --- 0.06998 0.07072 0.07089 0.07172 0.07299 Eigenvalues --- 0.07568 0.07664 0.07684 0.07780 0.07969 Eigenvalues --- 0.08117 0.08783 0.09029 0.09533 0.09642 Eigenvalues --- 0.09765 0.09843 0.10236 0.10260 0.10307 Eigenvalues --- 0.10672 0.10697 0.10712 0.10807 0.11038 Eigenvalues --- 0.11614 0.12211 0.12522 0.12658 0.13152 Eigenvalues --- 0.14449 0.15494 0.15788 0.15891 0.15937 Eigenvalues --- 0.15959 0.15977 0.15995 0.16000 0.16001 Eigenvalues --- 0.16011 0.16018 0.16023 0.16042 0.16068 Eigenvalues --- 0.16099 0.16146 0.16186 0.16244 0.16509 Eigenvalues --- 0.16677 0.16758 0.17111 0.17386 0.17702 Eigenvalues --- 0.17857 0.18383 0.18516 0.18954 0.19203 Eigenvalues --- 0.19536 0.20009 0.20130 0.20293 0.20632 Eigenvalues --- 0.20966 0.21389 0.21736 0.22077 0.22665 Eigenvalues --- 0.22847 0.23563 0.24038 0.24205 0.24581 Eigenvalues --- 0.24833 0.24901 0.25012 0.25037 0.25082 Eigenvalues --- 0.25314 0.25555 0.25757 0.26217 0.27050 Eigenvalues --- 0.27129 0.27230 0.27502 0.27922 0.27971 Eigenvalues --- 0.28133 0.28287 0.28315 0.28506 0.28774 Eigenvalues --- 0.29157 0.30023 0.30336 0.30422 0.30463 Eigenvalues --- 0.30496 0.30593 0.30609 0.30637 0.30666 Eigenvalues --- 0.30744 0.30756 0.30836 0.30880 0.30952 Eigenvalues --- 0.31005 0.31037 0.31135 0.31207 0.31269 Eigenvalues --- 0.31347 0.31608 0.31695 0.31768 0.31820 Eigenvalues --- 0.31873 0.31909 0.31924 0.31930 0.31956 Eigenvalues --- 0.32245 0.32501 0.33074 0.33541 0.33987 Eigenvalues --- 0.36379 0.37299 0.37687 0.38297 0.38691 Eigenvalues --- 0.39225 0.39701 0.40114 0.40278 0.40824 Eigenvalues --- 0.40991 0.41076 0.41299 0.41475 0.42076 Eigenvalues --- 0.42654 0.42847 0.43014 0.43240 0.43466 Eigenvalues --- 0.43753 0.43939 0.44044 0.44264 0.44404 Eigenvalues --- 0.44723 0.46725 0.47380 0.49404 0.51540 Eigenvalues --- 0.51916 0.52121 0.53115 0.53185 0.53519 Eigenvalues --- 0.53681 0.53819 0.53895 0.54073 0.54104 Eigenvalues --- 0.54115 0.54350 0.54642 0.56246 0.65583 Eigenvalues --- 0.74736 0.85630 0.88723 0.90064 0.90337 Eigenvalues --- 0.93187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-5.34966597D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.38D-07 SmlDif= 1.00D-05 RMS Error= 0.5990242585D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.14849 -0.02575 -0.14722 -0.03495 0.05943 Iteration 1 RMS(Cart)= 0.00022480 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.33D-03 DCOld= 1.00D+10 DXMaxT= 6.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52983 0.00000 0.00000 -0.00001 -0.00001 2.52982 R2 2.59669 0.00000 0.00002 0.00000 0.00001 2.59670 R3 2.83750 0.00000 0.00000 0.00001 0.00000 2.83750 R4 2.88816 0.00000 0.00000 0.00000 0.00000 2.88816 R5 2.06557 0.00000 0.00000 -0.00001 0.00000 2.06557 R6 2.69464 0.00000 -0.00002 -0.00001 -0.00003 2.69462 R7 2.66877 0.00001 0.00001 0.00003 0.00004 2.66881 R8 2.89809 0.00000 0.00000 -0.00001 0.00000 2.89809 R9 2.07031 0.00000 0.00000 0.00000 0.00000 2.07032 R10 2.67642 0.00000 0.00000 0.00001 0.00001 2.67643 R11 2.83509 0.00000 0.00000 0.00000 0.00000 2.83509 R12 2.08696 0.00000 0.00000 0.00000 0.00000 2.08695 R13 2.68420 0.00001 0.00001 0.00001 0.00002 2.68422 R14 2.04926 0.00000 0.00000 0.00000 0.00000 2.04927 R15 2.71867 0.00000 0.00000 -0.00001 -0.00001 2.71866 R16 1.83784 0.00000 0.00000 0.00000 0.00000 1.83784 R17 1.83833 0.00000 0.00000 0.00000 0.00000 1.83833 R18 2.53389 0.00000 0.00001 0.00000 0.00001 2.53390 R19 2.29907 0.00000 0.00000 0.00000 -0.00001 2.29907 R20 2.71889 0.00000 -0.00001 0.00000 -0.00001 2.71888 R21 2.06250 0.00000 0.00001 -0.00001 0.00000 2.06250 R22 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R23 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R24 2.90582 0.00000 0.00001 -0.00002 -0.00001 2.90582 R25 2.07567 0.00000 0.00000 0.00000 0.00001 2.07568 R26 2.71066 0.00000 -0.00001 0.00000 -0.00001 2.71065 R27 2.90877 0.00000 0.00000 0.00000 0.00000 2.90877 R28 2.88876 0.00000 -0.00001 -0.00001 -0.00002 2.88874 R29 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R30 2.71218 -0.00001 0.00000 -0.00002 -0.00002 2.71216 R31 2.65553 0.00001 0.00001 0.00001 0.00002 2.65555 R32 2.94568 0.00000 0.00000 0.00000 0.00000 2.94568 R33 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R34 2.68803 0.00000 0.00000 0.00000 0.00001 2.68804 R35 2.95778 0.00000 -0.00001 0.00002 0.00001 2.95779 R36 2.08086 0.00000 0.00000 -0.00001 -0.00001 2.08085 R37 2.64882 0.00001 0.00001 0.00002 0.00002 2.64884 R38 2.06578 0.00000 0.00000 0.00000 0.00000 2.06577 R39 2.71766 0.00000 0.00001 0.00001 0.00001 2.71767 R40 1.83580 0.00000 0.00000 0.00000 0.00000 1.83580 R41 1.85152 0.00001 0.00000 0.00001 0.00001 1.85153 R42 2.52055 0.00000 0.00001 0.00000 0.00001 2.52056 R43 2.28690 0.00000 0.00000 0.00000 0.00000 2.28690 R44 1.86371 0.00000 -0.00001 0.00000 -0.00001 1.86370 R45 2.92061 0.00000 0.00000 0.00001 0.00000 2.92061 R46 2.07593 0.00000 0.00000 0.00000 0.00000 2.07592 R47 2.69639 0.00000 0.00001 -0.00001 0.00000 2.69640 R48 2.88177 0.00000 -0.00001 0.00000 -0.00001 2.88176 R49 2.92226 0.00000 0.00000 0.00001 0.00000 2.92226 R50 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R51 2.69017 0.00000 0.00000 0.00000 0.00000 2.69017 R52 2.65760 -0.00001 0.00000 -0.00001 -0.00001 2.65760 R53 2.88720 0.00000 0.00001 0.00001 0.00001 2.88721 R54 2.07803 0.00000 0.00000 0.00000 0.00000 2.07804 R55 2.67968 0.00000 -0.00001 -0.00001 -0.00002 2.67967 R56 2.94713 0.00000 0.00000 0.00000 0.00000 2.94713 R57 2.07063 0.00000 0.00000 0.00000 0.00000 2.07064 R58 2.67842 0.00000 0.00000 0.00000 0.00000 2.67842 R59 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R60 2.71858 -0.00001 -0.00001 -0.00001 -0.00001 2.71857 R61 1.84097 0.00000 0.00000 0.00000 0.00000 1.84097 R62 1.83823 0.00000 0.00000 0.00000 0.00000 1.83823 R63 2.52608 0.00000 0.00000 0.00000 0.00000 2.52607 R64 2.29521 0.00000 0.00000 0.00000 0.00000 2.29522 R65 2.72722 0.00000 0.00000 0.00000 0.00000 2.72722 R66 2.05838 0.00000 0.00000 0.00000 0.00000 2.05839 R67 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R68 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R69 2.94375 0.00000 0.00000 0.00000 0.00001 2.94376 R70 2.06805 0.00000 0.00000 0.00000 0.00000 2.06806 R71 2.66543 0.00000 0.00000 -0.00001 0.00000 2.66542 R72 2.90008 0.00000 -0.00001 0.00000 -0.00001 2.90007 R73 2.93681 0.00000 0.00000 0.00000 0.00000 2.93680 R74 2.06454 0.00000 0.00000 0.00000 0.00000 2.06455 R75 2.73531 0.00000 0.00001 0.00000 0.00001 2.73532 R76 2.60069 0.00000 0.00000 0.00000 0.00000 2.60068 R77 2.90328 0.00000 -0.00001 0.00000 -0.00001 2.90327 R78 2.07727 0.00000 0.00000 0.00000 0.00000 2.07728 R79 2.69239 0.00000 0.00000 0.00000 0.00000 2.69239 R80 2.89260 0.00000 0.00001 0.00000 0.00000 2.89260 R81 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 R82 2.67370 0.00001 0.00000 0.00001 0.00001 2.67371 R83 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 R84 1.84223 0.00000 0.00000 0.00000 0.00000 1.84223 R85 1.83614 0.00000 0.00000 0.00000 0.00000 1.83614 R86 1.84979 0.00000 0.00000 0.00000 0.00000 1.84978 R87 2.54782 0.00000 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-2.64841 0.00000 -0.00003 0.00005 0.00002 -2.64839 D146 1.54359 0.00000 -0.00004 0.00008 0.00004 1.54363 D147 -2.66620 0.00000 -0.00002 0.00000 -0.00001 -2.66622 D148 -0.56173 0.00000 -0.00002 0.00002 -0.00001 -0.56174 D149 1.46347 0.00000 -0.00002 -0.00001 -0.00002 1.46345 D150 1.06796 0.00000 -0.00002 0.00002 0.00000 1.06796 D151 -3.13530 0.00000 -0.00002 0.00001 -0.00001 -3.13531 D152 -1.04720 0.00000 -0.00003 0.00000 -0.00003 -1.04723 D153 3.11171 0.00000 -0.00003 0.00003 -0.00001 3.11170 D154 -1.09155 0.00000 -0.00003 0.00001 -0.00001 -1.09156 D155 0.99655 0.00000 -0.00004 0.00000 -0.00004 0.99652 D156 -1.06856 0.00000 -0.00003 0.00002 -0.00002 -1.06858 D157 1.01136 0.00000 -0.00003 0.00000 -0.00002 1.01134 D158 3.09946 0.00000 -0.00004 -0.00001 -0.00005 3.09942 D159 0.85711 0.00000 -0.00004 -0.00005 -0.00010 0.85701 D160 2.96053 0.00000 -0.00003 -0.00006 -0.00009 2.96044 D161 -1.24418 0.00000 -0.00004 -0.00007 -0.00011 -1.24429 D162 -2.56967 0.00000 0.00001 0.00001 0.00003 -2.56964 D163 -0.48009 0.00000 0.00001 0.00002 0.00003 -0.48007 D164 1.60176 0.00000 0.00001 0.00001 0.00002 1.60178 D165 1.61630 0.00000 0.00002 0.00003 0.00005 1.61636 D166 -2.57731 0.00000 0.00001 0.00004 0.00005 -2.57726 D167 -0.49545 0.00000 0.00002 0.00003 0.00004 -0.49540 D168 -0.50954 0.00000 0.00003 0.00003 0.00006 -0.50949 D169 1.58003 0.00000 0.00002 0.00003 0.00005 1.58008 D170 -2.62130 0.00000 0.00002 0.00002 0.00005 -2.62125 D171 2.56041 0.00000 -0.00006 -0.00015 -0.00021 2.56020 D172 0.46058 0.00000 -0.00008 -0.00015 -0.00023 0.46035 D173 -1.64206 0.00000 -0.00008 -0.00016 -0.00024 -1.64230 D174 2.73410 0.00000 0.00001 0.00009 0.00010 2.73420 D175 -1.49301 0.00000 0.00002 0.00009 0.00011 -1.49290 D176 0.65307 0.00000 0.00001 0.00010 0.00011 0.65318 D177 3.08649 0.00000 0.00001 0.00002 0.00004 3.08652 D178 0.01269 0.00000 0.00000 0.00001 0.00001 0.01269 D179 -3.11395 0.00000 -0.00002 -0.00011 -0.00013 -3.11408 D180 -1.02352 0.00000 -0.00002 -0.00011 -0.00013 -1.02365 D181 1.08548 0.00000 -0.00002 -0.00011 -0.00013 1.08534 D182 -2.56293 0.00000 0.00003 0.00008 0.00011 -2.56283 D183 1.60372 0.00000 0.00001 0.00007 0.00009 1.60381 D184 -0.49699 0.00000 0.00003 0.00007 0.00009 -0.49690 D185 1.68272 0.00000 0.00003 0.00007 0.00011 1.68283 D186 -0.43381 0.00000 0.00002 0.00007 0.00008 -0.43372 D187 -2.53452 0.00000 0.00003 0.00006 0.00009 -2.53443 D188 -0.51781 0.00000 0.00004 0.00009 0.00013 -0.51769 D189 -2.63434 0.00000 0.00002 0.00008 0.00010 -2.63424 D190 1.54813 0.00000 0.00004 0.00007 0.00011 1.54824 D191 -0.68471 0.00000 0.00000 -0.00005 -0.00006 -0.68477 D192 -2.74412 0.00000 0.00000 -0.00006 -0.00006 -2.74417 D193 1.48726 0.00000 -0.00001 -0.00006 -0.00007 1.48720 D194 -1.40435 0.00000 -0.00002 -0.00003 -0.00005 -1.40440 D195 1.70510 0.00000 -0.00001 0.00003 0.00002 1.70512 D196 0.63995 0.00000 -0.00002 -0.00002 -0.00004 0.63991 D197 -2.53379 0.00000 -0.00001 0.00003 0.00002 -2.53377 D198 2.66860 0.00000 -0.00002 -0.00002 -0.00004 2.66856 D199 -0.50513 0.00000 -0.00001 0.00003 0.00002 -0.50511 D200 1.70691 0.00000 0.00002 0.00006 0.00008 1.70698 D201 -0.39526 0.00000 0.00002 0.00005 0.00007 -0.39519 D202 -2.47352 0.00000 0.00002 0.00006 0.00008 -2.47344 D203 -0.37187 0.00000 0.00003 0.00006 0.00008 -0.37178 D204 -2.47403 0.00000 0.00003 0.00005 0.00008 -2.47396 D205 1.73089 0.00000 0.00003 0.00006 0.00008 1.73098 D206 -2.46956 0.00000 0.00003 0.00005 0.00008 -2.46947 D207 1.71146 0.00000 0.00003 0.00005 0.00008 1.71154 D208 -0.36680 0.00000 0.00003 0.00006 0.00009 -0.36671 D209 1.12814 0.00000 -0.00002 -0.00001 -0.00003 1.12811 D210 -0.97892 0.00000 -0.00002 -0.00001 -0.00003 -0.97895 D211 -3.01748 0.00000 -0.00001 -0.00002 -0.00003 -3.01752 D212 0.59533 0.00000 -0.00005 0.00000 -0.00005 0.59528 D213 2.73051 0.00000 -0.00004 -0.00001 -0.00005 2.73047 D214 -1.51178 0.00000 -0.00005 0.00000 -0.00005 -1.51183 D215 -0.68886 0.00000 -0.00002 -0.00004 -0.00006 -0.68892 D216 1.31908 0.00000 -0.00001 -0.00004 -0.00005 1.31902 D217 -2.96240 0.00000 -0.00001 -0.00006 -0.00007 -2.96247 D218 1.40688 0.00000 -0.00002 -0.00004 -0.00006 1.40682 D219 -2.86836 0.00000 -0.00001 -0.00004 -0.00006 -2.86842 D220 -0.86665 0.00000 -0.00001 -0.00006 -0.00007 -0.86672 D221 -2.77931 0.00000 -0.00002 -0.00003 -0.00005 -2.77937 D222 -0.77137 0.00000 -0.00001 -0.00003 -0.00005 -0.77142 D223 1.23034 0.00000 -0.00002 -0.00005 -0.00006 1.23027 D224 -2.82810 0.00000 -0.00001 0.00000 -0.00001 -2.82811 D225 -0.70683 0.00000 -0.00001 0.00000 -0.00001 -0.70684 D226 1.38699 0.00000 -0.00002 0.00001 0.00000 1.38699 D227 -0.94717 0.00000 -0.00001 -0.00002 -0.00003 -0.94720 D228 1.11062 0.00000 0.00000 -0.00002 -0.00003 1.11059 D229 -3.07621 0.00000 -0.00001 -0.00002 -0.00003 -3.07624 D230 -2.95805 0.00000 -0.00002 -0.00003 -0.00004 -2.95809 D231 -0.90026 0.00000 -0.00001 -0.00003 -0.00004 -0.90030 D232 1.19609 0.00000 -0.00002 -0.00002 -0.00004 1.19605 D233 1.28823 0.00000 -0.00002 -0.00002 -0.00003 1.28820 D234 -2.93717 0.00000 -0.00001 -0.00002 -0.00003 -2.93719 D235 -0.84081 0.00000 -0.00002 -0.00002 -0.00003 -0.84084 D236 1.16574 0.00000 -0.00001 0.00000 -0.00001 1.16573 D237 -1.05658 0.00000 -0.00001 -0.00001 -0.00003 -1.05661 D238 -3.10273 0.00000 -0.00001 0.00000 -0.00002 -3.10274 D239 3.09044 0.00000 0.00001 0.00002 0.00003 3.09047 D240 -0.01962 0.00000 0.00000 -0.00003 -0.00003 -0.01965 D241 -1.06117 0.00000 0.00000 -0.00001 -0.00002 -1.06119 D242 1.04444 0.00000 0.00000 -0.00001 -0.00001 1.04443 D243 3.13397 0.00000 0.00000 -0.00001 -0.00001 3.13396 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001335 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-8.934737D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3741 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5015 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5283 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0931 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4259 -DE/DX = 0.0 ! ! R7 R(2,11) 1.4123 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5336 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0956 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4163 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5003 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1044 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4204 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0844 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4387 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9725 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9728 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3409 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2166 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4388 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0914 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0914 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0933 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5377 -DE/DX = 0.0 ! ! R25 R(23,28) 1.0984 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4344 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5393 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5287 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0938 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4352 -DE/DX = 0.0 ! ! R31 R(24,34) 1.4052 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5588 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0921 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4224 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5652 -DE/DX = 0.0 ! ! R36 R(26,30) 1.1011 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4017 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0932 -DE/DX = 0.0 ! ! R39 R(34,46) 1.4381 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9715 -DE/DX = 0.0 ! ! R41 R(37,38) 0.9798 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3338 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2102 -DE/DX = 0.0 ! ! R44 R(40,85) 0.9862 -DE/DX = 0.0 ! ! R45 R(42,46) 1.5455 -DE/DX = 0.0 ! ! R46 R(42,47) 1.0985 -DE/DX = 0.0 ! ! R47 R(42,52) 1.4269 -DE/DX = 0.0 ! ! R48 R(42,58) 1.525 -DE/DX = 0.0 ! ! R49 R(43,44) 1.5464 -DE/DX = 0.0 ! ! R50 R(43,51) 1.093 -DE/DX = 0.0 ! ! R51 R(43,52) 1.4236 -DE/DX = 0.0 ! ! R52 R(43,53) 1.4063 -DE/DX = 0.0 ! ! R53 R(44,45) 1.5278 -DE/DX = 0.0 ! ! R54 R(44,48) 1.0996 -DE/DX = 0.0 ! ! R55 R(44,54) 1.418 -DE/DX = 0.0 ! ! R56 R(45,46) 1.5596 -DE/DX = 0.0 ! ! R57 R(45,49) 1.0957 -DE/DX = 0.0 ! ! R58 R(45,56) 1.4174 -DE/DX = 0.0 ! ! R59 R(46,50) 1.0877 -DE/DX = 0.0 ! ! R60 R(53,69) 1.4386 -DE/DX = 0.0 ! ! R61 R(54,55) 0.9742 -DE/DX = 0.0 ! ! R62 R(56,57) 0.9727 -DE/DX = 0.0 ! ! R63 R(58,59) 1.3367 -DE/DX = 0.0 ! ! R64 R(58,60) 1.2146 -DE/DX = 0.0 ! ! R65 R(59,61) 1.4432 -DE/DX = 0.0 ! ! R66 R(61,62) 1.0893 -DE/DX = 0.0 ! ! R67 R(61,63) 1.0922 -DE/DX = 0.0 ! ! R68 R(61,64) 1.0923 -DE/DX = 0.0 ! ! R69 R(65,69) 1.5578 -DE/DX = 0.0 ! ! R70 R(65,70) 1.0944 -DE/DX = 0.0 ! ! R71 R(65,75) 1.4105 -DE/DX = 0.0 ! ! R72 R(65,82) 1.5347 -DE/DX = 0.0 ! ! R73 R(66,67) 1.5541 -DE/DX = 0.0 ! ! R74 R(66,74) 1.0925 -DE/DX = 0.0 ! ! R75 R(66,75) 1.4475 -DE/DX = 0.0 ! ! R76 R(66,76) 1.3762 -DE/DX = 0.0 ! ! R77 R(67,68) 1.5363 -DE/DX = 0.0 ! ! R78 R(67,71) 1.0992 -DE/DX = 0.0 ! ! R79 R(67,78) 1.4248 -DE/DX = 0.0 ! ! R80 R(68,69) 1.5307 -DE/DX = 0.0 ! ! R81 R(68,72) 1.0962 -DE/DX = 0.0 ! ! R82 R(68,80) 1.4149 -DE/DX = 0.0 ! ! R83 R(69,73) 1.0967 -DE/DX = 0.0 ! ! R84 R(76,77) 0.9749 -DE/DX = 0.0 ! ! R85 R(78,79) 0.9716 -DE/DX = 0.0 ! ! R86 R(80,81) 0.9789 -DE/DX = 0.0 ! ! R87 R(82,83) 1.3482 -DE/DX = 0.0 ! ! R88 R(82,84) 1.2105 -DE/DX = 0.0 ! ! R89 R(83,86) 1.4402 -DE/DX = 0.0 ! ! R90 R(86,87) 1.0936 -DE/DX = 0.0 ! ! R91 R(86,88) 1.0925 -DE/DX = 0.0 ! ! R92 R(86,89) 1.0899 -DE/DX = 0.0 ! ! A1 A(5,1,10) 124.818 -DE/DX = 0.0 ! ! A2 A(5,1,16) 124.8 -DE/DX = 0.0 ! ! A3 A(10,1,16) 109.9326 -DE/DX = 0.0 ! ! A4 A(3,2,9) 111.9411 -DE/DX = 0.0 ! ! A5 A(3,2,10) 111.4814 -DE/DX = 0.0 ! ! A6 A(3,2,11) 107.1242 -DE/DX = 0.0 ! ! A7 A(9,2,10) 104.8557 -DE/DX = 0.0 ! ! A8 A(9,2,11) 110.3426 -DE/DX = 0.0 ! ! A9 A(10,2,11) 111.1612 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.5642 -DE/DX = 0.0 ! ! A11 A(2,3,6) 107.7702 -DE/DX = 0.0 ! ! A12 A(2,3,12) 112.7841 -DE/DX = 0.0 ! ! A13 A(4,3,6) 107.5876 -DE/DX = 0.0 ! ! A14 A(4,3,12) 111.4809 -DE/DX = 0.0 ! ! A15 A(6,3,12) 106.3591 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.6594 -DE/DX = 0.0 ! ! A17 A(3,4,7) 108.3239 -DE/DX = 0.0 ! ! A18 A(3,4,14) 110.729 -DE/DX = 0.0 ! ! A19 A(5,4,7) 108.6229 -DE/DX = 0.0 ! ! A20 A(5,4,14) 109.3952 -DE/DX = 0.0 ! ! A21 A(7,4,14) 110.074 -DE/DX = 0.0 ! ! A22 A(1,5,4) 121.1303 -DE/DX = 0.0 ! ! A23 A(1,5,8) 120.5468 -DE/DX = 0.0 ! ! A24 A(4,5,8) 118.169 -DE/DX = 0.0 ! ! A25 A(1,10,2) 117.4976 -DE/DX = 0.0 ! ! A26 A(2,11,27) 115.7806 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.9569 -DE/DX = 0.0 ! ! A28 A(4,14,15) 105.6083 -DE/DX = 0.0 ! ! A29 A(1,16,17) 120.5317 -DE/DX = 0.0 ! ! A30 A(1,16,18) 120.2651 -DE/DX = 0.0 ! ! A31 A(17,16,18) 119.1661 -DE/DX = 0.0 ! ! A32 A(16,17,19) 123.3315 -DE/DX = 0.0 ! ! A33 A(17,19,20) 111.8223 -DE/DX = 0.0 ! ! A34 A(17,19,21) 105.5247 -DE/DX = 0.0 ! ! A35 A(17,19,22) 110.1067 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.1877 -DE/DX = 0.0 ! ! A37 A(20,19,22) 109.678 -DE/DX = 0.0 ! ! A38 A(21,19,22) 109.434 -DE/DX = 0.0 ! ! A39 A(27,23,28) 108.6002 -DE/DX = 0.0 ! ! A40 A(27,23,33) 113.6544 -DE/DX = 0.0 ! ! A41 A(27,23,39) 109.6733 -DE/DX = 0.0 ! ! A42 A(28,23,33) 108.2627 -DE/DX = 0.0 ! ! A43 A(28,23,39) 107.4312 -DE/DX = 0.0 ! ! A44 A(33,23,39) 109.0267 -DE/DX = 0.0 ! ! A45 A(25,24,32) 109.6326 -DE/DX = 0.0 ! ! A46 A(25,24,33) 107.0096 -DE/DX = 0.0 ! ! A47 A(25,24,34) 116.6824 -DE/DX = 0.0 ! ! A48 A(32,24,33) 110.7132 -DE/DX = 0.0 ! ! A49 A(32,24,34) 104.2604 -DE/DX = 0.0 ! ! A50 A(33,24,34) 108.531 -DE/DX = 0.0 ! ! A51 A(24,25,26) 108.8795 -DE/DX = 0.0 ! ! A52 A(24,25,29) 110.7156 -DE/DX = 0.0 ! ! A53 A(24,25,35) 111.0793 -DE/DX = 0.0 ! ! A54 A(26,25,29) 107.215 -DE/DX = 0.0 ! ! A55 A(26,25,35) 112.3851 -DE/DX = 0.0 ! ! A56 A(29,25,35) 106.488 -DE/DX = 0.0 ! ! A57 A(25,26,27) 112.3355 -DE/DX = 0.0 ! ! A58 A(25,26,30) 105.8209 -DE/DX = 0.0 ! ! A59 A(25,26,37) 106.9738 -DE/DX = 0.0 ! ! A60 A(27,26,30) 106.8363 -DE/DX = 0.0 ! ! A61 A(27,26,37) 112.6637 -DE/DX = 0.0 ! ! A62 A(30,26,37) 112.0673 -DE/DX = 0.0 ! ! A63 A(11,27,23) 108.1983 -DE/DX = 0.0 ! ! A64 A(11,27,26) 111.0898 -DE/DX = 0.0 ! ! A65 A(11,27,31) 108.9119 -DE/DX = 0.0 ! ! A66 A(23,27,26) 111.0064 -DE/DX = 0.0 ! ! A67 A(23,27,31) 107.8562 -DE/DX = 0.0 ! ! A68 A(26,27,31) 109.6911 -DE/DX = 0.0 ! ! A69 A(23,33,24) 116.5033 -DE/DX = 0.0 ! ! A70 A(24,34,46) 120.673 -DE/DX = 0.0 ! ! A71 A(25,35,36) 107.5537 -DE/DX = 0.0 ! ! A72 A(26,37,38) 111.3917 -DE/DX = 0.0 ! ! A73 A(23,39,40) 115.9963 -DE/DX = 0.0 ! ! A74 A(23,39,41) 120.7016 -DE/DX = 0.0 ! ! A75 A(40,39,41) 123.2714 -DE/DX = 0.0 ! ! A76 A(39,40,85) 110.773 -DE/DX = 0.0 ! ! A77 A(46,42,47) 106.9023 -DE/DX = 0.0 ! ! A78 A(46,42,52) 110.9405 -DE/DX = 0.0 ! ! A79 A(46,42,58) 113.5433 -DE/DX = 0.0 ! ! A80 A(47,42,52) 109.5756 -DE/DX = 0.0 ! ! A81 A(47,42,58) 106.1375 -DE/DX = 0.0 ! ! A82 A(52,42,58) 109.5462 -DE/DX = 0.0 ! ! A83 A(44,43,51) 110.9078 -DE/DX = 0.0 ! ! A84 A(44,43,52) 112.9258 -DE/DX = 0.0 ! ! A85 A(44,43,53) 106.2431 -DE/DX = 0.0 ! ! A86 A(51,43,52) 104.5794 -DE/DX = 0.0 ! ! A87 A(51,43,53) 110.849 -DE/DX = 0.0 ! ! A88 A(52,43,53) 111.4384 -DE/DX = 0.0 ! ! A89 A(43,44,45) 109.3943 -DE/DX = 0.0 ! ! A90 A(43,44,48) 107.4024 -DE/DX = 0.0 ! ! A91 A(43,44,54) 112.4313 -DE/DX = 0.0 ! ! A92 A(45,44,48) 108.8827 -DE/DX = 0.0 ! ! A93 A(45,44,54) 107.5952 -DE/DX = 0.0 ! ! A94 A(48,44,54) 111.0857 -DE/DX = 0.0 ! ! A95 A(44,45,46) 110.2455 -DE/DX = 0.0 ! ! A96 A(44,45,49) 109.8522 -DE/DX = 0.0 ! ! A97 A(44,45,56) 106.412 -DE/DX = 0.0 ! ! A98 A(46,45,49) 108.2167 -DE/DX = 0.0 ! ! A99 A(46,45,56) 111.6114 -DE/DX = 0.0 ! ! A100 A(49,45,56) 110.5025 -DE/DX = 0.0 ! ! A101 A(34,46,42) 109.1723 -DE/DX = 0.0 ! ! A102 A(34,46,45) 108.7677 -DE/DX = 0.0 ! ! A103 A(34,46,50) 110.2585 -DE/DX = 0.0 ! ! A104 A(42,46,45) 110.3333 -DE/DX = 0.0 ! ! A105 A(42,46,50) 108.0706 -DE/DX = 0.0 ! ! A106 A(45,46,50) 110.2289 -DE/DX = 0.0 ! ! A107 A(42,52,43) 114.1921 -DE/DX = 0.0 ! ! A108 A(43,53,69) 118.5908 -DE/DX = 0.0 ! ! A109 A(44,54,55) 107.4474 -DE/DX = 0.0 ! ! A110 A(45,56,57) 106.0218 -DE/DX = 0.0 ! ! A111 A(42,58,59) 112.5906 -DE/DX = 0.0 ! ! A112 A(42,58,60) 123.6706 -DE/DX = 0.0 ! ! A113 A(59,58,60) 123.6172 -DE/DX = 0.0 ! ! A114 A(58,59,61) 115.9705 -DE/DX = 0.0 ! ! A115 A(59,61,62) 105.1059 -DE/DX = 0.0 ! ! A116 A(59,61,63) 110.276 -DE/DX = 0.0 ! ! A117 A(59,61,64) 110.1595 -DE/DX = 0.0 ! ! A118 A(62,61,63) 111.0627 -DE/DX = 0.0 ! ! A119 A(62,61,64) 110.7911 -DE/DX = 0.0 ! ! A120 A(63,61,64) 109.3867 -DE/DX = 0.0 ! ! A121 A(69,65,70) 107.9059 -DE/DX = 0.0 ! ! A122 A(69,65,75) 113.301 -DE/DX = 0.0 ! ! A123 A(69,65,82) 109.284 -DE/DX = 0.0 ! ! A124 A(70,65,75) 105.7617 -DE/DX = 0.0 ! ! A125 A(70,65,82) 107.9804 -DE/DX = 0.0 ! ! A126 A(75,65,82) 112.3286 -DE/DX = 0.0 ! ! A127 A(67,66,74) 110.8023 -DE/DX = 0.0 ! ! A128 A(67,66,75) 109.2971 -DE/DX = 0.0 ! ! A129 A(67,66,76) 112.1356 -DE/DX = 0.0 ! ! A130 A(74,66,75) 108.1673 -DE/DX = 0.0 ! ! A131 A(74,66,76) 107.9596 -DE/DX = 0.0 ! ! A132 A(75,66,76) 108.3669 -DE/DX = 0.0 ! ! A133 A(66,67,68) 111.2578 -DE/DX = 0.0 ! ! A134 A(66,67,71) 108.707 -DE/DX = 0.0 ! ! A135 A(66,67,78) 108.3513 -DE/DX = 0.0 ! ! A136 A(68,67,71) 109.3298 -DE/DX = 0.0 ! ! A137 A(68,67,78) 109.5435 -DE/DX = 0.0 ! ! A138 A(71,67,78) 109.6273 -DE/DX = 0.0 ! ! A139 A(67,68,69) 110.2392 -DE/DX = 0.0 ! ! A140 A(67,68,72) 106.6248 -DE/DX = 0.0 ! ! A141 A(67,68,80) 111.7481 -DE/DX = 0.0 ! ! A142 A(69,68,72) 106.3578 -DE/DX = 0.0 ! ! A143 A(69,68,80) 115.7893 -DE/DX = 0.0 ! ! A144 A(72,68,80) 105.4111 -DE/DX = 0.0 ! ! A145 A(53,69,65) 107.3813 -DE/DX = 0.0 ! ! A146 A(53,69,68) 112.6278 -DE/DX = 0.0 ! ! A147 A(53,69,73) 108.8245 -DE/DX = 0.0 ! ! A148 A(65,69,68) 107.2148 -DE/DX = 0.0 ! ! A149 A(65,69,73) 110.1673 -DE/DX = 0.0 ! ! A150 A(68,69,73) 110.5597 -DE/DX = 0.0 ! ! A151 A(65,75,66) 115.3504 -DE/DX = 0.0 ! ! A152 A(66,76,77) 106.5652 -DE/DX = 0.0 ! ! A153 A(67,78,79) 106.3928 -DE/DX = 0.0 ! ! A154 A(68,80,81) 108.2132 -DE/DX = 0.0 ! ! A155 A(65,82,83) 109.9061 -DE/DX = 0.0 ! ! A156 A(65,82,84) 125.8209 -DE/DX = 0.0 ! ! A157 A(83,82,84) 124.2456 -DE/DX = 0.0 ! ! A158 A(82,83,86) 115.5135 -DE/DX = 0.0 ! ! A159 A(83,86,87) 110.4609 -DE/DX = 0.0 ! ! A160 A(83,86,88) 110.3644 -DE/DX = 0.0 ! ! A161 A(83,86,89) 105.5542 -DE/DX = 0.0 ! ! A162 A(87,86,88) 109.0283 -DE/DX = 0.0 ! ! A163 A(87,86,89) 110.6457 -DE/DX = 0.0 ! ! A164 A(88,86,89) 110.7603 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) -3.4473 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) -178.8551 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 168.077 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -7.3307 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) 12.0688 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) -160.5344 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) 47.6148 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) -130.1499 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) -139.7804 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) 42.4549 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 173.7834 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) 56.4522 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) -60.6397 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) 56.6818 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) -60.6494 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) -177.7412 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) -65.1337 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 177.5351 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) 60.4432 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) -38.5534 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -159.8735 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 80.8951 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) -170.5341 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -48.4458 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 67.4496 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -46.8781 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 71.516 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -167.6917 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 70.5655 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -171.0405 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) -50.2481 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -173.1861 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) -54.7921 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 66.0002 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) -39.9395 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 85.1404 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) -157.8631 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) 21.8526 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) -162.6335 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -96.3559 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 79.158 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 143.4701 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -41.016 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) -52.2514 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) -173.2217 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) 67.4967 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 117.4475 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -120.4643 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) 0.4581 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) 18.065 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) -164.1459 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) 25.1404 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) 144.9449 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) -97.0582 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) -166.1044 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 71.7564 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -48.436 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 73.3394 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -48.7999 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) -168.9923 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -48.976 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) -171.1152 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 68.6923 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 1.9275 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -118.8186 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) 124.5994 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) 120.5231 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) -57.5232 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) -121.6179 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) 60.3357 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) -4.507 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) 177.4467 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 53.2725 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) -64.3557 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) 177.5474 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) -66.8484 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) 175.5233 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 57.4264 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) 171.4355 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 53.8073 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) -64.2896 -DE/DX = 0.0 ! ! D82 D(25,24,33,23) 56.6749 -DE/DX = 0.0 ! ! D83 D(32,24,33,23) -62.7522 -DE/DX = 0.0 ! ! D84 D(34,24,33,23) -176.6121 -DE/DX = 0.0 ! ! D85 D(25,24,34,46) 79.6722 -DE/DX = 0.0 ! ! D86 D(32,24,34,46) -159.2822 -DE/DX = 0.0 ! ! D87 D(33,24,34,46) -41.2423 -DE/DX = 0.0 ! ! D88 D(24,25,26,27) 19.9056 -DE/DX = 0.0 ! ! D89 D(24,25,26,30) 136.1296 -DE/DX = 0.0 ! ! D90 D(24,25,26,37) -104.2162 -DE/DX = 0.0 ! ! D91 D(29,25,26,27) 139.7292 -DE/DX = 0.0 ! ! D92 D(29,25,26,30) -104.0468 -DE/DX = 0.0 ! ! D93 D(29,25,26,37) 15.6074 -DE/DX = 0.0 ! ! D94 D(35,25,26,27) -103.5943 -DE/DX = 0.0 ! ! D95 D(35,25,26,30) 12.6297 -DE/DX = 0.0 ! ! D96 D(35,25,26,37) 132.2839 -DE/DX = 0.0 ! ! D97 D(24,25,35,36) -46.5478 -DE/DX = 0.0 ! ! D98 D(26,25,35,36) 75.7149 -DE/DX = 0.0 ! ! D99 D(29,25,35,36) -167.1745 -DE/DX = 0.0 ! ! D100 D(25,26,27,11) -85.4484 -DE/DX = 0.0 ! ! D101 D(25,26,27,23) 34.9925 -DE/DX = 0.0 ! ! D102 D(25,26,27,31) 154.0889 -DE/DX = 0.0 ! ! D103 D(30,26,27,11) 158.9398 -DE/DX = 0.0 ! ! D104 D(30,26,27,23) -80.6193 -DE/DX = 0.0 ! ! D105 D(30,26,27,31) 38.4771 -DE/DX = 0.0 ! ! D106 D(37,26,27,11) 35.4544 -DE/DX = 0.0 ! ! D107 D(37,26,27,23) 155.8953 -DE/DX = 0.0 ! ! D108 D(37,26,27,31) -85.0083 -DE/DX = 0.0 ! ! D109 D(25,26,37,38) -168.5091 -DE/DX = 0.0 ! ! D110 D(27,26,37,38) 67.5705 -DE/DX = 0.0 ! ! D111 D(30,26,37,38) -52.9577 -DE/DX = 0.0 ! ! D112 D(24,34,46,42) 130.5564 -DE/DX = 0.0 ! ! D113 D(24,34,46,45) -109.0 -DE/DX = 0.0 ! ! D114 D(24,34,46,50) 11.9763 -DE/DX = 0.0 ! ! D115 D(23,39,40,85) 7.121 -DE/DX = 0.0 ! ! D116 D(41,39,40,85) -174.8882 -DE/DX = 0.0 ! ! D117 D(47,42,46,34) -154.5357 -DE/DX = 0.0 ! ! D118 D(47,42,46,45) 85.9852 -DE/DX = 0.0 ! ! D119 D(47,42,46,50) -34.5982 -DE/DX = 0.0 ! ! D120 D(52,42,46,34) 86.0433 -DE/DX = 0.0 ! ! D121 D(52,42,46,45) -33.4358 -DE/DX = 0.0 ! ! D122 D(52,42,46,50) -154.0192 -DE/DX = 0.0 ! ! D123 D(58,42,46,34) -37.8391 -DE/DX = 0.0 ! ! D124 D(58,42,46,45) -157.3181 -DE/DX = 0.0 ! ! D125 D(58,42,46,50) 82.0985 -DE/DX = 0.0 ! ! D126 D(46,42,52,43) 67.0194 -DE/DX = 0.0 ! ! D127 D(47,42,52,43) -50.7866 -DE/DX = 0.0 ! ! D128 D(58,42,52,43) -166.8447 -DE/DX = 0.0 ! ! D129 D(46,42,58,59) 139.1136 -DE/DX = 0.0 ! ! D130 D(46,42,58,60) -44.7729 -DE/DX = 0.0 ! ! D131 D(47,42,58,59) -103.743 -DE/DX = 0.0 ! ! D132 D(47,42,58,60) 72.3705 -DE/DX = 0.0 ! ! D133 D(52,42,58,59) 14.4763 -DE/DX = 0.0 ! ! D134 D(52,42,58,60) -169.4102 -DE/DX = 0.0 ! ! D135 D(51,43,44,45) 84.6091 -DE/DX = 0.0 ! ! D136 D(51,43,44,48) -33.4187 -DE/DX = 0.0 ! ! D137 D(51,43,44,54) -155.9166 -DE/DX = 0.0 ! ! D138 D(52,43,44,45) -32.401 -DE/DX = 0.0 ! ! D139 D(52,43,44,48) -150.4287 -DE/DX = 0.0 ! ! D140 D(52,43,44,54) 87.0734 -DE/DX = 0.0 ! ! D141 D(53,43,44,45) -154.8515 -DE/DX = 0.0 ! ! D142 D(53,43,44,48) 87.1208 -DE/DX = 0.0 ! ! D143 D(53,43,44,54) -35.3771 -DE/DX = 0.0 ! ! D144 D(44,43,52,42) -31.0542 -DE/DX = 0.0 ! ! D145 D(51,43,52,42) -151.7427 -DE/DX = 0.0 ! ! D146 D(53,43,52,42) 88.4414 -DE/DX = 0.0 ! ! D147 D(44,43,53,69) -152.7622 -DE/DX = 0.0 ! ! D148 D(51,43,53,69) -32.1848 -DE/DX = 0.0 ! ! D149 D(52,43,53,69) 83.8506 -DE/DX = 0.0 ! ! D150 D(43,44,45,46) 61.1894 -DE/DX = 0.0 ! ! D151 D(43,44,45,49) -179.6397 -DE/DX = 0.0 ! ! D152 D(43,44,45,56) -60.0003 -DE/DX = 0.0 ! ! D153 D(48,44,45,46) 178.2879 -DE/DX = 0.0 ! ! D154 D(48,44,45,49) -62.5413 -DE/DX = 0.0 ! ! D155 D(48,44,45,56) 57.0982 -DE/DX = 0.0 ! ! D156 D(54,44,45,46) -61.2241 -DE/DX = 0.0 ! ! D157 D(54,44,45,49) 57.9468 -DE/DX = 0.0 ! ! D158 D(54,44,45,56) 177.5862 -DE/DX = 0.0 ! ! D159 D(43,44,54,55) 49.1087 -DE/DX = 0.0 ! ! D160 D(45,44,54,55) 169.6256 -DE/DX = 0.0 ! ! D161 D(48,44,54,55) -71.286 -DE/DX = 0.0 ! ! D162 D(44,45,46,34) -147.2312 -DE/DX = 0.0 ! ! D163 D(44,45,46,42) -27.5073 -DE/DX = 0.0 ! ! D164 D(44,45,46,50) 91.7743 -DE/DX = 0.0 ! ! D165 D(49,45,46,34) 92.6073 -DE/DX = 0.0 ! ! D166 D(49,45,46,42) -147.6688 -DE/DX = 0.0 ! ! D167 D(49,45,46,50) -28.3871 -DE/DX = 0.0 ! ! D168 D(56,45,46,34) -29.1947 -DE/DX = 0.0 ! ! D169 D(56,45,46,42) 90.5291 -DE/DX = 0.0 ! ! D170 D(56,45,46,50) -150.1892 -DE/DX = 0.0 ! ! D171 D(44,45,56,57) 146.7009 -DE/DX = 0.0 ! ! D172 D(46,45,56,57) 26.3892 -DE/DX = 0.0 ! ! D173 D(49,45,56,57) -94.0833 -DE/DX = 0.0 ! ! D174 D(43,53,69,65) 156.6525 -DE/DX = 0.0 ! ! D175 D(43,53,69,68) -85.543 -DE/DX = 0.0 ! ! D176 D(43,53,69,73) 37.4181 -DE/DX = 0.0 ! ! D177 D(42,58,59,61) 176.8427 -DE/DX = 0.0 ! ! D178 D(60,58,59,61) 0.7268 -DE/DX = 0.0 ! ! D179 D(58,59,61,62) -178.4164 -DE/DX = 0.0 ! ! D180 D(58,59,61,63) -58.6434 -DE/DX = 0.0 ! ! D181 D(58,59,61,64) 62.1932 -DE/DX = 0.0 ! ! D182 D(70,65,69,53) -146.8453 -DE/DX = 0.0 ! ! D183 D(70,65,69,68) 91.8865 -DE/DX = 0.0 ! ! D184 D(70,65,69,73) -28.4755 -DE/DX = 0.0 ! ! D185 D(75,65,69,53) 96.4129 -DE/DX = 0.0 ! ! D186 D(75,65,69,68) -24.8554 -DE/DX = 0.0 ! ! D187 D(75,65,69,73) -145.2174 -DE/DX = 0.0 ! ! D188 D(82,65,69,53) -29.6686 -DE/DX = 0.0 ! ! D189 D(82,65,69,68) -150.9368 -DE/DX = 0.0 ! ! D190 D(82,65,69,73) 88.7011 -DE/DX = 0.0 ! ! D191 D(69,65,75,66) -39.2312 -DE/DX = 0.0 ! ! D192 D(70,65,75,66) -157.2264 -DE/DX = 0.0 ! ! D193 D(82,65,75,66) 85.2138 -DE/DX = 0.0 ! ! D194 D(69,65,82,83) -80.4633 -DE/DX = 0.0 ! ! D195 D(69,65,82,84) 97.695 -DE/DX = 0.0 ! ! D196 D(70,65,82,83) 36.6663 -DE/DX = 0.0 ! ! D197 D(70,65,82,84) -145.1753 -DE/DX = 0.0 ! ! D198 D(75,65,82,83) 152.8996 -DE/DX = 0.0 ! ! D199 D(75,65,82,84) -28.9421 -DE/DX = 0.0 ! ! D200 D(74,66,67,68) 97.7985 -DE/DX = 0.0 ! ! D201 D(74,66,67,71) -22.6468 -DE/DX = 0.0 ! ! D202 D(74,66,67,78) -141.7222 -DE/DX = 0.0 ! ! D203 D(75,66,67,68) -21.3064 -DE/DX = 0.0 ! ! D204 D(75,66,67,71) -141.7517 -DE/DX = 0.0 ! ! D205 D(75,66,67,78) 99.1729 -DE/DX = 0.0 ! ! D206 D(76,66,67,68) -141.4952 -DE/DX = 0.0 ! ! D207 D(76,66,67,71) 98.0594 -DE/DX = 0.0 ! ! D208 D(76,66,67,78) -21.016 -DE/DX = 0.0 ! ! D209 D(67,66,75,65) 64.6374 -DE/DX = 0.0 ! ! D210 D(74,66,75,65) -56.0881 -DE/DX = 0.0 ! ! D211 D(76,66,75,65) -172.8891 -DE/DX = 0.0 ! ! D212 D(67,66,76,77) 34.1099 -DE/DX = 0.0 ! ! D213 D(74,66,76,77) 156.4469 -DE/DX = 0.0 ! ! D214 D(75,66,76,77) -86.6184 -DE/DX = 0.0 ! ! D215 D(66,67,68,69) -39.469 -DE/DX = 0.0 ! ! D216 D(66,67,68,72) 75.5775 -DE/DX = 0.0 ! ! D217 D(66,67,68,80) -169.733 -DE/DX = 0.0 ! ! D218 D(71,67,68,69) 80.6084 -DE/DX = 0.0 ! ! D219 D(71,67,68,72) -164.3451 -DE/DX = 0.0 ! ! D220 D(71,67,68,80) -49.6556 -DE/DX = 0.0 ! ! D221 D(78,67,68,69) -159.2429 -DE/DX = 0.0 ! ! D222 D(78,67,68,72) -44.1964 -DE/DX = 0.0 ! ! D223 D(78,67,68,80) 70.4931 -DE/DX = 0.0 ! ! D224 D(66,67,78,79) -162.0383 -DE/DX = 0.0 ! ! D225 D(68,67,78,79) -40.4984 -DE/DX = 0.0 ! ! D226 D(71,67,78,79) 79.4685 -DE/DX = 0.0 ! ! D227 D(67,68,69,53) -54.2687 -DE/DX = 0.0 ! ! D228 D(67,68,69,65) 63.6339 -DE/DX = 0.0 ! ! D229 D(67,68,69,73) -176.254 -DE/DX = 0.0 ! ! D230 D(72,68,69,53) -169.4837 -DE/DX = 0.0 ! ! D231 D(72,68,69,65) -51.5811 -DE/DX = 0.0 ! ! D232 D(72,68,69,73) 68.531 -DE/DX = 0.0 ! ! D233 D(80,68,69,53) 73.8102 -DE/DX = 0.0 ! ! D234 D(80,68,69,65) -168.2872 -DE/DX = 0.0 ! ! D235 D(80,68,69,73) -48.175 -DE/DX = 0.0 ! ! D236 D(67,68,80,81) 66.7922 -DE/DX = 0.0 ! ! D237 D(69,68,80,81) -60.5377 -DE/DX = 0.0 ! ! D238 D(72,68,80,81) -177.7732 -DE/DX = 0.0 ! ! D239 D(65,82,83,86) 177.0693 -DE/DX = 0.0 ! ! D240 D(84,82,83,86) -1.1242 -DE/DX = 0.0 ! ! D241 D(82,83,86,87) -60.8007 -DE/DX = 0.0 ! ! D242 D(82,83,86,88) 59.842 -DE/DX = 0.0 ! ! D243 D(82,83,86,89) 179.5633 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 21 1.049 Angstoms. Leave Link 103 at Thu Mar 27 14:55:15 2014, MaxMem= 1048576000 cpu: 7.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.882683 -0.446509 -0.243675 2 6 0 5.432624 0.586711 1.356523 3 6 0 5.620648 1.880528 0.564987 4 6 0 5.662964 1.589853 -0.940221 5 6 0 6.583228 0.435089 -1.205603 6 1 0 6.589430 2.307303 0.847091 7 1 0 4.645715 1.312941 -1.269094 8 1 0 6.942785 0.289253 -2.218236 9 1 0 5.508135 0.752626 2.434270 10 8 0 6.456441 -0.360432 1.059815 11 8 0 4.156948 0.078789 1.026175 12 8 0 4.646971 2.860665 0.876758 13 1 0 3.790416 2.411118 0.977052 14 8 0 6.114946 2.728195 -1.659584 15 1 0 5.551292 3.464481 -1.365432 16 6 0 7.576634 -1.758740 -0.469728 17 8 0 8.684817 -1.822575 -1.221928 18 8 0 7.115769 -2.784195 -0.004751 19 6 0 9.491138 -0.674414 -1.540744 20 1 0 9.385341 0.115385 -0.794929 21 1 0 10.520293 -1.037002 -1.561939 22 1 0 9.221264 -0.287814 -2.527196 23 6 0 2.426168 -0.584145 2.569209 24 6 0 1.451320 -0.840242 0.346846 25 6 0 1.986585 -2.271940 0.323315 26 6 0 3.419019 -2.285054 0.937945 27 6 0 3.697212 -1.025863 1.825002 28 1 0 2.211023 -1.315650 3.359836 29 1 0 2.071858 -2.635662 -0.702892 30 1 0 3.450858 -3.159466 1.606452 31 1 0 4.458253 -1.263104 2.573023 32 1 0 2.169595 -0.171358 -0.136018 33 8 0 1.271066 -0.481996 1.724900 34 8 0 0.246215 -0.605797 -0.336873 35 8 0 1.101088 -3.160272 0.994220 36 1 0 0.852045 -2.745095 1.836447 37 8 0 4.320810 -2.404375 -0.128489 38 1 0 5.226525 -2.600482 0.189624 39 6 0 2.670670 0.773781 3.251531 40 8 0 1.865842 1.769421 2.877328 41 8 0 3.570344 0.911396 4.049138 42 6 0 -1.972785 0.261396 0.153753 43 6 0 -3.573592 -0.819991 -1.258820 44 6 0 -3.136089 -2.098958 -0.507713 45 6 0 -1.610461 -2.178590 -0.487422 46 6 0 -1.015707 -0.947247 0.262428 47 1 0 -2.699908 0.167581 0.971839 48 1 0 -3.529983 -2.959866 -1.067098 49 1 0 -1.292168 -3.086027 0.037819 50 1 0 -0.881741 -1.177776 1.316927 51 1 0 -3.607395 -0.993397 -2.337456 52 8 0 -2.658157 0.258249 -1.097732 53 8 0 -4.848304 -0.490222 -0.764692 54 8 0 -3.584169 -2.116416 0.837547 55 1 0 -4.533869 -1.899395 0.831929 56 8 0 -1.193392 -2.216624 -1.841495 57 1 0 -0.341813 -1.747548 -1.873405 58 6 0 -1.281287 1.605832 0.353381 59 8 0 -1.718214 2.539395 -0.497755 60 8 0 -0.477087 1.824823 1.236838 61 6 0 -1.162873 3.860393 -0.326460 62 1 0 -1.654388 4.474815 -1.079696 63 1 0 -1.371308 4.231068 0.679538 64 1 0 -0.082816 3.838605 -0.488308 65 6 0 -7.197037 -0.047597 -1.114971 66 6 0 -6.735701 1.490329 0.689146 67 6 0 -5.613161 2.231228 -0.089427 68 6 0 -5.535765 1.750965 -1.546728 69 6 0 -5.750264 0.237023 -1.617443 70 1 0 -7.861508 -0.046626 -1.984520 71 1 0 -4.652389 2.038531 0.408697 72 1 0 -6.382178 2.207613 -2.072819 73 1 0 -5.630227 -0.121304 -2.646992 74 1 0 -6.323503 0.661063 1.268789 75 8 0 -7.694345 0.950803 -0.251636 76 8 0 -7.402331 2.324730 1.557118 77 1 0 -7.428035 3.202656 1.134098 78 8 0 -5.894817 3.627596 -0.062102 79 1 0 -5.367550 4.027662 -0.773459 80 8 0 -4.379462 2.239976 -2.199153 81 1 0 -3.595574 1.827685 -1.782365 82 6 0 -7.247910 -1.444455 -0.481437 83 8 0 -7.347868 -2.382171 -1.445009 84 8 0 -7.174359 -1.688804 0.701909 85 1 0 1.150277 1.437161 2.285530 86 6 0 -7.338507 -3.747133 -0.985632 87 1 0 -6.402317 -3.969147 -0.465906 88 1 0 -8.174543 -3.925007 -0.305146 89 1 0 -7.434092 -4.358187 -1.883057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1231344 0.0245156 0.0229070 Leave Link 202 at Thu Mar 27 14:55:15 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 -- -19.22736 -19.21576 -19.20942 -19.20741 -19.20186 Alpha occ. eigenvalues -- -19.19850 -19.19668 -19.19654 -19.19156 -19.19156 Alpha occ. eigenvalues -- -19.17267 -19.17096 -19.16909 -19.16361 -19.16287 Alpha occ. eigenvalues -- -19.16053 -19.15876 -19.15670 -19.15216 -19.15193 Alpha occ. eigenvalues -- -19.15133 -19.14735 -19.14700 -19.14468 -10.35116 Alpha occ. eigenvalues -- -10.34620 -10.33135 -10.32788 -10.31770 -10.31588 Alpha occ. eigenvalues -- -10.31042 -10.28551 -10.28319 -10.28058 -10.27931 Alpha occ. eigenvalues -- -10.27637 -10.27069 -10.26949 -10.26687 -10.26503 Alpha occ. eigenvalues -- -10.26403 -10.25966 -10.25899 -10.25847 -10.25689 Alpha occ. eigenvalues -- -10.25573 -10.25361 -10.25079 -10.25042 -10.24546 Alpha occ. eigenvalues -- -10.21663 -1.13956 -1.12785 -1.12149 -1.11892 Alpha occ. eigenvalues -- -1.11233 -1.10694 -1.10176 -1.07344 -1.06403 Alpha occ. eigenvalues -- -1.05641 -1.04965 -1.04828 -1.04476 -1.04392 Alpha occ. eigenvalues -- -1.04017 -1.03986 -1.03711 -1.02897 -1.02756 Alpha occ. eigenvalues -- -1.02666 -1.02252 -1.02146 -1.02014 -1.00542 Alpha occ. eigenvalues -- -0.82669 -0.82283 -0.82135 -0.81084 -0.78627 Alpha occ. eigenvalues -- -0.78170 -0.77920 -0.77447 -0.75199 -0.75029 Alpha occ. eigenvalues -- -0.73523 -0.70022 -0.69779 -0.68768 -0.67939 Alpha occ. eigenvalues -- -0.67451 -0.67140 -0.65599 -0.64273 -0.62396 Alpha occ. eigenvalues -- -0.61379 -0.60841 -0.60653 -0.60229 -0.59276 Alpha occ. eigenvalues -- -0.58225 -0.57827 -0.57125 -0.56806 -0.56655 Alpha occ. eigenvalues -- -0.56272 -0.55763 -0.55592 -0.54694 -0.54330 Alpha occ. eigenvalues -- -0.53834 -0.53376 -0.52991 -0.52540 -0.52348 Alpha occ. eigenvalues -- -0.51585 -0.51305 -0.50830 -0.50617 -0.50410 Alpha occ. eigenvalues -- -0.50267 -0.50123 -0.49770 -0.49571 -0.49330 Alpha occ. eigenvalues -- -0.49224 -0.48846 -0.48747 -0.48084 -0.47903 Alpha occ. eigenvalues -- -0.47590 -0.46258 -0.46030 -0.45588 -0.45332 Alpha occ. eigenvalues -- -0.45020 -0.44770 -0.44531 -0.44324 -0.44057 Alpha occ. eigenvalues -- -0.43743 -0.43271 -0.42890 -0.42708 -0.42455 Alpha occ. eigenvalues -- -0.42433 -0.42199 -0.41822 -0.41636 -0.41276 Alpha occ. eigenvalues -- -0.41022 -0.40814 -0.39740 -0.39479 -0.38880 Alpha occ. eigenvalues -- -0.38590 -0.38370 -0.37656 -0.37505 -0.37161 Alpha occ. eigenvalues -- -0.36984 -0.36937 -0.36736 -0.36095 -0.35793 Alpha occ. eigenvalues -- -0.35640 -0.35516 -0.34838 -0.34707 -0.34119 Alpha occ. eigenvalues -- -0.34005 -0.33491 -0.33338 -0.32574 -0.32421 Alpha occ. eigenvalues -- -0.32340 -0.31926 -0.31798 -0.31714 -0.31440 Alpha occ. eigenvalues -- -0.31002 -0.30844 -0.30798 -0.29988 -0.29948 Alpha occ. eigenvalues -- -0.29737 -0.28835 -0.28373 -0.28113 -0.27967 Alpha occ. eigenvalues -- -0.27385 -0.27326 -0.26690 -0.26555 -0.25797 Alpha occ. eigenvalues -- -0.25454 Alpha virt. eigenvalues -- -0.05222 -0.02278 -0.00603 -0.00524 0.02973 Alpha virt. eigenvalues -- 0.03377 0.04263 0.05030 0.05793 0.06250 Alpha virt. eigenvalues -- 0.06885 0.07195 0.07558 0.08127 0.08190 Alpha virt. eigenvalues -- 0.08846 0.09291 0.09506 0.09828 0.10085 Alpha virt. eigenvalues -- 0.10160 0.10409 0.10823 0.10909 0.11100 Alpha virt. eigenvalues -- 0.11752 0.12292 0.12478 0.12883 0.13006 Alpha virt. eigenvalues -- 0.13154 0.13314 0.13819 0.14185 0.14479 Alpha virt. eigenvalues -- 0.14580 0.14750 0.15021 0.15031 0.15202 Alpha virt. eigenvalues -- 0.15347 0.15571 0.15848 0.15952 0.16091 Alpha virt. eigenvalues -- 0.16423 0.16529 0.17145 0.17493 0.17558 Alpha virt. eigenvalues -- 0.17739 0.17997 0.18790 0.19078 0.19434 Alpha virt. eigenvalues -- 0.19657 0.19788 0.20223 0.20501 0.20865 Alpha virt. eigenvalues -- 0.21028 0.21580 0.21813 0.21864 0.22520 Alpha virt. eigenvalues -- 0.22552 0.22680 0.23401 0.23736 0.24588 Alpha virt. eigenvalues -- 0.25066 0.25319 0.25493 0.26454 0.26981 Alpha virt. eigenvalues -- 0.27603 0.28219 0.28367 0.29298 0.29487 Alpha virt. eigenvalues -- 0.30449 0.31075 0.31639 0.31783 0.32754 Alpha virt. eigenvalues -- 0.32971 0.33500 0.34244 0.34598 0.35421 Alpha virt. eigenvalues -- 0.35875 0.36725 0.37782 0.38857 0.39476 Alpha virt. eigenvalues -- 0.39761 0.42178 0.46259 0.47196 0.48395 Alpha virt. eigenvalues -- 0.48913 0.49430 0.49560 0.49801 0.50044 Alpha virt. eigenvalues -- 0.50230 0.50903 0.51243 0.51427 0.51912 Alpha virt. eigenvalues -- 0.52048 0.52580 0.53146 0.53423 0.53838 Alpha virt. eigenvalues -- 0.54137 0.54384 0.54748 0.54884 0.55762 Alpha virt. eigenvalues -- 0.55990 0.56196 0.56395 0.56959 0.57059 Alpha virt. eigenvalues -- 0.57516 0.57730 0.58106 0.58417 0.58577 Alpha virt. eigenvalues -- 0.58771 0.59009 0.59459 0.59747 0.60287 Alpha virt. eigenvalues -- 0.60604 0.61452 0.61532 0.62308 0.62578 Alpha virt. eigenvalues -- 0.62651 0.62701 0.64009 0.64107 0.64523 Alpha virt. eigenvalues -- 0.64748 0.65285 0.66106 0.66205 0.66272 Alpha virt. eigenvalues -- 0.67250 0.67832 0.68462 0.68908 0.69138 Alpha virt. eigenvalues -- 0.69477 0.69783 0.70702 0.70871 0.71388 Alpha virt. eigenvalues -- 0.71759 0.72158 0.72465 0.73415 0.73506 Alpha virt. eigenvalues -- 0.74032 0.74354 0.74915 0.75407 0.75651 Alpha virt. eigenvalues -- 0.75904 0.76237 0.77417 0.77807 0.78118 Alpha virt. eigenvalues -- 0.78604 0.79038 0.79263 0.79537 0.79643 Alpha virt. eigenvalues -- 0.80072 0.80230 0.80682 0.81817 0.82054 Alpha virt. eigenvalues -- 0.82232 0.82544 0.82741 0.83118 0.83512 Alpha virt. eigenvalues -- 0.83696 0.84139 0.84381 0.84812 0.84842 Alpha virt. eigenvalues -- 0.85091 0.85275 0.85568 0.85941 0.86303 Alpha virt. eigenvalues -- 0.86550 0.86907 0.87588 0.87797 0.88470 Alpha virt. eigenvalues -- 0.88985 0.89048 0.89462 0.89950 0.90084 Alpha virt. eigenvalues -- 0.90306 0.90639 0.90843 0.91243 0.91862 Alpha virt. eigenvalues -- 0.91989 0.92735 0.93188 0.93625 0.94386 Alpha virt. eigenvalues -- 0.94812 0.95074 0.95659 0.95909 0.96302 Alpha virt. eigenvalues -- 0.96621 0.96966 0.97336 0.97711 0.98119 Alpha virt. eigenvalues -- 0.98617 0.98830 0.99865 1.00533 1.00638 Alpha virt. eigenvalues -- 1.01297 1.01768 1.01837 1.02139 1.02867 Alpha virt. eigenvalues -- 1.03370 1.04046 1.04544 1.04673 1.05198 Alpha virt. eigenvalues -- 1.05498 1.05847 1.06144 1.06882 1.07498 Alpha virt. eigenvalues -- 1.07768 1.08209 1.08332 1.09086 1.09254 Alpha virt. eigenvalues -- 1.09913 1.10241 1.10564 1.11012 1.11910 Alpha virt. eigenvalues -- 1.12184 1.12659 1.13020 1.13838 1.14286 Alpha virt. eigenvalues -- 1.15138 1.15483 1.15701 1.15826 1.16652 Alpha virt. eigenvalues -- 1.17441 1.17723 1.18104 1.19359 1.19871 Alpha virt. eigenvalues -- 1.20117 1.20960 1.21330 1.22908 1.23115 Alpha virt. eigenvalues -- 1.23615 1.24045 1.24690 1.25478 1.25876 Alpha virt. eigenvalues -- 1.26594 1.27791 1.28208 1.29478 1.30101 Alpha virt. eigenvalues -- 1.30406 1.31397 1.31771 1.31971 1.32732 Alpha virt. eigenvalues -- 1.33449 1.33787 1.34649 1.35514 1.36077 Alpha virt. eigenvalues -- 1.36875 1.36971 1.37576 1.37780 1.38229 Alpha virt. eigenvalues -- 1.38822 1.39172 1.39363 1.40471 1.40677 Alpha virt. eigenvalues -- 1.40948 1.41559 1.41701 1.42962 1.43490 Alpha virt. eigenvalues -- 1.43997 1.44400 1.45689 1.47257 1.47760 Alpha virt. eigenvalues -- 1.48328 1.48847 1.48929 1.49962 1.50278 Alpha virt. eigenvalues -- 1.50695 1.51187 1.51526 1.53371 1.53670 Alpha virt. eigenvalues -- 1.54992 1.55763 1.56397 1.57094 1.58411 Alpha virt. eigenvalues -- 1.58696 1.58904 1.59274 1.59950 1.60389 Alpha virt. eigenvalues -- 1.60732 1.60811 1.61848 1.62223 1.62964 Alpha virt. eigenvalues -- 1.63364 1.64241 1.64807 1.65127 1.65818 Alpha virt. eigenvalues -- 1.66363 1.66840 1.67389 1.67909 1.68272 Alpha virt. eigenvalues -- 1.68735 1.69050 1.69478 1.70128 1.70817 Alpha virt. eigenvalues -- 1.71227 1.71441 1.72011 1.72587 1.72885 Alpha virt. eigenvalues -- 1.73060 1.73857 1.73972 1.74338 1.74821 Alpha virt. eigenvalues -- 1.75138 1.75443 1.75534 1.76118 1.76567 Alpha virt. eigenvalues -- 1.77054 1.77322 1.77927 1.78596 1.79074 Alpha virt. eigenvalues -- 1.79435 1.80124 1.80198 1.80663 1.81052 Alpha virt. eigenvalues -- 1.81268 1.81404 1.82159 1.82705 1.82814 Alpha virt. eigenvalues -- 1.82989 1.83683 1.84081 1.84193 1.84563 Alpha virt. eigenvalues -- 1.84851 1.85206 1.85643 1.86314 1.86893 Alpha virt. eigenvalues -- 1.87281 1.87355 1.87835 1.88481 1.88768 Alpha virt. eigenvalues -- 1.89436 1.89524 1.90167 1.90995 1.91505 Alpha virt. eigenvalues -- 1.92273 1.92492 1.93356 1.93826 1.93934 Alpha virt. eigenvalues -- 1.95023 1.95600 1.96005 1.96822 1.96982 Alpha virt. eigenvalues -- 1.97090 1.97674 1.98210 1.98594 1.98840 Alpha virt. eigenvalues -- 1.99373 1.99714 2.00400 2.00557 2.00910 Alpha virt. eigenvalues -- 2.01312 2.01859 2.02504 2.03218 2.03686 Alpha virt. eigenvalues -- 2.03988 2.04479 2.04744 2.05234 2.06384 Alpha virt. eigenvalues -- 2.07158 2.07783 2.07949 2.08421 2.08736 Alpha virt. eigenvalues -- 2.08957 2.09526 2.09761 2.09933 2.10653 Alpha virt. eigenvalues -- 2.11170 2.11934 2.12694 2.13279 2.13823 Alpha virt. eigenvalues -- 2.14191 2.14243 2.14844 2.14934 2.15930 Alpha virt. eigenvalues -- 2.17066 2.17667 2.18062 2.18817 2.19343 Alpha virt. eigenvalues -- 2.19815 2.20472 2.21200 2.21378 2.21634 Alpha virt. eigenvalues -- 2.22167 2.23249 2.23784 2.24353 2.24899 Alpha virt. eigenvalues -- 2.25550 2.26447 2.26577 2.26908 2.27443 Alpha virt. eigenvalues -- 2.27642 2.28606 2.29077 2.29723 2.31296 Alpha virt. eigenvalues -- 2.32048 2.32070 2.33450 2.33603 2.34480 Alpha virt. eigenvalues -- 2.34941 2.36631 2.37146 2.37945 2.38395 Alpha virt. eigenvalues -- 2.38522 2.39283 2.39914 2.40668 2.41212 Alpha virt. eigenvalues -- 2.42502 2.42946 2.43846 2.44872 2.45040 Alpha virt. eigenvalues -- 2.45626 2.46498 2.46947 2.47996 2.49045 Alpha virt. eigenvalues -- 2.49190 2.49660 2.50292 2.50537 2.51237 Alpha virt. eigenvalues -- 2.51605 2.52425 2.53333 2.53956 2.54770 Alpha virt. eigenvalues -- 2.55472 2.55800 2.56361 2.57014 2.57763 Alpha virt. eigenvalues -- 2.58674 2.59172 2.59488 2.59792 2.60302 Alpha virt. eigenvalues -- 2.60631 2.63014 2.63782 2.64272 2.64638 Alpha virt. eigenvalues -- 2.65119 2.65278 2.65729 2.66376 2.68062 Alpha virt. eigenvalues -- 2.68472 2.69072 2.69130 2.70069 2.70777 Alpha virt. eigenvalues -- 2.71522 2.72990 2.73813 2.75068 2.75471 Alpha virt. eigenvalues -- 2.77189 2.78030 2.79404 2.80593 2.81919 Alpha virt. eigenvalues -- 2.82054 2.82459 2.82940 2.85034 2.85198 Alpha virt. eigenvalues -- 2.86193 2.86861 2.87341 2.88677 2.89133 Alpha virt. eigenvalues -- 2.89709 2.90337 2.91542 2.92415 2.92798 Alpha virt. eigenvalues -- 2.94104 2.94196 2.96772 2.97466 2.98415 Alpha virt. eigenvalues -- 2.98913 2.99246 2.99383 3.00986 3.02760 Alpha virt. eigenvalues -- 3.03383 3.04570 3.05916 3.06020 3.07179 Alpha virt. eigenvalues -- 3.08083 3.09114 3.10260 3.10445 3.15279 Alpha virt. eigenvalues -- 3.15853 3.17865 3.18501 3.23769 3.76466 Alpha virt. eigenvalues -- 3.76614 3.79230 3.82943 3.87149 3.89126 Alpha virt. eigenvalues -- 3.92213 3.95272 3.96496 3.98311 3.98944 Alpha virt. eigenvalues -- 4.01670 4.04257 4.05276 4.07181 4.09280 Alpha virt. eigenvalues -- 4.13495 4.15933 4.18038 4.18715 4.20692 Alpha virt. eigenvalues -- 4.24455 4.26457 4.27224 4.28921 4.29370 Alpha virt. eigenvalues -- 4.30281 4.33000 4.34020 4.34261 4.35472 Alpha virt. eigenvalues -- 4.38269 4.39996 4.42314 4.42947 4.44223 Alpha virt. eigenvalues -- 4.47789 4.50241 4.51226 4.52622 4.54401 Alpha virt. eigenvalues -- 4.59277 4.60602 4.64089 4.67299 4.69050 Alpha virt. eigenvalues -- 4.72893 4.76639 4.79460 4.85724 4.91450 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.269350 2 C 0.295086 3 C 0.067157 4 C 0.117033 5 C -0.179027 6 H 0.166667 7 H 0.145755 8 H 0.166374 9 H 0.192654 10 O -0.512328 11 O -0.516129 12 O -0.637718 13 H 0.406380 14 O -0.638432 15 H 0.404925 16 C 0.584588 17 O -0.426885 18 O -0.453729 19 C -0.231018 20 H 0.177240 21 H 0.185012 22 H 0.174169 23 C 0.035282 24 C 0.342140 25 C 0.076205 26 C 0.138302 27 C 0.049527 28 H 0.173137 29 H 0.181259 30 H 0.142304 31 H 0.181773 32 H 0.171920 33 O -0.557672 34 O -0.540168 35 O -0.627564 36 H 0.403729 37 O -0.660992 38 H 0.437643 39 C 0.597656 40 O -0.600289 41 O -0.467371 42 C 0.012374 43 C 0.372088 44 C 0.051500 45 C 0.126548 46 C 0.117020 47 H 0.200625 48 H 0.147615 49 H 0.166143 50 H 0.170359 51 H 0.162674 52 O -0.527931 53 O -0.535593 54 O -0.651666 55 H 0.427658 56 O -0.654298 57 H 0.416170 58 C 0.650695 59 O -0.439881 60 O -0.498396 61 C -0.227474 62 H 0.181710 63 H 0.186021 64 H 0.177674 65 C 0.037715 66 C 0.336539 67 C 0.107059 68 C 0.092672 69 C 0.071362 70 H 0.176151 71 H 0.123669 72 H 0.158863 73 H 0.157489 74 H 0.156496 75 O -0.496785 76 O -0.610117 77 H 0.420850 78 O -0.665539 79 H 0.410258 80 O -0.677143 81 H 0.446977 82 C 0.641858 83 O -0.452973 84 O -0.484788 85 H 0.485481 86 C -0.226888 87 H 0.171278 88 H 0.182019 89 H 0.171918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.269350 2 C 0.487740 3 C 0.233824 4 C 0.262787 5 C -0.012653 10 O -0.512328 11 O -0.516129 12 O -0.231338 14 O -0.233507 16 C 0.584588 17 O -0.426885 18 O -0.453729 19 C 0.305403 23 C 0.208420 24 C 0.514061 25 C 0.257464 26 C 0.280606 27 C 0.231300 33 O -0.557672 34 O -0.540168 35 O -0.223835 37 O -0.223349 39 C 0.597656 40 O -0.114808 41 O -0.467371 42 C 0.212998 43 C 0.534762 44 C 0.199115 45 C 0.292691 46 C 0.287379 52 O -0.527931 53 O -0.535593 54 O -0.224009 56 O -0.238128 58 C 0.650695 59 O -0.439881 60 O -0.498396 61 C 0.317931 65 C 0.213867 66 C 0.493034 67 C 0.230727 68 C 0.251535 69 C 0.228851 75 O -0.496785 76 O -0.189267 78 O -0.255281 80 O -0.230166 82 C 0.641858 83 O -0.452973 84 O -0.484788 86 C 0.298327 Electronic spatial extent (au): = 44921.7144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2754 Y= 0.3960 Z= -4.5218 Tot= 5.0775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -290.4288 YY= -292.9978 ZZ= -307.3912 XY= 22.5880 XZ= 10.4153 YZ= -13.0982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5105 YY= 3.9415 ZZ= -10.4520 XY= 22.5880 XZ= 10.4153 YZ= -13.0982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 583.6123 YYY= 124.9315 ZZZ= -127.7861 XYY= -183.5112 XXY= -55.7866 XXZ= -318.8332 XZZ= 0.5464 YZZ= -48.5279 YYZ= -50.2432 XYZ= -46.3574 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43005.8013 YYYY= -6404.6888 ZZZZ= -3873.1177 XXXY= 2321.5595 XXXZ= -633.7420 YYYX= 914.4957 YYYZ= -270.7768 ZZZX= -1423.2048 ZZZY= -318.7729 XXYY= -8884.5763 XXZZ= -8357.6329 YYZZ= -1808.1437 XXYZ= -16.3436 YYXZ= -221.5800 ZZXY= 44.0945 N-N= 7.851185476115D+03 E-N=-2.239399626196D+04 KE= 2.832505160013D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Mar 27 14:55:16 2014, MaxMem= 1048576000 cpu: 7.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP33\FOpt\RB3LYP\6-31G(d)\C27H38O24\DMENDIVE\27-Mar-2014\0 \\#P B3LYP/6-31G* # Opt Freq NoSymm\\GalacEster4b_Geom3_AM1_BOMD_S0_Mx Pts500_StpSz35000_Micro0_Seed1-0 input0365.dat, no previous checkpoint file, 21/03/2014\\0,1\C,6.8826833219,-0.4465090245,-0.2436747021\C,5. 4326238871,0.5867110127,1.3565228908\C,5.6206476998,1.8805283788,0.564 9871364\C,5.6629638303,1.5898525388,-0.9402214686\C,6.5832278399,0.435 088589,-1.2056028205\H,6.5894303218,2.3073032316,0.8470912806\H,4.6457 153237,1.3129410836,-1.2690938266\H,6.942784671,0.2892530142,-2.218235 6941\H,5.5081348419,0.7526260564,2.4342697666\O,6.4564405143,-0.360431 7982,1.0598146509\O,4.1569484901,0.0787886689,1.0261750165\O,4.6469709 001,2.860664512,0.8767577806\H,3.7904163386,2.4111181143,0.9770524676\ O,6.114945848,2.7281947659,-1.659583529\H,5.5512922016,3.4644810313,-1 .3654315283\C,7.5766339127,-1.7587403993,-0.4697277067\O,8.6848165022, -1.8225754331,-1.2219280485\O,7.1157692346,-2.7841954501,-0.0047513506 \C,9.491138145,-0.6744137932,-1.5407442533\H,9.3853412177,0.115385317, -0.7949288466\H,10.5202932363,-1.0370021205,-1.5619392409\H,9.22126436 8,-0.2878143504,-2.5271959887\C,2.4261683461,-0.5841447896,2.569208801 5\C,1.4513198322,-0.8402424668,0.346845957\C,1.9865846067,-2.271940183 6,0.3233151278\C,3.4190193165,-2.2850536495,0.9379447168\C,3.697211966 4,-1.0258629611,1.8250024666\H,2.2110229657,-1.3156501269,3.3598356438 \H,2.0718577682,-2.6356618995,-0.7028916949\H,3.4508575733,-3.15946584 85,1.606452201\H,4.4582534748,-1.2631035819,2.5730234706\H,2.169595120 4,-0.171357995,-0.1360184781\O,1.2710663146,-0.481996474,1.7249002076\ O,0.2462150146,-0.6057969081,-0.3368725029\O,1.1010881736,-3.160271645 7,0.9942196234\H,0.8520452703,-2.7450952992,1.8364466999\O,4.320810306 ,-2.4043747666,-0.1284889252\H,5.2265247776,-2.6004820425,0.1896238218 \C,2.6706704616,0.7737808815,3.2515307487\O,1.8658415993,1.7694205604, 2.8773280128\O,3.5703441543,0.9113959573,4.0491379475\C,-1.9727852213, 0.2613957624,0.1537529016\C,-3.5735922702,-0.8199911805,-1.2588204796\ C,-3.1360891522,-2.0989579503,-0.5077127347\C,-1.6104610784,-2.1785904 227,-0.4874218715\C,-1.015707104,-0.9472472328,0.2624277865\H,-2.69990 78329,0.1675809698,0.9718390683\H,-3.5299828185,-2.959865655,-1.067097 7807\H,-1.2921680957,-3.0860265675,0.0378187825\H,-0.8817413693,-1.177 7755832,1.3169271541\H,-3.6073952108,-0.993397216,-2.3374561965\O,-2.6 581568545,0.2582489233,-1.0977320991\O,-4.8483037982,-0.4902221585,-0. 7646921149\O,-3.5841690033,-2.1164162896,0.8375465255\H,-4.533868817,- 1.8993948194,0.8319294509\O,-1.1933915744,-2.2166236825,-1.8414953576\ H,-0.3418126666,-1.7475476245,-1.87340529\C,-1.281287408,1.6058316476, 0.3533812546\O,-1.7182138091,2.5393951753,-0.4977550216\O,-0.477086518 9,1.8248230273,1.236838007\C,-1.1628725585,3.8603928472,-0.3264595905\ H,-1.6543876145,4.4748150907,-1.0796955112\H,-1.3713080844,4.231068337 5,0.6795378512\H,-0.0828156657,3.8386048927,-0.4883079383\C,-7.1970365 5,-0.0475965549,-1.1149705898\C,-6.7357013936,1.4903291285,0.689146271 6\C,-5.6131612796,2.2312277119,-0.0894267161\C,-5.5357647107,1.7509646 03,-1.5467283634\C,-5.7502636301,0.2370225034,-1.6174430993\H,-7.86150 80086,-0.0466259635,-1.9845199756\H,-4.6523893159,2.0385311003,0.40869 71006\H,-6.3821779628,2.2076125151,-2.0728192392\H,-5.6302271613,-0.12 13040939,-2.6469920082\H,-6.3235027172,0.6610626441,1.2687889502\O,-7. 6943454301,0.9508033289,-0.2516359955\O,-7.402331476,2.3247302671,1.55 71180697\H,-7.428035438,3.2026557862,1.1340979264\O,-5.8948174642,3.62 75964938,-0.0621021185\H,-5.36754961,4.0276617145,-0.7734585549\O,-4.3 794616071,2.239975932,-2.1991528207\H,-3.5955742197,1.8276847431,-1.78 2365339\C,-7.2479103401,-1.4444550306,-0.4814373551\O,-7.3478682646,-2 .3821705864,-1.4450091301\O,-7.1743585269,-1.6888044522,0.7019093028\H ,1.1502770896,1.4371607029,2.2855299757\C,-7.3385065048,-3.7471326351, -0.9856323022\H,-6.4023174337,-3.9691465151,-0.4659062835\H,-8.1745434 562,-3.9250072077,-0.305146444\H,-7.4340917508,-4.3581871327,-1.883056 8888\\Version=ES64L-G09RevD.01\HF=-2856.9694387\RMSD=3.833e-09\RMSF=4. 036e-06\Dipole=0.8951986,0.155818,-1.7790213\Quadrupole=4.8403728,2.93 0405,-7.7707779,16.7936144,7.7434944,-9.7381743\PG=C01 [X(C27H38O24)]\ \@ ON A CLEAR DISK YOU CAN SEEK FOREVER. Leave Link 9999 at Thu Mar 27 14:55:17 2014, MaxMem= 1048576000 cpu: 0.5 Job cpu time: 1 days 9 hours 50 minutes 55.8 seconds. File lengths (MBytes): RWF= 436 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 27 14:55:17 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 Thu Mar 27 14:55:17 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/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.chk" ---------------------------------------------------------------------- GalacEster4b_Geom3_AM1_BOMD_S0_MxPts500_StpSz35000_Micro0_Seed1-0 inpu t0365.dat, no previous checkpoint file, 21/03/2014 ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,6.8826833219,-0.4465090245,-0.2436747021 C,0,5.4326238871,0.5867110127,1.3565228908 C,0,5.6206476998,1.8805283788,0.5649871364 C,0,5.6629638303,1.5898525388,-0.9402214686 C,0,6.5832278399,0.435088589,-1.2056028205 H,0,6.5894303218,2.3073032316,0.8470912806 H,0,4.6457153237,1.3129410836,-1.2690938266 H,0,6.942784671,0.2892530142,-2.2182356941 H,0,5.5081348419,0.7526260564,2.4342697666 O,0,6.4564405143,-0.3604317982,1.0598146509 O,0,4.1569484901,0.0787886689,1.0261750165 O,0,4.6469709001,2.860664512,0.8767577806 H,0,3.7904163386,2.4111181143,0.9770524676 O,0,6.114945848,2.7281947659,-1.659583529 H,0,5.5512922016,3.4644810313,-1.3654315283 C,0,7.5766339127,-1.7587403993,-0.4697277067 O,0,8.6848165022,-1.8225754331,-1.2219280485 O,0,7.1157692346,-2.7841954501,-0.0047513506 C,0,9.491138145,-0.6744137932,-1.5407442533 H,0,9.3853412177,0.115385317,-0.7949288466 H,0,10.5202932363,-1.0370021205,-1.5619392409 H,0,9.221264368,-0.2878143504,-2.5271959887 C,0,2.4261683461,-0.5841447896,2.5692088015 C,0,1.4513198322,-0.8402424668,0.346845957 C,0,1.9865846067,-2.2719401836,0.3233151278 C,0,3.4190193165,-2.2850536495,0.9379447168 C,0,3.6972119664,-1.0258629611,1.8250024666 H,0,2.2110229657,-1.3156501269,3.3598356438 H,0,2.0718577682,-2.6356618995,-0.7028916949 H,0,3.4508575733,-3.1594658485,1.606452201 H,0,4.4582534748,-1.2631035819,2.5730234706 H,0,2.1695951204,-0.171357995,-0.1360184781 O,0,1.2710663146,-0.481996474,1.7249002076 O,0,0.2462150146,-0.6057969081,-0.3368725029 O,0,1.1010881736,-3.1602716457,0.9942196234 H,0,0.8520452703,-2.7450952992,1.8364466999 O,0,4.320810306,-2.4043747666,-0.1284889252 H,0,5.2265247776,-2.6004820425,0.1896238218 C,0,2.6706704616,0.7737808815,3.2515307487 O,0,1.8658415993,1.7694205604,2.8773280128 O,0,3.5703441543,0.9113959573,4.0491379475 C,0,-1.9727852213,0.2613957624,0.1537529016 C,0,-3.5735922702,-0.8199911805,-1.2588204796 C,0,-3.1360891522,-2.0989579503,-0.5077127347 C,0,-1.6104610784,-2.1785904227,-0.4874218715 C,0,-1.015707104,-0.9472472328,0.2624277865 H,0,-2.6999078329,0.1675809698,0.9718390683 H,0,-3.5299828185,-2.959865655,-1.0670977807 H,0,-1.2921680957,-3.0860265675,0.0378187825 H,0,-0.8817413693,-1.1777755832,1.3169271541 H,0,-3.6073952108,-0.993397216,-2.3374561965 O,0,-2.6581568545,0.2582489233,-1.0977320991 O,0,-4.8483037982,-0.4902221585,-0.7646921149 O,0,-3.5841690033,-2.1164162896,0.8375465255 H,0,-4.533868817,-1.8993948194,0.8319294509 O,0,-1.1933915744,-2.2166236825,-1.8414953576 H,0,-0.3418126666,-1.7475476245,-1.87340529 C,0,-1.281287408,1.6058316476,0.3533812546 O,0,-1.7182138091,2.5393951753,-0.4977550216 O,0,-0.4770865189,1.8248230273,1.236838007 C,0,-1.1628725585,3.8603928472,-0.3264595905 H,0,-1.6543876145,4.4748150907,-1.0796955112 H,0,-1.3713080844,4.2310683375,0.6795378512 H,0,-0.0828156657,3.8386048927,-0.4883079383 C,0,-7.19703655,-0.0475965549,-1.1149705898 C,0,-6.7357013936,1.4903291285,0.6891462716 C,0,-5.6131612796,2.2312277119,-0.0894267161 C,0,-5.5357647107,1.750964603,-1.5467283634 C,0,-5.7502636301,0.2370225034,-1.6174430993 H,0,-7.8615080086,-0.0466259635,-1.9845199756 H,0,-4.6523893159,2.0385311003,0.4086971006 H,0,-6.3821779628,2.2076125151,-2.0728192392 H,0,-5.6302271613,-0.1213040939,-2.6469920082 H,0,-6.3235027172,0.6610626441,1.2687889502 O,0,-7.6943454301,0.9508033289,-0.2516359955 O,0,-7.402331476,2.3247302671,1.5571180697 H,0,-7.428035438,3.2026557862,1.1340979264 O,0,-5.8948174642,3.6275964938,-0.0621021185 H,0,-5.36754961,4.0276617145,-0.7734585549 O,0,-4.3794616071,2.239975932,-2.1991528207 H,0,-3.5955742197,1.8276847431,-1.782365339 C,0,-7.2479103401,-1.4444550306,-0.4814373551 O,0,-7.3478682646,-2.3821705864,-1.4450091301 O,0,-7.1743585269,-1.6888044522,0.7019093028 H,0,1.1502770896,1.4371607029,2.2855299757 C,0,-7.3385065048,-3.7471326351,-0.9856323022 H,0,-6.4023174337,-3.9691465151,-0.4659062835 H,0,-8.1745434562,-3.9250072077,-0.305146444 H,0,-7.4340917508,-4.3581871327,-1.8830568888 Recover connectivity data from disk. NAtoms= 89 NQM= 89 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 12 12 12 12 1 1 1 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 16 16 16 1 16 1 12 16 16 AtmWgt= 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 NucSpn= 1 0 0 0 1 0 1 0 0 0 AtZEff= -1.0000000 -5.6000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -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 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 1 1 1 12 12 12 12 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 0 0 0 0 1 AtZEff= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -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 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 1 1 1 16 16 1 16 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 NucSpn= 1 1 1 1 0 0 1 0 1 0 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -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= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 8.0000000 Atom 81 82 83 84 85 86 87 88 89 IAtWgt= 1 12 16 16 1 12 1 1 1 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 0 1 0 1 1 1 AtZEff= -1.0000000 -3.6000000 -5.6000000 -5.6000000 -1.0000000 -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= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Mar 27 14:55:17 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) 1.3387 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3741 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5015 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5283 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0931 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4259 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.4123 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5336 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0956 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4163 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5003 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1044 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.4204 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0844 calculate D2E/DX2 analytically ! ! R15 R(11,27) 1.4387 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9725 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9728 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3409 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.2166 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4388 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0914 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0914 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0933 calculate D2E/DX2 analytically ! ! R24 R(23,27) 1.5377 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.0984 calculate D2E/DX2 analytically ! ! R26 R(23,33) 1.4344 calculate D2E/DX2 analytically ! ! R27 R(23,39) 1.5393 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.5287 calculate D2E/DX2 analytically ! ! R29 R(24,32) 1.0938 calculate D2E/DX2 analytically ! ! R30 R(24,33) 1.4352 calculate D2E/DX2 analytically ! ! R31 R(24,34) 1.4052 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5588 calculate D2E/DX2 analytically ! ! R33 R(25,29) 1.0921 calculate D2E/DX2 analytically ! ! R34 R(25,35) 1.4224 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.5652 calculate D2E/DX2 analytically ! ! R36 R(26,30) 1.1011 calculate D2E/DX2 analytically ! ! R37 R(26,37) 1.4017 calculate D2E/DX2 analytically ! ! R38 R(27,31) 1.0932 calculate D2E/DX2 analytically ! ! R39 R(34,46) 1.4381 calculate D2E/DX2 analytically ! ! R40 R(35,36) 0.9715 calculate D2E/DX2 analytically ! ! R41 R(37,38) 0.9798 calculate D2E/DX2 analytically ! ! R42 R(39,40) 1.3338 calculate D2E/DX2 analytically ! ! R43 R(39,41) 1.2102 calculate D2E/DX2 analytically ! ! R44 R(40,85) 0.9862 calculate D2E/DX2 analytically ! ! R45 R(42,46) 1.5455 calculate D2E/DX2 analytically ! ! R46 R(42,47) 1.0985 calculate D2E/DX2 analytically ! ! R47 R(42,52) 1.4269 calculate D2E/DX2 analytically ! ! R48 R(42,58) 1.525 calculate D2E/DX2 analytically ! ! R49 R(43,44) 1.5464 calculate D2E/DX2 analytically ! ! R50 R(43,51) 1.093 calculate D2E/DX2 analytically ! ! R51 R(43,52) 1.4236 calculate D2E/DX2 analytically ! ! R52 R(43,53) 1.4063 calculate D2E/DX2 analytically ! ! R53 R(44,45) 1.5278 calculate D2E/DX2 analytically ! ! R54 R(44,48) 1.0996 calculate D2E/DX2 analytically ! ! R55 R(44,54) 1.418 calculate D2E/DX2 analytically ! ! R56 R(45,46) 1.5596 calculate D2E/DX2 analytically ! ! R57 R(45,49) 1.0957 calculate D2E/DX2 analytically ! ! R58 R(45,56) 1.4174 calculate D2E/DX2 analytically ! ! R59 R(46,50) 1.0877 calculate D2E/DX2 analytically ! ! R60 R(53,69) 1.4386 calculate D2E/DX2 analytically ! ! R61 R(54,55) 0.9742 calculate D2E/DX2 analytically ! ! R62 R(56,57) 0.9727 calculate D2E/DX2 analytically ! ! R63 R(58,59) 1.3367 calculate D2E/DX2 analytically ! ! R64 R(58,60) 1.2146 calculate D2E/DX2 analytically ! ! R65 R(59,61) 1.4432 calculate D2E/DX2 analytically ! ! R66 R(61,62) 1.0893 calculate D2E/DX2 analytically ! ! R67 R(61,63) 1.0922 calculate D2E/DX2 analytically ! ! R68 R(61,64) 1.0923 calculate D2E/DX2 analytically ! ! R69 R(65,69) 1.5578 calculate D2E/DX2 analytically ! ! R70 R(65,70) 1.0944 calculate D2E/DX2 analytically ! ! R71 R(65,75) 1.4105 calculate D2E/DX2 analytically ! ! R72 R(65,82) 1.5347 calculate D2E/DX2 analytically ! ! R73 R(66,67) 1.5541 calculate D2E/DX2 analytically ! ! R74 R(66,74) 1.0925 calculate D2E/DX2 analytically ! ! R75 R(66,75) 1.4475 calculate D2E/DX2 analytically ! ! R76 R(66,76) 1.3762 calculate D2E/DX2 analytically ! ! R77 R(67,68) 1.5363 calculate D2E/DX2 analytically ! ! R78 R(67,71) 1.0992 calculate D2E/DX2 analytically ! ! R79 R(67,78) 1.4248 calculate D2E/DX2 analytically ! ! R80 R(68,69) 1.5307 calculate D2E/DX2 analytically ! ! R81 R(68,72) 1.0962 calculate D2E/DX2 analytically ! ! R82 R(68,80) 1.4149 calculate D2E/DX2 analytically ! ! R83 R(69,73) 1.0967 calculate D2E/DX2 analytically ! ! R84 R(76,77) 0.9749 calculate D2E/DX2 analytically ! ! R85 R(78,79) 0.9716 calculate D2E/DX2 analytically ! ! R86 R(80,81) 0.9789 calculate D2E/DX2 analytically ! ! R87 R(82,83) 1.3482 calculate D2E/DX2 analytically ! ! R88 R(82,84) 1.2105 calculate D2E/DX2 analytically ! ! R89 R(83,86) 1.4402 calculate D2E/DX2 analytically ! ! R90 R(86,87) 1.0936 calculate D2E/DX2 analytically ! ! R91 R(86,88) 1.0925 calculate D2E/DX2 analytically ! ! R92 R(86,89) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 124.818 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 124.8 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 109.9326 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 111.9411 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 111.4814 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 107.1242 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 104.8557 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 110.3426 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 111.1612 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 110.5642 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 107.7702 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 112.7841 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 107.5876 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 111.4809 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 106.3591 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.6594 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 108.3239 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 110.729 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 108.6229 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 109.3952 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 110.074 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 121.1303 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 120.5468 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 118.169 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 117.4976 calculate D2E/DX2 analytically ! ! A26 A(2,11,27) 115.7806 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.9569 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 105.6083 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 120.5317 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 120.2651 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 119.1661 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 123.3315 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 111.8223 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 105.5247 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 110.1067 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 110.1877 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 109.678 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 109.434 calculate D2E/DX2 analytically ! ! A39 A(27,23,28) 108.6002 calculate D2E/DX2 analytically ! ! A40 A(27,23,33) 113.6544 calculate D2E/DX2 analytically ! ! A41 A(27,23,39) 109.6733 calculate D2E/DX2 analytically ! ! A42 A(28,23,33) 108.2627 calculate D2E/DX2 analytically ! ! A43 A(28,23,39) 107.4312 calculate D2E/DX2 analytically ! ! A44 A(33,23,39) 109.0267 calculate D2E/DX2 analytically ! ! A45 A(25,24,32) 109.6326 calculate D2E/DX2 analytically ! ! A46 A(25,24,33) 107.0096 calculate D2E/DX2 analytically ! ! A47 A(25,24,34) 116.6824 calculate D2E/DX2 analytically ! ! A48 A(32,24,33) 110.7132 calculate D2E/DX2 analytically ! ! A49 A(32,24,34) 104.2604 calculate D2E/DX2 analytically ! ! A50 A(33,24,34) 108.531 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 108.8795 calculate D2E/DX2 analytically ! ! A52 A(24,25,29) 110.7156 calculate D2E/DX2 analytically ! ! A53 A(24,25,35) 111.0793 calculate D2E/DX2 analytically ! ! A54 A(26,25,29) 107.215 calculate D2E/DX2 analytically ! ! A55 A(26,25,35) 112.3851 calculate D2E/DX2 analytically ! ! A56 A(29,25,35) 106.488 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 112.3355 calculate D2E/DX2 analytically ! ! A58 A(25,26,30) 105.8209 calculate D2E/DX2 analytically ! ! A59 A(25,26,37) 106.9738 calculate D2E/DX2 analytically ! ! A60 A(27,26,30) 106.8363 calculate D2E/DX2 analytically ! ! A61 A(27,26,37) 112.6637 calculate D2E/DX2 analytically ! ! A62 A(30,26,37) 112.0673 calculate D2E/DX2 analytically ! ! A63 A(11,27,23) 108.1983 calculate D2E/DX2 analytically ! ! A64 A(11,27,26) 111.0898 calculate D2E/DX2 analytically ! ! A65 A(11,27,31) 108.9119 calculate D2E/DX2 analytically ! ! A66 A(23,27,26) 111.0064 calculate D2E/DX2 analytically ! ! A67 A(23,27,31) 107.8562 calculate D2E/DX2 analytically ! ! A68 A(26,27,31) 109.6911 calculate D2E/DX2 analytically ! ! A69 A(23,33,24) 116.5033 calculate D2E/DX2 analytically ! ! A70 A(24,34,46) 120.673 calculate D2E/DX2 analytically ! ! A71 A(25,35,36) 107.5537 calculate D2E/DX2 analytically ! ! A72 A(26,37,38) 111.3917 calculate D2E/DX2 analytically ! ! A73 A(23,39,40) 115.9963 calculate D2E/DX2 analytically ! ! A74 A(23,39,41) 120.7016 calculate D2E/DX2 analytically ! ! A75 A(40,39,41) 123.2714 calculate D2E/DX2 analytically ! ! A76 A(39,40,85) 110.773 calculate D2E/DX2 analytically ! ! A77 A(46,42,47) 106.9023 calculate D2E/DX2 analytically ! ! A78 A(46,42,52) 110.9405 calculate D2E/DX2 analytically ! ! A79 A(46,42,58) 113.5433 calculate D2E/DX2 analytically ! ! A80 A(47,42,52) 109.5756 calculate D2E/DX2 analytically ! ! A81 A(47,42,58) 106.1375 calculate D2E/DX2 analytically ! ! A82 A(52,42,58) 109.5462 calculate D2E/DX2 analytically ! ! A83 A(44,43,51) 110.9078 calculate D2E/DX2 analytically ! ! A84 A(44,43,52) 112.9258 calculate D2E/DX2 analytically ! ! A85 A(44,43,53) 106.2431 calculate D2E/DX2 analytically ! ! A86 A(51,43,52) 104.5794 calculate D2E/DX2 analytically ! ! A87 A(51,43,53) 110.849 calculate D2E/DX2 analytically ! ! A88 A(52,43,53) 111.4384 calculate D2E/DX2 analytically ! ! A89 A(43,44,45) 109.3943 calculate D2E/DX2 analytically ! ! A90 A(43,44,48) 107.4024 calculate D2E/DX2 analytically ! ! A91 A(43,44,54) 112.4313 calculate D2E/DX2 analytically ! ! A92 A(45,44,48) 108.8827 calculate D2E/DX2 analytically ! ! A93 A(45,44,54) 107.5952 calculate D2E/DX2 analytically ! ! A94 A(48,44,54) 111.0857 calculate D2E/DX2 analytically ! ! A95 A(44,45,46) 110.2455 calculate D2E/DX2 analytically ! ! A96 A(44,45,49) 109.8522 calculate D2E/DX2 analytically ! ! A97 A(44,45,56) 106.412 calculate D2E/DX2 analytically ! ! A98 A(46,45,49) 108.2167 calculate D2E/DX2 analytically ! ! A99 A(46,45,56) 111.6114 calculate D2E/DX2 analytically ! ! A100 A(49,45,56) 110.5025 calculate D2E/DX2 analytically ! ! A101 A(34,46,42) 109.1723 calculate D2E/DX2 analytically ! ! A102 A(34,46,45) 108.7677 calculate D2E/DX2 analytically ! ! A103 A(34,46,50) 110.2585 calculate D2E/DX2 analytically ! ! A104 A(42,46,45) 110.3333 calculate D2E/DX2 analytically ! ! A105 A(42,46,50) 108.0706 calculate D2E/DX2 analytically ! ! A106 A(45,46,50) 110.2289 calculate D2E/DX2 analytically ! ! A107 A(42,52,43) 114.1921 calculate D2E/DX2 analytically ! ! A108 A(43,53,69) 118.5908 calculate D2E/DX2 analytically ! ! A109 A(44,54,55) 107.4474 calculate D2E/DX2 analytically ! ! A110 A(45,56,57) 106.0218 calculate D2E/DX2 analytically ! ! A111 A(42,58,59) 112.5906 calculate D2E/DX2 analytically ! ! A112 A(42,58,60) 123.6706 calculate D2E/DX2 analytically ! ! A113 A(59,58,60) 123.6172 calculate D2E/DX2 analytically ! ! A114 A(58,59,61) 115.9705 calculate D2E/DX2 analytically ! ! A115 A(59,61,62) 105.1059 calculate D2E/DX2 analytically ! ! A116 A(59,61,63) 110.276 calculate D2E/DX2 analytically ! ! A117 A(59,61,64) 110.1595 calculate D2E/DX2 analytically ! ! A118 A(62,61,63) 111.0627 calculate D2E/DX2 analytically ! ! A119 A(62,61,64) 110.7911 calculate D2E/DX2 analytically ! ! A120 A(63,61,64) 109.3867 calculate D2E/DX2 analytically ! ! A121 A(69,65,70) 107.9059 calculate D2E/DX2 analytically ! ! A122 A(69,65,75) 113.301 calculate D2E/DX2 analytically ! ! A123 A(69,65,82) 109.284 calculate D2E/DX2 analytically ! ! A124 A(70,65,75) 105.7617 calculate D2E/DX2 analytically ! ! A125 A(70,65,82) 107.9804 calculate D2E/DX2 analytically ! ! A126 A(75,65,82) 112.3286 calculate D2E/DX2 analytically ! ! A127 A(67,66,74) 110.8023 calculate D2E/DX2 analytically ! ! A128 A(67,66,75) 109.2971 calculate D2E/DX2 analytically ! ! A129 A(67,66,76) 112.1356 calculate D2E/DX2 analytically ! ! A130 A(74,66,75) 108.1673 calculate D2E/DX2 analytically ! ! A131 A(74,66,76) 107.9596 calculate D2E/DX2 analytically ! ! A132 A(75,66,76) 108.3669 calculate D2E/DX2 analytically ! ! A133 A(66,67,68) 111.2578 calculate D2E/DX2 analytically ! ! A134 A(66,67,71) 108.707 calculate D2E/DX2 analytically ! ! A135 A(66,67,78) 108.3513 calculate D2E/DX2 analytically ! ! A136 A(68,67,71) 109.3298 calculate D2E/DX2 analytically ! ! A137 A(68,67,78) 109.5435 calculate D2E/DX2 analytically ! ! A138 A(71,67,78) 109.6273 calculate D2E/DX2 analytically ! ! A139 A(67,68,69) 110.2392 calculate D2E/DX2 analytically ! ! A140 A(67,68,72) 106.6248 calculate D2E/DX2 analytically ! ! A141 A(67,68,80) 111.7481 calculate D2E/DX2 analytically ! ! A142 A(69,68,72) 106.3578 calculate D2E/DX2 analytically ! ! A143 A(69,68,80) 115.7893 calculate D2E/DX2 analytically ! ! A144 A(72,68,80) 105.4111 calculate D2E/DX2 analytically ! ! A145 A(53,69,65) 107.3813 calculate D2E/DX2 analytically ! ! A146 A(53,69,68) 112.6278 calculate D2E/DX2 analytically ! ! A147 A(53,69,73) 108.8245 calculate D2E/DX2 analytically ! ! A148 A(65,69,68) 107.2148 calculate D2E/DX2 analytically ! ! A149 A(65,69,73) 110.1673 calculate D2E/DX2 analytically ! ! A150 A(68,69,73) 110.5597 calculate D2E/DX2 analytically ! ! A151 A(65,75,66) 115.3504 calculate D2E/DX2 analytically ! ! A152 A(66,76,77) 106.5652 calculate D2E/DX2 analytically ! ! A153 A(67,78,79) 106.3928 calculate D2E/DX2 analytically ! ! A154 A(68,80,81) 108.2132 calculate D2E/DX2 analytically ! ! A155 A(65,82,83) 109.9061 calculate D2E/DX2 analytically ! ! A156 A(65,82,84) 125.8209 calculate D2E/DX2 analytically ! ! A157 A(83,82,84) 124.2456 calculate D2E/DX2 analytically ! ! A158 A(82,83,86) 115.5135 calculate D2E/DX2 analytically ! ! A159 A(83,86,87) 110.4609 calculate D2E/DX2 analytically ! ! A160 A(83,86,88) 110.3644 calculate D2E/DX2 analytically ! ! A161 A(83,86,89) 105.5542 calculate D2E/DX2 analytically ! ! A162 A(87,86,88) 109.0283 calculate D2E/DX2 analytically ! ! A163 A(87,86,89) 110.6457 calculate D2E/DX2 analytically ! ! A164 A(88,86,89) 110.7603 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) -3.4473 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) -178.8551 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) 168.077 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) -7.3307 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) 12.0688 calculate D2E/DX2 analytically ! ! D6 D(16,1,10,2) -160.5344 calculate D2E/DX2 analytically ! ! D7 D(5,1,16,17) 47.6148 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,18) -130.1499 calculate D2E/DX2 analytically ! ! D9 D(10,1,16,17) -139.7804 calculate D2E/DX2 analytically ! ! D10 D(10,1,16,18) 42.4549 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 173.7834 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) 56.4522 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,12) -60.6397 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) 56.6818 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,6) -60.6494 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,12) -177.7412 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) -65.1337 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) 177.5351 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,12) 60.4432 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,1) -38.5534 calculate D2E/DX2 analytically ! ! D21 D(9,2,10,1) -159.8735 calculate D2E/DX2 analytically ! ! D22 D(11,2,10,1) 80.8951 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,27) -170.5341 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,27) -48.4458 calculate D2E/DX2 analytically ! ! D25 D(10,2,11,27) 67.4496 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) -46.8781 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 71.516 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -167.6917 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,5) 70.5655 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,7) -171.0405 calculate D2E/DX2 analytically ! ! D31 D(6,3,4,14) -50.2481 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -173.1861 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) -54.7921 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,14) 66.0002 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) -39.9395 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 85.1404 calculate D2E/DX2 analytically ! ! D37 D(6,3,12,13) -157.8631 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) 21.8526 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) -162.6335 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) -96.3559 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,8) 79.158 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,1) 143.4701 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,8) -41.016 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) -52.2514 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,15) -173.2217 calculate D2E/DX2 analytically ! ! D46 D(7,4,14,15) 67.4967 calculate D2E/DX2 analytically ! ! D47 D(2,11,27,23) 117.4475 calculate D2E/DX2 analytically ! ! D48 D(2,11,27,26) -120.4643 calculate D2E/DX2 analytically ! ! D49 D(2,11,27,31) 0.4581 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,19) 18.065 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) -164.1459 calculate D2E/DX2 analytically ! ! D52 D(16,17,19,20) 25.1404 calculate D2E/DX2 analytically ! ! D53 D(16,17,19,21) 144.9449 calculate D2E/DX2 analytically ! ! D54 D(16,17,19,22) -97.0582 calculate D2E/DX2 analytically ! ! D55 D(28,23,27,11) -166.1044 calculate D2E/DX2 analytically ! ! D56 D(28,23,27,26) 71.7564 calculate D2E/DX2 analytically ! ! D57 D(28,23,27,31) -48.436 calculate D2E/DX2 analytically ! ! D58 D(33,23,27,11) 73.3394 calculate D2E/DX2 analytically ! ! D59 D(33,23,27,26) -48.7999 calculate D2E/DX2 analytically ! ! D60 D(33,23,27,31) -168.9923 calculate D2E/DX2 analytically ! ! D61 D(39,23,27,11) -48.976 calculate D2E/DX2 analytically ! ! D62 D(39,23,27,26) -171.1152 calculate D2E/DX2 analytically ! ! D63 D(39,23,27,31) 68.6923 calculate D2E/DX2 analytically ! ! D64 D(27,23,33,24) 1.9275 calculate D2E/DX2 analytically ! ! D65 D(28,23,33,24) -118.8186 calculate D2E/DX2 analytically ! ! D66 D(39,23,33,24) 124.5994 calculate D2E/DX2 analytically ! ! D67 D(27,23,39,40) 120.5231 calculate D2E/DX2 analytically ! ! D68 D(27,23,39,41) -57.5232 calculate D2E/DX2 analytically ! ! D69 D(28,23,39,40) -121.6179 calculate D2E/DX2 analytically ! ! D70 D(28,23,39,41) 60.3357 calculate D2E/DX2 analytically ! ! D71 D(33,23,39,40) -4.507 calculate D2E/DX2 analytically ! ! D72 D(33,23,39,41) 177.4467 calculate D2E/DX2 analytically ! ! D73 D(32,24,25,26) 53.2725 calculate D2E/DX2 analytically ! ! D74 D(32,24,25,29) -64.3557 calculate D2E/DX2 analytically ! ! D75 D(32,24,25,35) 177.5474 calculate D2E/DX2 analytically ! ! D76 D(33,24,25,26) -66.8484 calculate D2E/DX2 analytically ! ! D77 D(33,24,25,29) 175.5233 calculate D2E/DX2 analytically ! ! D78 D(33,24,25,35) 57.4264 calculate D2E/DX2 analytically ! ! D79 D(34,24,25,26) 171.4355 calculate D2E/DX2 analytically ! ! D80 D(34,24,25,29) 53.8073 calculate D2E/DX2 analytically ! ! D81 D(34,24,25,35) -64.2896 calculate D2E/DX2 analytically ! ! D82 D(25,24,33,23) 56.6749 calculate D2E/DX2 analytically ! ! D83 D(32,24,33,23) -62.7522 calculate D2E/DX2 analytically ! ! D84 D(34,24,33,23) -176.6121 calculate D2E/DX2 analytically ! ! D85 D(25,24,34,46) 79.6722 calculate D2E/DX2 analytically ! ! D86 D(32,24,34,46) -159.2822 calculate D2E/DX2 analytically ! ! D87 D(33,24,34,46) -41.2423 calculate D2E/DX2 analytically ! ! D88 D(24,25,26,27) 19.9056 calculate D2E/DX2 analytically ! ! D89 D(24,25,26,30) 136.1296 calculate D2E/DX2 analytically ! ! D90 D(24,25,26,37) -104.2162 calculate D2E/DX2 analytically ! ! D91 D(29,25,26,27) 139.7292 calculate D2E/DX2 analytically ! ! D92 D(29,25,26,30) -104.0468 calculate D2E/DX2 analytically ! ! D93 D(29,25,26,37) 15.6074 calculate D2E/DX2 analytically ! ! D94 D(35,25,26,27) -103.5943 calculate D2E/DX2 analytically ! ! D95 D(35,25,26,30) 12.6297 calculate D2E/DX2 analytically ! ! D96 D(35,25,26,37) 132.2839 calculate D2E/DX2 analytically ! ! D97 D(24,25,35,36) -46.5478 calculate D2E/DX2 analytically ! ! D98 D(26,25,35,36) 75.7149 calculate D2E/DX2 analytically ! ! D99 D(29,25,35,36) -167.1745 calculate D2E/DX2 analytically ! ! D100 D(25,26,27,11) -85.4484 calculate D2E/DX2 analytically ! ! D101 D(25,26,27,23) 34.9925 calculate D2E/DX2 analytically ! ! D102 D(25,26,27,31) 154.0889 calculate D2E/DX2 analytically ! ! D103 D(30,26,27,11) 158.9398 calculate D2E/DX2 analytically ! ! D104 D(30,26,27,23) -80.6193 calculate D2E/DX2 analytically ! ! D105 D(30,26,27,31) 38.4771 calculate D2E/DX2 analytically ! ! D106 D(37,26,27,11) 35.4544 calculate D2E/DX2 analytically ! ! D107 D(37,26,27,23) 155.8953 calculate D2E/DX2 analytically ! ! D108 D(37,26,27,31) -85.0083 calculate D2E/DX2 analytically ! ! D109 D(25,26,37,38) -168.5091 calculate D2E/DX2 analytically ! ! D110 D(27,26,37,38) 67.5705 calculate D2E/DX2 analytically ! ! D111 D(30,26,37,38) -52.9577 calculate D2E/DX2 analytically ! ! D112 D(24,34,46,42) 130.5564 calculate D2E/DX2 analytically ! ! D113 D(24,34,46,45) -109.0 calculate D2E/DX2 analytically ! ! D114 D(24,34,46,50) 11.9763 calculate D2E/DX2 analytically ! ! D115 D(23,39,40,85) 7.121 calculate D2E/DX2 analytically ! ! D116 D(41,39,40,85) -174.8882 calculate D2E/DX2 analytically ! ! D117 D(47,42,46,34) -154.5357 calculate D2E/DX2 analytically ! ! D118 D(47,42,46,45) 85.9852 calculate D2E/DX2 analytically ! ! D119 D(47,42,46,50) -34.5982 calculate D2E/DX2 analytically ! ! D120 D(52,42,46,34) 86.0433 calculate D2E/DX2 analytically ! ! D121 D(52,42,46,45) -33.4358 calculate D2E/DX2 analytically ! ! D122 D(52,42,46,50) -154.0192 calculate D2E/DX2 analytically ! ! D123 D(58,42,46,34) -37.8391 calculate D2E/DX2 analytically ! ! D124 D(58,42,46,45) -157.3181 calculate D2E/DX2 analytically ! ! D125 D(58,42,46,50) 82.0985 calculate D2E/DX2 analytically ! ! D126 D(46,42,52,43) 67.0194 calculate D2E/DX2 analytically ! ! D127 D(47,42,52,43) -50.7866 calculate D2E/DX2 analytically ! ! D128 D(58,42,52,43) -166.8447 calculate D2E/DX2 analytically ! ! D129 D(46,42,58,59) 139.1136 calculate D2E/DX2 analytically ! ! D130 D(46,42,58,60) -44.7729 calculate D2E/DX2 analytically ! ! D131 D(47,42,58,59) -103.743 calculate D2E/DX2 analytically ! ! D132 D(47,42,58,60) 72.3705 calculate D2E/DX2 analytically ! ! D133 D(52,42,58,59) 14.4763 calculate D2E/DX2 analytically ! ! D134 D(52,42,58,60) -169.4102 calculate D2E/DX2 analytically ! ! D135 D(51,43,44,45) 84.6091 calculate D2E/DX2 analytically ! ! D136 D(51,43,44,48) -33.4187 calculate D2E/DX2 analytically ! ! D137 D(51,43,44,54) -155.9166 calculate D2E/DX2 analytically ! ! D138 D(52,43,44,45) -32.401 calculate D2E/DX2 analytically ! ! D139 D(52,43,44,48) -150.4287 calculate D2E/DX2 analytically ! ! D140 D(52,43,44,54) 87.0734 calculate D2E/DX2 analytically ! ! D141 D(53,43,44,45) -154.8515 calculate D2E/DX2 analytically ! ! D142 D(53,43,44,48) 87.1208 calculate D2E/DX2 analytically ! ! D143 D(53,43,44,54) -35.3771 calculate D2E/DX2 analytically ! ! D144 D(44,43,52,42) -31.0542 calculate D2E/DX2 analytically ! ! D145 D(51,43,52,42) -151.7427 calculate D2E/DX2 analytically ! ! D146 D(53,43,52,42) 88.4414 calculate D2E/DX2 analytically ! ! D147 D(44,43,53,69) -152.7622 calculate D2E/DX2 analytically ! ! D148 D(51,43,53,69) -32.1848 calculate D2E/DX2 analytically ! ! D149 D(52,43,53,69) 83.8506 calculate D2E/DX2 analytically ! ! D150 D(43,44,45,46) 61.1894 calculate D2E/DX2 analytically ! ! D151 D(43,44,45,49) -179.6397 calculate D2E/DX2 analytically ! ! D152 D(43,44,45,56) -60.0003 calculate D2E/DX2 analytically ! ! D153 D(48,44,45,46) 178.2879 calculate D2E/DX2 analytically ! ! D154 D(48,44,45,49) -62.5413 calculate D2E/DX2 analytically ! ! D155 D(48,44,45,56) 57.0982 calculate D2E/DX2 analytically ! ! D156 D(54,44,45,46) -61.2241 calculate D2E/DX2 analytically ! ! D157 D(54,44,45,49) 57.9468 calculate D2E/DX2 analytically ! ! D158 D(54,44,45,56) 177.5862 calculate D2E/DX2 analytically ! ! D159 D(43,44,54,55) 49.1087 calculate D2E/DX2 analytically ! ! D160 D(45,44,54,55) 169.6256 calculate D2E/DX2 analytically ! ! D161 D(48,44,54,55) -71.286 calculate D2E/DX2 analytically ! ! D162 D(44,45,46,34) -147.2312 calculate D2E/DX2 analytically ! ! D163 D(44,45,46,42) -27.5073 calculate D2E/DX2 analytically ! ! D164 D(44,45,46,50) 91.7743 calculate D2E/DX2 analytically ! ! D165 D(49,45,46,34) 92.6073 calculate D2E/DX2 analytically ! ! D166 D(49,45,46,42) -147.6688 calculate D2E/DX2 analytically ! ! D167 D(49,45,46,50) -28.3871 calculate D2E/DX2 analytically ! ! D168 D(56,45,46,34) -29.1947 calculate D2E/DX2 analytically ! ! D169 D(56,45,46,42) 90.5291 calculate D2E/DX2 analytically ! ! D170 D(56,45,46,50) -150.1892 calculate D2E/DX2 analytically ! ! D171 D(44,45,56,57) 146.7009 calculate D2E/DX2 analytically ! ! D172 D(46,45,56,57) 26.3892 calculate D2E/DX2 analytically ! ! D173 D(49,45,56,57) -94.0833 calculate D2E/DX2 analytically ! ! D174 D(43,53,69,65) 156.6525 calculate D2E/DX2 analytically ! ! D175 D(43,53,69,68) -85.543 calculate D2E/DX2 analytically ! ! D176 D(43,53,69,73) 37.4181 calculate D2E/DX2 analytically ! ! D177 D(42,58,59,61) 176.8427 calculate D2E/DX2 analytically ! ! D178 D(60,58,59,61) 0.7268 calculate D2E/DX2 analytically ! ! D179 D(58,59,61,62) -178.4164 calculate D2E/DX2 analytically ! ! D180 D(58,59,61,63) -58.6434 calculate D2E/DX2 analytically ! ! D181 D(58,59,61,64) 62.1932 calculate D2E/DX2 analytically ! ! D182 D(70,65,69,53) -146.8453 calculate D2E/DX2 analytically ! ! D183 D(70,65,69,68) 91.8865 calculate D2E/DX2 analytically ! ! D184 D(70,65,69,73) -28.4755 calculate D2E/DX2 analytically ! ! D185 D(75,65,69,53) 96.4129 calculate D2E/DX2 analytically ! ! D186 D(75,65,69,68) -24.8554 calculate D2E/DX2 analytically ! ! D187 D(75,65,69,73) -145.2174 calculate D2E/DX2 analytically ! ! D188 D(82,65,69,53) -29.6686 calculate D2E/DX2 analytically ! ! D189 D(82,65,69,68) -150.9368 calculate D2E/DX2 analytically ! ! D190 D(82,65,69,73) 88.7011 calculate D2E/DX2 analytically ! ! D191 D(69,65,75,66) -39.2312 calculate D2E/DX2 analytically ! ! D192 D(70,65,75,66) -157.2264 calculate D2E/DX2 analytically ! ! D193 D(82,65,75,66) 85.2138 calculate D2E/DX2 analytically ! ! D194 D(69,65,82,83) -80.4633 calculate D2E/DX2 analytically ! ! D195 D(69,65,82,84) 97.695 calculate D2E/DX2 analytically ! ! D196 D(70,65,82,83) 36.6663 calculate D2E/DX2 analytically ! ! D197 D(70,65,82,84) -145.1753 calculate D2E/DX2 analytically ! ! D198 D(75,65,82,83) 152.8996 calculate D2E/DX2 analytically ! ! D199 D(75,65,82,84) -28.9421 calculate D2E/DX2 analytically ! ! D200 D(74,66,67,68) 97.7985 calculate D2E/DX2 analytically ! ! D201 D(74,66,67,71) -22.6468 calculate D2E/DX2 analytically ! ! D202 D(74,66,67,78) -141.7222 calculate D2E/DX2 analytically ! ! D203 D(75,66,67,68) -21.3064 calculate D2E/DX2 analytically ! ! D204 D(75,66,67,71) -141.7517 calculate D2E/DX2 analytically ! ! D205 D(75,66,67,78) 99.1729 calculate D2E/DX2 analytically ! ! D206 D(76,66,67,68) -141.4952 calculate D2E/DX2 analytically ! ! D207 D(76,66,67,71) 98.0594 calculate D2E/DX2 analytically ! ! D208 D(76,66,67,78) -21.016 calculate D2E/DX2 analytically ! ! D209 D(67,66,75,65) 64.6374 calculate D2E/DX2 analytically ! ! D210 D(74,66,75,65) -56.0881 calculate D2E/DX2 analytically ! ! D211 D(76,66,75,65) -172.8891 calculate D2E/DX2 analytically ! ! D212 D(67,66,76,77) 34.1099 calculate D2E/DX2 analytically ! ! D213 D(74,66,76,77) 156.4469 calculate D2E/DX2 analytically ! ! D214 D(75,66,76,77) -86.6184 calculate D2E/DX2 analytically ! ! D215 D(66,67,68,69) -39.469 calculate D2E/DX2 analytically ! ! D216 D(66,67,68,72) 75.5775 calculate D2E/DX2 analytically ! ! D217 D(66,67,68,80) -169.733 calculate D2E/DX2 analytically ! ! D218 D(71,67,68,69) 80.6084 calculate D2E/DX2 analytically ! ! D219 D(71,67,68,72) -164.3451 calculate D2E/DX2 analytically ! ! D220 D(71,67,68,80) -49.6556 calculate D2E/DX2 analytically ! ! D221 D(78,67,68,69) -159.2429 calculate D2E/DX2 analytically ! ! D222 D(78,67,68,72) -44.1964 calculate D2E/DX2 analytically ! ! D223 D(78,67,68,80) 70.4931 calculate D2E/DX2 analytically ! ! D224 D(66,67,78,79) -162.0383 calculate D2E/DX2 analytically ! ! D225 D(68,67,78,79) -40.4984 calculate D2E/DX2 analytically ! ! D226 D(71,67,78,79) 79.4685 calculate D2E/DX2 analytically ! ! D227 D(67,68,69,53) -54.2687 calculate D2E/DX2 analytically ! ! D228 D(67,68,69,65) 63.6339 calculate D2E/DX2 analytically ! ! D229 D(67,68,69,73) -176.254 calculate D2E/DX2 analytically ! ! D230 D(72,68,69,53) -169.4837 calculate D2E/DX2 analytically ! ! D231 D(72,68,69,65) -51.5811 calculate D2E/DX2 analytically ! ! D232 D(72,68,69,73) 68.531 calculate D2E/DX2 analytically ! ! D233 D(80,68,69,53) 73.8102 calculate D2E/DX2 analytically ! ! D234 D(80,68,69,65) -168.2872 calculate D2E/DX2 analytically ! ! D235 D(80,68,69,73) -48.175 calculate D2E/DX2 analytically ! ! D236 D(67,68,80,81) 66.7922 calculate D2E/DX2 analytically ! ! D237 D(69,68,80,81) -60.5377 calculate D2E/DX2 analytically ! ! D238 D(72,68,80,81) -177.7732 calculate D2E/DX2 analytically ! ! D239 D(65,82,83,86) 177.0693 calculate D2E/DX2 analytically ! ! D240 D(84,82,83,86) -1.1242 calculate D2E/DX2 analytically ! ! D241 D(82,83,86,87) -60.8007 calculate D2E/DX2 analytically ! ! D242 D(82,83,86,88) 59.842 calculate D2E/DX2 analytically ! ! D243 D(82,83,86,89) 179.5633 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 Thu Mar 27 14:55:17 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 C27H38O24 Framework group C1[X(C27H38O24)] Deg. of freedom 261 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.882683 -0.446509 -0.243675 2 6 0 5.432624 0.586711 1.356523 3 6 0 5.620648 1.880528 0.564987 4 6 0 5.662964 1.589853 -0.940221 5 6 0 6.583228 0.435089 -1.205603 6 1 0 6.589430 2.307303 0.847091 7 1 0 4.645715 1.312941 -1.269094 8 1 0 6.942785 0.289253 -2.218236 9 1 0 5.508135 0.752626 2.434270 10 8 0 6.456441 -0.360432 1.059815 11 8 0 4.156948 0.078789 1.026175 12 8 0 4.646971 2.860665 0.876758 13 1 0 3.790416 2.411118 0.977052 14 8 0 6.114946 2.728195 -1.659584 15 1 0 5.551292 3.464481 -1.365432 16 6 0 7.576634 -1.758740 -0.469728 17 8 0 8.684817 -1.822575 -1.221928 18 8 0 7.115769 -2.784195 -0.004751 19 6 0 9.491138 -0.674414 -1.540744 20 1 0 9.385341 0.115385 -0.794929 21 1 0 10.520293 -1.037002 -1.561939 22 1 0 9.221264 -0.287814 -2.527196 23 6 0 2.426168 -0.584145 2.569209 24 6 0 1.451320 -0.840242 0.346846 25 6 0 1.986585 -2.271940 0.323315 26 6 0 3.419019 -2.285054 0.937945 27 6 0 3.697212 -1.025863 1.825002 28 1 0 2.211023 -1.315650 3.359836 29 1 0 2.071858 -2.635662 -0.702892 30 1 0 3.450858 -3.159466 1.606452 31 1 0 4.458253 -1.263104 2.573023 32 1 0 2.169595 -0.171358 -0.136018 33 8 0 1.271066 -0.481996 1.724900 34 8 0 0.246215 -0.605797 -0.336873 35 8 0 1.101088 -3.160272 0.994220 36 1 0 0.852045 -2.745095 1.836447 37 8 0 4.320810 -2.404375 -0.128489 38 1 0 5.226525 -2.600482 0.189624 39 6 0 2.670670 0.773781 3.251531 40 8 0 1.865842 1.769421 2.877328 41 8 0 3.570344 0.911396 4.049138 42 6 0 -1.972785 0.261396 0.153753 43 6 0 -3.573592 -0.819991 -1.258820 44 6 0 -3.136089 -2.098958 -0.507713 45 6 0 -1.610461 -2.178590 -0.487422 46 6 0 -1.015707 -0.947247 0.262428 47 1 0 -2.699908 0.167581 0.971839 48 1 0 -3.529983 -2.959866 -1.067098 49 1 0 -1.292168 -3.086027 0.037819 50 1 0 -0.881741 -1.177776 1.316927 51 1 0 -3.607395 -0.993397 -2.337456 52 8 0 -2.658157 0.258249 -1.097732 53 8 0 -4.848304 -0.490222 -0.764692 54 8 0 -3.584169 -2.116416 0.837547 55 1 0 -4.533869 -1.899395 0.831929 56 8 0 -1.193392 -2.216624 -1.841495 57 1 0 -0.341813 -1.747548 -1.873405 58 6 0 -1.281287 1.605832 0.353381 59 8 0 -1.718214 2.539395 -0.497755 60 8 0 -0.477087 1.824823 1.236838 61 6 0 -1.162873 3.860393 -0.326460 62 1 0 -1.654388 4.474815 -1.079696 63 1 0 -1.371308 4.231068 0.679538 64 1 0 -0.082816 3.838605 -0.488308 65 6 0 -7.197037 -0.047597 -1.114971 66 6 0 -6.735701 1.490329 0.689146 67 6 0 -5.613161 2.231228 -0.089427 68 6 0 -5.535765 1.750965 -1.546728 69 6 0 -5.750264 0.237023 -1.617443 70 1 0 -7.861508 -0.046626 -1.984520 71 1 0 -4.652389 2.038531 0.408697 72 1 0 -6.382178 2.207613 -2.072819 73 1 0 -5.630227 -0.121304 -2.646992 74 1 0 -6.323503 0.661063 1.268789 75 8 0 -7.694345 0.950803 -0.251636 76 8 0 -7.402331 2.324730 1.557118 77 1 0 -7.428035 3.202656 1.134098 78 8 0 -5.894817 3.627596 -0.062102 79 1 0 -5.367550 4.027662 -0.773459 80 8 0 -4.379462 2.239976 -2.199153 81 1 0 -3.595574 1.827685 -1.782365 82 6 0 -7.247910 -1.444455 -0.481437 83 8 0 -7.347868 -2.382171 -1.445009 84 8 0 -7.174359 -1.688804 0.701909 85 1 0 1.150277 1.437161 2.285530 86 6 0 -7.338507 -3.747133 -0.985632 87 1 0 -6.402317 -3.969147 -0.465906 88 1 0 -8.174543 -3.925007 -0.305146 89 1 0 -7.434092 -4.358187 -1.883057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1231344 0.0245156 0.0229070 Leave Link 202 at Thu Mar 27 14:55:17 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. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7851.1854761153 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= 89 NActive= 89 NUniq= 89 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 Thu Mar 27 14:55:17 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= 841 RedAO= T EigKep= 1.01D-03 NBF= 841 NBsUse= 841 1.00D-06 EigRej= -1.00D+00 NBFU= 841 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= 752 752 752 752 752 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Thu Mar 27 14:55:23 2014, MaxMem= 1048576000 cpu: 43.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 27 14:55:23 2014, MaxMem= 1048576000 cpu: 2.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4b_B3LYP_631g2_Opt_S0_NoSymm_Geom9-224055/Gau-6458.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 Thu Mar 27 14:55:28 2014, MaxMem= 1048576000 cpu: 39.3 (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= 2152345 IEndB= 2152345 NGot= 1048576000 MDV= 1047148418 LenX= 1047148418 LenY= 1046440296 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= 660000000 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= -2856.96943866113 DIIS: error= 1.87D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96943866113 IErMin= 1 ErrMin= 1.87D-08 ErrMax= 1.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-12 BMatP= 1.58D-12 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=4.05D-09 MaxDP=5.34D-07 OVMax= 1.22D-06 SCF Done: E(RB3LYP) = -2856.96943866 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0086 KE= 2.832505166672D+03 PE=-2.239399626862D+04 EE= 8.853336187174D+03 Leave Link 502 at Thu Mar 27 14:56:14 2014, MaxMem= 1048576000 cpu: 369.5 (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: 1 841 NBasis= 841 NAE= 196 NBE= 196 NFC= 0 NFV= 0 NROrb= 841 NOA= 196 NOB= 196 NVA= 645 NVB= 645 Leave Link 801 at Thu Mar 27 14:56:14 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1101.exe) Using compressed storage, NAtomX= 89. Will process 90 centers per pass. Leave Link 1101 at Thu Mar 27 14:56:20 2014, MaxMem= 1048576000 cpu: 44.5 (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 Thu Mar 27 14:56:20 2014, MaxMem= 1048576000 cpu: 2.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 89. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1048575184. G2DrvN: will do 90 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 Thu Mar 27 15:28:02 2014, MaxMem= 1048576000 cpu: 15181.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111111111111111111111 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= 1048574265 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= 660000000 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 270 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 270 vectors produced by pass 0 Test12= 1.26D-13 1.00D-09 XBig12= 2.36D+02 4.69D+00. AX will form 72 AO Fock derivatives at one time. 267 vectors produced by pass 1 Test12= 1.26D-13 1.00D-09 XBig12= 5.37D+01 1.86D+00. 267 vectors produced by pass 2 Test12= 1.26D-13 1.00D-09 XBig12= 4.50D-01 5.02D-02. 267 vectors produced by pass 3 Test12= 1.26D-13 1.00D-09 XBig12= 1.78D-03 4.18D-03. 267 vectors produced by pass 4 Test12= 1.26D-13 1.00D-09 XBig12= 3.18D-06 1.47D-04. 236 vectors produced by pass 5 Test12= 1.26D-13 1.00D-09 XBig12= 3.36D-09 3.36D-06. 14 vectors produced by pass 6 Test12= 1.26D-13 1.00D-09 XBig12= 2.96D-12 9.80D-08. 3 vectors produced by pass 7 Test12= 1.26D-13 1.00D-09 XBig12= 2.66D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 1591 with 270 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 348.90 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 Thu Mar 27 17:46:10 2014, MaxMem= 1048576000 cpu: 66158.8 (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 -- -19.22736 -19.21576 -19.20942 -19.20741 -19.20186 Alpha occ. eigenvalues -- -19.19850 -19.19668 -19.19654 -19.19156 -19.19156 Alpha occ. eigenvalues -- -19.17267 -19.17096 -19.16909 -19.16361 -19.16287 Alpha occ. eigenvalues -- -19.16053 -19.15876 -19.15670 -19.15216 -19.15193 Alpha occ. eigenvalues -- -19.15133 -19.14735 -19.14700 -19.14468 -10.35116 Alpha occ. eigenvalues -- -10.34620 -10.33135 -10.32788 -10.31770 -10.31588 Alpha occ. eigenvalues -- -10.31042 -10.28551 -10.28319 -10.28058 -10.27931 Alpha occ. eigenvalues -- -10.27637 -10.27070 -10.26949 -10.26687 -10.26503 Alpha occ. eigenvalues -- -10.26403 -10.25966 -10.25899 -10.25847 -10.25689 Alpha occ. eigenvalues -- -10.25573 -10.25361 -10.25079 -10.25042 -10.24546 Alpha occ. eigenvalues -- -10.21663 -1.13956 -1.12785 -1.12149 -1.11892 Alpha occ. eigenvalues -- -1.11233 -1.10694 -1.10176 -1.07344 -1.06403 Alpha occ. eigenvalues -- -1.05641 -1.04965 -1.04828 -1.04476 -1.04392 Alpha occ. eigenvalues -- -1.04017 -1.03986 -1.03711 -1.02897 -1.02756 Alpha occ. eigenvalues -- -1.02666 -1.02252 -1.02146 -1.02014 -1.00542 Alpha occ. eigenvalues -- -0.82669 -0.82283 -0.82135 -0.81084 -0.78627 Alpha occ. eigenvalues -- -0.78170 -0.77921 -0.77447 -0.75199 -0.75029 Alpha occ. eigenvalues -- -0.73523 -0.70022 -0.69779 -0.68769 -0.67939 Alpha occ. eigenvalues -- -0.67451 -0.67140 -0.65599 -0.64273 -0.62396 Alpha occ. eigenvalues -- -0.61379 -0.60841 -0.60653 -0.60229 -0.59276 Alpha occ. eigenvalues -- -0.58225 -0.57827 -0.57125 -0.56806 -0.56655 Alpha occ. eigenvalues -- -0.56272 -0.55763 -0.55592 -0.54694 -0.54330 Alpha occ. eigenvalues -- -0.53834 -0.53376 -0.52991 -0.52540 -0.52348 Alpha occ. eigenvalues -- -0.51585 -0.51305 -0.50830 -0.50617 -0.50410 Alpha occ. eigenvalues -- -0.50267 -0.50123 -0.49770 -0.49571 -0.49330 Alpha occ. eigenvalues -- -0.49224 -0.48846 -0.48747 -0.48084 -0.47903 Alpha occ. eigenvalues -- -0.47590 -0.46258 -0.46030 -0.45588 -0.45332 Alpha occ. eigenvalues -- -0.45020 -0.44770 -0.44531 -0.44324 -0.44057 Alpha occ. eigenvalues -- -0.43743 -0.43271 -0.42890 -0.42708 -0.42455 Alpha occ. eigenvalues -- -0.42433 -0.42199 -0.41822 -0.41636 -0.41276 Alpha occ. eigenvalues -- -0.41022 -0.40814 -0.39740 -0.39479 -0.38880 Alpha occ. eigenvalues -- -0.38590 -0.38370 -0.37656 -0.37505 -0.37161 Alpha occ. eigenvalues -- -0.36984 -0.36937 -0.36736 -0.36095 -0.35793 Alpha occ. eigenvalues -- -0.35640 -0.35516 -0.34838 -0.34707 -0.34119 Alpha occ. eigenvalues -- -0.34005 -0.33491 -0.33338 -0.32574 -0.32421 Alpha occ. eigenvalues -- -0.32340 -0.31926 -0.31798 -0.31714 -0.31440 Alpha occ. eigenvalues -- -0.31002 -0.30844 -0.30798 -0.29988 -0.29948 Alpha occ. eigenvalues -- -0.29737 -0.28835 -0.28373 -0.28113 -0.27967 Alpha occ. eigenvalues -- -0.27385 -0.27326 -0.26690 -0.26555 -0.25797 Alpha occ. eigenvalues -- -0.25454 Alpha virt. eigenvalues -- -0.05222 -0.02278 -0.00603 -0.00524 0.02973 Alpha virt. eigenvalues -- 0.03377 0.04263 0.05030 0.05793 0.06250 Alpha virt. eigenvalues -- 0.06885 0.07195 0.07558 0.08127 0.08190 Alpha virt. eigenvalues -- 0.08846 0.09291 0.09506 0.09828 0.10085 Alpha virt. eigenvalues -- 0.10160 0.10409 0.10823 0.10909 0.11100 Alpha virt. eigenvalues -- 0.11752 0.12292 0.12478 0.12883 0.13006 Alpha virt. eigenvalues -- 0.13154 0.13314 0.13819 0.14185 0.14479 Alpha virt. eigenvalues -- 0.14580 0.14750 0.15021 0.15031 0.15202 Alpha virt. eigenvalues -- 0.15347 0.15571 0.15848 0.15952 0.16091 Alpha virt. eigenvalues -- 0.16423 0.16529 0.17145 0.17493 0.17558 Alpha virt. eigenvalues -- 0.17739 0.17997 0.18790 0.19078 0.19435 Alpha virt. eigenvalues -- 0.19657 0.19788 0.20223 0.20501 0.20865 Alpha virt. eigenvalues -- 0.21028 0.21580 0.21813 0.21864 0.22520 Alpha virt. eigenvalues -- 0.22552 0.22680 0.23401 0.23736 0.24588 Alpha virt. eigenvalues -- 0.25066 0.25319 0.25493 0.26454 0.26981 Alpha virt. eigenvalues -- 0.27603 0.28219 0.28367 0.29298 0.29487 Alpha virt. eigenvalues -- 0.30449 0.31075 0.31639 0.31783 0.32754 Alpha virt. eigenvalues -- 0.32971 0.33500 0.34244 0.34598 0.35421 Alpha virt. eigenvalues -- 0.35875 0.36725 0.37782 0.38857 0.39476 Alpha virt. eigenvalues -- 0.39761 0.42178 0.46259 0.47196 0.48395 Alpha virt. eigenvalues -- 0.48913 0.49430 0.49560 0.49801 0.50044 Alpha virt. eigenvalues -- 0.50230 0.50903 0.51243 0.51427 0.51912 Alpha virt. eigenvalues -- 0.52048 0.52580 0.53146 0.53423 0.53838 Alpha virt. eigenvalues -- 0.54137 0.54384 0.54748 0.54884 0.55762 Alpha virt. eigenvalues -- 0.55990 0.56196 0.56395 0.56959 0.57059 Alpha virt. eigenvalues -- 0.57516 0.57730 0.58106 0.58417 0.58577 Alpha virt. eigenvalues -- 0.58771 0.59009 0.59459 0.59747 0.60287 Alpha virt. eigenvalues -- 0.60604 0.61452 0.61532 0.62308 0.62578 Alpha virt. eigenvalues -- 0.62651 0.62701 0.64009 0.64107 0.64523 Alpha virt. eigenvalues -- 0.64748 0.65285 0.66106 0.66205 0.66272 Alpha virt. eigenvalues -- 0.67250 0.67832 0.68462 0.68908 0.69138 Alpha virt. eigenvalues -- 0.69477 0.69783 0.70702 0.70871 0.71388 Alpha virt. eigenvalues -- 0.71759 0.72158 0.72465 0.73415 0.73506 Alpha virt. eigenvalues -- 0.74032 0.74354 0.74915 0.75407 0.75651 Alpha virt. eigenvalues -- 0.75904 0.76237 0.77417 0.77807 0.78118 Alpha virt. eigenvalues -- 0.78604 0.79038 0.79263 0.79537 0.79643 Alpha virt. eigenvalues -- 0.80072 0.80230 0.80682 0.81817 0.82054 Alpha virt. eigenvalues -- 0.82232 0.82544 0.82741 0.83118 0.83512 Alpha virt. eigenvalues -- 0.83696 0.84139 0.84381 0.84812 0.84842 Alpha virt. eigenvalues -- 0.85091 0.85275 0.85568 0.85941 0.86303 Alpha virt. eigenvalues -- 0.86550 0.86907 0.87588 0.87797 0.88470 Alpha virt. eigenvalues -- 0.88985 0.89048 0.89462 0.89950 0.90084 Alpha virt. eigenvalues -- 0.90306 0.90639 0.90843 0.91243 0.91862 Alpha virt. eigenvalues -- 0.91989 0.92735 0.93188 0.93625 0.94386 Alpha virt. eigenvalues -- 0.94812 0.95074 0.95659 0.95909 0.96302 Alpha virt. eigenvalues -- 0.96621 0.96966 0.97336 0.97711 0.98119 Alpha virt. eigenvalues -- 0.98617 0.98830 0.99865 1.00533 1.00638 Alpha virt. eigenvalues -- 1.01297 1.01768 1.01837 1.02139 1.02867 Alpha virt. eigenvalues -- 1.03370 1.04046 1.04544 1.04673 1.05198 Alpha virt. eigenvalues -- 1.05498 1.05847 1.06144 1.06882 1.07498 Alpha virt. eigenvalues -- 1.07768 1.08209 1.08332 1.09086 1.09254 Alpha virt. eigenvalues -- 1.09913 1.10241 1.10564 1.11011 1.11910 Alpha virt. eigenvalues -- 1.12184 1.12659 1.13020 1.13838 1.14286 Alpha virt. eigenvalues -- 1.15138 1.15483 1.15701 1.15826 1.16652 Alpha virt. eigenvalues -- 1.17441 1.17723 1.18104 1.19359 1.19871 Alpha virt. eigenvalues -- 1.20117 1.20960 1.21330 1.22908 1.23115 Alpha virt. eigenvalues -- 1.23615 1.24045 1.24690 1.25478 1.25876 Alpha virt. eigenvalues -- 1.26594 1.27791 1.28208 1.29478 1.30101 Alpha virt. eigenvalues -- 1.30406 1.31397 1.31771 1.31971 1.32732 Alpha virt. eigenvalues -- 1.33449 1.33787 1.34649 1.35514 1.36077 Alpha virt. eigenvalues -- 1.36875 1.36971 1.37576 1.37780 1.38229 Alpha virt. eigenvalues -- 1.38822 1.39172 1.39363 1.40471 1.40677 Alpha virt. eigenvalues -- 1.40948 1.41559 1.41701 1.42962 1.43490 Alpha virt. eigenvalues -- 1.43997 1.44400 1.45689 1.47257 1.47760 Alpha virt. eigenvalues -- 1.48328 1.48847 1.48929 1.49962 1.50278 Alpha virt. eigenvalues -- 1.50695 1.51187 1.51526 1.53371 1.53670 Alpha virt. eigenvalues -- 1.54992 1.55763 1.56397 1.57094 1.58410 Alpha virt. eigenvalues -- 1.58696 1.58904 1.59274 1.59950 1.60389 Alpha virt. eigenvalues -- 1.60732 1.60811 1.61848 1.62223 1.62964 Alpha virt. eigenvalues -- 1.63364 1.64241 1.64807 1.65127 1.65818 Alpha virt. eigenvalues -- 1.66363 1.66840 1.67389 1.67909 1.68272 Alpha virt. eigenvalues -- 1.68735 1.69050 1.69478 1.70128 1.70817 Alpha virt. eigenvalues -- 1.71227 1.71441 1.72011 1.72587 1.72885 Alpha virt. eigenvalues -- 1.73060 1.73857 1.73972 1.74338 1.74821 Alpha virt. eigenvalues -- 1.75138 1.75443 1.75534 1.76118 1.76567 Alpha virt. eigenvalues -- 1.77054 1.77322 1.77927 1.78596 1.79074 Alpha virt. eigenvalues -- 1.79435 1.80124 1.80198 1.80663 1.81052 Alpha virt. eigenvalues -- 1.81268 1.81404 1.82159 1.82705 1.82814 Alpha virt. eigenvalues -- 1.82989 1.83683 1.84081 1.84193 1.84563 Alpha virt. eigenvalues -- 1.84851 1.85206 1.85643 1.86314 1.86893 Alpha virt. eigenvalues -- 1.87281 1.87355 1.87835 1.88481 1.88768 Alpha virt. eigenvalues -- 1.89436 1.89524 1.90167 1.90995 1.91505 Alpha virt. eigenvalues -- 1.92273 1.92492 1.93356 1.93826 1.93934 Alpha virt. eigenvalues -- 1.95023 1.95600 1.96005 1.96822 1.96981 Alpha virt. eigenvalues -- 1.97090 1.97674 1.98210 1.98594 1.98840 Alpha virt. eigenvalues -- 1.99373 1.99714 2.00400 2.00557 2.00910 Alpha virt. eigenvalues -- 2.01312 2.01859 2.02504 2.03218 2.03686 Alpha virt. eigenvalues -- 2.03988 2.04479 2.04744 2.05234 2.06384 Alpha virt. eigenvalues -- 2.07158 2.07783 2.07949 2.08421 2.08736 Alpha virt. eigenvalues -- 2.08957 2.09526 2.09761 2.09933 2.10653 Alpha virt. eigenvalues -- 2.11170 2.11934 2.12694 2.13279 2.13823 Alpha virt. eigenvalues -- 2.14191 2.14243 2.14844 2.14934 2.15930 Alpha virt. eigenvalues -- 2.17066 2.17667 2.18062 2.18817 2.19343 Alpha virt. eigenvalues -- 2.19815 2.20472 2.21200 2.21378 2.21634 Alpha virt. eigenvalues -- 2.22167 2.23249 2.23784 2.24353 2.24899 Alpha virt. eigenvalues -- 2.25550 2.26447 2.26577 2.26908 2.27443 Alpha virt. eigenvalues -- 2.27642 2.28606 2.29077 2.29723 2.31296 Alpha virt. eigenvalues -- 2.32048 2.32070 2.33450 2.33603 2.34480 Alpha virt. eigenvalues -- 2.34941 2.36631 2.37146 2.37945 2.38395 Alpha virt. eigenvalues -- 2.38522 2.39283 2.39914 2.40668 2.41212 Alpha virt. eigenvalues -- 2.42502 2.42946 2.43846 2.44872 2.45040 Alpha virt. eigenvalues -- 2.45626 2.46498 2.46947 2.47996 2.49045 Alpha virt. eigenvalues -- 2.49190 2.49660 2.50292 2.50537 2.51237 Alpha virt. eigenvalues -- 2.51605 2.52425 2.53333 2.53956 2.54770 Alpha virt. eigenvalues -- 2.55472 2.55800 2.56361 2.57014 2.57763 Alpha virt. eigenvalues -- 2.58674 2.59172 2.59488 2.59792 2.60302 Alpha virt. eigenvalues -- 2.60631 2.63014 2.63782 2.64272 2.64638 Alpha virt. eigenvalues -- 2.65119 2.65278 2.65729 2.66376 2.68062 Alpha virt. eigenvalues -- 2.68472 2.69072 2.69130 2.70069 2.70777 Alpha virt. eigenvalues -- 2.71522 2.72990 2.73813 2.75068 2.75471 Alpha virt. eigenvalues -- 2.77189 2.78030 2.79404 2.80593 2.81919 Alpha virt. eigenvalues -- 2.82054 2.82459 2.82940 2.85034 2.85198 Alpha virt. eigenvalues -- 2.86193 2.86861 2.87341 2.88677 2.89133 Alpha virt. eigenvalues -- 2.89709 2.90337 2.91542 2.92415 2.92798 Alpha virt. eigenvalues -- 2.94104 2.94196 2.96772 2.97466 2.98415 Alpha virt. eigenvalues -- 2.98913 2.99246 2.99383 3.00986 3.02760 Alpha virt. eigenvalues -- 3.03383 3.04570 3.05916 3.06020 3.07179 Alpha virt. eigenvalues -- 3.08083 3.09114 3.10260 3.10445 3.15279 Alpha virt. eigenvalues -- 3.15853 3.17865 3.18501 3.23769 3.76466 Alpha virt. eigenvalues -- 3.76614 3.79230 3.82943 3.87149 3.89126 Alpha virt. eigenvalues -- 3.92213 3.95272 3.96496 3.98311 3.98944 Alpha virt. eigenvalues -- 4.01670 4.04257 4.05276 4.07181 4.09280 Alpha virt. eigenvalues -- 4.13495 4.15933 4.18038 4.18715 4.20692 Alpha virt. eigenvalues -- 4.24455 4.26457 4.27224 4.28921 4.29370 Alpha virt. eigenvalues -- 4.30281 4.33000 4.34020 4.34261 4.35472 Alpha virt. eigenvalues -- 4.38269 4.39996 4.42314 4.42947 4.44223 Alpha virt. eigenvalues -- 4.47789 4.50241 4.51226 4.52622 4.54401 Alpha virt. eigenvalues -- 4.59277 4.60602 4.64089 4.67299 4.69050 Alpha virt. eigenvalues -- 4.72893 4.76639 4.79460 4.85724 4.91450 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.269348 2 C 0.295087 3 C 0.067156 4 C 0.117033 5 C -0.179022 6 H 0.166667 7 H 0.145754 8 H 0.166373 9 H 0.192654 10 O -0.512331 11 O -0.516128 12 O -0.637718 13 H 0.406380 14 O -0.638432 15 H 0.404925 16 C 0.584587 17 O -0.426885 18 O -0.453728 19 C -0.231018 20 H 0.177240 21 H 0.185012 22 H 0.174169 23 C 0.035282 24 C 0.342141 25 C 0.076204 26 C 0.138302 27 C 0.049527 28 H 0.173137 29 H 0.181260 30 H 0.142304 31 H 0.181773 32 H 0.171921 33 O -0.557672 34 O -0.540168 35 O -0.627564 36 H 0.403729 37 O -0.660992 38 H 0.437643 39 C 0.597657 40 O -0.600290 41 O -0.467370 42 C 0.012373 43 C 0.372088 44 C 0.051500 45 C 0.126548 46 C 0.117019 47 H 0.200625 48 H 0.147615 49 H 0.166143 50 H 0.170359 51 H 0.162674 52 O -0.527931 53 O -0.535593 54 O -0.651666 55 H 0.427658 56 O -0.654298 57 H 0.416170 58 C 0.650696 59 O -0.439883 60 O -0.498396 61 C -0.227474 62 H 0.181710 63 H 0.186021 64 H 0.177674 65 C 0.037716 66 C 0.336539 67 C 0.107058 68 C 0.092672 69 C 0.071362 70 H 0.176151 71 H 0.123669 72 H 0.158863 73 H 0.157489 74 H 0.156495 75 O -0.496785 76 O -0.610117 77 H 0.420850 78 O -0.665539 79 H 0.410258 80 O -0.677143 81 H 0.446977 82 C 0.641858 83 O -0.452973 84 O -0.484788 85 H 0.485481 86 C -0.226887 87 H 0.171278 88 H 0.182019 89 H 0.171918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.269348 2 C 0.487740 3 C 0.233823 4 C 0.262787 5 C -0.012649 10 O -0.512331 11 O -0.516128 12 O -0.231338 14 O -0.233507 16 C 0.584587 17 O -0.426885 18 O -0.453728 19 C 0.305403 23 C 0.208419 24 C 0.514061 25 C 0.257463 26 C 0.280606 27 C 0.231300 33 O -0.557672 34 O -0.540168 35 O -0.223835 37 O -0.223349 39 C 0.597657 40 O -0.114809 41 O -0.467370 42 C 0.212998 43 C 0.534762 44 C 0.199115 45 C 0.292691 46 C 0.287378 52 O -0.527931 53 O -0.535593 54 O -0.224009 56 O -0.238128 58 C 0.650696 59 O -0.439883 60 O -0.498396 61 C 0.317932 65 C 0.213867 66 C 0.493034 67 C 0.230727 68 C 0.251535 69 C 0.228851 75 O -0.496785 76 O -0.189267 78 O -0.255281 80 O -0.230166 82 C 0.641858 83 O -0.452973 84 O -0.484788 86 C 0.298328 APT charges: 1 1 C 0.313835 2 C 0.898866 3 C 0.343221 4 C 0.490393 5 C -0.145505 6 H -0.028483 7 H -0.096648 8 H 0.047343 9 H -0.012405 10 O -0.791965 11 O -0.864929 12 O -0.570561 13 H 0.267577 14 O -0.601339 15 H 0.268358 16 C 1.360769 17 O -0.882694 18 O -0.889165 19 C 0.463359 20 H 0.005115 21 H -0.010130 22 H -0.015400 23 C 0.384866 24 C 0.957317 25 C 0.312910 26 C 0.468881 27 C 0.379550 28 H -0.044309 29 H 0.007010 30 H -0.077751 31 H -0.009199 32 H -0.037049 33 O -0.816013 34 O -0.922660 35 O -0.598269 36 H 0.266892 37 O -0.720088 38 H 0.446254 39 C 1.046321 40 O -0.761661 41 O -0.742579 42 C 0.325284 43 C 0.949182 44 C 0.382500 45 C 0.374530 46 C 0.463483 47 H 0.004771 48 H -0.074194 49 H -0.035763 50 H 0.004730 51 H -0.044139 52 O -0.851250 53 O -0.913169 54 O -0.603833 55 H 0.313325 56 O -0.596758 57 H 0.309412 58 C 1.132941 59 O -0.840660 60 O -0.803648 61 C 0.470881 62 H 0.011390 63 H -0.003764 64 H -0.016771 65 C 0.378093 66 C 0.893892 67 C 0.353566 68 C 0.388187 69 C 0.441880 70 H -0.025833 71 H -0.088851 72 H -0.026150 73 H -0.047446 74 H -0.025999 75 O -0.751251 76 O -0.669937 77 H 0.327429 78 O -0.618907 79 H 0.282746 80 O -0.698674 81 H 0.385519 82 C 1.002577 83 O -0.820540 84 O -0.671343 85 H 0.505105 86 C 0.478313 87 H -0.023790 88 H -0.014025 89 H -0.003076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.313835 2 C 0.886461 3 C 0.314738 4 C 0.393745 5 C -0.098161 10 O -0.791965 11 O -0.864929 12 O -0.302985 14 O -0.332981 16 C 1.360769 17 O -0.882694 18 O -0.889165 19 C 0.442945 23 C 0.340557 24 C 0.920268 25 C 0.319920 26 C 0.391129 27 C 0.370350 33 O -0.816013 34 O -0.922660 35 O -0.331376 37 O -0.273834 39 C 1.046321 40 O -0.256556 41 O -0.742579 42 C 0.330055 43 C 0.905043 44 C 0.308306 45 C 0.338768 46 C 0.468213 52 O -0.851250 53 O -0.913169 54 O -0.290507 56 O -0.287346 58 C 1.132941 59 O -0.840660 60 O -0.803648 61 C 0.461737 65 C 0.352260 66 C 0.867893 67 C 0.264715 68 C 0.362037 69 C 0.394434 75 O -0.751251 76 O -0.342508 78 O -0.336161 80 O -0.313155 82 C 1.002577 83 O -0.820540 84 O -0.671343 86 C 0.437422 Electronic spatial extent (au): = 44921.7144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2754 Y= 0.3961 Z= -4.5218 Tot= 5.0775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -290.4288 YY= -292.9978 ZZ= -307.3912 XY= 22.5882 XZ= 10.4151 YZ= -13.0982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5105 YY= 3.9415 ZZ= -10.4519 XY= 22.5882 XZ= 10.4151 YZ= -13.0982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 583.6113 YYY= 124.9314 ZZZ= -127.7861 XYY= -183.5113 XXY= -55.7856 XXZ= -318.8343 XZZ= 0.5465 YZZ= -48.5279 YYZ= -50.2432 XYZ= -46.3574 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43005.8054 YYYY= -6404.6885 ZZZZ= -3873.1175 XXXY= 2321.5660 XXXZ= -633.7493 YYYX= 914.4957 YYYZ= -270.7767 ZZZX= -1423.2047 ZZZY= -318.7729 XXYY= -8884.5771 XXZZ= -8357.6322 YYZZ= -1808.1437 XXYZ= -16.3441 YYXZ= -221.5801 ZZXY= 44.0945 N-N= 7.851185476115D+03 E-N=-2.239399628777D+04 KE= 2.832505166672D+03 Exact polarizability: 406.875 -1.840 346.007 1.477 -1.420 293.815 Approx polarizability: 488.326 -6.617 492.039 8.440 -25.407 500.281 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Mar 27 17:46:11 2014, MaxMem= 1048576000 cpu: 12.0 (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 Thu Mar 27 17:46:13 2014, MaxMem= 1048576000 cpu: 14.3 (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 Thu Mar 27 17:46:13 2014, MaxMem= 1048576000 cpu: 0.3 (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 Thu Mar 27 18:14:19 2014, MaxMem= 1048576000 cpu: 13457.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.95198054D-01 1.55826344D-01-1.77902582D+00 Polarizability= 4.06874631D+02-1.84037556D+00 3.46007344D+02 1.47745203D+00-1.41968496D+00 2.93815408D+02 Full mass-weighted force constant matrix: Low frequencies --- -3.5976 -0.0009 0.0011 0.0014 1.6396 3.8047 Low frequencies --- 8.5799 11.4497 17.9600 Diagonal vibrational polarizability: 415.1753121 179.2028066 218.4995199 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 -- 8.5349 11.3727 17.8713 Red. masses -- 7.1008 7.2539 5.7392 Frc consts -- 0.0003 0.0006 0.0011 IR Inten -- 0.0703 0.1183 0.6582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.01 0.04 0.00 0.08 -0.02 0.03 0.00 2 6 -0.02 -0.02 0.04 -0.02 0.01 0.02 -0.03 0.04 -0.01 3 6 -0.05 0.01 0.09 0.01 0.00 0.02 -0.05 0.03 -0.04 4 6 -0.06 0.07 0.08 0.06 0.00 0.02 -0.06 -0.01 -0.04 5 6 -0.05 0.09 0.03 0.07 -0.01 0.06 -0.04 0.00 -0.02 6 1 -0.05 0.01 0.10 0.00 0.00 0.06 -0.06 0.05 -0.06 7 1 -0.06 0.07 0.08 0.08 -0.01 -0.01 -0.06 -0.03 -0.02 8 1 -0.06 0.14 0.02 0.11 -0.01 0.08 -0.04 -0.02 -0.02 9 1 -0.02 -0.06 0.05 -0.06 0.01 0.02 -0.03 0.07 -0.02 10 8 -0.01 0.01 0.00 -0.01 0.00 0.06 -0.01 0.05 0.00 11 8 -0.02 -0.03 0.03 -0.01 0.01 -0.02 -0.02 0.01 0.00 12 8 -0.06 -0.01 0.14 0.00 0.00 -0.02 -0.07 0.02 -0.06 13 1 -0.05 -0.02 0.14 -0.01 0.00 -0.05 -0.06 0.00 -0.04 14 8 -0.08 0.11 0.12 0.09 -0.01 0.04 -0.08 -0.02 -0.07 15 1 -0.09 0.09 0.16 0.08 -0.01 0.01 -0.10 -0.02 -0.08 16 6 -0.01 0.08 -0.06 0.04 0.00 0.11 0.00 0.04 0.03 17 8 -0.02 0.12 -0.09 0.08 -0.01 0.16 0.00 0.04 0.02 18 8 0.02 0.06 -0.09 0.01 0.00 0.09 0.03 0.04 0.06 19 6 -0.04 0.14 -0.06 0.09 -0.01 0.20 -0.02 0.04 -0.01 20 1 -0.04 0.12 -0.04 0.07 -0.01 0.20 -0.03 0.06 -0.03 21 1 -0.04 0.16 -0.09 0.09 -0.01 0.24 -0.02 0.06 -0.01 22 1 -0.06 0.17 -0.05 0.14 0.00 0.19 -0.04 0.02 -0.02 23 6 -0.02 -0.07 0.00 -0.04 -0.01 -0.06 -0.01 0.02 0.02 24 6 0.00 -0.06 -0.01 -0.01 0.01 -0.08 0.00 -0.02 0.02 25 6 0.01 -0.05 -0.01 0.01 0.02 -0.09 0.01 -0.02 0.04 26 6 0.01 -0.04 -0.02 -0.01 0.01 -0.05 0.01 0.00 0.05 27 6 -0.01 -0.05 0.01 -0.03 0.00 -0.04 0.00 0.02 0.02 28 1 -0.02 -0.09 -0.02 -0.06 -0.01 -0.07 0.00 0.03 0.02 29 1 0.01 -0.05 -0.01 0.03 0.03 -0.09 0.02 -0.03 0.04 30 1 0.04 -0.05 -0.04 -0.03 0.01 -0.05 0.01 0.01 0.06 31 1 -0.01 -0.05 0.01 -0.04 0.00 -0.02 0.00 0.04 0.02 32 1 0.00 -0.05 -0.01 0.00 0.02 -0.06 0.00 -0.02 0.01 33 8 -0.01 -0.06 -0.01 -0.03 -0.01 -0.08 0.00 0.00 0.01 34 8 0.00 -0.07 -0.02 0.00 0.00 -0.09 0.00 -0.04 0.01 35 8 0.02 -0.06 -0.01 -0.01 0.00 -0.12 0.01 -0.02 0.04 36 1 0.00 -0.05 -0.02 -0.02 -0.03 -0.12 0.01 -0.01 0.04 37 8 0.01 0.00 -0.03 0.02 0.01 -0.03 0.02 -0.02 0.05 38 1 0.02 0.02 -0.04 0.01 0.00 0.00 0.02 0.01 0.06 39 6 -0.03 -0.09 0.03 -0.06 -0.01 -0.04 -0.02 0.03 0.00 40 8 -0.01 -0.07 0.02 -0.05 -0.01 -0.05 -0.02 0.02 -0.01 41 8 -0.05 -0.10 0.06 -0.07 -0.02 -0.02 -0.02 0.04 0.00 42 6 0.02 -0.03 -0.02 0.00 0.01 -0.09 0.01 -0.02 -0.01 43 6 0.00 -0.04 0.01 -0.03 0.01 -0.05 0.00 -0.03 0.00 44 6 -0.02 -0.03 0.03 0.00 0.00 -0.08 0.00 -0.03 0.02 45 6 -0.02 -0.05 0.03 0.00 0.02 -0.12 0.00 -0.03 0.02 46 6 0.00 -0.04 0.00 0.00 0.00 -0.10 0.00 -0.03 0.01 47 1 0.02 0.00 -0.02 0.01 0.01 -0.07 0.01 -0.01 -0.01 48 1 -0.03 -0.03 0.06 -0.01 0.00 -0.08 -0.01 -0.03 0.03 49 1 -0.03 -0.04 0.04 0.02 0.01 -0.14 -0.01 -0.03 0.03 50 1 0.00 -0.02 0.00 -0.01 -0.01 -0.11 0.00 -0.02 0.01 51 1 -0.01 -0.06 0.01 -0.07 0.02 -0.05 0.01 -0.04 0.00 52 8 0.01 -0.05 -0.02 -0.03 0.01 -0.07 0.01 -0.04 -0.01 53 8 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.01 54 8 -0.01 0.01 0.04 0.03 -0.03 -0.07 0.00 -0.01 0.02 55 1 0.00 0.03 0.04 0.03 -0.02 -0.04 -0.01 -0.03 0.01 56 8 -0.03 -0.08 0.02 -0.03 0.05 -0.13 0.00 -0.05 0.02 57 1 -0.02 -0.10 0.01 -0.02 0.03 -0.13 0.01 -0.06 0.02 58 6 0.04 -0.03 -0.06 0.00 0.01 -0.11 0.02 -0.03 -0.03 59 8 0.05 -0.05 -0.07 0.00 0.00 -0.11 0.06 -0.05 -0.07 60 8 0.05 -0.03 -0.06 0.01 0.02 -0.11 0.00 -0.01 -0.01 61 6 0.08 -0.05 -0.11 0.01 0.00 -0.13 0.07 -0.05 -0.09 62 1 0.08 -0.06 -0.12 0.01 -0.01 -0.14 0.09 -0.06 -0.11 63 1 0.09 -0.03 -0.11 0.02 0.01 -0.14 0.06 -0.02 -0.10 64 1 0.07 -0.08 -0.12 0.01 -0.01 -0.14 0.07 -0.07 -0.08 65 6 0.01 0.02 0.02 -0.03 0.00 0.11 0.02 0.05 0.00 66 6 0.05 0.08 -0.04 0.04 -0.01 0.09 0.09 -0.03 0.06 67 6 0.06 0.04 -0.08 0.01 -0.01 0.05 0.09 -0.03 0.06 68 6 0.04 -0.02 -0.06 -0.05 0.00 0.04 0.06 0.01 0.04 69 6 0.01 -0.02 0.00 -0.06 0.00 0.05 0.03 0.02 0.01 70 1 0.00 0.00 0.03 -0.07 0.00 0.14 0.02 0.12 0.00 71 1 0.06 0.04 -0.08 0.03 -0.01 0.01 0.10 -0.07 0.04 72 1 0.04 -0.02 -0.07 -0.08 0.00 0.08 0.06 0.04 0.07 73 1 -0.01 -0.06 0.01 -0.10 0.00 0.04 0.02 0.04 0.00 74 1 0.04 0.10 -0.01 0.06 -0.01 0.08 0.08 -0.06 0.02 75 8 0.03 0.06 -0.01 0.00 -0.01 0.13 0.06 0.03 0.05 76 8 0.07 0.13 -0.06 0.07 -0.01 0.12 0.13 -0.05 0.10 77 1 0.09 0.11 -0.09 0.06 -0.01 0.12 0.14 -0.03 0.13 78 8 0.08 0.04 -0.13 0.01 -0.01 0.06 0.12 -0.02 0.11 79 1 0.08 0.01 -0.15 -0.02 0.00 0.04 0.12 -0.01 0.11 80 8 0.04 -0.06 -0.09 -0.08 0.00 0.00 0.05 0.01 0.04 81 1 0.03 -0.06 -0.07 -0.06 0.00 -0.04 0.05 -0.01 0.01 82 6 -0.01 0.05 0.07 0.00 0.00 0.11 -0.04 0.02 -0.07 83 8 -0.03 0.02 0.11 -0.05 0.00 0.11 -0.15 0.08 -0.11 84 8 0.00 0.09 0.08 0.06 -0.01 0.11 -0.01 -0.04 -0.08 85 1 0.00 -0.06 0.00 -0.04 0.00 -0.07 -0.02 0.01 -0.01 86 6 -0.05 0.03 0.16 -0.03 0.00 0.11 -0.25 0.05 -0.18 87 1 -0.05 0.04 0.16 0.00 0.00 0.07 -0.25 -0.05 -0.23 88 1 -0.05 0.07 0.17 0.01 -0.01 0.15 -0.24 0.09 -0.16 89 1 -0.07 0.00 0.18 -0.07 0.00 0.12 -0.33 0.11 -0.21 4 5 6 A A A Frequencies -- 21.0105 24.8781 26.0296 Red. masses -- 6.4379 6.5554 5.8797 Frc consts -- 0.0017 0.0024 0.0023 IR Inten -- 0.1794 1.1061 0.2508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.03 -0.03 -0.01 0.06 0.00 -0.01 2 6 0.02 -0.05 0.05 0.02 -0.02 0.03 0.05 -0.02 0.01 3 6 0.04 -0.03 0.09 0.03 -0.01 0.05 0.10 0.00 0.06 4 6 0.01 0.02 0.08 0.00 0.01 0.04 0.13 0.05 0.05 5 6 -0.03 0.01 0.03 -0.04 -0.01 0.01 0.10 0.04 0.02 6 1 0.06 -0.06 0.09 0.05 -0.04 0.04 0.11 -0.04 0.09 7 1 -0.01 0.06 0.09 -0.01 0.04 0.06 0.13 0.10 0.01 8 1 -0.05 0.03 0.02 -0.06 0.00 0.00 0.12 0.07 0.02 9 1 0.04 -0.08 0.06 0.03 -0.04 0.03 0.05 -0.06 0.01 10 8 0.00 -0.06 0.01 -0.01 -0.03 0.00 0.03 -0.04 -0.01 11 8 0.01 -0.02 0.05 0.00 0.01 0.04 0.04 0.02 -0.02 12 8 0.08 -0.01 0.14 0.07 0.01 0.08 0.12 0.01 0.07 13 1 0.06 0.02 0.15 0.05 0.04 0.08 0.11 0.03 0.03 14 8 0.02 0.04 0.11 0.02 0.01 0.05 0.18 0.07 0.10 15 1 0.05 0.04 0.15 0.04 0.02 0.08 0.19 0.07 0.12 16 6 -0.05 -0.03 -0.06 -0.06 -0.03 -0.04 0.02 -0.02 -0.04 17 8 -0.09 -0.03 -0.12 -0.10 -0.05 -0.10 0.05 -0.01 -0.01 18 8 -0.03 -0.03 -0.04 -0.04 -0.03 0.00 -0.03 -0.02 -0.11 19 6 -0.08 -0.04 -0.14 -0.09 -0.07 -0.14 0.09 -0.02 0.08 20 1 -0.05 -0.04 -0.13 -0.06 -0.05 -0.16 0.09 -0.06 0.11 21 1 -0.09 -0.06 -0.17 -0.10 -0.08 -0.17 0.08 -0.05 0.09 22 1 -0.11 -0.04 -0.13 -0.12 -0.09 -0.14 0.14 0.04 0.09 23 6 -0.02 0.03 0.02 -0.02 0.05 0.03 0.02 0.02 -0.03 24 6 0.01 0.00 0.01 0.00 0.04 0.02 -0.01 0.02 -0.02 25 6 -0.02 -0.01 0.06 -0.02 0.03 0.05 -0.01 0.02 -0.02 26 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 0.01 0.02 -0.06 27 6 -0.02 0.00 0.05 -0.02 0.03 0.05 0.02 0.01 -0.04 28 1 -0.05 0.05 0.03 -0.03 0.07 0.04 0.03 0.02 -0.03 29 1 -0.02 -0.05 0.07 -0.02 0.01 0.05 -0.03 0.00 -0.02 30 1 -0.02 -0.01 0.06 -0.04 0.03 0.06 0.04 0.01 -0.08 31 1 -0.04 0.00 0.07 -0.03 0.02 0.06 0.01 -0.01 -0.04 32 1 0.03 -0.03 0.00 0.02 0.02 0.03 -0.01 0.01 -0.04 33 8 -0.01 0.04 -0.01 -0.02 0.05 0.02 0.02 0.03 -0.02 34 8 0.02 0.00 -0.02 0.01 0.06 0.01 -0.02 0.01 0.00 35 8 -0.03 0.02 0.09 -0.03 0.05 0.05 0.01 0.02 0.02 36 1 -0.04 0.07 0.06 -0.04 0.06 0.05 0.02 0.04 0.01 37 8 -0.02 -0.02 0.05 -0.02 0.00 0.06 -0.02 0.06 -0.09 38 1 -0.02 -0.01 0.05 -0.03 0.00 0.06 -0.01 0.03 -0.11 39 6 -0.01 0.04 -0.01 -0.01 0.06 0.00 0.03 0.02 -0.03 40 8 0.05 0.06 -0.09 -0.01 0.06 -0.02 0.04 0.02 -0.04 41 8 -0.04 0.04 0.02 -0.01 0.08 0.00 0.03 0.01 -0.03 42 6 0.02 0.05 -0.05 -0.02 -0.01 -0.02 -0.02 0.00 0.03 43 6 0.00 0.01 0.00 0.03 0.00 -0.08 -0.02 -0.03 0.05 44 6 0.00 0.03 0.02 0.05 -0.02 -0.12 -0.02 -0.01 0.08 45 6 0.00 0.02 0.01 0.05 0.02 -0.10 -0.02 -0.01 0.08 46 6 0.01 0.03 -0.02 0.00 0.01 -0.04 -0.01 0.01 0.03 47 1 0.04 0.09 -0.04 -0.04 -0.05 -0.04 -0.01 0.01 0.03 48 1 -0.01 0.02 0.05 0.09 -0.01 -0.16 -0.02 -0.02 0.11 49 1 0.01 0.03 0.02 0.07 0.01 -0.13 -0.02 0.00 0.10 50 1 0.00 0.06 -0.01 -0.02 -0.03 -0.04 0.02 0.04 0.04 51 1 -0.02 -0.01 0.01 0.03 0.04 -0.09 -0.01 -0.06 0.05 52 8 0.00 0.01 -0.04 0.01 0.01 -0.04 -0.03 -0.02 0.03 53 8 0.00 0.02 0.01 0.02 -0.05 -0.06 -0.03 -0.03 0.02 54 8 0.02 0.06 0.03 0.04 -0.09 -0.13 -0.01 0.04 0.08 55 1 0.02 0.04 0.04 0.03 -0.09 -0.13 -0.02 0.00 0.08 56 8 -0.01 0.00 0.00 0.08 0.09 -0.09 -0.03 -0.05 0.07 57 1 0.00 -0.02 -0.01 0.07 0.12 -0.06 -0.04 -0.03 0.05 58 6 0.05 0.04 -0.12 -0.06 0.00 0.04 -0.03 0.01 0.00 59 8 0.06 0.01 -0.15 -0.06 0.02 0.05 -0.07 0.00 0.02 60 8 0.07 0.07 -0.14 -0.09 -0.01 0.07 0.00 0.02 -0.02 61 6 0.09 0.01 -0.22 -0.11 0.03 0.12 -0.08 0.01 0.00 62 1 0.07 -0.01 -0.23 -0.09 0.04 0.12 -0.11 0.00 0.01 63 1 0.13 0.05 -0.23 -0.16 -0.01 0.12 -0.06 0.01 0.00 64 1 0.08 -0.02 -0.26 -0.10 0.06 0.17 -0.08 0.03 -0.03 65 6 0.00 -0.02 0.01 0.02 -0.02 0.04 -0.02 -0.01 -0.02 66 6 -0.03 -0.06 0.04 0.11 -0.01 0.01 -0.02 -0.01 -0.02 67 6 -0.04 -0.02 0.06 0.08 -0.02 -0.05 -0.02 -0.02 -0.02 68 6 -0.04 0.02 0.04 0.02 -0.04 -0.05 -0.01 -0.04 -0.02 69 6 -0.01 0.01 0.02 0.00 -0.04 -0.03 -0.01 -0.04 0.00 70 1 0.00 -0.02 0.01 -0.02 -0.01 0.06 -0.01 0.01 -0.03 71 1 -0.04 -0.01 0.05 0.10 -0.02 -0.09 -0.02 -0.01 -0.02 72 1 -0.04 0.01 0.05 0.00 -0.04 -0.02 -0.01 -0.04 -0.03 73 1 0.00 0.03 0.01 -0.05 -0.04 -0.03 0.00 -0.05 0.01 74 1 -0.01 -0.06 0.02 0.13 -0.01 -0.01 -0.02 -0.01 -0.02 75 8 -0.02 -0.05 0.03 0.06 -0.01 0.05 -0.02 -0.01 -0.02 76 8 -0.04 -0.09 0.06 0.16 0.00 0.03 -0.01 -0.01 -0.02 77 1 -0.06 -0.08 0.08 0.14 -0.01 0.03 -0.02 -0.01 -0.03 78 8 -0.07 -0.02 0.09 0.08 -0.02 -0.05 -0.02 -0.02 -0.04 79 1 -0.08 0.01 0.10 0.05 -0.03 -0.08 -0.02 -0.03 -0.04 80 8 -0.05 0.05 0.05 0.00 -0.06 -0.09 -0.01 -0.04 -0.02 81 1 -0.04 0.03 0.02 0.01 -0.03 -0.09 -0.01 -0.04 -0.01 82 6 0.03 -0.04 -0.02 0.02 -0.01 0.04 -0.08 -0.02 -0.03 83 8 0.06 -0.02 -0.05 -0.09 -0.02 0.06 -0.18 0.00 -0.03 84 8 0.02 -0.07 -0.03 0.11 -0.01 0.04 -0.04 -0.03 -0.03 85 1 0.05 0.06 -0.09 -0.02 0.05 0.00 0.04 0.03 -0.03 86 6 0.09 -0.03 -0.08 -0.10 -0.01 0.06 -0.27 -0.01 -0.04 87 1 0.09 -0.02 -0.08 -0.07 -0.04 -0.01 -0.28 -0.09 -0.07 88 1 0.09 -0.07 -0.10 -0.06 0.02 0.13 -0.27 0.06 -0.02 89 1 0.12 -0.01 -0.10 -0.19 -0.01 0.07 -0.35 0.01 -0.04 7 8 9 A A A Frequencies -- 35.1218 39.7330 44.7443 Red. masses -- 5.4770 6.2899 6.7091 Frc consts -- 0.0040 0.0059 0.0079 IR Inten -- 2.2358 2.0944 0.8725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 -0.01 0.02 0.03 0.01 0.03 2 6 0.01 0.01 -0.01 0.01 0.00 0.02 0.02 0.02 0.02 3 6 0.02 0.01 -0.01 -0.02 -0.01 -0.01 0.03 0.02 0.03 4 6 0.03 0.02 -0.01 -0.05 -0.04 0.00 0.05 0.03 0.03 5 6 0.02 0.01 -0.01 -0.03 -0.03 0.01 0.03 0.01 0.03 6 1 0.02 0.01 -0.01 -0.02 0.01 -0.03 0.04 0.01 0.04 7 1 0.03 0.03 -0.02 -0.05 -0.07 0.03 0.04 0.05 0.02 8 1 0.02 0.01 -0.01 -0.05 -0.05 0.00 0.02 0.01 0.03 9 1 0.01 0.01 -0.01 0.01 0.02 0.02 0.00 0.01 0.02 10 8 -0.01 0.00 -0.02 0.03 0.02 0.03 0.03 0.02 0.03 11 8 0.00 0.03 0.00 0.02 -0.02 0.03 0.02 0.01 0.00 12 8 0.02 0.01 -0.02 -0.03 -0.02 -0.01 0.04 0.03 0.03 13 1 0.02 0.01 -0.03 -0.02 -0.03 0.02 0.04 0.04 0.03 14 8 0.04 0.01 -0.01 -0.08 -0.05 -0.04 0.07 0.02 0.04 15 1 0.05 0.02 -0.01 -0.09 -0.06 -0.04 0.08 0.03 0.04 16 6 -0.02 -0.01 -0.02 0.03 0.00 0.04 0.03 0.01 0.04 17 8 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.03 -0.02 -0.04 18 8 -0.04 -0.01 -0.04 0.08 0.01 0.12 0.08 0.03 0.13 19 6 0.01 -0.03 0.02 -0.05 0.00 -0.12 -0.05 -0.04 -0.17 20 1 0.01 -0.04 0.03 -0.04 0.04 -0.17 -0.03 0.03 -0.24 21 1 0.01 -0.04 0.03 -0.04 0.03 -0.14 -0.05 -0.03 -0.18 22 1 0.03 -0.01 0.02 -0.10 -0.08 -0.13 -0.09 -0.13 -0.20 23 6 0.00 0.02 0.00 0.03 -0.04 0.03 0.00 0.03 -0.01 24 6 -0.01 0.04 0.01 0.05 0.02 0.01 0.01 0.00 -0.01 25 6 -0.02 0.03 0.00 0.06 0.02 -0.04 0.05 0.02 -0.05 26 6 -0.01 0.03 -0.02 0.03 -0.02 0.02 0.03 0.01 0.02 27 6 0.00 0.02 -0.01 0.03 -0.03 0.02 0.01 0.02 0.01 28 1 0.01 0.00 -0.01 0.03 -0.05 0.02 0.02 0.05 0.02 29 1 -0.04 0.03 0.00 0.10 0.08 -0.06 0.11 0.07 -0.06 30 1 0.00 0.02 -0.03 -0.02 -0.02 0.02 -0.02 0.03 0.05 31 1 0.00 0.01 -0.02 0.03 -0.03 0.02 0.00 0.03 0.02 32 1 -0.01 0.03 0.00 0.04 0.04 0.05 -0.01 0.04 0.01 33 8 0.00 0.04 0.01 0.03 -0.05 0.03 -0.01 -0.04 0.00 34 8 -0.02 0.05 0.02 0.05 0.03 0.00 0.01 -0.03 -0.02 35 8 -0.01 0.04 0.02 0.03 -0.02 -0.13 0.04 -0.03 -0.13 36 1 0.00 0.05 0.02 0.02 -0.08 -0.10 0.05 -0.11 -0.09 37 8 -0.03 0.05 -0.04 0.08 -0.05 0.06 0.08 -0.03 0.07 38 1 -0.03 0.03 -0.06 0.06 -0.04 0.10 0.06 -0.01 0.12 39 6 0.01 0.00 0.04 0.02 -0.05 0.04 -0.01 0.06 -0.06 40 8 -0.04 -0.01 0.12 0.03 -0.04 0.04 -0.01 0.04 -0.11 41 8 0.04 -0.01 0.01 0.01 -0.06 0.05 -0.02 0.09 -0.06 42 6 -0.02 0.00 0.04 0.05 0.05 0.01 0.00 -0.05 0.01 43 6 -0.01 0.02 0.00 0.03 0.06 0.02 -0.01 -0.03 0.00 44 6 0.01 0.00 -0.04 0.04 0.06 0.01 0.00 -0.04 -0.04 45 6 0.01 0.02 -0.04 0.04 0.06 -0.02 0.00 -0.03 -0.05 46 6 -0.01 0.01 0.01 0.04 0.04 -0.01 0.01 -0.05 -0.02 47 1 -0.02 -0.01 0.04 0.07 0.06 0.02 0.01 -0.07 0.02 48 1 0.02 0.01 -0.06 0.02 0.06 0.01 0.00 -0.03 -0.05 49 1 0.02 0.01 -0.06 0.05 0.05 -0.05 0.01 -0.04 -0.08 50 1 -0.01 -0.02 0.00 0.03 0.03 -0.01 0.01 -0.08 -0.03 51 1 0.01 0.05 -0.01 0.03 0.06 0.02 -0.02 -0.01 -0.01 52 8 -0.03 0.03 0.04 0.01 0.06 0.02 -0.02 -0.03 0.02 53 8 -0.02 -0.02 -0.01 0.02 0.04 0.02 -0.02 -0.04 0.00 54 8 0.01 -0.04 -0.04 0.06 0.06 0.01 0.01 -0.07 -0.03 55 1 0.01 -0.04 -0.04 0.05 0.02 0.02 0.02 -0.04 -0.02 56 8 0.02 0.07 -0.04 0.01 0.09 -0.03 -0.01 0.01 -0.06 57 1 0.00 0.10 -0.02 0.03 0.05 -0.02 0.00 -0.02 -0.05 58 6 0.01 -0.02 0.06 0.06 0.05 -0.01 -0.01 -0.05 0.01 59 8 0.24 -0.05 -0.08 0.02 0.06 0.03 0.01 -0.05 0.00 60 8 -0.12 -0.03 0.19 0.12 0.04 -0.06 -0.02 -0.05 0.03 61 6 0.34 -0.09 -0.08 0.03 0.06 0.01 0.01 -0.05 0.01 62 1 0.51 -0.09 -0.19 0.00 0.07 0.05 0.02 -0.06 0.00 63 1 0.23 0.00 -0.14 0.09 0.05 0.03 -0.01 -0.05 0.00 64 1 0.36 -0.21 0.08 0.02 0.06 -0.04 0.01 -0.05 0.02 65 6 -0.02 -0.03 0.00 0.00 -0.05 -0.01 -0.02 0.02 -0.04 66 6 -0.03 -0.01 -0.01 -0.06 -0.01 -0.03 -0.14 0.02 -0.01 67 6 -0.03 -0.01 -0.01 -0.09 0.03 -0.04 -0.01 -0.06 0.09 68 6 -0.02 -0.02 -0.01 -0.05 0.00 -0.02 0.02 0.00 0.07 69 6 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 70 1 -0.02 -0.03 -0.01 0.01 -0.06 -0.02 0.02 -0.01 -0.07 71 1 -0.03 -0.01 -0.01 -0.08 0.10 -0.02 -0.05 -0.19 0.13 72 1 -0.02 -0.03 -0.02 -0.05 -0.04 -0.05 0.03 0.03 0.08 73 1 -0.02 -0.03 0.00 0.01 -0.02 0.01 0.03 0.04 0.00 74 1 -0.03 -0.01 -0.01 -0.02 0.02 -0.02 -0.25 0.02 0.06 75 8 -0.03 -0.02 -0.01 -0.04 -0.05 -0.02 -0.06 0.05 -0.10 76 8 -0.04 -0.01 -0.02 -0.09 -0.03 -0.03 -0.19 0.09 -0.12 77 1 -0.04 -0.01 -0.03 -0.14 -0.03 -0.05 -0.05 0.09 -0.12 78 8 -0.04 -0.01 -0.02 -0.17 0.02 -0.08 0.15 -0.03 0.13 79 1 -0.02 -0.01 -0.01 -0.17 0.03 -0.06 0.18 -0.08 0.12 80 8 -0.02 -0.02 -0.01 -0.04 0.01 -0.01 0.03 0.03 0.12 81 1 -0.02 -0.02 0.00 -0.04 0.03 0.01 0.03 0.00 0.09 82 6 -0.02 -0.02 0.01 0.00 -0.04 0.00 -0.06 0.04 0.00 83 8 -0.04 -0.03 0.02 -0.17 -0.04 0.03 -0.01 0.00 0.03 84 8 -0.01 -0.01 0.01 0.13 -0.04 0.00 -0.14 0.08 0.01 85 1 -0.05 0.00 0.13 0.04 -0.03 0.02 -0.03 0.01 -0.07 86 6 -0.05 -0.02 0.03 -0.24 -0.04 0.04 -0.06 0.02 0.08 87 1 -0.05 -0.03 0.03 -0.21 -0.12 -0.05 -0.09 0.03 0.15 88 1 -0.05 -0.01 0.05 -0.19 0.04 0.12 -0.10 0.06 0.04 89 1 -0.07 -0.03 0.04 -0.39 -0.04 0.05 -0.01 -0.01 0.10 10 11 12 A A A Frequencies -- 49.3940 53.6069 61.7460 Red. masses -- 6.0342 8.0111 7.4616 Frc consts -- 0.0087 0.0136 0.0168 IR Inten -- 2.4643 3.3156 3.7118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.02 -0.01 -0.01 0.02 0.04 0.02 2 6 0.00 -0.04 -0.01 0.00 0.03 -0.01 -0.03 0.03 -0.02 3 6 -0.03 -0.04 -0.01 0.01 0.02 -0.04 -0.01 0.04 0.00 4 6 -0.06 -0.03 -0.01 0.01 0.00 -0.03 0.07 0.06 0.00 5 6 -0.03 -0.01 -0.03 0.00 -0.01 -0.02 0.06 0.05 0.02 6 1 -0.02 -0.03 -0.03 0.00 0.03 -0.04 -0.04 0.05 0.06 7 1 -0.06 -0.06 0.02 0.01 0.01 -0.03 0.08 0.10 -0.07 8 1 -0.03 0.01 -0.03 0.00 -0.03 -0.02 0.07 0.05 0.02 9 1 0.02 -0.04 -0.01 0.02 0.04 -0.02 -0.06 0.03 -0.02 10 8 0.00 -0.03 -0.03 -0.02 0.01 -0.01 -0.01 0.04 0.01 11 8 0.00 -0.05 0.01 -0.01 0.05 0.01 -0.01 0.01 -0.05 12 8 -0.02 -0.04 0.02 0.00 0.01 -0.05 -0.05 0.02 -0.04 13 1 -0.02 -0.04 0.06 0.00 0.00 -0.09 -0.04 0.00 -0.09 14 8 -0.11 -0.02 -0.02 0.02 -0.01 -0.05 0.14 0.07 0.05 15 1 -0.12 -0.03 0.01 0.02 0.00 -0.07 0.13 0.07 0.01 16 6 0.02 0.01 -0.06 -0.05 -0.03 -0.01 -0.01 0.02 0.03 17 8 0.08 0.07 0.03 -0.05 -0.06 -0.01 -0.04 -0.03 -0.01 18 8 -0.02 -0.02 -0.16 -0.08 -0.01 -0.01 -0.01 0.04 0.07 19 6 0.08 0.12 0.20 -0.03 -0.08 -0.03 -0.02 -0.06 -0.08 20 1 0.06 0.02 0.30 -0.02 -0.07 -0.04 -0.01 0.00 -0.14 21 1 0.08 0.13 0.19 -0.03 -0.10 -0.01 -0.02 -0.07 -0.06 22 1 0.12 0.25 0.24 -0.02 -0.10 -0.04 -0.01 -0.13 -0.11 23 6 0.01 0.01 0.02 -0.01 -0.01 -0.02 -0.01 0.01 -0.04 24 6 0.01 -0.04 0.03 0.02 0.03 -0.05 -0.02 -0.06 -0.03 25 6 -0.04 -0.06 0.09 -0.01 0.02 0.02 -0.01 -0.05 0.02 26 6 -0.02 -0.05 0.05 0.02 0.04 -0.04 0.00 -0.01 0.00 27 6 0.00 -0.03 0.03 0.00 0.03 -0.01 -0.01 0.01 -0.03 28 1 -0.01 0.05 0.05 -0.05 -0.09 -0.10 0.00 0.01 -0.03 29 1 -0.07 -0.13 0.12 -0.05 -0.05 0.04 -0.02 -0.09 0.03 30 1 0.01 -0.04 0.05 0.07 0.02 -0.06 0.02 0.01 0.02 31 1 0.00 -0.02 0.03 0.00 0.03 -0.01 -0.01 0.03 -0.03 32 1 0.04 -0.09 0.01 0.04 -0.01 -0.08 -0.03 -0.07 -0.06 33 8 0.01 0.01 0.01 0.04 0.10 -0.06 -0.01 -0.01 -0.04 34 8 0.03 -0.01 0.01 0.02 0.03 -0.04 -0.03 -0.09 -0.03 35 8 -0.04 0.00 0.18 0.01 0.07 0.11 0.01 -0.03 0.06 36 1 -0.04 0.09 0.13 -0.01 0.15 0.07 0.00 0.00 0.04 37 8 -0.06 -0.04 0.01 -0.02 0.10 -0.07 -0.01 -0.02 -0.01 38 1 -0.04 -0.02 -0.03 -0.02 0.05 -0.11 0.00 0.01 -0.01 39 6 0.05 0.04 -0.04 -0.05 -0.09 0.15 -0.03 0.01 -0.04 40 8 0.11 0.05 -0.13 -0.12 -0.08 0.31 -0.07 -0.01 -0.01 41 8 0.03 0.04 -0.02 -0.05 -0.16 0.15 -0.02 0.03 -0.06 42 6 0.02 0.00 -0.02 0.02 0.02 -0.05 0.00 -0.05 -0.04 43 6 0.02 0.02 -0.05 0.03 -0.03 -0.02 0.01 0.00 -0.04 44 6 0.02 0.00 -0.07 0.04 -0.01 0.01 -0.06 -0.01 0.00 45 6 0.02 0.01 -0.06 0.04 0.01 0.01 -0.06 -0.07 0.05 46 6 0.01 -0.01 -0.03 0.03 0.03 -0.03 -0.02 -0.05 0.00 47 1 0.01 -0.01 -0.03 0.02 0.02 -0.05 -0.05 -0.05 -0.08 48 1 0.03 0.01 -0.10 0.05 -0.02 0.03 -0.07 0.00 0.00 49 1 0.02 0.00 -0.08 0.05 0.02 0.04 -0.12 -0.06 0.12 50 1 -0.02 -0.03 -0.03 0.04 0.06 -0.02 -0.02 -0.02 0.01 51 1 0.02 0.04 -0.05 0.03 -0.05 -0.02 0.00 -0.02 -0.04 52 8 0.03 0.01 -0.03 0.03 -0.02 -0.05 0.07 -0.04 -0.07 53 8 0.03 0.01 -0.03 0.03 -0.03 -0.02 0.04 0.08 -0.03 54 8 0.02 -0.03 -0.08 0.05 0.02 0.01 -0.11 0.03 -0.02 55 1 0.02 -0.02 -0.07 0.05 0.01 0.01 -0.11 0.03 -0.05 56 8 0.04 0.04 -0.06 0.05 -0.04 0.01 -0.02 -0.18 0.07 57 1 0.04 0.04 -0.04 0.03 0.00 -0.01 -0.03 -0.17 0.06 58 6 0.02 -0.01 -0.01 0.00 0.04 -0.07 -0.01 -0.05 0.02 59 8 0.01 0.01 0.01 -0.06 0.02 -0.06 0.04 -0.04 0.01 60 8 0.02 -0.01 -0.01 0.02 0.07 -0.09 -0.06 -0.07 0.06 61 6 0.00 0.01 0.03 -0.13 0.05 -0.08 0.03 -0.04 0.08 62 1 0.00 0.01 0.04 -0.19 0.02 -0.06 0.07 -0.02 0.07 63 1 0.00 -0.01 0.03 -0.11 0.04 -0.07 -0.03 -0.07 0.08 64 1 0.00 0.01 0.02 -0.13 0.11 -0.12 0.04 -0.03 0.14 65 6 0.01 -0.01 -0.03 0.03 -0.02 -0.04 0.04 0.01 -0.01 66 6 -0.09 0.00 -0.01 -0.06 -0.02 0.00 -0.02 0.02 0.01 67 6 -0.03 -0.02 0.05 0.04 -0.08 0.07 -0.05 0.07 0.01 68 6 0.00 0.02 0.04 0.03 -0.01 0.05 0.00 0.07 0.01 69 6 0.02 0.02 -0.01 0.04 -0.01 -0.01 0.03 0.07 -0.02 70 1 0.03 -0.05 -0.04 0.05 -0.05 -0.05 0.02 -0.02 0.00 71 1 -0.05 -0.08 0.08 0.00 -0.20 0.09 -0.04 0.11 0.02 72 1 0.00 0.03 0.04 0.03 0.01 0.07 0.01 0.07 -0.01 73 1 0.03 0.06 -0.02 0.06 0.03 -0.02 0.03 0.10 -0.03 74 1 -0.14 0.01 0.03 -0.15 -0.02 0.05 0.01 0.03 0.00 75 8 -0.03 0.00 -0.06 0.00 -0.01 -0.07 0.00 -0.01 0.00 76 8 -0.14 0.03 -0.07 -0.11 0.03 -0.09 -0.06 -0.01 0.01 77 1 -0.08 0.03 -0.08 0.01 0.03 -0.10 -0.10 -0.01 0.01 78 8 0.04 -0.01 0.08 0.18 -0.05 0.13 -0.11 0.05 0.01 79 1 0.05 -0.02 0.08 0.18 -0.09 0.11 -0.09 0.09 0.05 80 8 0.00 0.06 0.07 0.02 0.04 0.07 0.02 0.09 0.05 81 1 0.00 0.04 0.06 0.03 0.01 0.03 0.01 0.05 0.03 82 6 0.03 0.00 0.01 0.03 -0.01 0.00 0.13 0.01 0.00 83 8 -0.07 -0.02 0.05 -0.02 -0.03 0.03 -0.07 0.01 0.02 84 8 0.11 0.03 0.01 0.07 0.02 0.00 0.38 0.01 -0.02 85 1 0.09 0.04 -0.10 -0.05 -0.03 0.19 -0.07 -0.01 -0.01 86 6 -0.09 -0.01 0.09 -0.05 -0.02 0.07 0.02 0.01 0.02 87 1 -0.06 -0.03 0.03 -0.04 -0.03 0.04 0.14 0.00 -0.19 88 1 -0.05 0.05 0.16 -0.03 0.03 0.10 0.17 0.02 0.21 89 1 -0.18 -0.03 0.12 -0.10 -0.04 0.09 -0.19 0.01 0.05 13 14 15 A A A Frequencies -- 69.4562 71.7323 79.5990 Red. masses -- 6.6666 7.8675 7.5314 Frc consts -- 0.0189 0.0239 0.0281 IR Inten -- 2.2370 1.6196 0.0558 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.00 -0.02 0.06 0.08 -0.05 -0.05 0.01 2 6 0.00 0.02 -0.02 -0.05 0.05 0.03 0.05 0.03 0.05 3 6 -0.01 0.02 -0.02 -0.09 0.06 0.03 0.09 0.00 0.02 4 6 0.06 0.04 -0.02 -0.03 0.05 0.03 -0.09 -0.07 0.03 5 6 0.06 0.04 0.00 -0.03 0.04 0.06 -0.10 -0.08 0.00 6 1 -0.04 0.06 0.02 -0.11 0.10 0.05 0.16 -0.07 -0.09 7 1 0.07 0.04 -0.07 -0.02 0.04 0.00 -0.13 -0.10 0.17 8 1 0.07 0.04 0.00 -0.07 0.00 0.05 -0.15 -0.10 -0.01 9 1 -0.01 0.03 -0.02 -0.12 0.06 0.03 0.09 0.03 0.05 10 8 0.03 0.04 0.00 0.02 0.12 0.08 0.01 -0.02 0.03 11 8 0.02 -0.02 -0.03 0.00 -0.03 -0.06 0.02 0.10 0.08 12 8 -0.06 -0.01 -0.05 -0.13 0.03 -0.01 0.21 0.09 0.09 13 1 -0.04 -0.05 -0.09 -0.11 0.00 0.05 0.18 0.17 0.19 14 8 0.09 0.04 0.01 -0.02 0.04 0.04 -0.19 -0.11 -0.09 15 1 0.06 0.04 -0.02 -0.04 0.04 -0.01 -0.13 -0.09 -0.02 16 6 0.03 0.03 0.01 -0.09 0.02 0.10 -0.03 -0.04 0.02 17 8 0.02 0.00 -0.01 -0.10 -0.08 0.11 -0.01 -0.02 0.05 18 8 0.03 0.04 0.04 -0.15 0.06 0.14 -0.03 -0.05 0.00 19 6 0.02 -0.03 -0.08 -0.09 -0.12 -0.03 -0.05 0.00 0.05 20 1 0.02 0.02 -0.13 -0.06 -0.04 -0.12 -0.04 -0.02 0.07 21 1 0.02 -0.03 -0.06 -0.10 -0.14 -0.02 -0.04 0.02 0.00 22 1 0.02 -0.09 -0.10 -0.11 -0.23 -0.07 -0.09 0.03 0.07 23 6 0.01 0.02 -0.03 0.03 -0.04 -0.06 -0.03 0.03 -0.04 24 6 0.04 -0.07 -0.04 0.00 -0.01 -0.06 0.02 0.02 -0.08 25 6 0.00 -0.09 0.12 -0.05 -0.03 -0.02 0.06 0.04 -0.04 26 6 0.03 -0.03 0.06 -0.02 -0.03 -0.11 0.07 0.09 -0.06 27 6 0.02 0.01 0.01 0.01 -0.06 -0.08 0.01 0.06 0.01 28 1 -0.03 0.00 -0.06 0.00 -0.04 -0.07 -0.07 0.01 -0.08 29 1 -0.04 -0.22 0.16 -0.13 -0.08 -0.01 0.06 0.01 -0.04 30 1 0.07 -0.01 0.09 0.04 -0.05 -0.15 0.13 0.05 -0.12 31 1 0.02 0.05 0.03 0.03 -0.09 -0.10 -0.03 0.04 0.04 32 1 0.07 -0.15 -0.11 0.02 -0.05 -0.09 0.00 0.03 -0.11 33 8 0.05 0.08 -0.08 0.05 0.04 -0.06 0.01 0.07 -0.10 34 8 0.05 -0.09 -0.06 0.00 0.04 -0.03 0.01 -0.05 -0.08 35 8 0.01 0.01 0.27 -0.04 0.03 0.08 0.09 0.03 -0.01 36 1 0.00 0.15 0.19 -0.01 0.10 0.05 0.07 0.04 -0.03 37 8 -0.01 -0.05 0.03 -0.08 0.04 -0.17 0.06 0.21 -0.08 38 1 0.01 0.01 0.01 -0.07 0.03 -0.21 0.04 0.08 -0.11 39 6 0.00 -0.01 0.04 0.11 -0.05 -0.06 -0.05 0.01 0.00 40 8 -0.01 0.00 0.08 0.28 0.04 -0.21 0.06 0.06 -0.10 41 8 -0.01 -0.05 0.06 0.04 -0.13 0.02 -0.13 -0.04 0.10 42 6 0.05 -0.05 -0.03 0.01 0.02 0.03 0.02 -0.06 -0.02 43 6 -0.01 0.01 0.00 0.01 0.01 0.02 0.01 -0.03 0.00 44 6 0.01 -0.02 -0.06 0.02 0.01 0.02 0.00 -0.04 0.00 45 6 0.01 -0.03 -0.11 0.02 0.02 0.01 0.00 -0.06 -0.01 46 6 0.04 -0.06 -0.07 0.01 0.02 0.00 0.03 -0.05 -0.04 47 1 0.07 -0.06 -0.01 0.02 0.01 0.04 0.01 -0.08 -0.03 48 1 -0.01 0.00 -0.08 0.01 0.01 0.02 -0.01 -0.03 0.00 49 1 0.03 -0.05 -0.15 0.03 0.02 0.01 -0.02 -0.06 0.02 50 1 0.03 -0.10 -0.08 0.04 0.02 0.00 0.06 -0.04 -0.04 51 1 -0.05 0.04 -0.01 0.03 0.01 0.02 -0.02 -0.04 0.00 52 8 0.01 -0.01 0.00 -0.01 0.03 0.04 0.04 -0.05 -0.03 53 8 0.00 0.01 0.04 0.00 -0.02 0.00 0.03 0.02 0.03 54 8 0.05 -0.07 -0.05 0.03 0.02 0.02 0.00 -0.04 0.00 55 1 0.06 -0.03 -0.02 0.03 0.01 0.03 0.01 -0.02 0.01 56 8 -0.03 0.03 -0.12 0.01 0.02 0.00 -0.01 -0.11 -0.01 57 1 0.00 -0.02 -0.12 -0.01 0.06 -0.01 -0.01 -0.10 -0.03 58 6 0.04 -0.04 -0.01 0.03 0.01 0.03 0.00 -0.06 0.02 59 8 0.00 -0.03 0.02 0.03 0.03 0.04 0.03 -0.06 0.00 60 8 0.05 -0.05 -0.03 0.05 -0.01 0.02 -0.05 -0.06 0.06 61 6 -0.04 -0.02 0.05 0.07 0.01 0.05 -0.01 -0.05 0.05 62 1 -0.09 -0.01 0.09 0.08 0.03 0.06 0.02 -0.05 0.04 63 1 -0.02 -0.06 0.07 0.08 0.01 0.05 -0.06 -0.07 0.05 64 1 -0.05 0.02 0.01 0.06 -0.01 0.04 0.00 -0.03 0.10 65 6 -0.02 0.03 0.02 0.00 -0.02 -0.01 0.02 0.02 0.00 66 6 -0.01 0.03 0.01 0.01 -0.02 -0.01 0.00 0.02 0.00 67 6 -0.06 0.08 -0.01 0.03 -0.05 0.00 -0.04 0.06 0.01 68 6 -0.01 0.01 0.01 0.01 -0.03 -0.01 0.03 0.03 0.02 69 6 -0.01 0.01 0.04 0.00 -0.03 -0.01 0.03 0.02 0.03 70 1 0.00 0.05 0.01 0.00 -0.02 -0.01 0.04 0.03 -0.01 71 1 -0.05 0.18 0.01 0.03 -0.09 -0.01 -0.03 0.15 0.04 72 1 0.00 -0.01 -0.03 0.00 -0.02 0.01 0.04 0.01 -0.02 73 1 -0.01 0.00 0.05 0.01 -0.03 -0.01 0.04 0.03 0.03 74 1 0.04 0.02 -0.03 -0.01 -0.02 0.01 0.03 0.02 -0.02 75 8 -0.02 0.03 0.02 0.01 -0.02 -0.01 0.00 0.02 0.00 76 8 0.00 -0.02 0.06 0.01 0.00 -0.03 -0.02 -0.02 0.03 77 1 -0.08 -0.02 0.06 0.05 0.00 -0.03 -0.08 -0.02 0.04 78 8 -0.19 0.05 -0.08 0.08 -0.04 0.02 -0.14 0.05 -0.04 79 1 -0.18 0.08 -0.05 0.08 -0.05 0.00 -0.11 0.08 0.00 80 8 0.00 -0.01 0.02 0.00 -0.03 -0.02 0.05 0.02 0.05 81 1 0.00 0.00 0.04 0.00 -0.01 -0.01 0.04 -0.01 0.05 82 6 -0.08 0.03 0.01 0.00 -0.02 0.00 0.01 0.02 0.00 83 8 0.03 0.03 -0.01 0.01 -0.03 0.00 0.01 0.03 0.00 84 8 -0.22 0.03 0.02 -0.02 -0.02 0.00 -0.01 0.03 0.00 85 1 0.02 0.02 0.02 0.24 0.06 -0.18 0.06 0.08 -0.12 86 6 -0.06 0.03 -0.01 0.00 -0.02 0.01 -0.03 0.03 0.01 87 1 -0.14 0.01 0.13 -0.01 -0.02 0.02 -0.05 0.01 0.03 88 1 -0.17 0.04 -0.14 -0.01 -0.02 0.00 -0.05 0.04 -0.02 89 1 0.06 0.04 -0.03 0.01 -0.03 0.01 -0.02 0.03 0.00 16 17 18 A A A Frequencies -- 84.5957 90.1611 94.4992 Red. masses -- 6.7782 5.4411 5.3082 Frc consts -- 0.0286 0.0261 0.0279 IR Inten -- 0.2220 1.1303 1.3742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.00 0.00 -0.01 0.08 0.02 0.02 2 6 -0.01 0.06 0.00 0.01 0.02 0.00 0.05 -0.03 0.03 3 6 0.00 0.05 -0.01 0.02 0.01 -0.01 0.03 -0.03 0.03 4 6 0.01 0.04 -0.01 0.01 0.00 -0.01 -0.02 -0.04 0.04 5 6 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.05 0.01 0.03 6 1 0.00 0.04 -0.01 0.03 -0.01 -0.02 0.03 -0.02 0.01 7 1 0.01 0.06 -0.02 0.01 0.01 0.00 -0.01 -0.13 0.09 8 1 -0.03 -0.01 -0.01 0.00 -0.01 -0.01 0.06 0.04 0.02 9 1 0.01 0.07 0.00 0.03 0.02 -0.01 0.04 -0.05 0.03 10 8 -0.02 0.05 0.00 -0.01 0.00 -0.01 0.07 -0.01 0.02 11 8 -0.02 0.06 0.03 0.00 0.03 0.02 0.05 -0.03 0.01 12 8 0.01 0.06 -0.03 0.04 0.03 -0.01 0.03 -0.03 0.06 13 1 0.00 0.07 -0.02 0.04 0.04 0.01 0.03 -0.04 0.05 14 8 0.04 0.03 -0.01 0.01 -0.01 -0.02 -0.15 -0.02 0.00 15 1 0.05 0.04 -0.03 0.02 0.00 -0.02 -0.16 -0.06 0.05 16 6 -0.09 -0.01 -0.01 0.00 0.00 -0.01 0.11 0.02 0.05 17 8 -0.09 -0.06 0.01 0.00 -0.01 0.00 0.15 0.00 0.11 18 8 -0.14 0.00 -0.03 -0.01 0.00 -0.01 0.09 0.03 0.06 19 6 -0.02 -0.09 0.07 0.00 -0.01 0.00 0.02 0.00 -0.17 20 1 0.01 -0.11 0.10 0.00 -0.01 0.00 -0.06 0.18 -0.37 21 1 -0.04 -0.15 0.07 0.00 -0.01 0.01 0.06 0.11 -0.10 22 1 0.02 -0.03 0.08 0.01 -0.01 0.00 -0.04 -0.27 -0.27 23 6 0.05 -0.05 0.09 0.00 0.00 0.01 0.05 -0.02 0.01 24 6 -0.02 -0.03 0.14 0.00 -0.03 0.01 -0.02 0.01 0.03 25 6 0.02 -0.01 0.02 0.02 -0.02 0.03 -0.03 0.00 0.02 26 6 0.05 0.04 -0.05 0.03 0.02 0.01 0.00 -0.01 -0.05 27 6 0.03 0.01 0.00 0.01 0.02 0.01 0.03 -0.04 -0.02 28 1 0.17 -0.03 0.13 0.01 0.00 0.01 0.05 -0.02 0.01 29 1 0.00 0.05 0.00 0.01 -0.04 0.04 -0.09 -0.01 0.02 30 1 0.14 0.00 -0.10 0.07 0.02 0.00 0.04 -0.04 -0.10 31 1 0.07 0.00 -0.04 0.01 0.04 0.02 0.03 -0.08 -0.03 32 1 -0.04 0.04 0.22 -0.01 -0.02 0.01 -0.02 0.01 0.02 33 8 -0.04 -0.19 0.19 -0.01 -0.02 0.01 0.02 0.00 0.04 34 8 -0.01 -0.01 0.13 0.00 -0.05 0.00 -0.03 0.04 0.06 35 8 0.09 -0.08 0.01 0.04 -0.02 0.06 0.00 0.03 0.09 36 1 0.06 -0.09 0.01 0.02 0.01 0.04 -0.01 0.08 0.06 37 8 -0.01 0.16 -0.11 0.02 0.06 0.00 -0.03 0.05 -0.10 38 1 0.00 0.07 -0.16 0.02 0.03 -0.02 -0.03 0.04 -0.12 39 6 0.02 -0.01 0.00 -0.02 0.00 0.02 0.08 -0.02 0.00 40 8 -0.04 -0.06 -0.01 0.00 0.01 -0.01 0.04 -0.03 0.06 41 8 0.06 0.08 -0.05 -0.05 0.00 0.05 0.13 -0.01 -0.06 42 6 -0.01 -0.02 0.02 0.00 -0.02 0.03 -0.06 0.00 -0.01 43 6 0.01 0.00 -0.03 -0.04 0.01 0.05 -0.03 -0.01 -0.03 44 6 0.02 -0.04 -0.07 -0.02 -0.01 0.00 -0.02 -0.02 -0.04 45 6 0.02 -0.01 -0.03 -0.02 0.00 -0.05 -0.01 0.00 0.01 46 6 -0.03 -0.03 0.05 -0.01 -0.04 -0.01 -0.04 0.01 0.03 47 1 -0.03 0.02 0.01 0.04 -0.01 0.06 -0.08 -0.01 -0.02 48 1 0.05 -0.02 -0.13 -0.04 0.01 -0.01 0.03 -0.02 -0.08 49 1 0.02 -0.03 -0.06 0.01 -0.02 -0.11 -0.03 0.01 0.02 50 1 -0.09 -0.07 0.05 -0.01 -0.08 -0.02 -0.06 0.02 0.03 51 1 0.01 0.03 -0.03 -0.05 0.03 0.04 -0.04 0.00 -0.03 52 8 0.02 -0.02 0.01 -0.05 0.01 0.06 -0.02 -0.02 -0.03 53 8 0.02 -0.01 -0.01 -0.04 0.00 0.06 -0.02 -0.01 -0.02 54 8 -0.02 -0.11 -0.09 0.02 -0.04 0.01 -0.07 -0.07 -0.06 55 1 -0.01 -0.07 -0.10 0.01 -0.08 0.05 -0.06 -0.05 -0.08 56 8 0.07 0.07 -0.01 -0.08 0.08 -0.07 0.04 0.01 0.03 57 1 0.07 0.07 0.05 -0.04 0.02 -0.07 0.01 0.06 0.05 58 6 0.03 -0.03 -0.03 0.03 -0.03 0.01 -0.08 0.01 -0.01 59 8 -0.06 -0.03 0.01 -0.01 -0.01 0.04 -0.06 -0.03 -0.07 60 8 0.14 -0.03 -0.13 0.09 -0.04 -0.04 -0.11 0.04 0.01 61 6 0.00 -0.04 -0.10 0.03 -0.03 0.02 -0.08 -0.02 -0.14 62 1 -0.14 -0.03 -0.01 -0.01 -0.01 0.06 -0.07 -0.07 -0.18 63 1 0.22 -0.03 -0.06 0.12 -0.03 0.04 -0.11 0.04 -0.16 64 1 -0.03 -0.07 -0.33 0.02 -0.05 -0.06 -0.08 -0.02 -0.11 65 6 0.02 0.02 -0.01 -0.04 -0.01 0.09 -0.03 0.02 0.02 66 6 0.00 0.00 -0.01 -0.04 0.10 0.04 -0.02 0.03 0.01 67 6 -0.02 0.04 0.01 0.00 0.00 -0.01 -0.02 0.02 0.00 68 6 0.03 0.02 0.01 -0.05 -0.03 0.01 -0.02 0.01 0.01 69 6 0.02 0.02 0.00 -0.05 -0.03 0.06 -0.03 0.01 0.00 70 1 0.03 0.02 -0.02 -0.06 0.00 0.10 -0.04 0.02 0.02 71 1 -0.02 0.10 0.03 -0.01 -0.05 -0.02 -0.02 0.02 0.00 72 1 0.04 0.02 -0.01 -0.06 -0.04 0.01 -0.03 0.01 0.01 73 1 0.03 0.04 0.00 -0.08 -0.07 0.07 -0.05 0.02 0.00 74 1 0.02 -0.01 -0.04 -0.06 0.17 0.16 -0.02 0.03 0.02 75 8 0.01 0.02 -0.02 -0.03 -0.02 0.10 -0.02 0.02 0.02 76 8 0.00 -0.04 0.03 -0.06 0.23 -0.10 -0.01 0.04 0.01 77 1 -0.05 -0.03 0.05 0.01 0.18 -0.19 -0.01 0.03 0.00 78 8 -0.10 0.02 -0.02 0.12 0.03 -0.06 -0.02 0.02 -0.01 79 1 -0.08 0.05 0.02 0.10 -0.06 -0.12 -0.02 0.01 -0.01 80 8 0.04 0.02 0.04 -0.06 -0.06 -0.03 -0.03 0.01 0.00 81 1 0.03 0.01 0.05 -0.05 -0.03 -0.01 -0.03 0.00 -0.01 82 6 0.00 0.03 0.00 0.00 -0.04 0.02 -0.01 0.02 0.01 83 8 0.01 0.02 0.01 -0.06 0.04 -0.06 -0.03 0.03 -0.01 84 8 -0.02 0.04 0.00 0.13 -0.14 -0.01 0.03 0.00 0.00 85 1 -0.04 -0.12 0.03 0.01 0.01 -0.03 0.02 -0.04 0.08 86 6 -0.02 0.02 0.04 0.10 -0.01 -0.21 0.04 0.02 -0.03 87 1 -0.04 0.02 0.07 0.22 -0.01 -0.42 0.09 0.04 -0.11 88 1 -0.04 0.05 0.02 0.24 -0.14 -0.07 0.10 -0.02 0.02 89 1 -0.01 0.01 0.05 -0.03 0.08 -0.26 0.00 0.04 -0.04 19 20 21 A A A Frequencies -- 96.7385 99.7544 108.0977 Red. masses -- 6.2611 7.7561 4.8770 Frc consts -- 0.0345 0.0455 0.0336 IR Inten -- 1.1795 1.8886 4.1357 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.03 -0.01 -0.01 -0.04 -0.10 -0.03 0.00 2 6 0.02 0.00 -0.02 -0.03 0.00 -0.05 -0.02 0.03 -0.01 3 6 0.05 -0.01 -0.03 -0.02 0.00 -0.06 0.05 0.02 -0.01 4 6 0.04 -0.01 -0.03 0.05 0.02 -0.06 -0.03 0.03 -0.01 5 6 0.05 0.00 -0.02 0.04 0.01 -0.04 -0.17 -0.08 -0.03 6 1 0.06 -0.03 -0.04 -0.03 0.00 -0.02 0.10 -0.08 -0.04 7 1 0.04 -0.02 -0.02 0.06 0.07 -0.13 -0.08 0.17 0.00 8 1 0.09 0.03 -0.01 0.08 0.02 -0.02 -0.25 -0.14 -0.05 9 1 0.06 0.01 -0.02 0.00 0.02 -0.05 -0.06 0.03 -0.01 10 8 -0.02 -0.03 -0.04 -0.05 -0.02 -0.05 0.00 0.04 0.02 11 8 -0.01 0.05 0.03 -0.04 0.01 0.00 0.01 0.00 -0.06 12 8 0.08 0.02 -0.03 -0.04 -0.01 -0.09 0.17 0.12 0.06 13 1 0.07 0.04 0.02 -0.02 -0.03 -0.01 0.11 0.23 0.02 14 8 0.03 -0.01 -0.04 0.15 0.02 -0.01 0.13 -0.04 -0.01 15 1 0.03 -0.01 -0.03 0.13 0.03 -0.07 0.24 0.05 -0.02 16 6 0.07 0.01 0.00 0.02 0.01 -0.03 -0.04 0.00 0.03 17 8 0.09 0.01 0.03 0.01 0.03 -0.05 -0.01 0.07 0.08 18 8 0.08 0.01 0.01 0.05 0.00 -0.01 0.02 -0.02 0.06 19 6 0.03 0.02 -0.10 0.03 0.03 0.00 -0.14 0.15 0.04 20 1 -0.06 0.13 -0.23 0.00 0.02 0.01 -0.08 0.09 0.12 21 1 0.05 0.09 -0.01 0.03 0.03 0.04 -0.12 0.22 -0.12 22 1 0.03 -0.15 -0.17 0.07 0.04 0.00 -0.30 0.22 0.11 23 6 -0.01 -0.01 0.03 -0.01 -0.01 0.04 0.04 0.01 -0.03 24 6 -0.03 -0.03 0.04 -0.02 0.06 0.04 0.00 0.00 -0.02 25 6 0.01 -0.01 0.05 -0.01 0.07 -0.01 -0.02 0.00 0.00 26 6 0.03 0.03 0.01 -0.03 0.01 0.04 -0.02 -0.02 0.01 27 6 0.00 0.03 0.02 -0.02 0.01 0.02 0.02 0.00 -0.05 28 1 0.02 -0.03 0.02 -0.02 -0.04 0.01 0.02 -0.01 -0.05 29 1 -0.01 -0.03 0.05 0.03 0.13 -0.03 -0.02 -0.02 0.01 30 1 0.08 0.03 0.00 -0.11 0.03 0.07 -0.06 0.02 0.06 31 1 0.00 0.05 0.03 0.00 0.03 0.01 0.03 0.01 -0.06 32 1 -0.05 -0.01 0.04 -0.04 0.08 0.03 -0.01 -0.02 -0.06 33 8 -0.03 -0.03 0.04 0.00 0.06 0.04 0.04 0.05 -0.03 34 8 -0.03 -0.06 0.03 -0.04 0.06 0.06 -0.02 -0.02 -0.01 35 8 0.04 -0.02 0.09 -0.04 0.02 -0.12 -0.03 0.02 0.01 36 1 0.00 0.03 0.06 0.00 -0.09 -0.05 0.00 0.01 0.02 37 8 0.01 0.09 -0.01 0.01 -0.07 0.09 -0.01 -0.14 0.03 38 1 0.01 0.06 -0.02 0.00 -0.03 0.13 -0.01 -0.10 0.05 39 6 -0.04 -0.02 0.05 0.02 -0.05 0.10 0.08 -0.02 0.00 40 8 0.05 0.02 -0.06 0.25 0.07 -0.10 0.04 -0.01 0.11 41 8 -0.12 -0.05 0.14 -0.12 -0.17 0.28 0.14 -0.05 -0.06 42 6 -0.03 0.02 0.00 -0.05 -0.03 0.05 -0.01 -0.01 0.02 43 6 -0.03 0.05 -0.05 0.00 -0.03 0.00 -0.02 0.00 0.00 44 6 -0.08 0.05 -0.03 0.01 -0.05 -0.04 -0.03 -0.01 -0.02 45 6 -0.08 0.01 0.01 0.02 -0.01 0.02 -0.02 -0.01 -0.01 46 6 -0.05 -0.01 0.01 -0.03 -0.01 0.06 -0.01 -0.02 0.00 47 1 -0.02 0.05 0.01 -0.07 -0.03 0.04 0.00 -0.01 0.03 48 1 -0.08 0.05 -0.04 0.07 -0.04 -0.11 -0.02 0.00 -0.04 49 1 -0.11 0.00 0.02 0.01 -0.01 0.02 -0.03 -0.02 -0.01 50 1 -0.08 -0.01 0.02 -0.02 -0.02 0.05 0.00 -0.03 0.00 51 1 0.02 0.06 -0.05 0.00 0.00 0.00 0.00 0.02 -0.01 52 8 -0.05 0.06 0.01 0.00 -0.04 0.03 -0.02 0.00 0.03 53 8 -0.06 0.01 -0.11 0.00 -0.03 0.01 -0.03 -0.01 -0.02 54 8 -0.12 0.07 -0.05 -0.05 -0.15 -0.06 -0.05 -0.03 -0.03 55 1 -0.12 0.09 -0.08 -0.04 -0.12 -0.08 -0.04 -0.02 -0.04 56 8 -0.06 0.00 0.02 0.07 0.01 0.04 -0.02 0.00 -0.01 57 1 -0.02 -0.07 0.04 0.04 0.08 0.07 -0.02 -0.01 0.00 58 6 0.03 0.00 0.00 -0.06 -0.01 0.03 0.01 -0.02 0.01 59 8 0.00 0.06 0.07 -0.07 -0.07 -0.03 -0.03 -0.02 0.02 60 8 0.11 -0.07 -0.06 -0.07 0.04 0.02 0.06 -0.02 -0.04 61 6 0.11 0.01 0.09 -0.06 -0.06 -0.17 0.01 -0.03 -0.04 62 1 0.09 0.08 0.17 -0.12 -0.11 -0.17 -0.11 -0.01 0.05 63 1 0.24 -0.03 0.13 0.02 0.02 -0.18 0.18 -0.04 0.00 64 1 0.10 -0.06 -0.01 -0.08 -0.07 -0.25 -0.02 -0.04 -0.22 65 6 -0.06 0.00 -0.06 0.01 0.02 0.00 -0.02 0.01 -0.02 66 6 0.02 -0.08 -0.03 0.00 0.03 0.00 0.00 -0.01 -0.01 67 6 0.02 -0.08 -0.02 -0.01 0.04 0.01 0.00 -0.01 -0.01 68 6 -0.07 0.01 -0.06 0.04 0.01 0.02 -0.01 0.00 -0.01 69 6 -0.07 0.01 -0.10 0.02 0.01 0.02 -0.02 0.00 -0.02 70 1 -0.09 -0.01 -0.03 0.02 0.03 0.00 -0.03 0.01 -0.01 71 1 0.03 -0.16 -0.08 -0.02 0.09 0.04 0.00 -0.02 -0.01 72 1 -0.08 0.05 0.00 0.06 0.00 -0.01 0.00 0.01 -0.01 73 1 -0.08 0.02 -0.10 0.02 0.02 0.01 -0.02 0.01 -0.02 74 1 0.00 -0.13 -0.09 0.00 0.03 0.00 0.00 -0.03 -0.03 75 8 -0.03 0.00 -0.04 0.00 0.02 0.00 -0.01 0.01 -0.01 76 8 0.07 -0.11 0.04 -0.01 0.01 0.01 0.02 -0.02 0.01 77 1 0.10 -0.08 0.10 -0.05 0.01 0.01 0.01 -0.02 0.03 78 8 0.09 -0.07 0.09 -0.07 0.03 -0.03 0.00 -0.01 0.01 79 1 0.06 -0.04 0.08 -0.05 0.04 -0.01 0.00 0.00 0.01 80 8 -0.08 0.02 -0.08 0.06 0.00 0.05 0.00 -0.01 -0.01 81 1 -0.07 0.04 -0.08 0.05 -0.02 0.06 -0.01 0.00 0.01 82 6 -0.03 0.01 -0.02 0.01 0.02 0.00 -0.01 0.01 -0.01 83 8 -0.03 -0.03 0.03 -0.02 0.03 0.00 -0.03 0.00 0.00 84 8 -0.02 0.06 -0.01 0.05 0.02 0.00 0.02 0.02 -0.01 85 1 0.06 0.03 -0.07 0.24 0.11 -0.11 0.04 0.01 0.09 86 6 0.03 -0.01 0.10 0.03 0.03 -0.02 0.03 0.01 0.02 87 1 0.04 0.06 0.10 0.08 0.03 -0.10 0.08 0.03 -0.06 88 1 0.04 0.00 0.13 0.09 0.01 0.06 0.10 0.00 0.09 89 1 0.04 -0.06 0.14 -0.05 0.03 -0.01 -0.03 0.00 0.03 22 23 24 A A A Frequencies -- 113.3402 115.8129 121.4787 Red. masses -- 3.7213 3.6072 2.6038 Frc consts -- 0.0282 0.0285 0.0226 IR Inten -- 4.6871 1.8318 1.2536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.04 -0.01 -0.01 -0.03 0.01 0.01 -0.01 2 6 -0.04 -0.01 -0.03 -0.02 -0.03 -0.01 0.00 -0.01 -0.01 3 6 -0.01 -0.01 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 4 6 0.00 0.02 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 5 6 -0.07 -0.03 -0.04 0.01 0.02 -0.01 0.02 0.02 0.00 6 1 0.01 -0.06 -0.02 -0.02 -0.02 0.02 0.00 -0.01 0.01 7 1 -0.01 0.12 -0.07 0.00 -0.01 0.00 0.00 -0.02 0.02 8 1 -0.06 -0.03 -0.04 0.03 0.05 -0.01 0.03 0.05 0.00 9 1 -0.02 -0.01 -0.03 -0.01 -0.05 -0.01 0.00 -0.02 0.00 10 8 -0.07 -0.04 -0.04 -0.04 -0.04 -0.04 -0.01 -0.01 -0.02 11 8 -0.05 0.01 0.00 -0.03 0.00 -0.01 -0.01 0.00 -0.01 12 8 0.03 0.02 -0.01 -0.02 -0.03 0.02 0.00 -0.01 0.02 13 1 0.02 0.05 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.01 14 8 0.14 0.00 0.02 -0.03 0.02 0.03 -0.05 0.02 0.01 15 1 0.18 0.04 -0.01 -0.03 0.01 0.05 -0.06 0.01 0.04 16 6 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 17 8 0.10 0.03 0.16 0.09 -0.02 0.12 0.03 -0.02 0.04 18 8 0.00 -0.03 -0.02 -0.03 -0.01 -0.04 -0.02 0.01 -0.02 19 6 -0.09 0.09 -0.08 -0.01 0.00 -0.07 0.02 -0.03 -0.01 20 1 -0.26 0.26 -0.28 -0.17 0.16 -0.27 -0.05 0.04 -0.10 21 1 -0.03 0.27 0.05 0.04 0.11 0.12 0.03 0.00 0.09 22 1 -0.12 -0.20 -0.19 0.04 -0.28 -0.19 0.07 -0.13 -0.07 23 6 -0.02 -0.04 0.02 -0.04 0.02 -0.02 -0.02 0.03 -0.01 24 6 -0.01 -0.02 0.03 -0.01 0.01 -0.03 -0.01 0.04 -0.02 25 6 -0.02 -0.03 0.01 -0.03 0.01 -0.01 -0.02 0.04 -0.02 26 6 -0.01 -0.01 -0.02 -0.03 0.00 -0.01 -0.04 0.01 0.01 27 6 -0.02 -0.01 0.00 -0.04 0.01 0.00 -0.02 0.01 0.00 28 1 0.02 -0.03 0.04 -0.06 0.03 -0.02 -0.04 0.03 -0.02 29 1 -0.03 -0.03 0.01 -0.02 -0.01 -0.01 -0.01 0.05 -0.02 30 1 0.03 -0.02 -0.03 -0.03 0.00 -0.01 -0.07 0.02 0.02 31 1 0.00 0.00 -0.02 -0.05 0.01 0.00 -0.02 0.01 0.00 32 1 0.01 -0.02 0.07 0.00 0.00 -0.04 -0.02 0.04 -0.03 33 8 -0.03 -0.08 0.04 -0.02 0.03 -0.04 0.00 0.06 -0.02 34 8 0.01 0.02 0.02 -0.01 0.01 -0.03 -0.02 0.02 -0.01 35 8 0.00 -0.03 0.03 -0.04 0.02 -0.01 -0.05 0.05 -0.05 36 1 -0.03 0.00 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.03 37 8 -0.02 0.03 -0.04 -0.03 0.01 -0.01 -0.02 -0.03 0.03 38 1 -0.02 0.00 -0.06 -0.03 0.02 -0.02 -0.02 0.00 0.04 39 6 -0.03 -0.02 -0.01 -0.05 0.03 -0.02 0.00 0.02 0.00 40 8 -0.02 -0.02 -0.06 -0.07 0.02 0.00 -0.01 0.03 0.04 41 8 -0.05 0.00 0.01 -0.04 0.04 -0.03 0.01 0.01 -0.01 42 6 0.01 0.02 -0.04 0.01 -0.02 0.08 0.00 0.00 0.00 43 6 0.03 0.00 -0.01 0.00 -0.01 0.06 0.02 0.01 -0.02 44 6 0.04 0.01 0.01 0.02 -0.01 0.05 0.01 -0.01 -0.04 45 6 0.03 0.01 0.01 0.01 0.01 -0.03 0.00 -0.02 0.03 46 6 0.01 0.03 0.00 0.02 -0.02 0.00 -0.01 0.00 0.01 47 1 -0.01 0.03 -0.06 0.04 -0.03 0.11 -0.02 0.00 -0.02 48 1 0.03 0.00 0.02 -0.01 -0.01 0.06 0.04 0.00 -0.08 49 1 0.04 0.02 0.03 0.07 -0.01 -0.09 -0.04 0.00 0.09 50 1 -0.01 0.04 0.01 0.05 -0.06 -0.01 0.01 0.02 0.01 51 1 -0.01 -0.02 0.00 0.04 0.00 0.06 0.00 0.02 -0.02 52 8 0.04 0.00 -0.06 -0.02 0.00 0.10 0.03 0.00 -0.02 53 8 0.05 0.02 0.03 -0.01 -0.04 0.03 0.03 0.01 0.00 54 8 0.05 0.02 0.01 0.07 -0.01 0.07 -0.05 -0.06 -0.06 55 1 0.05 0.02 0.02 0.06 -0.05 0.10 -0.04 -0.02 -0.09 56 8 0.05 -0.01 0.02 -0.06 0.10 -0.06 0.07 -0.10 0.06 57 1 0.03 0.03 0.01 -0.06 0.09 -0.07 0.05 -0.05 0.06 58 6 0.00 0.02 -0.02 0.02 -0.01 0.04 0.02 -0.01 0.00 59 8 0.04 0.03 -0.03 -0.03 -0.03 0.05 -0.02 0.03 0.07 60 8 -0.04 0.02 0.02 0.06 0.01 0.00 0.08 -0.05 -0.05 61 6 -0.01 0.04 0.04 0.01 -0.03 -0.05 0.09 -0.01 0.02 62 1 0.12 0.02 -0.06 -0.17 -0.02 0.09 -0.14 0.09 0.26 63 1 -0.20 0.05 0.00 0.27 -0.06 0.01 0.48 -0.12 0.14 64 1 0.02 0.06 0.25 -0.03 -0.04 -0.32 0.04 -0.05 -0.37 65 6 0.03 -0.02 0.03 0.03 0.01 -0.05 0.02 -0.02 0.03 66 6 0.00 0.02 0.02 0.02 -0.03 -0.03 0.00 0.02 0.02 67 6 0.00 0.02 0.01 0.02 0.00 0.00 0.00 0.01 0.01 68 6 0.00 0.00 0.02 0.08 -0.01 0.01 -0.01 0.00 0.01 69 6 0.03 0.00 0.03 0.04 -0.01 0.00 0.00 0.00 0.02 70 1 0.04 -0.02 0.03 0.04 0.01 -0.06 0.01 -0.01 0.04 71 1 0.00 0.02 0.01 0.01 0.04 0.03 0.00 0.01 0.00 72 1 0.00 -0.02 0.01 0.10 0.00 -0.03 -0.02 -0.01 0.01 73 1 0.03 -0.01 0.03 0.07 -0.01 0.00 -0.01 0.00 0.01 74 1 0.01 0.05 0.06 0.02 -0.05 -0.07 0.00 0.05 0.06 75 8 0.02 -0.03 0.03 0.02 0.02 -0.06 0.01 -0.02 0.04 76 8 -0.03 0.05 -0.02 0.02 -0.06 0.01 -0.02 0.05 -0.02 77 1 -0.02 0.03 -0.05 0.00 -0.05 0.04 -0.01 0.04 -0.05 78 8 0.00 0.02 -0.01 -0.03 -0.01 -0.02 0.01 0.01 -0.01 79 1 -0.01 0.00 -0.03 0.00 0.01 0.02 0.01 0.00 -0.02 80 8 -0.01 0.01 0.01 0.11 -0.03 0.05 -0.02 0.01 0.00 81 1 0.00 0.01 -0.01 0.08 -0.04 0.08 -0.01 0.01 0.00 82 6 0.02 -0.03 0.02 0.02 0.02 -0.02 0.02 -0.02 0.02 83 8 0.06 -0.01 0.00 -0.02 0.00 0.00 0.04 -0.01 0.00 84 8 -0.04 -0.04 0.02 0.07 0.04 -0.02 -0.02 -0.04 0.01 85 1 -0.02 -0.04 -0.04 -0.06 0.03 -0.02 0.00 0.04 0.02 86 6 -0.07 -0.02 -0.02 0.04 0.01 0.03 -0.05 -0.02 -0.02 87 1 -0.18 -0.06 0.17 0.15 0.00 -0.16 -0.20 -0.01 0.24 88 1 -0.22 -0.01 -0.20 0.18 0.05 0.22 -0.24 -0.04 -0.25 89 1 0.10 0.00 -0.05 -0.16 -0.01 0.07 0.20 0.00 -0.06 25 26 27 A A A Frequencies -- 130.3467 132.2636 139.4938 Red. masses -- 3.0595 1.5802 1.9692 Frc consts -- 0.0306 0.0163 0.0226 IR Inten -- 4.1432 0.7845 0.4650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.06 -0.01 -0.01 0.00 -0.01 -0.02 0.01 2 6 0.00 0.02 -0.03 0.00 -0.01 0.00 0.00 -0.01 0.01 3 6 0.03 0.03 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 4 6 -0.02 0.05 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 6 0.00 0.07 -0.04 -0.01 -0.01 0.00 -0.01 -0.02 0.01 6 1 0.06 -0.02 -0.02 -0.02 0.01 0.01 -0.05 0.03 0.02 7 1 -0.02 0.02 0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 8 1 0.01 0.09 -0.05 -0.01 -0.01 0.00 -0.01 -0.02 0.01 9 1 0.01 0.00 -0.03 0.01 0.00 0.00 0.02 -0.01 0.01 10 8 0.00 0.03 -0.05 0.00 -0.01 0.00 -0.01 -0.02 0.01 11 8 0.00 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.03 12 8 0.09 0.08 0.04 -0.04 -0.02 -0.01 -0.08 -0.06 -0.01 13 1 0.07 0.13 0.06 -0.03 -0.04 -0.01 -0.05 -0.10 -0.02 14 8 -0.10 0.08 -0.01 0.02 -0.01 0.01 0.03 -0.02 0.02 15 1 -0.08 0.06 0.08 0.02 0.00 -0.01 0.01 -0.01 -0.02 16 6 -0.04 0.01 -0.02 0.00 -0.01 0.00 -0.01 -0.01 0.00 17 8 0.02 -0.06 0.09 0.01 0.00 0.01 0.01 0.01 0.02 18 8 -0.11 0.04 -0.03 0.00 -0.01 -0.02 -0.01 -0.03 -0.03 19 6 0.06 -0.11 0.03 -0.02 0.01 -0.01 -0.03 0.03 -0.01 20 1 -0.14 0.05 -0.17 -0.03 0.03 -0.02 -0.05 0.04 -0.03 21 1 0.08 -0.07 0.33 -0.01 0.03 0.00 -0.02 0.06 -0.01 22 1 0.25 -0.34 -0.12 -0.02 -0.01 -0.01 -0.05 -0.01 -0.02 23 6 0.02 0.00 0.01 0.00 0.00 0.01 -0.01 0.03 0.00 24 6 0.01 -0.01 0.02 0.01 0.02 0.00 0.00 0.03 -0.01 25 6 0.01 -0.01 0.01 0.00 0.02 -0.01 0.01 0.04 -0.01 26 6 0.00 -0.02 0.05 0.00 0.01 0.00 0.00 0.02 0.00 27 6 0.02 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 28 1 0.04 -0.01 0.00 -0.01 0.01 0.01 -0.04 0.03 0.00 29 1 0.06 0.03 0.00 0.00 0.02 -0.01 0.02 0.05 -0.01 30 1 -0.05 0.03 0.11 0.00 0.00 -0.01 0.00 0.01 -0.02 31 1 0.03 0.04 -0.01 0.00 0.00 0.01 -0.02 0.00 0.03 32 1 0.00 -0.01 0.02 0.01 0.02 0.01 -0.01 0.04 -0.03 33 8 0.01 0.00 0.02 0.00 0.01 0.00 0.01 0.05 -0.02 34 8 0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.01 35 8 -0.01 -0.04 -0.07 0.00 0.02 -0.01 0.00 0.03 -0.03 36 1 0.01 -0.11 -0.02 0.00 0.02 -0.01 0.02 0.01 -0.01 37 8 0.00 -0.12 0.08 0.00 0.02 0.00 0.01 0.06 0.00 38 1 0.02 -0.03 0.08 0.00 0.00 0.00 0.00 0.02 0.00 39 6 0.02 -0.01 0.03 0.00 0.01 0.00 0.02 0.02 0.00 40 8 0.03 0.00 0.03 0.00 0.00 0.00 0.02 0.03 0.03 41 8 0.02 -0.03 0.03 0.01 0.01 -0.01 0.05 0.01 -0.02 42 6 0.01 -0.01 -0.02 0.01 0.01 -0.03 0.01 -0.01 0.02 43 6 0.00 0.00 -0.01 0.01 -0.01 -0.02 -0.01 0.00 0.01 44 6 -0.01 0.00 0.00 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 45 6 -0.01 -0.01 -0.01 0.02 -0.01 0.02 -0.01 -0.01 0.00 46 6 0.00 -0.02 -0.01 0.01 0.01 -0.01 0.00 -0.02 0.00 47 1 0.01 0.01 -0.02 0.00 0.01 -0.03 0.02 0.00 0.04 48 1 -0.02 0.00 0.00 0.04 -0.01 -0.02 0.00 0.00 -0.04 49 1 -0.01 -0.01 -0.01 0.00 0.01 0.06 -0.02 -0.01 0.00 50 1 -0.01 -0.02 0.00 0.01 0.04 0.00 0.02 -0.02 0.00 51 1 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.02 0.01 52 8 0.00 -0.01 -0.01 0.01 0.00 -0.03 -0.01 0.00 0.04 53 8 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.01 0.00 54 8 0.00 0.01 0.00 0.01 -0.02 -0.02 -0.04 -0.05 -0.02 55 1 0.00 0.01 0.00 0.01 -0.01 -0.03 -0.03 -0.03 -0.03 56 8 -0.02 0.00 -0.01 0.06 -0.07 0.04 -0.01 -0.02 0.00 57 1 0.00 -0.04 -0.01 0.05 -0.04 0.04 0.00 -0.03 0.01 58 6 0.02 -0.01 -0.02 0.01 0.00 -0.02 0.03 -0.01 -0.01 59 8 0.02 -0.01 -0.03 0.02 0.03 0.00 -0.02 -0.01 0.02 60 8 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.10 -0.01 -0.07 61 6 -0.04 0.01 0.03 0.03 0.02 0.05 0.00 -0.01 0.01 62 1 0.18 -0.06 -0.17 0.06 0.04 0.05 0.36 -0.12 -0.31 63 1 -0.36 0.08 -0.06 0.02 -0.01 0.05 -0.43 0.19 -0.15 64 1 0.01 0.01 0.37 0.04 0.00 0.07 0.07 -0.10 0.51 65 6 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.01 66 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 68 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 69 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 70 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 71 1 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 72 1 -0.01 0.00 0.00 -0.01 -0.02 0.01 0.01 0.00 -0.01 73 1 -0.01 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.00 74 1 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.01 75 8 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 76 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 0.01 77 1 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 78 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 79 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 80 8 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.02 0.01 81 1 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.02 82 6 -0.01 0.00 0.00 -0.04 0.01 0.01 -0.01 0.01 0.00 83 8 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 84 8 -0.01 0.00 0.00 -0.09 0.01 0.01 0.04 0.01 -0.01 85 1 0.04 0.01 0.03 0.00 0.00 0.00 0.02 0.04 0.03 86 6 0.01 0.00 0.00 0.03 0.01 -0.01 0.02 0.01 0.00 87 1 0.06 -0.01 -0.09 0.28 -0.11 -0.50 -0.05 0.09 0.15 88 1 0.07 0.01 0.08 0.37 0.11 0.42 -0.08 -0.07 -0.14 89 1 -0.08 0.00 0.01 -0.49 0.03 0.03 0.21 0.00 -0.02 28 29 30 A A A Frequencies -- 143.3134 144.9269 151.6886 Red. masses -- 2.3054 2.1896 4.0368 Frc consts -- 0.0279 0.0271 0.0547 IR Inten -- 1.6459 4.8482 5.0086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 -0.04 0.00 0.00 -0.04 -0.01 -0.02 3 6 -0.03 0.00 0.00 0.01 -0.01 0.00 0.00 -0.02 -0.01 4 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 5 6 -0.03 -0.02 0.00 0.02 -0.01 0.03 0.06 0.03 0.00 6 1 -0.05 0.03 0.01 0.03 -0.06 0.00 0.01 -0.04 0.01 7 1 -0.01 0.03 -0.02 0.00 -0.04 0.01 0.03 -0.04 -0.01 8 1 -0.02 -0.02 0.01 0.08 0.00 0.05 0.12 0.08 0.01 9 1 0.03 0.01 0.02 -0.05 0.00 0.00 -0.01 -0.02 -0.02 10 8 -0.02 -0.01 0.01 -0.06 -0.03 0.02 -0.09 -0.06 -0.04 11 8 -0.01 0.01 0.05 -0.04 0.01 -0.01 -0.07 0.04 0.02 12 8 -0.07 -0.04 -0.01 0.06 0.04 0.00 0.02 0.01 -0.02 13 1 -0.05 -0.08 0.00 0.04 0.09 0.00 0.02 0.03 0.01 14 8 0.04 -0.01 0.02 -0.01 -0.03 -0.01 -0.03 0.03 0.01 15 1 0.03 0.00 -0.03 0.01 -0.02 0.00 -0.04 0.00 0.06 16 6 -0.03 -0.01 -0.01 0.02 0.02 0.02 0.03 0.00 0.02 17 8 -0.03 0.01 -0.01 -0.08 0.05 -0.13 0.02 -0.01 0.00 18 8 -0.02 -0.03 -0.04 0.09 0.01 0.08 0.05 0.02 0.06 19 6 -0.01 0.01 0.02 0.04 0.02 0.04 0.01 -0.01 -0.02 20 1 -0.34 0.17 -0.20 -0.34 0.16 -0.17 0.29 -0.15 0.17 21 1 0.03 0.11 0.44 0.08 0.07 0.58 -0.03 -0.09 -0.37 22 1 0.26 -0.25 -0.16 0.46 -0.20 -0.16 -0.22 0.22 0.13 23 6 0.00 0.01 0.03 -0.02 -0.01 -0.01 -0.03 0.01 0.04 24 6 0.02 0.01 0.01 -0.02 0.00 -0.01 -0.05 0.04 0.04 25 6 0.05 0.02 0.01 -0.03 -0.01 0.00 -0.03 0.05 0.01 26 6 0.04 0.02 0.02 -0.02 0.00 -0.02 -0.04 0.03 0.00 27 6 0.01 0.00 0.04 -0.03 -0.01 -0.02 -0.05 0.02 0.01 28 1 -0.02 0.02 0.03 -0.02 -0.02 -0.01 -0.03 0.01 0.04 29 1 0.07 0.04 0.00 -0.06 -0.03 0.00 -0.04 0.09 -0.01 30 1 0.04 0.00 0.00 -0.01 -0.01 -0.03 -0.04 0.02 -0.01 31 1 0.01 0.01 0.05 -0.02 -0.01 -0.03 -0.04 0.02 0.00 32 1 0.00 0.03 0.00 -0.01 -0.01 0.00 -0.06 0.07 0.06 33 8 0.02 0.03 0.01 -0.02 -0.01 -0.01 -0.05 0.03 0.05 34 8 0.02 -0.03 -0.01 -0.01 0.02 0.00 -0.04 -0.01 0.02 35 8 0.05 0.00 -0.03 -0.02 0.02 0.04 -0.04 0.04 -0.02 36 1 0.04 -0.04 -0.02 -0.03 0.06 0.02 -0.04 0.02 -0.01 37 8 0.05 0.06 0.03 -0.02 0.00 -0.03 -0.03 0.06 0.01 38 1 0.04 0.01 0.03 -0.03 0.00 -0.02 -0.04 0.05 0.02 39 6 0.06 0.00 0.01 0.00 -0.02 -0.02 0.06 0.00 0.02 40 8 0.07 0.03 0.03 0.00 -0.01 -0.01 0.10 0.04 0.05 41 8 0.10 -0.01 -0.03 0.01 -0.02 -0.04 0.12 -0.05 -0.04 42 6 0.01 -0.02 -0.03 0.00 0.01 0.01 -0.03 -0.03 -0.05 43 6 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.02 -0.04 -0.01 44 6 -0.02 0.01 0.01 0.01 -0.01 0.00 -0.03 -0.02 0.03 45 6 -0.01 -0.01 -0.02 0.01 0.00 0.00 -0.03 -0.02 -0.04 46 6 0.01 -0.02 -0.02 -0.01 0.01 0.01 -0.04 -0.03 -0.01 47 1 0.01 -0.02 -0.03 -0.01 0.01 0.01 -0.06 0.00 -0.08 48 1 -0.04 0.00 0.04 0.01 0.00 -0.01 -0.08 -0.04 0.10 49 1 -0.01 -0.02 -0.03 0.01 0.01 0.01 0.02 -0.03 -0.10 50 1 -0.01 -0.02 -0.02 0.00 0.01 0.01 -0.08 -0.04 -0.01 51 1 -0.02 -0.03 -0.01 0.01 0.01 0.01 -0.05 -0.09 0.00 52 8 0.00 -0.02 -0.03 0.00 0.00 0.01 0.02 -0.06 -0.08 53 8 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 0.02 0.02 54 8 0.01 0.05 0.02 0.00 -0.02 0.00 0.04 0.06 0.06 55 1 0.01 0.05 0.03 0.00 -0.03 0.00 0.03 0.02 0.09 56 8 -0.05 -0.01 -0.03 0.01 0.00 0.01 -0.10 0.05 -0.07 57 1 -0.02 -0.05 -0.04 0.00 0.03 0.01 -0.09 0.03 -0.09 58 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.05 -0.05 59 8 0.03 -0.03 -0.04 -0.02 0.01 0.02 0.00 -0.03 -0.02 60 8 -0.06 -0.02 0.03 0.03 0.00 -0.02 0.02 -0.09 -0.06 61 6 -0.04 -0.01 0.01 0.02 0.00 0.00 0.00 -0.03 0.06 62 1 -0.27 0.06 0.21 0.13 -0.03 -0.10 0.04 0.00 0.05 63 1 0.19 -0.16 0.11 -0.09 0.08 -0.05 -0.05 -0.07 0.06 64 1 -0.08 0.10 -0.27 0.04 -0.05 0.13 0.01 -0.03 0.12 65 6 -0.02 0.00 0.00 0.02 0.00 0.00 0.04 -0.01 0.00 66 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 67 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 0.02 0.00 68 6 -0.02 0.00 -0.01 0.02 0.00 0.01 0.02 0.02 0.00 69 6 -0.02 0.00 -0.01 0.01 0.00 0.01 0.03 0.01 0.00 70 1 -0.02 0.00 0.00 0.02 -0.01 0.00 0.03 -0.02 0.01 71 1 0.00 -0.02 -0.02 0.00 0.01 0.01 0.01 0.02 0.00 72 1 -0.03 0.01 0.00 0.02 0.00 0.00 0.02 0.01 0.00 73 1 -0.02 0.00 -0.01 0.02 0.00 0.01 0.04 0.01 0.00 74 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.03 0.02 0.02 75 8 -0.01 0.01 0.00 0.01 -0.01 0.00 0.03 -0.03 0.01 76 8 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.02 77 1 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.03 78 8 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 79 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 80 8 -0.03 0.01 -0.02 0.02 0.00 0.01 0.02 0.02 0.01 81 1 -0.02 0.00 -0.03 0.02 0.00 0.02 0.02 -0.01 -0.02 82 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.06 -0.02 0.00 83 8 -0.02 0.01 0.00 0.03 -0.01 0.00 0.13 -0.02 -0.01 84 8 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 85 1 0.05 0.03 0.05 -0.01 -0.01 0.00 0.07 0.06 0.07 86 6 0.01 0.01 0.00 -0.02 -0.01 0.00 -0.07 -0.02 0.01 87 1 0.00 0.05 0.05 0.00 -0.05 -0.04 -0.05 -0.20 -0.10 88 1 -0.01 -0.03 -0.04 0.01 0.04 0.04 -0.02 0.15 0.12 89 1 0.08 0.00 -0.01 -0.09 0.00 0.01 -0.30 -0.01 0.03 31 32 33 A A A Frequencies -- 153.0789 161.4792 171.8774 Red. masses -- 3.8282 5.5758 4.6191 Frc consts -- 0.0529 0.0857 0.0804 IR Inten -- 1.1117 0.3981 2.3010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.06 0.02 0.07 0.04 0.01 0.06 2 6 0.02 0.00 0.01 0.09 0.04 0.05 0.01 0.01 0.02 3 6 -0.01 0.00 0.01 0.02 0.03 0.01 0.02 0.01 0.00 4 6 -0.01 0.00 0.01 0.01 -0.02 0.02 0.02 -0.02 0.01 5 6 -0.02 -0.01 0.00 -0.04 -0.05 0.04 0.03 -0.01 0.05 6 1 -0.02 0.03 0.01 0.00 0.09 -0.01 0.01 0.02 0.01 7 1 -0.01 0.01 0.01 -0.01 0.00 0.04 0.02 -0.05 0.02 8 1 -0.04 -0.02 0.00 -0.13 -0.14 0.02 0.03 -0.04 0.05 9 1 0.01 0.00 0.01 0.03 0.07 0.05 -0.03 0.03 0.02 10 8 0.02 0.01 0.01 0.18 0.11 0.11 0.05 0.03 0.06 11 8 0.02 0.00 0.01 0.13 -0.05 -0.03 0.03 -0.01 -0.02 12 8 -0.04 -0.03 0.01 -0.03 -0.01 -0.01 0.01 0.02 -0.02 13 1 -0.02 -0.05 0.00 -0.01 -0.06 -0.03 0.01 0.02 -0.05 14 8 0.01 -0.01 0.01 0.05 -0.09 -0.06 0.00 -0.05 -0.03 15 1 0.01 0.00 -0.02 0.05 -0.05 -0.15 0.00 -0.04 -0.07 16 6 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 0.01 17 8 0.00 0.00 0.02 -0.01 0.04 -0.02 0.00 0.03 -0.02 18 8 -0.03 -0.02 -0.04 -0.06 -0.01 -0.12 -0.02 -0.01 -0.06 19 6 -0.02 0.00 0.00 -0.02 0.04 -0.03 -0.01 0.03 -0.04 20 1 -0.07 0.04 -0.04 -0.23 0.16 -0.18 -0.03 0.05 -0.06 21 1 0.00 0.03 0.06 0.02 0.12 0.23 -0.01 0.05 -0.01 22 1 0.01 -0.05 -0.03 0.14 -0.15 -0.15 -0.01 0.00 -0.05 23 6 0.00 0.02 -0.02 0.06 0.02 0.00 0.00 0.02 0.00 24 6 0.01 -0.03 -0.03 -0.02 0.04 0.03 -0.03 0.01 0.02 25 6 0.03 -0.02 0.00 -0.03 0.05 -0.01 -0.04 0.01 -0.01 26 6 0.03 0.00 0.01 -0.03 0.00 -0.01 -0.04 0.00 -0.02 27 6 0.01 0.01 0.01 0.05 0.00 -0.02 -0.01 0.01 -0.02 28 1 -0.02 0.02 -0.02 0.09 0.01 0.00 0.02 0.02 0.00 29 1 0.05 -0.02 0.00 -0.04 0.07 -0.01 -0.04 0.04 -0.02 30 1 0.04 0.00 0.01 -0.07 0.01 0.01 -0.04 0.01 -0.01 31 1 0.00 0.01 0.02 0.04 -0.05 -0.02 -0.01 -0.02 -0.02 32 1 0.00 -0.04 -0.06 -0.03 0.06 0.03 -0.04 0.02 0.02 33 8 0.02 0.03 -0.04 0.02 0.00 0.05 -0.02 0.01 0.02 34 8 -0.01 -0.06 -0.01 -0.03 0.04 0.04 -0.04 -0.01 0.03 35 8 0.04 -0.04 -0.01 -0.06 0.06 -0.03 -0.06 0.00 -0.04 36 1 0.06 -0.08 0.01 -0.05 0.05 -0.02 -0.02 -0.05 -0.01 37 8 0.03 0.02 0.01 -0.06 -0.08 -0.02 -0.07 -0.02 -0.04 38 1 0.03 0.00 0.00 -0.04 -0.05 -0.05 -0.06 0.00 -0.05 39 6 -0.01 0.01 -0.01 -0.01 0.02 0.04 -0.01 0.02 0.01 40 8 -0.01 0.01 0.00 -0.03 -0.01 0.00 -0.01 0.02 0.01 41 8 -0.01 0.01 -0.01 -0.08 0.04 0.10 -0.03 0.01 0.03 42 6 0.02 0.00 0.08 -0.07 -0.03 -0.06 0.03 0.03 0.01 43 6 0.01 0.07 0.02 -0.03 -0.06 -0.03 -0.02 0.01 0.04 44 6 -0.04 0.03 -0.03 -0.02 -0.02 0.04 -0.04 -0.02 -0.01 45 6 -0.05 0.00 0.00 -0.01 0.00 -0.02 -0.04 0.00 0.02 46 6 0.00 -0.03 0.02 -0.04 -0.01 0.00 -0.03 -0.01 0.03 47 1 0.02 -0.03 0.08 -0.11 -0.04 -0.10 0.05 0.14 0.04 48 1 -0.03 0.07 -0.10 -0.05 -0.06 0.12 0.01 0.01 -0.09 49 1 -0.07 -0.02 -0.02 0.04 -0.01 -0.07 -0.03 -0.01 0.00 50 1 0.03 -0.06 0.01 -0.08 0.00 0.01 -0.04 -0.01 0.03 51 1 0.02 0.12 0.01 -0.05 -0.13 -0.01 -0.02 0.03 0.04 52 8 0.02 0.05 0.08 0.00 -0.07 -0.10 -0.01 0.01 0.04 53 8 0.02 0.09 0.01 0.00 -0.01 -0.01 0.00 0.02 0.05 54 8 -0.11 -0.04 -0.05 0.05 0.07 0.07 -0.11 -0.13 -0.04 55 1 -0.10 -0.02 -0.09 0.03 0.02 0.09 -0.10 -0.09 -0.06 56 8 -0.06 0.02 0.00 -0.07 0.07 -0.04 -0.06 0.04 0.01 57 1 -0.03 -0.03 0.01 -0.08 0.09 -0.05 -0.04 0.01 0.02 58 6 0.00 0.01 0.07 -0.07 -0.05 -0.03 0.13 0.01 -0.08 59 8 -0.04 -0.03 0.03 -0.10 0.01 0.05 0.24 -0.03 -0.17 60 8 0.00 0.07 0.05 -0.01 -0.12 -0.07 0.06 0.03 -0.02 61 6 -0.04 -0.02 -0.11 0.08 -0.07 0.03 -0.12 0.08 0.13 62 1 -0.01 -0.11 -0.20 0.24 -0.03 -0.05 -0.35 0.14 0.32 63 1 -0.08 0.11 -0.16 0.05 0.02 -0.01 -0.15 -0.24 0.24 64 1 -0.04 -0.04 -0.06 0.10 -0.24 0.13 -0.12 0.44 0.04 65 6 0.04 -0.03 0.00 0.02 0.00 0.00 0.01 -0.01 -0.01 66 6 0.03 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 -0.01 67 6 0.02 0.01 -0.02 0.00 0.01 0.01 0.01 -0.01 0.00 68 6 -0.03 0.04 -0.03 0.01 0.01 0.01 0.03 -0.01 0.00 69 6 0.01 0.03 -0.02 0.01 0.01 0.00 0.01 -0.01 0.02 70 1 0.01 -0.04 0.02 0.01 -0.01 0.01 0.02 -0.01 -0.01 71 1 0.03 -0.02 -0.06 0.00 0.03 0.01 0.01 0.00 0.01 72 1 -0.04 0.03 -0.01 0.01 0.01 0.01 0.06 0.00 -0.02 73 1 0.03 0.02 -0.01 0.01 0.02 -0.01 0.03 -0.03 0.03 74 1 0.05 0.03 0.03 0.01 0.01 0.01 0.01 -0.01 -0.01 75 8 0.03 -0.06 0.03 0.01 -0.01 0.00 0.01 -0.01 -0.01 76 8 0.01 0.02 -0.03 -0.01 0.00 0.00 0.01 -0.01 -0.01 77 1 0.02 0.01 -0.05 -0.01 0.00 -0.01 0.00 -0.01 -0.01 78 8 0.05 0.02 0.03 -0.01 0.01 0.00 0.01 -0.01 -0.01 79 1 0.01 0.02 0.00 0.01 0.02 0.02 0.00 -0.01 -0.02 80 8 -0.04 0.06 -0.05 0.00 0.03 0.01 0.06 -0.04 0.03 81 1 -0.03 0.10 -0.02 0.01 0.00 -0.03 0.04 -0.07 0.03 82 6 0.08 -0.05 -0.01 0.04 0.00 0.00 0.01 -0.01 -0.01 83 8 0.19 -0.06 -0.01 0.08 0.00 0.00 0.01 -0.02 0.00 84 8 -0.05 -0.04 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 85 1 -0.01 0.03 0.00 0.00 -0.04 -0.02 -0.01 0.03 0.00 86 6 -0.12 -0.05 0.03 -0.04 0.00 0.00 -0.01 -0.02 0.01 87 1 -0.07 -0.33 -0.19 -0.05 -0.09 -0.02 -0.01 -0.03 0.01 88 1 -0.02 0.24 0.23 -0.05 0.09 0.02 -0.01 0.01 0.02 89 1 -0.52 -0.05 0.07 -0.12 0.01 0.01 -0.03 -0.02 0.02 34 35 36 A A A Frequencies -- 186.3550 193.4084 195.5696 Red. masses -- 6.3438 6.7698 6.8784 Frc consts -- 0.1298 0.1492 0.1550 IR Inten -- 2.4676 1.2981 3.4542 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.18 -0.01 0.00 -0.06 0.01 0.00 0.03 2 6 -0.07 0.05 0.05 0.03 -0.02 -0.01 0.00 0.02 0.02 3 6 0.03 0.02 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 4 6 0.08 -0.05 0.03 -0.03 0.01 -0.01 0.02 0.00 0.01 5 6 0.20 0.03 0.16 -0.07 -0.02 -0.05 0.03 0.01 0.03 6 1 0.03 -0.02 0.04 -0.01 0.01 -0.02 0.00 0.02 0.01 7 1 0.12 -0.20 0.03 -0.04 0.07 -0.01 0.02 -0.03 0.01 8 1 0.31 0.03 0.20 -0.12 -0.03 -0.07 0.05 0.01 0.03 9 1 -0.11 0.08 0.04 0.04 -0.03 -0.01 0.00 0.03 0.01 10 8 -0.07 -0.01 0.13 0.05 0.02 -0.04 -0.01 0.00 0.02 11 8 -0.06 0.04 0.02 0.03 -0.02 -0.01 -0.01 0.03 0.03 12 8 0.07 0.11 -0.14 -0.02 -0.04 0.05 0.00 0.02 -0.03 13 1 0.04 0.18 -0.13 -0.01 -0.06 0.04 0.00 0.02 -0.02 14 8 -0.04 -0.07 -0.07 0.02 0.01 0.01 -0.01 0.00 -0.01 15 1 -0.08 -0.10 -0.08 0.04 0.03 0.01 -0.02 -0.01 -0.02 16 6 -0.01 0.02 0.02 0.01 0.00 -0.01 -0.02 0.00 0.00 17 8 -0.01 0.07 0.01 0.01 -0.02 -0.01 0.00 0.00 0.02 18 8 -0.11 -0.04 -0.21 0.04 0.02 0.07 -0.04 -0.02 -0.06 19 6 -0.07 0.07 -0.11 0.03 -0.02 0.03 -0.02 0.00 -0.01 20 1 0.02 0.08 -0.11 0.00 -0.02 0.03 0.00 0.01 -0.02 21 1 -0.07 0.08 -0.23 0.03 -0.02 0.08 -0.02 0.01 -0.04 22 1 -0.19 0.04 -0.08 0.08 -0.01 0.02 -0.05 -0.01 -0.01 23 6 -0.05 0.00 0.01 0.01 0.02 0.00 -0.02 -0.01 -0.02 24 6 -0.01 -0.04 0.01 -0.01 0.02 0.02 0.00 -0.05 -0.02 25 6 -0.02 -0.04 0.02 -0.02 0.02 -0.01 0.04 -0.05 0.02 26 6 -0.03 -0.01 0.04 -0.01 0.01 -0.02 0.05 0.00 0.04 27 6 -0.05 0.01 0.01 0.01 0.00 -0.01 0.00 0.01 0.02 28 1 -0.05 0.00 0.01 0.03 0.02 0.01 -0.04 -0.02 -0.03 29 1 0.01 -0.02 0.01 -0.03 0.03 -0.01 0.08 -0.06 0.02 30 1 -0.02 0.01 0.06 -0.01 -0.01 -0.04 0.05 0.01 0.06 31 1 -0.04 0.03 0.01 0.00 -0.02 -0.01 -0.01 0.04 0.04 32 1 0.02 -0.06 0.02 -0.03 0.04 0.02 0.01 -0.08 -0.06 33 8 -0.04 0.00 0.00 -0.01 -0.01 0.02 0.01 0.02 -0.05 34 8 0.02 -0.02 -0.02 -0.02 -0.01 0.02 0.00 -0.04 -0.03 35 8 -0.03 -0.08 -0.04 -0.03 0.03 -0.01 0.09 -0.10 0.02 36 1 0.00 -0.17 0.01 0.00 0.03 0.01 0.04 -0.10 0.01 37 8 -0.05 -0.03 0.03 -0.03 0.02 -0.04 0.07 0.00 0.06 38 1 -0.03 -0.01 0.00 -0.03 0.02 -0.04 0.07 -0.01 0.07 39 6 0.01 -0.01 0.00 -0.01 0.02 0.01 0.01 -0.03 -0.02 40 8 0.04 0.02 0.01 -0.01 0.01 0.01 0.03 0.00 0.01 41 8 0.05 -0.05 -0.04 -0.03 0.03 0.03 0.05 -0.06 -0.05 42 6 0.03 -0.02 0.04 0.01 -0.02 0.07 -0.04 0.08 -0.09 43 6 0.04 0.04 -0.03 0.03 0.04 -0.12 -0.03 -0.03 -0.04 44 6 0.03 0.04 -0.04 -0.02 0.08 -0.08 -0.04 -0.01 0.00 45 6 0.02 -0.02 -0.04 -0.02 -0.01 -0.04 -0.05 0.06 0.03 46 6 0.03 -0.03 -0.02 -0.01 -0.04 0.01 -0.03 0.08 -0.02 47 1 0.04 -0.05 0.04 0.03 -0.01 0.09 -0.06 0.06 -0.11 48 1 -0.04 0.04 0.02 -0.09 0.04 0.03 0.03 -0.01 -0.04 49 1 -0.04 -0.02 0.00 -0.10 -0.03 -0.01 0.01 0.07 0.02 50 1 0.04 -0.06 -0.03 -0.01 -0.08 -0.01 -0.05 0.13 0.00 51 1 0.07 0.07 -0.04 0.15 0.10 -0.14 -0.03 -0.05 -0.04 52 8 0.02 0.04 0.04 -0.03 0.06 0.08 -0.02 0.00 -0.10 53 8 0.01 -0.01 -0.06 -0.05 -0.11 -0.22 -0.01 -0.06 -0.03 54 8 0.08 0.13 -0.01 -0.01 0.30 -0.07 -0.16 -0.03 -0.05 55 1 0.08 0.13 0.01 -0.02 0.27 -0.11 -0.16 0.00 -0.13 56 8 0.08 -0.09 -0.01 0.06 -0.05 -0.01 -0.13 0.08 0.01 57 1 0.08 -0.08 0.00 0.06 -0.04 0.03 -0.07 -0.04 -0.02 58 6 0.02 -0.01 0.06 0.06 -0.04 0.03 -0.09 0.12 -0.04 59 8 -0.02 -0.05 0.05 0.06 -0.09 -0.02 -0.08 0.19 0.03 60 8 0.02 0.02 0.05 0.06 -0.01 0.02 -0.09 0.06 -0.02 61 6 -0.03 -0.03 -0.07 -0.09 -0.03 -0.03 0.14 0.12 0.02 62 1 -0.03 -0.10 -0.13 -0.16 -0.10 -0.04 0.23 0.19 0.02 63 1 -0.04 0.06 -0.10 -0.15 -0.05 -0.03 0.21 0.16 0.02 64 1 -0.03 -0.04 -0.06 -0.09 0.10 -0.01 0.13 -0.07 0.00 65 6 -0.01 0.00 0.01 -0.04 0.00 0.05 0.00 -0.01 0.02 66 6 -0.01 0.01 0.01 -0.01 0.02 0.05 0.00 0.00 0.02 67 6 -0.01 0.00 0.00 -0.02 -0.01 0.02 0.01 -0.02 0.03 68 6 -0.02 0.00 0.00 0.05 -0.03 0.02 0.12 -0.05 0.04 69 6 -0.02 0.00 -0.02 -0.07 0.00 -0.08 0.00 -0.02 0.01 70 1 -0.02 0.00 0.02 -0.11 -0.02 0.11 -0.01 -0.01 0.03 71 1 -0.01 0.00 -0.01 -0.02 0.03 0.05 -0.01 0.04 0.10 72 1 -0.01 0.01 0.00 0.13 0.07 -0.03 0.21 0.03 -0.04 73 1 -0.05 0.02 -0.03 -0.18 0.08 -0.12 -0.03 -0.01 0.00 74 1 -0.01 0.01 0.02 -0.01 0.05 0.10 -0.01 0.01 0.05 75 8 -0.01 0.00 0.02 -0.01 -0.02 0.08 0.01 -0.01 0.02 76 8 0.00 0.02 0.00 -0.02 0.07 0.01 -0.01 0.02 0.00 77 1 0.00 0.01 0.00 -0.02 0.05 -0.04 -0.02 0.01 -0.03 78 8 -0.01 0.00 0.00 -0.05 -0.02 -0.06 -0.04 -0.02 -0.05 79 1 -0.01 -0.01 -0.01 0.04 -0.03 0.01 0.11 -0.02 0.06 80 8 -0.01 0.00 0.01 0.16 -0.13 0.15 0.23 -0.18 0.16 81 1 -0.01 0.01 0.03 0.09 -0.19 0.23 0.16 -0.28 0.20 82 6 -0.02 0.00 0.01 0.02 -0.02 0.05 0.01 -0.02 0.02 83 8 -0.03 0.00 0.01 0.08 0.01 0.02 0.02 -0.01 0.01 84 8 -0.03 -0.01 0.01 -0.02 -0.04 0.04 0.00 -0.03 0.01 85 1 0.02 0.05 0.03 -0.01 0.01 0.00 0.02 0.01 0.00 86 6 0.02 0.00 -0.01 -0.04 -0.01 -0.03 -0.01 -0.02 -0.01 87 1 0.03 0.02 -0.02 -0.05 -0.12 -0.05 -0.01 -0.05 -0.02 88 1 0.02 -0.04 -0.01 -0.05 0.04 -0.03 -0.01 0.00 0.00 89 1 0.04 0.01 -0.02 -0.10 0.03 -0.06 -0.04 -0.01 -0.01 37 38 39 A A A Frequencies -- 207.9985 215.0026 220.2642 Red. masses -- 6.9199 5.1224 6.4610 Frc consts -- 0.1764 0.1395 0.1847 IR Inten -- 0.5575 4.0422 1.5210 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.00 0.00 0.01 -0.04 -0.07 0.03 2 6 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.04 -0.01 -0.04 3 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.02 0.01 0.03 4 6 -0.01 0.00 -0.01 0.02 0.00 0.00 0.05 0.00 0.04 5 6 -0.03 -0.01 -0.02 0.03 0.02 0.01 0.12 0.04 0.08 6 1 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.04 0.08 7 1 -0.02 0.03 -0.01 0.02 -0.02 -0.01 0.08 -0.11 0.06 8 1 -0.05 -0.02 -0.03 0.05 0.02 0.02 0.21 0.10 0.10 9 1 0.01 -0.01 -0.01 0.02 0.03 0.01 -0.10 -0.05 -0.03 10 8 0.03 0.01 -0.01 -0.02 0.01 0.01 -0.14 -0.12 0.00 11 8 0.01 -0.02 -0.01 -0.01 0.01 0.06 -0.03 0.06 -0.15 12 8 0.00 -0.01 0.02 0.01 0.04 -0.06 -0.05 -0.05 0.01 13 1 0.00 -0.01 0.01 0.01 0.06 0.02 -0.03 -0.11 -0.08 14 8 0.02 -0.01 0.00 -0.01 0.02 0.00 -0.10 0.04 0.02 15 1 0.03 0.01 -0.01 -0.02 0.00 0.02 -0.17 -0.02 0.06 16 6 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.04 -0.07 0.02 17 8 0.00 0.00 -0.02 0.00 0.00 0.02 -0.04 0.00 0.03 18 8 0.03 0.02 0.04 -0.04 -0.02 -0.05 0.00 -0.10 0.00 19 6 0.02 0.00 0.00 -0.01 -0.01 -0.01 -0.13 0.07 0.03 20 1 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.20 0.06 0.03 21 1 0.02 -0.01 0.02 -0.01 -0.01 -0.03 -0.10 0.15 0.04 22 1 0.04 0.01 0.00 -0.04 -0.02 -0.01 -0.15 0.04 0.03 23 6 0.00 0.03 0.01 0.01 -0.10 0.03 0.11 0.03 -0.05 24 6 -0.02 0.00 0.02 0.05 0.11 -0.02 0.03 0.01 -0.03 25 6 -0.04 0.00 0.00 0.06 0.12 -0.04 0.06 0.02 -0.03 26 6 -0.04 0.00 -0.01 0.04 0.00 0.00 0.07 0.01 -0.06 27 6 -0.01 0.00 0.00 0.03 -0.04 0.03 0.06 0.05 -0.12 28 1 0.01 0.03 0.02 0.02 -0.11 0.02 0.14 0.01 -0.07 29 1 -0.04 0.04 -0.01 0.01 0.03 -0.01 0.01 -0.01 -0.03 30 1 0.00 -0.01 -0.03 -0.08 0.00 0.01 0.03 0.07 0.01 31 1 -0.01 -0.02 -0.01 0.03 -0.03 0.03 0.12 0.08 -0.17 32 1 -0.01 0.00 0.02 -0.01 0.23 0.08 -0.01 0.01 -0.10 33 8 -0.01 0.01 0.02 -0.02 -0.12 0.04 0.11 0.05 -0.03 34 8 -0.01 -0.02 0.02 0.03 0.03 -0.03 -0.02 0.02 0.07 35 8 -0.06 -0.01 -0.05 -0.04 0.32 0.10 0.12 0.02 0.05 36 1 0.00 -0.09 0.01 -0.20 0.66 -0.12 0.15 0.05 0.04 37 8 -0.07 0.04 -0.05 0.10 -0.07 0.07 0.08 -0.13 -0.03 38 1 -0.06 0.04 -0.08 0.08 -0.08 0.12 0.07 -0.16 0.00 39 6 0.00 0.03 0.02 -0.02 -0.09 -0.03 0.03 0.04 0.01 40 8 0.00 0.04 0.02 -0.03 -0.13 -0.10 -0.03 -0.01 -0.01 41 8 -0.01 0.03 0.03 0.00 -0.03 -0.06 -0.05 0.09 0.08 42 6 0.05 -0.02 -0.02 0.02 -0.01 0.00 -0.02 -0.02 0.01 43 6 0.06 0.09 -0.02 -0.01 0.03 0.01 0.02 -0.03 -0.04 44 6 -0.02 0.06 -0.03 -0.02 0.02 0.00 0.00 -0.01 0.02 45 6 -0.03 0.00 -0.03 -0.02 0.00 0.00 0.01 0.03 0.05 46 6 0.00 -0.04 0.01 0.03 0.00 -0.03 -0.02 0.00 0.09 47 1 -0.05 -0.03 -0.12 0.02 -0.03 0.01 -0.06 0.01 -0.02 48 1 -0.06 0.08 -0.04 -0.01 0.03 -0.03 0.03 -0.03 0.04 49 1 -0.05 -0.03 -0.06 -0.03 0.00 0.01 0.04 0.00 -0.02 50 1 -0.01 -0.06 0.01 0.03 0.00 -0.03 -0.02 0.02 0.09 51 1 -0.08 0.09 -0.01 -0.03 0.04 0.01 0.05 -0.05 -0.04 52 8 0.21 -0.03 -0.12 0.01 0.01 0.01 0.03 -0.04 -0.03 53 8 0.14 0.23 0.12 0.00 0.05 0.03 0.01 -0.02 -0.07 54 8 -0.06 0.10 -0.05 -0.07 0.00 -0.02 -0.07 0.06 0.00 55 1 -0.03 0.23 -0.08 -0.06 0.03 -0.04 -0.06 0.08 -0.07 56 8 -0.06 0.03 -0.04 -0.06 -0.03 -0.01 0.02 0.17 0.05 57 1 -0.06 0.04 -0.05 -0.03 -0.09 -0.05 -0.02 0.24 0.09 58 6 0.02 -0.02 0.05 0.01 -0.02 0.02 0.00 -0.05 -0.02 59 8 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.02 -0.05 -0.03 60 8 0.01 0.00 0.05 0.00 -0.01 0.03 0.01 -0.06 -0.03 61 6 -0.02 -0.03 -0.07 -0.03 -0.02 -0.03 -0.02 -0.04 0.03 62 1 -0.01 -0.10 -0.13 -0.06 -0.05 -0.04 -0.03 -0.02 0.05 63 1 0.00 0.08 -0.11 -0.04 0.00 -0.03 -0.05 -0.09 0.04 64 1 -0.02 -0.07 -0.08 -0.03 0.01 -0.03 -0.02 0.00 0.04 65 6 0.03 -0.04 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 66 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.03 67 6 0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 0.02 0.01 68 6 0.03 0.02 -0.01 0.01 0.00 -0.01 -0.01 0.02 0.01 69 6 0.04 0.01 0.06 -0.01 0.01 0.01 0.01 0.01 -0.03 70 1 0.08 0.03 -0.04 -0.01 0.00 0.00 -0.01 0.04 0.01 71 1 0.02 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.04 0.00 72 1 0.07 0.05 -0.06 0.03 0.03 -0.03 -0.02 0.01 0.02 73 1 0.09 -0.05 0.09 0.00 -0.01 0.01 -0.02 0.05 -0.04 74 1 0.05 0.02 0.02 0.01 0.00 0.00 0.04 0.05 0.07 75 8 0.03 -0.06 0.02 -0.01 -0.01 0.01 0.03 -0.04 0.05 76 8 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.04 -0.01 77 1 0.01 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.02 -0.05 78 8 0.04 0.02 0.04 0.01 0.00 0.01 -0.01 0.02 -0.01 79 1 0.07 0.04 0.08 0.03 0.01 0.03 -0.03 0.00 -0.03 80 8 0.10 -0.10 0.02 0.04 -0.05 0.01 -0.02 0.06 0.02 81 1 0.06 -0.12 0.08 0.02 -0.06 0.04 -0.01 0.05 -0.01 82 6 -0.12 -0.07 -0.04 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 83 8 -0.25 -0.09 0.00 0.00 -0.02 0.00 -0.06 -0.03 -0.01 84 8 -0.14 -0.06 -0.03 0.00 -0.01 -0.01 -0.05 -0.01 -0.03 85 1 0.00 0.04 0.02 -0.05 -0.18 -0.05 0.02 -0.05 -0.05 86 6 0.11 -0.08 0.06 0.00 -0.01 0.01 0.03 -0.02 0.04 87 1 0.20 0.19 0.02 0.00 -0.01 0.01 0.05 0.06 0.04 88 1 0.20 -0.27 0.11 0.00 0.00 0.02 0.05 -0.04 0.06 89 1 0.22 -0.14 0.09 -0.01 -0.02 0.02 0.05 -0.06 0.07 40 41 42 A A A Frequencies -- 223.0233 243.3305 245.3783 Red. masses -- 6.0426 6.0330 5.2351 Frc consts -- 0.1771 0.2105 0.1857 IR Inten -- 4.3839 4.3931 9.2710 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.01 0.03 0.00 0.00 0.02 0.03 2 6 0.01 0.01 0.02 -0.03 -0.01 0.04 -0.01 0.04 -0.01 3 6 -0.01 0.00 -0.01 -0.03 -0.04 -0.03 -0.03 0.08 0.04 4 6 -0.02 0.00 -0.01 -0.03 -0.04 -0.02 -0.05 0.04 0.02 5 6 -0.04 -0.01 -0.02 -0.04 -0.03 -0.04 -0.06 0.01 0.05 6 1 0.00 0.00 -0.02 0.00 -0.10 -0.04 -0.04 0.10 0.02 7 1 -0.02 0.03 -0.01 -0.03 0.01 -0.06 -0.06 0.09 0.03 8 1 -0.06 -0.03 -0.03 -0.08 -0.07 -0.05 -0.03 0.06 0.06 9 1 0.04 0.02 0.01 0.01 0.01 0.03 -0.03 0.03 0.00 10 8 0.04 0.04 0.00 0.04 0.06 0.01 -0.05 -0.01 0.02 11 8 0.01 -0.01 0.05 -0.02 -0.08 0.11 -0.04 0.09 -0.02 12 8 0.01 0.02 0.00 0.07 0.09 -0.15 -0.08 -0.04 0.24 13 1 0.01 0.03 0.03 0.01 0.21 -0.09 -0.03 -0.12 0.29 14 8 0.03 -0.01 -0.01 0.01 0.02 0.09 0.10 -0.13 -0.18 15 1 0.05 0.01 -0.03 0.08 0.02 0.24 0.08 -0.02 -0.52 16 6 0.01 0.02 -0.01 0.01 0.03 -0.01 0.03 0.04 -0.01 17 8 0.01 0.00 0.00 0.01 0.01 -0.01 0.04 0.00 0.00 18 8 -0.01 0.02 -0.01 -0.01 0.03 -0.03 0.00 0.03 -0.07 19 6 0.04 -0.02 -0.01 0.05 -0.02 -0.02 0.13 -0.09 -0.05 20 1 0.06 -0.02 -0.01 0.09 -0.02 -0.02 0.26 -0.07 -0.04 21 1 0.03 -0.05 -0.02 0.04 -0.06 -0.04 0.09 -0.19 -0.12 22 1 0.04 -0.02 -0.01 0.05 -0.02 -0.02 0.11 -0.06 -0.04 23 6 -0.04 -0.02 0.01 -0.06 -0.04 0.00 -0.06 0.00 -0.05 24 6 -0.01 0.00 0.00 0.03 -0.02 -0.07 -0.04 0.00 -0.01 25 6 0.00 0.00 0.01 0.00 -0.04 -0.01 0.01 0.01 -0.01 26 6 -0.01 0.00 0.02 -0.01 -0.04 0.04 0.01 0.05 0.00 27 6 -0.02 -0.01 0.04 -0.03 -0.08 0.10 -0.03 0.07 -0.05 28 1 -0.06 -0.02 0.00 -0.19 -0.02 -0.02 -0.02 -0.03 -0.06 29 1 0.01 -0.01 0.01 0.03 -0.07 0.01 0.00 -0.01 0.00 30 1 -0.01 -0.01 0.01 0.00 -0.10 -0.03 -0.04 0.09 0.07 31 1 -0.04 -0.01 0.06 -0.06 -0.09 0.13 -0.05 0.10 -0.02 32 1 -0.01 0.00 0.01 0.03 -0.08 -0.15 -0.05 0.02 -0.01 33 8 -0.04 -0.01 0.00 0.06 0.09 -0.11 -0.07 -0.01 -0.02 34 8 -0.01 -0.01 -0.02 -0.01 0.03 0.03 -0.05 0.01 0.02 35 8 -0.01 0.00 0.01 -0.04 -0.01 -0.03 0.06 0.00 0.05 36 1 -0.04 0.02 -0.01 -0.02 -0.03 -0.01 0.03 0.06 0.02 37 8 0.00 0.03 0.03 0.02 0.09 0.05 0.05 -0.05 0.06 38 1 0.01 0.03 0.04 0.02 0.08 0.05 0.04 0.00 0.10 39 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.05 40 8 0.01 -0.01 -0.01 -0.04 -0.05 -0.04 0.00 0.00 -0.01 41 8 0.02 -0.05 -0.04 0.00 -0.03 -0.07 0.01 -0.11 -0.09 42 6 -0.02 0.01 0.01 0.00 -0.03 0.02 -0.02 0.00 0.02 43 6 0.00 -0.04 0.00 0.06 -0.05 -0.04 0.03 -0.01 -0.01 44 6 0.01 -0.03 0.02 0.02 -0.01 0.04 0.01 0.00 0.00 45 6 0.00 -0.01 0.01 0.03 0.04 0.10 0.01 0.01 0.02 46 6 -0.01 0.01 -0.02 0.01 0.01 0.10 -0.03 0.00 0.05 47 1 0.02 0.01 0.06 -0.05 -0.01 -0.02 -0.05 0.03 0.00 48 1 0.01 -0.03 0.02 0.09 -0.05 0.04 0.01 -0.01 0.01 49 1 0.03 0.01 0.01 0.08 0.00 0.00 0.02 0.00 0.00 50 1 0.00 0.01 -0.02 0.05 0.07 0.11 -0.02 0.01 0.05 51 1 0.08 -0.04 -0.01 0.10 -0.07 -0.04 0.03 -0.01 -0.01 52 8 -0.09 0.03 0.06 0.07 -0.06 -0.03 0.03 -0.01 -0.01 53 8 -0.04 -0.13 -0.08 0.05 -0.03 -0.08 0.04 0.00 -0.01 54 8 0.01 -0.02 0.02 -0.12 0.05 0.00 -0.01 0.03 0.00 55 1 0.00 -0.03 0.01 -0.11 0.09 -0.12 0.00 0.04 -0.02 56 8 -0.03 -0.02 0.00 0.02 0.23 0.09 0.04 0.08 0.04 57 1 0.00 -0.07 -0.01 -0.04 0.35 0.14 0.00 0.16 0.08 58 6 -0.01 0.01 -0.01 0.01 -0.05 0.00 0.01 -0.02 0.00 59 8 0.01 0.02 -0.02 0.02 -0.07 -0.02 0.02 -0.03 -0.01 60 8 -0.01 0.01 -0.02 0.03 -0.06 -0.02 0.02 -0.02 -0.01 61 6 0.01 0.02 0.02 -0.02 -0.06 0.02 -0.02 -0.02 0.00 62 1 0.02 0.03 0.03 -0.03 -0.05 0.03 -0.03 -0.02 0.01 63 1 0.00 -0.01 0.03 -0.05 -0.09 0.03 -0.03 -0.03 0.00 64 1 0.01 0.02 0.03 -0.02 -0.02 0.04 -0.01 0.01 0.01 65 6 0.05 0.00 -0.04 0.03 -0.02 0.03 0.02 -0.01 0.01 66 6 0.09 0.04 0.08 0.00 0.00 0.00 0.00 0.00 -0.01 67 6 0.04 0.06 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 68 6 0.03 0.04 0.06 -0.02 -0.01 0.00 0.00 0.00 0.00 69 6 0.05 0.02 -0.03 0.03 -0.02 -0.03 0.02 -0.01 0.00 70 1 0.02 0.16 -0.03 0.02 -0.06 0.03 0.03 -0.05 0.01 71 1 0.06 0.14 0.03 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.01 -0.01 0.09 -0.04 -0.03 0.03 -0.01 -0.02 0.01 73 1 0.04 0.11 -0.06 -0.01 0.01 -0.04 0.02 0.00 0.00 74 1 0.14 0.13 0.18 -0.02 -0.01 0.00 0.00 -0.01 -0.02 75 8 0.11 -0.11 0.14 0.02 0.02 -0.03 0.01 0.01 -0.03 76 8 0.02 0.11 -0.04 -0.02 -0.01 0.00 -0.01 -0.02 -0.01 77 1 -0.03 0.05 -0.16 -0.01 -0.01 0.00 -0.01 -0.01 0.00 78 8 -0.02 0.06 -0.07 -0.01 -0.01 -0.01 0.00 0.00 0.00 79 1 -0.08 0.00 -0.14 -0.04 -0.02 -0.04 -0.02 0.00 -0.02 80 8 -0.02 0.22 0.08 -0.05 0.07 -0.01 -0.02 0.03 -0.01 81 1 0.01 0.23 0.01 -0.03 0.08 -0.05 0.00 0.04 -0.03 82 6 -0.05 -0.06 -0.15 0.00 0.01 0.08 0.00 0.00 0.05 83 8 -0.12 -0.13 -0.08 -0.03 0.04 0.05 -0.03 0.01 0.03 84 8 -0.07 -0.03 -0.14 -0.04 0.00 0.08 -0.02 -0.01 0.05 85 1 -0.01 0.00 0.01 -0.02 -0.05 -0.06 -0.03 0.04 0.00 86 6 0.06 -0.07 0.18 0.01 0.00 -0.08 0.01 -0.01 -0.05 87 1 0.10 0.17 0.20 0.02 -0.02 -0.11 0.02 -0.01 -0.07 88 1 0.11 -0.05 0.23 0.02 -0.09 -0.09 0.02 -0.08 -0.06 89 1 0.13 -0.25 0.29 0.02 0.09 -0.13 0.02 0.04 -0.08 43 44 45 A A A Frequencies -- 253.2441 260.1914 270.7803 Red. masses -- 5.8412 6.4642 4.9015 Frc consts -- 0.2207 0.2578 0.2117 IR Inten -- 12.1998 19.7157 2.6129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.01 0.03 0.06 -0.03 -0.03 0.06 2 6 -0.02 0.01 0.01 -0.13 -0.02 -0.02 -0.13 0.00 0.00 3 6 -0.02 0.00 0.00 -0.09 0.00 -0.01 -0.09 -0.02 0.02 4 6 -0.02 0.00 0.00 -0.06 0.00 -0.02 -0.11 -0.05 0.05 5 6 -0.03 -0.01 0.00 -0.03 0.02 0.06 -0.15 -0.10 0.03 6 1 -0.01 -0.01 -0.01 -0.04 -0.09 -0.01 -0.07 -0.07 0.01 7 1 -0.02 0.02 -0.01 -0.05 0.03 -0.08 -0.12 0.03 0.01 8 1 -0.03 -0.01 0.00 0.09 0.08 0.09 -0.21 -0.14 0.01 9 1 -0.01 0.01 0.01 -0.13 0.02 -0.03 -0.22 -0.03 0.01 10 8 0.00 0.01 0.01 -0.15 -0.06 0.01 -0.02 0.04 0.07 11 8 -0.02 0.00 0.03 -0.10 -0.06 0.00 -0.05 -0.05 -0.15 12 8 0.00 0.03 -0.01 0.02 0.06 0.12 -0.01 0.11 -0.08 13 1 -0.01 0.05 0.01 -0.02 0.15 0.16 -0.08 0.23 -0.20 14 8 0.02 -0.02 0.01 0.08 -0.10 -0.09 -0.02 -0.01 0.18 15 1 0.04 0.00 0.00 0.12 0.00 -0.25 0.12 0.01 0.38 16 6 0.01 0.01 -0.01 0.03 0.07 0.01 0.05 -0.01 -0.01 17 8 0.01 0.00 0.00 0.01 0.03 0.00 0.06 0.00 -0.01 18 8 0.00 0.01 -0.03 -0.01 0.06 -0.03 0.07 -0.07 -0.11 19 6 0.04 -0.03 -0.02 0.12 -0.07 -0.06 0.16 -0.10 -0.07 20 1 0.09 -0.02 -0.02 0.28 -0.06 -0.05 0.30 -0.08 -0.07 21 1 0.03 -0.06 -0.04 0.08 -0.20 -0.15 0.12 -0.22 -0.13 22 1 0.04 -0.02 -0.01 0.10 -0.03 -0.04 0.15 -0.08 -0.06 23 6 -0.02 -0.01 -0.02 0.11 -0.02 0.09 0.02 0.04 -0.02 24 6 0.00 -0.02 -0.04 0.11 0.00 -0.01 -0.02 0.03 0.03 25 6 0.00 -0.03 0.00 0.02 -0.02 0.00 0.04 0.04 -0.02 26 6 0.01 0.00 0.01 0.01 -0.07 0.00 0.03 0.01 -0.05 27 6 -0.01 -0.01 0.02 0.04 -0.09 0.05 -0.01 0.01 -0.07 28 1 -0.08 -0.01 -0.03 0.02 0.00 0.09 0.06 0.04 0.00 29 1 0.01 -0.05 0.00 0.03 -0.01 0.00 -0.02 0.06 -0.03 30 1 0.00 -0.01 0.01 0.06 -0.12 -0.07 0.00 0.01 -0.05 31 1 -0.02 -0.01 0.04 0.12 -0.09 -0.04 0.02 0.05 -0.09 32 1 0.01 -0.06 -0.09 0.13 -0.04 -0.04 -0.06 0.08 0.04 33 8 0.03 0.05 -0.06 0.16 0.05 0.00 -0.03 0.00 0.04 34 8 -0.02 0.06 0.03 0.11 0.00 -0.02 -0.03 -0.02 0.02 35 8 0.03 -0.05 0.01 -0.09 0.03 -0.08 0.11 0.02 0.04 36 1 0.05 -0.07 0.03 -0.03 -0.03 -0.03 0.10 0.06 0.02 37 8 0.04 0.02 0.04 -0.05 0.04 -0.07 0.08 -0.02 -0.01 38 1 0.03 0.02 0.06 -0.03 0.06 -0.14 0.06 -0.07 0.02 39 6 -0.01 -0.02 -0.02 0.07 0.04 0.07 0.02 0.04 0.01 40 8 -0.01 -0.02 -0.02 -0.02 -0.06 -0.01 0.02 0.06 0.04 41 8 0.00 -0.03 -0.04 0.01 0.20 0.11 -0.01 0.02 0.05 42 6 -0.04 -0.01 0.00 0.06 -0.02 -0.03 -0.02 0.01 0.00 43 6 -0.08 0.03 0.03 0.01 -0.02 0.00 -0.01 0.01 0.00 44 6 0.00 0.03 -0.02 0.00 -0.01 0.03 -0.01 0.00 -0.02 45 6 0.02 0.04 0.00 0.02 0.01 0.02 -0.02 -0.02 -0.03 46 6 -0.01 0.02 0.04 0.10 0.01 -0.03 -0.03 -0.01 0.00 47 1 -0.05 0.00 -0.01 0.08 -0.07 -0.01 -0.02 0.02 0.01 48 1 0.00 0.01 0.01 0.06 -0.02 0.01 -0.04 0.01 -0.01 49 1 -0.04 0.02 0.02 0.04 0.01 0.00 -0.03 -0.01 -0.01 50 1 -0.01 0.04 0.04 0.10 0.03 -0.03 -0.06 -0.04 -0.01 51 1 -0.15 0.04 0.03 0.03 -0.04 0.00 -0.02 0.02 0.00 52 8 -0.02 -0.03 -0.01 0.01 -0.02 -0.01 -0.02 0.02 0.01 53 8 -0.06 0.11 0.08 -0.02 -0.03 -0.04 -0.01 0.00 0.01 54 8 0.07 0.02 0.01 -0.08 -0.03 0.00 0.04 0.00 0.00 55 1 0.06 -0.04 0.07 -0.08 0.00 -0.06 0.04 -0.02 0.04 56 8 0.19 0.06 0.06 -0.10 -0.01 -0.02 0.00 -0.04 -0.02 57 1 0.07 0.29 0.15 -0.03 -0.15 -0.09 0.01 -0.06 -0.01 58 6 -0.02 -0.04 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 59 8 0.00 -0.04 -0.04 -0.02 0.01 0.01 0.00 0.02 -0.01 60 8 0.00 -0.07 -0.05 -0.02 0.01 0.02 -0.01 0.02 0.00 61 6 -0.01 -0.05 0.03 0.01 0.00 -0.01 0.01 0.02 0.00 62 1 -0.01 -0.02 0.06 0.02 0.00 -0.02 0.01 0.02 0.01 63 1 -0.02 -0.11 0.05 0.03 0.02 -0.01 0.01 0.01 0.01 64 1 -0.01 -0.04 0.05 0.01 -0.03 -0.02 0.01 0.01 0.01 65 6 -0.09 0.05 -0.03 -0.03 0.02 0.00 0.01 -0.01 0.00 66 6 -0.02 0.02 0.03 -0.01 0.00 0.03 0.01 0.01 -0.02 67 6 -0.03 0.01 -0.01 -0.01 -0.03 0.01 0.01 0.02 -0.01 68 6 -0.03 0.02 -0.03 -0.02 -0.02 0.00 0.01 0.02 0.00 69 6 -0.09 0.04 0.02 -0.02 -0.01 -0.02 0.00 0.01 0.01 70 1 -0.08 0.15 -0.04 -0.04 0.05 0.01 0.01 -0.03 0.00 71 1 -0.03 -0.03 -0.03 -0.01 -0.03 0.00 0.00 0.02 0.00 72 1 0.03 0.08 -0.07 -0.02 -0.01 0.01 0.02 0.01 -0.01 73 1 -0.06 0.00 0.05 -0.05 0.00 -0.03 0.02 0.01 0.01 74 1 0.00 0.04 0.05 -0.02 0.01 0.06 0.01 0.00 -0.04 75 8 -0.07 -0.04 0.10 -0.02 -0.02 0.05 0.01 0.01 -0.03 76 8 0.00 0.04 0.03 0.00 0.03 0.01 0.00 -0.01 0.00 77 1 0.01 0.04 0.02 0.01 0.02 -0.02 0.00 -0.01 0.02 78 8 0.01 0.02 0.08 -0.02 -0.03 -0.02 0.01 0.03 0.01 79 1 0.04 0.08 0.15 0.01 -0.05 -0.01 0.01 0.03 0.01 80 8 0.05 -0.21 -0.04 -0.02 -0.01 0.01 0.02 0.01 0.01 81 1 -0.01 -0.25 0.03 -0.02 -0.02 0.00 0.02 0.01 0.01 82 6 0.00 0.02 -0.16 0.00 0.03 -0.04 0.00 -0.02 0.02 83 8 0.08 -0.03 -0.12 0.03 0.02 -0.03 -0.01 -0.02 0.02 84 8 0.07 0.03 -0.16 0.02 0.03 -0.04 -0.01 -0.02 0.02 85 1 0.00 -0.02 -0.04 0.05 -0.16 -0.03 0.01 0.08 0.04 86 6 -0.02 0.04 0.15 -0.01 0.04 0.03 0.00 -0.03 -0.01 87 1 -0.05 0.08 0.21 -0.02 0.03 0.05 0.01 -0.03 -0.02 88 1 -0.04 0.26 0.18 -0.02 0.10 0.04 0.01 -0.06 -0.02 89 1 -0.06 -0.13 0.28 -0.03 0.00 0.06 0.01 -0.01 -0.03 46 47 48 A A A Frequencies -- 277.9288 283.0707 293.2062 Red. masses -- 6.3903 6.2725 7.7209 Frc consts -- 0.2908 0.2961 0.3911 IR Inten -- 3.5223 7.6650 3.6641 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 -0.09 -0.08 -0.05 2 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.11 0.13 0.12 3 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.13 0.07 4 6 0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 0.03 0.09 5 6 0.03 0.03 0.00 0.00 0.00 0.00 -0.10 -0.04 0.00 6 1 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.02 0.26 0.04 7 1 0.01 0.00 -0.03 0.00 0.00 0.00 -0.05 0.08 0.18 8 1 0.07 0.05 0.02 0.00 -0.01 0.00 -0.16 -0.01 -0.03 9 1 0.03 0.02 0.00 -0.01 -0.01 0.00 0.26 0.08 0.12 10 8 -0.04 -0.03 -0.01 0.01 0.00 0.00 -0.05 -0.02 -0.02 11 8 -0.01 -0.01 0.06 0.00 -0.01 -0.02 0.00 0.29 0.25 12 8 0.01 0.00 0.02 0.00 0.00 0.00 -0.11 0.08 -0.13 13 1 0.01 0.01 0.07 0.00 0.00 -0.01 -0.03 -0.04 0.05 14 8 0.02 -0.01 -0.05 0.00 0.00 0.00 -0.02 0.02 0.07 15 1 0.00 0.00 -0.11 0.00 0.00 0.01 -0.08 -0.01 0.02 16 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 -0.06 -0.03 17 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.06 -0.02 -0.01 18 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.15 -0.11 -0.02 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.10 -0.05 -0.03 20 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.16 -0.05 -0.02 21 1 -0.01 0.00 -0.01 0.00 0.01 0.00 0.08 -0.11 -0.06 22 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.09 -0.04 -0.02 23 6 0.05 -0.03 0.03 -0.01 0.01 0.00 0.04 -0.04 0.01 24 6 0.02 -0.01 -0.03 0.00 0.00 0.01 0.00 -0.02 -0.01 25 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.06 -0.02 0.02 26 6 0.01 -0.02 0.02 0.00 0.00 0.00 -0.03 0.05 -0.02 27 6 0.03 -0.04 0.05 -0.01 0.00 -0.01 0.05 0.08 -0.01 28 1 -0.03 -0.03 0.01 0.01 0.01 0.01 0.02 -0.08 -0.04 29 1 0.02 -0.03 0.01 0.00 0.01 0.00 -0.04 -0.02 0.02 30 1 0.02 -0.04 -0.01 0.00 0.00 0.00 -0.02 0.13 0.09 31 1 0.05 -0.06 0.02 -0.01 0.01 -0.01 0.05 0.00 -0.03 32 1 0.02 -0.06 -0.09 0.00 0.02 0.03 0.04 -0.08 -0.05 33 8 0.10 0.06 -0.04 -0.02 -0.02 0.02 0.06 0.05 -0.02 34 8 -0.01 0.03 0.01 0.01 -0.02 -0.01 0.01 0.05 -0.01 35 8 -0.02 -0.02 -0.02 0.00 0.02 0.00 -0.03 -0.07 -0.02 36 1 0.01 -0.07 0.01 -0.01 0.03 -0.01 0.08 -0.21 0.08 37 8 0.00 0.01 0.01 -0.01 0.00 -0.01 -0.15 -0.21 -0.11 38 1 0.01 0.02 -0.01 -0.01 0.00 -0.01 -0.12 -0.15 -0.16 39 6 0.03 -0.01 0.02 0.00 0.01 0.00 0.02 -0.03 0.01 40 8 -0.02 -0.08 -0.03 0.01 0.02 0.01 -0.01 -0.09 -0.06 41 8 0.02 0.07 0.03 0.00 -0.01 0.00 0.02 0.04 -0.01 42 6 -0.06 0.00 0.01 0.02 0.00 0.02 0.01 0.00 0.00 43 6 -0.09 0.02 0.02 0.05 -0.05 -0.03 0.01 0.00 0.00 44 6 -0.03 0.02 -0.03 0.02 -0.04 0.02 0.00 0.00 0.00 45 6 -0.02 0.01 -0.03 0.01 -0.02 0.01 0.00 0.00 -0.01 46 6 -0.02 0.01 -0.01 0.02 -0.01 0.00 0.02 0.01 -0.02 47 1 0.00 -0.01 0.06 0.03 0.00 0.03 0.01 -0.01 0.01 48 1 -0.04 0.02 -0.01 0.03 -0.05 0.03 0.01 0.00 0.00 49 1 -0.07 0.02 0.01 0.06 -0.01 -0.01 0.01 0.01 0.00 50 1 -0.03 0.00 -0.02 0.02 -0.01 0.00 0.03 0.00 -0.02 51 1 -0.08 0.05 0.01 0.13 -0.06 -0.03 0.01 0.00 0.00 52 8 -0.13 0.04 0.06 0.00 -0.01 0.03 0.00 0.00 0.01 53 8 -0.08 0.00 0.01 0.01 -0.11 -0.10 0.01 0.00 0.00 54 8 0.04 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 55 1 0.03 -0.06 0.06 -0.02 0.02 -0.04 -0.02 0.02 -0.02 56 8 0.07 -0.04 0.01 -0.06 0.00 -0.01 -0.04 -0.04 -0.02 57 1 0.04 0.01 0.04 -0.02 -0.08 -0.04 -0.06 0.00 -0.08 58 6 -0.05 -0.02 -0.05 0.01 0.02 0.01 0.01 0.00 0.00 59 8 -0.02 -0.01 -0.06 0.01 0.02 0.01 0.00 -0.01 0.00 60 8 -0.04 -0.03 -0.06 0.01 0.05 0.01 0.01 0.00 0.00 61 6 0.01 -0.03 0.05 0.01 0.02 0.00 -0.01 0.00 0.00 62 1 0.04 0.04 0.09 0.01 0.02 0.00 -0.01 -0.01 0.00 63 1 0.01 -0.11 0.08 0.02 0.02 0.00 -0.01 0.00 0.00 64 1 0.01 -0.05 0.07 0.01 0.02 0.00 -0.01 0.01 0.00 65 6 0.00 -0.05 0.00 0.07 0.00 0.00 0.01 0.00 0.00 66 6 0.03 0.07 -0.12 0.06 0.02 0.05 0.01 -0.01 0.01 67 6 0.02 0.18 -0.03 0.08 0.10 0.07 0.01 -0.01 0.01 68 6 0.05 0.13 -0.02 0.04 0.03 0.03 0.00 -0.01 0.00 69 6 -0.02 0.07 0.00 0.03 0.02 0.00 0.01 0.00 0.00 70 1 -0.02 -0.16 0.02 0.04 0.04 0.02 0.01 0.01 0.00 71 1 0.01 0.14 -0.02 0.10 0.18 0.06 0.01 0.00 0.01 72 1 0.09 0.13 -0.08 0.00 0.02 0.09 0.00 -0.01 0.01 73 1 0.03 0.12 -0.01 0.02 0.15 -0.05 0.01 0.00 0.00 74 1 0.10 0.03 -0.22 0.07 0.09 0.14 0.00 0.00 0.02 75 8 0.02 0.07 -0.12 0.14 -0.02 0.04 0.01 -0.01 0.01 76 8 0.02 -0.07 -0.01 -0.16 0.00 -0.09 -0.01 0.00 -0.01 77 1 0.01 0.00 0.13 -0.22 -0.04 -0.18 -0.01 -0.01 -0.03 78 8 0.05 0.19 0.11 -0.13 0.07 0.27 -0.01 -0.01 0.00 79 1 0.10 0.28 0.19 -0.41 0.29 0.19 -0.03 -0.01 -0.01 80 8 0.11 0.02 -0.01 -0.03 -0.22 -0.28 -0.01 -0.01 -0.01 81 1 0.06 0.00 0.05 0.00 -0.14 -0.27 0.00 0.01 -0.01 82 6 0.00 -0.11 0.08 0.01 0.02 0.00 0.00 0.01 0.00 83 8 -0.05 -0.11 0.07 -0.03 0.03 0.00 0.00 0.01 0.00 84 8 -0.04 -0.16 0.08 -0.03 0.04 0.00 0.00 0.01 0.00 85 1 0.04 -0.15 -0.06 -0.01 0.04 0.02 0.02 -0.16 -0.06 86 6 0.01 -0.17 -0.05 0.01 0.03 -0.01 0.00 0.01 0.00 87 1 0.02 -0.18 -0.08 0.02 0.06 -0.01 0.00 0.01 -0.01 88 1 0.02 -0.28 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 89 1 0.03 -0.07 -0.12 0.03 0.03 -0.01 0.00 0.01 -0.01 49 50 51 A A A Frequencies -- 304.5486 311.1221 318.5403 Red. masses -- 5.5536 5.8767 5.1485 Frc consts -- 0.3035 0.3352 0.3078 IR Inten -- 15.0519 4.2165 10.8953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 2 6 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.00 3 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.01 0.01 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 6 1 0.00 -0.03 -0.01 0.00 -0.02 0.00 0.00 0.02 0.01 7 1 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.02 8 1 0.03 0.02 0.01 0.01 0.00 0.00 -0.02 -0.01 0.00 9 1 0.01 0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 10 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.02 0.03 0.00 -0.02 -0.02 0.00 0.02 -0.01 12 8 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 13 1 0.01 0.02 0.04 0.00 0.01 -0.02 -0.01 -0.01 -0.05 14 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 15 1 0.01 0.00 -0.03 0.01 0.00 0.01 -0.01 0.00 0.01 16 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 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 -0.01 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 0.03 -0.04 0.01 0.01 0.01 0.01 -0.02 0.02 0.00 24 6 -0.04 0.02 0.00 0.01 0.00 -0.01 0.03 0.00 0.02 25 6 0.02 0.04 0.01 -0.01 -0.03 0.00 0.01 0.00 0.01 26 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.03 -0.04 0.02 -0.01 0.00 0.00 -0.01 0.02 -0.02 28 1 -0.05 -0.06 -0.03 0.02 0.02 0.02 0.02 0.03 0.02 29 1 0.00 0.06 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 30 1 -0.01 -0.03 -0.02 -0.01 0.00 0.00 0.02 0.01 0.01 31 1 0.03 -0.04 0.02 0.00 0.00 -0.01 -0.02 0.03 0.00 32 1 -0.13 0.03 -0.12 0.09 -0.04 0.05 0.06 0.03 0.09 33 8 0.06 0.12 -0.03 0.00 -0.04 0.01 -0.05 -0.06 0.03 34 8 -0.12 -0.13 0.09 0.05 0.17 -0.06 0.07 -0.02 -0.04 35 8 0.00 0.04 -0.02 0.05 -0.07 0.03 -0.02 0.03 -0.01 36 1 0.11 -0.05 0.06 0.01 -0.04 0.01 0.02 0.01 0.01 37 8 0.03 0.00 0.01 0.01 0.01 0.02 -0.04 -0.02 -0.04 38 1 0.03 0.00 0.02 0.01 0.01 0.04 -0.02 -0.01 -0.06 39 6 0.02 -0.04 0.01 0.01 0.02 0.01 -0.02 0.01 -0.01 40 8 -0.03 -0.11 -0.06 0.01 0.03 0.03 0.01 0.06 0.03 41 8 0.01 0.04 0.01 0.01 0.01 0.02 -0.01 -0.05 -0.02 42 6 -0.05 0.00 0.07 -0.05 0.01 -0.04 0.06 -0.05 0.05 43 6 0.00 0.05 0.01 -0.05 0.06 0.04 0.05 -0.02 0.00 44 6 -0.04 0.01 -0.10 0.01 0.08 -0.02 0.03 -0.01 0.00 45 6 -0.07 -0.07 -0.08 0.02 0.07 0.00 0.04 -0.01 0.02 46 6 -0.12 -0.10 0.07 0.04 0.10 -0.10 0.09 -0.03 0.00 47 1 -0.06 0.08 0.07 0.01 -0.07 0.01 0.09 -0.09 0.07 48 1 -0.16 0.04 -0.06 0.07 0.07 -0.05 0.07 -0.03 0.01 49 1 -0.13 -0.09 -0.08 0.00 0.10 0.06 0.06 -0.02 -0.02 50 1 -0.17 -0.19 0.06 0.06 0.14 -0.10 0.13 -0.04 -0.01 51 1 -0.07 0.14 0.00 -0.16 0.11 0.04 0.05 0.02 -0.01 52 8 -0.02 0.02 0.06 -0.14 0.11 0.03 0.03 -0.05 0.06 53 8 0.04 0.03 0.11 -0.01 -0.02 0.19 0.03 -0.05 0.01 54 8 0.07 0.10 -0.06 -0.16 0.12 -0.08 -0.11 0.09 -0.05 55 1 0.08 0.15 0.01 -0.13 0.26 -0.23 -0.08 0.21 -0.18 56 8 0.05 -0.04 -0.04 0.00 -0.05 -0.01 0.00 0.04 0.00 57 1 0.06 -0.03 0.07 -0.02 -0.02 -0.07 0.04 -0.04 0.00 58 6 -0.06 0.03 -0.05 -0.04 -0.07 -0.01 -0.05 0.00 -0.04 59 8 -0.05 0.03 -0.08 0.00 -0.07 -0.02 -0.08 -0.05 -0.08 60 8 -0.06 0.16 -0.08 -0.01 -0.20 -0.02 -0.05 0.19 -0.08 61 6 0.07 -0.03 0.09 -0.05 -0.06 -0.03 0.07 -0.13 0.13 62 1 0.14 0.12 0.17 -0.07 -0.08 -0.03 0.18 0.06 0.23 63 1 0.09 -0.15 0.14 -0.08 -0.06 -0.03 0.12 -0.28 0.19 64 1 0.07 -0.11 0.12 -0.05 -0.02 -0.02 0.07 -0.26 0.16 65 6 0.06 0.00 -0.01 0.07 -0.01 -0.01 -0.01 0.01 0.02 66 6 0.03 -0.06 0.04 0.05 -0.04 0.02 -0.04 0.05 -0.01 67 6 0.05 -0.07 0.04 0.08 -0.02 0.07 -0.02 0.07 0.03 68 6 0.04 -0.06 0.03 0.07 -0.06 0.08 -0.02 -0.02 0.06 69 6 0.07 -0.04 0.06 0.08 -0.05 0.12 0.01 -0.02 0.06 70 1 0.09 0.03 -0.03 0.12 0.02 -0.05 0.04 0.00 -0.02 71 1 0.05 -0.01 0.05 0.07 0.05 0.11 -0.05 0.04 0.07 72 1 0.00 -0.08 0.08 0.01 -0.11 0.14 -0.05 -0.06 0.06 73 1 0.11 -0.08 0.08 0.16 -0.08 0.14 0.01 0.02 0.05 74 1 -0.01 -0.03 0.10 0.01 -0.04 0.05 -0.01 0.01 -0.10 75 8 0.07 -0.04 0.02 0.09 0.01 -0.04 -0.03 0.08 -0.05 76 8 -0.04 -0.02 -0.06 -0.05 -0.05 -0.04 -0.05 -0.07 0.11 77 1 -0.07 -0.06 -0.16 -0.13 -0.09 -0.12 -0.13 -0.02 0.22 78 8 -0.03 -0.10 -0.04 0.00 -0.04 -0.05 0.10 0.10 -0.08 79 1 -0.17 -0.13 -0.16 -0.27 -0.12 -0.30 0.18 -0.02 -0.10 80 8 -0.02 0.01 -0.02 -0.03 0.00 -0.04 -0.06 -0.04 -0.02 81 1 0.03 0.11 -0.02 0.04 0.10 -0.06 -0.04 0.03 0.00 82 6 0.01 0.04 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.03 83 8 -0.01 0.04 0.01 0.01 0.02 0.00 0.03 0.00 -0.05 84 8 0.00 0.09 0.01 0.02 0.05 0.00 0.02 -0.11 -0.05 85 1 0.02 -0.19 -0.08 0.01 0.03 0.02 -0.02 0.10 0.04 86 6 0.01 0.04 -0.03 0.00 0.02 -0.02 0.00 0.03 0.07 87 1 0.01 0.04 -0.04 0.00 0.00 -0.02 -0.01 0.07 0.10 88 1 0.01 0.01 -0.03 0.00 0.01 -0.02 0.00 0.13 0.09 89 1 0.01 0.06 -0.04 -0.01 0.03 -0.02 -0.02 -0.05 0.13 52 53 54 A A A Frequencies -- 321.7647 326.3458 329.0803 Red. masses -- 5.0312 4.5740 4.5814 Frc consts -- 0.3069 0.2870 0.2923 IR Inten -- 10.8807 3.2733 8.9546 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.03 0.06 0.01 0.01 0.01 0.00 2 6 0.00 -0.01 0.00 0.01 -0.04 0.02 0.00 -0.01 0.01 3 6 0.00 -0.01 0.00 0.01 -0.09 -0.03 0.00 -0.02 -0.01 4 6 0.00 -0.01 0.00 -0.02 -0.06 -0.04 -0.01 -0.02 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.01 6 1 0.00 -0.01 -0.01 0.03 -0.12 -0.08 0.01 -0.03 -0.02 7 1 0.00 -0.01 -0.01 -0.02 -0.03 -0.07 -0.01 -0.01 -0.01 8 1 0.00 -0.01 0.00 0.05 -0.02 -0.01 0.01 -0.01 0.00 9 1 -0.01 -0.01 0.00 0.03 -0.01 0.01 0.01 0.00 0.01 10 8 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.00 11 8 0.00 0.00 -0.01 -0.01 -0.02 0.06 0.00 0.00 0.02 12 8 0.01 -0.01 0.00 0.05 -0.07 -0.03 0.01 -0.02 -0.01 13 1 0.00 -0.01 -0.04 0.05 -0.05 0.05 0.01 -0.02 0.01 14 8 0.00 0.00 0.01 0.03 -0.04 0.03 0.01 -0.01 0.01 15 1 0.01 0.00 0.02 0.08 -0.03 0.09 0.02 -0.01 0.03 16 6 0.00 0.01 0.00 -0.01 0.09 0.01 0.00 0.02 0.00 17 8 0.00 0.00 0.00 -0.03 0.04 0.01 -0.01 0.01 0.00 18 8 -0.01 0.02 0.00 -0.10 0.13 0.02 -0.03 0.04 0.01 19 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.04 0.02 -0.01 0.02 0.01 0.00 21 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.01 -0.01 22 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 23 6 -0.02 0.01 0.00 -0.04 -0.02 0.01 -0.01 0.00 0.00 24 6 0.02 0.02 0.02 -0.04 0.10 0.04 -0.01 0.02 0.01 25 6 0.00 0.00 0.00 0.01 0.10 0.00 0.01 0.03 0.00 26 6 0.00 0.00 -0.01 0.00 0.01 -0.05 0.01 0.00 -0.01 27 6 -0.02 0.01 -0.01 -0.02 -0.03 0.01 0.00 -0.01 0.00 28 1 0.01 0.02 0.02 -0.09 -0.02 0.00 -0.02 0.00 0.00 29 1 -0.02 0.01 0.00 -0.06 0.14 -0.02 -0.01 0.04 -0.01 30 1 -0.01 0.01 0.00 -0.08 0.01 -0.05 -0.01 0.00 -0.01 31 1 -0.02 0.01 0.00 -0.05 -0.05 0.04 -0.01 -0.01 0.01 32 1 0.08 0.01 0.10 -0.04 0.09 0.04 -0.03 0.03 0.00 33 8 -0.04 -0.04 0.03 -0.04 0.11 0.02 -0.01 0.03 0.00 34 8 0.07 0.12 -0.04 -0.03 0.13 0.01 -0.02 -0.02 0.01 35 8 0.05 -0.03 0.03 0.20 -0.04 0.06 0.04 0.01 0.00 36 1 0.14 -0.09 0.08 0.54 -0.32 0.29 0.10 -0.05 0.05 37 8 -0.02 -0.03 -0.01 -0.02 -0.13 -0.04 -0.01 -0.04 -0.02 38 1 -0.01 0.00 -0.02 0.01 -0.01 -0.03 0.00 0.00 -0.03 39 6 -0.01 0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 40 8 0.01 0.04 0.02 -0.02 -0.05 -0.04 -0.01 -0.01 -0.01 41 8 0.00 -0.03 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 42 6 0.03 -0.04 0.03 0.00 0.00 0.02 0.00 0.00 0.00 43 6 -0.01 0.02 0.03 0.03 -0.01 -0.01 0.02 -0.01 -0.01 44 6 0.01 0.02 0.04 0.01 -0.02 0.01 0.01 -0.01 -0.02 45 6 0.04 0.03 0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 46 6 0.09 0.03 -0.04 0.00 0.01 -0.01 -0.01 -0.01 0.01 47 1 0.06 -0.10 0.06 -0.03 0.01 0.00 -0.01 0.02 -0.01 48 1 0.05 0.02 0.01 0.01 -0.02 0.01 0.00 -0.01 -0.01 49 1 0.03 0.03 0.01 0.05 0.01 -0.01 0.01 -0.01 -0.01 50 1 0.15 0.02 -0.05 0.02 -0.04 -0.03 -0.02 -0.02 0.01 51 1 0.02 0.01 0.03 0.05 -0.03 -0.01 -0.01 0.01 -0.01 52 8 0.01 -0.01 0.05 0.04 -0.01 -0.01 0.01 0.00 -0.01 53 8 -0.01 0.09 -0.02 0.02 0.00 -0.04 0.02 -0.05 0.03 54 8 -0.04 -0.04 0.02 0.00 -0.02 0.01 -0.02 0.05 -0.03 55 1 -0.04 -0.02 0.00 0.00 -0.01 0.00 -0.02 0.07 -0.07 56 8 -0.01 -0.03 -0.01 -0.08 -0.08 -0.05 -0.01 0.01 -0.01 57 1 -0.07 0.06 -0.09 -0.16 0.07 -0.18 0.01 -0.03 0.00 58 6 -0.05 -0.02 -0.04 0.03 0.00 0.02 0.01 0.01 0.01 59 8 -0.07 -0.07 -0.08 0.03 -0.01 0.02 0.01 0.01 0.02 60 8 -0.04 0.11 -0.09 0.04 0.01 0.01 0.01 0.00 0.02 61 6 0.05 -0.15 0.12 -0.01 0.01 -0.01 0.00 0.03 -0.02 62 1 0.14 0.02 0.20 -0.03 -0.02 -0.02 -0.01 0.00 -0.03 63 1 0.07 -0.30 0.17 -0.02 0.03 -0.02 -0.01 0.05 -0.03 64 1 0.05 -0.25 0.16 -0.01 0.04 -0.01 0.00 0.04 -0.02 65 6 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 0.01 66 6 0.02 -0.05 0.00 -0.01 0.02 0.01 -0.03 0.01 -0.03 67 6 -0.02 -0.08 -0.06 -0.02 0.03 -0.01 0.02 -0.05 0.04 68 6 0.00 0.04 -0.09 -0.02 0.00 0.00 0.02 -0.03 0.05 69 6 -0.03 0.03 -0.08 -0.01 0.00 -0.01 0.03 -0.03 0.05 70 1 -0.06 -0.01 0.02 -0.01 0.01 0.01 0.04 -0.06 -0.03 71 1 0.01 -0.07 -0.12 -0.02 0.00 -0.01 0.01 0.02 0.08 72 1 0.05 0.09 -0.12 -0.02 0.00 -0.01 -0.02 -0.06 0.08 73 1 -0.03 -0.03 -0.06 -0.03 0.02 -0.02 0.03 -0.02 0.05 74 1 -0.01 -0.01 0.07 0.03 0.03 -0.01 -0.20 -0.09 -0.06 75 8 -0.01 -0.07 0.05 -0.01 -0.01 0.02 -0.05 0.16 -0.15 76 8 0.10 0.11 -0.10 -0.05 -0.05 0.05 0.17 0.17 -0.03 77 1 0.27 0.08 -0.17 -0.15 -0.04 0.07 0.55 0.21 0.02 78 8 -0.12 -0.11 0.11 0.06 0.04 -0.04 -0.15 -0.08 0.11 79 1 -0.09 0.07 0.24 0.18 -0.01 0.01 -0.45 0.03 -0.05 80 8 0.07 0.05 0.04 -0.01 -0.02 0.00 -0.04 0.01 -0.01 81 1 0.03 0.03 0.09 -0.02 -0.04 0.00 0.00 0.06 -0.04 82 6 0.00 0.01 0.03 0.00 0.00 0.00 -0.01 -0.04 -0.01 83 8 -0.02 -0.01 0.05 0.00 0.01 -0.01 0.03 -0.01 -0.05 84 8 -0.02 0.09 0.05 0.00 -0.01 -0.01 0.02 -0.20 -0.04 85 1 -0.01 0.07 0.03 -0.01 -0.08 -0.04 0.00 -0.02 -0.01 86 6 0.00 -0.05 -0.07 0.00 0.02 0.01 0.00 0.02 0.09 87 1 0.01 -0.08 -0.10 0.00 0.03 0.02 -0.01 0.06 0.11 88 1 0.00 -0.13 -0.09 0.00 0.03 0.02 0.00 0.12 0.11 89 1 0.01 0.04 -0.13 0.00 0.00 0.02 -0.02 -0.06 0.15 55 56 57 A A A Frequencies -- 336.1792 354.4723 355.2916 Red. masses -- 5.7736 3.8674 4.6132 Frc consts -- 0.3844 0.2863 0.3431 IR Inten -- 11.8215 13.3020 33.8132 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.01 0.01 -0.02 -0.02 -0.01 -0.02 -0.05 2 6 -0.04 0.02 -0.05 -0.03 -0.01 -0.02 -0.02 -0.02 0.03 3 6 -0.03 0.07 0.02 -0.05 0.04 0.01 -0.06 0.06 0.03 4 6 0.03 0.06 0.02 0.01 0.04 0.00 0.03 0.07 0.01 5 6 0.03 0.02 0.03 0.03 0.03 0.01 0.05 0.08 0.01 6 1 -0.04 0.06 0.07 -0.04 0.01 0.05 -0.06 0.03 0.09 7 1 0.04 0.02 0.01 0.03 0.01 -0.02 0.04 0.03 -0.01 8 1 -0.03 0.01 0.00 0.02 0.05 0.00 0.05 0.14 0.00 9 1 -0.10 -0.01 -0.05 -0.03 -0.01 -0.02 0.06 -0.03 0.02 10 8 0.06 0.07 0.01 0.03 0.03 -0.01 0.02 0.02 -0.04 11 8 0.00 -0.06 -0.12 0.00 -0.08 0.00 0.00 -0.12 0.13 12 8 -0.03 0.08 0.06 -0.02 0.08 0.03 -0.02 0.14 0.00 13 1 -0.04 0.09 0.04 -0.03 0.12 0.12 -0.03 0.20 0.22 14 8 -0.02 0.05 -0.05 0.00 0.03 -0.04 0.02 0.02 -0.09 15 1 -0.08 0.03 -0.11 -0.08 0.01 -0.17 -0.15 0.00 -0.37 16 6 0.02 -0.10 -0.01 0.02 -0.06 -0.01 0.00 -0.06 -0.03 17 8 0.03 -0.06 -0.01 0.02 -0.04 -0.01 0.02 -0.05 0.00 18 8 0.10 -0.15 -0.03 0.06 -0.08 0.00 0.06 -0.07 0.00 19 6 -0.04 0.00 0.02 -0.04 0.00 0.02 -0.04 -0.01 0.03 20 1 -0.12 -0.02 0.03 -0.09 -0.02 0.03 -0.10 -0.02 0.04 21 1 -0.01 0.07 0.04 -0.01 0.06 0.03 -0.02 0.06 0.04 22 1 -0.04 -0.01 0.02 -0.04 0.00 0.02 -0.05 0.00 0.03 23 6 0.02 -0.03 0.01 -0.06 -0.01 0.01 -0.05 0.00 0.03 24 6 -0.04 0.03 0.01 0.01 0.07 0.07 -0.01 0.00 -0.03 25 6 -0.07 0.00 0.05 0.04 0.09 0.05 0.01 -0.01 -0.08 26 6 -0.05 0.04 0.06 0.02 -0.03 0.00 0.01 -0.10 -0.09 27 6 -0.01 0.02 -0.01 -0.02 -0.05 0.04 -0.02 -0.15 0.08 28 1 0.02 -0.09 -0.04 -0.10 0.00 0.01 -0.15 0.10 0.09 29 1 -0.06 0.00 0.05 -0.01 0.16 0.03 -0.06 -0.02 -0.09 30 1 -0.04 0.02 0.04 0.03 -0.06 -0.05 -0.06 -0.16 -0.18 31 1 0.02 0.04 -0.03 -0.05 -0.01 0.08 -0.06 -0.22 0.10 32 1 0.02 -0.05 -0.02 -0.01 0.11 0.10 -0.03 0.02 -0.03 33 8 0.03 0.09 0.01 -0.07 0.10 0.04 -0.02 -0.03 -0.02 34 8 -0.02 0.21 0.05 0.05 -0.10 -0.03 -0.05 0.05 0.01 35 8 -0.04 -0.07 0.02 0.05 0.03 -0.01 0.10 -0.01 0.04 36 1 0.24 -0.32 0.22 0.43 -0.29 0.26 -0.06 0.19 -0.10 37 8 0.05 0.16 0.14 -0.06 -0.04 -0.07 0.05 -0.08 -0.07 38 1 0.00 0.03 0.19 -0.04 -0.06 -0.13 0.03 -0.15 -0.04 39 6 0.01 -0.07 0.01 -0.03 -0.02 -0.01 -0.01 0.07 0.01 40 8 -0.03 -0.16 -0.09 -0.02 -0.02 -0.03 0.02 0.14 0.09 41 8 0.02 -0.01 -0.01 -0.01 -0.02 -0.03 -0.02 0.05 0.02 42 6 -0.01 0.00 0.04 0.03 -0.01 -0.03 -0.03 0.01 0.02 43 6 0.04 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 44 6 0.01 -0.02 0.01 0.01 0.00 0.00 -0.02 0.00 -0.01 45 6 0.01 -0.01 -0.03 0.02 0.01 0.02 -0.02 -0.01 -0.01 46 6 0.00 0.01 -0.01 0.04 -0.01 -0.01 -0.04 0.00 0.01 47 1 -0.03 0.01 0.01 0.05 -0.02 -0.02 -0.05 0.03 0.00 48 1 0.01 -0.02 0.01 0.03 -0.01 0.00 -0.04 0.00 0.00 49 1 0.05 0.01 -0.02 0.02 0.00 0.01 -0.01 -0.01 -0.01 50 1 0.02 -0.05 -0.03 0.05 0.01 -0.01 -0.04 -0.02 0.01 51 1 0.06 -0.02 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 52 8 0.05 -0.02 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 53 8 0.03 -0.01 -0.04 -0.02 -0.02 0.03 0.01 0.02 -0.01 54 8 -0.02 -0.01 0.00 -0.02 0.02 -0.01 0.02 -0.01 0.01 55 1 -0.01 0.01 -0.02 -0.01 0.08 -0.05 0.01 -0.06 0.04 56 8 -0.10 -0.12 -0.07 0.03 0.06 0.02 -0.01 -0.03 -0.01 57 1 -0.28 0.19 -0.28 0.18 -0.20 0.12 -0.12 0.17 -0.06 58 6 0.02 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 59 8 0.02 -0.02 0.00 0.00 0.02 0.02 0.00 0.00 -0.01 60 8 0.04 0.05 -0.01 -0.01 -0.04 0.02 0.01 0.02 -0.01 61 6 0.00 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.01 62 1 0.00 -0.01 0.02 -0.01 0.00 -0.04 0.00 0.00 0.01 63 1 0.00 -0.03 0.02 0.00 0.06 -0.03 0.00 -0.01 0.01 64 1 0.00 0.00 0.02 0.00 0.02 -0.03 0.00 0.00 0.01 65 6 0.00 0.00 0.01 -0.03 0.00 -0.04 0.02 0.00 0.03 66 6 -0.02 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 67 6 -0.01 0.00 0.00 0.00 0.03 0.02 0.00 -0.02 -0.02 68 6 -0.01 0.00 0.00 -0.01 0.00 0.04 0.01 0.00 -0.03 69 6 0.00 0.00 -0.01 -0.01 0.00 0.03 0.01 0.00 -0.02 70 1 0.00 -0.01 0.01 0.00 0.04 -0.06 0.00 -0.03 0.04 71 1 -0.01 -0.01 0.00 -0.01 0.03 0.04 0.01 -0.02 -0.02 72 1 -0.02 -0.01 0.00 -0.02 -0.02 0.05 0.02 0.01 -0.03 73 1 -0.02 0.01 -0.01 0.03 0.03 0.02 -0.02 -0.02 -0.01 74 1 -0.03 0.00 -0.02 -0.01 0.01 -0.01 0.01 0.00 0.01 75 8 -0.02 0.03 -0.02 -0.02 0.01 -0.01 0.01 0.00 0.01 76 8 0.00 0.01 0.02 0.05 0.03 0.03 -0.03 -0.02 -0.02 77 1 0.04 0.03 0.05 0.08 0.04 0.04 -0.06 -0.03 -0.03 78 8 0.00 0.00 0.00 0.01 0.04 0.01 0.00 -0.02 -0.01 79 1 0.04 0.01 0.04 -0.12 0.00 -0.10 0.05 -0.01 0.04 80 8 -0.02 -0.01 -0.01 -0.03 -0.03 0.02 0.02 0.02 -0.01 81 1 -0.01 0.00 -0.01 -0.02 -0.02 0.02 0.02 0.01 -0.01 82 6 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.01 0.01 0.02 83 8 0.00 0.02 -0.02 0.02 -0.09 0.02 -0.01 0.06 -0.01 84 8 0.00 -0.06 -0.01 0.03 0.15 -0.01 -0.02 -0.10 0.01 85 1 0.01 -0.26 -0.09 -0.03 -0.03 -0.01 -0.01 0.23 0.07 86 6 0.00 0.03 0.03 -0.01 -0.13 -0.07 0.01 0.08 0.04 87 1 0.00 0.06 0.04 -0.02 -0.20 -0.09 0.01 0.13 0.06 88 1 0.01 0.06 0.05 -0.03 -0.17 -0.09 0.02 0.10 0.06 89 1 0.00 -0.01 0.06 -0.02 -0.05 -0.12 0.02 0.03 0.08 58 59 60 A A A Frequencies -- 357.1085 376.1427 382.1225 Red. masses -- 3.9782 1.3890 1.9566 Frc consts -- 0.2989 0.1158 0.1683 IR Inten -- 32.4726 88.1461 5.4997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 7 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 11 8 0.00 0.02 0.05 0.00 0.00 0.00 0.00 0.01 0.00 12 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.07 14 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.02 0.01 0.02 16 6 -0.01 0.02 0.00 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 0.01 0.00 18 8 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 21 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 24 6 -0.01 -0.05 -0.06 0.00 0.00 0.00 0.02 0.00 0.00 25 6 -0.03 -0.06 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.02 -0.01 -0.04 0.00 0.00 0.00 0.01 -0.01 0.00 27 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 0.03 0.02 0.00 0.00 0.00 0.02 0.02 0.02 29 1 -0.04 -0.11 -0.05 -0.01 -0.01 0.00 -0.03 -0.02 0.01 30 1 -0.05 -0.01 -0.03 0.00 0.00 0.00 0.02 -0.01 0.00 31 1 0.01 -0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 -0.06 -0.07 0.00 0.00 0.00 0.02 0.01 0.02 33 8 0.04 -0.07 -0.03 0.00 -0.01 0.00 0.00 -0.04 0.01 34 8 -0.05 0.10 0.05 0.00 -0.01 0.00 0.02 -0.01 -0.01 35 8 0.00 -0.02 0.02 -0.01 0.01 0.00 -0.05 0.05 -0.01 36 1 -0.23 0.21 -0.16 0.08 -0.04 0.05 0.44 -0.22 0.27 37 8 0.06 0.00 0.03 0.01 0.00 0.00 0.01 0.01 0.00 38 1 0.04 -0.01 0.09 0.00 0.00 0.00 0.01 0.01 0.01 39 6 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 40 8 0.02 0.05 0.04 0.00 0.00 0.00 0.00 0.02 0.01 41 8 0.00 0.03 0.02 0.00 0.00 0.00 -0.01 -0.02 0.00 42 6 -0.01 -0.01 0.03 0.00 -0.01 0.00 0.03 -0.03 0.00 43 6 0.00 -0.04 -0.01 -0.02 -0.04 0.01 -0.05 -0.05 0.02 44 6 -0.02 -0.04 -0.01 0.00 -0.03 -0.01 -0.04 -0.03 0.01 45 6 -0.01 -0.04 -0.04 0.01 -0.02 -0.02 0.00 -0.02 -0.04 46 6 -0.03 -0.03 0.02 0.00 -0.02 -0.01 0.03 -0.04 -0.01 47 1 -0.04 0.03 0.01 0.02 0.00 0.02 0.05 -0.02 0.02 48 1 -0.04 -0.05 0.02 0.00 -0.04 0.02 -0.04 -0.06 0.05 49 1 0.02 -0.04 -0.06 0.02 -0.02 -0.03 0.00 -0.03 -0.06 50 1 -0.04 -0.08 0.01 0.00 -0.04 -0.01 0.04 -0.08 -0.03 51 1 -0.01 -0.02 -0.01 -0.04 -0.01 0.01 -0.07 -0.04 0.02 52 8 0.05 -0.07 -0.01 -0.02 -0.03 0.02 -0.01 -0.07 0.01 53 8 0.01 -0.03 0.01 0.00 -0.03 0.05 -0.05 0.00 0.02 54 8 -0.02 0.04 -0.01 -0.05 0.05 -0.02 -0.06 0.03 0.01 55 1 -0.01 0.10 -0.03 -0.03 0.14 -0.07 -0.05 0.07 -0.02 56 8 -0.01 -0.06 -0.05 0.03 0.00 -0.02 0.08 -0.01 -0.03 57 1 -0.27 0.41 -0.17 -0.04 0.13 -0.02 -0.18 0.47 -0.05 58 6 0.03 0.02 0.02 0.01 0.01 0.00 0.02 0.02 0.00 59 8 0.02 0.02 0.02 0.01 0.03 0.01 0.01 0.05 0.02 60 8 0.03 0.08 0.01 0.00 -0.01 0.01 0.00 0.01 0.02 61 6 0.01 0.03 0.00 0.00 0.04 -0.01 0.01 0.07 -0.02 62 1 0.01 0.01 0.00 -0.02 0.02 -0.02 0.00 0.03 -0.04 63 1 0.01 0.03 0.00 0.00 0.06 -0.02 0.02 0.10 -0.03 64 1 0.01 0.03 0.00 0.00 0.06 -0.02 0.01 0.06 -0.03 65 6 -0.03 0.00 -0.05 0.02 0.00 0.00 -0.02 0.00 0.01 66 6 -0.01 0.03 0.01 0.00 0.01 -0.01 0.02 -0.02 -0.02 67 6 -0.01 0.03 0.05 -0.01 0.00 -0.02 0.00 0.00 -0.03 68 6 -0.03 -0.02 0.07 0.00 -0.01 -0.02 0.01 0.02 -0.03 69 6 0.00 -0.01 0.04 0.02 -0.02 0.02 -0.02 0.01 -0.01 70 1 0.01 0.06 -0.08 0.03 0.01 -0.01 -0.04 -0.02 0.02 71 1 -0.02 0.05 0.07 -0.01 0.00 -0.02 0.01 -0.01 -0.04 72 1 -0.05 -0.03 0.09 -0.01 -0.03 -0.02 0.02 0.02 -0.05 73 1 0.03 0.05 0.02 0.03 -0.06 0.04 -0.02 -0.01 0.00 74 1 -0.04 0.00 -0.02 0.01 0.02 0.00 0.04 -0.01 -0.02 75 8 -0.02 0.03 -0.04 0.00 -0.01 0.01 -0.01 -0.03 0.02 76 8 0.06 0.05 0.05 0.00 0.02 0.00 -0.01 -0.04 -0.04 77 1 0.12 0.07 0.08 0.05 0.04 0.05 -0.07 -0.06 -0.09 78 8 0.01 0.05 0.00 -0.05 -0.02 0.00 0.03 0.01 0.02 79 1 -0.19 -0.02 -0.19 0.68 0.14 0.63 -0.39 -0.04 -0.32 80 8 -0.06 -0.05 0.02 -0.01 0.03 -0.03 0.03 0.04 0.01 81 1 -0.05 -0.02 0.02 0.00 -0.03 -0.11 0.02 0.05 0.04 82 6 -0.02 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.02 83 8 0.02 -0.11 0.02 0.00 0.00 0.00 0.00 0.03 0.00 84 8 0.03 0.18 -0.02 0.00 0.01 0.00 0.00 -0.03 0.01 85 1 0.01 0.09 0.03 0.00 0.01 0.00 -0.01 0.03 0.01 86 6 -0.01 -0.16 -0.08 0.00 0.00 0.00 0.00 0.04 0.01 87 1 -0.02 -0.24 -0.10 0.00 0.00 -0.01 0.00 0.05 0.01 88 1 -0.03 -0.20 -0.11 0.00 0.00 0.00 0.00 0.04 0.01 89 1 -0.03 -0.07 -0.14 0.00 0.00 0.00 0.00 0.03 0.02 61 62 63 A A A Frequencies -- 389.0709 394.5145 399.6749 Red. masses -- 3.6834 1.6624 1.6968 Frc consts -- 0.3285 0.1524 0.1597 IR Inten -- 1.1347 62.3494 61.9563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.09 0.04 0.01 0.02 -0.01 0.00 0.02 2 6 0.01 0.05 -0.02 -0.02 0.01 -0.03 0.01 0.01 -0.01 3 6 -0.02 -0.03 -0.16 -0.03 -0.03 -0.04 0.00 -0.02 -0.04 4 6 -0.01 0.06 -0.18 -0.02 -0.03 -0.04 -0.01 -0.01 -0.04 5 6 0.01 -0.02 0.03 0.02 -0.02 -0.01 0.00 -0.02 0.00 6 1 0.01 -0.04 -0.22 0.01 -0.06 -0.11 0.03 -0.05 -0.09 7 1 0.03 0.04 -0.30 0.00 -0.03 -0.10 0.01 0.01 -0.08 8 1 0.06 -0.20 0.06 0.02 -0.04 0.00 0.01 -0.07 0.01 9 1 0.02 0.25 -0.05 -0.03 0.03 -0.03 0.00 0.05 -0.01 10 8 0.00 0.02 0.11 0.02 0.04 0.01 0.00 0.01 0.03 11 8 0.01 0.00 0.07 -0.03 0.02 -0.02 0.00 0.01 0.00 12 8 0.04 -0.09 0.12 0.01 -0.01 0.00 0.02 -0.02 -0.02 13 1 -0.03 -0.06 -0.33 0.11 -0.03 0.70 0.12 -0.07 0.63 14 8 -0.04 0.18 -0.08 0.01 0.02 0.07 0.01 0.05 0.04 15 1 0.25 0.21 0.42 -0.22 -0.08 -0.15 -0.30 -0.07 -0.24 16 6 -0.03 -0.02 0.06 0.02 -0.02 0.01 -0.01 0.00 0.02 17 8 -0.04 0.06 0.04 0.01 -0.02 -0.02 -0.02 0.03 0.01 18 8 0.07 -0.12 -0.04 0.00 -0.02 -0.01 0.01 -0.02 -0.01 19 6 0.04 -0.03 -0.03 -0.02 0.01 0.01 0.02 -0.01 -0.01 20 1 0.16 0.02 -0.06 -0.06 -0.01 0.02 0.06 0.01 -0.02 21 1 0.01 -0.14 -0.06 -0.01 0.04 0.01 0.00 -0.05 -0.02 22 1 0.04 -0.04 -0.04 -0.03 0.01 0.01 0.02 -0.01 -0.01 23 6 -0.02 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.01 24 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 25 6 0.01 0.00 0.00 0.01 0.01 0.01 -0.01 -0.02 -0.01 26 6 0.01 -0.01 0.00 -0.01 0.02 0.02 0.01 -0.01 -0.02 27 6 0.01 -0.02 0.05 -0.01 0.03 -0.01 0.01 0.00 -0.01 28 1 -0.05 0.01 0.02 -0.01 -0.04 -0.03 0.03 0.01 0.01 29 1 0.02 0.01 0.00 0.05 0.04 0.00 -0.05 -0.05 0.00 30 1 0.01 -0.02 -0.02 -0.01 0.04 0.03 0.02 -0.01 -0.01 31 1 -0.01 -0.03 0.07 0.00 0.05 -0.01 0.01 -0.01 -0.02 32 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.01 -0.01 -0.01 0.03 0.00 0.01 -0.04 0.00 34 8 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 35 8 0.02 -0.01 0.00 0.05 -0.03 0.00 -0.06 0.03 0.00 36 1 -0.14 0.07 -0.10 -0.40 0.20 -0.25 0.39 -0.19 0.25 37 8 -0.03 -0.03 -0.04 -0.04 -0.01 -0.01 0.04 0.01 0.01 38 1 -0.04 -0.15 -0.07 -0.03 -0.01 -0.03 0.02 -0.03 0.03 39 6 -0.01 0.01 -0.01 -0.01 -0.02 0.02 0.00 0.01 0.00 40 8 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.02 41 8 0.00 -0.01 -0.01 0.01 0.02 0.00 0.00 0.01 0.00 42 6 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 43 6 0.00 -0.01 0.00 -0.01 -0.03 0.01 0.00 0.03 0.00 44 6 -0.01 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.03 0.01 45 6 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 46 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 0.00 47 1 -0.01 0.00 0.00 0.02 -0.01 0.02 -0.01 0.00 -0.02 48 1 -0.01 -0.01 0.00 0.00 -0.04 0.02 -0.02 0.04 -0.01 49 1 0.00 -0.01 -0.01 0.02 -0.02 -0.03 -0.03 0.01 0.02 50 1 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 51 1 -0.01 0.00 0.00 -0.02 -0.02 0.01 0.01 0.01 0.00 52 8 0.00 -0.01 0.00 0.00 -0.04 0.01 0.00 0.03 -0.02 53 8 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.03 -0.02 54 8 0.00 0.01 0.00 -0.03 0.03 -0.01 0.02 -0.03 0.02 55 1 0.00 0.01 0.00 -0.02 0.09 -0.04 0.00 -0.13 0.06 56 8 0.00 -0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 0.02 57 1 -0.04 0.07 -0.02 0.01 0.04 0.00 -0.05 0.10 0.00 58 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 59 8 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 60 8 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 61 6 0.00 0.01 0.00 0.01 0.02 0.00 0.00 -0.02 0.01 62 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 63 1 0.00 0.01 0.00 0.01 0.03 -0.01 0.00 -0.03 0.01 64 1 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 -0.03 0.01 65 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 66 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.02 0.01 0.03 67 6 0.00 0.00 0.00 -0.01 0.01 -0.03 0.03 -0.01 0.04 68 6 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 -0.01 0.03 69 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 70 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.01 71 1 0.00 0.00 0.00 -0.02 -0.02 -0.03 0.04 0.03 0.04 72 1 0.00 0.00 0.00 0.01 -0.01 -0.06 -0.02 0.03 0.08 73 1 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.03 -0.03 74 1 0.00 0.00 0.00 0.02 0.00 -0.02 -0.02 0.00 0.04 75 8 0.00 0.00 0.00 -0.03 -0.03 0.02 0.05 0.05 -0.03 76 8 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.01 0.01 77 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.00 -0.01 78 8 0.00 0.00 0.00 0.02 0.01 0.02 -0.02 -0.02 -0.04 79 1 0.00 0.00 0.00 -0.12 0.01 -0.08 0.13 -0.02 0.08 80 8 0.00 0.00 0.00 0.02 0.02 0.00 -0.03 -0.03 0.01 81 1 0.00 0.00 0.00 0.02 0.03 0.02 -0.02 -0.04 -0.02 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 85 1 -0.01 0.03 0.00 0.00 -0.02 0.00 0.00 0.04 0.01 86 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 87 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 88 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 89 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 64 65 66 A A A Frequencies -- 406.1150 410.8259 427.0368 Red. masses -- 3.2544 3.3085 6.7196 Frc consts -- 0.3162 0.3290 0.7220 IR Inten -- 8.4971 39.0392 4.5367 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.03 0.00 0.09 0.03 0.01 0.04 0.00 0.02 2 6 -0.03 0.03 -0.02 -0.01 0.03 -0.01 0.00 0.02 -0.02 3 6 -0.08 0.00 -0.03 -0.06 -0.01 -0.05 -0.07 0.01 -0.04 4 6 -0.06 -0.06 -0.02 -0.05 -0.05 -0.05 -0.08 -0.03 -0.02 5 6 0.05 0.00 -0.01 0.04 -0.01 -0.01 0.00 0.01 0.04 6 1 -0.06 -0.01 -0.08 -0.04 -0.02 -0.13 -0.05 0.01 -0.13 7 1 -0.02 -0.09 -0.10 -0.02 -0.06 -0.14 -0.05 -0.03 -0.10 8 1 0.07 0.07 -0.01 0.07 0.02 0.00 0.11 0.10 0.07 9 1 0.00 0.03 -0.03 0.03 0.07 -0.02 0.03 0.04 -0.03 10 8 0.03 0.06 -0.03 0.02 0.05 -0.01 -0.06 -0.07 -0.01 11 8 -0.06 0.07 0.03 -0.05 0.07 0.06 0.05 -0.02 -0.01 12 8 -0.02 0.03 0.09 -0.01 0.01 0.07 -0.02 0.06 0.01 13 1 -0.09 0.10 -0.20 -0.03 0.05 0.07 -0.02 0.11 0.22 14 8 0.01 -0.06 0.03 0.01 -0.02 0.03 0.02 -0.03 0.05 15 1 0.38 0.07 0.42 0.20 0.04 0.26 0.09 0.01 0.10 16 6 0.08 -0.03 -0.01 0.05 -0.02 0.00 0.04 0.00 0.00 17 8 0.05 -0.10 -0.06 0.03 -0.07 -0.03 0.02 -0.05 -0.03 18 8 -0.01 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.02 0.01 19 6 -0.09 0.02 0.04 -0.06 0.01 0.03 -0.03 0.00 0.02 20 1 -0.24 -0.04 0.08 -0.16 -0.03 0.05 -0.10 -0.03 0.04 21 1 -0.03 0.18 0.07 -0.02 0.12 0.04 -0.01 0.08 0.02 22 1 -0.10 0.04 0.05 -0.07 0.02 0.03 -0.05 0.02 0.03 23 6 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.05 0.05 -0.05 24 6 0.01 -0.01 -0.01 -0.02 -0.03 -0.05 0.10 0.00 0.06 25 6 0.01 0.00 -0.01 -0.04 -0.04 -0.05 0.10 -0.01 0.10 26 6 0.00 0.02 0.00 -0.01 0.00 -0.05 0.12 -0.02 0.11 27 6 -0.01 0.03 0.00 -0.01 0.00 -0.02 0.12 0.02 0.06 28 1 -0.01 -0.02 0.01 0.02 0.02 0.02 0.08 0.11 0.02 29 1 0.02 0.00 -0.01 -0.08 -0.11 -0.03 0.21 -0.01 0.11 30 1 -0.01 0.04 0.03 -0.02 0.01 -0.03 0.22 -0.03 0.10 31 1 0.01 0.04 -0.02 0.01 -0.04 -0.05 0.10 0.12 0.11 32 1 0.01 0.00 0.00 -0.03 -0.03 -0.05 0.08 -0.02 -0.02 33 8 0.00 -0.01 0.00 0.02 -0.07 -0.02 0.13 -0.01 -0.02 34 8 0.01 -0.02 -0.03 -0.03 -0.02 -0.01 0.04 0.11 0.23 35 8 0.02 0.00 0.00 -0.07 0.04 0.02 -0.05 0.05 -0.06 36 1 -0.04 0.04 -0.04 0.48 -0.20 0.29 -0.02 -0.04 -0.01 37 8 -0.03 -0.03 -0.01 0.06 -0.02 0.01 -0.07 -0.01 -0.07 38 1 -0.01 0.04 -0.02 0.04 0.00 0.08 0.00 0.07 -0.23 39 6 0.01 0.00 0.02 0.02 0.02 0.01 -0.10 0.02 -0.15 40 8 0.01 -0.02 -0.01 0.02 0.02 0.02 -0.07 0.13 0.01 41 8 0.02 0.03 0.01 0.01 0.03 0.02 -0.09 -0.22 -0.13 42 6 0.02 -0.01 -0.02 -0.03 0.02 0.01 -0.04 0.00 0.05 43 6 -0.05 0.02 0.01 0.07 0.00 -0.02 0.00 0.01 -0.01 44 6 -0.04 0.02 0.02 0.05 0.00 -0.02 0.01 0.01 -0.03 45 6 -0.02 0.00 -0.02 0.01 0.00 0.04 0.01 0.00 -0.02 46 6 0.01 -0.01 -0.02 -0.03 0.02 0.02 0.01 -0.01 0.08 47 1 0.02 -0.02 -0.02 -0.04 0.02 0.01 -0.04 0.03 0.04 48 1 -0.06 0.02 0.02 0.06 0.00 -0.03 0.02 0.01 -0.03 49 1 -0.05 -0.01 -0.02 0.04 0.02 0.04 0.00 -0.01 -0.02 50 1 0.02 -0.01 -0.02 -0.01 0.02 0.02 -0.11 -0.09 0.09 51 1 -0.03 -0.01 0.02 0.07 0.02 -0.02 0.00 0.04 -0.01 52 8 0.01 -0.01 -0.02 -0.01 0.05 0.01 0.00 -0.01 0.04 53 8 -0.04 0.05 -0.03 0.06 -0.05 0.01 0.01 0.03 0.00 54 8 -0.01 -0.02 0.04 0.03 0.01 -0.03 0.03 0.01 -0.03 55 1 -0.04 -0.15 0.07 0.05 0.09 -0.05 0.03 -0.01 -0.01 56 8 0.06 0.00 0.01 -0.06 0.01 0.01 -0.09 -0.09 -0.05 57 1 -0.12 0.33 0.00 0.09 -0.27 0.02 -0.08 -0.12 -0.16 58 6 0.02 0.00 0.00 -0.03 0.00 -0.01 -0.04 0.00 -0.03 59 8 0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 0.04 -0.03 60 8 0.01 0.03 0.01 -0.01 -0.04 -0.02 -0.03 -0.08 -0.03 61 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 62 1 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.06 -0.01 63 1 0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.05 -0.01 64 1 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.07 -0.01 65 6 -0.01 0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 66 6 0.05 0.00 0.04 -0.06 0.00 -0.04 0.01 0.00 0.01 67 6 0.06 -0.02 0.06 -0.06 0.02 -0.05 0.00 0.00 0.01 68 6 -0.02 -0.01 0.04 0.03 0.00 -0.04 -0.02 0.00 0.00 69 6 -0.04 0.02 -0.05 0.05 -0.02 0.05 -0.01 0.00 -0.01 70 1 -0.06 0.01 0.03 0.08 0.00 -0.03 -0.01 0.00 0.00 71 1 0.08 0.05 0.04 -0.09 -0.05 -0.02 0.01 0.00 -0.01 72 1 -0.03 0.07 0.13 0.03 -0.08 -0.11 -0.02 0.01 0.01 73 1 -0.02 0.05 -0.06 0.02 -0.04 0.06 0.00 0.01 -0.01 74 1 0.00 -0.01 0.07 -0.01 0.01 -0.07 0.00 0.00 0.01 75 8 0.10 0.08 -0.05 -0.10 -0.07 0.04 0.02 0.01 -0.01 76 8 -0.03 0.00 -0.01 0.03 0.01 0.03 0.00 0.00 0.00 77 1 -0.09 -0.03 -0.07 0.12 0.05 0.10 -0.01 0.00 -0.01 78 8 -0.03 -0.04 -0.05 0.03 0.04 0.05 0.00 -0.01 -0.01 79 1 0.15 -0.04 0.08 -0.11 0.04 -0.06 0.03 -0.01 0.02 80 8 -0.04 -0.02 0.02 0.04 0.01 -0.03 -0.01 -0.01 0.02 81 1 -0.04 -0.07 -0.02 0.04 0.06 0.02 -0.02 -0.01 0.03 82 6 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 83 8 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 84 8 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 85 1 0.01 -0.04 0.01 0.02 0.03 0.02 -0.10 0.25 -0.02 86 6 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 87 1 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 88 1 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 89 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 438.6371 442.5712 449.7467 Red. masses -- 4.3334 2.6878 3.4732 Frc consts -- 0.4912 0.3102 0.4139 IR Inten -- 5.0543 40.4853 6.2297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 3 6 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 4 6 -0.01 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 0.02 6 1 0.00 0.01 -0.01 0.01 0.00 0.04 -0.01 0.01 -0.03 7 1 -0.01 0.00 0.00 0.01 0.00 0.03 -0.02 0.01 -0.01 8 1 0.01 0.02 0.01 -0.02 -0.02 -0.01 0.02 0.03 0.03 9 1 0.00 0.00 0.00 -0.02 -0.02 0.00 0.01 0.01 -0.01 10 8 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.02 -0.04 0.00 11 8 0.01 -0.01 -0.01 -0.01 0.00 -0.02 0.03 -0.02 -0.01 12 8 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 13 1 0.00 0.01 0.02 0.00 -0.02 -0.03 0.00 0.02 0.06 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.06 0.02 0.05 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.02 0.01 -0.01 -0.02 -0.01 0.01 21 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 23 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.01 0.01 -0.01 24 6 0.01 0.00 0.02 0.01 0.00 0.00 0.00 -0.01 0.02 25 6 0.03 0.01 0.03 0.02 0.01 0.01 0.03 0.01 0.03 26 6 0.03 0.00 0.03 0.00 0.00 0.02 0.04 0.00 0.03 27 6 0.02 0.01 0.01 -0.01 0.01 0.01 0.03 0.01 0.02 28 1 0.01 0.00 0.00 -0.02 -0.02 0.00 0.02 0.00 -0.01 29 1 0.05 0.03 0.02 0.03 0.03 0.00 0.06 0.03 0.03 30 1 0.05 0.00 0.03 0.01 0.00 0.02 0.06 0.00 0.03 31 1 0.01 0.04 0.03 -0.01 0.03 0.01 0.02 0.04 0.04 32 1 0.00 0.01 0.01 -0.02 0.02 0.01 -0.03 0.02 0.00 33 8 0.00 0.01 0.01 -0.03 0.01 0.01 0.00 0.01 0.01 34 8 0.00 -0.03 0.01 0.00 -0.08 -0.03 -0.01 -0.06 0.00 35 8 0.00 0.01 -0.02 0.02 0.01 -0.01 0.00 0.02 -0.02 36 1 -0.05 0.02 -0.04 -0.10 0.07 -0.07 -0.03 0.00 -0.02 37 8 -0.03 0.00 -0.02 -0.03 0.00 -0.01 -0.02 0.00 -0.02 38 1 -0.01 0.01 -0.06 -0.02 -0.01 -0.04 0.00 0.02 -0.07 39 6 -0.01 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.00 -0.01 40 8 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 41 8 -0.01 -0.02 -0.01 0.02 0.02 0.01 -0.01 -0.01 -0.01 42 6 0.01 0.02 -0.05 -0.02 0.00 0.05 0.00 0.05 -0.09 43 6 -0.01 0.03 0.00 0.09 0.04 0.01 0.00 0.03 -0.02 44 6 -0.01 0.04 0.02 0.03 0.02 0.04 0.01 0.05 0.01 45 6 -0.02 0.01 0.00 0.02 -0.02 0.01 -0.02 0.02 0.02 46 6 -0.02 0.00 -0.02 0.02 -0.02 0.01 -0.05 0.03 -0.03 47 1 -0.02 0.01 -0.07 0.03 -0.02 0.08 -0.05 0.04 -0.14 48 1 -0.03 0.06 0.00 0.01 0.06 -0.01 0.00 0.07 -0.02 49 1 -0.03 0.01 0.00 0.06 -0.02 -0.02 -0.01 0.03 0.04 50 1 -0.05 0.03 -0.01 0.03 -0.03 0.00 -0.11 0.09 -0.01 51 1 0.00 0.00 0.00 0.17 0.03 0.01 -0.03 0.00 -0.01 52 8 0.00 0.07 -0.06 -0.01 0.08 0.09 -0.02 0.12 -0.12 53 8 -0.02 -0.04 -0.01 0.08 0.04 -0.05 -0.01 -0.11 0.03 54 8 0.00 -0.02 0.03 -0.01 -0.03 0.02 0.00 -0.01 0.01 55 1 -0.04 -0.19 0.04 0.00 0.04 0.00 -0.05 -0.26 0.01 56 8 0.01 -0.02 0.01 0.01 -0.04 -0.01 0.00 -0.03 0.03 57 1 -0.26 0.47 -0.08 -0.42 0.72 -0.20 -0.34 0.58 -0.11 58 6 0.02 -0.01 0.02 -0.07 0.00 -0.06 0.05 -0.01 0.04 59 8 -0.01 -0.04 0.02 -0.02 0.05 -0.06 -0.01 -0.08 0.03 60 8 0.02 0.04 0.02 -0.07 -0.13 -0.04 0.04 0.10 0.03 61 6 -0.01 -0.05 0.01 0.00 0.05 -0.01 -0.02 -0.11 0.02 62 1 0.00 -0.05 0.01 0.02 0.08 0.00 -0.01 -0.10 0.02 63 1 0.00 -0.05 0.01 -0.01 0.02 0.00 0.00 -0.10 0.02 64 1 -0.01 -0.06 0.01 0.00 0.04 0.00 -0.02 -0.11 0.02 65 6 -0.02 0.07 0.03 0.05 -0.02 0.00 0.01 -0.05 -0.01 66 6 -0.12 0.00 0.05 -0.03 0.02 0.02 0.03 -0.01 -0.07 67 6 0.04 -0.05 0.05 -0.04 0.00 -0.01 -0.03 0.05 -0.04 68 6 0.20 0.03 -0.01 -0.04 -0.01 -0.01 -0.04 -0.03 0.03 69 6 0.05 0.06 0.02 0.04 -0.01 -0.02 0.01 -0.06 0.06 70 1 0.02 0.08 0.00 0.07 -0.02 -0.01 0.04 -0.05 -0.03 71 1 -0.04 -0.04 0.22 -0.04 -0.03 -0.02 -0.03 0.04 -0.05 72 1 0.18 0.05 0.06 -0.03 -0.03 -0.04 -0.05 -0.11 -0.03 73 1 -0.04 0.02 0.02 0.03 0.01 -0.03 0.03 -0.02 0.05 74 1 -0.18 -0.02 0.05 -0.03 0.02 0.01 0.11 0.00 -0.11 75 8 -0.15 0.02 0.06 0.00 -0.01 -0.01 0.00 -0.08 0.00 76 8 -0.05 0.02 0.11 0.01 0.03 0.05 0.05 -0.02 -0.08 77 1 -0.14 0.01 0.08 0.09 0.06 0.10 0.21 0.02 0.01 78 8 -0.01 -0.07 -0.05 0.01 0.01 0.01 0.01 0.08 0.04 79 1 -0.01 -0.10 -0.07 -0.01 -0.01 -0.02 0.06 0.11 0.10 80 8 0.12 0.09 -0.22 -0.02 -0.05 0.01 -0.04 -0.03 0.08 81 1 0.21 0.15 -0.32 -0.03 0.02 0.11 -0.05 -0.03 0.09 82 6 0.00 -0.01 -0.01 0.02 0.00 -0.01 0.00 0.01 0.00 83 8 0.00 -0.06 0.02 -0.01 0.00 -0.01 0.01 0.04 -0.01 84 8 0.00 -0.01 -0.01 -0.02 0.01 0.00 0.01 0.03 0.00 85 1 -0.01 0.01 0.00 0.02 -0.04 0.00 -0.01 0.00 0.00 86 6 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 0.06 0.00 87 1 0.00 -0.10 -0.01 0.01 0.02 0.00 0.00 0.07 0.01 88 1 0.00 -0.11 -0.01 0.01 0.00 0.00 0.00 0.08 0.00 89 1 0.00 -0.05 -0.03 0.01 0.00 0.00 0.00 0.04 0.02 70 71 72 A A A Frequencies -- 454.9012 465.1066 471.4877 Red. masses -- 6.6225 2.4435 1.8284 Frc consts -- 0.8074 0.3114 0.2395 IR Inten -- 6.1760 49.1699 82.2472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.05 0.01 0.00 0.04 -0.04 -0.02 -0.05 2 6 -0.04 0.02 0.01 0.07 -0.02 0.01 -0.01 0.00 -0.01 3 6 0.04 -0.02 0.05 0.00 0.03 -0.03 0.01 0.01 0.04 4 6 0.07 -0.05 0.03 -0.06 0.06 -0.01 0.05 -0.03 0.04 5 6 0.07 -0.01 -0.09 -0.06 0.03 0.07 0.07 0.02 -0.03 6 1 0.03 -0.04 0.11 0.00 0.06 -0.06 0.00 0.00 0.10 7 1 0.06 -0.10 0.08 -0.07 0.10 0.01 0.04 -0.08 0.10 8 1 -0.03 -0.05 -0.11 0.03 0.07 0.10 0.05 0.05 -0.05 9 1 -0.05 -0.03 0.02 0.08 0.01 0.00 -0.02 -0.05 0.00 10 8 0.04 0.16 -0.04 -0.02 -0.13 0.04 0.01 0.07 -0.04 11 8 -0.11 0.09 0.03 0.08 -0.02 0.00 -0.01 -0.02 -0.02 12 8 0.01 -0.07 0.04 -0.04 0.03 -0.08 -0.03 0.00 -0.01 13 1 0.03 -0.11 -0.04 0.07 -0.02 0.52 0.07 -0.06 0.54 14 8 -0.01 -0.06 0.00 -0.01 0.02 -0.07 -0.02 -0.07 -0.04 15 1 0.06 -0.05 0.11 0.49 0.21 0.44 0.50 0.11 0.53 16 6 -0.04 0.01 0.01 0.02 0.01 -0.02 -0.06 -0.01 0.01 17 8 -0.04 0.05 0.03 0.03 -0.04 -0.01 -0.04 0.08 0.04 18 8 0.00 -0.03 -0.01 -0.01 0.04 0.00 0.01 -0.04 0.01 19 6 0.01 0.00 -0.01 -0.02 -0.01 0.01 0.03 0.00 -0.02 20 1 0.07 0.03 -0.03 -0.07 -0.03 0.03 0.13 0.05 -0.05 21 1 -0.01 -0.07 -0.01 0.00 0.05 0.02 0.00 -0.10 -0.03 22 1 0.02 -0.02 -0.02 -0.03 0.01 0.02 0.05 -0.02 -0.03 23 6 -0.07 -0.01 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 24 6 0.03 -0.02 0.16 -0.03 0.01 0.04 0.01 0.00 -0.03 25 6 -0.02 -0.07 0.07 -0.04 -0.01 0.01 0.01 0.01 -0.01 26 6 0.13 -0.12 -0.13 0.01 -0.02 -0.05 -0.02 0.01 0.03 27 6 -0.06 -0.03 -0.07 0.00 -0.01 -0.04 0.01 0.00 0.02 28 1 -0.10 -0.03 -0.02 0.01 -0.02 -0.04 0.01 -0.01 0.01 29 1 -0.18 0.07 0.00 -0.10 0.04 -0.01 0.05 -0.02 0.01 30 1 0.23 -0.11 -0.14 0.01 -0.02 -0.05 -0.02 0.01 0.02 31 1 -0.07 0.03 -0.05 -0.04 -0.05 -0.01 0.02 0.01 0.01 32 1 0.07 -0.09 0.13 0.00 -0.01 0.06 0.00 0.02 -0.03 33 8 -0.05 0.21 0.05 -0.05 0.06 0.03 0.02 -0.04 -0.01 34 8 0.08 0.00 0.14 0.01 -0.01 -0.02 -0.01 0.00 0.00 35 8 -0.18 -0.03 -0.02 -0.05 -0.03 0.01 0.03 0.01 0.00 36 1 -0.37 0.03 -0.10 -0.14 0.00 -0.03 0.09 -0.02 0.03 37 8 0.26 -0.05 -0.10 0.09 0.01 0.01 -0.05 0.01 0.01 38 1 0.19 -0.27 -0.01 0.06 0.00 0.07 -0.05 -0.04 -0.03 39 6 -0.04 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 40 8 -0.02 0.02 -0.01 0.00 -0.02 0.00 0.00 0.01 0.01 41 8 -0.03 0.00 -0.04 0.00 0.02 0.01 0.00 0.00 -0.01 42 6 0.04 0.00 -0.04 0.01 0.00 0.00 -0.01 0.00 0.00 43 6 -0.01 0.02 0.01 0.01 -0.01 0.01 0.00 0.00 -0.01 44 6 0.02 0.03 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 45 6 0.03 0.02 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 46 6 0.04 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 0.01 47 1 0.04 0.00 -0.03 0.03 -0.01 0.01 -0.01 0.00 0.00 48 1 0.05 0.03 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 49 1 0.02 0.01 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.01 50 1 -0.08 0.00 0.03 0.01 0.00 -0.02 0.01 0.00 0.01 51 1 -0.01 0.01 0.01 0.03 -0.02 0.01 -0.01 0.01 -0.01 52 8 -0.01 0.03 -0.02 -0.01 0.00 0.02 0.00 -0.01 0.00 53 8 -0.03 -0.02 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 54 8 -0.02 -0.01 0.00 -0.02 -0.01 0.02 0.01 0.00 -0.01 55 1 -0.02 -0.02 -0.03 0.01 0.12 0.00 0.00 -0.04 0.00 56 8 -0.02 -0.04 -0.03 0.02 0.01 -0.01 -0.01 0.00 0.01 57 1 -0.09 0.07 -0.12 0.04 -0.02 0.01 0.00 -0.02 0.01 58 6 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 59 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 61 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 63 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 66 6 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 67 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 68 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 69 6 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 70 1 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 71 1 0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 72 1 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 73 1 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 74 1 0.02 0.00 -0.01 -0.01 0.01 0.02 0.00 0.00 -0.01 75 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 76 8 0.00 -0.01 -0.02 -0.01 0.01 0.02 0.00 0.00 -0.01 77 1 -0.03 -0.02 -0.03 -0.02 0.00 0.01 0.01 0.00 0.00 78 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 79 1 0.01 0.01 0.02 -0.02 -0.01 -0.02 0.01 0.00 0.00 80 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 82 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.02 0.05 -0.03 0.00 -0.02 0.00 -0.01 0.03 0.01 86 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 485.0962 489.2339 499.9713 Red. masses -- 2.6119 2.5190 3.1146 Frc consts -- 0.3621 0.3552 0.4587 IR Inten -- 44.2667 36.8524 24.2131 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.02 -0.01 -0.02 0.04 0.03 0.04 2 6 0.00 -0.01 0.00 0.02 0.02 0.00 -0.07 -0.03 -0.01 3 6 0.01 0.00 0.00 -0.04 0.00 -0.02 0.10 -0.01 0.05 4 6 0.00 0.02 0.00 -0.02 -0.05 -0.01 0.07 0.08 0.04 5 6 -0.02 0.00 0.01 0.06 0.01 -0.01 -0.10 -0.04 0.00 6 1 0.01 0.00 0.02 -0.04 0.02 -0.08 0.07 -0.06 0.21 7 1 -0.01 0.03 0.02 0.01 -0.09 -0.08 0.01 0.15 0.18 8 1 -0.03 -0.02 0.01 0.10 0.07 0.00 -0.21 -0.16 -0.02 9 1 -0.01 0.00 0.00 0.05 0.02 0.00 -0.14 -0.04 -0.01 10 8 0.00 -0.01 0.01 -0.01 0.01 -0.04 0.02 0.03 0.06 11 8 -0.01 0.01 0.00 0.04 -0.01 0.02 -0.12 0.02 -0.02 12 8 0.00 -0.01 -0.01 -0.01 0.03 0.04 0.02 -0.08 -0.06 13 1 0.02 -0.03 0.02 -0.05 0.08 -0.08 0.10 -0.18 0.13 14 8 0.00 0.02 -0.02 0.01 -0.04 0.05 -0.03 0.07 -0.09 15 1 0.02 0.02 0.01 -0.06 -0.06 -0.04 0.08 0.09 0.07 16 6 0.01 0.00 0.00 -0.03 0.00 0.01 0.05 0.00 -0.01 17 8 0.01 -0.02 -0.01 -0.03 0.04 0.02 0.05 -0.07 -0.04 18 8 0.00 0.01 0.00 0.00 -0.02 0.01 0.01 0.03 -0.01 19 6 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 20 1 -0.03 -0.01 0.01 0.06 0.02 -0.02 -0.11 -0.04 0.04 21 1 0.00 0.02 0.01 -0.01 -0.05 -0.02 0.01 0.09 0.03 22 1 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.04 0.01 0.02 23 6 -0.01 0.00 0.01 0.04 0.02 -0.02 -0.04 -0.03 0.04 24 6 0.01 0.00 0.00 -0.02 0.01 0.01 0.04 -0.02 -0.03 25 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.04 -0.01 -0.02 26 6 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 -0.02 0.02 27 6 -0.02 0.00 -0.01 0.04 0.00 0.00 -0.04 -0.01 0.03 28 1 -0.01 -0.01 0.00 0.04 0.03 -0.01 -0.07 -0.03 0.04 29 1 -0.01 0.00 -0.01 0.00 0.01 0.02 0.07 -0.05 -0.01 30 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 -0.02 0.02 31 1 -0.01 0.00 -0.01 0.03 -0.01 0.01 0.00 0.05 -0.01 32 1 0.03 0.00 0.02 -0.02 0.00 0.00 0.01 -0.01 -0.07 33 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.06 -0.02 -0.03 34 8 0.02 0.02 0.00 -0.02 0.02 -0.01 0.00 0.02 0.09 35 8 0.00 0.00 0.00 -0.02 -0.01 0.00 0.03 0.04 -0.01 36 1 -0.02 0.01 -0.01 -0.04 -0.02 0.00 0.15 0.01 0.04 37 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 -0.01 -0.01 38 1 0.01 0.01 0.01 0.00 -0.05 0.00 -0.01 0.08 -0.06 39 6 0.00 0.00 0.01 0.01 0.01 -0.03 -0.04 -0.01 0.03 40 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 0.00 41 8 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.01 -0.02 42 6 0.01 -0.02 0.03 -0.01 0.01 -0.04 0.00 0.01 -0.05 43 6 -0.02 0.01 -0.01 0.01 -0.02 0.02 0.00 0.00 0.01 44 6 -0.03 0.01 -0.02 -0.03 -0.03 0.06 0.00 0.00 0.03 45 6 -0.02 0.01 0.00 0.00 -0.03 -0.05 0.01 -0.03 -0.02 46 6 0.03 -0.01 0.02 -0.04 -0.01 -0.06 -0.03 -0.02 0.00 47 1 0.02 -0.03 0.04 0.00 0.02 -0.03 0.00 0.04 -0.05 48 1 -0.02 0.00 0.00 -0.10 0.00 0.07 -0.04 0.02 0.01 49 1 -0.06 -0.01 0.00 0.04 -0.02 -0.06 0.02 -0.03 -0.03 50 1 0.06 -0.03 0.01 -0.07 -0.01 -0.06 -0.11 -0.02 0.02 51 1 0.01 0.03 -0.02 0.05 -0.11 0.03 0.01 -0.05 0.02 52 8 0.03 -0.04 0.03 -0.07 0.05 -0.02 -0.04 0.06 -0.03 53 8 -0.02 0.02 -0.03 0.03 0.04 -0.04 0.00 0.00 -0.01 54 8 0.02 0.01 0.00 -0.07 -0.05 0.08 -0.02 -0.05 0.04 55 1 -0.05 -0.29 0.03 0.07 0.57 0.07 0.12 0.61 0.05 56 8 -0.01 0.00 0.01 0.08 0.02 -0.04 0.02 0.00 -0.03 57 1 0.02 -0.04 0.02 0.19 -0.15 0.10 0.07 -0.09 0.02 58 6 -0.01 0.00 -0.01 0.03 0.00 0.01 0.03 -0.01 -0.01 59 8 0.00 0.02 -0.01 0.00 -0.02 0.02 -0.01 -0.01 0.01 60 8 -0.01 -0.03 -0.01 0.01 0.04 0.01 0.00 0.02 0.01 61 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 62 1 0.00 0.03 0.00 -0.01 -0.03 0.00 0.00 -0.02 0.00 63 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 64 1 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 65 6 0.00 -0.03 -0.02 0.07 -0.02 -0.01 0.01 0.00 0.00 66 6 -0.02 -0.07 -0.06 -0.04 0.00 0.02 0.00 0.00 0.01 67 6 0.05 0.02 0.10 -0.02 -0.01 0.02 0.00 0.00 0.00 68 6 0.04 0.05 0.15 -0.01 0.01 0.01 0.00 0.00 -0.01 69 6 -0.01 0.10 0.04 0.03 0.03 -0.04 -0.01 0.00 -0.02 70 1 0.01 -0.08 -0.03 0.06 -0.05 0.00 0.00 -0.01 0.01 71 1 -0.02 0.09 0.25 -0.03 0.00 0.03 0.00 0.00 -0.01 72 1 0.00 0.11 0.27 -0.01 0.02 0.02 0.00 0.01 -0.01 73 1 0.02 0.24 -0.01 0.05 0.06 -0.05 0.00 0.00 -0.01 74 1 0.00 -0.11 -0.11 -0.04 -0.01 0.01 0.00 0.00 0.01 75 8 -0.08 -0.11 0.02 0.01 -0.04 -0.01 0.01 0.00 0.00 76 8 0.03 -0.03 -0.09 -0.03 0.01 0.04 -0.02 0.00 0.01 77 1 0.64 0.12 0.19 0.46 0.15 0.29 0.16 0.05 0.10 78 8 -0.01 0.03 -0.09 0.01 0.00 -0.03 0.00 0.00 0.00 79 1 0.15 -0.03 -0.01 -0.04 -0.03 -0.08 -0.02 0.00 -0.02 80 8 -0.03 -0.03 -0.04 -0.01 -0.04 -0.01 0.01 -0.01 0.00 81 1 0.01 -0.04 -0.13 -0.02 -0.08 -0.02 0.00 -0.02 0.00 82 6 0.03 0.00 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 83 8 -0.02 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 84 8 -0.02 0.00 0.02 -0.02 0.00 0.01 0.00 0.00 0.00 85 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.06 0.01 86 6 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.00 87 1 0.01 0.05 0.00 0.01 0.04 -0.01 0.00 0.01 -0.01 88 1 0.01 0.02 0.00 0.01 0.00 0.01 0.00 0.01 0.00 89 1 0.02 0.04 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 76 77 78 A A A Frequencies -- 501.5026 513.5164 517.4068 Red. masses -- 1.6037 2.1357 3.8101 Frc consts -- 0.2376 0.3318 0.6010 IR Inten -- 35.4347 92.2728 9.2142 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 -0.02 3 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.01 0.00 0.01 4 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 5 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 6 1 -0.01 0.01 -0.03 -0.01 0.01 -0.04 0.01 0.00 0.02 7 1 0.00 -0.02 -0.03 0.00 -0.02 -0.04 0.00 0.01 0.03 8 1 0.03 0.02 0.00 0.04 0.03 0.01 -0.02 0.00 0.00 9 1 0.02 0.01 0.00 0.03 0.01 0.00 -0.03 0.00 -0.02 10 8 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 11 8 0.01 0.00 0.01 0.02 0.00 0.01 0.00 -0.01 -0.03 12 8 0.00 0.01 0.01 0.00 0.02 0.01 0.00 -0.01 0.00 13 1 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.00 -0.02 -0.02 14 8 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 15 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.01 0.00 -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 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.01 0.00 21 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 23 6 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.05 -0.02 0.00 24 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.02 25 6 -0.01 0.01 -0.01 -0.02 0.01 -0.02 0.08 -0.03 0.09 26 6 -0.02 0.01 -0.01 -0.03 0.01 -0.02 0.15 -0.03 0.07 27 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.03 0.04 28 1 0.01 0.01 0.00 0.01 0.01 -0.01 -0.05 -0.07 -0.04 29 1 -0.02 0.01 -0.01 -0.04 0.02 -0.02 0.16 -0.07 0.11 30 1 -0.03 0.01 0.00 -0.05 0.02 -0.01 0.26 -0.04 0.06 31 1 0.00 -0.02 -0.01 -0.01 -0.03 -0.02 -0.01 0.17 0.13 32 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.01 33 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.01 -0.01 34 8 -0.01 -0.01 0.01 0.00 -0.04 0.01 -0.03 0.00 -0.11 35 8 0.01 0.00 0.00 0.01 0.00 0.01 -0.06 0.02 -0.03 36 1 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.00 -0.08 0.03 37 8 0.00 0.00 0.01 0.00 0.01 0.02 0.02 -0.03 -0.08 38 1 -0.01 0.00 0.02 -0.02 0.00 0.04 0.06 -0.05 -0.20 39 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.05 40 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.01 41 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.06 0.02 42 6 0.01 0.00 -0.01 0.03 0.00 0.00 -0.13 0.04 0.08 43 6 0.03 0.02 0.00 0.01 0.02 0.00 -0.04 -0.09 -0.04 44 6 0.02 0.00 0.02 0.05 0.01 -0.02 0.02 -0.07 -0.06 45 6 0.02 -0.01 0.00 0.02 0.01 0.04 0.00 0.09 0.03 46 6 0.00 -0.01 0.00 0.02 0.00 0.04 -0.05 0.12 0.00 47 1 0.02 0.01 0.00 0.02 0.01 0.00 -0.15 -0.03 0.05 48 1 0.00 0.03 0.00 0.08 0.02 -0.05 0.11 -0.14 -0.02 49 1 0.03 -0.01 -0.01 0.02 0.01 0.04 0.05 0.15 0.10 50 1 -0.01 0.00 0.01 0.02 0.02 0.04 0.05 0.12 -0.01 51 1 0.05 -0.01 0.01 -0.01 0.04 0.00 -0.07 -0.05 -0.05 52 8 0.01 0.03 0.00 0.03 0.00 0.00 -0.03 -0.10 0.00 53 8 0.00 0.00 -0.02 -0.02 -0.02 0.02 0.02 0.07 0.00 54 8 0.00 -0.05 0.02 0.04 -0.03 -0.04 0.07 0.00 -0.07 55 1 0.14 0.57 0.03 0.18 0.57 0.00 0.19 0.53 0.01 56 8 0.00 0.00 0.00 -0.05 -0.01 0.03 -0.05 -0.02 0.03 57 1 -0.02 0.04 -0.02 -0.15 0.16 -0.09 -0.15 0.16 -0.09 58 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.06 0.03 0.10 59 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.05 -0.03 0.00 60 8 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.07 0.03 -0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 62 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.04 -0.04 0.01 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.01 64 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.05 0.02 65 6 -0.05 -0.01 0.00 -0.10 0.04 0.04 0.02 0.00 -0.01 66 6 0.01 -0.03 -0.05 0.06 -0.01 0.00 -0.01 -0.01 0.01 67 6 0.03 0.01 0.04 0.05 0.01 -0.02 0.00 -0.01 0.01 68 6 0.02 0.03 0.07 0.02 -0.01 -0.02 -0.01 0.03 0.01 69 6 -0.03 0.04 0.03 -0.07 -0.02 0.01 0.00 0.04 -0.01 70 1 -0.04 -0.03 -0.01 -0.12 0.09 0.05 0.01 -0.02 0.00 71 1 0.00 0.03 0.11 0.08 0.05 -0.05 0.00 -0.01 0.02 72 1 0.00 0.06 0.13 0.02 0.02 -0.01 -0.01 0.06 0.03 73 1 -0.03 0.09 0.01 -0.11 -0.08 0.03 0.02 0.05 -0.01 74 1 -0.01 -0.03 -0.03 0.08 -0.02 -0.03 -0.03 -0.01 0.01 75 8 -0.06 -0.01 0.00 0.03 0.06 0.05 0.00 -0.01 -0.01 76 8 0.09 0.00 -0.05 -0.10 -0.07 -0.07 0.01 0.01 0.00 77 1 -0.56 -0.20 -0.41 0.55 0.12 0.27 -0.02 -0.01 -0.02 78 8 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 79 1 0.12 -0.02 0.07 -0.04 0.05 0.00 -0.01 -0.04 -0.04 80 8 -0.02 -0.01 0.00 0.02 0.04 0.00 -0.01 0.00 0.00 81 1 0.00 0.02 -0.01 0.03 0.05 -0.01 -0.03 -0.14 -0.09 82 6 -0.02 -0.01 0.01 -0.07 0.00 0.00 0.03 0.00 0.00 83 8 0.01 0.01 0.00 0.03 -0.02 -0.01 -0.01 0.00 0.00 84 8 0.01 -0.01 0.00 0.03 0.00 -0.01 -0.01 -0.01 0.00 85 1 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.02 -0.02 0.03 86 6 0.00 0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 87 1 -0.01 0.00 0.00 -0.01 -0.05 0.00 0.01 0.01 -0.01 88 1 -0.01 0.02 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 89 1 -0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 543.7700 551.2321 564.4678 Red. masses -- 4.4323 4.2736 5.4876 Frc consts -- 0.7722 0.7651 1.0302 IR Inten -- 14.4557 9.3651 36.0670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.04 0.02 2 6 0.00 0.00 -0.01 0.03 0.00 -0.01 -0.06 0.01 0.01 3 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.04 -0.02 0.03 4 6 0.00 0.00 0.01 -0.02 -0.01 0.00 0.03 0.02 0.02 5 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.03 -0.02 -0.02 6 1 0.00 0.01 0.00 -0.02 0.04 -0.06 0.04 -0.06 0.11 7 1 0.00 0.00 0.01 -0.01 -0.02 -0.03 0.01 0.05 0.08 8 1 0.00 0.01 0.01 0.04 0.04 0.02 -0.06 -0.05 -0.03 9 1 -0.01 0.00 -0.01 0.02 0.00 -0.01 -0.06 0.02 0.01 10 8 0.00 -0.01 0.00 0.01 -0.03 -0.01 -0.05 0.06 0.00 11 8 0.02 -0.02 -0.03 0.05 -0.02 -0.04 -0.07 0.01 0.05 12 8 0.00 0.00 0.00 -0.01 0.02 0.01 0.02 -0.05 -0.02 13 1 -0.01 0.01 -0.03 -0.03 0.04 -0.09 0.06 -0.09 0.12 14 8 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.01 -0.03 15 1 0.00 -0.01 0.00 -0.02 -0.02 -0.02 0.03 0.02 0.03 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.02 0.01 17 8 0.00 0.00 0.00 -0.01 0.02 0.01 0.01 -0.04 -0.01 18 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 -0.03 19 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 0.01 20 1 0.01 0.00 0.00 0.03 0.01 -0.01 -0.06 -0.03 0.02 21 1 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.04 0.02 22 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.02 23 6 -0.06 -0.03 -0.01 -0.10 -0.04 0.01 0.14 0.06 -0.03 24 6 -0.04 -0.02 -0.06 0.01 -0.01 -0.05 -0.03 0.06 0.04 25 6 0.06 -0.03 0.05 0.04 -0.04 0.03 -0.03 0.04 0.05 26 6 0.11 -0.01 0.06 0.08 0.01 0.03 0.01 -0.04 0.02 27 6 0.02 0.04 0.04 -0.01 0.06 0.02 0.07 -0.08 0.02 28 1 -0.06 -0.08 -0.06 -0.07 -0.13 -0.07 0.10 0.22 0.10 29 1 0.15 -0.10 0.08 0.09 -0.09 0.05 -0.04 0.09 0.04 30 1 0.18 0.00 0.06 0.14 0.02 0.04 -0.01 -0.07 -0.03 31 1 -0.02 0.14 0.12 -0.06 0.13 0.10 0.12 -0.07 -0.03 32 1 -0.06 0.00 -0.06 0.05 -0.02 0.00 -0.02 0.06 0.07 33 8 -0.06 -0.03 -0.04 -0.07 -0.02 -0.03 0.02 0.01 0.06 34 8 -0.07 0.05 -0.01 0.00 0.17 0.00 0.00 -0.01 -0.14 35 8 -0.04 0.02 -0.02 -0.03 0.01 -0.01 0.00 -0.04 0.01 36 1 0.04 -0.04 0.04 0.02 -0.02 0.02 -0.13 -0.06 -0.02 37 8 0.01 -0.02 -0.05 0.01 -0.02 -0.05 0.01 0.02 0.01 38 1 0.04 -0.02 -0.15 0.04 -0.01 -0.11 -0.01 -0.11 0.00 39 6 -0.01 -0.03 0.07 -0.04 -0.04 0.10 0.09 0.07 -0.15 40 8 0.04 -0.01 0.01 0.05 -0.01 0.00 -0.07 0.00 0.01 41 8 0.02 0.07 0.01 0.03 0.07 0.00 -0.04 -0.09 0.02 42 6 -0.08 0.02 0.06 0.11 -0.05 -0.03 -0.04 0.02 0.11 43 6 0.11 0.04 0.03 -0.01 0.09 0.01 0.01 0.07 0.03 44 6 0.01 0.02 0.10 -0.13 0.08 -0.07 -0.13 0.10 -0.02 45 6 0.04 -0.03 -0.08 -0.15 -0.06 0.00 -0.14 0.11 -0.07 46 6 -0.06 -0.02 -0.02 0.02 -0.08 0.01 0.00 0.07 -0.04 47 1 -0.14 -0.02 -0.01 0.13 0.05 0.00 -0.10 -0.08 0.04 48 1 -0.10 0.07 0.10 -0.24 0.15 -0.10 -0.21 0.15 -0.03 49 1 0.11 -0.03 -0.12 -0.34 -0.13 0.01 -0.24 0.12 0.00 50 1 -0.06 -0.10 -0.04 0.08 -0.08 0.00 0.12 -0.02 -0.08 51 1 0.18 -0.03 0.04 -0.02 0.13 0.00 0.05 0.09 0.02 52 8 0.09 0.06 -0.01 0.08 -0.01 0.01 0.19 -0.08 -0.01 53 8 0.06 -0.02 -0.02 -0.06 -0.10 0.00 -0.04 -0.12 -0.01 54 8 -0.12 0.00 0.12 0.06 -0.05 0.00 0.00 -0.06 0.06 55 1 -0.20 -0.38 -0.05 0.15 0.33 0.23 0.08 0.31 0.22 56 8 0.10 -0.01 -0.11 -0.02 0.05 0.09 0.06 -0.01 -0.01 57 1 0.27 -0.30 0.05 -0.01 0.02 0.22 0.04 0.04 0.10 58 6 -0.07 0.01 0.03 0.06 -0.03 -0.09 -0.10 0.03 0.06 59 8 0.01 0.01 -0.04 -0.04 0.03 0.00 0.02 0.00 -0.05 60 8 0.00 -0.03 -0.03 -0.05 -0.03 0.01 0.02 -0.05 -0.03 61 6 0.00 0.02 0.00 0.01 0.03 -0.01 0.00 0.01 0.00 62 1 0.00 0.03 0.01 0.03 0.04 -0.01 -0.01 0.03 0.02 63 1 -0.02 -0.01 0.01 0.03 0.05 -0.01 -0.03 -0.04 0.01 64 1 0.00 0.04 0.01 0.01 -0.02 -0.01 0.00 0.04 0.02 65 6 -0.12 0.04 0.05 0.05 -0.03 -0.01 0.01 -0.03 0.00 66 6 0.06 -0.01 -0.03 -0.02 0.02 0.00 -0.01 0.02 -0.01 67 6 0.05 0.02 -0.01 -0.03 0.01 -0.01 -0.01 0.02 -0.01 68 6 0.02 -0.03 0.01 0.02 -0.04 -0.01 0.03 -0.06 0.00 69 6 -0.03 -0.05 0.05 0.02 -0.05 0.00 0.01 -0.08 0.01 70 1 -0.09 0.12 0.02 0.05 -0.05 -0.01 0.02 -0.02 -0.01 71 1 0.05 0.05 -0.01 -0.03 -0.01 0.00 -0.02 0.02 0.01 72 1 0.01 -0.03 0.02 0.01 -0.10 -0.05 0.02 -0.12 -0.03 73 1 -0.12 -0.07 0.05 0.04 -0.05 0.00 0.00 -0.08 0.01 74 1 0.08 -0.03 -0.07 -0.01 0.04 0.01 0.01 0.03 -0.01 75 8 -0.03 0.06 0.05 0.02 -0.03 -0.02 0.01 -0.02 -0.01 76 8 -0.03 -0.06 -0.09 0.01 0.03 0.04 0.00 0.01 0.02 77 1 0.08 -0.03 -0.03 -0.04 0.03 0.05 -0.01 0.02 0.04 78 8 -0.01 0.01 0.01 0.00 0.02 0.02 0.00 0.02 0.03 79 1 0.02 0.06 0.06 0.01 0.03 0.03 0.00 0.05 0.05 80 8 0.00 0.03 0.01 0.00 0.00 -0.01 0.00 0.03 -0.01 81 1 0.03 0.08 0.02 0.04 0.20 0.11 0.05 0.13 0.00 82 6 -0.12 0.01 0.00 0.03 -0.01 0.00 -0.01 -0.01 0.00 83 8 0.04 -0.02 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.01 84 8 0.04 0.01 -0.01 -0.01 0.01 0.00 0.01 0.01 0.00 85 1 0.02 0.00 0.04 0.00 0.00 0.06 0.03 -0.04 -0.09 86 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.02 0.00 87 1 -0.02 -0.07 0.01 0.00 0.04 0.00 0.00 0.02 0.00 88 1 -0.02 0.01 -0.01 0.00 0.02 0.00 0.00 0.04 0.00 89 1 -0.02 -0.02 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 82 83 84 A A A Frequencies -- 575.2903 587.8685 603.8336 Red. masses -- 6.5084 4.7767 5.1909 Frc consts -- 1.2691 0.9726 1.1151 IR Inten -- 26.4490 20.3292 35.7655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 -0.05 0.15 -0.02 0.00 -0.01 -0.01 2 6 0.06 -0.02 0.00 0.01 -0.01 0.03 -0.02 -0.05 0.02 3 6 -0.04 0.02 -0.02 0.03 -0.09 -0.02 -0.03 -0.04 0.02 4 6 -0.02 -0.01 -0.02 -0.17 0.04 0.04 0.01 0.01 -0.01 5 6 0.03 0.00 0.02 -0.03 0.25 0.06 0.01 0.00 0.00 6 1 -0.04 0.06 -0.09 0.09 -0.14 -0.13 -0.03 -0.06 0.05 7 1 0.01 -0.05 -0.09 -0.19 0.08 0.04 0.02 0.01 -0.04 8 1 0.03 0.00 0.02 0.20 0.54 0.10 -0.03 -0.04 -0.01 9 1 0.06 -0.03 0.00 -0.03 0.04 0.03 0.01 -0.08 0.02 10 8 0.06 -0.06 0.00 0.00 0.06 0.01 0.04 0.00 0.01 11 8 0.04 0.01 -0.03 0.01 -0.01 -0.01 -0.04 0.02 0.05 12 8 -0.02 0.06 0.02 0.09 -0.12 -0.09 0.00 0.02 -0.01 13 1 -0.06 0.10 -0.08 0.09 -0.12 -0.12 -0.01 0.06 0.14 14 8 0.00 0.00 0.01 0.04 -0.09 0.03 0.00 0.02 -0.03 15 1 -0.02 -0.01 -0.01 0.12 0.05 -0.19 0.02 0.03 0.00 16 6 -0.03 -0.03 -0.02 -0.04 0.09 -0.02 -0.01 -0.01 0.00 17 8 0.00 0.03 0.00 -0.05 -0.03 0.08 0.00 0.01 0.00 18 8 -0.04 0.00 0.04 0.21 -0.05 -0.10 0.00 -0.01 0.01 19 6 0.03 0.03 -0.02 -0.12 -0.13 0.06 0.01 0.01 0.00 20 1 0.07 0.04 -0.03 -0.10 -0.11 0.05 0.01 0.01 -0.01 21 1 0.02 -0.02 -0.02 -0.11 -0.10 0.06 0.00 -0.01 0.00 22 1 0.04 0.02 -0.02 -0.11 -0.13 0.06 0.01 0.00 0.00 23 6 -0.09 -0.05 0.04 -0.01 0.00 0.00 -0.02 0.16 -0.16 24 6 0.06 -0.06 0.00 0.00 -0.01 -0.01 -0.05 -0.03 -0.05 25 6 0.01 -0.03 -0.08 0.00 0.00 -0.01 0.08 -0.04 0.02 26 6 -0.08 0.03 -0.05 -0.01 0.03 0.01 0.07 -0.03 0.07 27 6 -0.09 0.05 -0.04 -0.01 0.03 -0.01 -0.08 0.01 0.00 28 1 -0.06 -0.17 -0.06 0.00 -0.02 -0.02 -0.06 0.36 0.00 29 1 -0.04 -0.03 -0.09 0.01 -0.01 0.00 0.17 -0.09 0.05 30 1 -0.10 0.07 0.00 -0.01 0.04 0.02 0.13 -0.03 0.07 31 1 -0.10 -0.03 -0.06 -0.02 0.02 0.00 -0.18 0.12 0.15 32 1 0.03 -0.06 -0.04 0.00 -0.01 -0.02 -0.07 0.02 -0.02 33 8 0.03 0.01 -0.04 0.01 -0.01 -0.01 -0.15 -0.05 -0.05 34 8 0.04 -0.14 0.13 0.00 -0.02 0.02 -0.06 0.03 0.08 35 8 0.03 0.04 0.00 0.00 0.01 0.00 0.00 0.04 -0.02 36 1 0.14 0.09 0.01 0.02 0.00 0.00 0.04 0.05 -0.02 37 8 -0.02 0.00 0.02 -0.02 0.01 0.00 -0.03 -0.01 -0.02 38 1 -0.02 0.15 0.09 -0.06 -0.27 -0.04 0.01 0.01 -0.12 39 6 -0.09 -0.05 0.11 -0.01 -0.01 0.02 0.24 0.10 -0.14 40 8 0.04 0.01 -0.01 0.01 0.00 -0.01 -0.05 -0.13 0.01 41 8 0.02 0.05 -0.03 0.01 0.01 0.00 0.03 -0.02 0.14 42 6 -0.03 0.09 0.07 0.01 0.01 0.00 0.08 0.04 -0.03 43 6 -0.06 0.04 0.09 -0.01 0.00 0.02 -0.01 0.01 0.07 44 6 0.03 0.13 0.03 0.02 0.01 0.01 0.08 0.02 0.02 45 6 0.04 0.23 -0.08 0.02 0.02 0.00 0.08 0.04 0.01 46 6 0.02 0.12 0.08 0.00 0.01 0.02 -0.02 0.00 0.06 47 1 -0.12 0.03 -0.01 0.01 0.03 0.00 0.09 0.21 0.00 48 1 0.13 0.11 0.00 0.04 0.01 0.00 0.14 0.01 -0.01 49 1 0.04 0.27 -0.03 0.03 0.02 0.00 0.11 0.04 -0.01 50 1 -0.12 -0.04 0.07 -0.02 0.00 0.02 -0.09 -0.02 0.07 51 1 -0.07 0.02 0.10 -0.01 0.00 0.02 -0.03 0.02 0.07 52 8 0.14 -0.08 -0.05 0.01 -0.01 0.00 0.03 -0.01 0.01 53 8 -0.13 -0.09 0.02 -0.02 -0.01 0.01 -0.07 -0.02 0.02 54 8 -0.06 -0.03 0.03 -0.01 0.00 0.00 -0.02 0.02 -0.03 55 1 0.00 0.21 -0.02 -0.01 0.00 -0.03 -0.03 -0.04 -0.12 56 8 0.05 -0.10 -0.14 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 57 1 0.09 -0.18 -0.23 0.01 -0.02 -0.04 0.03 -0.10 -0.13 58 6 -0.08 0.04 0.06 0.01 0.00 -0.01 0.10 -0.01 -0.08 59 8 0.01 -0.02 -0.04 -0.01 0.00 0.00 -0.05 0.00 0.01 60 8 0.03 -0.05 -0.01 0.00 0.00 0.00 -0.04 -0.02 0.04 61 6 -0.01 -0.04 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 62 1 -0.01 -0.01 0.03 0.00 0.00 0.00 0.03 0.00 0.00 63 1 -0.03 -0.09 0.02 0.00 -0.01 0.00 0.02 -0.01 0.00 64 1 -0.01 -0.02 0.02 0.00 -0.01 0.00 -0.01 -0.09 0.00 65 6 0.05 -0.05 -0.05 0.01 -0.01 -0.01 0.01 -0.01 -0.03 66 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.02 67 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 68 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 69 6 -0.01 -0.01 -0.06 0.00 0.01 -0.01 -0.02 0.02 -0.05 70 1 -0.01 -0.11 -0.01 -0.01 -0.02 0.00 -0.04 -0.05 0.00 71 1 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 72 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.06 0.01 73 1 0.07 0.01 -0.06 0.01 0.01 -0.01 0.03 0.04 -0.04 74 1 -0.04 0.03 0.05 -0.01 0.00 0.01 -0.02 0.00 0.03 75 8 0.03 -0.06 -0.04 0.00 -0.01 -0.01 0.01 -0.02 -0.02 76 8 0.01 0.04 0.06 0.00 0.01 0.01 0.00 0.02 0.02 77 1 0.00 0.04 0.06 0.00 0.01 0.01 0.01 0.01 0.01 78 8 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 79 1 -0.02 -0.01 -0.02 0.00 0.00 -0.01 -0.01 -0.02 -0.03 80 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 81 1 0.02 -0.08 -0.12 0.00 -0.02 -0.01 -0.01 -0.05 -0.03 82 6 0.08 -0.01 0.01 0.01 0.00 0.00 0.04 0.00 0.00 83 8 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 84 8 -0.02 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 85 1 -0.03 0.05 0.06 0.00 -0.01 0.01 0.17 -0.30 -0.17 86 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 87 1 0.01 0.06 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 88 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 85 86 87 A A A Frequencies -- 613.1091 621.0925 631.7727 Red. masses -- 6.3831 5.7953 4.4480 Frc consts -- 1.4137 1.3172 1.0460 IR Inten -- 14.9407 6.4688 9.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.11 -0.05 0.23 0.13 0.02 0.18 0.05 0.00 2 6 -0.01 -0.12 0.02 0.07 -0.03 -0.02 0.02 -0.17 -0.06 3 6 -0.10 -0.10 -0.02 0.02 0.04 0.02 -0.07 -0.05 0.03 4 6 -0.05 0.02 -0.02 -0.03 0.02 0.01 -0.05 0.05 0.01 5 6 0.06 0.12 0.12 -0.07 -0.05 -0.08 -0.04 0.02 0.01 6 1 -0.07 -0.15 -0.05 0.00 0.09 0.01 -0.07 -0.07 0.07 7 1 0.02 -0.07 -0.18 -0.07 0.11 0.07 -0.05 0.09 -0.02 8 1 0.07 0.14 0.12 -0.12 -0.04 -0.10 -0.16 0.00 -0.03 9 1 -0.03 -0.13 0.02 0.12 -0.12 -0.01 0.06 -0.27 -0.05 10 8 0.22 -0.03 0.12 -0.04 -0.07 -0.11 0.14 -0.11 -0.04 11 8 -0.10 0.09 0.01 0.03 0.00 0.00 -0.08 0.06 0.01 12 8 0.02 0.02 -0.03 -0.03 0.04 -0.01 -0.01 0.05 -0.03 13 1 -0.05 0.17 0.04 -0.01 0.00 0.01 -0.07 0.16 -0.05 14 8 0.01 -0.01 -0.03 0.00 0.02 -0.01 0.01 0.03 -0.04 15 1 0.05 0.04 -0.08 0.01 0.03 -0.01 0.02 0.06 -0.10 16 6 -0.12 -0.04 -0.19 0.07 0.01 0.21 0.00 -0.02 0.08 17 8 0.06 -0.01 0.00 -0.13 0.09 0.05 -0.09 0.09 0.04 18 8 -0.02 0.04 0.09 0.03 -0.10 -0.07 -0.02 -0.06 0.01 19 6 0.06 0.05 -0.02 -0.05 -0.05 0.02 0.01 0.00 0.00 20 1 0.05 0.03 -0.01 0.06 0.03 -0.04 0.11 0.07 -0.05 21 1 0.06 0.04 -0.02 -0.09 -0.16 0.01 -0.04 -0.13 0.00 22 1 0.06 0.05 -0.02 -0.02 -0.08 0.00 0.03 -0.04 -0.02 23 6 -0.01 0.08 0.01 -0.06 0.08 -0.02 0.03 -0.01 0.05 24 6 0.09 -0.02 0.02 0.09 -0.03 0.01 0.00 -0.01 0.00 25 6 0.03 -0.04 -0.02 0.03 -0.05 -0.05 -0.01 0.01 0.01 26 6 -0.02 0.02 -0.01 -0.04 -0.04 -0.02 0.01 0.05 0.00 27 6 -0.11 0.07 -0.05 -0.11 0.01 -0.03 0.00 0.05 -0.01 28 1 0.02 0.13 0.06 -0.06 0.12 0.02 0.05 -0.02 0.04 29 1 0.02 -0.03 -0.02 0.00 -0.03 -0.06 0.00 0.00 0.02 30 1 0.03 0.06 0.04 -0.02 -0.03 0.00 0.02 0.07 0.02 31 1 -0.09 0.07 -0.07 -0.16 -0.02 0.02 0.05 0.06 -0.06 32 1 0.12 -0.04 0.05 0.12 -0.03 0.06 -0.01 -0.02 -0.03 33 8 0.02 0.00 0.01 -0.05 0.01 -0.01 0.07 0.00 0.02 34 8 0.10 0.02 0.03 0.09 0.01 0.07 -0.01 -0.01 -0.02 35 8 0.01 0.02 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 36 1 0.04 0.05 -0.01 0.08 0.09 -0.02 0.00 -0.03 0.01 37 8 -0.01 -0.01 -0.01 -0.03 0.00 0.01 0.01 0.00 -0.01 38 1 -0.04 -0.17 -0.02 0.03 0.30 0.04 -0.08 -0.50 -0.06 39 6 0.05 0.05 -0.02 0.06 0.04 -0.01 -0.03 0.01 0.02 40 8 -0.05 -0.03 -0.03 -0.03 -0.05 -0.02 -0.02 0.02 -0.02 41 8 0.03 -0.05 0.03 0.03 -0.02 0.04 0.00 -0.03 -0.02 42 6 -0.10 -0.07 0.02 -0.11 -0.09 0.02 0.06 0.09 0.00 43 6 0.00 0.00 -0.08 -0.02 0.03 -0.05 0.02 -0.06 -0.01 44 6 -0.07 0.00 -0.01 -0.02 0.03 0.00 -0.07 -0.04 -0.02 45 6 -0.06 -0.06 0.00 0.00 -0.07 0.01 -0.08 0.08 -0.04 46 6 0.04 -0.04 -0.03 0.06 -0.07 0.01 -0.05 0.09 -0.02 47 1 -0.14 -0.30 -0.04 -0.17 -0.34 -0.08 0.13 0.24 0.08 48 1 -0.14 0.01 0.01 -0.06 0.04 0.00 -0.07 -0.07 0.02 49 1 -0.12 -0.09 -0.01 -0.07 -0.12 -0.03 -0.05 0.13 0.03 50 1 0.04 -0.02 -0.02 0.02 -0.04 0.01 -0.04 0.04 -0.04 51 1 -0.01 -0.02 -0.07 -0.06 -0.01 -0.05 0.10 -0.03 -0.02 52 8 -0.05 0.03 -0.04 -0.04 0.04 -0.07 0.00 -0.04 0.07 53 8 0.05 0.01 -0.02 0.00 0.00 0.00 0.07 0.01 -0.03 54 8 0.01 -0.02 0.03 0.01 -0.02 0.02 0.00 0.00 0.01 55 1 0.03 0.06 0.13 0.02 0.07 0.07 -0.01 -0.04 0.06 56 8 0.00 0.02 0.04 -0.01 0.02 0.02 0.02 -0.01 -0.01 57 1 -0.01 0.04 0.11 0.00 0.00 0.05 0.00 0.03 0.03 58 6 -0.14 0.01 0.12 -0.15 0.01 0.13 0.10 0.01 -0.08 59 8 0.07 0.00 -0.01 0.08 0.00 -0.01 -0.05 -0.01 0.00 60 8 0.05 0.04 -0.05 0.05 0.04 -0.06 -0.03 -0.03 0.05 61 6 0.01 0.04 0.00 0.01 0.06 0.00 -0.01 -0.05 0.00 62 1 -0.05 0.00 0.00 -0.05 0.00 -0.01 0.03 -0.01 0.01 63 1 -0.03 0.03 0.00 -0.03 0.05 -0.01 0.01 -0.05 0.01 64 1 0.01 0.13 0.00 0.01 0.15 -0.01 -0.01 -0.12 0.01 65 6 0.00 0.01 0.03 0.01 -0.01 0.00 0.00 0.03 0.04 66 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 67 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 68 6 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 69 6 0.02 -0.02 0.04 0.00 -0.01 0.02 0.03 0.00 0.04 70 1 0.04 0.03 0.00 0.02 -0.01 0.00 0.05 0.07 0.00 71 1 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.03 72 1 0.00 -0.06 -0.02 0.01 -0.03 -0.01 -0.02 -0.04 -0.01 73 1 -0.02 -0.03 0.04 0.00 -0.02 0.02 -0.02 0.00 0.03 74 1 0.01 0.00 -0.02 0.00 0.01 0.00 0.02 -0.01 -0.03 75 8 -0.01 0.02 0.01 0.01 0.00 -0.01 -0.02 0.03 0.02 76 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 77 1 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.02 -0.03 78 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 79 1 0.01 0.02 0.03 0.02 0.01 0.02 -0.02 0.00 -0.01 80 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 81 1 0.01 0.12 0.09 0.02 0.16 0.12 -0.03 -0.19 -0.14 82 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 83 8 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 84 8 0.01 0.01 -0.01 0.00 0.01 0.00 0.01 0.00 -0.01 85 1 0.04 -0.14 -0.08 0.05 -0.14 -0.07 -0.02 0.00 0.00 86 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 87 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 88 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 89 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 88 89 90 A A A Frequencies -- 639.4964 654.9003 655.1127 Red. masses -- 3.0991 3.1289 4.6343 Frc consts -- 0.7467 0.7907 1.1718 IR Inten -- 19.2430 30.2219 5.3714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.01 0.01 0.00 -0.02 0.00 0.00 0.01 2 6 0.01 0.07 0.03 0.00 -0.05 0.03 0.00 0.02 -0.01 3 6 0.03 0.03 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 4 6 0.00 -0.02 -0.01 -0.02 0.01 -0.01 0.01 -0.01 0.00 5 6 0.02 0.00 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 6 1 0.03 0.06 -0.06 -0.03 -0.06 0.01 0.01 0.02 0.00 7 1 0.00 -0.03 0.00 -0.01 0.01 -0.05 0.00 0.00 0.02 8 1 0.08 0.03 0.01 -0.01 0.04 0.00 0.00 -0.02 0.00 9 1 0.00 0.11 0.03 0.01 -0.08 0.04 0.00 0.03 -0.01 10 8 -0.05 0.03 0.01 0.06 -0.01 0.01 -0.02 0.01 -0.01 11 8 0.05 -0.02 -0.02 -0.05 0.06 0.03 0.01 -0.01 0.00 12 8 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 13 1 0.04 -0.07 0.03 -0.03 0.07 -0.05 0.01 -0.02 0.00 14 8 0.00 -0.02 0.02 0.01 0.01 -0.02 0.00 0.00 0.01 15 1 0.00 -0.02 0.04 0.02 0.03 -0.05 -0.01 -0.01 0.02 16 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 17 8 0.01 -0.02 0.00 -0.02 0.03 0.02 0.01 -0.01 -0.01 18 8 0.02 0.00 -0.02 0.01 -0.04 0.00 -0.01 0.02 0.00 19 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 1 -0.03 -0.03 0.02 0.03 0.02 -0.01 -0.01 -0.01 0.01 21 1 0.00 0.02 0.00 -0.02 -0.05 0.00 0.01 0.03 0.00 22 1 -0.02 0.00 0.01 0.01 -0.02 -0.01 0.00 0.01 0.00 23 6 -0.05 0.05 0.00 0.04 -0.13 -0.14 -0.01 0.01 0.00 24 6 0.06 -0.03 0.02 -0.01 0.04 0.04 -0.01 0.00 -0.01 25 6 0.03 -0.05 -0.05 0.02 0.03 0.07 -0.01 0.01 0.00 26 6 -0.03 -0.05 -0.02 0.01 -0.04 0.04 0.00 0.00 0.00 27 6 -0.07 -0.01 -0.01 0.03 -0.06 -0.10 0.00 0.00 0.02 28 1 -0.05 0.08 0.02 0.07 -0.18 -0.17 -0.02 0.02 0.01 29 1 -0.01 -0.02 -0.06 0.04 0.07 0.06 0.00 0.00 0.00 30 1 -0.01 -0.04 -0.01 0.02 -0.02 0.08 -0.01 -0.01 -0.02 31 1 -0.11 -0.04 0.02 0.03 -0.03 -0.09 0.00 0.01 0.03 32 1 0.08 -0.04 0.05 -0.01 0.06 0.04 -0.01 0.00 -0.01 33 8 -0.03 0.02 0.00 -0.02 0.01 -0.01 -0.01 -0.01 -0.01 34 8 0.06 0.00 0.05 0.01 0.01 0.01 -0.01 0.00 0.01 35 8 0.02 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 36 1 0.10 0.09 -0.01 -0.06 -0.07 0.01 0.00 0.00 0.00 37 8 -0.02 -0.01 0.00 -0.04 0.01 0.04 0.00 0.02 0.00 38 1 0.11 0.69 0.08 0.11 0.76 0.08 -0.10 -0.54 -0.05 39 6 0.03 0.03 0.01 0.03 -0.10 -0.11 0.00 0.01 0.01 40 8 -0.02 -0.03 -0.02 0.09 0.01 0.10 0.00 0.00 0.00 41 8 0.03 -0.02 0.02 -0.11 0.11 -0.02 0.01 0.00 0.00 42 6 0.03 0.07 0.01 0.00 -0.01 0.00 0.00 -0.02 0.01 43 6 0.01 -0.06 -0.05 0.00 0.00 0.00 0.00 0.03 0.01 44 6 -0.11 -0.03 -0.03 0.00 0.01 0.00 0.02 0.04 0.01 45 6 -0.11 0.09 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 46 6 -0.02 0.08 -0.01 0.01 0.00 0.00 0.02 -0.02 0.02 47 1 0.09 0.14 0.07 0.00 -0.02 0.00 -0.03 -0.06 -0.03 48 1 -0.13 -0.06 0.03 -0.01 0.01 0.00 0.02 0.05 -0.01 49 1 -0.12 0.12 0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 50 1 -0.08 0.02 -0.02 0.00 -0.01 0.00 0.01 -0.03 0.01 51 1 0.09 -0.05 -0.06 0.00 0.01 0.00 -0.02 0.04 0.01 52 8 -0.03 -0.03 0.05 0.00 0.00 0.00 0.04 0.00 -0.03 53 8 0.10 0.01 -0.05 -0.01 -0.02 0.00 -0.06 -0.13 0.01 54 8 0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 55 1 0.01 -0.02 0.14 0.00 0.01 0.01 0.00 0.05 0.00 56 8 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 57 1 0.01 0.02 0.06 -0.01 0.02 0.00 0.01 -0.02 -0.02 58 6 0.05 0.02 -0.03 -0.01 0.00 0.00 -0.02 0.00 0.02 59 8 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 60 8 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 61 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 62 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 63 1 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 0.01 0.00 64 1 -0.01 -0.08 0.01 0.00 0.00 0.00 0.00 0.02 0.00 65 6 0.02 0.05 0.06 0.03 0.03 0.02 0.16 0.17 0.09 66 6 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.03 -0.04 67 6 -0.01 0.00 -0.03 -0.01 -0.01 -0.02 -0.05 -0.04 -0.10 68 6 -0.01 -0.01 0.00 -0.01 0.02 0.00 -0.09 0.11 -0.02 69 6 0.05 0.00 0.07 0.01 0.03 0.02 0.04 0.20 0.13 70 1 0.10 0.10 0.00 0.04 0.03 0.01 0.20 0.16 0.07 71 1 0.00 -0.03 -0.05 0.00 -0.03 -0.04 -0.01 -0.16 -0.22 72 1 -0.03 -0.07 -0.03 -0.01 0.00 -0.02 -0.09 0.03 -0.11 73 1 -0.03 0.00 0.06 0.00 0.04 0.02 -0.01 0.25 0.11 74 1 0.03 -0.01 -0.05 0.01 -0.01 -0.01 0.03 -0.04 -0.07 75 8 -0.03 0.05 0.03 0.00 0.02 0.01 -0.03 0.11 0.07 76 8 0.00 -0.03 -0.04 0.00 -0.01 -0.01 -0.01 -0.06 -0.08 77 1 -0.02 -0.03 -0.04 0.00 -0.01 -0.01 0.02 -0.05 -0.06 78 8 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.10 -0.03 79 1 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.01 80 8 -0.02 0.00 0.02 -0.01 -0.01 0.01 -0.04 -0.08 0.03 81 1 -0.04 -0.18 -0.12 -0.02 0.00 0.04 -0.11 0.04 0.26 82 6 -0.03 0.01 -0.01 0.03 0.01 -0.01 0.20 0.03 -0.04 83 8 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.05 -0.03 0.02 84 8 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.06 -0.01 -0.04 85 1 0.03 -0.09 -0.05 -0.01 0.28 0.09 0.01 -0.02 -0.01 86 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 87 1 0.00 -0.04 0.00 0.00 -0.01 0.00 0.02 -0.06 -0.02 88 1 0.00 -0.03 0.00 0.00 -0.03 0.00 0.01 -0.16 0.01 89 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.03 -0.04 -0.02 91 92 93 A A A Frequencies -- 663.0213 669.9060 670.8143 Red. masses -- 2.1550 1.1808 4.2363 Frc consts -- 0.5582 0.3122 1.1232 IR Inten -- 124.8378 78.3432 80.0084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.06 0.04 0.01 2 6 -0.04 -0.04 0.03 0.00 0.00 0.00 -0.05 -0.06 0.17 3 6 -0.04 -0.05 0.03 0.00 0.00 0.00 -0.09 -0.07 0.10 4 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.13 -0.07 -0.09 5 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.06 -0.10 -0.15 6 1 -0.04 -0.09 0.08 0.00 0.00 0.00 -0.12 -0.06 0.17 7 1 0.03 0.00 -0.04 0.00 0.00 0.00 0.15 -0.09 -0.16 8 1 -0.03 -0.04 -0.03 0.00 0.00 0.00 -0.01 -0.36 -0.13 9 1 -0.04 -0.08 0.04 0.00 0.00 0.00 -0.05 -0.17 0.19 10 8 0.03 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.04 0.04 11 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.06 -0.02 0.02 12 8 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.07 0.04 13 1 -0.03 0.09 0.04 0.00 0.00 0.00 -0.11 0.21 0.09 14 8 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.05 -0.06 15 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.09 16 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.15 -0.04 17 8 -0.02 0.01 0.02 0.00 0.00 0.00 -0.01 -0.03 0.04 18 8 0.03 -0.01 -0.02 0.00 0.00 0.00 0.12 0.11 -0.09 19 6 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.10 -0.10 0.05 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.12 -0.10 0.05 21 1 -0.03 -0.04 0.01 0.00 0.00 0.00 -0.08 -0.03 0.05 22 1 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.10 -0.08 0.05 23 6 0.03 0.04 0.08 0.00 0.00 0.00 0.01 0.00 -0.07 24 6 -0.04 -0.01 -0.02 -0.01 -0.01 0.00 0.02 -0.01 0.01 25 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 26 6 0.04 0.08 -0.03 0.00 0.00 0.00 -0.01 0.09 0.00 27 6 0.03 0.05 0.03 0.00 0.00 0.00 0.00 0.07 -0.06 28 1 0.05 0.03 0.08 0.00 0.00 0.00 0.09 -0.08 -0.12 29 1 -0.02 -0.03 0.01 0.00 0.00 0.00 0.02 0.00 0.02 30 1 0.05 0.11 0.01 0.00 0.00 0.00 0.00 0.14 0.06 31 1 0.05 0.03 0.00 0.00 0.00 0.00 -0.06 0.02 -0.03 32 1 -0.05 -0.02 -0.04 -0.01 -0.01 0.00 0.03 -0.02 0.01 33 8 0.04 0.00 0.03 0.00 0.00 0.00 0.00 -0.02 -0.02 34 8 -0.04 0.00 -0.05 0.00 -0.01 0.01 0.04 -0.01 0.04 35 8 -0.03 -0.02 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 36 1 -0.06 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.03 0.01 37 8 0.04 -0.07 -0.05 0.00 0.00 0.00 -0.01 0.01 0.01 38 1 0.21 0.86 0.06 0.00 0.00 0.00 -0.09 -0.44 -0.03 39 6 -0.04 0.04 0.06 0.00 0.00 0.00 -0.01 -0.04 0.01 40 8 -0.05 0.02 -0.05 0.00 0.00 0.00 0.03 -0.01 0.01 41 8 0.04 -0.06 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 42 6 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 43 6 0.01 0.02 0.03 -0.02 -0.02 -0.02 -0.01 -0.01 -0.02 44 6 0.03 0.00 0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 45 6 0.03 -0.02 0.01 0.00 0.05 0.00 -0.02 0.02 -0.01 46 6 -0.01 -0.01 -0.01 -0.01 0.03 0.00 0.02 0.01 0.00 47 1 -0.01 0.00 -0.01 0.02 0.03 0.01 0.02 -0.03 0.00 48 1 0.04 0.02 -0.01 0.04 -0.05 0.03 -0.02 -0.01 0.01 49 1 0.05 -0.02 0.00 0.02 0.08 0.02 -0.04 0.02 0.00 50 1 0.04 0.01 -0.01 -0.03 0.02 0.00 -0.01 0.00 0.00 51 1 -0.01 0.03 0.03 -0.01 -0.01 -0.02 0.00 -0.02 -0.02 52 8 0.03 0.00 -0.01 -0.01 -0.03 0.01 -0.02 0.00 0.00 53 8 -0.04 -0.03 0.02 0.01 0.03 -0.01 0.02 0.01 -0.01 54 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 55 1 0.00 0.01 -0.05 0.00 -0.01 0.00 0.00 0.00 0.04 56 8 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 57 1 0.00 0.00 -0.01 0.01 -0.02 -0.03 0.00 0.01 0.00 58 6 0.00 -0.01 -0.01 0.03 -0.02 -0.01 -0.01 0.00 0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 61 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 63 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 65 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 66 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 67 6 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 68 6 -0.01 0.02 0.00 0.01 -0.01 0.01 0.01 -0.01 0.00 69 6 -0.01 0.03 0.00 0.01 -0.01 0.00 0.01 -0.02 0.01 70 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.02 0.01 0.00 71 1 0.00 -0.02 -0.02 -0.02 0.00 0.05 0.00 0.01 0.01 72 1 -0.01 0.03 -0.01 0.01 -0.02 0.01 0.00 -0.03 0.00 73 1 0.01 0.04 0.00 0.00 0.02 -0.01 -0.01 -0.02 0.01 74 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 75 8 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.01 0.00 0.00 0.03 0.01 0.01 -0.01 0.00 0.00 78 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.01 -0.01 0.00 0.08 0.01 0.07 0.00 0.01 0.00 80 8 0.00 -0.01 0.00 0.00 -0.04 -0.04 0.00 0.00 0.00 81 1 -0.01 0.05 0.07 0.05 0.75 0.62 0.00 -0.02 -0.03 82 6 0.04 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 83 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.03 -0.10 -0.01 0.00 0.00 0.00 -0.02 0.04 0.05 86 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 89 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 708.8991 716.3389 733.5696 Red. masses -- 5.9523 5.0119 5.0363 Frc consts -- 1.7624 1.5153 1.5968 IR Inten -- 3.5739 4.8453 13.7484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.02 0.01 -0.01 0.00 0.03 -0.01 0.02 2 6 -0.10 -0.02 0.15 0.01 0.00 -0.03 -0.01 0.01 -0.12 3 6 -0.06 -0.14 0.09 0.01 0.02 -0.02 0.02 0.04 -0.05 4 6 -0.08 0.05 0.00 0.01 0.00 0.01 0.04 0.00 0.04 5 6 -0.03 0.06 -0.04 0.00 -0.01 0.01 -0.01 -0.01 0.06 6 1 -0.02 -0.27 0.14 0.00 0.03 -0.01 0.01 0.03 0.01 7 1 -0.10 0.18 -0.02 0.01 -0.02 0.01 0.04 -0.05 0.06 8 1 0.18 0.29 0.00 -0.04 -0.04 0.00 -0.17 -0.12 0.01 9 1 -0.08 -0.05 0.17 0.01 0.01 -0.04 0.01 0.08 -0.14 10 8 -0.11 0.12 -0.03 0.02 -0.02 0.00 0.02 -0.02 -0.01 11 8 0.10 -0.10 0.05 -0.02 0.01 0.00 -0.03 -0.02 0.01 12 8 0.06 -0.07 -0.05 -0.01 0.01 0.01 -0.01 0.00 0.01 13 1 0.00 0.06 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 14 8 0.02 0.05 -0.08 0.00 -0.01 0.01 -0.01 -0.02 0.03 15 1 0.08 0.12 -0.15 -0.01 -0.02 0.02 -0.02 -0.04 0.04 16 6 0.09 -0.14 0.16 -0.01 0.02 -0.03 -0.04 0.02 -0.07 17 8 0.06 -0.04 -0.10 -0.01 0.01 0.01 -0.01 0.02 0.03 18 8 -0.15 -0.12 0.06 0.02 0.01 -0.01 0.04 0.03 0.00 19 6 0.11 0.12 -0.06 -0.01 -0.02 0.01 -0.02 -0.03 0.01 20 1 0.04 0.06 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 21 1 0.13 0.16 -0.06 -0.02 -0.02 0.01 -0.03 -0.05 0.02 22 1 0.08 0.14 -0.04 -0.01 -0.02 0.00 -0.01 -0.04 0.01 23 6 0.00 0.03 -0.08 0.00 0.00 0.01 -0.02 -0.01 0.00 24 6 -0.01 -0.03 0.00 -0.02 0.01 -0.01 -0.07 0.01 -0.04 25 6 -0.03 0.03 0.02 0.00 0.00 0.00 -0.05 0.06 0.02 26 6 0.01 0.21 -0.04 0.00 -0.01 0.00 0.02 0.09 -0.01 27 6 0.03 0.10 -0.02 0.01 -0.01 0.01 0.04 -0.01 0.09 28 1 0.07 -0.04 -0.12 -0.02 0.01 0.02 -0.09 0.05 0.04 29 1 -0.01 0.01 0.04 0.00 0.00 0.00 -0.03 0.02 0.03 30 1 -0.02 0.27 0.04 0.00 -0.02 -0.01 -0.04 0.06 -0.04 31 1 -0.07 0.00 0.06 0.02 0.00 0.01 0.04 0.03 0.10 32 1 0.01 -0.06 -0.01 -0.02 0.01 -0.02 -0.10 0.01 -0.09 33 8 -0.01 -0.03 -0.03 0.00 0.00 0.00 -0.01 -0.03 -0.03 34 8 0.03 -0.02 0.06 -0.02 -0.01 0.00 -0.06 -0.03 0.04 35 8 -0.03 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.03 0.01 36 1 -0.08 -0.05 0.01 -0.01 0.00 0.00 -0.10 -0.06 0.01 37 8 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.03 38 1 -0.01 -0.12 0.04 0.01 0.04 0.00 0.05 0.13 0.02 39 6 0.00 -0.03 0.01 0.00 0.01 0.00 0.04 0.00 -0.04 40 8 0.03 -0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 41 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 42 6 0.02 -0.04 -0.01 0.00 -0.02 0.00 0.02 -0.17 -0.02 43 6 -0.03 -0.01 -0.04 -0.02 0.00 -0.05 -0.07 0.00 -0.08 44 6 -0.01 0.05 0.00 0.02 0.02 0.01 0.05 0.24 0.03 45 6 -0.01 0.06 0.00 0.02 0.03 0.01 0.02 0.19 0.00 46 6 0.05 -0.01 0.01 0.01 0.00 0.01 0.08 -0.06 0.04 47 1 0.04 -0.10 0.00 0.02 0.01 0.02 0.07 -0.22 0.01 48 1 0.04 0.02 0.01 0.06 -0.01 0.03 0.25 0.17 0.00 49 1 -0.07 0.04 0.00 0.03 0.02 0.00 -0.19 0.12 0.00 50 1 0.00 -0.03 0.01 0.01 -0.01 0.01 0.04 -0.11 0.03 51 1 -0.01 -0.03 -0.04 -0.01 0.00 -0.05 -0.06 -0.11 -0.07 52 8 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.11 -0.08 0.00 53 8 0.03 0.02 -0.03 0.02 0.05 -0.03 0.05 0.04 -0.06 54 8 0.00 -0.02 0.02 -0.01 -0.01 0.02 -0.01 -0.05 0.03 55 1 0.00 0.00 0.05 -0.03 -0.09 0.00 0.01 0.06 0.05 56 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.01 57 1 0.00 -0.01 -0.04 0.01 -0.02 -0.04 0.01 -0.05 -0.15 58 6 -0.02 -0.01 0.01 0.02 -0.02 -0.02 0.01 -0.09 -0.04 59 8 0.01 0.00 0.01 0.00 0.00 0.01 0.05 0.00 0.08 60 8 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.04 0.07 -0.04 61 6 0.00 0.01 0.00 0.00 0.01 0.00 0.02 0.06 0.00 62 1 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.06 -0.07 -0.05 63 1 0.00 0.03 -0.01 0.01 0.02 -0.01 0.02 0.15 -0.03 64 1 0.00 0.03 -0.01 0.00 0.01 -0.01 0.02 0.12 -0.04 65 6 0.01 -0.02 0.04 0.01 -0.15 0.23 0.05 0.05 0.01 66 6 0.00 0.02 -0.02 0.01 0.09 -0.07 0.00 0.02 -0.03 67 6 0.01 0.00 0.00 0.10 0.01 0.00 -0.02 0.00 -0.01 68 6 0.01 -0.03 0.01 0.03 -0.04 0.01 0.03 -0.07 0.02 69 6 0.01 -0.02 0.02 -0.14 -0.06 0.06 0.09 -0.04 0.03 70 1 0.04 -0.02 0.03 -0.08 -0.39 0.30 0.15 0.14 -0.07 71 1 0.00 0.00 0.01 0.08 0.03 0.05 -0.04 0.00 0.01 72 1 0.00 -0.05 0.01 0.03 0.02 0.08 0.00 -0.16 -0.02 73 1 -0.05 -0.04 0.02 -0.33 -0.16 0.07 0.03 -0.03 0.01 74 1 0.01 0.01 -0.03 0.00 0.06 -0.12 0.03 0.02 -0.05 75 8 -0.01 0.01 0.00 -0.04 0.06 -0.03 -0.01 0.00 0.03 76 8 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.01 -0.01 -0.01 77 1 -0.02 0.00 0.01 -0.12 0.01 0.08 -0.02 0.00 0.00 78 8 0.00 0.00 0.01 -0.02 -0.04 0.01 0.00 0.01 0.02 79 1 -0.02 0.02 0.01 -0.07 0.07 0.04 -0.02 0.02 0.00 80 8 0.00 0.01 0.01 0.02 0.05 0.00 -0.02 0.00 0.02 81 1 0.01 -0.05 -0.07 0.05 0.05 -0.05 0.00 -0.20 -0.22 82 6 0.01 -0.01 0.00 0.25 -0.12 -0.01 -0.09 0.03 0.00 83 8 0.00 -0.01 -0.03 -0.08 -0.04 -0.22 0.02 0.01 0.04 84 8 0.00 0.02 0.00 -0.05 0.16 0.05 0.02 -0.03 -0.02 85 1 -0.01 0.01 0.04 0.00 0.00 0.00 0.01 0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.02 0.01 87 1 0.00 0.02 0.01 0.02 0.24 0.05 0.00 -0.06 -0.01 88 1 0.00 0.02 0.01 0.03 0.15 0.07 -0.01 -0.04 -0.01 89 1 0.00 -0.03 0.02 0.04 -0.25 0.17 -0.01 0.04 -0.03 97 98 99 A A A Frequencies -- 754.2651 756.4549 764.2147 Red. masses -- 5.3829 5.5641 4.7630 Frc consts -- 1.8043 1.8759 1.6389 IR Inten -- 31.5722 48.3071 48.2265 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.03 0.03 0.00 0.02 0.00 0.00 0.00 2 6 -0.03 0.02 -0.13 -0.02 0.01 -0.07 0.00 0.00 0.00 3 6 0.02 0.03 -0.05 0.01 0.01 -0.03 0.00 0.00 0.00 4 6 0.04 0.01 0.05 0.02 0.01 0.03 0.00 0.00 0.00 5 6 -0.01 -0.01 0.07 -0.01 0.00 0.04 0.00 0.00 0.00 6 1 0.01 -0.01 0.04 0.00 -0.01 0.02 0.00 0.00 0.00 7 1 0.04 -0.04 0.08 0.02 -0.02 0.04 0.00 0.00 0.00 8 1 -0.26 -0.16 0.00 -0.14 -0.08 0.00 -0.01 -0.01 0.00 9 1 0.00 0.12 -0.16 0.00 0.06 -0.08 0.00 0.01 -0.01 10 8 -0.01 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 -0.08 0.02 0.00 -0.04 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 0.02 -0.04 0.02 0.01 -0.02 0.01 0.00 0.00 0.00 14 8 -0.01 -0.03 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 15 1 -0.01 -0.03 0.04 -0.01 -0.02 0.02 0.00 0.00 0.00 16 6 -0.06 0.00 -0.08 -0.03 0.00 -0.04 0.00 0.00 0.00 17 8 0.00 0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 18 8 0.03 0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 19 6 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.04 0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 22 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 6 -0.07 -0.01 -0.01 -0.04 -0.01 -0.01 0.00 0.00 0.00 24 6 0.04 -0.01 0.00 0.03 -0.01 0.01 0.00 0.00 0.00 25 6 -0.07 0.09 0.04 -0.04 0.05 0.02 0.00 0.00 0.00 26 6 -0.01 0.24 -0.06 -0.01 0.13 -0.03 0.00 0.01 0.00 27 6 -0.01 0.03 0.11 -0.01 0.02 0.06 0.00 0.00 0.00 28 1 -0.16 0.09 0.05 -0.08 0.05 0.03 -0.01 0.00 0.00 29 1 -0.09 0.08 0.05 -0.05 0.05 0.02 0.00 0.00 0.00 30 1 -0.10 0.25 -0.05 -0.05 0.14 -0.03 0.00 0.01 0.00 31 1 -0.07 0.02 0.17 -0.04 0.01 0.09 -0.01 0.00 0.01 32 1 0.08 -0.07 -0.03 0.06 -0.04 -0.01 0.01 -0.01 0.00 33 8 0.02 -0.06 -0.06 0.01 -0.03 -0.03 0.00 0.00 0.00 34 8 0.07 -0.02 0.06 0.05 -0.01 0.03 0.01 0.00 0.00 35 8 -0.04 -0.04 0.02 -0.02 -0.02 0.01 0.00 0.00 0.00 36 1 -0.13 -0.14 0.04 -0.07 -0.08 0.03 0.00 0.00 0.00 37 8 0.05 -0.06 -0.05 0.03 -0.03 -0.03 0.00 0.00 0.00 38 1 0.03 0.06 0.08 0.01 0.03 0.05 0.00 0.00 0.00 39 6 0.08 -0.03 -0.12 0.04 -0.02 -0.07 0.00 0.00 -0.01 40 8 0.04 -0.05 0.06 0.02 -0.03 0.03 0.00 0.00 0.00 41 8 -0.05 0.04 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 42 6 0.05 0.07 -0.01 0.02 0.06 -0.01 0.00 0.01 -0.01 43 6 0.01 -0.02 -0.01 0.00 -0.01 0.05 0.00 0.00 0.02 44 6 -0.06 -0.10 -0.02 -0.03 -0.10 -0.02 0.00 -0.01 0.00 45 6 -0.03 -0.05 -0.01 -0.01 -0.07 0.00 0.00 -0.01 0.00 46 6 0.03 0.03 0.01 0.01 0.03 0.00 0.00 0.00 0.00 47 1 0.05 -0.01 -0.02 0.01 0.02 -0.02 0.00 0.01 -0.01 48 1 -0.13 -0.10 0.02 -0.10 -0.07 -0.01 -0.01 0.00 -0.01 49 1 0.03 -0.03 -0.01 0.06 -0.05 0.00 0.00 -0.01 0.00 50 1 -0.02 0.04 0.02 -0.02 0.06 0.01 -0.01 0.01 0.00 51 1 0.02 0.04 -0.02 -0.01 0.01 0.05 -0.01 -0.02 0.03 52 8 0.02 0.04 0.00 0.02 0.03 -0.01 -0.01 0.00 0.00 53 8 0.00 -0.04 0.01 -0.02 0.05 0.02 0.00 0.04 0.01 54 8 0.00 0.01 0.00 0.01 0.02 -0.03 0.00 0.00 -0.01 55 1 -0.01 -0.03 0.04 0.01 0.02 0.00 0.01 0.01 -0.01 56 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 57 1 -0.01 0.02 0.05 -0.01 0.02 0.04 0.00 0.01 0.01 58 6 -0.05 0.07 0.06 -0.04 0.06 0.05 0.00 0.01 0.01 59 8 -0.02 0.00 -0.06 -0.02 0.00 -0.05 0.00 0.00 0.00 60 8 0.04 -0.04 0.02 0.03 -0.03 0.02 0.00 0.00 0.00 61 6 -0.01 -0.03 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 62 1 0.03 0.05 0.04 0.03 0.04 0.03 0.00 0.00 0.00 63 1 -0.01 -0.10 0.02 -0.01 -0.08 0.02 0.00 -0.01 0.00 64 1 -0.01 -0.06 0.03 -0.01 -0.05 0.02 0.00 -0.01 0.00 65 6 -0.01 -0.07 0.04 -0.03 0.10 -0.10 0.01 0.10 0.06 66 6 -0.03 -0.10 0.08 0.06 0.19 -0.13 -0.04 -0.22 0.13 67 6 -0.07 -0.02 0.01 0.15 0.03 -0.02 -0.16 -0.02 0.11 68 6 -0.05 0.13 -0.03 0.08 -0.17 0.05 0.05 -0.14 -0.03 69 6 -0.03 0.06 0.07 0.01 -0.07 -0.14 -0.02 -0.12 -0.11 70 1 0.01 -0.05 0.03 -0.11 0.02 -0.04 -0.11 0.06 0.15 71 1 -0.04 -0.04 -0.06 0.11 0.07 0.08 -0.18 0.12 0.19 72 1 0.00 0.15 -0.09 0.00 -0.16 0.18 0.06 -0.17 -0.09 73 1 -0.01 0.08 0.07 0.04 -0.10 -0.12 -0.15 -0.32 -0.06 74 1 -0.09 -0.10 0.13 0.16 0.20 -0.20 -0.14 -0.30 0.11 75 8 0.07 0.01 -0.05 -0.13 -0.03 0.08 -0.01 0.12 0.04 76 8 0.01 0.02 0.00 -0.03 -0.02 0.01 0.06 -0.03 -0.10 77 1 0.08 -0.03 -0.11 -0.14 0.07 0.23 0.20 -0.15 -0.36 78 8 0.01 0.01 -0.03 -0.02 -0.05 0.04 0.01 0.23 0.01 79 1 0.08 -0.11 -0.05 -0.14 0.20 0.09 0.20 -0.09 -0.03 80 8 0.05 0.01 -0.04 -0.09 -0.02 0.06 0.01 0.02 -0.02 81 1 -0.01 0.04 0.11 0.01 0.13 0.02 0.07 0.03 -0.12 82 6 -0.10 -0.05 0.02 0.20 0.07 -0.03 0.20 0.04 -0.04 83 8 0.02 -0.01 -0.07 -0.03 0.02 0.11 -0.04 0.00 0.02 84 8 0.03 0.04 0.04 -0.06 -0.06 -0.06 -0.05 -0.01 -0.04 85 1 0.12 0.08 -0.10 0.07 0.04 -0.06 0.01 0.01 -0.01 86 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 -0.05 0.01 87 1 -0.01 0.06 0.02 0.01 -0.08 -0.04 0.02 -0.03 -0.01 88 1 0.00 0.10 0.01 0.00 -0.16 -0.02 0.01 -0.11 0.01 89 1 -0.01 -0.07 0.06 0.02 0.12 -0.09 0.02 0.00 -0.02 100 101 102 A A A Frequencies -- 773.0328 784.8732 805.6704 Red. masses -- 5.4282 4.3871 3.8555 Frc consts -- 1.9112 1.5923 1.4745 IR Inten -- 15.8545 40.6105 8.8897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.21 -0.08 0.00 0.00 0.00 0.04 0.07 -0.01 2 6 0.06 -0.07 -0.09 0.00 0.00 0.01 0.04 0.03 0.14 3 6 0.02 0.03 -0.01 0.00 0.00 0.00 0.06 0.05 0.04 4 6 0.00 0.02 0.01 -0.01 0.00 0.00 -0.06 -0.03 -0.07 5 6 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 -0.01 -0.12 6 1 0.00 0.05 0.01 0.00 0.01 -0.01 0.05 0.16 -0.12 7 1 -0.03 0.06 0.06 0.00 0.00 -0.01 -0.08 0.03 -0.04 8 1 0.57 0.40 0.16 0.02 0.01 0.00 0.31 0.16 -0.04 9 1 0.05 -0.09 -0.09 0.01 -0.01 0.01 -0.09 -0.08 0.17 10 8 0.12 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.06 11 8 -0.05 0.01 -0.02 -0.01 0.03 0.00 0.00 0.00 -0.11 12 8 -0.02 0.03 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 13 1 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.04 -0.09 -0.01 14 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 15 1 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 6 0.26 0.11 0.30 0.00 0.00 0.00 -0.05 -0.03 -0.03 17 8 -0.04 0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 0.00 18 8 -0.04 0.09 -0.12 0.00 0.00 0.00 -0.01 -0.04 0.03 19 6 -0.06 -0.07 0.02 0.00 0.00 0.00 0.02 0.03 -0.01 20 1 -0.08 -0.09 0.04 0.00 0.00 0.00 0.02 0.02 0.00 21 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.02 0.02 -0.01 22 1 -0.08 -0.05 0.03 0.00 0.00 0.00 0.03 0.03 -0.01 23 6 -0.03 -0.03 0.04 -0.01 0.04 -0.09 -0.08 -0.07 0.16 24 6 0.01 0.01 -0.01 0.13 0.26 -0.05 0.07 0.04 -0.03 25 6 -0.02 0.03 0.02 -0.04 0.13 0.11 0.01 0.02 0.04 26 6 0.01 0.06 -0.01 -0.01 -0.09 -0.01 0.00 0.05 -0.01 27 6 -0.03 0.00 0.04 -0.01 -0.03 -0.03 -0.11 0.00 0.03 28 1 -0.09 0.04 0.10 -0.04 -0.02 -0.16 -0.17 0.11 0.29 29 1 -0.02 0.02 0.03 -0.15 0.11 0.12 0.01 -0.02 0.05 30 1 -0.01 0.06 -0.02 0.01 -0.13 -0.06 0.03 0.06 -0.01 31 1 -0.01 0.04 0.02 -0.04 0.01 0.01 -0.04 0.02 -0.04 32 1 0.00 0.00 -0.03 0.08 0.34 -0.03 0.07 0.05 -0.03 33 8 0.03 -0.02 -0.01 0.01 -0.14 -0.11 0.06 -0.01 0.03 34 8 0.00 -0.01 0.00 0.03 -0.04 -0.01 0.02 0.00 -0.08 35 8 -0.01 -0.02 0.01 -0.04 -0.12 0.05 -0.02 -0.03 0.01 36 1 -0.05 -0.06 0.02 -0.28 -0.30 0.07 -0.08 -0.08 0.02 37 8 0.02 -0.02 -0.02 0.03 0.00 -0.01 0.02 -0.02 -0.03 38 1 0.03 0.02 -0.01 0.03 0.10 0.05 0.01 -0.04 0.01 39 6 0.04 0.00 -0.06 -0.03 0.05 0.12 0.07 0.00 -0.13 40 8 0.01 -0.01 0.03 -0.03 0.03 -0.07 0.01 -0.03 0.07 41 8 -0.03 0.01 0.00 0.08 -0.02 0.04 -0.06 0.01 -0.01 42 6 0.01 0.00 0.00 -0.03 0.05 0.03 -0.11 0.02 0.06 43 6 0.00 0.00 0.00 -0.04 0.00 -0.05 -0.01 0.02 -0.03 44 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.01 0.03 0.00 45 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.02 -0.03 0.01 46 6 0.01 0.00 0.01 0.03 -0.01 0.16 -0.03 -0.01 0.08 47 1 0.01 0.00 0.00 -0.09 0.18 0.00 -0.15 0.19 0.03 48 1 -0.01 -0.01 0.00 -0.05 -0.02 0.02 -0.01 0.04 0.00 49 1 0.00 0.00 0.00 0.01 -0.07 -0.07 0.01 -0.05 -0.04 50 1 0.01 0.01 0.01 0.06 0.01 0.16 0.08 0.02 0.07 51 1 0.00 0.00 0.00 -0.06 0.01 -0.05 -0.03 0.02 -0.03 52 8 0.00 0.00 0.00 -0.02 0.03 -0.04 0.00 0.00 -0.02 53 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 54 8 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.02 55 1 0.00 0.00 0.00 0.00 0.01 0.05 0.00 0.01 0.01 56 8 0.00 0.00 0.00 0.01 -0.02 -0.05 0.00 -0.01 -0.03 57 1 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.03 58 6 0.00 0.01 0.01 0.03 0.01 -0.02 0.08 -0.05 -0.08 59 8 0.00 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.04 60 8 0.00 0.00 0.00 0.00 -0.01 0.02 -0.04 0.02 0.00 61 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 62 1 0.00 0.01 0.00 0.01 0.01 0.01 -0.02 -0.05 -0.02 63 1 0.00 -0.01 0.00 0.00 -0.03 0.01 0.01 0.05 -0.01 64 1 0.00 -0.01 0.00 -0.01 -0.04 0.01 0.00 0.01 -0.02 65 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.00 0.00 66 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 67 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 68 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 69 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 70 1 0.00 0.00 0.00 0.03 0.02 -0.01 0.01 0.01 -0.01 71 1 0.00 0.00 0.00 -0.02 0.00 0.02 -0.01 0.00 0.01 72 1 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.01 -0.01 73 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.01 74 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 75 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.01 0.00 0.01 0.04 0.02 0.01 0.00 -0.02 82 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 85 1 0.08 0.05 -0.09 -0.26 -0.18 0.32 0.32 0.14 -0.39 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 88 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 89 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 103 104 105 A A A Frequencies -- 817.4213 821.5725 829.8947 Red. masses -- 4.6651 3.8852 3.7351 Frc consts -- 1.8365 1.5451 1.5157 IR Inten -- 9.4258 7.1795 35.4424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.03 0.04 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.04 0.02 0.01 0.09 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.02 0.06 0.05 0.03 0.01 0.01 -0.01 4 6 0.02 0.01 0.02 -0.04 -0.02 -0.06 0.00 0.00 0.00 5 6 0.00 0.01 0.04 -0.01 -0.03 -0.11 0.00 0.00 0.00 6 1 -0.01 -0.03 0.02 0.05 0.13 -0.08 0.01 0.02 -0.02 7 1 0.03 -0.02 0.01 -0.08 0.05 0.00 0.00 0.00 0.01 8 1 -0.14 -0.08 0.00 0.41 0.24 0.00 0.02 0.01 0.00 9 1 0.03 0.03 -0.05 -0.08 -0.06 0.11 0.00 0.01 0.00 10 8 -0.01 0.02 -0.02 0.02 -0.04 0.06 0.00 0.00 0.00 11 8 0.01 -0.02 0.03 -0.04 0.02 -0.06 0.00 -0.01 0.00 12 8 0.01 -0.01 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 13 1 0.00 0.02 0.01 0.03 -0.09 -0.01 0.01 -0.02 0.01 14 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 6 0.01 0.01 0.01 -0.03 -0.02 -0.03 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 0.01 -0.01 0.00 -0.02 0.02 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 23 6 -0.02 0.03 -0.04 -0.04 -0.03 0.01 -0.03 0.02 -0.02 24 6 0.08 0.02 0.05 -0.05 0.05 -0.02 0.05 0.02 0.04 25 6 0.00 0.01 0.02 -0.02 0.08 0.06 0.00 0.02 0.02 26 6 -0.02 0.02 -0.02 0.02 -0.03 0.01 -0.01 0.01 -0.01 27 6 -0.05 0.02 -0.01 -0.01 -0.05 0.02 -0.07 0.02 0.01 28 1 0.00 0.01 -0.05 -0.13 0.02 0.02 -0.03 0.04 -0.01 29 1 -0.04 0.05 0.00 -0.02 0.08 0.06 -0.03 0.05 0.01 30 1 -0.01 0.04 0.00 -0.01 -0.08 -0.05 0.00 0.01 -0.01 31 1 -0.10 0.00 0.04 0.02 0.03 0.01 -0.11 0.02 0.05 32 1 0.10 0.01 0.05 -0.14 0.07 -0.13 0.04 0.02 0.01 33 8 0.04 -0.03 -0.03 0.04 -0.06 -0.06 0.06 -0.03 -0.02 34 8 0.06 -0.01 0.00 -0.07 -0.01 0.09 0.02 -0.01 0.01 35 8 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.01 0.00 36 1 -0.03 -0.04 0.01 -0.10 -0.12 0.03 -0.03 -0.05 0.02 37 8 0.01 -0.01 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.01 38 1 -0.01 -0.01 0.03 0.02 0.03 -0.01 0.00 -0.01 0.02 39 6 0.01 -0.01 0.00 0.01 0.04 0.02 0.02 -0.01 -0.02 40 8 0.02 -0.02 -0.01 -0.03 0.02 -0.01 0.03 -0.02 -0.01 41 8 0.00 0.01 0.01 0.03 -0.01 0.02 -0.01 0.01 0.01 42 6 -0.12 -0.03 0.03 0.15 -0.05 -0.10 -0.06 0.01 -0.04 43 6 0.12 0.00 0.01 0.05 -0.05 0.07 0.05 0.02 0.20 44 6 0.00 0.01 0.00 0.01 0.01 0.01 0.03 0.00 0.02 45 6 -0.05 0.05 -0.02 -0.06 0.09 -0.02 -0.01 -0.03 -0.01 46 6 -0.09 0.04 -0.07 0.01 0.00 -0.14 -0.09 0.02 -0.13 47 1 -0.13 0.05 0.03 0.23 -0.31 -0.06 -0.06 0.02 -0.03 48 1 -0.04 0.04 -0.02 0.07 0.00 -0.02 -0.02 0.09 -0.08 49 1 -0.03 0.10 0.04 -0.09 0.12 0.06 0.03 0.01 0.05 50 1 -0.13 -0.02 -0.08 -0.17 -0.07 -0.13 -0.18 0.01 -0.12 51 1 0.15 0.00 0.01 0.11 -0.11 0.08 0.11 -0.08 0.21 52 8 0.03 -0.01 0.03 -0.01 -0.01 0.04 0.04 -0.04 0.03 53 8 0.07 -0.07 0.07 0.04 -0.02 0.02 -0.05 0.02 -0.02 54 8 0.00 0.00 0.01 0.01 0.01 -0.04 0.02 0.02 -0.08 55 1 -0.01 -0.02 -0.02 0.00 -0.03 -0.05 0.02 0.00 -0.12 56 8 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 0.01 0.04 57 1 -0.02 0.04 0.07 -0.02 0.03 0.05 -0.03 0.05 0.08 58 6 0.04 -0.14 -0.12 -0.11 0.04 0.11 -0.02 -0.05 -0.03 59 8 0.07 -0.02 0.13 0.01 0.00 -0.04 0.05 -0.01 0.07 60 8 -0.10 0.06 -0.08 0.04 -0.02 -0.01 -0.04 0.03 -0.05 61 6 0.02 0.02 0.01 0.00 0.01 0.00 0.01 0.00 0.01 62 1 -0.11 -0.20 -0.08 0.01 0.04 0.02 -0.07 -0.12 -0.04 63 1 0.01 0.19 -0.05 -0.01 -0.03 0.01 0.00 0.08 -0.03 64 1 0.01 0.13 -0.06 0.01 0.01 0.01 0.00 0.07 -0.03 65 6 -0.11 -0.03 -0.09 -0.04 -0.02 -0.02 0.05 0.03 0.06 66 6 0.06 -0.05 0.14 0.03 -0.02 0.06 -0.04 0.05 -0.13 67 6 0.13 0.02 -0.02 0.07 0.01 0.00 -0.11 -0.02 0.03 68 6 -0.07 0.07 -0.05 -0.03 0.04 -0.02 0.03 -0.02 0.04 69 6 -0.05 0.01 0.02 0.01 0.01 -0.03 0.06 0.02 -0.11 70 1 -0.14 -0.16 -0.07 -0.06 -0.07 -0.01 -0.02 0.10 0.12 71 1 0.26 0.10 -0.22 0.13 0.05 -0.10 -0.22 -0.09 0.21 72 1 -0.05 0.14 -0.02 -0.03 0.06 0.00 0.03 -0.01 0.05 73 1 0.06 -0.03 0.05 0.07 0.01 -0.02 0.07 0.09 -0.13 74 1 -0.09 -0.10 0.16 -0.04 -0.05 0.06 0.10 0.09 -0.15 75 8 -0.08 -0.01 -0.05 -0.06 0.01 -0.01 0.05 0.03 0.07 76 8 -0.03 0.02 0.02 -0.01 0.00 0.00 0.02 -0.02 -0.03 77 1 0.04 -0.02 -0.08 0.02 -0.02 -0.05 -0.04 0.02 0.08 78 8 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.01 -0.03 0.02 79 1 -0.01 0.10 0.02 0.00 0.05 0.01 0.00 -0.10 -0.03 80 8 0.02 0.00 0.01 0.00 -0.01 0.01 -0.02 -0.02 0.00 81 1 -0.06 -0.07 0.08 -0.04 -0.01 0.08 0.02 0.01 -0.07 82 6 0.13 0.01 -0.02 0.03 -0.01 0.00 -0.09 -0.03 0.04 83 8 -0.02 0.01 0.06 -0.01 0.00 -0.01 0.01 -0.01 -0.10 84 8 -0.03 -0.02 -0.03 -0.01 0.00 0.01 0.03 0.02 0.06 85 1 -0.21 -0.02 0.27 0.02 -0.05 -0.03 -0.32 -0.06 0.43 86 6 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 87 1 0.01 0.00 -0.02 0.00 0.02 0.00 -0.01 0.04 0.04 88 1 0.00 -0.04 -0.01 0.00 0.01 0.00 0.00 0.07 0.03 89 1 0.01 0.09 -0.04 0.00 -0.01 0.01 -0.01 -0.15 0.08 106 107 108 A A A Frequencies -- 838.1422 848.2947 853.0878 Red. masses -- 1.3838 2.5452 2.5000 Frc consts -- 0.5728 1.0791 1.0719 IR Inten -- 26.8525 12.2476 32.7522 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.05 -0.01 0.01 0.06 -0.02 0.02 2 6 -0.01 0.00 0.01 -0.03 0.00 -0.03 -0.03 0.00 -0.05 3 6 0.02 0.01 0.01 0.02 0.01 0.01 0.00 -0.01 0.01 4 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.03 0.00 0.01 5 6 -0.02 -0.02 -0.03 -0.07 -0.10 -0.03 -0.08 -0.11 0.00 6 1 0.02 0.02 0.00 0.01 -0.01 0.07 -0.01 -0.06 0.11 7 1 -0.02 0.03 0.02 -0.03 0.08 0.07 -0.02 0.09 0.07 8 1 0.20 0.13 0.03 0.61 0.39 0.15 0.61 0.39 0.18 9 1 -0.03 0.00 0.01 -0.02 0.02 -0.03 0.00 0.03 -0.06 10 8 0.01 -0.01 0.02 0.02 0.01 0.01 0.01 0.03 -0.01 11 8 -0.01 -0.01 -0.01 -0.02 -0.01 0.03 0.00 -0.02 0.04 12 8 -0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 13 1 0.00 -0.02 0.01 0.00 -0.02 -0.01 -0.01 0.02 -0.01 14 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.02 -0.01 15 1 -0.01 -0.01 0.01 -0.04 -0.02 0.02 -0.04 -0.02 0.02 16 6 -0.01 -0.01 -0.02 -0.04 -0.01 -0.07 -0.04 -0.01 -0.07 17 8 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.02 0.02 18 8 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.01 0.01 19 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 20 1 0.01 0.00 0.00 0.03 0.01 0.00 0.03 0.00 0.00 21 1 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.03 -0.04 0.00 22 1 0.01 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.02 -0.01 23 6 0.00 0.02 0.02 0.02 0.00 -0.05 0.03 0.03 -0.03 24 6 -0.02 -0.01 -0.01 -0.02 -0.05 0.03 0.02 -0.02 0.01 25 6 0.00 -0.03 -0.04 -0.01 0.02 0.02 0.00 -0.02 -0.02 26 6 0.01 0.01 0.01 0.00 0.03 -0.01 -0.01 0.02 -0.01 27 6 -0.02 0.02 0.04 0.05 -0.03 -0.01 0.03 0.01 0.00 28 1 0.01 0.06 0.06 0.00 -0.05 -0.10 0.07 -0.02 -0.06 29 1 0.01 -0.05 -0.03 0.00 0.06 0.01 -0.01 -0.01 -0.02 30 1 0.02 0.01 0.00 -0.04 0.02 -0.01 -0.02 0.03 0.01 31 1 -0.02 0.05 0.05 0.05 -0.05 -0.01 0.02 -0.02 0.01 32 1 -0.02 0.00 0.00 0.01 -0.10 0.01 0.07 -0.03 0.06 33 8 0.02 0.03 0.03 -0.03 -0.01 -0.03 -0.03 0.01 0.01 34 8 -0.02 0.00 -0.01 0.02 0.00 0.02 0.04 0.01 -0.03 35 8 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 36 1 0.05 0.07 -0.02 0.00 -0.01 0.00 0.03 0.04 -0.01 37 8 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 38 1 0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.01 0.01 0.01 39 6 0.03 -0.02 -0.06 -0.02 0.01 0.05 -0.02 -0.01 0.02 40 8 0.04 -0.02 -0.02 -0.02 0.02 -0.01 0.00 0.00 0.00 41 8 -0.04 0.00 0.01 0.03 0.00 0.01 0.00 0.00 -0.01 42 6 0.02 0.00 0.01 0.01 -0.02 0.01 -0.07 0.04 0.02 43 6 -0.02 0.00 -0.04 0.00 0.04 -0.05 0.00 -0.02 0.06 44 6 -0.01 -0.01 -0.01 -0.04 -0.11 -0.02 0.02 0.09 0.01 45 6 0.01 0.00 0.01 0.02 0.01 0.01 -0.01 -0.04 -0.01 46 6 0.02 0.00 0.02 0.01 0.06 -0.01 0.00 -0.04 0.05 47 1 0.02 -0.01 0.01 0.03 -0.06 0.02 -0.11 0.14 0.00 48 1 0.01 -0.03 0.02 -0.06 -0.13 0.04 -0.01 0.13 -0.04 49 1 0.02 0.00 -0.01 0.15 0.07 0.03 -0.12 -0.10 -0.05 50 1 0.05 0.00 0.02 -0.02 0.08 0.00 0.05 -0.02 0.04 51 1 -0.04 0.04 -0.05 -0.02 0.18 -0.08 0.01 -0.14 0.08 52 8 0.00 0.01 -0.01 0.05 0.04 0.03 -0.04 -0.04 -0.03 53 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 54 8 0.00 0.00 0.02 -0.01 0.01 0.03 0.01 0.00 -0.03 55 1 0.00 0.00 0.03 -0.01 0.00 0.06 0.01 0.01 -0.04 56 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 57 1 0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 0.00 0.03 58 6 0.00 0.01 0.01 -0.02 -0.05 -0.04 0.04 0.02 0.00 59 8 -0.02 0.00 -0.02 0.04 -0.01 0.06 -0.02 0.01 -0.02 60 8 0.02 -0.01 0.01 -0.05 0.02 -0.05 0.02 -0.01 0.03 61 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 62 1 0.02 0.04 0.01 -0.07 -0.11 -0.04 0.03 0.05 0.02 63 1 0.00 -0.03 0.01 0.00 0.09 -0.03 0.00 -0.05 0.01 64 1 0.00 -0.02 0.01 0.00 0.07 -0.03 -0.01 -0.05 0.02 65 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 66 6 0.00 0.00 0.01 -0.02 0.03 -0.06 0.02 -0.03 0.06 67 6 0.00 0.00 0.00 -0.07 -0.01 0.01 0.07 0.01 -0.02 68 6 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 0.00 -0.02 69 6 -0.02 -0.01 0.03 -0.06 -0.01 0.04 0.08 0.01 -0.05 70 1 0.01 -0.01 -0.01 -0.03 0.03 0.02 0.04 -0.02 -0.03 71 1 0.01 0.00 -0.01 -0.13 -0.06 0.10 0.13 0.06 -0.10 72 1 0.00 -0.01 -0.01 0.04 0.01 0.00 -0.04 -0.02 0.00 73 1 -0.03 -0.02 0.03 -0.12 -0.03 0.05 0.15 0.04 -0.06 74 1 -0.01 0.00 0.01 0.05 0.06 -0.05 -0.04 -0.06 0.05 75 8 0.00 -0.01 -0.01 0.08 -0.02 -0.01 -0.08 0.02 0.01 76 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 77 1 0.00 0.00 0.00 -0.03 0.02 0.05 0.03 -0.03 -0.06 78 8 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 79 1 0.00 0.00 0.00 0.01 -0.08 -0.03 -0.01 0.09 0.03 80 8 0.00 0.00 0.00 0.01 0.02 -0.02 -0.02 -0.02 0.02 81 1 0.01 0.00 0.00 0.04 -0.02 -0.10 -0.04 0.02 0.09 82 6 0.01 0.01 -0.01 0.02 0.02 -0.03 -0.03 -0.02 0.03 83 8 0.00 0.00 0.02 0.00 0.01 0.05 0.00 -0.01 -0.07 84 8 0.00 0.00 -0.02 -0.01 -0.01 -0.04 0.01 0.01 0.05 85 1 -0.55 -0.10 0.74 0.09 0.01 -0.15 0.06 0.02 -0.08 86 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 87 1 0.00 -0.01 -0.01 0.00 -0.04 -0.02 0.00 0.05 0.02 88 1 0.00 -0.02 -0.01 0.00 -0.05 -0.01 0.01 0.06 0.02 89 1 0.00 0.03 -0.02 0.00 0.08 -0.05 0.00 -0.11 0.06 109 110 111 A A A Frequencies -- 862.8282 863.4213 883.4317 Red. masses -- 3.4711 4.6629 3.8961 Frc consts -- 1.5225 2.0481 1.7915 IR Inten -- 23.9477 5.0027 1.2654 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.02 0.02 2 6 -0.02 -0.01 -0.01 0.00 0.00 0.02 0.01 0.00 0.00 3 6 -0.03 -0.03 0.02 0.00 -0.01 0.01 -0.04 -0.04 0.01 4 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 5 6 -0.02 -0.02 0.00 0.02 0.03 -0.02 -0.02 -0.03 0.05 6 1 -0.03 -0.06 0.07 0.00 0.00 -0.01 -0.04 -0.06 0.04 7 1 0.00 0.02 0.00 0.00 -0.01 -0.02 0.02 0.01 -0.02 8 1 0.11 0.08 0.03 -0.11 -0.06 -0.05 0.07 0.03 0.08 9 1 -0.02 0.00 -0.01 -0.03 -0.01 0.02 0.05 -0.02 0.00 10 8 0.00 0.00 0.00 0.01 -0.02 0.02 -0.02 0.03 -0.04 11 8 0.02 0.03 -0.01 0.00 0.02 -0.02 0.03 0.02 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 13 1 -0.02 0.04 -0.01 -0.01 0.01 0.00 -0.03 0.07 0.01 14 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.02 -0.02 15 1 -0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 16 6 -0.01 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.02 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 23 6 0.04 0.16 -0.04 0.01 -0.01 0.04 -0.01 -0.05 0.09 24 6 0.01 0.12 0.02 -0.04 0.02 -0.06 0.03 0.09 -0.10 25 6 -0.07 -0.02 -0.15 -0.02 -0.03 -0.06 0.04 -0.06 -0.05 26 6 0.02 -0.16 0.02 0.02 -0.01 0.02 0.01 0.02 0.01 27 6 -0.02 0.15 0.15 0.06 0.00 0.03 0.05 -0.01 -0.04 28 1 0.16 0.12 -0.05 -0.01 0.02 0.06 -0.03 -0.01 0.12 29 1 -0.24 0.02 -0.18 0.00 -0.08 -0.04 0.09 -0.21 0.01 30 1 0.03 -0.22 -0.07 0.00 -0.03 0.00 0.04 0.07 0.07 31 1 -0.13 0.37 0.34 0.10 0.04 0.00 0.13 -0.08 -0.14 32 1 -0.04 0.20 0.05 -0.05 0.05 -0.03 0.00 0.18 -0.02 33 8 0.06 -0.02 0.03 -0.05 0.03 0.02 -0.07 0.04 0.04 34 8 -0.02 -0.03 0.00 -0.03 -0.01 0.01 -0.01 0.00 0.00 35 8 -0.01 -0.06 0.04 -0.01 -0.01 0.01 -0.03 -0.04 0.02 36 1 0.06 0.10 -0.02 0.05 0.06 -0.01 0.04 0.03 0.00 37 8 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.01 38 1 0.04 0.05 -0.09 0.01 0.00 -0.04 -0.01 -0.01 -0.02 39 6 -0.07 -0.09 0.00 0.01 0.00 -0.02 0.03 0.01 -0.04 40 8 0.09 -0.10 0.05 0.01 0.00 0.01 -0.01 0.01 0.01 41 8 -0.06 0.03 -0.07 -0.01 0.00 0.00 -0.01 -0.01 0.00 42 6 0.03 -0.02 -0.02 0.10 -0.01 -0.06 0.06 0.03 -0.07 43 6 0.01 0.00 0.00 -0.06 0.02 0.04 0.11 -0.10 0.08 44 6 0.00 -0.01 0.00 -0.11 -0.15 -0.05 -0.03 0.07 0.02 45 6 -0.01 0.02 0.00 0.01 0.00 0.02 -0.10 0.02 -0.02 46 6 -0.01 0.00 -0.02 0.10 0.11 0.17 0.05 0.00 0.14 47 1 0.05 -0.06 -0.01 0.10 -0.09 -0.07 0.05 0.03 -0.07 48 1 0.02 -0.02 0.01 -0.19 -0.15 0.00 -0.08 0.13 -0.05 49 1 0.01 0.04 0.02 0.13 0.03 -0.02 -0.27 -0.05 -0.07 50 1 -0.04 -0.02 -0.02 0.16 0.29 0.20 0.09 0.07 0.15 51 1 0.02 0.00 0.00 -0.05 0.15 0.02 0.19 -0.33 0.11 52 8 0.00 0.01 0.01 0.04 0.10 0.00 -0.07 0.00 -0.01 53 8 0.01 0.00 0.00 -0.03 0.00 -0.01 0.09 -0.04 0.05 54 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 -0.05 55 1 0.00 -0.01 -0.01 0.00 0.02 0.14 0.00 -0.05 -0.03 56 8 0.00 0.00 0.01 0.02 -0.02 -0.07 0.02 -0.01 -0.05 57 1 0.00 0.00 0.00 0.03 -0.03 -0.10 0.01 0.01 0.05 58 6 -0.02 0.00 0.01 -0.10 -0.06 -0.02 -0.07 0.01 0.02 59 8 0.01 0.00 0.00 0.10 -0.02 0.11 0.05 0.00 0.04 60 8 0.00 0.00 -0.01 -0.08 0.02 -0.11 -0.01 0.00 -0.04 61 6 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 -0.03 0.00 62 1 -0.01 -0.01 0.00 -0.14 -0.24 -0.07 -0.05 -0.10 -0.02 63 1 0.00 0.01 0.00 -0.02 0.13 -0.05 -0.01 0.02 -0.02 64 1 0.00 0.01 0.00 0.00 0.13 -0.06 -0.01 0.03 -0.02 65 6 -0.01 0.00 0.00 0.05 0.03 -0.02 -0.12 -0.02 -0.02 66 6 0.00 0.01 -0.02 0.02 -0.03 0.07 0.00 0.04 -0.07 67 6 -0.02 0.00 0.01 0.08 0.00 -0.03 -0.10 0.00 0.05 68 6 0.00 0.00 0.01 0.00 -0.03 -0.02 -0.02 0.07 0.02 69 6 -0.02 0.00 0.01 0.12 0.01 -0.08 -0.05 0.01 -0.03 70 1 -0.02 0.00 0.01 0.09 0.02 -0.05 -0.28 -0.04 0.10 71 1 -0.04 -0.02 0.03 0.14 0.07 -0.13 -0.17 -0.09 0.15 72 1 0.01 0.02 0.00 -0.04 -0.09 -0.01 0.02 0.15 0.04 73 1 -0.04 -0.01 0.01 0.21 0.06 -0.09 0.04 0.02 -0.01 74 1 0.01 0.02 -0.01 -0.05 -0.08 0.05 0.11 0.09 -0.07 75 8 0.02 -0.01 0.00 -0.10 0.03 0.02 0.08 0.01 0.02 76 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.01 77 1 -0.01 0.01 0.02 0.03 -0.04 -0.08 -0.02 0.04 0.08 78 8 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 79 1 0.00 -0.03 -0.01 -0.02 0.12 0.03 0.02 -0.16 -0.05 80 8 0.01 0.00 -0.01 -0.04 -0.02 0.03 0.03 0.00 -0.03 81 1 0.01 0.00 -0.01 -0.04 -0.06 0.01 0.00 0.03 0.05 82 6 0.01 0.01 -0.01 -0.05 -0.03 0.06 0.07 0.00 -0.02 83 8 0.00 0.00 0.02 0.00 -0.01 -0.11 -0.01 0.00 0.03 84 8 0.00 0.00 -0.02 0.02 0.01 0.09 -0.02 0.00 -0.03 85 1 0.29 0.16 -0.32 -0.02 0.02 0.02 -0.01 -0.01 0.02 86 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.02 0.00 87 1 0.00 -0.01 -0.01 -0.01 0.07 0.04 0.00 -0.01 -0.02 88 1 0.00 -0.02 -0.01 0.01 0.09 0.03 0.00 -0.03 -0.01 89 1 0.00 0.03 -0.02 0.00 -0.18 0.10 0.01 0.06 -0.03 112 113 114 A A A Frequencies -- 888.5573 894.1644 907.6004 Red. masses -- 4.6959 4.0103 4.1078 Frc consts -- 2.1845 1.8891 1.9937 IR Inten -- 9.0075 3.4502 1.0019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.07 0.00 0.00 0.00 0.01 -0.01 -0.01 2 6 -0.08 0.02 -0.01 0.00 0.00 0.00 -0.02 0.02 0.00 3 6 0.07 0.04 -0.01 0.00 0.00 0.00 -0.06 -0.07 0.04 4 6 -0.02 0.02 -0.03 0.00 0.00 0.00 0.01 0.00 0.02 5 6 0.06 0.09 -0.17 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.05 0.05 0.01 0.00 0.00 0.00 -0.06 -0.11 0.10 7 1 -0.06 0.00 0.08 0.00 0.00 0.00 0.02 0.01 -0.03 8 1 -0.18 -0.01 -0.26 0.00 0.00 0.00 0.00 0.04 -0.01 9 1 -0.21 0.11 -0.01 0.00 0.00 0.00 -0.02 0.01 0.00 10 8 0.07 -0.12 0.15 0.00 0.00 0.00 0.01 -0.01 0.00 11 8 -0.07 0.01 -0.02 0.00 0.00 0.00 0.04 0.08 -0.06 12 8 -0.03 0.03 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 13 1 0.02 -0.09 0.00 0.00 0.00 0.00 -0.06 0.14 0.02 14 8 0.00 -0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 15 1 0.04 0.01 -0.03 0.00 0.00 0.00 0.00 0.01 -0.02 16 6 0.02 0.00 0.07 0.00 0.00 0.00 0.01 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 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 6 0.04 0.06 -0.08 0.00 0.00 0.01 -0.05 -0.05 0.11 24 6 -0.02 -0.12 0.06 0.00 0.00 -0.01 0.10 0.09 -0.05 25 6 -0.10 0.04 -0.04 0.00 0.00 -0.01 -0.03 -0.03 -0.12 26 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 27 6 0.19 -0.03 0.13 0.01 0.00 0.00 0.22 -0.03 0.06 28 1 -0.05 0.06 -0.11 -0.01 0.00 0.01 -0.27 0.06 0.14 29 1 -0.16 0.19 -0.10 0.00 -0.01 0.00 -0.07 -0.10 -0.09 30 1 -0.16 -0.07 -0.12 0.00 0.00 0.00 -0.08 0.00 0.00 31 1 0.23 0.09 0.13 0.02 0.00 -0.01 0.41 -0.01 -0.13 32 1 0.12 -0.27 0.08 0.00 0.01 0.00 0.11 0.14 0.02 33 8 -0.10 0.01 -0.06 -0.01 0.00 0.00 -0.15 0.03 -0.07 34 8 0.08 0.01 0.00 0.00 0.00 0.00 0.08 -0.02 0.07 35 8 0.03 0.03 -0.01 0.00 0.00 0.00 -0.04 -0.06 0.04 36 1 0.06 0.06 -0.01 0.02 0.00 0.01 0.09 0.07 0.01 37 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 0.03 38 1 0.00 0.02 0.02 0.00 0.00 0.00 -0.02 0.01 0.00 39 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.04 0.02 -0.05 40 8 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 41 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 42 6 -0.07 0.05 0.01 0.00 0.06 -0.09 -0.05 -0.02 0.06 43 6 0.06 -0.03 0.03 0.00 0.02 0.14 -0.04 0.00 0.00 44 6 -0.01 0.07 0.01 0.00 0.05 0.02 0.03 -0.07 0.01 45 6 -0.03 -0.06 0.00 0.02 -0.10 0.01 0.00 0.08 -0.03 46 6 0.04 0.01 0.06 0.00 0.05 0.03 -0.08 -0.07 -0.11 47 1 -0.09 0.14 0.00 0.03 0.09 -0.06 -0.08 0.00 0.04 48 1 -0.10 0.14 -0.04 -0.13 0.17 -0.08 0.16 -0.15 0.05 49 1 -0.15 -0.12 -0.05 0.00 -0.13 -0.02 0.07 0.14 0.05 50 1 0.09 0.07 0.07 -0.01 0.22 0.07 -0.23 -0.34 -0.15 51 1 0.08 -0.16 0.05 0.10 -0.10 0.16 -0.05 0.06 0.00 52 8 -0.04 -0.04 -0.02 -0.01 -0.08 0.03 0.06 0.05 -0.01 53 8 0.04 -0.02 0.02 -0.04 0.03 -0.09 -0.03 0.00 0.00 54 8 0.00 -0.01 -0.02 0.02 0.01 -0.06 0.00 0.01 0.01 55 1 0.00 -0.02 0.00 0.02 0.00 -0.04 0.00 0.02 -0.06 56 8 0.00 0.00 -0.03 0.00 0.01 -0.03 -0.02 0.00 0.07 57 1 0.01 0.00 0.05 0.00 0.02 0.02 -0.01 -0.01 0.05 58 6 0.02 0.01 -0.02 -0.06 0.03 0.02 0.04 -0.03 -0.02 59 8 0.01 0.00 0.02 0.05 0.00 0.05 -0.03 0.00 -0.02 60 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 61 6 -0.01 -0.02 0.00 -0.01 -0.05 0.00 0.01 0.03 0.00 62 1 -0.01 -0.03 0.00 -0.06 -0.12 -0.02 0.03 0.06 0.01 63 1 -0.01 -0.01 0.00 -0.02 0.00 -0.02 0.01 0.01 0.01 64 1 -0.01 -0.02 0.00 -0.01 0.01 -0.02 0.01 0.00 0.01 65 6 -0.06 -0.01 -0.02 0.17 -0.07 0.18 0.07 0.00 0.04 66 6 0.01 0.02 -0.02 -0.05 -0.03 0.00 -0.02 -0.01 -0.01 67 6 -0.04 0.00 0.01 0.13 0.01 0.01 0.04 0.00 0.01 68 6 -0.01 0.03 0.01 -0.03 0.02 -0.04 0.00 0.00 -0.02 69 6 -0.01 0.01 -0.01 -0.07 -0.06 0.06 -0.01 -0.01 -0.02 70 1 -0.13 -0.02 0.03 0.36 -0.06 0.03 0.11 0.02 0.00 71 1 -0.06 -0.03 0.05 0.16 0.07 -0.02 0.04 0.02 0.02 72 1 0.01 0.05 0.01 -0.04 0.11 0.05 -0.01 0.04 0.03 73 1 0.05 0.03 -0.01 -0.39 -0.21 0.07 -0.08 -0.09 0.00 74 1 0.05 0.03 -0.02 -0.17 -0.08 0.00 -0.05 -0.02 -0.01 75 8 0.03 0.01 0.01 -0.03 -0.03 -0.06 -0.02 -0.01 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 77 1 0.00 0.01 0.03 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 78 8 0.00 -0.02 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 79 1 0.01 -0.06 -0.02 -0.03 0.12 0.03 -0.01 0.03 0.00 80 8 0.01 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 0.01 81 1 0.00 0.03 0.04 -0.03 0.03 0.10 -0.02 -0.03 0.01 82 6 0.03 0.00 0.00 -0.09 0.05 -0.08 -0.04 0.01 0.00 83 8 -0.01 0.00 0.01 0.03 0.01 0.12 0.01 0.00 0.00 84 8 -0.01 0.00 0.00 0.01 0.01 -0.14 0.01 0.00 -0.01 85 1 -0.05 -0.01 0.07 -0.01 0.00 0.01 -0.03 -0.04 0.05 86 6 0.00 0.01 0.00 0.00 0.02 0.02 0.00 -0.01 0.00 87 1 0.00 0.01 0.00 0.00 -0.13 -0.04 0.00 -0.02 0.00 88 1 0.00 0.00 0.00 -0.02 -0.10 -0.05 0.00 -0.01 0.00 89 1 0.00 0.01 0.00 -0.01 0.23 -0.13 0.00 0.01 -0.01 115 116 117 A A A Frequencies -- 916.1880 922.1827 942.3676 Red. masses -- 3.9539 3.7183 3.5008 Frc consts -- 1.9555 1.8631 1.8317 IR Inten -- 34.4719 70.0384 44.3802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.03 0.00 0.03 -0.03 0.00 -0.02 0.01 2 6 -0.05 0.01 -0.06 -0.04 0.01 -0.05 0.01 -0.02 0.03 3 6 0.06 0.06 -0.07 0.02 0.01 -0.04 0.03 0.03 0.02 4 6 0.03 0.03 0.01 0.04 0.03 0.02 -0.04 -0.01 -0.03 5 6 0.01 0.03 -0.10 0.00 0.02 -0.08 0.02 -0.01 0.03 6 1 0.04 0.04 0.02 0.00 -0.02 0.06 0.04 0.06 -0.07 7 1 -0.01 0.01 0.13 0.01 0.01 0.10 -0.04 0.00 -0.04 8 1 -0.02 0.10 -0.13 -0.01 0.11 -0.09 0.00 -0.10 0.04 9 1 -0.08 0.20 -0.09 -0.05 0.18 -0.08 -0.01 -0.13 0.05 10 8 0.03 -0.06 0.10 0.02 -0.05 0.07 0.00 0.02 -0.03 11 8 -0.04 -0.10 0.10 -0.01 -0.04 0.05 -0.03 0.00 0.00 12 8 -0.02 0.02 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 13 1 0.03 -0.10 -0.02 -0.01 -0.01 0.00 0.03 -0.07 -0.02 14 8 -0.02 -0.05 0.04 -0.01 -0.04 0.02 0.01 0.01 0.00 15 1 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 0.01 -0.01 16 6 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.01 17 8 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 18 8 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 19 6 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 20 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.02 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 22 1 0.01 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 23 6 0.07 0.04 -0.06 0.02 -0.01 0.00 0.03 0.08 0.00 24 6 0.03 0.08 -0.05 0.05 0.13 -0.06 0.00 -0.05 -0.01 25 6 0.09 -0.07 -0.01 0.08 -0.07 -0.07 0.00 0.02 0.05 26 6 -0.01 0.08 0.00 0.00 0.07 0.00 -0.02 0.00 -0.01 27 6 -0.08 0.00 -0.08 0.01 0.00 -0.05 0.01 -0.02 0.00 28 1 0.24 -0.05 -0.10 0.07 -0.04 -0.02 0.02 0.12 0.04 29 1 0.19 -0.24 0.06 0.14 -0.26 0.01 0.03 0.04 0.05 30 1 0.08 0.17 0.11 0.06 0.15 0.11 -0.04 -0.03 -0.05 31 1 -0.14 -0.16 -0.06 0.01 -0.12 -0.09 0.05 -0.06 -0.05 32 1 -0.02 0.20 0.04 -0.04 0.30 0.03 0.05 -0.11 -0.03 33 8 0.00 0.02 0.08 -0.04 0.03 0.04 -0.01 0.00 0.00 34 8 0.00 0.01 -0.02 0.00 -0.03 0.04 0.01 0.03 -0.03 35 8 -0.04 -0.04 0.01 -0.05 -0.06 0.03 0.02 0.02 -0.02 36 1 0.00 0.04 -0.01 0.06 0.05 0.02 -0.05 -0.03 -0.01 37 8 0.00 -0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.01 38 1 -0.02 -0.03 0.01 -0.02 -0.03 -0.01 0.00 0.01 0.04 39 6 -0.04 -0.02 0.04 0.00 0.00 0.00 -0.04 -0.02 0.02 40 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.03 0.01 41 8 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.02 42 6 0.02 -0.03 0.05 0.00 0.03 -0.07 0.01 0.04 0.05 43 6 -0.04 -0.07 0.03 0.02 0.08 -0.01 -0.08 -0.09 0.12 44 6 0.01 -0.06 0.01 0.01 0.03 0.00 0.02 -0.06 0.06 45 6 -0.05 0.11 -0.03 0.05 -0.07 0.02 -0.04 0.08 -0.05 46 6 -0.01 -0.07 0.02 -0.06 0.04 -0.07 0.01 -0.11 0.03 47 1 -0.03 -0.03 0.00 0.06 0.02 -0.01 -0.04 0.13 0.01 48 1 0.16 -0.16 0.05 -0.07 0.09 -0.04 0.19 -0.14 0.05 49 1 -0.08 0.12 0.00 0.15 -0.02 0.04 -0.14 0.04 -0.05 50 1 0.02 -0.26 -0.03 -0.19 0.11 -0.04 0.07 -0.32 -0.02 51 1 -0.02 -0.10 0.03 0.02 0.14 -0.02 0.04 -0.28 0.15 52 8 0.03 0.11 -0.04 -0.01 -0.10 0.06 0.04 0.11 -0.05 53 8 0.02 -0.02 0.03 -0.04 0.05 -0.07 -0.02 0.06 -0.08 54 8 0.00 0.01 -0.01 0.00 -0.01 0.01 0.02 0.02 -0.07 55 1 0.00 0.00 -0.05 0.00 0.00 0.01 0.02 0.01 -0.13 56 8 0.00 -0.01 0.03 -0.01 0.01 0.01 0.00 -0.01 0.03 57 1 0.00 -0.01 0.02 -0.02 0.03 -0.01 0.01 -0.02 0.05 58 6 0.01 -0.03 -0.01 -0.03 0.03 0.02 -0.02 -0.01 -0.01 59 8 -0.02 -0.01 -0.02 0.02 0.01 0.01 0.02 0.01 0.02 60 8 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.03 61 6 0.01 0.03 0.00 -0.01 -0.03 0.00 0.00 -0.02 0.00 62 1 0.01 0.04 0.00 -0.02 -0.04 0.00 -0.03 -0.06 -0.01 63 1 0.01 0.03 0.00 -0.01 -0.02 -0.01 -0.01 0.02 -0.01 64 1 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.02 -0.01 65 6 0.07 0.00 0.06 -0.08 0.00 -0.05 -0.06 -0.06 0.04 66 6 -0.03 0.01 -0.05 0.04 -0.02 0.07 0.03 -0.02 0.07 67 6 0.05 0.00 0.06 -0.06 0.00 -0.10 -0.05 0.00 -0.11 68 6 -0.03 0.07 -0.04 0.05 -0.11 0.06 0.07 -0.10 0.07 69 6 -0.02 -0.04 -0.08 0.02 0.06 0.13 0.01 0.08 0.09 70 1 0.07 0.01 0.06 -0.05 -0.03 -0.08 -0.03 -0.12 0.02 71 1 0.02 0.01 0.12 -0.01 -0.01 -0.19 0.00 0.00 -0.20 72 1 -0.04 0.20 0.09 0.06 -0.32 -0.13 0.06 -0.32 -0.12 73 1 -0.07 -0.20 -0.03 0.05 0.29 0.05 0.02 0.32 0.01 74 1 -0.05 -0.01 -0.06 0.05 0.00 0.09 0.03 -0.01 0.08 75 8 -0.01 0.00 0.02 0.01 -0.01 -0.04 0.01 0.00 -0.04 76 8 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 77 1 -0.03 0.00 0.02 0.04 -0.01 -0.04 0.03 -0.02 -0.05 78 8 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 0.00 0.01 79 1 -0.01 -0.02 -0.03 0.01 0.05 0.04 0.00 0.07 0.04 80 8 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 81 1 -0.07 -0.05 0.09 0.10 0.08 -0.15 0.11 0.10 -0.11 82 6 -0.04 0.02 -0.01 0.04 -0.02 0.00 0.01 -0.02 -0.03 83 8 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.04 84 8 0.01 0.00 -0.03 -0.01 0.00 0.02 -0.01 0.01 -0.04 85 1 0.07 0.04 -0.11 0.05 0.00 -0.07 -0.01 0.02 0.03 86 6 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 0.04 0.00 87 1 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 -0.02 88 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 -0.02 89 1 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 0.10 -0.04 118 119 120 A A A Frequencies -- 947.6167 954.7115 959.2032 Red. masses -- 3.4148 3.2095 3.9714 Frc consts -- 1.8067 1.7236 2.1529 IR Inten -- 3.7008 22.3048 25.2234 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.03 0.01 0.03 -0.04 0.00 -0.01 0.01 2 6 0.01 -0.04 0.06 -0.01 0.06 -0.05 0.00 -0.02 0.01 3 6 0.08 0.08 0.04 -0.10 -0.09 -0.05 0.03 0.02 0.01 4 6 -0.11 -0.03 -0.07 0.11 0.03 0.08 -0.03 -0.01 -0.02 5 6 0.05 -0.01 0.07 -0.06 0.01 -0.06 0.02 0.00 0.01 6 1 0.11 0.15 -0.17 -0.13 -0.16 0.15 0.03 0.04 -0.03 7 1 -0.10 0.00 -0.09 0.12 -0.01 0.07 -0.03 0.01 -0.02 8 1 0.00 -0.25 0.08 -0.04 0.28 -0.09 0.01 -0.07 0.02 9 1 -0.04 -0.33 0.11 0.05 0.35 -0.09 -0.02 -0.09 0.02 10 8 0.01 0.04 -0.06 0.00 -0.04 0.06 0.00 0.01 -0.01 11 8 -0.08 -0.03 0.01 0.07 0.06 -0.01 -0.02 -0.02 0.00 12 8 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 13 1 0.09 -0.20 -0.06 -0.10 0.21 0.05 0.03 -0.06 -0.01 14 8 0.02 0.03 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 15 1 0.02 0.04 -0.02 -0.02 -0.04 0.02 0.01 0.01 -0.01 16 6 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 17 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 -0.01 -0.01 0.01 0.01 0.01 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 -0.02 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 1 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 6 0.06 0.20 0.03 -0.02 0.13 0.11 0.00 -0.03 -0.02 24 6 0.03 0.02 -0.07 0.02 -0.05 -0.04 0.01 0.02 0.02 25 6 0.06 -0.01 0.05 0.03 0.03 0.15 0.00 -0.01 -0.04 26 6 -0.05 0.06 -0.02 -0.07 -0.06 -0.04 0.02 0.02 0.01 27 6 0.07 -0.08 -0.02 -0.01 -0.04 -0.05 0.02 0.01 0.01 28 1 0.00 0.33 0.13 -0.10 0.31 0.24 0.00 -0.06 -0.06 29 1 0.18 -0.15 0.11 0.08 0.02 0.16 -0.02 -0.01 -0.05 30 1 -0.06 0.05 -0.03 -0.04 -0.09 -0.08 0.01 0.04 0.03 31 1 0.22 -0.26 -0.23 0.11 -0.20 -0.24 0.00 0.03 0.04 32 1 0.01 0.05 -0.05 0.02 -0.11 -0.13 0.01 0.04 0.05 33 8 -0.08 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.01 0.00 34 8 0.01 -0.01 0.03 -0.03 0.02 -0.01 0.01 -0.02 0.00 35 8 -0.02 -0.01 0.00 0.04 0.04 -0.04 -0.01 -0.01 0.01 36 1 -0.02 -0.04 0.01 -0.12 -0.16 0.01 0.04 0.04 0.00 37 8 0.02 -0.01 -0.02 0.02 0.00 -0.01 -0.01 0.00 0.01 38 1 -0.01 0.01 0.08 -0.03 -0.02 0.12 0.00 0.00 -0.03 39 6 -0.10 -0.05 0.05 -0.05 -0.03 0.01 0.01 0.01 0.00 40 8 0.08 -0.07 0.02 0.07 -0.07 0.03 -0.02 0.01 -0.01 41 8 -0.04 0.01 -0.06 -0.04 0.01 -0.04 0.01 0.00 0.01 42 6 -0.01 -0.01 -0.03 0.02 -0.05 -0.04 -0.06 -0.16 -0.04 43 6 0.03 0.05 -0.04 0.01 0.01 0.02 0.04 0.03 0.12 44 6 0.00 0.02 -0.02 -0.01 -0.01 -0.01 -0.08 -0.05 -0.01 45 6 0.02 -0.02 0.01 0.00 0.01 0.01 0.00 0.02 0.04 46 6 -0.03 0.03 -0.02 -0.03 0.03 0.03 -0.01 0.12 0.06 47 1 0.02 -0.04 -0.01 0.01 -0.10 -0.05 -0.13 -0.36 -0.12 48 1 -0.06 0.05 -0.02 -0.03 0.01 -0.01 -0.22 0.06 -0.07 49 1 0.08 0.00 0.03 0.03 0.02 0.01 0.12 0.07 0.04 50 1 -0.10 0.09 0.00 -0.02 0.12 0.05 0.00 0.38 0.11 51 1 -0.01 0.13 -0.06 0.02 0.02 0.02 0.09 -0.06 0.13 52 8 -0.01 -0.05 0.03 0.00 0.00 0.01 0.00 0.03 -0.01 53 8 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 54 8 -0.01 -0.01 0.03 0.00 0.00 0.00 0.01 0.02 -0.04 55 1 -0.01 0.00 0.04 0.00 0.00 0.02 0.01 0.00 0.09 56 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 -0.01 -0.05 57 1 -0.01 0.01 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.08 58 6 0.00 0.01 0.01 0.00 -0.02 0.02 0.10 -0.13 0.02 59 8 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.13 -0.10 -0.10 60 8 0.01 0.00 0.01 0.01 0.00 0.01 0.05 0.03 0.07 61 6 0.00 0.00 0.00 0.01 0.05 0.00 0.07 0.21 0.00 62 1 0.01 0.01 0.00 0.03 0.07 0.01 0.14 0.31 0.04 63 1 0.00 -0.01 0.00 0.01 0.01 0.01 0.06 0.06 0.05 64 1 0.00 -0.01 0.00 0.01 0.01 0.01 0.06 0.05 0.05 65 6 0.02 0.02 -0.02 0.00 -0.01 0.01 -0.03 -0.08 0.07 66 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 0.02 67 6 0.02 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 -0.02 68 6 -0.02 0.03 -0.02 0.00 0.00 0.00 0.01 -0.01 0.02 69 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.05 0.03 -0.01 70 1 0.02 0.05 -0.02 -0.01 -0.01 0.01 -0.08 -0.14 0.11 71 1 0.00 0.00 0.06 0.00 0.00 -0.01 -0.01 0.00 -0.07 72 1 -0.02 0.09 0.03 0.00 0.00 0.00 0.01 -0.07 -0.03 73 1 -0.02 -0.10 0.00 0.01 0.02 -0.01 0.13 0.16 -0.06 74 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 75 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.04 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 77 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 79 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.03 -0.03 0.02 0.01 -0.02 -0.03 0.03 -0.05 -0.11 82 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.04 83 8 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 -0.03 0.05 84 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.02 -0.05 85 1 0.02 0.03 0.03 0.01 0.01 0.06 0.00 0.00 -0.02 86 6 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.06 -0.01 87 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 88 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 89 1 0.00 -0.04 0.02 0.00 0.01 -0.01 0.00 0.12 -0.05 121 122 123 A A A Frequencies -- 974.5863 989.1041 996.9263 Red. masses -- 3.9385 5.4704 4.0775 Frc consts -- 2.2040 3.1532 2.3877 IR Inten -- 6.8950 39.8181 86.9239 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.13 -0.22 -0.12 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.22 0.24 0.13 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.03 0.03 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.13 -0.02 0.09 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.09 -0.03 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.04 -0.10 -0.07 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 -0.13 0.07 0.06 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 -0.31 0.19 -0.18 0.00 -0.01 0.00 9 1 0.00 -0.01 0.00 -0.17 0.32 0.12 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.06 -0.09 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.04 -0.01 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.05 -0.07 -0.02 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.06 -0.09 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.02 0.07 -0.04 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.12 0.19 -0.15 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.15 -0.08 -0.09 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.19 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.04 0.07 0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.12 -0.13 0.06 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.05 -0.01 -0.04 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.16 -0.27 0.03 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.07 -0.19 0.02 0.00 0.00 0.00 23 6 0.00 -0.01 0.00 -0.01 -0.01 -0.03 0.00 0.00 0.00 24 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 25 6 -0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 27 6 0.00 0.01 0.00 -0.04 -0.02 0.01 0.00 0.00 0.00 28 1 0.01 -0.02 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.01 29 1 -0.02 0.02 -0.01 0.02 -0.03 0.01 -0.01 0.01 0.00 30 1 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 -0.01 -0.01 31 1 -0.01 0.02 0.02 -0.07 -0.03 0.02 0.00 0.01 0.01 32 1 0.03 -0.02 0.02 -0.02 0.03 0.02 0.02 -0.02 0.00 33 8 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.01 34 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 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 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.03 -0.14 -0.02 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 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 0.01 0.00 0.01 0.00 0.00 0.00 42 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 43 6 0.07 -0.05 0.06 0.00 0.00 0.00 -0.04 -0.01 0.04 44 6 -0.01 -0.01 0.05 0.00 0.00 0.00 0.00 -0.01 0.02 45 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 46 6 -0.01 0.03 0.05 0.00 0.00 0.00 -0.02 -0.01 0.01 47 1 -0.04 -0.08 -0.05 0.00 0.00 0.00 -0.01 0.01 -0.02 48 1 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.08 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 50 1 0.02 0.11 0.06 0.01 0.01 0.00 -0.02 0.01 0.01 51 1 0.20 -0.26 0.09 0.00 0.00 0.00 0.03 -0.05 0.05 52 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 53 8 -0.01 0.03 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.06 54 8 0.02 0.01 -0.06 0.00 0.00 0.00 0.01 0.00 -0.02 55 1 0.01 -0.03 -0.08 0.00 0.00 0.00 0.01 0.02 -0.02 56 8 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.01 0.05 0.00 0.00 -0.01 0.00 -0.01 -0.01 58 6 0.01 -0.05 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 59 8 -0.04 -0.04 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 60 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.01 0.00 62 1 0.03 0.09 0.01 0.00 0.00 0.00 0.01 0.01 0.00 63 1 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.01 0.00 64 1 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.01 0.00 65 6 0.02 0.19 -0.10 0.00 0.00 0.00 0.06 0.03 -0.06 66 6 -0.06 -0.04 -0.02 0.00 0.00 0.00 0.24 0.18 0.15 67 6 0.06 -0.02 -0.05 0.00 0.00 0.00 -0.15 0.06 0.17 68 6 0.05 -0.05 -0.01 0.00 0.00 0.00 -0.09 0.00 -0.04 69 6 -0.17 0.02 0.12 0.00 0.00 0.00 -0.03 -0.05 0.06 70 1 0.17 0.29 -0.22 0.00 0.00 0.00 0.38 -0.05 -0.31 71 1 0.05 0.01 -0.03 0.00 0.00 0.00 -0.12 0.05 0.12 72 1 0.06 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 -0.11 73 1 -0.49 -0.17 0.15 0.00 0.00 0.00 -0.17 -0.21 0.10 74 1 -0.12 -0.02 0.05 0.00 0.00 0.00 0.32 0.13 0.02 75 8 0.08 -0.12 -0.07 0.00 0.00 0.00 -0.14 -0.03 -0.07 76 8 0.00 0.03 0.04 0.00 0.00 0.00 0.02 -0.05 -0.08 77 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.08 78 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 79 1 -0.03 0.13 0.03 0.00 0.00 0.00 0.14 -0.45 -0.10 80 8 -0.03 0.01 0.02 0.00 0.00 0.00 0.07 0.02 -0.06 81 1 0.03 0.05 -0.05 0.00 0.00 0.00 0.02 0.01 0.05 82 6 0.03 0.06 0.07 0.00 0.00 0.00 0.00 0.02 0.02 83 8 -0.01 0.08 -0.10 0.00 0.00 0.00 0.00 0.01 -0.03 84 8 0.00 -0.03 0.10 0.00 0.00 0.00 0.00 -0.01 0.03 85 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 86 6 0.00 -0.14 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 87 1 0.00 -0.02 0.06 0.00 0.00 0.00 0.00 0.01 0.01 88 1 0.01 -0.02 0.06 0.00 0.00 0.00 0.01 0.01 0.01 89 1 0.00 -0.24 0.09 0.00 0.00 0.00 0.00 -0.07 0.03 124 125 126 A A A Frequencies -- 1014.1880 1018.6078 1026.4805 Red. masses -- 3.6462 4.6856 3.2710 Frc consts -- 2.2096 2.8644 2.0307 IR Inten -- 314.8230 14.6752 54.2911 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.02 2 6 0.06 0.01 0.04 0.01 0.00 0.01 -0.03 -0.02 -0.06 3 6 -0.03 0.00 -0.03 -0.01 0.00 -0.01 0.03 0.00 0.03 4 6 0.05 -0.01 0.02 0.01 0.00 0.00 -0.07 0.04 -0.01 5 6 -0.04 0.01 0.01 -0.01 0.00 0.00 0.07 -0.03 -0.03 6 1 -0.04 0.06 -0.10 -0.01 0.01 -0.02 0.03 -0.08 0.13 7 1 0.09 -0.08 -0.05 0.02 -0.02 -0.01 -0.13 0.11 0.12 8 1 -0.09 0.16 -0.03 -0.01 0.03 0.00 0.10 -0.22 0.00 9 1 0.02 0.04 0.04 0.00 0.00 0.01 0.00 0.02 -0.07 10 8 -0.02 0.01 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 11 8 -0.04 -0.03 -0.01 -0.01 0.00 0.00 0.03 -0.01 0.03 12 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 -0.01 0.05 0.02 0.00 0.01 0.00 0.01 -0.03 -0.01 14 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 15 1 -0.03 -0.04 0.05 -0.01 -0.01 0.01 0.07 0.10 -0.10 16 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.03 0.07 0.03 0.00 0.01 0.00 -0.04 0.02 0.05 24 6 -0.07 0.05 0.18 -0.02 0.01 0.01 0.06 0.01 0.21 25 6 0.07 -0.04 -0.07 0.01 0.00 -0.01 0.02 -0.04 -0.04 26 6 0.05 0.04 0.03 0.00 0.01 0.01 0.04 0.02 -0.01 27 6 0.02 -0.04 -0.06 0.00 -0.01 0.00 0.02 0.01 -0.07 28 1 -0.33 0.23 0.09 -0.04 0.03 0.01 -0.26 0.11 0.06 29 1 0.06 0.02 -0.09 0.02 -0.01 -0.01 -0.13 0.19 -0.13 30 1 0.11 0.14 0.15 0.01 0.01 0.01 0.16 0.15 0.17 31 1 0.11 -0.18 -0.20 0.01 -0.02 -0.02 0.08 -0.12 -0.17 32 1 -0.26 0.20 0.12 -0.05 0.03 0.01 0.06 0.02 0.23 33 8 0.04 -0.03 -0.11 0.01 0.00 -0.01 0.03 -0.03 -0.11 34 8 -0.10 -0.02 0.04 -0.01 -0.01 0.01 -0.05 0.04 -0.10 35 8 -0.04 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.00 0.01 36 1 0.08 0.13 -0.01 0.01 0.01 0.00 0.08 0.11 -0.02 37 8 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 0.03 38 1 0.02 -0.01 -0.10 0.00 0.00 -0.01 0.01 0.00 -0.07 39 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.00 40 8 0.02 -0.04 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 41 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.03 0.02 0.14 -0.02 0.00 0.01 0.09 -0.02 -0.07 43 6 0.01 -0.04 0.01 -0.04 0.00 0.00 -0.02 0.00 -0.04 44 6 -0.04 0.01 0.03 -0.01 0.01 -0.02 0.11 0.00 0.00 45 6 0.00 -0.05 0.00 0.02 -0.01 0.00 -0.08 0.00 0.01 46 6 0.19 0.08 -0.10 0.03 0.01 -0.02 -0.11 -0.02 0.09 47 1 -0.01 -0.09 0.13 -0.01 -0.03 0.02 0.08 0.09 -0.06 48 1 -0.15 0.07 0.01 -0.03 0.02 -0.02 0.29 -0.11 0.05 49 1 -0.01 -0.05 0.01 0.01 -0.02 0.00 -0.19 -0.05 -0.02 50 1 0.28 0.05 -0.11 0.04 0.02 -0.02 -0.09 0.08 0.12 51 1 0.01 -0.23 0.04 -0.06 0.05 -0.01 -0.06 0.13 -0.06 52 8 -0.01 0.03 -0.07 0.01 0.00 0.00 0.01 0.00 0.04 53 8 -0.02 0.01 -0.01 0.03 -0.02 0.02 -0.01 0.00 0.01 54 8 0.01 0.00 -0.04 0.00 0.00 0.01 -0.01 0.00 0.04 55 1 0.01 0.00 0.02 0.00 0.01 0.04 0.00 0.01 -0.18 56 8 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.06 57 1 0.00 0.01 0.04 0.00 0.00 -0.03 0.00 0.03 0.19 58 6 0.05 0.00 -0.06 0.01 0.00 -0.01 -0.06 0.00 0.04 59 8 0.00 0.02 0.01 0.00 0.02 0.00 0.00 -0.02 -0.01 60 8 -0.02 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 61 6 -0.01 -0.03 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 62 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 64 1 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 65 6 0.01 0.01 -0.01 -0.07 -0.10 0.12 0.01 -0.01 0.01 66 6 0.01 0.00 0.00 0.03 0.01 0.04 0.01 0.01 0.01 67 6 0.00 0.00 0.01 -0.03 0.02 -0.02 -0.01 0.00 -0.01 68 6 0.00 0.00 -0.01 -0.01 0.01 0.05 0.01 -0.01 0.01 69 6 0.00 -0.01 0.02 0.06 0.02 -0.05 0.00 0.01 -0.02 70 1 0.04 0.04 -0.04 -0.24 -0.49 0.25 0.00 -0.04 0.02 71 1 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.01 72 1 -0.01 -0.01 0.00 -0.01 -0.05 0.00 0.01 -0.01 0.00 73 1 -0.04 -0.02 0.02 0.24 0.20 -0.09 0.02 0.03 -0.03 74 1 0.01 0.00 0.00 0.04 0.01 0.03 0.02 0.00 0.00 75 8 0.00 0.00 0.00 0.00 -0.05 -0.05 -0.01 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 79 1 0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.00 80 8 0.00 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 81 1 -0.01 0.03 0.05 0.02 0.01 -0.01 0.02 0.00 -0.03 82 6 0.00 -0.02 0.00 -0.02 0.21 0.01 -0.01 0.01 0.00 83 8 0.00 -0.02 0.01 0.00 0.26 -0.09 0.00 0.01 0.00 84 8 0.00 0.00 0.01 0.00 -0.01 -0.07 0.00 0.00 -0.01 85 1 -0.01 0.06 -0.02 0.00 0.00 0.00 -0.02 0.06 0.00 86 6 0.00 0.03 -0.01 0.01 -0.32 0.12 0.00 -0.01 0.00 87 1 0.00 0.03 -0.01 0.03 -0.31 0.06 0.00 -0.01 0.00 88 1 0.00 0.03 0.00 -0.04 -0.27 0.05 0.00 -0.01 0.00 89 1 0.00 0.01 0.00 -0.01 -0.10 -0.02 0.00 0.01 -0.01 127 128 129 A A A Frequencies -- 1028.8833 1040.9629 1052.6809 Red. masses -- 2.7423 5.6010 3.0435 Frc consts -- 1.7104 3.5759 1.9871 IR Inten -- 63.2032 372.6693 26.2581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.05 -0.07 -0.04 -0.01 0.01 0.00 2 6 -0.11 0.00 -0.12 0.27 -0.08 -0.06 -0.09 0.00 0.02 3 6 0.04 -0.02 0.07 -0.04 -0.03 0.02 0.04 0.03 -0.03 4 6 -0.13 0.07 -0.03 -0.11 0.08 0.09 0.03 0.00 -0.04 5 6 0.12 -0.05 -0.05 0.13 -0.06 -0.12 -0.03 0.02 0.03 6 1 0.05 -0.22 0.32 -0.07 0.06 -0.02 0.06 -0.02 -0.01 7 1 -0.26 0.25 0.21 -0.15 0.08 0.25 0.03 -0.01 -0.05 8 1 0.25 -0.46 0.05 -0.02 -0.16 -0.17 -0.01 0.04 0.04 9 1 0.03 0.05 -0.14 0.04 0.18 -0.09 -0.04 -0.05 0.03 10 8 0.03 -0.01 -0.02 -0.15 0.10 0.16 0.03 -0.02 -0.03 11 8 0.12 0.07 0.02 -0.11 -0.13 0.06 0.02 -0.04 0.05 12 8 -0.02 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 13 1 0.01 -0.05 -0.03 -0.07 0.15 -0.03 0.05 -0.12 0.00 14 8 -0.01 -0.02 0.03 0.00 0.02 0.01 0.00 -0.02 0.01 15 1 0.13 0.17 -0.19 0.18 0.25 -0.26 -0.04 -0.07 0.07 16 6 -0.04 0.03 0.00 0.03 -0.05 -0.07 0.01 0.00 0.01 17 8 0.00 -0.03 0.00 0.04 0.08 -0.01 -0.01 0.00 0.00 18 8 0.01 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 19 6 0.02 0.02 -0.01 -0.06 -0.07 0.03 0.00 0.01 0.00 20 1 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 21 1 0.02 0.04 -0.01 -0.06 -0.08 0.01 0.00 0.00 0.00 22 1 0.02 0.04 0.00 -0.02 -0.08 0.01 0.00 0.00 0.00 23 6 -0.03 -0.01 0.02 0.06 -0.02 0.10 -0.02 0.01 0.07 24 6 -0.03 0.02 -0.03 0.03 0.00 -0.05 0.02 0.00 0.03 25 6 0.02 -0.01 0.03 -0.07 0.02 0.03 -0.09 0.01 -0.02 26 6 -0.02 -0.03 -0.03 -0.02 -0.08 0.03 0.09 -0.03 0.03 27 6 -0.02 -0.01 -0.01 0.03 0.18 -0.08 0.00 0.04 -0.10 28 1 -0.02 0.01 0.04 0.16 -0.11 0.04 -0.05 0.07 0.10 29 1 0.05 -0.09 0.06 -0.17 0.09 0.00 -0.27 0.21 -0.10 30 1 0.00 -0.02 -0.01 0.08 -0.06 0.04 0.23 0.12 0.23 31 1 -0.03 -0.05 -0.02 0.04 0.14 -0.08 0.06 -0.04 -0.18 32 1 -0.11 0.06 -0.07 0.06 -0.10 -0.16 0.07 -0.09 -0.03 33 8 0.02 0.00 0.01 -0.07 0.00 -0.04 0.00 -0.02 -0.04 34 8 -0.03 -0.02 0.04 -0.01 -0.01 0.02 0.00 0.01 -0.04 35 8 0.01 0.01 -0.01 0.04 0.02 -0.02 0.02 0.01 -0.01 36 1 -0.05 -0.06 0.01 -0.03 -0.05 -0.01 0.01 0.03 -0.02 37 8 0.00 0.00 0.01 0.03 0.00 -0.03 -0.02 0.01 0.03 38 1 0.00 0.01 0.02 -0.01 0.04 0.06 0.06 0.00 -0.18 39 6 0.01 0.01 -0.01 0.02 0.00 -0.04 0.00 0.01 -0.01 40 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 41 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 42 6 -0.03 0.01 0.06 -0.01 -0.01 0.02 -0.04 -0.07 -0.06 43 6 0.00 -0.02 0.02 0.06 0.03 0.01 0.01 0.04 0.08 44 6 -0.05 0.01 0.01 -0.03 -0.03 -0.01 -0.11 -0.03 -0.02 45 6 0.03 -0.02 0.00 0.02 0.03 -0.01 0.11 0.10 0.01 46 6 0.09 0.03 -0.06 0.02 -0.01 -0.01 -0.03 -0.09 0.05 47 1 -0.02 -0.07 0.06 -0.03 -0.05 -0.01 -0.11 -0.08 -0.13 48 1 -0.14 0.06 -0.01 -0.11 0.02 -0.03 -0.20 0.05 -0.09 49 1 0.07 0.00 0.01 0.12 0.07 0.01 0.29 0.15 0.00 50 1 0.12 0.00 -0.07 -0.02 -0.09 -0.02 -0.08 -0.18 0.03 51 1 0.02 -0.11 0.03 0.03 -0.02 0.02 0.08 0.01 0.08 52 8 0.00 0.01 -0.03 -0.03 -0.02 -0.03 -0.01 0.00 0.01 53 8 0.00 0.00 -0.01 -0.03 0.01 0.00 0.02 -0.01 -0.04 54 8 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 -0.03 55 1 0.00 0.00 0.07 0.00 -0.01 0.03 0.00 -0.01 0.25 56 8 0.00 0.01 0.02 0.00 0.00 0.02 0.00 0.00 0.04 57 1 0.00 -0.01 -0.07 0.00 -0.01 -0.03 0.02 -0.08 -0.27 58 6 0.03 0.00 -0.03 0.01 0.01 -0.01 0.01 0.03 0.00 59 8 0.00 0.02 0.01 0.01 0.03 0.00 0.03 0.10 0.00 60 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.02 61 6 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.05 -0.09 -0.02 62 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 0.02 63 1 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.10 -0.01 64 1 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.04 -0.09 0.02 65 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.01 -0.02 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.02 68 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.02 -0.01 69 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.04 0.04 70 1 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.03 0.07 -0.03 71 1 0.00 0.00 0.01 0.01 0.00 0.00 0.02 0.00 0.02 72 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.01 -0.01 73 1 0.00 -0.01 0.01 0.01 0.01 0.00 0.01 -0.06 0.05 74 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 79 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 80 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 81 1 -0.01 0.00 0.03 0.00 -0.01 0.01 -0.03 -0.04 0.02 82 6 0.01 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 85 1 0.01 0.01 -0.01 0.01 -0.06 0.03 0.00 -0.01 0.02 86 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 87 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 88 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 130 131 132 A A A Frequencies -- 1054.7393 1057.9934 1061.7179 Red. masses -- 5.0955 3.4173 5.5941 Frc consts -- 3.3399 2.2537 3.7153 IR Inten -- 232.2420 28.9937 190.6849 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.12 -0.01 -0.03 0.08 0.00 -0.02 0.00 0.02 0.00 3 6 -0.05 -0.03 0.03 -0.04 -0.03 0.03 -0.01 -0.01 0.02 4 6 -0.04 0.01 0.05 -0.03 0.00 0.04 0.00 -0.01 0.00 5 6 0.04 -0.03 -0.04 0.03 -0.02 -0.03 0.00 0.00 0.01 6 1 -0.08 0.04 0.00 -0.06 0.02 0.01 -0.02 0.00 0.02 7 1 -0.04 0.01 0.07 -0.03 0.01 0.05 0.00 0.00 -0.02 8 1 0.02 -0.06 -0.05 0.02 -0.05 -0.03 0.01 -0.01 0.01 9 1 0.06 0.07 -0.03 0.05 0.06 -0.03 0.01 -0.01 0.00 10 8 -0.04 0.03 0.04 -0.03 0.01 0.02 0.01 -0.01 -0.01 11 8 -0.03 0.04 -0.06 -0.01 0.05 -0.06 0.01 0.04 -0.04 12 8 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 13 1 -0.07 0.15 0.00 -0.05 0.12 0.00 -0.01 0.04 0.01 14 8 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 0.01 0.00 15 1 0.06 0.09 -0.09 0.04 0.07 -0.07 0.00 0.00 0.00 16 6 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 17 8 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 18 8 0.00 0.01 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 0.01 0.01 0.00 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 22 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 23 6 -0.02 0.01 -0.08 -0.02 0.01 -0.08 0.02 -0.01 -0.04 24 6 -0.03 -0.01 0.05 -0.02 -0.02 0.09 0.02 -0.01 0.05 25 6 0.10 0.00 -0.02 0.11 0.00 -0.03 0.07 -0.02 0.01 26 6 -0.05 0.05 -0.02 -0.04 0.06 -0.02 -0.05 0.03 -0.05 27 6 0.01 -0.08 0.07 -0.01 -0.09 0.08 -0.01 -0.03 0.08 28 1 -0.10 0.03 -0.07 -0.12 0.05 -0.07 0.00 -0.05 -0.08 29 1 0.25 -0.08 0.02 0.23 -0.02 0.00 0.15 -0.08 0.04 30 1 -0.18 -0.06 -0.15 -0.16 -0.03 -0.14 -0.14 -0.05 -0.15 31 1 -0.03 -0.03 0.13 -0.04 -0.05 0.12 -0.05 0.00 0.13 32 1 -0.05 0.08 0.16 0.00 0.04 0.21 0.00 0.04 0.11 33 8 0.04 0.00 0.02 0.05 0.00 0.01 0.01 0.01 0.01 34 8 0.01 0.01 -0.02 0.01 0.03 -0.07 -0.02 0.02 -0.04 35 8 -0.04 -0.03 0.02 -0.05 -0.03 0.02 -0.02 -0.01 0.01 36 1 0.06 0.07 0.01 0.05 0.11 -0.01 -0.02 0.01 0.00 37 8 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 38 1 -0.04 0.00 0.11 -0.04 -0.01 0.08 -0.04 -0.01 0.11 39 6 -0.01 -0.01 0.02 -0.01 -0.01 0.03 0.00 0.00 0.01 40 8 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 41 8 0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 42 6 -0.14 -0.12 -0.14 0.09 0.05 0.01 -0.01 -0.14 0.02 43 6 -0.19 -0.06 0.07 0.04 0.05 0.03 0.32 0.11 -0.01 44 6 -0.03 0.03 -0.01 -0.08 -0.02 -0.01 0.02 -0.13 -0.03 45 6 0.03 0.02 0.08 0.11 0.06 -0.02 -0.10 0.12 -0.02 46 6 -0.03 -0.03 0.01 -0.06 -0.09 0.06 0.02 -0.02 0.08 47 1 -0.13 -0.25 -0.13 0.03 0.27 -0.02 -0.14 -0.38 -0.15 48 1 0.15 -0.05 -0.01 -0.23 0.09 -0.07 -0.03 -0.08 -0.05 49 1 -0.14 -0.07 0.01 0.35 0.15 -0.01 0.00 0.19 0.02 50 1 -0.01 0.27 0.07 -0.06 -0.33 0.01 0.05 -0.10 0.05 51 1 0.02 0.09 0.04 0.02 -0.04 0.04 0.16 0.02 0.01 52 8 0.12 0.07 0.12 -0.06 -0.03 -0.05 -0.12 -0.04 -0.07 53 8 0.13 -0.05 -0.02 -0.03 0.02 -0.05 -0.14 0.03 0.08 54 8 0.00 0.01 -0.02 0.00 0.00 -0.02 0.00 0.01 0.05 55 1 0.01 0.02 0.18 0.00 -0.01 0.17 -0.01 -0.02 -0.18 56 8 0.01 0.00 -0.05 -0.01 0.00 0.05 0.01 -0.02 -0.01 57 1 0.02 -0.02 -0.10 0.00 -0.06 -0.22 -0.01 0.02 0.04 58 6 0.05 0.01 -0.01 -0.06 0.01 0.03 0.05 0.06 -0.03 59 8 0.04 0.18 -0.02 -0.01 -0.08 0.00 0.05 0.17 0.01 60 8 0.03 0.01 0.04 -0.01 0.00 -0.02 0.02 0.00 0.03 61 6 -0.08 -0.14 -0.04 0.03 0.06 0.02 -0.08 -0.15 -0.04 62 1 0.07 0.09 0.05 -0.03 -0.04 -0.02 0.04 0.03 0.03 63 1 -0.01 -0.16 -0.01 0.00 0.07 0.00 -0.03 -0.17 -0.01 64 1 -0.06 -0.14 0.04 0.03 0.06 -0.02 -0.06 -0.15 0.03 65 6 -0.03 0.04 -0.01 -0.05 -0.02 -0.04 0.10 -0.01 0.05 66 6 -0.01 0.00 0.00 -0.03 -0.02 -0.04 0.05 0.03 0.05 67 6 0.00 0.00 0.00 0.03 0.01 0.03 -0.03 -0.02 -0.04 68 6 0.03 0.03 -0.02 -0.07 0.02 -0.01 0.02 -0.07 0.04 69 6 -0.03 0.02 -0.01 0.07 -0.07 0.07 -0.05 0.05 -0.06 70 1 -0.01 0.08 -0.03 -0.05 0.05 -0.03 0.10 -0.13 0.05 71 1 -0.01 -0.01 0.01 0.04 0.01 0.03 -0.02 0.00 -0.05 72 1 0.03 0.04 0.00 -0.08 -0.02 -0.02 0.07 0.02 0.04 73 1 -0.04 -0.10 0.03 0.08 -0.04 0.06 -0.11 0.16 -0.11 74 1 -0.03 0.00 0.01 -0.03 -0.01 -0.03 0.07 0.01 0.01 75 8 0.02 -0.01 -0.01 0.02 0.02 0.03 -0.04 -0.01 -0.03 76 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 77 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 78 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.01 79 1 -0.02 0.03 -0.01 0.01 -0.04 -0.01 0.00 0.03 0.02 80 8 -0.03 -0.01 0.01 0.04 0.01 -0.02 0.00 0.00 0.00 81 1 0.01 -0.01 -0.04 -0.05 -0.06 0.08 0.07 0.06 -0.10 82 6 0.02 -0.03 0.00 0.04 0.01 0.00 -0.06 0.02 0.00 83 8 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.00 84 8 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 85 1 -0.01 0.01 -0.01 -0.01 0.04 -0.02 -0.01 0.02 -0.01 86 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 0.01 0.00 87 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 88 1 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 89 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 133 134 135 A A A Frequencies -- 1075.0355 1081.7556 1086.8121 Red. masses -- 4.1526 4.0683 6.4434 Frc consts -- 2.8276 2.8049 4.4841 IR Inten -- 152.2411 8.6005 137.2828 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.01 0.02 0.00 -0.03 0.06 0.02 2 6 0.07 0.04 0.00 -0.01 -0.06 -0.02 0.04 -0.11 -0.05 3 6 -0.07 0.00 0.00 0.06 -0.04 0.00 0.09 -0.10 0.01 4 6 -0.04 0.01 0.09 0.03 0.02 -0.08 0.06 0.09 -0.14 5 6 0.05 -0.05 -0.04 -0.04 0.05 0.02 -0.05 0.08 0.00 6 1 -0.09 0.08 -0.05 0.07 -0.11 0.08 0.08 -0.20 0.19 7 1 -0.06 0.03 0.15 0.04 0.01 -0.10 0.05 0.09 -0.14 8 1 0.06 -0.07 -0.04 -0.04 0.01 0.02 -0.01 -0.10 0.04 9 1 0.10 0.12 -0.02 -0.04 -0.06 -0.01 0.02 -0.04 -0.05 10 8 -0.01 -0.01 0.01 -0.03 0.03 0.02 -0.07 0.07 0.05 11 8 -0.03 0.01 -0.02 0.03 0.02 0.01 0.07 0.09 -0.02 12 8 0.04 -0.04 -0.01 -0.04 0.05 0.01 -0.07 0.08 0.02 13 1 -0.05 0.14 0.00 0.03 -0.11 -0.02 0.01 -0.11 -0.05 14 8 0.00 0.03 -0.01 -0.01 -0.04 0.02 -0.03 -0.09 0.05 15 1 0.09 0.14 -0.13 -0.07 -0.11 0.08 -0.08 -0.15 0.08 16 6 -0.03 0.04 0.01 0.04 -0.05 -0.02 0.09 -0.12 -0.06 17 8 -0.04 -0.06 0.02 0.06 0.10 -0.03 0.14 0.21 -0.07 18 8 0.02 0.01 -0.01 -0.03 -0.01 0.02 -0.07 -0.03 0.06 19 6 0.03 0.05 -0.01 -0.05 -0.08 0.02 -0.12 -0.18 0.05 20 1 0.01 0.03 0.00 -0.03 -0.06 0.00 -0.08 -0.14 0.01 21 1 0.02 0.02 0.00 -0.03 -0.03 0.00 -0.06 -0.06 0.00 22 1 0.02 0.04 -0.01 -0.03 -0.06 0.02 -0.07 -0.12 0.05 23 6 -0.08 0.07 -0.06 0.00 -0.02 0.02 -0.11 0.04 -0.08 24 6 -0.05 -0.02 -0.10 -0.02 0.01 0.06 -0.04 -0.03 -0.09 25 6 -0.12 0.08 -0.08 0.06 -0.02 0.01 -0.06 0.06 -0.05 26 6 0.16 0.06 0.12 -0.05 -0.02 -0.03 0.10 0.04 0.06 27 6 -0.03 -0.17 -0.09 0.02 0.04 0.02 0.00 -0.17 -0.04 28 1 -0.14 0.26 0.12 -0.04 -0.04 -0.02 -0.17 0.21 0.08 29 1 -0.14 0.18 -0.12 0.09 -0.03 0.02 0.00 0.06 -0.05 30 1 0.12 0.13 0.22 -0.04 -0.04 -0.07 -0.01 0.03 0.05 31 1 -0.05 -0.11 -0.05 0.03 0.01 0.00 -0.07 -0.07 0.06 32 1 0.05 -0.11 -0.08 -0.04 0.05 0.08 0.02 -0.05 -0.05 33 8 0.06 0.00 0.10 0.01 0.00 -0.04 0.07 0.00 0.12 34 8 0.07 -0.01 0.01 -0.01 0.01 -0.03 0.05 -0.01 0.02 35 8 0.00 -0.02 0.02 -0.01 0.00 0.00 -0.01 -0.02 0.02 36 1 0.05 0.09 -0.02 0.01 0.02 0.00 0.02 0.04 -0.01 37 8 -0.02 0.00 0.03 0.00 0.00 -0.01 -0.01 0.00 0.02 38 1 0.13 0.01 -0.37 -0.05 -0.01 0.13 0.05 -0.02 -0.19 39 6 -0.04 -0.02 0.05 0.01 0.01 -0.01 -0.03 -0.01 0.04 40 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 41 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 42 6 -0.02 0.04 -0.02 0.03 0.05 -0.01 -0.03 -0.01 0.00 43 6 0.05 -0.01 -0.02 -0.01 -0.05 -0.02 0.03 0.04 0.01 44 6 -0.02 0.01 -0.04 -0.09 0.07 -0.06 0.05 -0.05 0.02 45 6 0.02 0.01 -0.01 0.13 0.02 -0.01 -0.08 0.01 0.01 46 6 0.00 -0.03 0.01 -0.01 -0.04 0.01 0.01 0.00 0.00 47 1 -0.02 0.11 -0.01 0.04 0.21 0.02 -0.05 -0.10 -0.03 48 1 -0.08 0.04 -0.04 -0.31 0.18 -0.08 0.19 -0.12 0.03 49 1 0.03 0.02 -0.01 0.26 0.06 -0.01 -0.18 -0.03 0.01 50 1 0.00 -0.09 -0.01 -0.03 -0.18 -0.01 0.06 0.08 0.01 51 1 0.05 0.02 -0.02 0.04 -0.08 -0.02 0.00 0.08 0.01 52 8 -0.02 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 53 8 0.03 -0.03 0.07 0.09 -0.06 0.09 -0.05 0.03 -0.04 54 8 -0.01 0.00 0.03 -0.01 0.00 0.00 0.01 0.00 0.01 55 1 -0.01 -0.01 0.04 -0.02 -0.03 0.25 0.01 0.02 -0.14 56 8 0.00 0.00 0.03 -0.01 0.00 0.05 0.01 0.00 -0.03 57 1 -0.01 -0.01 -0.10 0.01 -0.06 -0.25 0.00 0.03 0.10 58 6 -0.01 -0.01 0.01 -0.03 -0.01 0.02 0.02 0.01 -0.01 59 8 -0.01 -0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 60 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 61 6 0.02 0.03 0.01 0.02 0.03 0.01 -0.01 -0.01 0.00 62 1 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 63 1 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 64 1 0.01 0.03 -0.01 0.01 0.04 -0.01 0.00 -0.02 0.01 65 6 0.05 0.02 0.04 0.06 0.04 0.06 -0.01 -0.02 -0.03 66 6 0.04 0.02 0.05 0.06 0.03 0.07 -0.03 -0.02 -0.03 67 6 -0.04 -0.02 -0.04 -0.06 -0.04 -0.06 0.02 0.02 0.02 68 6 0.07 -0.02 0.02 0.13 -0.01 0.01 -0.06 0.00 0.01 69 6 -0.08 0.07 -0.08 -0.12 0.10 -0.12 0.05 -0.05 0.05 70 1 0.04 -0.07 0.04 0.04 -0.10 0.06 0.00 0.04 -0.03 71 1 -0.05 -0.01 -0.03 -0.08 -0.03 -0.02 0.04 0.02 0.00 72 1 0.10 0.08 0.05 0.17 0.16 0.08 -0.08 -0.07 -0.03 73 1 -0.13 0.04 -0.07 -0.19 0.01 -0.08 0.08 0.01 0.03 74 1 0.05 0.02 0.03 0.07 0.03 0.05 -0.03 -0.01 -0.02 75 8 -0.02 -0.02 -0.04 -0.03 -0.04 -0.06 0.01 0.02 0.03 76 8 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 77 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 78 8 0.01 0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 79 1 -0.01 0.05 0.01 -0.02 0.07 0.02 0.00 -0.02 0.00 80 8 -0.04 -0.01 0.02 -0.08 -0.03 0.03 0.04 0.01 -0.02 81 1 0.06 0.08 -0.09 0.08 0.14 -0.11 -0.03 -0.06 0.03 82 6 -0.04 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 83 8 0.01 -0.02 0.00 0.01 -0.03 0.01 0.00 0.01 0.00 84 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 85 1 0.03 -0.06 0.01 -0.01 0.02 0.00 0.02 -0.04 0.01 86 6 0.00 0.02 -0.01 0.00 0.03 -0.01 0.00 -0.01 0.00 87 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 88 1 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 89 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 1100.2645 1104.8105 1106.3652 Red. masses -- 3.6388 4.4722 3.7178 Frc consts -- 2.5954 3.2162 2.6812 IR Inten -- 23.2319 29.7554 145.4723 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 0.04 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.07 3 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.13 0.11 0.00 4 6 -0.01 -0.01 0.01 0.00 0.01 0.00 0.08 0.20 -0.09 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 6 1 0.01 -0.02 0.00 0.00 0.01 0.00 -0.22 0.27 0.10 7 1 0.00 -0.02 0.01 0.00 0.01 0.00 0.03 0.26 -0.04 8 1 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.32 -0.41 0.17 9 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.05 -0.08 0.10 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.05 -0.07 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 12 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.10 -0.11 -0.03 13 1 0.01 -0.02 0.00 0.00 0.00 0.00 -0.07 0.27 0.09 14 8 0.01 0.01 -0.01 0.00 0.00 0.00 -0.07 -0.13 0.08 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.09 0.05 -0.08 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.05 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 6 0.01 -0.01 0.01 0.00 0.00 0.01 0.05 0.00 0.04 24 6 -0.05 0.03 0.04 -0.01 -0.01 0.00 -0.02 -0.05 -0.01 25 6 -0.01 -0.05 0.02 0.02 0.02 0.00 0.09 0.10 -0.03 26 6 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.03 0.00 27 6 0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 0.05 -0.01 28 1 -0.04 -0.01 -0.01 0.02 -0.01 0.01 0.11 -0.04 0.02 29 1 0.03 -0.15 0.05 0.03 0.04 -0.01 0.11 0.24 -0.07 30 1 0.05 0.01 0.02 -0.02 -0.02 -0.01 -0.14 -0.08 -0.07 31 1 0.02 -0.01 -0.01 0.01 0.01 -0.02 0.00 0.04 -0.04 32 1 -0.12 0.09 0.02 -0.02 -0.01 -0.01 -0.04 -0.06 -0.06 33 8 0.00 -0.01 -0.03 0.00 0.00 -0.01 -0.03 0.00 -0.03 34 8 -0.03 -0.01 0.02 0.01 0.00 0.00 0.01 0.01 0.01 35 8 0.02 0.03 -0.02 -0.01 -0.01 0.01 -0.06 -0.05 0.04 36 1 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.07 0.09 0.02 37 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.00 0.05 0.00 0.00 0.00 0.01 -0.01 -0.03 39 6 0.00 0.01 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 -0.01 0.00 0.00 42 6 -0.14 0.11 -0.14 -0.01 0.00 -0.01 -0.02 0.02 -0.02 43 6 0.02 0.09 0.13 -0.02 -0.01 -0.01 0.01 0.00 0.01 44 6 0.05 -0.11 -0.16 -0.02 0.01 0.03 0.00 -0.01 -0.02 45 6 -0.02 0.06 -0.08 0.00 0.00 0.03 -0.01 0.01 0.01 46 6 0.19 -0.07 0.00 0.00 -0.01 -0.01 0.02 -0.02 0.00 47 1 -0.21 0.25 -0.19 0.00 0.05 0.01 -0.03 0.06 -0.02 48 1 0.24 -0.18 -0.18 0.00 -0.01 0.04 0.05 -0.03 -0.03 49 1 -0.36 -0.10 -0.13 0.01 0.00 0.01 -0.05 -0.01 0.01 50 1 0.25 -0.10 -0.02 0.01 0.00 -0.01 0.04 -0.01 -0.01 51 1 0.02 0.41 0.08 0.01 -0.04 -0.01 0.01 0.05 0.00 52 8 -0.02 -0.05 0.02 0.01 0.01 0.01 0.00 -0.01 0.01 53 8 0.06 -0.02 -0.05 0.02 0.01 0.01 0.00 0.00 0.00 54 8 -0.03 0.02 0.13 0.01 0.00 -0.03 0.00 0.00 0.01 55 1 -0.03 0.02 -0.10 0.01 -0.01 0.05 0.00 0.00 0.01 56 8 -0.02 0.00 0.07 0.01 0.00 -0.02 0.00 0.00 -0.01 57 1 -0.03 -0.01 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 58 6 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 59 8 -0.02 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 60 8 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.02 0.05 0.01 0.00 0.01 0.00 0.00 0.01 0.00 62 1 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 64 1 0.02 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 65 6 -0.02 0.02 -0.01 0.15 -0.08 -0.14 -0.01 0.00 0.01 66 6 -0.01 -0.01 0.00 -0.02 -0.10 0.03 0.00 0.01 0.00 67 6 0.00 0.02 -0.01 -0.09 0.12 -0.18 0.00 -0.01 0.01 68 6 -0.01 0.01 0.01 -0.04 0.06 0.25 0.00 0.00 -0.01 69 6 -0.01 -0.02 0.01 -0.14 -0.19 -0.05 0.00 0.01 0.00 70 1 0.02 0.07 -0.04 0.19 0.10 -0.15 0.00 0.00 0.00 71 1 0.00 0.02 -0.01 -0.06 0.06 -0.25 0.00 -0.01 0.01 72 1 0.01 0.04 0.01 0.03 0.30 0.36 0.00 -0.01 -0.01 73 1 -0.08 -0.04 0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 74 1 0.01 -0.01 -0.01 0.26 -0.03 -0.07 -0.01 0.00 0.00 75 8 0.01 -0.01 -0.01 -0.05 0.12 0.09 0.00 -0.01 -0.01 76 8 0.00 0.00 0.00 -0.03 0.02 0.02 0.00 0.00 0.00 77 1 0.01 0.00 -0.02 0.12 -0.09 -0.23 -0.01 0.01 0.01 78 8 0.01 -0.02 0.00 0.05 -0.09 -0.01 0.00 0.01 0.00 79 1 -0.02 0.04 0.01 -0.14 0.34 0.10 0.01 -0.02 -0.01 80 8 0.00 0.00 0.00 0.07 0.02 -0.04 0.00 0.00 0.00 81 1 0.01 0.00 -0.03 0.11 0.04 -0.11 0.00 0.00 0.00 82 6 0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 85 1 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01 86 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 87 1 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 89 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 1110.3353 1117.5279 1123.3587 Red. masses -- 3.5405 4.1387 4.1553 Frc consts -- 2.5717 3.0453 3.0895 IR Inten -- 69.9615 95.3577 37.7417 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.08 -0.06 -0.03 0.01 -0.01 -0.01 -0.01 0.01 0.00 4 6 -0.03 -0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.14 -0.20 -0.02 0.02 -0.04 0.00 -0.01 0.02 0.00 7 1 -0.03 -0.08 0.05 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.13 0.16 -0.06 -0.02 0.02 -0.01 0.01 -0.01 0.00 9 1 -0.02 0.08 -0.04 0.00 0.02 0.00 0.00 -0.01 0.00 10 8 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.03 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 12 8 -0.06 0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 13 1 0.06 -0.18 -0.04 0.01 -0.03 -0.01 0.00 0.01 0.00 14 8 0.03 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.03 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.04 0.05 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 21 1 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 6 0.03 -0.01 0.07 0.01 0.00 0.01 -0.01 0.00 -0.01 24 6 -0.06 -0.10 -0.04 0.02 -0.04 -0.02 -0.01 0.02 0.01 25 6 0.17 0.21 -0.06 0.05 0.07 -0.02 -0.03 -0.04 0.01 26 6 0.02 -0.07 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.00 27 6 -0.03 0.06 -0.05 -0.02 0.00 -0.01 0.01 0.00 0.00 28 1 0.16 -0.05 0.07 0.07 -0.01 0.02 -0.04 0.01 -0.01 29 1 0.22 0.48 -0.15 0.04 0.18 -0.06 -0.03 -0.11 0.04 30 1 -0.27 -0.15 -0.10 -0.09 -0.04 -0.05 0.05 0.02 0.03 31 1 -0.02 0.03 -0.08 -0.03 0.01 0.00 0.02 0.00 0.00 32 1 -0.10 -0.11 -0.14 0.04 -0.07 -0.04 -0.03 0.05 0.01 33 8 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 0.00 0.00 34 8 0.04 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 35 8 -0.11 -0.11 0.09 -0.04 -0.04 0.03 0.02 0.02 -0.02 36 1 0.12 0.17 0.03 0.04 0.04 0.02 -0.04 -0.03 -0.01 37 8 -0.01 0.01 0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 38 1 0.04 0.02 -0.12 0.02 0.00 -0.06 -0.01 0.00 0.04 39 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.04 0.03 -0.03 0.08 -0.07 0.09 -0.04 0.05 -0.04 43 6 0.04 0.00 0.00 -0.08 0.08 0.08 0.10 -0.02 -0.07 44 6 -0.01 -0.01 -0.01 0.09 -0.02 -0.04 -0.08 -0.01 0.06 45 6 -0.03 0.02 0.07 -0.01 -0.05 -0.16 -0.02 0.05 0.19 46 6 0.02 -0.05 -0.02 -0.04 0.12 0.06 0.03 -0.10 -0.06 47 1 -0.05 0.08 -0.03 0.09 -0.26 0.07 -0.05 0.22 -0.03 48 1 0.13 -0.07 -0.02 -0.18 0.10 -0.03 0.19 -0.11 0.04 49 1 -0.11 -0.01 0.06 0.15 0.04 -0.09 -0.09 0.01 0.14 50 1 0.09 0.00 -0.02 -0.05 0.01 0.04 0.06 -0.03 -0.05 51 1 0.05 0.05 -0.01 -0.20 0.01 0.09 0.14 0.02 -0.07 52 8 0.01 0.00 0.01 -0.05 -0.02 -0.07 0.01 0.00 0.03 53 8 -0.02 0.01 0.01 0.08 -0.02 -0.06 -0.10 0.03 0.03 54 8 0.00 0.00 0.00 -0.01 0.00 0.05 0.02 0.00 -0.06 55 1 0.00 0.00 0.07 -0.01 0.01 -0.35 0.02 -0.01 0.26 56 8 0.02 0.00 -0.04 -0.03 -0.01 0.08 0.04 0.01 -0.11 57 1 0.01 0.01 -0.02 -0.04 0.02 0.13 0.04 0.01 -0.06 58 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.02 0.00 0.01 59 8 -0.01 -0.02 0.00 0.01 0.04 0.00 -0.01 -0.03 0.00 60 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 61 6 0.01 0.01 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.01 62 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 63 1 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 0.02 0.00 64 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.02 -0.01 65 6 0.00 0.00 0.01 -0.06 0.03 0.02 -0.02 0.01 0.04 66 6 0.00 0.01 -0.01 -0.01 -0.07 0.03 -0.02 -0.08 0.01 67 6 0.01 -0.02 0.01 -0.04 0.20 0.00 -0.02 0.25 0.05 68 6 -0.02 -0.02 -0.01 0.12 0.10 -0.05 0.10 0.04 -0.09 69 6 0.01 0.01 0.01 0.03 -0.03 -0.01 0.06 0.01 -0.01 70 1 -0.01 -0.01 0.01 -0.05 0.02 0.01 -0.10 -0.09 0.10 71 1 0.02 -0.01 0.00 -0.10 0.23 0.15 -0.07 0.35 0.23 72 1 -0.02 -0.04 -0.02 0.14 0.06 -0.13 0.13 -0.11 -0.30 73 1 0.01 0.04 0.00 -0.13 -0.29 0.06 -0.07 -0.21 0.04 74 1 -0.03 0.01 0.00 0.12 -0.07 -0.06 0.11 -0.10 -0.10 75 8 0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 -0.02 -0.03 76 8 0.00 0.00 0.00 -0.01 0.03 0.02 -0.01 0.03 0.02 77 1 -0.01 0.01 0.03 0.10 -0.05 -0.17 0.12 -0.07 -0.20 78 8 -0.01 0.01 0.00 0.05 -0.13 -0.01 0.06 -0.15 -0.01 79 1 0.01 -0.03 -0.01 -0.05 0.11 0.06 -0.03 0.05 0.06 80 8 0.01 0.00 0.00 -0.09 -0.04 0.04 -0.09 -0.03 0.05 81 1 0.00 -0.01 0.01 -0.03 0.03 -0.02 -0.04 0.00 -0.03 82 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.02 0.00 83 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 85 1 0.01 -0.05 0.03 0.00 -0.02 0.01 0.00 0.00 -0.01 86 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 88 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 89 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 142 143 144 A A A Frequencies -- 1136.1754 1139.2621 1142.4838 Red. masses -- 4.4801 4.1289 4.7826 Frc consts -- 3.4074 3.1575 3.6780 IR Inten -- 46.2749 93.7317 95.8738 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.02 0.02 2 6 0.02 0.08 0.05 -0.02 -0.02 -0.02 0.05 0.00 0.01 3 6 0.05 -0.12 -0.03 -0.01 0.04 0.01 0.00 -0.07 -0.02 4 6 0.01 0.04 -0.01 -0.01 -0.02 0.00 0.00 0.01 0.04 5 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.01 -0.01 -0.01 6 1 0.07 -0.26 0.09 -0.02 0.08 -0.02 0.01 -0.05 -0.06 7 1 -0.05 0.15 0.10 0.01 -0.05 -0.03 -0.01 0.03 0.08 8 1 0.07 -0.13 0.07 -0.02 0.04 -0.02 0.03 -0.06 0.01 9 1 0.13 0.26 0.02 -0.04 -0.08 -0.01 0.10 0.09 -0.01 10 8 0.02 -0.02 -0.05 0.00 0.00 0.01 -0.01 0.01 -0.01 11 8 0.00 0.02 -0.04 0.00 -0.01 0.02 0.01 0.05 -0.07 12 8 -0.06 0.06 0.02 0.02 -0.02 0.00 -0.02 0.03 0.01 13 1 0.00 -0.06 0.00 0.00 0.01 0.00 -0.02 0.01 0.00 14 8 -0.01 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 15 1 0.02 0.02 -0.03 -0.01 -0.01 0.01 0.03 0.04 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 20 1 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.05 -0.05 0.02 21 1 -0.01 -0.02 0.00 0.01 0.01 0.00 0.02 0.04 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.01 23 6 0.15 -0.03 0.04 -0.06 0.01 -0.01 0.27 -0.03 0.06 24 6 -0.04 0.04 0.05 -0.02 -0.01 -0.01 0.07 0.00 0.01 25 6 -0.10 -0.01 -0.04 0.03 0.01 0.00 0.01 -0.01 0.02 26 6 -0.14 0.03 0.28 0.00 -0.02 -0.03 0.19 0.09 -0.16 27 6 -0.12 -0.06 0.03 0.05 0.03 -0.03 -0.19 -0.11 0.13 28 1 0.10 -0.08 -0.03 -0.06 0.02 0.01 0.33 -0.04 0.05 29 1 0.31 0.01 0.00 0.03 0.02 0.00 -0.35 0.10 -0.05 30 1 -0.10 0.10 0.35 -0.04 -0.03 -0.04 0.38 0.07 -0.18 31 1 -0.04 -0.12 -0.07 0.04 0.04 -0.02 -0.23 -0.16 0.15 32 1 0.06 -0.05 0.07 -0.02 0.01 0.02 0.05 -0.07 -0.13 33 8 -0.05 0.00 -0.09 0.03 0.00 0.02 -0.12 0.01 -0.09 34 8 0.05 -0.01 0.00 0.00 0.00 -0.01 -0.05 0.00 0.01 35 8 0.02 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.01 36 1 0.22 0.20 -0.04 0.00 0.00 0.01 -0.06 -0.09 0.02 37 8 0.14 -0.01 -0.17 -0.01 0.00 0.01 -0.10 -0.02 0.13 38 1 0.14 0.00 -0.15 -0.02 0.01 0.05 -0.01 -0.02 -0.15 39 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.04 0.02 0.02 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 41 8 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.01 -0.03 42 6 0.00 -0.02 -0.02 -0.01 -0.02 -0.04 -0.03 0.01 -0.05 43 6 0.01 -0.04 -0.03 0.03 -0.15 -0.05 0.01 -0.05 -0.03 44 6 0.00 0.02 0.01 0.01 0.06 -0.09 -0.01 0.02 0.01 45 6 0.01 -0.01 -0.05 0.06 -0.02 -0.13 0.03 0.00 -0.04 46 6 -0.02 0.02 0.03 -0.01 0.04 0.04 0.04 0.01 0.00 47 1 -0.01 -0.02 -0.02 -0.01 -0.07 -0.04 -0.03 0.06 -0.04 48 1 -0.06 0.03 0.04 -0.13 0.11 -0.05 -0.06 0.02 0.03 49 1 0.00 -0.01 -0.05 -0.08 -0.08 -0.14 0.01 -0.02 -0.06 50 1 -0.10 0.00 0.04 -0.05 0.08 0.05 -0.04 -0.01 0.00 51 1 0.03 -0.05 -0.03 0.11 -0.17 -0.04 0.06 -0.01 -0.04 52 8 0.02 0.01 0.02 0.05 0.05 0.05 0.03 0.01 0.04 53 8 -0.02 0.01 0.02 -0.04 0.02 0.07 -0.02 0.01 0.02 54 8 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 0.00 -0.01 55 1 0.00 0.00 -0.03 -0.03 -0.01 0.01 0.00 -0.01 0.04 56 8 -0.01 0.00 0.03 -0.03 0.00 0.09 -0.01 0.00 0.03 57 1 -0.01 0.00 0.00 -0.02 -0.03 -0.13 0.00 -0.02 0.02 58 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.02 0.01 59 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 62 1 0.01 0.02 0.01 0.01 0.02 0.00 0.01 0.03 0.01 63 1 0.00 -0.02 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 64 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 65 6 0.01 0.00 0.00 0.04 0.07 0.05 0.01 -0.01 0.00 66 6 -0.01 -0.01 -0.01 -0.10 -0.02 -0.01 -0.01 -0.01 -0.01 67 6 0.01 0.04 0.02 0.04 0.19 0.07 0.00 0.03 0.01 68 6 -0.02 -0.03 0.00 -0.16 -0.16 0.04 -0.01 -0.02 -0.01 69 6 0.00 0.01 -0.01 -0.04 0.06 -0.06 -0.01 0.01 0.00 70 1 -0.01 0.00 0.02 -0.06 0.08 0.12 -0.01 -0.02 0.02 71 1 0.02 0.05 0.00 0.13 0.24 -0.07 0.02 0.04 0.00 72 1 -0.02 -0.09 -0.06 -0.19 -0.46 -0.18 -0.01 -0.06 -0.05 73 1 0.02 0.05 -0.01 0.01 0.31 -0.14 0.01 0.04 -0.01 74 1 -0.01 -0.02 -0.02 -0.14 -0.09 -0.07 0.00 -0.02 -0.02 75 8 0.00 0.00 0.00 0.02 -0.04 -0.01 0.00 0.00 0.01 76 8 0.00 0.00 0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 77 1 0.01 -0.01 -0.02 0.02 -0.03 -0.05 0.01 -0.01 -0.02 78 8 0.00 -0.02 0.00 0.03 -0.09 0.00 0.00 -0.01 0.00 79 1 0.00 -0.01 0.00 -0.02 0.03 0.03 0.00 -0.02 0.00 80 8 0.01 0.01 0.00 0.11 0.05 -0.05 0.01 0.01 0.00 81 1 -0.01 -0.02 0.01 -0.05 -0.11 0.10 0.00 -0.01 0.00 82 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 83 8 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 85 1 -0.04 0.08 0.00 0.01 -0.01 -0.01 -0.02 0.02 0.03 86 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 1147.2206 1148.4689 1156.8516 Red. masses -- 4.0367 4.8893 3.6076 Frc consts -- 3.1302 3.7996 2.8446 IR Inten -- 202.9925 379.5046 229.1951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.01 0.02 0.01 0.00 0.00 0.00 2 6 -0.07 -0.08 -0.15 0.00 0.00 -0.01 -0.01 -0.01 0.00 3 6 -0.08 0.19 0.08 -0.01 0.00 0.01 0.00 0.01 0.00 4 6 -0.05 -0.17 0.05 -0.01 -0.02 0.01 0.00 0.01 0.00 5 6 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.14 0.33 0.05 -0.01 0.02 0.00 0.00 0.01 -0.01 7 1 0.01 -0.31 -0.02 -0.01 -0.02 0.03 0.01 0.00 -0.01 8 1 -0.06 0.15 -0.10 0.01 -0.01 0.00 0.00 0.01 -0.01 9 1 -0.03 -0.25 -0.13 0.03 0.01 -0.02 -0.01 -0.02 0.00 10 8 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.09 0.05 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 12 8 0.09 -0.09 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.14 0.03 -0.01 0.02 0.01 0.01 -0.01 0.00 14 8 0.05 0.08 -0.04 0.01 0.01 -0.01 0.00 0.00 0.00 15 1 -0.07 -0.05 0.09 0.00 0.00 0.00 0.01 0.01 -0.01 16 6 -0.05 0.01 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.09 0.09 -0.04 0.02 0.02 -0.01 0.00 0.00 0.00 18 8 -0.03 -0.04 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 19 6 -0.02 -0.11 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.00 20 1 -0.25 -0.26 0.10 -0.05 -0.05 0.02 0.01 0.01 0.00 21 1 0.12 0.26 0.02 0.03 0.05 0.00 0.00 -0.01 0.00 22 1 0.00 0.16 0.07 0.00 0.04 0.01 0.00 0.00 0.00 23 6 0.07 -0.01 0.04 0.06 -0.01 0.01 -0.01 0.00 0.00 24 6 -0.02 0.00 0.01 0.03 0.01 0.00 -0.02 0.00 0.00 25 6 -0.01 0.02 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 26 6 -0.03 -0.01 0.09 0.00 0.02 0.02 0.00 -0.01 0.00 27 6 -0.07 -0.03 0.00 -0.05 -0.03 0.03 0.00 0.01 0.00 28 1 0.09 -0.04 0.02 0.07 -0.02 0.00 -0.02 0.00 0.00 29 1 0.10 0.11 -0.03 -0.05 0.01 0.00 0.02 -0.01 0.00 30 1 0.00 0.05 0.16 0.08 0.05 0.05 -0.02 -0.01 -0.01 31 1 -0.07 -0.12 -0.03 -0.04 -0.06 0.01 0.01 0.01 -0.01 32 1 0.01 -0.04 -0.02 0.04 -0.01 -0.02 -0.04 0.01 0.01 33 8 -0.03 0.00 -0.05 -0.03 0.00 -0.03 0.01 0.00 0.00 34 8 0.02 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 35 8 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 36 1 0.09 0.09 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 37 8 0.04 0.00 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 38 1 0.07 0.02 -0.10 0.02 0.00 -0.03 0.00 0.00 0.00 39 6 0.00 0.01 0.00 -0.01 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 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 42 6 -0.01 0.00 -0.01 0.08 0.00 0.14 -0.05 0.01 -0.08 43 6 0.01 0.00 -0.01 -0.05 0.08 0.11 -0.04 0.14 -0.07 44 6 0.00 0.00 0.02 0.00 -0.02 -0.11 -0.03 -0.04 0.28 45 6 0.00 0.00 -0.02 -0.03 -0.01 0.23 -0.05 0.03 -0.08 46 6 0.01 0.01 0.01 -0.06 -0.04 -0.07 0.07 -0.01 0.03 47 1 -0.01 0.00 -0.01 0.11 -0.07 0.15 -0.06 0.16 -0.07 48 1 -0.02 0.00 0.04 0.21 -0.02 -0.26 -0.22 -0.06 0.43 49 1 0.00 0.00 -0.03 0.01 0.07 0.32 0.27 0.09 -0.16 50 1 -0.01 0.00 0.01 -0.02 -0.05 -0.07 0.12 -0.11 0.00 51 1 0.02 0.01 -0.01 -0.19 0.00 0.13 -0.12 0.33 -0.10 52 8 0.00 0.00 0.01 -0.06 -0.03 -0.11 -0.01 -0.05 0.03 53 8 -0.01 0.00 0.00 0.11 -0.04 -0.02 0.06 -0.04 0.02 54 8 0.00 0.00 -0.01 -0.01 0.02 0.04 0.05 -0.02 -0.14 55 1 0.00 0.00 -0.04 -0.01 0.01 0.17 0.06 0.01 -0.25 56 8 0.00 0.00 0.01 0.03 0.02 -0.13 0.00 -0.02 0.03 57 1 0.00 0.00 0.01 0.04 0.02 0.00 -0.01 0.02 0.21 58 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 -0.01 0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 60 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 61 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 62 1 0.01 0.01 0.00 -0.04 -0.08 -0.02 0.02 0.03 0.00 63 1 0.00 -0.01 0.00 -0.01 0.04 -0.01 0.01 -0.01 0.01 64 1 0.00 -0.01 0.00 0.00 0.03 -0.02 0.00 -0.02 0.01 65 6 0.00 -0.02 -0.01 -0.05 0.15 0.11 -0.02 0.09 0.07 66 6 0.01 0.00 -0.01 -0.07 0.05 0.06 -0.06 0.04 0.05 67 6 0.00 -0.02 0.00 0.00 0.06 -0.04 0.00 0.04 -0.02 68 6 0.02 0.01 -0.02 -0.11 -0.04 0.12 -0.05 -0.01 0.06 69 6 0.00 0.00 0.01 0.00 -0.02 -0.08 0.01 -0.01 -0.07 70 1 0.01 -0.03 -0.02 -0.05 0.18 0.09 -0.10 0.03 0.12 71 1 -0.01 -0.01 0.03 0.05 0.00 -0.17 0.03 0.00 -0.09 72 1 0.03 0.03 -0.02 -0.16 -0.05 0.20 -0.06 0.00 0.08 73 1 0.01 -0.03 0.02 -0.07 0.09 -0.12 0.08 0.02 -0.06 74 1 0.03 0.00 0.00 -0.19 0.00 0.08 -0.16 0.02 0.09 75 8 0.00 0.01 0.01 0.03 -0.09 -0.08 0.02 -0.06 -0.05 76 8 -0.01 0.00 0.00 0.04 -0.04 -0.03 0.04 -0.04 -0.04 77 1 0.00 0.00 0.00 -0.04 0.01 0.06 -0.04 0.01 0.07 78 8 0.00 0.01 0.00 0.01 -0.03 -0.01 0.01 -0.02 -0.01 79 1 0.01 -0.02 -0.01 -0.07 0.16 0.05 -0.05 0.12 0.03 80 8 -0.02 -0.01 0.01 0.09 0.03 -0.05 0.04 0.01 -0.02 81 1 0.00 0.01 -0.02 -0.03 -0.03 0.13 0.01 -0.03 0.00 82 6 0.00 0.00 0.00 0.01 0.03 0.01 0.00 0.03 0.01 83 8 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 85 1 -0.01 0.03 -0.01 -0.01 0.00 0.01 0.00 0.01 0.00 86 6 0.00 -0.01 0.00 -0.01 0.04 -0.03 0.00 0.02 -0.02 87 1 0.00 -0.01 0.00 -0.01 0.06 0.00 -0.01 0.02 0.00 88 1 0.00 0.00 0.00 0.02 0.03 0.01 0.01 0.02 0.00 89 1 0.00 0.01 -0.01 0.01 -0.07 0.04 0.01 -0.05 0.03 148 149 150 A A A Frequencies -- 1158.2399 1160.9195 1163.7844 Red. masses -- 3.2327 2.4827 4.0730 Frc consts -- 2.5551 1.9714 3.2502 IR Inten -- 14.5430 105.3174 121.1858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.02 0.03 -0.05 -0.06 0.00 0.00 0.00 2 6 0.10 0.20 -0.03 0.05 0.03 -0.09 0.00 0.00 0.00 3 6 0.04 -0.09 0.13 -0.02 0.07 0.18 0.00 0.00 0.01 4 6 -0.04 -0.14 -0.05 -0.03 -0.01 -0.15 0.00 0.00 -0.01 5 6 -0.02 0.06 0.04 -0.03 0.05 0.02 0.00 0.00 0.00 6 1 0.00 -0.19 0.43 -0.07 -0.02 0.47 0.00 0.00 0.02 7 1 -0.13 0.00 0.12 0.04 -0.05 -0.36 0.00 0.00 -0.02 8 1 0.12 -0.21 0.14 -0.12 0.11 -0.03 -0.01 0.01 0.00 9 1 0.17 0.45 -0.09 0.00 0.09 -0.10 0.00 0.00 0.00 10 8 0.07 -0.07 -0.06 -0.04 0.01 0.07 0.00 0.00 0.00 11 8 -0.12 -0.09 0.00 0.01 0.01 0.01 0.00 0.00 0.00 12 8 -0.03 0.01 0.00 0.04 -0.04 -0.02 0.00 0.00 0.00 13 1 -0.10 0.16 0.01 0.01 0.03 0.00 0.00 0.00 0.00 14 8 0.05 0.05 -0.04 0.01 -0.02 0.01 0.00 0.00 0.00 15 1 -0.14 -0.16 0.16 -0.14 -0.19 0.16 0.00 -0.01 0.00 16 6 -0.03 0.00 0.03 0.07 -0.03 -0.04 0.00 0.00 0.00 17 8 0.05 0.04 -0.02 -0.07 -0.06 0.02 0.00 0.00 0.00 18 8 -0.01 -0.03 0.01 0.01 0.03 -0.01 0.00 0.00 0.00 19 6 0.00 -0.06 -0.02 0.00 0.09 0.05 0.00 0.01 0.00 20 1 -0.16 -0.17 0.07 0.27 0.30 -0.14 0.02 0.02 -0.01 21 1 0.08 0.16 0.03 -0.13 -0.27 -0.06 -0.01 -0.02 0.00 22 1 0.02 0.13 0.04 -0.06 -0.26 -0.06 0.00 -0.02 0.00 23 6 -0.03 0.01 -0.02 0.04 0.00 0.01 0.01 0.00 0.00 24 6 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 25 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 26 6 0.02 0.00 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 27 6 0.03 0.04 -0.04 -0.04 -0.03 0.01 -0.01 0.00 0.00 28 1 -0.01 0.02 0.00 0.05 0.00 0.01 0.00 0.00 0.00 29 1 -0.07 0.03 -0.02 -0.02 0.04 -0.01 -0.01 -0.01 0.00 30 1 0.05 0.00 -0.03 0.01 0.03 0.03 0.02 0.01 0.01 31 1 0.03 0.05 -0.03 -0.08 -0.08 0.03 0.00 -0.01 0.00 32 1 -0.01 0.00 -0.02 0.04 -0.03 -0.03 -0.01 0.00 0.00 33 8 0.01 0.00 0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 -0.02 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 -0.02 -0.01 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 37 8 -0.02 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 38 1 -0.04 0.01 0.07 0.03 -0.02 -0.07 0.00 0.00 0.00 39 6 0.00 -0.01 0.00 0.00 -0.01 0.01 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 0.01 0.03 43 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.06 0.12 0.05 44 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.04 0.05 45 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 0.01 0.06 46 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.02 -0.01 47 1 0.00 0.01 0.00 0.00 0.01 0.00 0.03 0.04 0.05 48 1 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.05 0.00 0.02 49 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.17 0.10 0.08 50 1 0.02 0.00 0.00 -0.01 -0.01 0.00 0.06 -0.11 -0.04 51 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.11 0.13 0.05 52 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.05 -0.05 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.16 -0.08 0.02 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 55 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.02 -0.07 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 57 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.02 0.10 58 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 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 -0.01 -0.02 0.00 63 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 65 6 0.00 0.00 0.00 0.00 0.01 0.01 0.10 -0.09 -0.11 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.09 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 0.12 68 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.14 -0.10 69 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.16 -0.02 70 1 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.00 -0.06 71 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.12 0.16 0.02 72 1 0.00 -0.01 -0.01 0.00 0.01 0.02 0.04 -0.36 -0.40 73 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.05 0.38 -0.08 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.08 -0.16 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.07 0.08 76 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.03 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.06 78 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 79 1 0.00 0.00 0.00 0.00 0.01 0.00 0.09 -0.25 -0.05 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 -0.03 82 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.09 -0.02 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.08 0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 85 1 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.06 151 152 153 A A A Frequencies -- 1182.3774 1182.7046 1183.5861 Red. masses -- 1.2909 1.2774 1.2740 Frc consts -- 1.0633 1.0528 1.0516 IR Inten -- 8.1758 0.6154 0.5223 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 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 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 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 0.01 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.01 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.01 0.01 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 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.02 -0.01 0.05 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 0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.31 0.25 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.17 -0.29 0.35 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.52 0.52 -0.08 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 0.01 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 0.01 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 0.01 0.00 0.00 31 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 -0.01 -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 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 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 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 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 -0.05 0.01 0.04 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.03 -0.08 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.04 0.18 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 -0.51 -0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.63 0.22 65 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.14 0.00 -0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.16 -0.60 0.27 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.17 0.59 -0.24 0.00 0.00 0.00 89 1 0.00 0.00 0.00 -0.28 0.02 0.02 0.00 0.00 0.00 154 155 156 A A A Frequencies -- 1194.1405 1197.6737 1203.3159 Red. masses -- 3.6281 2.9200 1.5596 Frc consts -- 3.0482 2.4678 1.3305 IR Inten -- 188.8666 35.3147 48.8624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.07 -0.08 -0.04 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.02 0.00 3 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.05 4 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.07 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 6 1 0.02 0.00 -0.05 0.00 0.00 0.01 0.07 -0.19 0.10 7 1 -0.01 0.01 0.03 0.00 0.00 -0.01 0.13 -0.11 -0.35 8 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.12 0.20 -0.07 9 1 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.04 0.00 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 0.02 11 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 13 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.11 -0.21 -0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 15 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.07 0.08 -0.08 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 0.02 17 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.02 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 19 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.09 -0.06 -0.04 20 1 -0.05 -0.03 0.01 0.01 0.00 0.00 -0.39 -0.23 0.07 21 1 0.03 0.06 -0.01 0.00 -0.01 0.00 0.28 0.49 -0.06 22 1 -0.03 0.01 0.02 0.00 0.00 0.00 -0.20 0.14 0.12 23 6 -0.05 0.03 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 24 6 0.30 -0.07 0.01 -0.07 0.01 0.00 0.00 0.00 0.00 25 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.03 0.02 0.06 0.01 -0.01 -0.01 0.00 0.00 0.00 27 6 0.03 -0.04 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 28 1 0.12 -0.04 -0.04 -0.03 0.01 0.01 0.00 0.00 0.00 29 1 -0.03 0.27 -0.10 0.01 -0.07 0.03 0.00 0.01 0.00 30 1 -0.37 0.01 0.06 0.07 0.00 -0.01 0.02 0.00 -0.01 31 1 -0.04 0.03 0.08 0.01 0.00 -0.02 -0.01 0.00 0.01 32 1 0.27 -0.20 -0.20 -0.06 0.05 0.05 0.00 0.00 0.00 33 8 -0.04 0.02 0.08 0.01 0.00 -0.02 0.00 0.00 0.00 34 8 -0.23 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 35 8 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.05 0.02 0.02 -0.02 -0.01 0.00 0.01 0.01 0.00 37 8 0.03 0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 38 1 0.06 0.00 -0.11 -0.01 0.00 0.02 -0.01 0.00 0.02 39 6 0.03 -0.07 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 40 8 -0.04 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 41 8 0.04 0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 42 6 -0.01 0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 43 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 44 6 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 45 6 0.02 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 46 6 0.09 0.00 -0.04 -0.02 0.00 0.01 0.00 0.00 0.00 47 1 0.01 0.08 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 48 1 -0.03 0.02 -0.01 0.00 -0.02 0.05 0.00 0.00 0.00 49 1 0.06 0.02 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 50 1 0.04 -0.06 -0.05 -0.01 0.02 0.02 0.00 0.00 0.00 51 1 -0.02 0.05 -0.01 -0.07 0.06 -0.01 0.00 0.00 0.00 52 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 54 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 55 1 0.00 0.00 0.09 0.01 0.02 -0.01 0.00 0.00 0.00 56 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 -0.02 0.09 0.00 0.01 -0.01 0.00 0.00 0.00 58 6 -0.01 -0.02 0.01 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.03 0.07 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 63 1 0.00 -0.05 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 64 1 0.00 -0.01 0.03 0.00 0.01 0.00 0.00 0.00 0.00 65 6 0.00 0.02 0.02 -0.03 0.07 0.08 0.00 0.00 0.00 66 6 0.05 -0.04 -0.04 0.16 -0.13 -0.12 0.00 0.00 0.00 67 6 0.00 -0.01 0.00 -0.01 -0.05 -0.01 0.00 0.00 0.00 68 6 -0.02 -0.01 0.01 -0.06 -0.03 0.03 0.00 0.00 0.00 69 6 0.01 0.01 -0.01 0.04 0.02 -0.03 0.00 0.00 0.00 70 1 0.00 -0.01 0.02 0.03 -0.03 0.04 0.00 0.00 0.00 71 1 0.00 0.01 0.00 -0.03 0.02 0.03 0.00 0.00 0.00 72 1 -0.05 0.00 0.07 -0.18 0.01 0.27 0.00 0.00 0.00 73 1 -0.04 0.00 -0.01 -0.09 -0.04 -0.02 0.00 0.00 0.00 74 1 0.14 -0.06 -0.13 0.48 -0.19 -0.45 0.00 0.00 0.00 75 8 -0.01 -0.01 -0.02 -0.02 -0.04 -0.06 0.00 0.00 0.00 76 8 -0.03 0.04 0.04 -0.11 0.13 0.13 0.00 0.00 0.00 77 1 0.04 -0.02 -0.10 0.13 -0.07 -0.32 0.00 0.00 0.00 78 8 0.00 0.01 0.01 -0.01 0.03 0.02 0.00 0.00 0.00 79 1 0.02 -0.05 -0.01 0.06 -0.15 -0.04 0.00 0.00 0.00 80 8 0.01 0.00 -0.01 0.05 0.01 -0.02 0.00 0.00 0.00 81 1 -0.02 -0.02 0.04 -0.06 -0.07 0.11 0.00 0.00 0.00 82 6 0.00 0.01 0.00 0.00 0.04 0.01 0.00 0.00 0.00 83 8 0.00 -0.01 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 85 1 -0.18 0.44 -0.10 0.05 -0.12 0.03 0.01 -0.02 0.01 86 6 0.00 0.01 -0.01 0.00 0.02 -0.03 0.00 0.00 0.00 87 1 -0.01 0.01 0.01 -0.02 0.05 0.02 0.00 0.00 0.00 88 1 0.00 0.02 0.00 0.02 0.05 0.01 0.00 0.00 0.00 89 1 0.00 -0.03 0.02 0.00 -0.11 0.05 0.00 0.00 0.00 157 158 159 A A A Frequencies -- 1211.2808 1218.7819 1223.9132 Red. masses -- 1.6871 1.4796 1.2662 Frc consts -- 1.4584 1.2949 1.1175 IR Inten -- 19.6688 3.1823 90.1298 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 -0.01 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 -0.01 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 0.01 0.01 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 0.01 0.00 24 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.01 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 28 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.03 0.01 29 1 0.00 0.00 0.00 0.01 -0.04 0.01 0.01 0.08 -0.02 30 1 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.13 0.01 0.00 31 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.03 32 1 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.02 -0.04 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 0.02 0.00 0.00 0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 36 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.06 0.08 -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 0.00 0.00 0.00 -0.03 0.00 0.07 39 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.00 40 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 41 8 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.01 42 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 43 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 47 1 0.01 0.01 0.01 0.05 0.12 0.05 0.00 -0.03 0.00 48 1 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 0.00 0.00 49 1 -0.01 0.00 0.01 0.02 0.02 0.03 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.01 -0.04 -0.01 0.00 0.00 0.00 51 1 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 52 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 53 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 57 1 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 58 6 0.00 -0.01 0.00 -0.02 -0.05 0.01 0.00 0.01 -0.01 59 8 0.00 0.00 0.00 0.06 -0.02 0.08 0.01 -0.01 0.01 60 8 0.00 0.00 0.00 -0.02 0.01 -0.03 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.08 0.06 -0.11 -0.01 0.01 -0.02 62 1 0.01 0.02 0.00 0.28 0.63 0.12 0.04 0.09 0.01 63 1 0.00 -0.01 0.00 0.10 -0.44 0.10 0.02 -0.07 0.02 64 1 0.00 -0.01 0.01 -0.03 -0.33 0.26 0.00 -0.06 0.04 65 6 0.04 -0.02 -0.04 0.00 0.01 0.01 0.00 -0.02 -0.02 66 6 -0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.02 0.05 67 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 68 6 0.01 0.01 0.00 0.00 0.01 0.01 -0.02 -0.04 -0.06 69 6 -0.03 -0.01 0.03 0.00 -0.01 0.00 0.00 0.05 0.02 70 1 -0.13 -0.35 0.10 0.00 0.03 0.00 0.02 -0.05 -0.04 71 1 0.06 -0.01 -0.08 0.06 0.02 -0.11 -0.29 -0.09 0.53 72 1 0.06 -0.04 -0.13 0.03 0.01 -0.03 -0.17 -0.04 0.20 73 1 -0.01 0.04 0.02 0.00 -0.01 -0.01 0.01 0.02 0.03 74 1 -0.06 0.01 0.04 -0.03 -0.01 0.00 0.15 0.06 0.00 75 8 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.02 0.00 76 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 77 1 -0.02 0.02 0.05 -0.01 0.01 0.02 0.07 -0.07 -0.13 78 8 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.02 79 1 0.03 -0.09 -0.02 0.04 -0.10 -0.03 -0.17 0.47 0.12 80 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.02 -0.01 81 1 0.05 0.04 -0.06 0.03 0.02 -0.04 -0.15 -0.13 0.16 82 6 -0.01 0.15 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 83 8 0.01 -0.05 0.06 0.00 0.00 0.00 0.00 0.02 0.02 84 8 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 85 1 0.01 -0.02 0.00 -0.03 0.07 -0.02 -0.08 0.19 -0.04 86 6 -0.01 -0.02 -0.13 0.00 0.00 0.01 0.00 -0.02 -0.02 87 1 -0.09 0.31 0.15 0.00 -0.02 -0.01 -0.01 0.07 0.03 88 1 0.12 0.33 0.12 -0.01 -0.02 -0.01 0.02 0.07 0.03 89 1 0.00 -0.63 0.27 0.00 0.03 -0.01 0.00 -0.11 0.04 160 161 162 A A A Frequencies -- 1227.2062 1231.8276 1234.6736 Red. masses -- 1.3503 1.5227 2.3668 Frc consts -- 1.1982 1.3613 2.1257 IR Inten -- 77.3439 20.8235 162.0397 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 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 7 1 0.01 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 -0.03 -0.02 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 -0.01 0.00 0.01 -0.01 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 -0.01 -0.01 -0.01 0.01 0.02 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 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 16 6 -0.01 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 0.02 0.02 -0.01 0.02 0.02 -0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 22 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.01 -0.01 -0.02 -0.04 -0.04 0.00 0.00 0.00 24 6 -0.04 0.03 -0.04 0.05 0.02 -0.01 -0.01 0.00 0.00 25 6 0.00 -0.02 0.05 0.00 -0.04 0.04 0.00 0.00 0.00 26 6 -0.03 -0.01 -0.03 -0.04 0.01 0.00 0.00 0.00 0.00 27 6 0.00 0.01 0.04 0.02 -0.01 0.02 0.00 0.00 0.00 28 1 -0.05 0.06 0.02 -0.03 -0.07 -0.08 0.00 0.01 0.01 29 1 0.03 0.36 -0.08 0.00 0.41 -0.12 0.00 -0.02 0.01 30 1 0.45 0.05 0.03 0.24 0.07 0.07 0.00 0.00 0.00 31 1 0.06 -0.10 -0.07 -0.01 -0.04 0.05 0.00 0.00 -0.01 32 1 -0.01 -0.06 -0.15 0.08 -0.07 -0.08 -0.01 0.01 0.00 33 8 0.00 -0.01 0.01 0.00 0.00 0.03 0.00 0.00 0.00 34 8 0.03 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 0.00 35 8 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 36 1 0.26 0.33 -0.09 0.24 0.30 -0.08 -0.01 -0.01 0.00 37 8 -0.01 -0.01 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 38 1 -0.11 -0.01 0.26 -0.09 -0.01 0.23 0.00 0.00 -0.01 39 6 0.03 -0.09 0.00 -0.04 0.12 0.01 0.00 -0.01 0.00 40 8 -0.04 0.01 -0.03 0.05 -0.01 0.04 -0.01 0.00 0.00 41 8 0.03 0.01 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 42 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 44 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 46 6 -0.01 0.00 0.00 0.02 0.01 -0.01 0.00 -0.01 0.00 47 1 0.00 -0.06 0.00 0.01 0.00 0.01 0.01 0.00 0.01 48 1 0.00 -0.01 0.02 0.01 -0.01 0.01 -0.03 0.02 -0.01 49 1 -0.04 -0.01 0.00 -0.03 -0.02 0.00 -0.02 0.00 0.02 50 1 -0.01 0.02 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 51 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.02 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.01 0.02 -0.06 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 -0.05 0.01 -0.01 -0.02 0.00 0.00 -0.03 58 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 59 8 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 61 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 62 1 -0.03 -0.06 -0.01 0.03 0.08 0.01 0.00 0.00 0.00 63 1 -0.01 0.03 -0.01 0.02 -0.05 0.01 0.00 0.00 0.00 64 1 0.00 0.02 -0.03 0.00 -0.03 0.04 0.00 0.00 0.00 65 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.05 0.01 -0.08 66 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 67 6 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 68 6 0.01 0.02 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 69 6 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.00 0.05 70 1 -0.01 0.02 0.01 -0.01 -0.03 0.00 -0.22 -0.55 0.13 71 1 0.11 0.03 -0.19 -0.03 -0.01 0.06 -0.06 -0.07 0.11 72 1 0.06 0.02 -0.07 -0.02 -0.01 0.02 -0.03 -0.08 -0.04 73 1 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.04 0.02 0.04 74 1 -0.05 -0.02 0.00 0.01 0.01 0.00 0.04 0.03 0.02 75 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.03 76 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.03 0.03 0.05 0.01 -0.01 -0.02 0.02 -0.01 -0.03 78 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 79 1 0.06 -0.17 -0.04 -0.02 0.05 0.01 -0.03 0.09 0.02 80 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 81 1 0.05 0.05 -0.05 -0.01 -0.02 0.01 -0.01 -0.02 0.01 82 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.19 0.08 83 8 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.15 -0.11 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 85 1 -0.16 0.39 -0.08 0.25 -0.60 0.10 -0.03 0.06 -0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.10 0.07 87 1 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.03 -0.36 -0.15 88 1 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.07 -0.37 -0.13 89 1 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 0.37 -0.12 163 164 165 A A A Frequencies -- 1238.4071 1255.0509 1263.7337 Red. masses -- 1.2381 1.3401 1.3044 Frc consts -- 1.1187 1.2437 1.2274 IR Inten -- 13.3431 27.4118 22.1945 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.03 -0.02 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.03 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.10 0.25 0.02 0.00 -0.03 0.04 0.00 0.00 0.00 7 1 -0.25 0.53 0.29 -0.01 0.01 0.02 0.00 0.00 0.00 8 1 -0.12 0.09 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.06 -0.04 0.02 0.01 0.02 0.00 0.00 0.00 0.00 10 8 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 12 8 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.17 0.32 0.05 0.02 -0.04 0.00 0.00 0.00 0.00 14 8 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.24 -0.31 0.28 -0.01 -0.01 0.01 0.00 0.00 0.00 16 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.16 -0.11 0.05 0.01 0.01 -0.01 0.00 0.00 0.00 21 1 0.09 0.14 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.06 0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.03 -0.02 0.04 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.03 0.03 0.01 0.00 0.00 25 6 0.00 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.03 0.02 -0.02 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.03 -0.05 -0.11 0.00 0.00 0.00 28 1 -0.01 0.01 0.01 -0.02 0.19 0.22 0.01 -0.01 0.00 29 1 0.01 0.00 0.00 0.44 -0.10 0.10 0.00 0.00 0.00 30 1 0.02 0.00 0.00 -0.02 -0.12 -0.21 -0.03 0.00 0.00 31 1 -0.02 -0.02 0.01 -0.27 0.51 0.38 0.01 -0.01 -0.01 32 1 0.00 0.00 0.00 0.07 -0.07 -0.02 0.02 0.00 0.02 33 8 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 36 1 0.01 0.01 0.00 0.18 0.21 -0.06 0.01 -0.01 0.01 37 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.08 0.00 0.18 0.01 0.00 -0.03 39 6 0.00 -0.01 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.04 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 0.02 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.05 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.07 46 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 0.02 0.00 47 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.13 0.03 48 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.59 -0.25 -0.01 49 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.13 -0.20 -0.28 50 1 0.00 0.00 0.00 -0.05 -0.04 0.00 -0.10 0.22 0.06 51 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.09 0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.03 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.04 55 1 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 0.56 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 57 1 0.00 0.00 0.00 0.00 0.01 0.03 0.00 -0.02 -0.04 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 62 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 63 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.03 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 73 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 -0.01 74 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 82 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.01 -0.01 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 166 167 168 A A A Frequencies -- 1274.4641 1281.1498 1285.7902 Red. masses -- 1.1771 1.3050 1.3148 Frc consts -- 1.1264 1.2620 1.2807 IR Inten -- 54.5859 48.0733 71.5332 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 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.04 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.02 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.33 -0.09 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.55 -0.17 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 -0.07 9 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.15 -0.06 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.25 -0.46 -0.09 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 -0.26 0.25 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 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 0.00 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.05 -0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 23 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.03 0.00 -0.01 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 0.01 0.00 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 27 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.02 -0.01 29 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 0.00 -0.01 30 1 0.06 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 31 1 0.02 -0.04 -0.04 0.00 0.00 0.00 0.04 0.03 -0.03 32 1 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 33 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.01 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 -0.01 0.00 0.00 0.00 -0.03 -0.04 0.01 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 0.03 0.00 0.00 0.00 -0.02 0.01 0.04 39 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.03 -0.03 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 46 6 0.03 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 47 1 -0.07 -0.06 -0.09 -0.02 -0.01 -0.02 0.00 -0.03 -0.01 48 1 0.20 0.08 -0.24 -0.08 0.02 0.03 0.00 0.00 0.00 49 1 0.43 0.15 0.03 -0.02 0.01 0.03 0.01 0.00 0.00 50 1 0.01 -0.42 -0.07 0.00 0.00 0.00 0.00 -0.01 0.00 51 1 0.03 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 52 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 53 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 54 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 -0.01 0.34 0.00 0.00 -0.08 0.00 0.00 0.00 56 8 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.04 0.10 0.57 0.00 0.00 -0.03 0.00 0.00 0.01 58 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 60 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 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 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 64 1 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 65 6 0.00 0.00 -0.01 0.00 -0.04 -0.05 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 6 0.00 0.00 0.00 -0.03 0.02 -0.05 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 69 6 0.01 0.01 0.00 0.06 0.10 -0.01 0.00 0.00 0.00 70 1 -0.01 -0.03 0.00 -0.11 -0.15 0.04 0.00 0.00 0.00 71 1 0.00 0.01 -0.01 0.08 0.36 -0.13 0.00 0.00 0.00 72 1 -0.01 -0.01 0.02 -0.25 -0.02 0.45 0.00 0.00 -0.01 73 1 -0.05 -0.03 0.01 -0.38 -0.40 0.12 0.00 0.00 0.00 74 1 0.00 0.01 0.01 -0.08 0.06 0.14 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.07 0.07 0.15 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.07 -0.22 -0.05 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.13 -0.11 0.16 0.00 0.00 0.00 82 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 86 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 87 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 88 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 169 170 171 A A A Frequencies -- 1293.0278 1295.6456 1300.3051 Red. masses -- 1.3095 2.0574 1.2900 Frc consts -- 1.2899 2.0349 1.2851 IR Inten -- 39.9211 173.0992 8.7815 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 0.01 -0.03 -0.01 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.04 -0.02 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 9 1 0.02 -0.01 0.00 0.01 -0.02 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 0.01 -0.01 0.00 0.01 -0.02 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 -0.01 -0.01 0.01 0.00 0.00 0.00 16 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 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 -0.02 -0.01 0.01 0.02 0.01 -0.01 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 6 -0.06 0.07 0.04 -0.01 0.02 0.01 0.00 0.00 0.00 24 6 0.01 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 25 6 -0.08 0.03 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 26 6 0.05 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 27 6 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.17 -0.43 -0.37 0.02 -0.08 -0.08 0.00 0.00 0.00 29 1 0.45 -0.12 0.10 0.09 -0.01 0.01 0.00 0.00 0.00 30 1 0.11 -0.22 -0.32 0.15 -0.04 -0.06 0.02 0.00 0.00 31 1 0.16 -0.23 -0.25 0.02 -0.05 -0.04 0.00 0.00 0.00 32 1 0.12 -0.07 0.07 -0.03 0.01 -0.02 -0.01 0.00 0.00 33 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.01 -0.01 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 35 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.11 0.12 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 37 8 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.05 0.01 -0.12 -0.03 0.00 0.07 -0.01 0.00 0.02 39 6 0.02 0.04 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 40 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.00 0.03 -0.05 0.02 0.00 -0.01 0.00 43 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.01 -0.02 -0.01 -0.03 0.00 0.00 0.00 46 6 0.01 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 47 1 0.00 -0.07 -0.01 0.05 0.76 0.14 -0.02 0.05 -0.02 48 1 -0.03 -0.01 0.03 0.15 0.01 -0.12 0.02 0.01 -0.03 49 1 -0.06 -0.01 0.03 0.10 0.04 -0.02 0.02 0.01 0.00 50 1 -0.07 -0.06 0.00 0.15 0.26 0.00 0.01 0.02 0.00 51 1 -0.01 0.01 0.00 0.01 -0.02 0.00 0.02 -0.02 0.00 52 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 53 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 54 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 55 1 0.00 0.00 -0.02 -0.01 0.00 0.08 0.00 0.00 0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 57 1 0.00 0.00 -0.03 0.00 0.01 0.02 0.00 0.00 0.02 58 6 0.00 0.02 -0.01 -0.04 -0.20 0.11 0.00 -0.01 0.00 59 8 0.00 -0.01 0.01 -0.01 0.12 -0.06 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 62 1 0.00 -0.01 0.00 0.04 0.05 0.04 0.00 0.00 0.00 63 1 0.00 -0.01 0.01 0.00 0.15 -0.06 0.00 0.01 0.00 64 1 0.00 -0.01 0.00 0.00 0.17 -0.04 0.00 0.01 0.00 65 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.03 66 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.02 -0.01 67 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.08 68 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.03 -0.02 -0.07 69 6 0.00 0.00 0.00 0.02 0.02 0.00 -0.06 -0.06 0.03 70 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.12 0.06 -0.06 71 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.10 0.49 0.28 72 1 0.00 0.00 -0.01 -0.03 0.05 0.07 -0.06 0.19 0.24 73 1 0.01 0.01 0.00 -0.03 -0.08 0.03 0.40 0.38 -0.08 74 1 0.00 0.00 0.00 0.03 0.01 -0.02 -0.19 -0.03 0.13 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.02 -0.02 -0.03 -0.06 0.06 0.12 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 79 1 0.00 -0.01 0.00 -0.03 0.06 0.01 0.11 -0.31 -0.07 80 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 81 1 -0.01 0.00 0.01 0.05 0.01 -0.07 -0.10 -0.08 0.10 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.01 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.01 0.05 -0.01 -0.01 0.03 -0.01 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 172 173 174 A A A Frequencies -- 1304.3294 1309.9807 1314.0397 Red. masses -- 1.5810 1.6598 1.4067 Frc consts -- 1.5847 1.6782 1.4311 IR Inten -- 270.8100 63.8119 2.1125 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 -0.02 -0.02 0.09 -0.01 -0.02 0.06 2 6 -0.01 0.02 0.00 -0.01 0.05 -0.04 0.02 -0.01 0.06 3 6 0.04 -0.02 0.00 0.07 -0.06 0.06 -0.02 0.05 -0.11 4 6 -0.01 0.01 -0.03 0.00 0.03 -0.01 -0.01 -0.01 -0.07 5 6 0.02 -0.02 0.01 0.04 -0.05 -0.01 0.02 -0.02 0.00 6 1 -0.01 0.08 0.05 0.06 0.15 -0.22 -0.13 -0.19 0.63 7 1 0.00 0.02 -0.05 0.06 0.22 -0.33 -0.13 -0.17 0.37 8 1 -0.16 0.23 -0.09 -0.27 0.42 -0.19 -0.22 0.32 -0.13 9 1 0.03 -0.05 0.01 0.09 -0.12 -0.02 0.21 -0.14 0.06 10 8 0.01 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.01 -0.01 11 8 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.01 0.00 -0.02 12 8 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 0.01 0.00 0.01 13 1 -0.09 0.16 0.03 -0.16 0.27 0.04 0.06 -0.09 0.00 14 8 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.01 0.01 0.02 15 1 0.04 0.05 -0.05 0.05 0.06 -0.06 0.04 0.07 -0.07 16 6 -0.07 0.04 0.04 -0.07 0.04 0.03 -0.03 0.02 0.01 17 8 0.05 -0.01 -0.03 0.06 -0.01 -0.04 0.03 0.00 -0.02 18 8 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 -0.03 -0.01 0.02 -0.03 -0.01 0.02 -0.01 0.00 0.01 20 1 0.14 0.10 -0.06 0.14 0.09 -0.05 0.06 0.04 -0.02 21 1 -0.03 -0.02 -0.02 -0.04 -0.05 -0.01 -0.02 -0.02 0.00 22 1 0.07 -0.03 -0.02 0.07 -0.04 -0.02 0.03 -0.01 -0.01 23 6 -0.02 0.02 0.02 0.00 0.00 0.00 0.01 -0.01 -0.02 24 6 0.03 -0.06 0.01 -0.02 0.03 0.00 0.00 0.01 0.00 25 6 0.01 0.07 -0.09 -0.01 -0.03 0.05 0.00 -0.01 0.01 26 6 -0.01 0.01 0.07 0.01 -0.01 -0.04 0.01 0.01 -0.01 27 6 0.01 -0.04 -0.03 0.00 0.02 0.00 -0.01 0.02 0.02 28 1 0.17 -0.10 -0.04 -0.02 0.01 0.00 -0.10 0.05 0.00 29 1 -0.06 -0.10 -0.04 0.04 0.04 0.03 -0.02 0.02 0.00 30 1 0.50 -0.06 -0.07 -0.30 0.05 0.07 -0.09 -0.04 -0.05 31 1 -0.05 0.03 0.06 -0.04 -0.03 0.02 0.10 0.02 -0.10 32 1 -0.03 0.08 0.13 0.01 -0.04 -0.07 0.01 -0.02 -0.02 33 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 34 8 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 36 1 -0.21 -0.27 0.09 0.11 0.14 -0.05 0.03 0.05 -0.02 37 8 -0.01 -0.01 -0.03 0.00 0.01 0.02 0.00 0.00 0.01 38 1 -0.20 -0.01 0.48 0.11 0.03 -0.27 0.03 0.01 -0.07 39 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46 6 -0.01 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 47 1 0.00 -0.08 0.00 -0.01 0.01 -0.01 0.00 0.01 0.00 48 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 49 1 0.06 0.01 -0.04 -0.05 -0.01 0.03 -0.04 -0.01 0.02 50 1 0.08 0.09 0.01 -0.06 -0.09 -0.01 -0.04 -0.05 -0.01 51 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 -0.01 0.00 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 1 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 58 6 0.00 0.03 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 59 8 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 63 1 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 64 1 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 65 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 72 1 0.01 -0.02 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 73 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.02 0.04 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 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 -- 1323.2501 1329.0990 1329.8149 Red. masses -- 1.4185 1.5699 1.5365 Frc consts -- 1.4634 1.6340 1.6009 IR Inten -- 79.2945 54.2540 41.2912 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.05 -0.03 0.01 0.05 0.03 -0.01 -0.05 7 1 -0.01 -0.02 0.04 -0.01 -0.03 0.05 0.01 0.03 -0.06 8 1 -0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 9 1 0.04 -0.02 0.01 0.02 0.00 0.01 -0.02 -0.01 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.02 0.02 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 -0.01 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 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 0.02 0.03 -0.04 0.05 0.06 0.04 -0.05 -0.06 24 6 -0.01 0.02 0.00 -0.03 0.02 0.00 0.03 -0.01 0.00 25 6 0.00 -0.04 0.03 0.04 -0.04 0.02 -0.05 0.03 -0.02 26 6 0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.02 -0.01 27 6 0.02 -0.03 -0.01 0.03 -0.06 -0.02 -0.04 0.07 0.03 28 1 0.11 -0.16 -0.10 0.25 -0.27 -0.15 -0.28 0.28 0.16 29 1 -0.06 0.08 -0.01 -0.26 0.07 -0.04 0.30 -0.06 0.04 30 1 -0.16 0.04 0.04 -0.12 0.07 0.08 0.11 -0.07 -0.09 31 1 -0.05 0.05 0.09 -0.11 0.09 0.18 0.12 -0.09 -0.20 32 1 -0.04 0.01 -0.07 -0.10 0.03 -0.10 0.11 -0.02 0.11 33 8 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 34 8 0.01 0.00 0.02 0.02 0.00 0.00 -0.02 0.00 0.01 35 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 36 1 0.10 0.11 -0.03 0.02 0.03 -0.02 -0.01 -0.02 0.01 37 8 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 38 1 0.04 0.00 -0.10 -0.01 -0.01 0.03 0.03 0.01 -0.05 39 6 0.00 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.03 0.02 40 8 0.01 -0.02 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 41 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 42 6 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 43 6 -0.02 0.01 -0.01 0.02 -0.02 0.01 0.01 -0.02 0.00 44 6 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 45 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 0.02 -0.01 46 6 -0.03 -0.09 -0.02 -0.01 0.02 0.01 0.00 -0.05 -0.02 47 1 0.02 0.08 0.05 -0.02 0.02 -0.02 0.02 0.00 0.03 48 1 0.05 0.10 -0.21 -0.05 0.00 0.07 -0.03 0.05 -0.04 49 1 0.41 0.11 -0.19 -0.07 -0.01 0.04 0.16 0.05 -0.08 50 1 0.36 0.54 0.06 -0.03 -0.08 -0.01 0.14 0.27 0.04 51 1 0.05 -0.18 0.01 -0.19 0.17 -0.01 -0.16 0.06 0.00 52 8 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 53 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 54 8 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 55 1 0.00 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 0.01 56 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 57 1 -0.01 0.01 0.17 0.00 0.00 -0.02 0.00 0.00 0.07 58 6 -0.01 0.08 -0.03 0.00 -0.01 0.00 0.00 0.03 -0.01 59 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 60 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 62 1 -0.03 -0.04 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 63 1 -0.01 -0.05 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 64 1 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 65 6 0.01 0.02 0.00 -0.07 -0.08 0.03 -0.06 -0.06 0.02 66 6 0.01 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.02 -0.01 67 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 68 6 0.01 0.01 0.01 0.00 0.00 0.01 0.01 0.01 0.01 69 6 0.00 -0.01 0.00 0.02 0.02 -0.04 0.01 0.01 -0.04 70 1 -0.08 -0.03 0.07 0.46 0.14 -0.38 0.37 0.11 -0.30 71 1 0.00 -0.04 -0.01 -0.02 -0.03 0.03 -0.03 -0.05 0.03 72 1 -0.01 -0.06 -0.02 0.02 -0.04 -0.06 0.00 -0.10 -0.07 73 1 0.02 -0.02 0.01 -0.26 0.09 -0.10 -0.24 0.08 -0.10 74 1 0.00 -0.01 0.00 -0.07 0.02 0.09 -0.07 0.02 0.09 75 8 0.00 0.00 0.00 0.02 0.02 0.02 0.01 0.01 0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.01 0.01 -0.04 0.04 0.08 -0.04 0.04 0.08 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.01 -0.02 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.04 -0.02 0.04 0.00 0.00 0.00 -0.03 -0.03 0.03 82 6 -0.01 -0.02 0.00 0.03 0.08 0.02 0.02 0.06 0.02 83 8 0.00 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.02 -0.01 84 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 85 1 -0.03 0.07 -0.01 -0.05 0.13 -0.02 0.05 -0.14 0.02 86 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 87 1 0.00 0.01 0.00 -0.01 -0.04 -0.01 -0.01 -0.03 -0.01 88 1 0.00 0.01 0.00 0.01 -0.06 0.00 0.01 -0.04 0.00 89 1 0.00 0.01 -0.01 0.01 -0.05 0.03 0.01 -0.04 0.02 178 179 180 A A A Frequencies -- 1332.6836 1347.9669 1348.8817 Red. masses -- 1.4118 2.2605 2.1007 Frc consts -- 1.4773 2.4200 2.2520 IR Inten -- 55.6738 196.2576 146.0202 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.05 0.11 0.05 -0.04 -0.08 2 6 0.00 0.00 0.00 0.01 0.06 -0.03 -0.01 -0.04 0.03 3 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.03 -0.03 -0.01 -0.02 0.02 0.01 5 6 0.00 0.00 0.00 0.01 0.00 -0.04 -0.01 0.00 0.03 6 1 0.00 0.00 0.00 0.05 -0.10 -0.06 -0.03 0.05 0.05 7 1 0.00 0.00 0.00 0.00 0.09 -0.01 0.00 -0.07 0.02 8 1 0.00 0.00 0.00 -0.11 0.21 -0.11 0.08 -0.16 0.09 9 1 0.00 0.00 0.00 0.22 -0.35 0.01 -0.16 0.24 0.00 10 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 11 8 0.00 0.00 0.00 -0.01 -0.01 0.00 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 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 14 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 -0.01 15 1 0.00 0.00 0.00 0.13 0.16 -0.15 -0.10 -0.13 0.11 16 6 0.00 0.00 0.00 0.13 -0.07 -0.09 -0.09 0.06 0.07 17 8 0.00 0.00 0.00 -0.07 0.01 0.05 0.05 -0.01 -0.04 18 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 19 6 0.00 0.00 0.00 0.05 0.02 -0.03 -0.03 -0.01 0.02 20 1 0.00 0.00 0.00 -0.20 -0.13 0.08 0.15 0.09 -0.06 21 1 0.00 0.00 0.00 0.01 -0.07 0.05 -0.01 0.05 -0.03 22 1 0.00 0.00 0.00 -0.13 0.01 0.03 0.09 -0.01 -0.02 23 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.01 0.01 24 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 25 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 26 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.02 0.01 0.00 27 6 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.01 0.00 0.00 28 1 0.01 0.00 0.01 0.10 -0.02 0.02 0.00 -0.03 -0.03 29 1 0.01 0.00 0.00 0.06 0.02 0.00 -0.08 0.02 0.00 30 1 -0.01 0.00 -0.01 0.17 0.08 0.09 -0.16 -0.04 -0.05 31 1 0.00 0.00 0.00 -0.07 0.02 0.10 0.03 0.01 -0.03 32 1 0.02 0.00 0.02 0.00 0.08 0.14 0.01 0.03 0.07 33 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 34 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 36 1 0.01 0.00 0.00 -0.04 -0.04 0.02 0.06 0.07 -0.03 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 -0.01 -0.01 -0.02 0.04 0.02 0.01 -0.05 39 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 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 0.00 0.00 0.00 42 6 -0.01 0.03 0.00 -0.01 0.13 -0.01 -0.02 0.16 -0.01 43 6 -0.03 0.03 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 44 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 45 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.02 0.01 46 6 0.00 -0.02 0.00 -0.01 -0.05 0.02 -0.01 -0.07 0.02 47 1 0.07 -0.14 0.04 0.25 -0.46 0.16 0.34 -0.55 0.23 48 1 0.06 -0.04 -0.01 -0.04 0.01 0.04 -0.03 0.02 0.02 49 1 0.07 -0.01 -0.06 0.10 0.00 -0.08 0.15 0.00 -0.12 50 1 0.02 0.03 0.01 0.01 0.05 0.04 0.00 0.09 0.06 51 1 0.27 -0.19 0.00 0.06 0.12 -0.02 0.13 0.11 -0.03 52 8 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.02 53 8 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 54 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.03 56 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 57 1 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.07 58 6 0.01 0.01 -0.01 0.02 -0.10 0.02 0.02 -0.13 0.03 59 8 0.00 -0.01 0.01 -0.01 0.03 -0.02 -0.01 0.04 -0.02 60 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 61 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 62 1 0.00 0.00 0.00 0.05 0.06 0.02 0.06 0.08 0.03 63 1 0.00 -0.01 0.00 0.02 0.07 -0.02 0.03 0.09 -0.03 64 1 0.00 -0.01 0.00 0.00 0.07 -0.01 0.00 0.09 -0.01 65 6 -0.04 -0.04 0.03 0.00 0.00 0.00 0.00 0.01 0.00 66 6 -0.05 0.02 0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 67 6 -0.02 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 68 6 -0.05 -0.09 -0.04 0.00 0.01 0.00 0.00 0.02 0.01 69 6 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 70 1 0.22 0.05 -0.17 -0.02 -0.01 0.02 0.00 -0.02 0.00 71 1 0.12 0.13 -0.19 -0.02 0.00 0.04 -0.04 -0.03 0.06 72 1 0.12 0.45 0.17 -0.04 -0.06 0.00 -0.05 -0.10 -0.01 73 1 0.36 -0.25 0.17 -0.01 0.01 -0.01 0.00 -0.01 0.00 74 1 0.12 0.01 -0.14 -0.03 -0.01 0.02 -0.08 -0.02 0.05 75 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.06 -0.06 -0.12 -0.01 0.01 0.02 -0.03 0.03 0.05 78 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.04 0.09 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 80 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.22 0.19 -0.21 -0.02 -0.03 0.01 -0.03 -0.04 0.02 82 6 0.01 0.05 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 83 8 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 -0.01 0.00 0.02 -0.04 0.00 -0.01 0.03 0.00 86 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 181 182 183 A A A Frequencies -- 1354.5905 1356.3768 1366.7323 Red. masses -- 1.3646 1.1990 1.3951 Frc consts -- 1.4752 1.2996 1.5354 IR Inten -- 35.0313 7.8923 5.7447 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 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 -0.01 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -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 0.00 0.00 0.00 0.00 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 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.00 -0.01 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 -0.01 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.07 -0.03 -0.03 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.03 -0.03 0.04 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 28 1 0.01 0.01 0.01 0.67 0.20 0.41 0.02 0.00 0.01 29 1 -0.01 -0.01 0.00 -0.06 0.13 -0.02 -0.02 0.00 0.00 30 1 0.01 0.00 0.00 -0.07 -0.12 -0.16 0.00 -0.01 -0.01 31 1 0.00 0.00 0.00 0.09 -0.08 -0.11 0.00 -0.01 0.00 32 1 0.00 -0.02 -0.02 -0.06 0.30 0.36 -0.01 -0.01 -0.02 33 8 0.00 0.00 0.00 0.01 0.02 -0.05 0.00 0.00 0.00 34 8 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 36 1 -0.01 -0.01 0.01 0.07 0.10 -0.04 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 -0.01 0.00 0.01 0.01 0.00 -0.03 0.00 0.00 0.01 39 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 42 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 6 -0.04 0.07 -0.03 0.00 0.00 0.00 -0.03 0.05 -0.02 44 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 45 6 0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 46 6 0.01 0.03 0.00 0.01 0.01 0.00 0.02 0.01 0.00 47 1 0.00 0.08 0.00 -0.02 0.05 -0.01 0.00 0.03 0.00 48 1 0.15 -0.10 0.00 0.00 0.02 -0.03 0.11 -0.05 -0.03 49 1 0.01 -0.05 -0.05 0.00 0.01 0.02 0.05 -0.05 -0.10 50 1 -0.10 -0.11 -0.01 0.01 -0.03 -0.01 -0.14 -0.06 0.01 51 1 0.46 -0.33 0.02 -0.02 -0.01 0.00 0.34 -0.21 0.01 52 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 53 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.02 54 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 55 1 0.01 0.01 -0.12 0.00 0.00 0.01 0.01 0.01 -0.11 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.04 58 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 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 0.01 0.01 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 65 6 -0.01 0.01 0.02 0.00 0.00 0.00 -0.02 -0.03 0.01 66 6 0.09 -0.05 -0.04 0.00 0.00 0.00 -0.09 0.03 0.04 67 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.03 -0.03 -0.01 68 6 0.00 0.02 0.04 0.00 0.00 0.00 0.07 0.06 0.02 69 6 -0.02 0.02 -0.03 0.00 0.00 0.00 -0.03 -0.02 -0.02 70 1 0.14 -0.09 -0.10 0.00 0.00 0.00 0.10 0.18 -0.07 71 1 -0.12 -0.23 0.10 0.00 0.00 0.00 0.10 0.04 -0.10 72 1 -0.05 -0.20 -0.06 0.00 0.00 0.00 -0.15 -0.38 -0.02 73 1 0.13 -0.21 0.07 0.00 0.00 0.00 0.02 0.03 -0.04 74 1 -0.39 -0.15 0.16 0.00 0.00 0.00 0.45 0.24 -0.05 75 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 76 8 -0.01 0.03 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 77 1 -0.16 0.13 0.26 0.00 0.00 0.00 0.14 -0.10 -0.19 78 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 0.01 79 1 -0.05 0.11 0.02 0.00 0.00 0.00 0.09 -0.22 -0.05 80 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 81 1 -0.04 -0.04 0.04 0.00 0.00 0.00 -0.20 -0.17 0.21 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.01 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.02 -0.05 0.00 0.01 -0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 87 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 184 185 186 A A A Frequencies -- 1372.5439 1375.5394 1377.0955 Red. masses -- 1.8940 1.6106 1.2376 Frc consts -- 2.1023 1.7955 1.3828 IR Inten -- 243.1915 92.5022 5.3899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.01 -0.01 -0.01 0.00 0.00 0.01 2 6 -0.01 -0.01 -0.01 0.02 0.00 0.01 0.00 -0.01 0.00 3 6 0.02 -0.01 0.02 -0.02 -0.02 0.00 0.01 0.00 0.00 4 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 1 -0.06 0.17 0.00 -0.07 0.08 0.05 -0.02 0.05 0.01 7 1 0.02 0.07 -0.12 -0.02 -0.05 0.09 0.01 0.02 -0.05 8 1 -0.03 0.06 -0.03 -0.01 0.00 0.00 -0.01 0.01 -0.01 9 1 0.07 0.12 -0.03 -0.09 0.02 0.01 0.03 0.06 -0.01 10 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 13 1 -0.01 0.03 0.02 0.04 -0.06 0.00 0.00 0.01 0.01 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.06 -0.05 -0.02 -0.02 0.01 0.01 0.01 -0.01 16 6 0.03 -0.02 -0.02 -0.02 0.01 0.01 0.01 0.00 0.00 17 8 -0.02 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 -0.03 0.02 0.02 0.01 -0.01 -0.01 -0.01 0.00 21 1 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 -0.04 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 23 6 0.01 -0.08 -0.06 -0.04 -0.05 -0.04 0.01 -0.01 -0.01 24 6 -0.01 0.03 0.01 0.00 0.01 0.01 0.01 0.00 -0.01 25 6 0.03 -0.02 0.00 -0.02 0.05 -0.03 0.00 -0.01 0.01 26 6 0.02 0.04 0.07 -0.03 -0.07 -0.10 0.00 0.01 0.01 27 6 -0.03 0.03 -0.01 0.03 0.01 0.04 -0.01 0.00 0.00 28 1 -0.08 0.13 0.11 0.29 0.07 0.18 -0.05 0.01 0.00 29 1 -0.28 -0.09 0.00 0.40 -0.07 0.05 -0.04 0.01 0.00 30 1 -0.09 -0.26 -0.32 0.14 0.38 0.50 -0.03 -0.05 -0.07 31 1 0.19 0.08 -0.23 -0.06 -0.14 0.10 0.05 0.05 -0.05 32 1 0.00 -0.14 -0.24 0.08 -0.12 -0.05 0.01 0.02 0.02 33 8 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.00 34 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 35 8 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 36 1 0.02 0.04 -0.02 -0.09 -0.11 0.04 0.01 0.03 -0.02 37 8 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 38 1 -0.07 0.00 0.16 0.06 0.00 -0.14 -0.01 0.00 0.01 39 6 -0.06 0.17 0.02 -0.04 0.11 0.01 -0.01 0.03 0.00 40 8 0.04 -0.10 0.00 0.03 -0.07 0.00 0.01 -0.02 0.00 41 8 0.01 -0.02 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 42 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.02 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 44 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.05 -0.04 45 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.04 -0.03 -0.05 46 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.05 -0.02 0.00 47 1 0.16 -0.01 0.16 0.05 -0.01 0.05 -0.25 -0.07 -0.26 48 1 -0.01 0.05 -0.08 0.00 -0.02 0.03 0.00 -0.27 0.46 49 1 -0.01 -0.04 -0.08 -0.02 0.02 0.05 -0.02 0.21 0.41 50 1 -0.18 0.03 0.04 0.02 -0.01 0.00 0.43 0.09 -0.04 51 1 -0.04 0.02 0.00 0.04 0.03 0.00 0.25 0.11 0.00 52 8 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.01 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 55 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 57 1 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.03 0.10 58 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 60 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 61 6 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 0.01 0.02 0.01 63 1 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 64 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.01 0.00 65 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 69 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 70 1 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 71 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.04 -0.02 72 1 0.01 0.03 0.00 0.00 -0.01 0.00 -0.02 -0.07 0.00 73 1 -0.02 0.01 -0.01 0.01 0.00 0.00 0.08 -0.04 0.02 74 1 0.01 0.00 0.00 0.02 0.01 0.00 0.02 0.01 -0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.04 -0.03 0.04 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.17 0.44 -0.03 -0.11 0.28 -0.02 -0.03 0.08 -0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 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 -- 1382.9921 1389.8246 1391.2629 Red. masses -- 1.3480 1.3612 1.3228 Frc consts -- 1.5191 1.5492 1.5086 IR Inten -- 26.2490 68.4633 8.1829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.03 -0.09 0.05 0.01 0.04 -0.02 0.00 -0.01 0.01 3 6 0.04 0.02 -0.02 -0.02 -0.01 0.02 0.01 0.00 -0.01 4 6 -0.03 0.00 0.04 0.01 0.01 -0.02 -0.01 0.00 0.01 5 6 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 6 1 -0.13 0.25 0.22 0.05 -0.07 -0.12 -0.02 0.02 0.05 7 1 0.07 0.08 -0.34 -0.03 -0.05 0.16 0.01 0.02 -0.06 8 1 -0.02 0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 9 1 0.25 0.54 -0.06 -0.03 -0.19 0.01 0.00 0.07 0.00 10 8 0.01 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 11 8 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 12 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 17 8 -0.01 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 -0.02 0.02 0.01 0.01 -0.01 -0.01 0.00 0.00 21 1 -0.01 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.02 0.01 0.04 0.00 0.01 -0.02 0.00 0.00 24 6 0.01 -0.04 -0.03 0.02 -0.05 -0.05 -0.01 0.02 0.02 25 6 -0.01 0.01 0.01 -0.02 0.02 0.03 0.01 -0.01 -0.01 26 6 -0.02 -0.01 -0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 27 6 -0.01 -0.03 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 28 1 -0.07 -0.08 -0.11 -0.27 -0.06 -0.13 0.11 0.02 0.05 29 1 0.08 0.09 -0.01 -0.08 0.03 0.03 0.03 -0.01 -0.01 30 1 0.05 0.14 0.16 -0.06 0.03 0.04 0.02 -0.02 -0.02 31 1 0.18 0.33 -0.08 -0.02 0.05 0.02 0.00 -0.03 0.00 32 1 -0.02 0.18 0.25 0.01 0.26 0.40 0.01 -0.12 -0.16 33 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 35 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 36 1 0.00 -0.01 0.01 0.07 0.09 -0.03 -0.03 -0.04 0.01 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 -0.03 -0.01 0.00 0.02 0.00 0.00 -0.01 39 6 0.01 -0.01 0.00 -0.01 0.04 0.00 0.01 -0.02 0.00 40 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 41 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 42 6 -0.01 -0.01 -0.01 -0.05 -0.04 -0.04 -0.01 0.01 -0.01 43 6 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 0.04 0.00 44 6 0.00 -0.01 0.01 0.01 -0.02 0.01 -0.01 0.02 -0.04 45 6 0.00 0.00 0.00 0.03 -0.01 -0.03 0.00 0.00 0.00 46 6 0.00 0.01 0.00 -0.02 0.02 0.02 0.01 -0.01 0.00 47 1 0.05 0.03 0.05 0.36 0.07 0.35 0.03 -0.01 0.03 48 1 0.01 0.04 -0.08 0.00 0.02 -0.04 0.03 -0.16 0.22 49 1 -0.03 -0.02 -0.01 -0.18 0.07 0.24 0.07 0.03 0.02 50 1 0.01 -0.06 -0.02 0.19 -0.11 -0.04 -0.05 0.03 0.02 51 1 -0.01 -0.02 0.00 0.11 -0.05 0.00 0.00 -0.27 0.05 52 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.00 0.01 53 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 54 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 55 1 0.00 0.00 0.01 -0.01 0.00 0.09 0.00 0.01 -0.05 56 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 57 1 0.00 -0.01 -0.03 0.00 0.01 0.00 -0.01 0.02 0.07 58 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 66 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.01 67 6 0.00 0.00 0.00 0.02 -0.01 -0.02 0.03 -0.05 -0.04 68 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.09 0.01 0.04 69 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 -0.01 70 1 0.00 0.01 0.00 -0.02 0.04 0.02 -0.14 0.16 0.11 71 1 0.00 0.01 0.01 -0.03 0.09 0.10 -0.08 0.39 0.32 72 1 0.00 -0.01 0.00 0.04 -0.01 -0.09 0.15 0.06 -0.30 73 1 -0.01 0.00 0.00 -0.05 -0.02 -0.01 -0.26 0.01 -0.04 74 1 0.01 0.01 0.01 0.10 0.11 0.10 0.17 0.21 0.22 75 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.02 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.01 0.01 0.03 -0.04 0.04 0.09 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 79 1 0.00 -0.01 0.00 0.01 -0.04 -0.01 0.00 0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 81 1 0.00 0.00 0.00 0.03 0.02 -0.04 0.17 0.13 -0.18 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 -0.01 0.00 -0.06 0.14 -0.01 0.03 -0.07 0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 89 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 -- 1392.2303 1396.3271 1398.8199 Red. masses -- 1.2991 1.3216 1.2188 Frc consts -- 1.4836 1.5182 1.4051 IR Inten -- 20.4209 40.0661 19.6336 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.02 -0.02 2 6 0.00 -0.01 0.01 0.01 -0.02 0.01 -0.05 0.00 -0.01 3 6 0.01 0.01 -0.01 0.01 0.01 -0.02 -0.01 0.00 0.05 4 6 -0.01 0.00 0.01 -0.01 -0.01 0.02 0.01 0.04 -0.04 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 6 1 -0.01 0.01 0.05 -0.03 0.01 0.13 0.11 -0.03 -0.31 7 1 0.02 0.02 -0.07 0.02 0.06 -0.13 -0.03 -0.19 0.26 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 9 1 0.02 0.07 0.00 -0.13 0.07 0.01 0.63 -0.03 -0.04 10 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.05 -0.07 0.06 16 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 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 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 21 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 22 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 23 6 -0.02 0.00 -0.01 -0.02 0.01 0.00 -0.02 0.01 -0.01 24 6 0.00 0.05 0.05 -0.02 0.01 0.02 -0.01 0.02 0.02 25 6 0.02 -0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.01 -0.01 26 6 -0.01 0.01 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 27 6 0.01 0.00 0.00 0.02 0.01 0.00 -0.03 -0.03 0.02 28 1 0.17 0.05 0.09 0.09 0.02 0.04 0.11 0.00 0.01 29 1 0.02 -0.04 -0.02 0.02 -0.01 -0.01 0.07 0.04 -0.03 30 1 0.03 -0.06 -0.09 0.03 -0.02 -0.03 0.01 0.06 0.06 31 1 0.02 -0.03 -0.02 -0.08 -0.13 0.06 0.28 0.36 -0.18 32 1 0.11 -0.28 -0.28 -0.04 -0.07 -0.14 -0.01 -0.08 -0.13 33 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 -0.01 0.02 0.01 0.01 -0.02 0.00 0.00 -0.01 35 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 36 1 -0.07 -0.06 0.02 -0.02 -0.03 0.01 -0.05 -0.06 0.02 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.00 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.01 39 6 0.01 -0.04 0.00 0.01 -0.04 0.00 0.01 -0.01 0.00 40 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 41 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.02 -0.02 -0.04 -0.06 -0.05 -0.01 -0.01 -0.01 0.00 43 6 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.01 44 6 0.01 -0.02 0.04 0.01 0.00 -0.03 0.00 0.01 -0.01 45 6 0.00 -0.01 -0.01 0.04 0.02 -0.03 0.01 0.00 0.00 46 6 -0.08 0.04 0.02 0.04 -0.04 0.01 0.01 -0.01 0.00 47 1 0.24 -0.06 0.20 0.35 0.15 0.38 0.07 0.04 0.08 48 1 0.03 0.13 -0.22 -0.12 -0.11 0.25 -0.03 -0.04 0.09 49 1 -0.14 -0.02 0.07 -0.10 0.13 0.26 0.00 0.03 0.04 50 1 0.59 -0.22 -0.14 -0.32 0.16 0.11 -0.09 0.05 0.03 51 1 0.10 0.11 -0.03 0.09 0.07 0.01 0.02 0.02 0.00 52 8 0.00 0.00 -0.01 0.01 0.01 -0.03 0.00 0.00 -0.01 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 55 1 0.00 0.00 0.08 -0.01 -0.01 0.10 0.00 0.00 0.02 56 8 0.01 0.01 0.01 -0.02 -0.01 -0.02 -0.01 0.00 0.00 57 1 0.02 -0.03 -0.20 -0.04 0.07 0.33 -0.01 0.02 0.09 58 6 0.00 0.01 0.00 -0.01 0.04 -0.01 0.00 0.01 0.00 59 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 62 1 -0.01 -0.01 0.00 -0.03 -0.04 -0.01 -0.01 -0.01 0.00 63 1 0.00 -0.01 0.00 -0.01 -0.03 0.01 0.00 -0.01 0.00 64 1 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 66 6 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 67 6 0.01 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 69 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 70 1 0.02 0.00 -0.01 0.04 -0.08 -0.04 0.02 -0.04 -0.01 71 1 -0.01 -0.02 0.01 0.01 -0.14 -0.08 0.00 -0.02 -0.01 72 1 -0.01 -0.03 0.00 -0.04 0.00 0.09 -0.01 0.00 0.02 73 1 0.04 -0.03 0.01 0.05 0.02 0.00 0.00 0.01 0.00 74 1 0.04 0.04 0.03 -0.03 -0.04 -0.05 -0.01 -0.01 -0.02 75 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.01 0.02 -0.01 -0.03 0.01 -0.01 -0.01 78 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 79 1 0.01 -0.03 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 -0.02 0.01 -0.05 -0.04 0.05 -0.01 -0.01 0.01 82 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.05 -0.14 0.01 0.05 -0.13 0.01 0.03 -0.06 0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 193 194 195 A A A Frequencies -- 1401.5151 1404.2800 1409.0450 Red. masses -- 1.3793 1.3139 1.3303 Frc consts -- 1.5963 1.5266 1.5562 IR Inten -- 40.8017 14.2151 12.6335 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.01 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 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 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 0.01 -0.01 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 29 1 0.00 0.00 0.00 0.01 0.01 0.00 0.03 0.03 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 31 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 32 1 -0.01 0.00 -0.02 -0.03 0.02 -0.01 -0.05 0.06 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 0.01 0.01 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 0.01 0.00 -0.02 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 0.01 0.00 0.02 0.01 -0.05 0.02 43 6 0.00 -0.01 0.00 0.01 -0.04 0.01 0.00 -0.07 0.05 44 6 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.04 -0.03 45 6 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.03 0.06 46 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.03 -0.02 47 1 0.01 0.01 0.02 -0.07 0.02 -0.06 0.05 0.14 0.08 48 1 -0.02 0.03 -0.03 -0.05 0.05 -0.03 -0.12 -0.05 0.20 49 1 -0.03 0.01 0.04 0.01 -0.03 -0.08 0.10 -0.22 -0.46 50 1 -0.03 0.03 0.01 -0.07 0.04 0.01 0.04 -0.09 -0.05 51 1 0.03 0.07 -0.01 0.00 0.21 -0.03 0.35 0.54 -0.06 52 8 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.05 53 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 55 1 0.00 0.00 0.02 0.00 0.00 0.01 0.01 0.00 -0.06 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 57 1 0.00 0.01 0.03 0.00 0.00 0.04 -0.01 0.01 0.11 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 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 -0.02 -0.03 -0.01 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 65 6 0.05 -0.11 -0.01 0.01 0.03 0.02 0.00 0.00 0.00 66 6 0.05 -0.01 0.00 -0.02 -0.10 -0.02 0.01 0.01 0.00 67 6 -0.02 0.01 0.03 0.04 0.07 -0.01 -0.01 -0.05 0.00 68 6 0.03 -0.01 -0.03 -0.01 -0.04 -0.01 -0.01 0.02 0.03 69 6 -0.02 0.02 0.02 -0.02 0.01 0.00 -0.02 0.01 0.00 70 1 -0.34 0.79 0.30 0.02 -0.05 0.01 0.00 0.01 0.00 71 1 0.01 -0.11 -0.08 -0.06 -0.39 0.04 0.02 0.27 0.05 72 1 -0.07 -0.03 0.11 0.02 0.09 0.05 0.06 -0.08 -0.17 73 1 0.07 -0.04 0.05 0.22 -0.11 0.07 0.10 -0.14 0.07 74 1 -0.07 -0.06 0.02 0.40 0.44 0.47 -0.03 -0.04 -0.05 75 8 -0.04 0.00 -0.03 -0.02 0.01 -0.03 0.00 0.00 0.00 76 8 0.00 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 77 1 -0.08 0.06 0.11 -0.08 0.09 0.20 -0.01 0.00 0.00 78 8 0.00 0.00 -0.01 -0.02 0.01 0.01 0.01 0.00 0.00 79 1 -0.04 0.10 0.02 0.04 -0.15 -0.04 -0.02 0.08 0.02 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 81 1 -0.02 -0.02 0.02 0.03 0.02 -0.03 -0.01 0.00 0.01 82 6 0.01 0.08 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 83 8 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 85 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 86 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.02 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 0.00 88 1 0.02 -0.08 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 89 1 0.00 -0.09 0.06 0.00 0.01 -0.01 0.00 0.00 0.00 196 197 198 A A A Frequencies -- 1412.3966 1422.0449 1423.5529 Red. masses -- 1.2923 1.5137 1.4129 Frc consts -- 1.5188 1.8035 1.6870 IR Inten -- 12.8755 14.3998 10.0119 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 0.00 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.09 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.09 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 6 1 0.00 0.01 0.00 0.00 -0.01 0.01 0.09 -0.25 0.27 7 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.12 0.02 -0.38 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.20 0.07 9 1 -0.03 0.00 0.00 0.00 -0.01 0.00 0.40 -0.38 0.05 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.19 0.31 0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.08 0.07 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 0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 24 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 28 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 0.02 29 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.10 -0.18 0.08 30 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 0.06 0.11 31 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.09 0.01 32 1 0.01 0.02 0.04 0.02 -0.01 0.01 0.11 -0.07 0.06 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 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 36 1 0.00 0.01 -0.01 0.00 0.01 0.00 0.09 0.11 -0.04 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 38 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.01 0.10 39 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.02 -0.02 -0.03 -0.01 0.00 -0.02 0.00 0.00 0.00 43 6 0.02 0.03 0.01 0.02 0.02 0.00 0.00 0.00 0.00 44 6 -0.01 0.04 -0.07 0.00 0.01 -0.02 -0.01 0.01 0.00 45 6 -0.02 0.01 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 46 6 -0.03 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 47 1 0.13 0.04 0.11 0.06 0.00 0.05 0.00 0.01 0.00 48 1 0.01 -0.25 0.40 0.02 -0.07 0.10 0.03 -0.01 0.01 49 1 0.16 -0.17 -0.38 0.03 -0.01 -0.04 0.04 0.01 -0.01 50 1 0.24 -0.21 -0.10 0.06 -0.05 -0.02 0.00 0.00 0.00 51 1 -0.11 -0.23 0.07 -0.12 -0.12 0.03 0.02 0.03 0.00 52 8 0.01 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 53 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.01 -0.06 0.00 0.00 0.01 0.00 0.00 -0.03 56 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 58 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 -0.01 -0.01 0.00 0.04 0.01 0.00 0.00 0.00 66 6 -0.01 0.00 0.01 0.01 -0.06 -0.05 0.00 0.00 0.00 67 6 0.01 0.06 0.00 -0.08 -0.06 0.12 0.00 0.00 0.00 68 6 0.01 -0.02 -0.05 0.05 0.01 -0.04 0.00 0.00 0.00 69 6 0.03 -0.02 0.02 -0.02 -0.04 0.02 0.00 0.00 0.00 70 1 -0.06 0.02 0.03 0.04 -0.11 -0.02 0.00 0.00 0.00 71 1 -0.04 -0.33 -0.05 0.24 0.30 -0.37 -0.01 -0.01 0.01 72 1 -0.07 0.15 0.23 -0.04 -0.03 0.07 0.01 0.01 0.00 73 1 -0.21 0.24 -0.11 0.05 0.20 -0.06 -0.01 0.01 0.00 74 1 -0.03 -0.03 -0.02 0.21 0.20 0.19 -0.01 -0.01 -0.01 75 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 77 1 0.03 -0.02 -0.04 -0.18 0.13 0.25 0.00 0.00 -0.01 78 8 -0.02 0.00 0.00 0.04 -0.01 -0.03 0.00 0.00 0.00 79 1 0.04 -0.13 -0.03 -0.17 0.48 0.12 0.00 -0.01 0.00 80 8 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 81 1 0.03 0.02 -0.04 -0.12 -0.09 0.12 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 199 200 201 A A A Frequencies -- 1428.2302 1433.6317 1435.4118 Red. masses -- 1.3020 1.2640 1.5225 Frc consts -- 1.5648 1.5306 1.8483 IR Inten -- 24.8050 17.5638 29.9182 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.02 0.07 2 6 -0.01 0.01 0.01 0.00 -0.01 0.01 0.00 -0.05 0.03 3 6 0.02 0.02 -0.02 0.00 0.01 0.00 0.00 0.05 0.03 4 6 -0.03 0.03 0.03 -0.01 0.03 0.00 -0.05 0.12 0.00 5 6 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.03 -0.05 -0.03 6 1 0.07 -0.12 0.04 0.05 -0.07 -0.04 0.22 -0.30 -0.20 7 1 0.05 -0.09 -0.09 0.01 -0.09 0.02 0.04 -0.40 0.13 8 1 0.04 -0.05 0.01 -0.01 0.02 -0.02 -0.06 0.13 -0.09 9 1 0.12 -0.08 0.01 -0.01 0.05 0.00 -0.07 0.30 -0.02 10 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 -0.01 -0.04 11 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 12 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.01 13 1 -0.08 0.13 0.02 -0.03 0.05 0.00 -0.10 0.17 0.02 14 8 0.01 0.00 -0.01 0.01 0.00 0.00 0.04 -0.01 -0.02 15 1 -0.07 -0.10 0.09 -0.05 -0.07 0.06 -0.21 -0.29 0.27 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 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 0.01 0.01 0.00 20 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.07 -0.03 0.02 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.07 0.01 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.02 0.01 23 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 24 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.03 -0.08 -0.01 0.00 -0.01 0.00 0.01 0.04 0.01 26 6 -0.04 0.03 0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 27 6 0.03 0.02 -0.02 0.01 0.00 0.00 0.02 0.02 -0.01 28 1 -0.11 0.02 -0.01 -0.02 0.00 0.00 0.00 0.01 0.02 29 1 0.27 0.41 -0.17 0.02 0.06 -0.02 -0.15 -0.19 0.08 30 1 0.11 -0.12 -0.20 0.04 -0.03 -0.04 0.07 -0.02 -0.02 31 1 -0.12 -0.07 0.10 -0.04 -0.03 0.04 -0.13 -0.18 0.09 32 1 -0.35 0.26 -0.18 -0.03 0.03 0.00 0.06 -0.04 0.04 33 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 35 8 0.01 0.03 0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 36 1 -0.19 -0.24 0.09 -0.03 -0.04 0.01 0.09 0.12 -0.05 37 8 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.10 0.00 -0.23 0.02 0.00 -0.05 0.00 0.00 0.00 39 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 8 0.01 -0.02 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 0.01 -0.01 0.02 -0.01 0.00 -0.01 43 6 0.00 0.02 -0.01 -0.05 -0.02 0.00 0.02 0.00 0.01 44 6 0.02 -0.02 0.00 -0.04 0.01 0.03 0.00 0.01 -0.01 45 6 0.03 0.02 0.01 0.00 -0.02 -0.01 -0.01 -0.01 0.00 46 6 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 -0.04 -0.03 -0.04 -0.01 -0.03 0.02 0.01 0.02 48 1 -0.10 0.04 -0.01 0.15 0.05 -0.19 0.02 -0.04 0.06 49 1 -0.13 -0.07 -0.05 0.05 0.08 0.14 0.05 0.01 -0.01 50 1 0.05 -0.03 -0.02 -0.09 0.03 0.03 0.01 -0.01 0.00 51 1 -0.06 -0.12 0.01 0.52 0.26 -0.06 -0.14 -0.03 0.01 52 8 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.01 0.04 0.00 0.00 -0.01 54 8 -0.01 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 55 1 -0.01 -0.01 0.10 0.02 0.03 -0.24 0.00 0.00 0.02 56 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 57 1 -0.01 0.01 0.09 0.01 -0.01 -0.05 0.00 -0.01 -0.05 58 6 0.00 -0.01 0.00 0.00 0.01 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 63 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 64 1 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 -0.01 68 6 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.00 0.00 0.01 69 6 0.00 0.00 0.00 0.06 -0.04 0.02 -0.02 0.01 0.00 70 1 0.01 0.00 -0.01 -0.05 -0.03 0.02 0.01 0.01 0.00 71 1 0.00 0.01 0.00 0.02 -0.06 -0.06 0.00 0.02 0.02 72 1 -0.01 -0.03 -0.01 0.02 0.22 0.11 0.00 -0.05 -0.03 73 1 0.03 -0.03 0.01 -0.39 0.38 -0.18 0.10 -0.10 0.05 74 1 0.00 0.00 0.00 0.00 0.03 0.04 0.00 -0.01 -0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.02 0.04 0.01 0.01 -0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 81 1 -0.01 -0.01 0.01 0.05 0.05 -0.05 -0.02 -0.01 0.01 82 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.04 0.11 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 202 203 204 A A A Frequencies -- 1440.7876 1446.1073 1453.3669 Red. masses -- 1.4562 1.3081 1.6565 Frc consts -- 1.7811 1.6117 2.0616 IR Inten -- 44.5400 19.0921 20.1849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 2 6 0.02 0.02 0.00 -0.05 -0.02 0.01 0.02 0.00 0.00 3 6 0.01 0.01 -0.01 -0.01 -0.03 0.02 0.00 0.02 0.00 4 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 6 1 0.03 -0.08 0.04 -0.13 0.26 -0.04 0.06 -0.12 0.00 7 1 0.01 0.01 -0.04 -0.02 0.03 0.05 0.01 -0.01 -0.01 8 1 0.01 -0.01 0.01 0.01 -0.02 0.01 -0.01 0.02 -0.01 9 1 -0.16 -0.09 0.02 0.48 0.11 -0.05 -0.20 -0.01 0.02 10 8 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.01 11 8 0.01 0.00 0.01 -0.02 0.00 -0.03 0.01 0.00 0.01 12 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 13 1 -0.04 0.06 0.01 0.11 -0.18 -0.02 -0.05 0.08 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 -0.01 0.00 0.03 0.04 -0.04 -0.01 -0.01 0.01 16 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 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 0.02 0.01 -0.01 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 23 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 24 6 -0.02 0.02 -0.02 0.04 -0.03 0.02 0.01 -0.01 0.02 25 6 0.02 -0.05 -0.01 -0.02 0.03 0.01 -0.02 0.01 0.00 26 6 -0.03 0.02 0.00 0.00 -0.01 0.01 0.05 -0.01 -0.01 27 6 -0.01 -0.02 0.00 0.04 0.05 -0.02 -0.03 -0.01 0.02 28 1 -0.02 -0.02 -0.02 -0.07 0.04 0.03 0.05 -0.02 -0.01 29 1 0.09 0.25 -0.12 -0.05 -0.13 0.07 0.07 -0.04 0.02 30 1 0.05 -0.03 -0.07 0.04 -0.07 -0.07 -0.15 0.08 0.13 31 1 0.08 0.19 -0.03 -0.28 -0.40 0.18 0.14 0.09 -0.12 32 1 0.16 -0.07 0.13 -0.24 0.15 -0.13 -0.16 0.07 -0.14 33 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 34 8 -0.01 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 35 8 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 36 1 -0.14 -0.18 0.07 0.08 0.11 -0.04 0.02 0.03 -0.01 37 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 38 1 0.05 0.00 -0.12 0.02 0.00 -0.04 -0.09 -0.01 0.21 39 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 -0.01 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 -0.03 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.01 0.00 43 6 0.05 -0.04 0.03 0.02 -0.02 0.01 0.03 0.00 0.00 44 6 -0.10 0.07 -0.01 -0.07 0.03 0.00 -0.14 0.00 0.02 45 6 -0.05 -0.06 -0.02 0.01 -0.02 -0.01 0.15 0.03 0.00 46 6 0.03 0.01 0.02 -0.01 0.01 0.01 -0.04 0.01 0.00 47 1 0.11 0.01 0.11 0.06 -0.02 0.05 -0.01 -0.04 -0.03 48 1 0.36 -0.16 0.02 0.20 -0.07 -0.04 0.16 -0.02 -0.18 49 1 0.29 0.17 0.17 0.08 0.05 0.08 -0.26 -0.14 -0.04 50 1 -0.08 -0.05 0.02 0.03 -0.05 0.00 0.15 -0.04 -0.04 51 1 -0.27 0.14 0.01 -0.13 0.05 0.00 -0.17 -0.03 0.01 52 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 53 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.01 -0.01 0.00 54 8 0.03 -0.01 0.02 0.02 0.00 0.01 0.03 0.00 0.02 55 1 0.02 0.01 -0.33 0.02 0.01 -0.24 0.03 0.02 -0.44 56 8 0.02 0.01 0.01 0.00 0.00 0.00 -0.03 -0.02 -0.02 57 1 0.02 -0.04 -0.24 0.00 -0.01 -0.04 -0.05 0.09 0.50 58 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.02 0.02 0.01 63 1 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.02 -0.01 64 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 65 6 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 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 70 1 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 71 1 -0.01 0.01 0.02 0.00 0.01 0.01 0.00 0.00 0.00 72 1 0.00 -0.06 -0.03 0.00 -0.02 -0.01 -0.02 -0.02 0.00 73 1 0.15 -0.13 0.07 0.05 -0.04 0.02 0.02 -0.02 0.00 74 1 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.01 -0.01 -0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.02 0.04 0.00 0.01 -0.03 0.00 0.01 -0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 88 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 89 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 205 206 207 A A A Frequencies -- 1459.3375 1460.6852 1465.3008 Red. masses -- 1.4371 1.5661 1.3148 Frc consts -- 1.8032 1.9688 1.6633 IR Inten -- 13.4961 42.4633 36.2868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.03 0.00 0.00 0.01 2 6 0.01 -0.04 0.01 0.00 0.07 -0.03 -0.03 -0.02 0.01 3 6 0.00 0.06 0.01 0.00 -0.10 -0.02 0.00 0.00 0.01 4 6 0.03 -0.04 -0.02 -0.07 0.10 0.05 0.00 0.01 -0.01 5 6 0.00 0.00 0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 6 1 0.17 -0.25 -0.08 -0.28 0.41 0.14 -0.02 0.07 -0.04 7 1 -0.03 0.12 0.03 0.08 -0.31 -0.06 -0.01 -0.04 0.04 8 1 -0.03 0.03 0.00 0.03 0.00 -0.03 -0.01 0.01 -0.01 9 1 -0.04 0.17 -0.01 -0.10 -0.30 0.03 0.24 0.10 -0.03 10 8 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.02 12 8 -0.01 -0.02 0.00 0.02 0.03 0.00 0.00 0.00 0.00 13 1 -0.09 0.15 0.01 0.15 -0.24 -0.02 0.03 -0.06 -0.01 14 8 -0.01 0.00 0.01 0.03 -0.01 -0.03 0.00 0.00 0.00 15 1 0.07 0.10 -0.09 -0.18 -0.25 0.23 -0.01 -0.01 0.01 16 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 -0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.06 -0.01 0.01 -0.01 0.00 0.00 21 1 0.00 0.00 0.01 -0.01 -0.05 -0.01 0.00 -0.01 0.00 22 1 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 23 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.02 24 6 0.03 -0.02 0.02 0.02 -0.01 0.01 -0.06 0.06 -0.05 25 6 -0.06 -0.02 -0.01 -0.03 -0.01 0.00 0.01 -0.06 -0.01 26 6 0.11 -0.02 -0.01 0.06 -0.01 0.00 0.07 -0.01 0.01 27 6 -0.02 0.01 0.02 -0.03 0.00 0.01 0.02 0.04 -0.01 28 1 0.01 -0.02 -0.02 0.00 -0.01 -0.02 -0.05 0.00 0.00 29 1 0.22 0.10 -0.03 0.09 0.05 -0.02 0.13 0.27 -0.13 30 1 -0.35 0.08 0.18 -0.21 0.03 0.08 -0.26 -0.03 0.01 31 1 0.02 -0.15 -0.07 0.07 0.01 -0.09 -0.19 -0.31 0.10 32 1 -0.31 0.18 -0.21 -0.15 0.08 -0.11 0.46 -0.21 0.34 33 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 34 8 0.02 0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.02 0.02 35 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.02 36 1 -0.03 -0.05 0.02 -0.01 -0.02 0.01 -0.14 -0.19 0.08 37 8 -0.02 0.01 -0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.02 38 1 -0.18 -0.01 0.40 -0.12 -0.01 0.27 -0.12 0.00 0.27 39 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 43 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.03 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 45 6 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 0.03 0.02 0.01 46 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 47 1 0.04 -0.02 0.04 0.02 -0.01 0.02 -0.03 0.02 -0.03 48 1 0.03 -0.02 0.06 0.01 -0.01 0.02 -0.04 0.02 -0.02 49 1 0.16 0.09 0.06 0.07 0.04 0.03 -0.08 -0.05 -0.05 50 1 -0.03 -0.02 0.02 -0.01 -0.01 0.01 0.00 0.02 -0.01 51 1 0.03 0.03 0.00 0.01 0.02 0.00 0.00 -0.02 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 0.00 0.10 0.00 0.00 0.04 0.00 0.00 -0.02 56 8 0.02 0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 57 1 0.03 -0.05 -0.27 0.01 -0.02 -0.12 -0.02 0.03 0.15 58 6 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 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 -0.01 -0.01 0.00 0.01 0.01 0.01 63 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 64 1 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 65 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 73 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 -0.01 0.00 0.02 -0.05 0.01 -0.02 0.05 -0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 208 209 210 A A A Frequencies -- 1479.3082 1491.4168 1492.2236 Red. masses -- 1.1838 1.2117 1.2454 Frc consts -- 1.5263 1.5879 1.6340 IR Inten -- 50.0118 9.3445 20.6879 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 0.01 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 -0.01 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 0.00 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 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -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 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 43 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 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 1 0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.01 0.03 48 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 49 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.02 0.01 50 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 51 1 0.01 -0.04 0.01 0.00 0.00 0.00 0.01 0.03 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.01 -0.02 0.00 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 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 58 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.07 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 60 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 61 6 -0.01 -0.02 0.00 0.00 0.01 0.00 -0.03 -0.09 0.01 62 1 0.07 0.08 0.03 -0.03 -0.04 -0.02 0.36 0.49 0.21 63 1 0.05 0.08 -0.02 -0.01 -0.04 0.01 0.10 0.47 -0.17 64 1 0.00 0.11 0.01 0.00 -0.04 0.01 -0.02 0.51 -0.07 65 6 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 67 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.01 -0.08 0.05 0.00 0.00 0.00 0.00 0.01 -0.01 69 6 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.04 0.01 0.03 0.01 -0.07 -0.01 0.01 -0.01 -0.01 71 1 0.01 -0.06 -0.03 0.00 0.00 0.00 0.00 0.02 0.00 72 1 0.50 0.41 -0.27 0.00 0.00 0.00 -0.08 -0.07 0.04 73 1 -0.05 -0.02 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 74 1 0.00 -0.03 -0.04 -0.02 0.02 0.03 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 0.01 0.02 0.02 -0.01 -0.03 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 80 8 -0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 81 1 -0.43 -0.32 0.39 0.00 0.00 0.00 0.08 0.07 -0.07 82 6 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 83 8 0.00 0.00 0.00 0.00 0.05 0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 85 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.10 -0.01 0.00 0.01 0.00 87 1 0.00 -0.01 0.00 -0.11 -0.50 -0.05 -0.01 -0.04 0.00 88 1 0.00 -0.02 0.00 0.07 -0.51 -0.07 0.01 -0.04 -0.01 89 1 0.00 -0.01 0.01 0.02 -0.52 0.39 0.00 -0.04 0.03 211 212 213 A A A Frequencies -- 1496.2869 1510.3357 1512.4095 Red. masses -- 1.2476 1.1711 1.0961 Frc consts -- 1.6457 1.5740 1.4772 IR Inten -- 102.2649 26.0633 6.2128 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 -0.01 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.01 -0.01 9 1 0.00 0.00 0.00 -0.01 0.01 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 0.00 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 -0.01 -0.02 0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.04 -0.04 -0.03 0.02 -0.02 -0.01 17 8 0.00 0.00 0.00 -0.05 -0.01 0.02 -0.02 -0.01 0.02 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 19 6 0.00 0.00 0.00 -0.06 -0.05 -0.02 0.00 -0.06 0.04 20 1 0.00 0.00 0.00 0.66 0.07 -0.02 -0.19 0.44 -0.50 21 1 0.00 0.00 0.00 0.21 0.65 0.21 0.00 -0.01 -0.27 22 1 0.00 0.00 0.00 0.17 0.07 -0.02 0.23 0.59 0.20 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 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 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 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 -0.01 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 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.05 0.05 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.02 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.36 0.30 0.52 0.00 0.00 0.00 0.00 0.00 0.00 75 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 -0.01 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.39 -0.27 -0.50 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.03 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 214 215 216 A A A Frequencies -- 1512.8972 1514.1043 1520.2002 Red. masses -- 1.0478 1.0480 1.0476 Frc consts -- 1.4130 1.4155 1.4264 IR Inten -- 5.8878 6.9389 6.3335 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 0.01 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 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 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 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 -0.01 -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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 59 8 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.05 0.01 0.03 -0.03 -0.01 -0.04 62 1 0.00 0.00 0.00 0.51 -0.19 -0.49 -0.20 -0.19 -0.05 63 1 0.00 0.00 0.00 0.23 -0.40 0.22 0.65 0.10 0.08 64 1 0.00 0.00 0.00 -0.06 0.38 -0.24 0.09 0.19 0.65 65 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.01 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.02 -0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 86 6 0.06 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.08 0.36 0.36 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.04 -0.40 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.72 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 217 218 219 A A A Frequencies -- 1522.6559 1535.8463 1723.7104 Red. masses -- 1.0469 1.0550 8.6661 Frc consts -- 1.4301 1.4662 15.1706 IR Inten -- 6.8510 16.4877 92.4305 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.13 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 0.01 -0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.19 -0.42 0.33 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.12 0.10 8 1 0.00 0.00 0.00 0.02 -0.01 0.01 -0.32 0.37 0.10 9 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.11 -0.11 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 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 0.00 0.01 -0.01 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 0.00 0.02 -0.02 16 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.07 0.03 -0.03 17 8 0.00 0.00 0.00 0.02 0.00 -0.02 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.07 0.03 19 6 0.00 0.00 0.00 0.03 -0.02 -0.05 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.15 0.16 -0.19 -0.04 0.02 -0.03 21 1 0.00 0.00 0.00 -0.03 -0.18 0.64 0.00 0.00 -0.04 22 1 0.00 0.00 0.00 -0.59 0.24 0.25 0.03 0.04 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 0.00 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 0.01 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 -0.01 0.00 -0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 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 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 86 6 0.01 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.35 0.20 -0.51 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.46 0.11 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.09 -0.22 0.19 0.00 0.00 0.00 0.00 0.00 0.00 220 221 222 A A A Frequencies -- 1791.0088 1812.0852 1827.1498 Red. masses -- 12.0391 11.3812 11.2708 Frc consts -- 22.7531 22.0189 22.1694 IR Inten -- 349.7345 379.3348 180.1857 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.04 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.01 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 0.01 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 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.29 0.68 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.18 -0.43 0.19 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.03 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.09 0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.06 0.07 0.04 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 0.01 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 0.01 0.00 0.01 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 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 29 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 30 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.01 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 -0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 37 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.02 -0.02 0.20 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.01 0.00 -0.01 0.04 0.02 0.04 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 41 8 0.01 0.00 0.01 -0.02 -0.01 -0.02 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.05 -0.03 -0.03 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 45 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.06 0.03 0.06 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 49 1 0.00 0.00 0.00 0.02 0.03 0.02 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 52 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 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 0.01 0.01 -0.02 0.03 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.52 0.16 0.55 0.01 0.00 0.01 59 8 0.00 0.00 0.00 -0.04 0.01 -0.05 0.00 0.00 0.00 60 8 0.00 0.00 0.00 -0.33 -0.09 -0.35 -0.01 0.00 -0.01 61 6 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.12 -0.19 -0.08 0.00 0.00 0.00 63 1 0.00 0.00 0.00 -0.01 -0.14 0.09 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.04 -0.15 0.04 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.04 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.20 -0.06 71 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 74 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.07 -0.04 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 82 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.19 0.75 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 84 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.11 -0.48 85 1 0.00 0.00 0.00 -0.03 0.16 0.01 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.13 0.05 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.13 0.06 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.19 -0.12 223 224 225 A A A Frequencies -- 1857.0693 2968.1873 3007.1975 Red. masses -- 10.5230 1.0810 1.0846 Frc consts -- 21.3819 5.6111 5.7791 IR Inten -- 224.7966 44.4230 31.1550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.07 -0.02 -0.03 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 0.01 -0.05 -0.02 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.92 0.24 0.31 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 -0.07 0.01 0.02 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 -0.01 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 -0.03 -0.01 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 0.01 0.01 -0.01 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 -0.01 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 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 0.05 27 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.04 0.06 0.09 0.00 0.00 0.00 -0.01 -0.04 0.04 29 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.80 -0.59 31 1 -0.01 0.01 0.05 0.00 0.00 0.00 0.04 -0.01 0.04 32 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 33 8 -0.01 0.00 -0.01 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 -0.02 0.01 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 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 39 6 0.56 0.08 0.49 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.05 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 41 8 -0.34 -0.07 -0.31 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 6 -0.04 -0.01 -0.04 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 8 0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.15 0.41 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 226 227 228 A A A Frequencies -- 3027.7804 3028.2182 3047.5063 Red. masses -- 1.0849 1.0839 1.0846 Frc consts -- 5.8600 5.8560 5.9347 IR Inten -- 29.6832 56.9846 18.4984 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 0.06 -0.06 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 -0.21 -0.66 0.71 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 -0.04 0.03 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.06 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -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 0.00 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 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.03 -0.06 -0.04 -0.01 -0.03 -0.02 0.00 0.00 0.00 45 6 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 1 0.00 0.00 0.01 0.03 0.00 -0.03 0.01 0.00 -0.01 48 1 0.33 0.72 0.45 0.14 0.31 0.19 0.00 0.00 0.00 49 1 0.02 -0.07 0.04 0.01 -0.03 0.02 0.00 0.01 0.00 50 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 51 1 0.00 -0.01 -0.07 0.00 -0.01 -0.04 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 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 -0.01 0.00 0.00 0.00 0.00 67 6 0.03 0.00 0.02 -0.07 0.01 -0.03 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.34 0.06 -0.18 0.79 -0.15 0.41 0.00 0.00 0.00 72 1 0.04 -0.02 0.02 -0.09 0.05 -0.05 0.00 0.00 0.00 73 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 74 1 0.01 -0.02 0.02 -0.03 0.06 -0.04 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 229 230 231 A A A Frequencies -- 3049.8409 3065.8595 3077.4059 Red. masses -- 1.0821 1.0859 1.0660 Frc consts -- 5.9302 6.0138 5.9479 IR Inten -- 9.4326 11.4074 35.9774 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 -0.01 -0.02 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.17 0.16 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.20 -0.07 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.10 -0.27 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 -0.01 0.01 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 0.06 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 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 1 -0.67 -0.09 0.73 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.02 50 1 -0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 -0.01 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 64 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 65 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 68 6 0.00 0.00 0.00 0.02 -0.01 0.01 -0.05 0.03 -0.03 69 6 0.00 0.00 0.00 0.01 -0.03 -0.07 0.00 0.00 -0.01 70 1 0.00 0.00 0.00 -0.11 0.00 -0.15 -0.09 0.00 -0.12 71 1 0.03 -0.01 0.02 -0.04 0.01 -0.02 0.08 -0.01 0.04 72 1 0.00 0.00 0.00 -0.18 0.10 -0.12 0.59 -0.32 0.37 73 1 0.00 0.00 0.00 -0.11 0.32 0.89 -0.02 0.06 0.16 74 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 -0.05 0.13 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 -0.03 0.14 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.10 -0.15 232 233 234 A A A Frequencies -- 3077.4319 3077.5161 3078.4142 Red. masses -- 1.0364 1.0421 1.0859 Frc consts -- 5.7828 5.8149 6.0628 IR Inten -- 31.2769 14.2993 21.5434 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 -0.01 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 0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.05 -0.35 -0.34 0.00 0.03 0.03 0.00 0.00 0.00 21 1 -0.41 0.15 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 22 1 0.16 -0.21 0.56 -0.01 0.02 -0.04 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 45 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.07 0.04 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.07 0.04 49 1 0.00 0.00 0.00 -0.03 0.09 -0.05 -0.30 0.82 -0.46 50 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.06 51 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 58 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 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 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 64 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 65 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.02 0.01 -0.01 0.03 -0.02 0.02 -0.01 0.00 0.00 69 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 70 1 -0.04 0.00 -0.05 0.03 0.00 0.04 -0.01 0.00 -0.01 71 1 0.03 -0.01 0.02 -0.04 0.01 -0.02 0.01 0.00 0.01 72 1 0.25 -0.14 0.16 -0.33 0.18 -0.21 0.06 -0.03 0.04 73 1 -0.01 0.02 0.07 0.01 -0.03 -0.09 0.00 0.01 0.01 74 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.01 -0.01 -0.01 0.03 -0.02 0.00 0.00 0.00 87 1 0.15 -0.03 0.08 0.53 -0.11 0.28 -0.05 0.01 -0.03 88 1 -0.11 -0.02 0.09 -0.39 -0.07 0.31 0.04 0.01 -0.03 89 1 -0.01 -0.06 -0.09 -0.04 -0.22 -0.32 0.00 0.02 0.03 235 236 237 A A A Frequencies -- 3086.5219 3089.1358 3097.0776 Red. masses -- 1.0292 1.0860 1.0859 Frc consts -- 5.7769 6.1059 6.1369 IR Inten -- 20.8879 18.4181 22.4039 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 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.07 -0.03 -0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -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 0.00 0.00 0.00 0.87 0.39 0.26 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.05 0.01 0.02 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 -0.01 -0.02 -0.12 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 -0.01 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 0.00 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 0.01 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 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 -0.02 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.21 0.25 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.13 0.20 0.57 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.63 -0.02 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.06 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 70 1 0.00 0.00 0.01 0.00 0.00 0.00 0.59 -0.01 0.76 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 72 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.09 -0.05 0.06 73 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.07 0.20 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 238 239 240 A A A Frequencies -- 3105.2682 3109.6834 3114.5697 Red. masses -- 1.0866 1.0872 1.0872 Frc consts -- 6.1734 6.1941 6.2140 IR Inten -- 13.4031 6.7728 18.0062 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 0.02 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 -0.03 -0.01 -0.01 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 -0.01 -0.01 -0.03 -0.18 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 -0.05 -0.05 0.04 0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.01 0.00 -0.01 -0.06 0.02 -0.05 0.00 0.00 0.00 28 1 0.00 -0.02 0.02 -0.02 -0.04 0.05 0.00 0.00 0.00 29 1 -0.01 0.04 0.12 0.00 0.00 -0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 -0.05 0.03 0.00 0.00 0.00 31 1 0.10 -0.03 0.09 0.68 -0.21 0.65 0.00 0.00 0.00 32 1 0.64 0.61 -0.42 -0.09 -0.09 0.06 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 45 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.04 49 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 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 0.03 0.15 0.98 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 74 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.03 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 241 242 243 A A A Frequencies -- 3119.9306 3122.7128 3133.3521 Red. masses -- 1.0879 1.0886 1.0878 Frc consts -- 6.2390 6.2543 6.2925 IR Inten -- 24.2895 10.1023 6.4738 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 -0.01 -0.01 -0.08 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 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 0.10 0.05 0.03 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 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 0.06 0.14 0.96 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 0.01 0.01 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.08 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 -0.01 0.00 -0.01 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.34 0.93 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 0.13 -0.04 0.13 -0.01 0.00 -0.01 32 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.08 -0.08 0.05 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 -0.01 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.03 -0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.08 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.36 0.76 -0.53 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 244 245 246 A A A Frequencies -- 3154.2495 3157.7992 3166.5623 Red. masses -- 1.1070 1.1065 1.1083 Frc consts -- 6.4890 6.5009 6.5473 IR Inten -- 24.3593 18.5508 13.6906 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 0.01 0.00 -0.02 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 -0.05 0.01 -0.08 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.06 0.33 0.31 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.49 -0.18 -0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.19 -0.24 0.64 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.02 0.06 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.04 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.22 -0.65 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.70 -0.03 -0.10 65 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.58 0.12 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.55 -0.10 0.46 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.01 -0.07 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 247 248 249 A A A Frequencies -- 3171.3135 3177.1792 3188.8521 Red. masses -- 1.0860 1.1083 1.1074 Frc consts -- 6.4351 6.5916 6.6348 IR Inten -- 4.1339 17.3358 13.4757 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 -0.06 0.06 0.05 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.07 -0.50 -0.49 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.66 -0.24 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.03 0.03 -0.04 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.01 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.02 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.14 -0.22 0.96 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 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 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.09 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.05 -0.10 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.30 0.06 -0.23 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.49 -0.74 250 251 252 A A A Frequencies -- 3199.0410 3227.8374 3510.4165 Red. masses -- 1.1079 1.0912 1.0666 Frc consts -- 6.6802 6.6987 7.7442 IR Inten -- 9.7035 2.7086 627.3224 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 0.03 -0.01 -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 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.34 0.13 0.93 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 0.01 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 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 -0.01 0.02 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 -0.05 -0.02 -0.04 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.05 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.41 -0.49 0.62 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.08 0.12 0.31 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.28 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 65 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.73 0.31 0.60 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 253 254 255 A A A Frequencies -- 3575.7785 3611.5821 3677.3410 Red. masses -- 1.0687 1.0659 1.0646 Frc consts -- 8.0509 8.1918 8.4821 IR Inten -- 557.9518 319.5230 68.9078 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 -0.01 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 0.00 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 -0.01 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 -0.06 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.92 -0.20 0.33 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 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 -0.02 0.00 0.00 -0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 77 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.91 -0.41 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.02 -0.03 80 8 0.00 0.00 0.00 -0.05 0.03 -0.03 0.00 0.00 0.00 81 1 0.01 0.00 0.01 0.81 -0.41 0.41 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 256 257 258 A A A Frequencies -- 3696.6753 3704.9437 3712.2785 Red. masses -- 1.0657 1.0647 1.0655 Frc consts -- 8.5808 8.6109 8.6514 IR Inten -- 127.7086 90.4228 28.7898 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 0.01 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.12 -0.06 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 -0.02 15 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.56 0.76 0.28 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 50 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.97 -0.22 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 -0.05 -0.03 0.00 0.00 0.00 0.00 57 1 0.01 0.01 0.00 0.88 0.47 -0.07 -0.01 0.00 0.00 58 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 259 260 261 A A A Frequencies -- 3718.9637 3726.8039 3727.8728 Red. masses -- 1.0658 1.0653 1.0660 Frc consts -- 8.6849 8.7172 8.7282 IR Inten -- 57.9393 11.1918 30.2570 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 0.01 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 -0.06 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.88 0.44 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.08 0.10 0.04 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 0.01 0.01 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 0.02 -0.02 -0.05 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.27 0.41 0.87 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 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 8 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 78 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.04 79 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.53 -0.43 0.72 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 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 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 8 and mass 15.99491 Atom 53 has atomic number 8 and mass 15.99491 Atom 54 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 58 has atomic number 6 and mass 12.00000 Atom 59 has atomic number 8 and mass 15.99491 Atom 60 has atomic number 8 and mass 15.99491 Atom 61 has atomic number 6 and mass 12.00000 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 1 and mass 1.00783 Atom 64 has atomic number 1 and mass 1.00783 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 6 and mass 12.00000 Atom 68 has atomic number 6 and mass 12.00000 Atom 69 has atomic number 6 and mass 12.00000 Atom 70 has atomic number 1 and mass 1.00783 Atom 71 has atomic number 1 and mass 1.00783 Atom 72 has atomic number 1 and mass 1.00783 Atom 73 has atomic number 1 and mass 1.00783 Atom 74 has atomic number 1 and mass 1.00783 Atom 75 has atomic number 8 and mass 15.99491 Atom 76 has atomic number 8 and mass 15.99491 Atom 77 has atomic number 1 and mass 1.00783 Atom 78 has atomic number 8 and mass 15.99491 Atom 79 has atomic number 1 and mass 1.00783 Atom 80 has atomic number 8 and mass 15.99491 Atom 81 has atomic number 1 and mass 1.00783 Atom 82 has atomic number 6 and mass 12.00000 Atom 83 has atomic number 8 and mass 15.99491 Atom 84 has atomic number 8 and mass 15.99491 Atom 85 has atomic number 1 and mass 1.00783 Atom 86 has atomic number 6 and mass 12.00000 Atom 87 has atomic number 1 and mass 1.00783 Atom 88 has atomic number 1 and mass 1.00783 Atom 89 has atomic number 1 and mass 1.00783 Molecular mass: 746.17530 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99787 0.02499 -0.06019 Y -0.03331 0.98937 -0.14153 Z 0.05601 0.14323 0.98810 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00591 0.00118 0.00110 Rotational constants (GHZ): 0.12313 0.02452 0.02291 Zero-point vibrational energy 1844598.8 (Joules/Mol) 440.86969 (Kcal/Mol) Warning -- explicit consideration of 85 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 12.28 16.36 25.71 30.23 35.79 (Kelvin) 37.45 50.53 57.17 64.38 71.07 77.13 88.84 99.93 103.21 114.53 121.71 129.72 135.96 139.19 143.52 155.53 163.07 166.63 174.78 187.54 190.30 200.70 206.20 208.52 218.25 220.25 232.33 247.29 268.12 278.27 281.38 299.26 309.34 316.91 320.88 350.10 353.04 364.36 374.36 389.59 399.88 407.28 421.86 438.18 447.63 458.31 462.95 469.54 473.47 483.69 510.01 511.18 513.80 541.18 549.79 559.79 567.62 575.04 584.31 591.09 614.41 631.10 636.76 647.08 654.50 669.18 678.36 697.94 703.90 719.35 721.55 738.83 744.43 782.36 793.10 812.14 827.71 845.81 868.78 882.13 893.61 908.98 920.09 942.25 942.56 953.94 963.84 965.15 1019.95 1030.65 1055.44 1085.22 1088.37 1099.53 1112.22 1129.26 1159.18 1176.09 1182.06 1194.03 1205.90 1220.51 1227.40 1241.42 1242.27 1271.06 1278.43 1286.50 1305.83 1318.19 1326.81 1355.86 1363.41 1373.62 1380.08 1402.21 1423.10 1434.35 1459.19 1465.55 1476.87 1480.33 1497.71 1514.57 1517.53 1522.21 1527.57 1546.73 1556.40 1563.68 1583.03 1589.57 1591.81 1597.52 1607.87 1616.26 1634.70 1639.14 1643.78 1650.59 1652.39 1664.45 1666.45 1670.30 1674.42 1701.18 1701.65 1702.91 1718.10 1723.18 1731.30 1742.76 1753.55 1760.94 1765.67 1772.32 1776.42 1781.79 1805.74 1818.23 1833.67 1843.29 1849.96 1860.38 1864.14 1870.85 1876.64 1884.77 1890.61 1903.86 1912.27 1913.30 1917.43 1939.42 1940.74 1948.95 1951.52 1966.42 1974.78 1979.09 1981.33 1989.81 1999.65 2001.71 2003.11 2009.00 2012.59 2016.47 2020.44 2027.30 2032.12 2046.00 2048.17 2054.90 2062.67 2065.23 2072.97 2080.62 2091.07 2099.66 2101.60 2108.24 2128.39 2145.81 2146.97 2152.82 2173.03 2176.02 2176.72 2178.46 2187.23 2190.76 2209.74 2480.03 2576.86 2607.18 2628.86 2671.91 4270.55 4326.68 4356.30 4356.93 4384.68 4388.04 4411.08 4427.70 4427.73 4427.85 4429.15 4440.81 4444.57 4456.00 4467.78 4474.14 4481.17 4488.88 4492.88 4508.19 4538.26 4543.36 4555.97 4562.81 4571.25 4588.04 4602.70 4644.13 5050.70 5144.74 5196.25 5290.87 5318.68 5330.58 5341.13 5350.75 5362.03 5363.57 Zero-point correction= 0.702571 (Hartree/Particle) Thermal correction to Energy= 0.753053 Thermal correction to Enthalpy= 0.753997 Thermal correction to Gibbs Free Energy= 0.613462 Sum of electronic and zero-point Energies= -2856.266868 Sum of electronic and thermal Energies= -2856.216386 Sum of electronic and thermal Enthalpies= -2856.215442 Sum of electronic and thermal Free Energies= -2856.355977 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 472.548 189.113 295.780 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.709 Rotational 0.889 2.981 39.671 Vibrational 470.770 183.151 210.400 Vibration 1 0.593 1.987 8.326 Vibration 2 0.593 1.987 7.756 Vibration 3 0.593 1.986 6.858 Vibration 4 0.593 1.986 6.536 Vibration 5 0.593 1.985 6.201 Vibration 6 0.593 1.985 6.111 Vibration 7 0.594 1.982 5.517 Vibration 8 0.594 1.981 5.272 Vibration 9 0.595 1.980 5.037 Vibration 10 0.595 1.978 4.842 Vibration 11 0.596 1.976 4.680 Vibration 12 0.597 1.973 4.401 Vibration 13 0.598 1.969 4.169 Vibration 14 0.598 1.967 4.105 Vibration 15 0.600 1.963 3.901 Vibration 16 0.601 1.960 3.781 Vibration 17 0.602 1.956 3.657 Vibration 18 0.603 1.953 3.565 Vibration 19 0.603 1.952 3.519 Vibration 20 0.604 1.949 3.459 Vibration 21 0.606 1.943 3.303 Vibration 22 0.607 1.938 3.211 Vibration 23 0.608 1.936 3.169 Vibration 24 0.609 1.931 3.077 Vibration 25 0.612 1.923 2.941 Vibration 26 0.612 1.921 2.913 Vibration 27 0.615 1.914 2.811 Vibration 28 0.616 1.910 2.759 Vibration 29 0.616 1.908 2.738 Vibration 30 0.619 1.901 2.651 Vibration 31 0.619 1.899 2.634 Vibration 32 0.622 1.890 2.532 Vibration 33 0.626 1.877 2.415 Vibration 34 0.632 1.859 2.264 Vibration 35 0.635 1.849 2.195 Vibration 36 0.636 1.846 2.174 Vibration 37 0.641 1.828 2.061 Vibration 38 0.645 1.818 2.001 Vibration 39 0.647 1.810 1.957 Vibration 40 0.649 1.806 1.934 Vibration 41 0.659 1.774 1.778 Vibration 42 0.660 1.770 1.764 Vibration 43 0.664 1.757 1.708 Vibration 44 0.668 1.745 1.660 Vibration 45 0.674 1.727 1.591 Vibration 46 0.679 1.714 1.546 Vibration 47 0.682 1.705 1.515 Vibration 48 0.688 1.686 1.455 Vibration 49 0.695 1.665 1.392 Vibration 50 0.700 1.653 1.356 Vibration 51 0.705 1.638 1.318 Vibration 52 0.707 1.632 1.301 Vibration 53 0.710 1.623 1.278 Vibration 54 0.712 1.617 1.265 Vibration 55 0.717 1.603 1.230 Vibration 56 0.730 1.566 1.146 Vibration 57 0.731 1.564 1.143 Vibration 58 0.732 1.561 1.135 Vibration 59 0.747 1.521 1.055 Vibration 60 0.752 1.508 1.031 Vibration 61 0.757 1.494 1.004 Vibration 62 0.761 1.482 0.983 Vibration 63 0.766 1.471 0.964 Vibration 64 0.771 1.457 0.940 Vibration 65 0.775 1.447 0.924 Vibration 66 0.789 1.411 0.868 Vibration 67 0.799 1.386 0.831 Vibration 68 0.802 1.377 0.819 Vibration 69 0.809 1.361 0.797 Vibration 70 0.813 1.350 0.781 Vibration 71 0.823 1.327 0.751 Vibration 72 0.828 1.313 0.733 Vibration 73 0.841 1.283 0.696 Vibration 74 0.845 1.274 0.686 Vibration 75 0.855 1.250 0.658 Vibration 76 0.857 1.247 0.654 Vibration 77 0.869 1.220 0.625 Vibration 78 0.872 1.211 0.616 Vibration 79 0.899 1.153 0.557 Vibration 80 0.907 1.137 0.542 Vibration 81 0.920 1.108 0.515 Vibration 82 0.932 1.085 0.494 Vibration 83 0.945 1.058 0.471 Vibration 84 0.962 1.024 0.443 Vibration 85 0.972 1.004 0.428 Q Log10(Q) Ln(Q) Total Bot 0.672469-282 -282.172328 -649.725796 Total V=0 0.970543D+41 40.987015 94.376089 Vib (Bot) 0.804233-299 -299.094618 -688.690810 Vib (Bot) 1 0.242780D+02 1.385213 3.189571 Vib (Bot) 2 0.182190D+02 1.260524 2.902465 Vib (Bot) 3 0.115918D+02 1.064151 2.450299 Vib (Bot) 4 0.985870D+01 0.993820 2.288355 Vib (Bot) 5 0.832462D+01 0.920364 2.119217 Vib (Bot) 6 0.795588D+01 0.900688 2.073912 Vib (Bot) 7 0.589311D+01 0.770345 1.773785 Vib (Bot) 8 0.520745D+01 0.716625 1.650090 Vib (Bot) 9 0.462233D+01 0.664861 1.530899 Vib (Bot) 10 0.418543D+01 0.621740 1.431609 Vib (Bot) 11 0.385488D+01 0.586011 1.349340 Vib (Bot) 12 0.334370D+01 0.524227 1.207078 Vib (Bot) 13 0.296961D+01 0.472700 1.088432 Vib (Bot) 14 0.287449D+01 0.458561 1.055876 Vib (Bot) 15 0.258742D+01 0.412868 0.950663 Vib (Bot) 16 0.243266D+01 0.386082 0.888987 Vib (Bot) 17 0.228036D+01 0.358003 0.824332 Vib (Bot) 18 0.217399D+01 0.337257 0.776563 Vib (Bot) 19 0.212278D+01 0.326906 0.752729 Vib (Bot) 20 0.205743D+01 0.313324 0.721456 Vib (Bot) 21 0.189545D+01 0.277712 0.639456 Vib (Bot) 22 0.180575D+01 0.256658 0.590977 Vib (Bot) 23 0.176623D+01 0.247048 0.568848 Vib (Bot) 24 0.168167D+01 0.225741 0.519788 Vib (Bot) 25 0.156389D+01 0.194206 0.447175 Vib (Bot) 26 0.154048D+01 0.187655 0.432091 Vib (Bot) 27 0.145787D+01 0.163718 0.376975 Vib (Bot) 28 0.141754D+01 0.151534 0.348921 Vib (Bot) 29 0.140113D+01 0.146478 0.337278 Vib (Bot) 30 0.133609D+01 0.125836 0.289748 Vib (Bot) 31 0.132342D+01 0.121696 0.280217 Vib (Bot) 32 0.125139D+01 0.097392 0.224254 Vib (Bot) 33 0.117178D+01 0.068845 0.158522 Vib (Bot) 34 0.107538D+01 0.031564 0.072679 Vib (Bot) 35 0.103351D+01 0.014316 0.032964 Vib (Bot) 36 0.102127D+01 0.009141 0.021048 Vib (Bot) 37 0.955656D+00 -0.019699 -0.045358 Vib (Bot) 38 0.921914D+00 -0.035309 -0.081303 Vib (Bot) 39 0.897930D+00 -0.046757 -0.107663 Vib (Bot) 40 0.885789D+00 -0.052670 -0.121276 Vib (Bot) 41 0.804591D+00 -0.094425 -0.217421 Vib (Bot) 42 0.797119D+00 -0.098477 -0.226751 Vib (Bot) 43 0.769495D+00 -0.113794 -0.262020 Vib (Bot) 44 0.746425D+00 -0.127014 -0.292460 Vib (Bot) 45 0.713437D+00 -0.146645 -0.337662 Vib (Bot) 46 0.692520D+00 -0.159568 -0.367418 Vib (Bot) 47 0.678096D+00 -0.168709 -0.388467 Vib (Bot) 48 0.651069D+00 -0.186373 -0.429139 Vib (Bot) 49 0.622847D+00 -0.205619 -0.473455 Vib (Bot) 50 0.607381D+00 -0.216539 -0.498599 Vib (Bot) 51 0.590651D+00 -0.228669 -0.526529 Vib (Bot) 52 0.583606D+00 -0.233880 -0.538529 Vib (Bot) 53 0.573822D+00 -0.241223 -0.555436 Vib (Bot) 54 0.568104D+00 -0.245572 -0.565451 Vib (Bot) 55 0.553668D+00 -0.256751 -0.591190 Vib (Bot) 56 0.518974D+00 -0.284855 -0.655902 Vib (Bot) 57 0.517498D+00 -0.286091 -0.658749 Vib (Bot) 58 0.514249D+00 -0.288827 -0.665048 Vib (Bot) 59 0.481976D+00 -0.316975 -0.729861 Vib (Bot) 60 0.472458D+00 -0.325637 -0.749806 Vib (Bot) 61 0.461742D+00 -0.335601 -0.772749 Vib (Bot) 62 0.453593D+00 -0.343333 -0.790554 Vib (Bot) 63 0.446059D+00 -0.350607 -0.807303 Vib (Bot) 64 0.436908D+00 -0.359610 -0.828032 Vib (Bot) 65 0.430384D+00 -0.366144 -0.843078 Vib (Bot) 66 0.408960D+00 -0.388320 -0.894139 Vib (Bot) 67 0.394537D+00 -0.403912 -0.930043 Vib (Bot) 68 0.389806D+00 -0.409152 -0.942106 Vib (Bot) 69 0.381376D+00 -0.418647 -0.963970 Vib (Bot) 70 0.375474D+00 -0.425421 -0.979567 Vib (Bot) 71 0.364148D+00 -0.438721 -1.010194 Vib (Bot) 72 0.357300D+00 -0.446967 -1.029179 Vib (Bot) 73 0.343260D+00 -0.464377 -1.069268 Vib (Bot) 74 0.339136D+00 -0.469626 -1.081354 Vib (Bot) 75 0.328734D+00 -0.483156 -1.112508 Vib (Bot) 76 0.327284D+00 -0.485075 -1.116927 Vib (Bot) 77 0.316195D+00 -0.500045 -1.151396 Vib (Bot) 78 0.312708D+00 -0.504861 -1.162485 Vib (Bot) 79 0.290324D+00 -0.537117 -1.236758 Vib (Bot) 80 0.284357D+00 -0.546136 -1.257524 Vib (Bot) 81 0.274144D+00 -0.562021 -1.294102 Vib (Bot) 82 0.266127D+00 -0.574911 -1.323782 Vib (Bot) 83 0.257166D+00 -0.589787 -1.358034 Vib (Bot) 84 0.246311D+00 -0.608517 -1.401161 Vib (Bot) 85 0.240256D+00 -0.619326 -1.426050 Vib (V=0) 0.116071D+25 24.064724 55.411075 Vib (V=0) 1 0.247832D+02 1.394157 3.210165 Vib (V=0) 2 0.187259D+02 1.272442 2.929905 Vib (V=0) 3 0.121026D+02 1.082878 2.493420 Vib (V=0) 4 0.103714D+02 1.015836 2.339050 Vib (V=0) 5 0.883962D+01 0.946434 2.179244 Vib (V=0) 6 0.847158D+01 0.927964 2.136717 Vib (V=0) 7 0.641429D+01 0.807148 1.858528 Vib (V=0) 8 0.573140D+01 0.758261 1.745960 Vib (V=0) 9 0.514929D+01 0.711748 1.638859 Vib (V=0) 10 0.471519D+01 0.673499 1.550788 Vib (V=0) 11 0.438717D+01 0.642185 1.478685 Vib (V=0) 12 0.388088D+01 0.588930 1.356061 Vib (V=0) 13 0.351141D+01 0.545482 1.256018 Vib (V=0) 14 0.341765D+01 0.533728 1.228954 Vib (V=0) 15 0.313529D+01 0.496278 1.142722 Vib (V=0) 16 0.298352D+01 0.474728 1.093103 Vib (V=0) 17 0.283453D+01 0.452481 1.041876 Vib (V=0) 18 0.273074D+01 0.436281 1.004574 Vib (V=0) 19 0.268087D+01 0.428276 0.986143 Vib (V=0) 20 0.261731D+01 0.417855 0.962147 Vib (V=0) 21 0.246029D+01 0.390986 0.900279 Vib (V=0) 22 0.237370D+01 0.375425 0.864449 Vib (V=0) 23 0.233564D+01 0.368406 0.848286 Vib (V=0) 24 0.225443D+01 0.353036 0.812896 Vib (V=0) 25 0.214187D+01 0.330794 0.761681 Vib (V=0) 26 0.211959D+01 0.326251 0.751221 Vib (V=0) 27 0.204123D+01 0.309891 0.713551 Vib (V=0) 28 0.200313D+01 0.301710 0.694713 Vib (V=0) 29 0.198767D+01 0.298344 0.686963 Vib (V=0) 30 0.192658D+01 0.284788 0.655748 Vib (V=0) 31 0.191472D+01 0.282105 0.649571 Vib (V=0) 32 0.184758D+01 0.266604 0.613877 Vib (V=0) 33 0.177399D+01 0.248952 0.573234 Vib (V=0) 34 0.168594D+01 0.226842 0.522323 Vib (V=0) 35 0.164811D+01 0.216986 0.499628 Vib (V=0) 36 0.163710D+01 0.214075 0.492926 Vib (V=0) 37 0.157855D+01 0.198259 0.456509 Vib (V=0) 38 0.154877D+01 0.189988 0.437463 Vib (V=0) 39 0.152775D+01 0.184053 0.423799 Vib (V=0) 40 0.151716D+01 0.181032 0.416843 Vib (V=0) 41 0.144729D+01 0.160557 0.369696 Vib (V=0) 42 0.144096D+01 0.158651 0.365307 Vib (V=0) 43 0.141767D+01 0.151576 0.349017 Vib (V=0) 44 0.139842D+01 0.145636 0.335340 Vib (V=0) 45 0.137120D+01 0.137101 0.315687 Vib (V=0) 46 0.135416D+01 0.131669 0.303179 Vib (V=0) 47 0.134250D+01 0.127916 0.294537 Vib (V=0) 48 0.132091D+01 0.120873 0.278320 Vib (V=0) 49 0.129871D+01 0.113512 0.261372 Vib (V=0) 50 0.128671D+01 0.109480 0.252088 Vib (V=0) 51 0.127387D+01 0.105124 0.242057 Vib (V=0) 52 0.126850D+01 0.103291 0.237837 Vib (V=0) 53 0.126110D+01 0.100749 0.231984 Vib (V=0) 54 0.125680D+01 0.099265 0.228567 Vib (V=0) 55 0.124602D+01 0.095526 0.219956 Vib (V=0) 56 0.122065D+01 0.086590 0.199382 Vib (V=0) 57 0.121959D+01 0.086212 0.198512 Vib (V=0) 58 0.121725D+01 0.085381 0.196597 Vib (V=0) 59 0.119448D+01 0.077178 0.177710 Vib (V=0) 60 0.118791D+01 0.074783 0.172193 Vib (V=0) 61 0.118059D+01 0.072100 0.166016 Vib (V=0) 62 0.117509D+01 0.070071 0.161345 Vib (V=0) 63 0.117005D+01 0.068205 0.157048 Vib (V=0) 64 0.116399D+01 0.065951 0.151858 Vib (V=0) 65 0.115972D+01 0.064353 0.148178 Vib (V=0) 66 0.114595D+01 0.059165 0.136232 Vib (V=0) 67 0.113691D+01 0.055728 0.128318 Vib (V=0) 68 0.113399D+01 0.054611 0.125746 Vib (V=0) 69 0.112885D+01 0.052635 0.121196 Vib (V=0) 70 0.112528D+01 0.051262 0.118036 Vib (V=0) 71 0.111855D+01 0.048655 0.112033 Vib (V=0) 72 0.111454D+01 0.047097 0.108445 Vib (V=0) 73 0.110649D+01 0.043947 0.101191 Vib (V=0) 74 0.110416D+01 0.043033 0.099088 Vib (V=0) 75 0.109839D+01 0.040755 0.093842 Vib (V=0) 76 0.109759D+01 0.040441 0.093118 Vib (V=0) 77 0.109159D+01 0.038060 0.087636 Vib (V=0) 78 0.108973D+01 0.037321 0.085934 Vib (V=0) 79 0.107818D+01 0.032690 0.075271 Vib (V=0) 80 0.107520D+01 0.031491 0.072510 Vib (V=0) 81 0.107022D+01 0.029475 0.067868 Vib (V=0) 82 0.106641D+01 0.027925 0.064301 Vib (V=0) 83 0.106226D+01 0.026230 0.060397 Vib (V=0) 84 0.105738D+01 0.024230 0.055791 Vib (V=0) 85 0.105473D+01 0.023140 0.053283 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.801155D+09 8.903717 20.501565 Rotational 0.104370D+09 8.018574 18.463449 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007194 0.000010295 -0.000011988 2 6 0.000008186 0.000013346 -0.000000598 3 6 0.000004514 0.000004278 -0.000001682 4 6 -0.000006993 -0.000007793 0.000010232 5 6 0.000003328 -0.000000935 0.000006963 6 1 0.000000727 0.000000734 -0.000000769 7 1 0.000002668 0.000001134 -0.000001539 8 1 -0.000001972 0.000001664 0.000000904 9 1 -0.000002370 0.000001540 -0.000000570 10 8 0.000006755 -0.000004342 0.000001008 11 8 -0.000011465 -0.000011243 -0.000000462 12 8 -0.000002698 -0.000000984 0.000002712 13 1 -0.000003469 0.000002346 -0.000001682 14 8 0.000003310 0.000005598 -0.000003764 15 1 -0.000000045 -0.000001355 -0.000001895 16 6 0.000001444 -0.000002916 0.000014700 17 8 -0.000000301 -0.000004184 -0.000000706 18 8 -0.000004677 0.000002645 -0.000000794 19 6 0.000005090 0.000003849 0.000004262 20 1 -0.000000766 -0.000001168 0.000000851 21 1 0.000002411 0.000002489 0.000001912 22 1 -0.000001549 -0.000002531 0.000001085 23 6 0.000000785 -0.000003072 0.000001784 24 6 0.000008442 -0.000007127 0.000020278 25 6 -0.000003681 0.000006074 -0.000001060 26 6 -0.000010437 -0.000003339 0.000009871 27 6 0.000000551 0.000013484 0.000005478 28 1 0.000000364 0.000001902 0.000001238 29 1 0.000000581 0.000000373 0.000001891 30 1 0.000001637 0.000002092 0.000000746 31 1 0.000000437 -0.000000089 -0.000000964 32 1 0.000000696 -0.000001345 -0.000002137 33 8 -0.000000238 0.000003725 -0.000015114 34 8 -0.000005580 0.000009666 -0.000003861 35 8 0.000000989 -0.000000126 0.000003878 36 1 -0.000000184 0.000000546 0.000001475 37 8 0.000007155 0.000000617 -0.000007457 38 1 0.000004585 0.000000261 0.000006484 39 6 -0.000000106 0.000003558 0.000002870 40 8 0.000000468 -0.000000125 -0.000000766 41 8 -0.000002604 0.000002096 -0.000002923 42 6 -0.000005466 -0.000000879 -0.000002753 43 6 -0.000002556 0.000000360 0.000002408 44 6 -0.000003038 0.000002090 0.000004712 45 6 0.000003833 0.000004639 -0.000002991 46 6 0.000002200 -0.000008180 0.000000186 47 1 0.000002164 0.000001670 0.000000308 48 1 0.000000209 -0.000002208 0.000002540 49 1 0.000000540 -0.000001631 0.000000555 50 1 -0.000000251 0.000001687 0.000000900 51 1 0.000000983 -0.000000928 -0.000000304 52 8 -0.000005356 0.000001029 0.000001702 53 8 0.000000883 -0.000000153 -0.000003813 54 8 0.000000530 -0.000001613 -0.000001590 55 1 0.000000184 -0.000000079 -0.000001197 56 8 0.000002069 -0.000006416 0.000003921 57 1 0.000001368 0.000000682 -0.000000631 58 6 -0.000002456 0.000004169 -0.000002044 59 8 0.000000004 -0.000001814 -0.000002953 60 8 -0.000000268 -0.000002117 0.000000049 61 6 0.000000298 -0.000000408 -0.000003337 62 1 -0.000000585 -0.000000641 -0.000003006 63 1 -0.000000866 0.000000026 -0.000002310 64 1 -0.000000550 -0.000000336 -0.000001662 65 6 -0.000004689 0.000001655 0.000001000 66 6 -0.000005634 -0.000000988 -0.000003719 67 6 0.000002806 0.000003144 -0.000004606 68 6 -0.000007421 -0.000009384 0.000002042 69 6 0.000006594 -0.000000096 -0.000002179 70 1 0.000000200 -0.000002667 -0.000002645 71 1 -0.000000570 -0.000001363 -0.000000956 72 1 0.000001069 -0.000002220 -0.000003631 73 1 0.000000350 -0.000003325 -0.000000080 74 1 -0.000000044 -0.000001108 -0.000000644 75 8 0.000005866 -0.000005507 -0.000002722 76 8 0.000001586 0.000000541 -0.000003186 77 1 -0.000001017 0.000000298 -0.000002841 78 8 -0.000002306 -0.000002673 0.000000447 79 1 0.000000542 -0.000001100 -0.000005072 80 8 0.000006847 0.000002149 -0.000002401 81 1 -0.000000637 -0.000002425 -0.000001707 82 6 0.000004224 -0.000002208 0.000000742 83 8 -0.000000343 -0.000000798 0.000000575 84 8 -0.000001536 0.000001013 0.000000056 85 1 -0.000001191 0.000001960 -0.000000701 86 6 0.000000789 -0.000001148 0.000001001 87 1 0.000000713 -0.000000725 0.000001082 88 1 0.000000399 -0.000001431 0.000000660 89 1 0.000000736 -0.000002179 0.000000906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020278 RMS 0.000004045 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Leave Link 716 at Thu Mar 27 18:14:20 2014, MaxMem= 1048576000 cpu: 4.5 (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 0.000015974 RMS 0.000002572 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 --- 0.00116 0.00173 0.00175 0.00188 0.00206 Eigenvalues --- 0.00224 0.00241 0.00257 0.00329 0.00384 Eigenvalues --- 0.00416 0.00438 0.00480 0.00500 0.00507 Eigenvalues --- 0.00602 0.00658 0.00701 0.00738 0.00805 Eigenvalues --- 0.00864 0.00901 0.00938 0.00987 0.01105 Eigenvalues --- 0.01183 0.01198 0.01336 0.01441 0.01531 Eigenvalues --- 0.01588 0.01712 0.02093 0.02243 0.02258 Eigenvalues --- 0.02620 0.02638 0.03031 0.03077 0.03159 Eigenvalues --- 0.03261 0.03433 0.03614 0.03684 0.03856 Eigenvalues --- 0.04092 0.04193 0.04320 0.04359 0.04501 Eigenvalues --- 0.04613 0.04620 0.04756 0.04886 0.04988 Eigenvalues --- 0.05087 0.05168 0.05199 0.05252 0.05323 Eigenvalues --- 0.05363 0.05419 0.05566 0.05644 0.05661 Eigenvalues --- 0.05817 0.05924 0.06038 0.06053 0.06115 Eigenvalues --- 0.06208 0.06264 0.06352 0.06466 0.06523 Eigenvalues --- 0.06559 0.06624 0.06718 0.06762 0.06896 Eigenvalues --- 0.06920 0.07016 0.07029 0.07074 0.07280 Eigenvalues --- 0.07296 0.07547 0.07645 0.07862 0.07978 Eigenvalues --- 0.08259 0.08400 0.08574 0.08624 0.08687 Eigenvalues --- 0.08738 0.08837 0.08871 0.08989 0.09051 Eigenvalues --- 0.09237 0.09837 0.09868 0.09997 0.11110 Eigenvalues --- 0.11585 0.11903 0.12024 0.12562 0.12724 Eigenvalues --- 0.12930 0.13108 0.13113 0.13174 0.13561 Eigenvalues --- 0.14254 0.14755 0.15541 0.15798 0.15823 Eigenvalues --- 0.16032 0.16346 0.16788 0.16922 0.17234 Eigenvalues --- 0.17587 0.17605 0.17874 0.17934 0.18048 Eigenvalues --- 0.18347 0.18533 0.18762 0.18813 0.18841 Eigenvalues --- 0.18963 0.18982 0.19009 0.19107 0.19188 Eigenvalues --- 0.19278 0.19477 0.19496 0.19582 0.19658 Eigenvalues --- 0.19834 0.20132 0.20401 0.20625 0.20717 Eigenvalues --- 0.20955 0.21158 0.21486 0.21701 0.21836 Eigenvalues --- 0.22095 0.22419 0.22448 0.22770 0.23077 Eigenvalues --- 0.23294 0.23573 0.23832 0.23921 0.24240 Eigenvalues --- 0.24438 0.24605 0.24749 0.24989 0.25189 Eigenvalues --- 0.25248 0.25356 0.25803 0.26618 0.26729 Eigenvalues --- 0.27105 0.27325 0.27678 0.28215 0.28609 Eigenvalues --- 0.29195 0.29788 0.30351 0.30914 0.31002 Eigenvalues --- 0.31287 0.31394 0.31746 0.31818 0.31948 Eigenvalues --- 0.32527 0.32592 0.32839 0.33048 0.33130 Eigenvalues --- 0.33372 0.33483 0.33565 0.33588 0.33721 Eigenvalues --- 0.33835 0.33916 0.34173 0.34305 0.34353 Eigenvalues --- 0.34401 0.34469 0.34590 0.34614 0.34642 Eigenvalues --- 0.34705 0.34718 0.35179 0.35301 0.35384 Eigenvalues --- 0.35524 0.36147 0.36155 0.36658 0.36786 Eigenvalues --- 0.36818 0.36839 0.37400 0.37458 0.37642 Eigenvalues --- 0.38015 0.38095 0.38155 0.38646 0.38799 Eigenvalues --- 0.39083 0.39899 0.40104 0.40656 0.41055 Eigenvalues --- 0.41640 0.42113 0.43570 0.44995 0.45356 Eigenvalues --- 0.46002 0.46736 0.47186 0.47477 0.49365 Eigenvalues --- 0.49511 0.49524 0.49798 0.49905 0.50116 Eigenvalues --- 0.50210 0.50260 0.54066 0.57235 0.63835 Eigenvalues --- 0.73215 0.77024 0.85961 0.88090 0.88973 Eigenvalues --- 0.90453 Angle between quadratic step and forces= 78.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034329 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.32D-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 2.52983 0.00000 0.00000 -0.00002 -0.00002 2.52981 R2 2.59669 0.00000 0.00000 0.00001 0.00001 2.59670 R3 2.83750 0.00000 0.00000 0.00003 0.00003 2.83753 R4 2.88816 0.00000 0.00000 -0.00001 -0.00001 2.88815 R5 2.06557 0.00000 0.00000 -0.00001 -0.00001 2.06557 R6 2.69464 0.00000 0.00000 0.00001 0.00001 2.69465 R7 2.66877 0.00001 0.00000 0.00004 0.00004 2.66882 R8 2.89809 0.00000 0.00000 -0.00002 -0.00002 2.89807 R9 2.07031 0.00000 0.00000 0.00000 0.00000 2.07031 R10 2.67642 0.00000 0.00000 0.00000 0.00000 2.67643 R11 2.83509 0.00000 0.00000 0.00000 0.00000 2.83509 R12 2.08696 0.00000 0.00000 -0.00001 -0.00001 2.08695 R13 2.68420 0.00001 0.00000 0.00003 0.00003 2.68424 R14 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R15 2.71867 0.00000 0.00000 -0.00003 -0.00003 2.71864 R16 1.83784 0.00000 0.00000 0.00000 0.00000 1.83784 R17 1.83833 0.00000 0.00000 0.00000 0.00000 1.83833 R18 2.53389 0.00000 0.00000 0.00000 0.00000 2.53389 R19 2.29907 0.00000 0.00000 0.00000 0.00000 2.29907 R20 2.71889 0.00000 0.00000 0.00001 0.00001 2.71890 R21 2.06250 0.00000 0.00000 -0.00001 -0.00001 2.06249 R22 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R23 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R24 2.90582 0.00000 0.00000 -0.00004 -0.00004 2.90579 R25 2.07567 0.00000 0.00000 0.00001 0.00001 2.07568 R26 2.71066 0.00000 0.00000 0.00000 0.00000 2.71066 R27 2.90877 0.00000 0.00000 0.00000 0.00000 2.90877 R28 2.88876 0.00000 0.00000 -0.00003 -0.00003 2.88873 R29 2.06706 0.00000 0.00000 0.00001 0.00001 2.06706 R30 2.71218 -0.00001 0.00000 -0.00007 -0.00007 2.71211 R31 2.65553 0.00001 0.00000 0.00004 0.00004 2.65557 R32 2.94568 0.00000 0.00000 0.00000 0.00000 2.94567 R33 2.06376 0.00000 0.00000 0.00000 0.00000 2.06375 R34 2.68803 0.00000 0.00000 0.00000 0.00000 2.68803 R35 2.95778 0.00000 0.00000 0.00005 0.00005 2.95783 R36 2.08086 0.00000 0.00000 -0.00001 -0.00001 2.08085 R37 2.64882 0.00001 0.00000 0.00003 0.00003 2.64884 R38 2.06578 0.00000 0.00000 0.00000 0.00000 2.06577 R39 2.71766 0.00000 0.00000 0.00002 0.00002 2.71767 R40 1.83580 0.00000 0.00000 -0.00001 -0.00001 1.83579 R41 1.85152 0.00001 0.00000 0.00001 0.00001 1.85153 R42 2.52055 0.00000 0.00000 0.00000 0.00000 2.52056 R43 2.28690 0.00000 0.00000 -0.00001 -0.00001 2.28690 R44 1.86371 0.00000 0.00000 0.00000 0.00000 1.86371 R45 2.92061 0.00000 0.00000 0.00002 0.00002 2.92063 R46 2.07593 0.00000 0.00000 -0.00001 -0.00001 2.07592 R47 2.69639 0.00000 0.00000 -0.00002 -0.00002 2.69638 R48 2.88177 0.00000 0.00000 0.00000 0.00000 2.88178 R49 2.92226 0.00000 0.00000 -0.00002 -0.00002 2.92224 R50 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R51 2.69017 0.00000 0.00000 0.00000 0.00000 2.69017 R52 2.65760 -0.00001 0.00000 -0.00002 -0.00002 2.65759 R53 2.88720 0.00000 0.00000 0.00002 0.00002 2.88722 R54 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R55 2.67968 0.00000 0.00000 -0.00001 -0.00001 2.67968 R56 2.94713 0.00000 0.00000 -0.00002 -0.00002 2.94712 R57 2.07063 0.00000 0.00000 0.00000 0.00000 2.07064 R58 2.67842 0.00000 0.00000 0.00000 0.00000 2.67842 R59 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R60 2.71858 -0.00001 0.00000 -0.00001 -0.00001 2.71857 R61 1.84097 0.00000 0.00000 0.00000 0.00000 1.84096 R62 1.83823 0.00000 0.00000 0.00000 0.00000 1.83823 R63 2.52608 0.00000 0.00000 -0.00001 -0.00001 2.52607 R64 2.29521 0.00000 0.00000 0.00000 0.00000 2.29522 R65 2.72722 0.00000 0.00000 0.00000 0.00000 2.72722 R66 2.05838 0.00000 0.00000 0.00000 0.00000 2.05839 R67 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R68 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R69 2.94375 0.00000 0.00000 0.00002 0.00002 2.94378 R70 2.06805 0.00000 0.00000 0.00000 0.00000 2.06806 R71 2.66543 0.00000 0.00000 -0.00002 -0.00002 2.66541 R72 2.90008 0.00000 0.00000 0.00000 0.00000 2.90008 R73 2.93681 0.00000 0.00000 0.00001 0.00001 2.93682 R74 2.06454 0.00000 0.00000 0.00000 0.00000 2.06455 R75 2.73531 0.00000 0.00000 -0.00001 -0.00001 2.73531 R76 2.60069 0.00000 0.00000 0.00000 0.00000 2.60069 R77 2.90328 0.00000 0.00000 -0.00001 -0.00001 2.90327 R78 2.07727 0.00000 0.00000 0.00000 0.00000 2.07728 R79 2.69239 0.00000 0.00000 -0.00001 -0.00001 2.69239 R80 2.89260 0.00000 0.00000 -0.00001 -0.00001 2.89259 R81 2.07157 0.00000 0.00000 0.00000 0.00000 2.07157 R82 2.67370 0.00001 0.00000 0.00003 0.00003 2.67372 R83 2.07249 0.00000 0.00000 0.00000 0.00000 2.07248 R84 1.84223 0.00000 0.00000 0.00000 0.00000 1.84223 R85 1.83614 0.00000 0.00000 0.00001 0.00001 1.83615 R86 1.84979 0.00000 0.00000 0.00000 0.00000 1.84979 R87 2.54782 0.00000 0.00000 0.00000 0.00000 2.54782 R88 2.28760 0.00000 0.00000 0.00000 0.00000 2.28760 R89 2.72162 0.00000 0.00000 0.00000 0.00000 2.72162 R90 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 R91 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 R92 2.05962 0.00000 0.00000 0.00000 0.00000 2.05962 A1 2.17849 0.00000 0.00000 -0.00001 -0.00001 2.17847 A2 2.17817 0.00001 0.00000 0.00008 0.00008 2.17825 A3 1.91869 -0.00001 0.00000 -0.00006 -0.00006 1.91862 A4 1.95374 0.00000 0.00000 0.00000 0.00000 1.95374 A5 1.94572 0.00000 0.00000 0.00001 0.00001 1.94573 A6 1.86967 0.00001 0.00000 0.00002 0.00002 1.86969 A7 1.83008 0.00000 0.00000 0.00001 0.00001 1.83009 A8 1.92584 0.00000 0.00000 -0.00002 -0.00002 1.92582 A9 1.94013 -0.00001 0.00000 -0.00002 -0.00002 1.94011 A10 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A11 1.88094 0.00000 0.00000 0.00000 0.00000 1.88094 A12 1.96845 0.00000 0.00000 -0.00003 -0.00003 1.96843 A13 1.87776 0.00000 0.00000 0.00000 0.00000 1.87776 A14 1.94571 0.00000 0.00000 0.00002 0.00002 1.94573 A15 1.85632 0.00000 0.00000 0.00001 0.00001 1.85632 A16 1.91392 0.00000 0.00000 0.00004 0.00004 1.91396 A17 1.89061 0.00000 0.00000 0.00003 0.00003 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File lengths (MBytes): RWF= 7082 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 27 18:14:20 2014.