Entering Gaussian System, Link 0=g09 Initial command: /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe /work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36769.inp -scrdir=/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 36770. 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 29-Mar-2014 ****************************************** %rwf=GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028.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 Sat Mar 29 17:19:54 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) ---------------------------------------------------------------------- GalacEster4d_Geom5_AM1_BOMD_S0_MxPts500_StpSz32500_Micro0_Seed1-0 inpu t0498.dat, no previous checkpoint file, 21/03/2014 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 -7.34297 -0.18947 0.71649 6 -5.42215 0.23481 -0.59275 6 -6.22364 1.20186 -1.48309 6 -7.68792 0.71856 -1.57395 6 -8.16361 0.07379 -0.31403 1 -5.76405 1.2383 -2.51068 1 -8.33868 1.61657 -1.79182 1 -9.23358 -0.17456 -0.26093 1 -5.33178 -0.78814 -1.049 8 -5.99628 0.11773 0.7242 8 -4.1834 0.84096 -0.31728 8 -6.17703 2.52796 -1.00968 1 -6.35479 2.50212 -0.05912 8 -7.73684 -0.18027 -2.6739 1 -8.64524 -0.49959 -2.73669 6 -7.79042 -0.77905 2.00617 8 -7.32344 -1.99771 2.4093 8 -8.59407 -0.27217 2.78529 6 -6.48588 -2.7243 1.51119 1 -5.57202 -2.13628 1.24723 1 -6.21508 -3.64212 2.09152 1 -7.05598 -2.99138 0.5889 6 -2.27391 -0.73381 -0.33368 6 -0.86664 1.15579 -0.70344 6 -1.71037 2.03251 0.24647 6 -2.46398 1.15577 1.26219 6 -3.27397 0.08823 0.49225 1 -1.51933 -1.19554 0.37941 1 -2.44536 2.62167 -0.37458 1 -1.73798 0.64774 1.95801 1 -3.82939 -0.58412 1.19966 1 -0.46419 1.7405 -1.58071 8 -1.57173 0.07551 -1.27739 8 0.17614 0.59292 0.08324 8 -0.9025 2.99799 0.87408 1 -0.30141 2.53065 1.4702 8 -3.29756 1.91973 2.0977 1 -3.9575 2.34815 1.53367 6 -2.91851 -1.87248 -1.08209 8 -2.24354 -2.26182 -2.19512 8 -3.93108 -2.49603 -0.74658 6 -2.79184 -3.3637 -2.92602 1 -2.81762 -4.27302 -2.279 1 -3.8206 -3.11165 -3.27825 1 -2.08242 -3.48548 -3.78134 6 2.51084 0.61034 -0.58971 6 3.51844 -0.72374 1.08035 6 2.75776 -1.88504 0.39959 6 1.30074 -1.50655 0.06137 6 1.16644 -0.13355 -0.64137 1 3.23209 0.09854 -1.2962 1 2.74994 -2.75622 1.11457 1 0.87513 -2.30816 -0.60868 1 0.86032 -0.27464 -1.7137 1 3.4766 -0.77476 2.20258 8 3.0208 0.5589 0.74524 8 4.83756 -0.70725 0.55857 8 3.37299 -2.25503 -0.81768 1 4.22966 -2.64977 -0.59095 8 0.5187 -1.5697 1.23632 1 0.70661 -0.77712 1.75827 6 2.42452 2.05924 -0.9929 8 3.37841 2.83721 -0.40487 8 1.65631 2.56757 -1.8098 6 3.33501 4.23728 -0.7026 1 3.53294 4.39629 -1.78965 1 2.33654 4.65428 -0.42754 1 4.14904 4.66356 -0.06579 6 7.09426 -1.27682 1.04878 6 7.26027 0.34199 -0.72147 6 6.63736 1.50296 0.08366 6 6.2624 1.05104 1.50395 6 5.88157 -0.44216 1.49775 1 7.76125 -1.48101 1.93743 1 5.71714 1.87021 -0.45353 1 7.14373 1.20035 2.19346 1 5.57337 -0.75536 2.53254 1 6.50264 -0.17593 -1.37158 8 7.93086 -0.60131 0.12343 8 8.30528 0.76755 -1.54467 1 9.01146 1.11056 -0.97384 8 7.58952 2.54484 0.21525 1 7.62973 2.99355 -0.6396 8 5.23595 1.8307 2.06374 1 4.51178 1.89375 1.41997 6 6.65921 -2.60573 0.45766 8 7.24502 -3.05575 -0.68086 8 5.79603 -3.35516 0.91934 1 7.91892 -2.42392 -0.98611 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 1 1 1 12 12 12 12 12 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 1 1 1 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 1 1 1 16 16 16 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 NucSpn= 1 1 1 1 1 0 0 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 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 12 16 16 12 1 1 1 12 12 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 1 0 0 0 0 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 12 12 12 1 1 1 1 1 16 16 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 NucSpn= 0 0 0 1 1 1 1 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= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 Atom 81 82 83 84 85 86 87 88 89 IAtWgt= 1 16 1 16 1 12 16 16 1 AtmWgt= 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 NucSpn= 1 0 1 0 1 0 0 0 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 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 1.0000000 Leave Link 101 at Sat Mar 29 17:19:55 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) 1.3434 estimate D2E/DX2 ! ! R2 R(1,10) 1.3813 estimate D2E/DX2 ! ! R3 R(1,16) 1.487 estimate D2E/DX2 ! ! R4 R(2,3) 1.5396 estimate D2E/DX2 ! ! R5 R(2,9) 1.1237 estimate D2E/DX2 ! ! R6 R(2,10) 1.4414 estimate D2E/DX2 ! ! R7 R(2,11) 1.4063 estimate D2E/DX2 ! ! R8 R(3,4) 1.5447 estimate D2E/DX2 ! ! R9 R(3,6) 1.1263 estimate D2E/DX2 ! ! R10 R(3,12) 1.4088 estimate D2E/DX2 ! ! R11 R(4,5) 1.4931 estimate D2E/DX2 ! ! R12 R(4,7) 1.1302 estimate D2E/DX2 ! ! R13 R(4,14) 1.4213 estimate D2E/DX2 ! ! R14 R(5,8) 1.0997 estimate D2E/DX2 ! ! R15 R(11,27) 1.4314 estimate D2E/DX2 ! ! R16 R(12,13) 0.9674 estimate D2E/DX2 ! ! R17 R(14,15) 0.9649 estimate D2E/DX2 ! ! R18 R(16,17) 1.3659 estimate D2E/DX2 ! ! R19 R(16,18) 1.2287 estimate D2E/DX2 ! ! R20 R(17,19) 1.4269 estimate D2E/DX2 ! ! R21 R(19,20) 1.1183 estimate D2E/DX2 ! ! R22 R(19,21) 1.1192 estimate D2E/DX2 ! ! R23 R(19,22) 1.1167 estimate D2E/DX2 ! ! R24 R(23,27) 1.5356 estimate D2E/DX2 ! ! R25 R(23,28) 1.1363 estimate D2E/DX2 ! ! R26 R(23,33) 1.4278 estimate D2E/DX2 ! ! R27 R(23,39) 1.5074 estimate D2E/DX2 ! ! R28 R(24,25) 1.5436 estimate D2E/DX2 ! ! R29 R(24,32) 1.1285 estimate D2E/DX2 ! ! R30 R(24,33) 1.4119 estimate D2E/DX2 ! ! R31 R(24,34) 1.4224 estimate D2E/DX2 ! ! R32 R(25,26) 1.5389 estimate D2E/DX2 ! ! R33 R(25,29) 1.1283 estimate D2E/DX2 ! ! R34 R(25,35) 1.4067 estimate D2E/DX2 ! ! R35 R(26,27) 1.5455 estimate D2E/DX2 ! ! R36 R(26,30) 1.1266 estimate D2E/DX2 ! ! R37 R(26,37) 1.4059 estimate D2E/DX2 ! ! R38 R(27,31) 1.1229 estimate D2E/DX2 ! ! R39 R(34,50) 1.426 estimate D2E/DX2 ! ! R40 R(35,36) 0.967 estimate D2E/DX2 ! ! R41 R(37,38) 0.9681 estimate D2E/DX2 ! ! R42 R(39,40) 1.3587 estimate D2E/DX2 ! ! R43 R(39,41) 1.2356 estimate D2E/DX2 ! ! R44 R(40,42) 1.4314 estimate D2E/DX2 ! ! R45 R(42,43) 1.1163 estimate D2E/DX2 ! ! R46 R(42,44) 1.1162 estimate D2E/DX2 ! ! R47 R(42,45) 1.1179 estimate D2E/DX2 ! ! R48 R(46,50) 1.5374 estimate D2E/DX2 ! ! R49 R(46,51) 1.1319 estimate D2E/DX2 ! ! R50 R(46,56) 1.43 estimate D2E/DX2 ! ! R51 R(46,62) 1.5064 estimate D2E/DX2 ! ! R52 R(47,48) 1.5462 estimate D2E/DX2 ! ! R53 R(47,55) 1.1242 estimate D2E/DX2 ! ! R54 R(47,56) 1.416 estimate D2E/DX2 ! ! R55 R(47,57) 1.4187 estimate D2E/DX2 ! ! R56 R(48,49) 1.5429 estimate D2E/DX2 ! ! R57 R(48,52) 1.127 estimate D2E/DX2 ! ! R58 R(48,58) 1.4132 estimate D2E/DX2 ! ! R59 R(49,50) 1.5482 estimate D2E/DX2 ! ! R60 R(49,53) 1.1281 estimate D2E/DX2 ! ! R61 R(49,60) 1.4128 estimate D2E/DX2 ! ! R62 R(50,54) 1.1241 estimate D2E/DX2 ! ! R63 R(57,73) 1.4291 estimate D2E/DX2 ! ! R64 R(58,59) 0.9701 estimate D2E/DX2 ! ! R65 R(60,61) 0.9674 estimate D2E/DX2 ! ! R66 R(62,63) 1.3642 estimate D2E/DX2 ! ! R67 R(62,64) 1.2312 estimate D2E/DX2 ! ! R68 R(63,65) 1.432 estimate D2E/DX2 ! ! R69 R(65,66) 1.1163 estimate D2E/DX2 ! ! R70 R(65,67) 1.1165 estimate D2E/DX2 ! ! R71 R(65,68) 1.118 estimate D2E/DX2 ! ! R72 R(69,73) 1.5391 estimate D2E/DX2 ! ! R73 R(69,74) 1.1297 estimate D2E/DX2 ! ! R74 R(69,79) 1.4186 estimate D2E/DX2 ! ! R75 R(69,86) 1.5181 estimate D2E/DX2 ! ! R76 R(70,71) 1.544 estimate D2E/DX2 ! ! R77 R(70,78) 1.1247 estimate D2E/DX2 ! ! R78 R(70,79) 1.433 estimate D2E/DX2 ! ! R79 R(70,80) 1.3967 estimate D2E/DX2 ! ! R80 R(71,72) 1.5369 estimate D2E/DX2 ! ! R81 R(71,75) 1.1271 estimate D2E/DX2 ! ! R82 R(71,82) 1.4176 estimate D2E/DX2 ! ! R83 R(72,73) 1.541 estimate D2E/DX2 ! ! R84 R(72,76) 1.1289 estimate D2E/DX2 ! ! R85 R(72,84) 1.4053 estimate D2E/DX2 ! ! R86 R(73,77) 1.1242 estimate D2E/DX2 ! ! R87 R(80,81) 0.9707 estimate D2E/DX2 ! ! R88 R(82,83) 0.9663 estimate D2E/DX2 ! ! R89 R(84,85) 0.971 estimate D2E/DX2 ! ! R90 R(86,87) 1.3572 estimate D2E/DX2 ! ! R91 R(86,88) 1.2328 estimate D2E/DX2 ! ! R92 R(87,89) 0.9729 estimate D2E/DX2 ! ! A1 A(5,1,10) 123.7978 estimate D2E/DX2 ! ! A2 A(5,1,16) 123.9998 estimate D2E/DX2 ! ! A3 A(10,1,16) 112.1303 estimate D2E/DX2 ! ! A4 A(3,2,9) 112.2637 estimate D2E/DX2 ! ! A5 A(3,2,10) 111.8407 estimate D2E/DX2 ! ! A6 A(3,2,11) 107.5236 estimate D2E/DX2 ! ! A7 A(9,2,10) 109.2107 estimate D2E/DX2 ! ! A8 A(9,2,11) 113.6444 estimate D2E/DX2 ! ! A9 A(10,2,11) 101.9396 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.3286 estimate D2E/DX2 ! ! A11 A(2,3,6) 109.6041 estimate D2E/DX2 ! ! A12 A(2,3,12) 112.3148 estimate D2E/DX2 ! ! A13 A(4,3,6) 110.0769 estimate D2E/DX2 ! ! A14 A(4,3,12) 110.2205 estimate D2E/DX2 ! ! A15 A(6,3,12) 105.227 estimate D2E/DX2 ! ! A16 A(3,4,5) 112.7984 estimate D2E/DX2 ! ! A17 A(3,4,7) 107.9726 estimate D2E/DX2 ! ! A18 A(3,4,14) 106.0223 estimate D2E/DX2 ! ! A19 A(5,4,7) 108.8039 estimate D2E/DX2 ! ! A20 A(5,4,14) 111.6522 estimate D2E/DX2 ! ! A21 A(7,4,14) 109.4793 estimate D2E/DX2 ! ! A22 A(1,5,4) 122.4995 estimate D2E/DX2 ! ! A23 A(1,5,8) 120.8684 estimate D2E/DX2 ! ! A24 A(4,5,8) 116.6307 estimate D2E/DX2 ! ! A25 A(1,10,2) 113.6587 estimate D2E/DX2 ! ! A26 A(2,11,27) 116.3429 estimate D2E/DX2 ! ! A27 A(3,12,13) 107.3954 estimate D2E/DX2 ! ! A28 A(4,14,15) 106.9795 estimate D2E/DX2 ! ! A29 A(1,16,17) 120.4541 estimate D2E/DX2 ! ! A30 A(1,16,18) 125.6762 estimate D2E/DX2 ! ! A31 A(17,16,18) 113.8604 estimate D2E/DX2 ! ! A32 A(16,17,19) 117.9839 estimate D2E/DX2 ! ! A33 A(17,19,20) 111.1304 estimate D2E/DX2 ! ! A34 A(17,19,21) 103.4885 estimate D2E/DX2 ! ! A35 A(17,19,22) 109.9968 estimate D2E/DX2 ! ! A36 A(20,19,21) 110.848 estimate D2E/DX2 ! ! A37 A(20,19,22) 110.366 estimate D2E/DX2 ! ! A38 A(21,19,22) 110.8337 estimate D2E/DX2 ! ! A39 A(27,23,28) 108.2086 estimate D2E/DX2 ! ! A40 A(27,23,33) 111.8601 estimate D2E/DX2 ! ! A41 A(27,23,39) 113.1375 estimate D2E/DX2 ! ! A42 A(28,23,33) 108.5745 estimate D2E/DX2 ! ! A43 A(28,23,39) 106.7746 estimate D2E/DX2 ! ! A44 A(33,23,39) 108.0786 estimate D2E/DX2 ! ! A45 A(25,24,32) 112.274 estimate D2E/DX2 ! ! A46 A(25,24,33) 114.3144 estimate D2E/DX2 ! ! A47 A(25,24,34) 106.5662 estimate D2E/DX2 ! ! A48 A(32,24,33) 104.9824 estimate D2E/DX2 ! ! A49 A(32,24,34) 111.9345 estimate D2E/DX2 ! ! A50 A(33,24,34) 106.7476 estimate D2E/DX2 ! ! A51 A(24,25,26) 110.5024 estimate D2E/DX2 ! ! A52 A(24,25,29) 108.2941 estimate D2E/DX2 ! ! A53 A(24,25,35) 110.5162 estimate D2E/DX2 ! ! A54 A(26,25,29) 109.9857 estimate D2E/DX2 ! ! A55 A(26,25,35) 112.1971 estimate D2E/DX2 ! ! A56 A(29,25,35) 105.148 estimate D2E/DX2 ! ! A57 A(25,26,27) 108.7457 estimate D2E/DX2 ! ! A58 A(25,26,30) 110.4241 estimate D2E/DX2 ! ! A59 A(25,26,37) 111.9015 estimate D2E/DX2 ! ! A60 A(27,26,30) 109.5076 estimate D2E/DX2 ! ! A61 A(27,26,37) 111.1409 estimate D2E/DX2 ! ! A62 A(30,26,37) 105.0739 estimate D2E/DX2 ! ! A63 A(11,27,23) 113.0219 estimate D2E/DX2 ! ! A64 A(11,27,26) 104.5655 estimate D2E/DX2 ! ! A65 A(11,27,31) 110.9089 estimate D2E/DX2 ! ! A66 A(23,27,26) 107.2418 estimate D2E/DX2 ! ! A67 A(23,27,31) 109.903 estimate D2E/DX2 ! ! A68 A(26,27,31) 111.0371 estimate D2E/DX2 ! ! A69 A(23,33,24) 114.2423 estimate D2E/DX2 ! ! A70 A(24,34,50) 115.448 estimate D2E/DX2 ! ! A71 A(25,35,36) 107.4781 estimate D2E/DX2 ! ! A72 A(26,37,38) 107.3623 estimate D2E/DX2 ! ! A73 A(23,39,40) 114.2526 estimate D2E/DX2 ! ! A74 A(23,39,41) 126.6436 estimate D2E/DX2 ! ! A75 A(40,39,41) 119.0093 estimate D2E/DX2 ! ! A76 A(39,40,42) 116.6529 estimate D2E/DX2 ! ! A77 A(40,42,43) 109.8726 estimate D2E/DX2 ! ! A78 A(40,42,44) 109.8973 estimate D2E/DX2 ! ! A79 A(40,42,45) 103.3819 estimate D2E/DX2 ! ! A80 A(43,42,44) 110.2157 estimate D2E/DX2 ! ! A81 A(43,42,45) 111.6779 estimate D2E/DX2 ! ! A82 A(44,42,45) 111.5953 estimate D2E/DX2 ! ! A83 A(50,46,51) 108.5093 estimate D2E/DX2 ! ! A84 A(50,46,56) 109.0156 estimate D2E/DX2 ! ! A85 A(50,46,62) 113.9722 estimate D2E/DX2 ! ! A86 A(51,46,56) 109.8268 estimate D2E/DX2 ! ! A87 A(51,46,62) 107.7183 estimate D2E/DX2 ! ! A88 A(56,46,62) 107.7521 estimate D2E/DX2 ! ! A89 A(48,47,55) 112.776 estimate D2E/DX2 ! ! A90 A(48,47,56) 113.7804 estimate D2E/DX2 ! ! A91 A(48,47,57) 107.7127 estimate D2E/DX2 ! ! A92 A(55,47,56) 105.3246 estimate D2E/DX2 ! ! A93 A(55,47,57) 113.7217 estimate D2E/DX2 ! ! A94 A(56,47,57) 103.2504 estimate D2E/DX2 ! ! A95 A(47,48,49) 112.1392 estimate D2E/DX2 ! ! A96 A(47,48,52) 107.7381 estimate D2E/DX2 ! ! A97 A(47,48,58) 111.2052 estimate D2E/DX2 ! ! A98 A(49,48,52) 108.7918 estimate D2E/DX2 ! ! A99 A(49,48,58) 106.6494 estimate D2E/DX2 ! ! A100 A(52,48,58) 110.3088 estimate D2E/DX2 ! ! A101 A(48,49,50) 113.5131 estimate D2E/DX2 ! ! A102 A(48,49,53) 108.1898 estimate D2E/DX2 ! ! A103 A(48,49,60) 109.2353 estimate D2E/DX2 ! ! A104 A(50,49,53) 109.1371 estimate D2E/DX2 ! ! A105 A(50,49,60) 111.6598 estimate D2E/DX2 ! ! A106 A(53,49,60) 104.6758 estimate D2E/DX2 ! ! A107 A(34,50,46) 110.1033 estimate D2E/DX2 ! ! A108 A(34,50,49) 106.3429 estimate D2E/DX2 ! ! A109 A(34,50,54) 111.0741 estimate D2E/DX2 ! ! A110 A(46,50,49) 109.7552 estimate D2E/DX2 ! ! A111 A(46,50,54) 109.3258 estimate D2E/DX2 ! ! A112 A(49,50,54) 110.2013 estimate D2E/DX2 ! ! A113 A(46,56,47) 112.2626 estimate D2E/DX2 ! ! A114 A(47,57,73) 116.0866 estimate D2E/DX2 ! ! A115 A(48,58,59) 106.837 estimate D2E/DX2 ! ! A116 A(49,60,61) 107.7312 estimate D2E/DX2 ! ! A117 A(46,62,63) 113.1458 estimate D2E/DX2 ! ! A118 A(46,62,64) 127.6217 estimate D2E/DX2 ! ! A119 A(63,62,64) 119.1333 estimate D2E/DX2 ! ! A120 A(62,63,65) 116.5357 estimate D2E/DX2 ! ! A121 A(63,65,66) 109.655 estimate D2E/DX2 ! ! A122 A(63,65,67) 109.9404 estimate D2E/DX2 ! ! A123 A(63,65,68) 103.4324 estimate D2E/DX2 ! ! A124 A(66,65,67) 110.1983 estimate D2E/DX2 ! ! A125 A(66,65,68) 111.7935 estimate D2E/DX2 ! ! A126 A(67,65,68) 111.6185 estimate D2E/DX2 ! ! A127 A(73,69,74) 109.4962 estimate D2E/DX2 ! ! A128 A(73,69,79) 113.3721 estimate D2E/DX2 ! ! A129 A(73,69,86) 111.2538 estimate D2E/DX2 ! ! A130 A(74,69,79) 104.536 estimate D2E/DX2 ! ! A131 A(74,69,86) 108.4978 estimate D2E/DX2 ! ! A132 A(79,69,86) 109.3804 estimate D2E/DX2 ! ! A133 A(71,70,78) 112.0801 estimate D2E/DX2 ! ! A134 A(71,70,79) 112.1054 estimate D2E/DX2 ! ! A135 A(71,70,80) 112.3387 estimate D2E/DX2 ! ! A136 A(78,70,79) 110.6664 estimate D2E/DX2 ! ! A137 A(78,70,80) 107.6762 estimate D2E/DX2 ! ! A138 A(79,70,80) 101.4165 estimate D2E/DX2 ! ! A139 A(70,71,72) 111.0519 estimate D2E/DX2 ! ! A140 A(70,71,75) 109.0181 estimate D2E/DX2 ! ! A141 A(70,71,82) 109.2723 estimate D2E/DX2 ! ! A142 A(72,71,75) 109.6996 estimate D2E/DX2 ! ! A143 A(72,71,82) 107.1098 estimate D2E/DX2 ! ! A144 A(75,71,82) 110.6814 estimate D2E/DX2 ! ! A145 A(71,72,73) 109.9678 estimate D2E/DX2 ! ! A146 A(71,72,76) 109.5775 estimate D2E/DX2 ! ! A147 A(71,72,84) 112.5314 estimate D2E/DX2 ! ! A148 A(73,72,76) 108.8774 estimate D2E/DX2 ! ! A149 A(73,72,84) 111.019 estimate D2E/DX2 ! ! A150 A(76,72,84) 104.688 estimate D2E/DX2 ! ! A151 A(57,73,69) 106.4579 estimate D2E/DX2 ! ! A152 A(57,73,72) 111.2801 estimate D2E/DX2 ! ! A153 A(57,73,77) 110.6685 estimate D2E/DX2 ! ! A154 A(69,73,72) 109.3858 estimate D2E/DX2 ! ! A155 A(69,73,77) 109.4767 estimate D2E/DX2 ! ! A156 A(72,73,77) 109.5112 estimate D2E/DX2 ! ! A157 A(69,79,70) 114.9663 estimate D2E/DX2 ! ! A158 A(70,80,81) 107.7819 estimate D2E/DX2 ! ! A159 A(71,82,83) 106.6862 estimate D2E/DX2 ! ! A160 A(72,84,85) 108.4611 estimate D2E/DX2 ! ! A161 A(69,86,87) 119.5517 estimate D2E/DX2 ! ! A162 A(69,86,88) 125.9411 estimate D2E/DX2 ! ! A163 A(87,86,88) 114.5071 estimate D2E/DX2 ! ! A164 A(86,87,89) 110.2942 estimate D2E/DX2 ! ! D1 D(10,1,5,4) 0.7419 estimate D2E/DX2 ! ! D2 D(10,1,5,8) -178.8177 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 177.4108 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -2.1488 estimate D2E/DX2 ! ! D5 D(5,1,10,2) -23.754 estimate D2E/DX2 ! ! D6 D(16,1,10,2) 159.2269 estimate D2E/DX2 ! ! D7 D(5,1,16,17) 117.199 estimate D2E/DX2 ! ! D8 D(5,1,16,18) -61.6206 estimate D2E/DX2 ! ! D9 D(10,1,16,17) -65.789 estimate D2E/DX2 ! ! D10 D(10,1,16,18) 115.3914 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 65.8073 estimate D2E/DX2 ! ! D12 D(9,2,3,6) -54.9296 estimate D2E/DX2 ! ! D13 D(9,2,3,12) -171.5166 estimate D2E/DX2 ! ! D14 D(10,2,3,4) -57.3628 estimate D2E/DX2 ! ! D15 D(10,2,3,6) -178.0997 estimate D2E/DX2 ! ! D16 D(10,2,3,12) 65.3134 estimate D2E/DX2 ! ! D17 D(11,2,3,4) -168.4799 estimate D2E/DX2 ! ! D18 D(11,2,3,6) 70.7832 estimate D2E/DX2 ! ! D19 D(11,2,3,12) -45.8038 estimate D2E/DX2 ! ! D20 D(3,2,10,1) 52.2622 estimate D2E/DX2 ! ! D21 D(9,2,10,1) -72.6201 estimate D2E/DX2 ! ! D22 D(11,2,10,1) 166.8637 estimate D2E/DX2 ! ! D23 D(3,2,11,27) -179.2644 estimate D2E/DX2 ! ! D24 D(9,2,11,27) -54.3775 estimate D2E/DX2 ! ! D25 D(10,2,11,27) 62.9914 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 33.9487 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 154.2093 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -88.5393 estimate D2E/DX2 ! ! D29 D(6,3,4,5) 154.3971 estimate D2E/DX2 ! ! D30 D(6,3,4,7) -85.3423 estimate D2E/DX2 ! ! D31 D(6,3,4,14) 31.9091 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -89.9687 estimate D2E/DX2 ! ! D33 D(12,3,4,7) 30.2919 estimate D2E/DX2 ! ! D34 D(12,3,4,14) 147.5434 estimate D2E/DX2 ! ! D35 D(2,3,12,13) -46.928 estimate D2E/DX2 ! ! D36 D(4,3,12,13) 75.2434 estimate D2E/DX2 ! ! D37 D(6,3,12,13) -166.1105 estimate D2E/DX2 ! ! D38 D(3,4,5,1) -7.3653 estimate D2E/DX2 ! ! D39 D(3,4,5,8) 172.2118 estimate D2E/DX2 ! ! D40 D(7,4,5,1) -127.1477 estimate D2E/DX2 ! ! D41 D(7,4,5,8) 52.4294 estimate D2E/DX2 ! ! D42 D(14,4,5,1) 111.9093 estimate D2E/DX2 ! ! D43 D(14,4,5,8) -68.5136 estimate D2E/DX2 ! ! D44 D(3,4,14,15) 179.3231 estimate D2E/DX2 ! ! D45 D(5,4,14,15) 56.1098 estimate D2E/DX2 ! ! D46 D(7,4,14,15) -64.439 estimate D2E/DX2 ! ! D47 D(2,11,27,23) 94.4513 estimate D2E/DX2 ! ! D48 D(2,11,27,26) -149.243 estimate D2E/DX2 ! ! D49 D(2,11,27,31) -29.4871 estimate D2E/DX2 ! ! D50 D(1,16,17,19) -4.8977 estimate D2E/DX2 ! ! D51 D(18,16,17,19) 174.0538 estimate D2E/DX2 ! ! D52 D(16,17,19,20) 58.6484 estimate D2E/DX2 ! ! D53 D(16,17,19,21) 177.6654 estimate D2E/DX2 ! ! D54 D(16,17,19,22) -63.8776 estimate D2E/DX2 ! ! D55 D(28,23,27,11) 173.3111 estimate D2E/DX2 ! ! D56 D(28,23,27,26) 58.6038 estimate D2E/DX2 ! ! D57 D(28,23,27,31) -62.2002 estimate D2E/DX2 ! ! D58 D(33,23,27,11) 53.7546 estimate D2E/DX2 ! ! D59 D(33,23,27,26) -60.9527 estimate D2E/DX2 ! ! D60 D(33,23,27,31) 178.2434 estimate D2E/DX2 ! ! D61 D(39,23,27,11) -68.5923 estimate D2E/DX2 ! ! D62 D(39,23,27,26) 176.7005 estimate D2E/DX2 ! ! D63 D(39,23,27,31) 55.8965 estimate D2E/DX2 ! ! D64 D(27,23,33,24) 57.4043 estimate D2E/DX2 ! ! D65 D(28,23,33,24) -61.9367 estimate D2E/DX2 ! ! D66 D(39,23,33,24) -177.4027 estimate D2E/DX2 ! ! D67 D(27,23,39,40) 154.4071 estimate D2E/DX2 ! ! D68 D(27,23,39,41) -29.1906 estimate D2E/DX2 ! ! D69 D(28,23,39,40) -86.6643 estimate D2E/DX2 ! ! D70 D(28,23,39,41) 89.738 estimate D2E/DX2 ! ! D71 D(33,23,39,40) 29.975 estimate D2E/DX2 ! ! D72 D(33,23,39,41) -153.6227 estimate D2E/DX2 ! ! D73 D(32,24,25,26) 168.7709 estimate D2E/DX2 ! ! D74 D(32,24,25,29) 48.2437 estimate D2E/DX2 ! ! D75 D(32,24,25,35) -66.438 estimate D2E/DX2 ! ! D76 D(33,24,25,26) 49.3234 estimate D2E/DX2 ! ! D77 D(33,24,25,29) -71.2038 estimate D2E/DX2 ! ! D78 D(33,24,25,35) 174.1145 estimate D2E/DX2 ! ! D79 D(34,24,25,26) -68.3416 estimate D2E/DX2 ! ! D80 D(34,24,25,29) 171.1312 estimate D2E/DX2 ! ! D81 D(34,24,25,35) 56.4495 estimate D2E/DX2 ! ! D82 D(25,24,33,23) -51.0236 estimate D2E/DX2 ! ! D83 D(32,24,33,23) -174.4923 estimate D2E/DX2 ! ! D84 D(34,24,33,23) 66.5376 estimate D2E/DX2 ! ! D85 D(25,24,34,50) -173.0257 estimate D2E/DX2 ! ! D86 D(32,24,34,50) -49.9257 estimate D2E/DX2 ! ! D87 D(33,24,34,50) 64.4187 estimate D2E/DX2 ! ! D88 D(24,25,26,27) -53.7099 estimate D2E/DX2 ! ! D89 D(24,25,26,30) 66.4666 estimate D2E/DX2 ! ! D90 D(24,25,26,37) -176.8665 estimate D2E/DX2 ! ! D91 D(29,25,26,27) 65.8012 estimate D2E/DX2 ! ! D92 D(29,25,26,30) -174.0223 estimate D2E/DX2 ! ! D93 D(29,25,26,37) -57.3555 estimate D2E/DX2 ! ! D94 D(35,25,26,27) -177.5378 estimate D2E/DX2 ! ! D95 D(35,25,26,30) -57.3613 estimate D2E/DX2 ! ! D96 D(35,25,26,37) 59.3056 estimate D2E/DX2 ! ! D97 D(24,25,35,36) -67.6191 estimate D2E/DX2 ! ! D98 D(26,25,35,36) 56.201 estimate D2E/DX2 ! ! D99 D(29,25,35,36) 175.732 estimate D2E/DX2 ! ! D100 D(25,26,27,11) -61.1276 estimate D2E/DX2 ! ! D101 D(25,26,27,23) 59.1189 estimate D2E/DX2 ! ! D102 D(25,26,27,31) 179.2025 estimate D2E/DX2 ! ! D103 D(30,26,27,11) 178.1297 estimate D2E/DX2 ! ! D104 D(30,26,27,23) -61.6238 estimate D2E/DX2 ! ! D105 D(30,26,27,31) 58.4598 estimate D2E/DX2 ! ! D106 D(37,26,27,11) 62.4841 estimate D2E/DX2 ! ! D107 D(37,26,27,23) -177.2694 estimate D2E/DX2 ! ! D108 D(37,26,27,31) -57.1858 estimate D2E/DX2 ! ! D109 D(25,26,37,38) 62.1167 estimate D2E/DX2 ! ! D110 D(27,26,37,38) -59.6741 estimate D2E/DX2 ! ! D111 D(30,26,37,38) -178.0292 estimate D2E/DX2 ! ! D112 D(24,34,50,46) 112.2098 estimate D2E/DX2 ! ! D113 D(24,34,50,49) -128.947 estimate D2E/DX2 ! ! D114 D(24,34,50,54) -9.0362 estimate D2E/DX2 ! ! D115 D(23,39,40,42) 178.3965 estimate D2E/DX2 ! ! D116 D(41,39,40,42) 1.697 estimate D2E/DX2 ! ! D117 D(39,40,42,43) -61.1669 estimate D2E/DX2 ! ! D118 D(39,40,42,44) 60.2718 estimate D2E/DX2 ! ! D119 D(39,40,42,45) 179.5102 estimate D2E/DX2 ! ! D120 D(51,46,50,34) -171.5688 estimate D2E/DX2 ! ! D121 D(51,46,50,49) 71.6985 estimate D2E/DX2 ! ! D122 D(51,46,50,54) -49.2839 estimate D2E/DX2 ! ! D123 D(56,46,50,34) 68.8472 estimate D2E/DX2 ! ! D124 D(56,46,50,49) -47.8855 estimate D2E/DX2 ! ! D125 D(56,46,50,54) -168.8679 estimate D2E/DX2 ! ! D126 D(62,46,50,34) -51.5627 estimate D2E/DX2 ! ! D127 D(62,46,50,49) -168.2954 estimate D2E/DX2 ! ! D128 D(62,46,50,54) 70.7222 estimate D2E/DX2 ! ! D129 D(50,46,56,47) 73.6396 estimate D2E/DX2 ! ! D130 D(51,46,56,47) -45.1241 estimate D2E/DX2 ! ! D131 D(62,46,56,47) -162.1965 estimate D2E/DX2 ! ! D132 D(50,46,62,63) 152.0543 estimate D2E/DX2 ! ! D133 D(50,46,62,64) -31.6387 estimate D2E/DX2 ! ! D134 D(51,46,62,63) -87.4955 estimate D2E/DX2 ! ! D135 D(51,46,62,64) 88.8114 estimate D2E/DX2 ! ! D136 D(56,46,62,63) 30.939 estimate D2E/DX2 ! ! D137 D(56,46,62,64) -152.7541 estimate D2E/DX2 ! ! D138 D(55,47,48,49) 93.2844 estimate D2E/DX2 ! ! D139 D(55,47,48,52) -26.4033 estimate D2E/DX2 ! ! D140 D(55,47,48,58) -147.3989 estimate D2E/DX2 ! ! D141 D(56,47,48,49) -26.5994 estimate D2E/DX2 ! ! D142 D(56,47,48,52) -146.2871 estimate D2E/DX2 ! ! D143 D(56,47,48,58) 92.7173 estimate D2E/DX2 ! ! D144 D(57,47,48,49) -140.4074 estimate D2E/DX2 ! ! D145 D(57,47,48,52) 99.905 estimate D2E/DX2 ! ! D146 D(57,47,48,58) -21.0907 estimate D2E/DX2 ! ! D147 D(48,47,56,46) -32.7545 estimate D2E/DX2 ! ! D148 D(55,47,56,46) -156.7683 estimate D2E/DX2 ! ! D149 D(57,47,56,46) 83.6897 estimate D2E/DX2 ! ! D150 D(48,47,57,73) -139.8856 estimate D2E/DX2 ! ! D151 D(55,47,57,73) -14.136 estimate D2E/DX2 ! ! D152 D(56,47,57,73) 99.445 estimate D2E/DX2 ! ! D153 D(47,48,49,50) 47.4926 estimate D2E/DX2 ! ! D154 D(47,48,49,53) 168.7768 estimate D2E/DX2 ! ! D155 D(47,48,49,60) -77.8264 estimate D2E/DX2 ! ! D156 D(52,48,49,50) 166.5625 estimate D2E/DX2 ! ! D157 D(52,48,49,53) -72.1533 estimate D2E/DX2 ! ! D158 D(52,48,49,60) 41.2436 estimate D2E/DX2 ! ! D159 D(58,48,49,50) -74.4628 estimate D2E/DX2 ! ! D160 D(58,48,49,53) 46.8214 estimate D2E/DX2 ! ! D161 D(58,48,49,60) 160.2182 estimate D2E/DX2 ! ! D162 D(47,48,58,59) 67.845 estimate D2E/DX2 ! ! D163 D(49,48,58,59) -169.6114 estimate D2E/DX2 ! ! D164 D(52,48,58,59) -51.6298 estimate D2E/DX2 ! ! D165 D(48,49,50,34) -129.2827 estimate D2E/DX2 ! ! D166 D(48,49,50,46) -10.2114 estimate D2E/DX2 ! ! D167 D(48,49,50,54) 110.2415 estimate D2E/DX2 ! ! D168 D(53,49,50,34) 109.9653 estimate D2E/DX2 ! ! D169 D(53,49,50,46) -130.9634 estimate D2E/DX2 ! ! D170 D(53,49,50,54) -10.5105 estimate D2E/DX2 ! ! D171 D(60,49,50,34) -5.271 estimate D2E/DX2 ! ! D172 D(60,49,50,46) 113.8003 estimate D2E/DX2 ! ! D173 D(60,49,50,54) -125.7468 estimate D2E/DX2 ! ! D174 D(48,49,60,61) 77.082 estimate D2E/DX2 ! ! D175 D(50,49,60,61) -49.304 estimate D2E/DX2 ! ! D176 D(53,49,60,61) -167.25 estimate D2E/DX2 ! ! D177 D(47,57,73,69) 145.4053 estimate D2E/DX2 ! ! D178 D(47,57,73,72) -95.4844 estimate D2E/DX2 ! ! D179 D(47,57,73,77) 26.522 estimate D2E/DX2 ! ! D180 D(46,62,63,65) -177.9524 estimate D2E/DX2 ! ! D181 D(64,62,63,65) 5.3959 estimate D2E/DX2 ! ! D182 D(62,63,65,66) -64.3418 estimate D2E/DX2 ! ! D183 D(62,63,65,67) 56.9631 estimate D2E/DX2 ! ! D184 D(62,63,65,68) 176.2768 estimate D2E/DX2 ! ! D185 D(74,69,73,57) -155.1276 estimate D2E/DX2 ! ! D186 D(74,69,73,72) 84.5326 estimate D2E/DX2 ! ! D187 D(74,69,73,77) -35.4674 estimate D2E/DX2 ! ! D188 D(79,69,73,57) 88.5732 estimate D2E/DX2 ! ! D189 D(79,69,73,72) -31.7665 estimate D2E/DX2 ! ! D190 D(79,69,73,77) -151.7666 estimate D2E/DX2 ! ! D191 D(86,69,73,57) -35.2045 estimate D2E/DX2 ! ! D192 D(86,69,73,72) -155.5443 estimate D2E/DX2 ! ! D193 D(86,69,73,77) 84.4556 estimate D2E/DX2 ! ! D194 D(73,69,79,70) -29.9327 estimate D2E/DX2 ! ! D195 D(74,69,79,70) -149.1192 estimate D2E/DX2 ! ! D196 D(86,69,79,70) 94.8625 estimate D2E/DX2 ! ! D197 D(73,69,86,87) 136.269 estimate D2E/DX2 ! ! D198 D(73,69,86,88) -43.864 estimate D2E/DX2 ! ! D199 D(74,69,86,87) -103.2178 estimate D2E/DX2 ! ! D200 D(74,69,86,88) 76.6492 estimate D2E/DX2 ! ! D201 D(79,69,86,87) 10.2508 estimate D2E/DX2 ! ! D202 D(79,69,86,88) -169.8822 estimate D2E/DX2 ! ! D203 D(78,70,71,72) 96.6003 estimate D2E/DX2 ! ! D204 D(78,70,71,75) -24.3784 estimate D2E/DX2 ! ! D205 D(78,70,71,82) -145.4601 estimate D2E/DX2 ! ! D206 D(79,70,71,72) -28.5582 estimate D2E/DX2 ! ! D207 D(79,70,71,75) -149.5369 estimate D2E/DX2 ! ! D208 D(79,70,71,82) 89.3815 estimate D2E/DX2 ! ! D209 D(80,70,71,72) -142.004 estimate D2E/DX2 ! ! D210 D(80,70,71,75) 97.0173 estimate D2E/DX2 ! ! D211 D(80,70,71,82) -24.0643 estimate D2E/DX2 ! ! D212 D(71,70,79,69) 63.1891 estimate D2E/DX2 ! ! D213 D(78,70,79,69) -62.7437 estimate D2E/DX2 ! ! D214 D(80,70,79,69) -176.7754 estimate D2E/DX2 ! ! D215 D(71,70,80,81) 63.3596 estimate D2E/DX2 ! ! D216 D(78,70,80,81) -172.7577 estimate D2E/DX2 ! ! D217 D(79,70,80,81) -56.5105 estimate D2E/DX2 ! ! D218 D(70,71,72,73) -30.7752 estimate D2E/DX2 ! ! D219 D(70,71,72,76) 88.8666 estimate D2E/DX2 ! ! D220 D(70,71,72,84) -155.1001 estimate D2E/DX2 ! ! D221 D(75,71,72,73) 89.8015 estimate D2E/DX2 ! ! D222 D(75,71,72,76) -150.5567 estimate D2E/DX2 ! ! D223 D(75,71,72,84) -34.5234 estimate D2E/DX2 ! ! D224 D(82,71,72,73) -150.0188 estimate D2E/DX2 ! ! D225 D(82,71,72,76) -30.377 estimate D2E/DX2 ! ! D226 D(82,71,72,84) 85.6563 estimate D2E/DX2 ! ! D227 D(70,71,82,83) 75.6763 estimate D2E/DX2 ! ! D228 D(72,71,82,83) -163.9398 estimate D2E/DX2 ! ! D229 D(75,71,82,83) -44.3889 estimate D2E/DX2 ! ! D230 D(71,72,73,57) -55.3066 estimate D2E/DX2 ! ! D231 D(71,72,73,69) 62.0396 estimate D2E/DX2 ! ! D232 D(71,72,73,77) -177.9815 estimate D2E/DX2 ! ! D233 D(76,72,73,57) -175.3738 estimate D2E/DX2 ! ! D234 D(76,72,73,69) -58.0277 estimate D2E/DX2 ! ! D235 D(76,72,73,77) 61.9512 estimate D2E/DX2 ! ! D236 D(84,72,73,57) 69.8889 estimate D2E/DX2 ! ! D237 D(84,72,73,69) -172.7649 estimate D2E/DX2 ! ! D238 D(84,72,73,77) -52.786 estimate D2E/DX2 ! ! D239 D(71,72,84,85) 49.3118 estimate D2E/DX2 ! ! D240 D(73,72,84,85) -74.4314 estimate D2E/DX2 ! ! D241 D(76,72,84,85) 168.2437 estimate D2E/DX2 ! ! D242 D(69,86,87,89) 0.3916 estimate D2E/DX2 ! ! D243 D(88,86,87,89) -179.49 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 Sat Mar 29 17:19:55 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 -7.342965 -0.189473 0.716490 2 6 0 -5.422145 0.234806 -0.592754 3 6 0 -6.223636 1.201864 -1.483093 4 6 0 -7.687919 0.718562 -1.573951 5 6 0 -8.163612 0.073786 -0.314025 6 1 0 -5.764052 1.238296 -2.510681 7 1 0 -8.338680 1.616571 -1.791817 8 1 0 -9.233583 -0.174559 -0.260928 9 1 0 -5.331781 -0.788141 -1.048997 10 8 0 -5.996275 0.117730 0.724203 11 8 0 -4.183397 0.840958 -0.317275 12 8 0 -6.177034 2.527963 -1.009678 13 1 0 -6.354793 2.502120 -0.059116 14 8 0 -7.736836 -0.180266 -2.673900 15 1 0 -8.645237 -0.499586 -2.736690 16 6 0 -7.790422 -0.779045 2.006168 17 8 0 -7.323438 -1.997709 2.409303 18 8 0 -8.594065 -0.272168 2.785287 19 6 0 -6.485878 -2.724297 1.511188 20 1 0 -5.572020 -2.136279 1.247225 21 1 0 -6.215082 -3.642120 2.091519 22 1 0 -7.055981 -2.991382 0.588897 23 6 0 -2.273913 -0.733809 -0.333682 24 6 0 -0.866644 1.155794 -0.703443 25 6 0 -1.710367 2.032512 0.246474 26 6 0 -2.463981 1.155769 1.262191 27 6 0 -3.273973 0.088233 0.492253 28 1 0 -1.519332 -1.195543 0.379411 29 1 0 -2.445355 2.621669 -0.374580 30 1 0 -1.737984 0.647738 1.958009 31 1 0 -3.829387 -0.584115 1.199655 32 1 0 -0.464188 1.740502 -1.580708 33 8 0 -1.571728 0.075511 -1.277390 34 8 0 0.176140 0.592916 0.083242 35 8 0 -0.902501 2.997989 0.874080 36 1 0 -0.301405 2.530653 1.470202 37 8 0 -3.297560 1.919727 2.097698 38 1 0 -3.957500 2.348145 1.533665 39 6 0 -2.918505 -1.872480 -1.082093 40 8 0 -2.243536 -2.261821 -2.195119 41 8 0 -3.931082 -2.496030 -0.746577 42 6 0 -2.791844 -3.363705 -2.926022 43 1 0 -2.817621 -4.273020 -2.279002 44 1 0 -3.820601 -3.111650 -3.278248 45 1 0 -2.082421 -3.485476 -3.781337 46 6 0 2.510843 0.610336 -0.589709 47 6 0 3.518440 -0.723736 1.080350 48 6 0 2.757762 -1.885036 0.399586 49 6 0 1.300741 -1.506552 0.061365 50 6 0 1.166439 -0.133553 -0.641365 51 1 0 3.232091 0.098540 -1.296202 52 1 0 2.749942 -2.756215 1.114569 53 1 0 0.875125 -2.308163 -0.608681 54 1 0 0.860324 -0.274641 -1.713699 55 1 0 3.476604 -0.774759 2.202578 56 8 0 3.020800 0.558896 0.745235 57 8 0 4.837560 -0.707247 0.558571 58 8 0 3.372986 -2.255031 -0.817682 59 1 0 4.229662 -2.649765 -0.590946 60 8 0 0.518704 -1.569699 1.236317 61 1 0 0.706608 -0.777115 1.758265 62 6 0 2.424520 2.059239 -0.992904 63 8 0 3.378406 2.837210 -0.404867 64 8 0 1.656309 2.567574 -1.809802 65 6 0 3.335014 4.237275 -0.702597 66 1 0 3.532940 4.396292 -1.789652 67 1 0 2.336537 4.654280 -0.427536 68 1 0 4.149040 4.663557 -0.065792 69 6 0 7.094264 -1.276824 1.048779 70 6 0 7.260267 0.341993 -0.721470 71 6 0 6.637356 1.502956 0.083659 72 6 0 6.262404 1.051044 1.503949 73 6 0 5.881566 -0.442160 1.497746 74 1 0 7.761248 -1.481006 1.937426 75 1 0 5.717140 1.870213 -0.453526 76 1 0 7.143728 1.200349 2.193455 77 1 0 5.573369 -0.755356 2.532536 78 1 0 6.502638 -0.175927 -1.371579 79 8 0 7.930860 -0.601312 0.123426 80 8 0 8.305283 0.767546 -1.544669 81 1 0 9.011462 1.110559 -0.973843 82 8 0 7.589521 2.544840 0.215249 83 1 0 7.629729 2.993553 -0.639596 84 8 0 5.235945 1.830701 2.063743 85 1 0 4.511785 1.893750 1.419965 86 6 0 6.659214 -2.605734 0.457658 87 8 0 7.245023 -3.055755 -0.680861 88 8 0 5.796032 -3.355159 0.919341 89 1 0 7.918919 -2.423915 -0.986112 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1319780 0.0233940 0.0221345 Leave Link 202 at Sat Mar 29 17:19:55 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 7815.1118206244 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 Sat Mar 29 17:19:55 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= 9.95D-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= 716 716 716 716 716 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 17:19:58 2014, MaxMem= 1048576000 cpu: 20.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 17:19:58 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= -2856.79859323035 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Sat Mar 29 17:20:02 2014, MaxMem= 1048576000 cpu: 29.7 (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= -2855.87125610929 DIIS: error= 1.71D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2855.87125610929 IErMin= 1 ErrMin= 1.71D-02 ErrMax= 1.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D+00 BMatP= 1.37D+00 IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.188 Goal= None Shift= 0.000 GapD= 0.188 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.00D-03 MaxDP=2.09D-01 OVMax= 2.78D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.50D-03 CP: 9.95D-01 E= -2856.09927856508 Delta-E= -0.228022455787 Rises=F Damp=T DIIS: error= 1.02D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.09927856508 IErMin= 2 ErrMin= 1.02D-02 ErrMax= 1.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-01 BMatP= 1.37D+00 IDIUse=3 WtCom= 8.98D-01 WtEn= 1.02D-01 Coeff-Com: 0.236D+00 0.764D+00 Coeff-En: 0.386D+00 0.614D+00 Coeff: 0.251D+00 0.749D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=9.43D-04 MaxDP=7.54D-02 DE=-2.28D-01 OVMax= 2.31D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 8.08D-04 CP: 9.89D-01 6.79D-01 E= -2856.76394908934 Delta-E= -0.664670524260 Rises=F Damp=F DIIS: error= 1.05D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.76394908934 IErMin= 2 ErrMin= 1.02D-02 ErrMax= 1.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-01 BMatP= 2.39D-01 IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01 Coeff-Com: 0.802D-01 0.455D+00 0.464D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.717D-01 0.407D+00 0.521D+00 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=6.20D-04 MaxDP=6.11D-02 DE=-6.65D-01 OVMax= 9.20D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.40D-04 CP: 9.92D-01 7.83D-01 3.90D-01 E= -2856.87285761578 Delta-E= -0.108908526441 Rises=F Damp=F DIIS: error= 6.22D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.87285761578 IErMin= 4 ErrMin= 6.22D-03 ErrMax= 6.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-02 BMatP= 1.72D-01 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.22D-02 Coeff-Com: 0.125D-01 0.122D+00 0.347D+00 0.519D+00 Coeff-En: 0.000D+00 0.000D+00 0.235D+00 0.765D+00 Coeff: 0.117D-01 0.114D+00 0.340D+00 0.534D+00 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.41D-04 MaxDP=2.63D-02 DE=-1.09D-01 OVMax= 4.00D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.19D-04 CP: 9.92D-01 7.52D-01 5.37D-01 5.09D-01 E= -2856.90559993250 Delta-E= -0.032742316724 Rises=F Damp=F DIIS: error= 1.47D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.90559993250 IErMin= 5 ErrMin= 1.47D-03 ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-03 BMatP= 4.65D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 Coeff-Com: 0.163D-02 0.211D-01 0.140D+00 0.310D+00 0.527D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.169D-01 0.983D+00 Coeff: 0.160D-02 0.208D-01 0.138D+00 0.305D+00 0.534D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=7.44D-05 MaxDP=6.47D-03 DE=-3.27D-02 OVMax= 1.26D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 3.48D-05 CP: 9.92D-01 7.53D-01 5.49D-01 5.90D-01 5.08D-01 E= -2856.90807900358 Delta-E= -0.002479071083 Rises=F Damp=F DIIS: error= 4.33D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.90807900358 IErMin= 6 ErrMin= 4.33D-04 ErrMax= 4.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-04 BMatP= 3.20D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03 Coeff-Com: -0.783D-05 0.816D-03 0.464D-01 0.120D+00 0.296D+00 0.537D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.779D-05 0.812D-03 0.462D-01 0.120D+00 0.295D+00 0.539D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=2.05D-05 MaxDP=2.00D-03 DE=-2.48D-03 OVMax= 3.58D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.27D-05 CP: 9.92D-01 7.53D-01 5.48D-01 5.94D-01 5.62D-01 CP: 5.81D-01 E= -2856.90823112566 Delta-E= -0.000152122075 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.90823112566 IErMin= 7 ErrMin= 1.62D-04 ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-05 BMatP= 2.39D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: -0.129D-03-0.167D-02 0.173D-01 0.491D-01 0.148D+00 0.364D+00 Coeff-Com: 0.423D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.138D+00 Coeff-En: 0.862D+00 Coeff: -0.128D-03-0.166D-02 0.173D-01 0.491D-01 0.148D+00 0.364D+00 Coeff: 0.424D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=7.98D-06 MaxDP=8.03D-04 DE=-1.52D-04 OVMax= 1.39D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -2856.90797028418 Delta-E= 0.000260841476 Rises=F Damp=F DIIS: error= 7.67D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.90797028418 IErMin= 1 ErrMin= 7.67D-05 ErrMax= 7.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=7.98D-06 MaxDP=8.03D-04 DE= 2.61D-04 OVMax= 1.06D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.57D-05 CP: 1.00D+00 E= -2856.90796952632 Delta-E= 0.000000757867 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.90797028418 IErMin= 1 ErrMin= 7.67D-05 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 1.06D-05 IDIUse=3 WtCom= 4.63D-01 WtEn= 5.37D-01 Coeff-Com: 0.534D+00 0.466D+00 Coeff-En: 0.526D+00 0.474D+00 Coeff: 0.530D+00 0.470D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=5.38D-06 MaxDP=8.37D-04 DE= 7.58D-07 OVMax= 1.19D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 5.30D-06 CP: 1.00D+00 9.64D-01 E= -2856.90797624217 Delta-E= -0.000006715854 Rises=F Damp=F DIIS: error= 8.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.90797624217 IErMin= 1 ErrMin= 7.67D-05 ErrMax= 8.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-06 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-01 0.361D+00 0.598D+00 Coeff: 0.407D-01 0.361D+00 0.598D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=2.23D-06 MaxDP=3.34D-04 DE=-6.72D-06 OVMax= 5.01D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 9.84D-01 6.46D-01 E= -2856.90797944171 Delta-E= -0.000003199541 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.90797944171 IErMin= 4 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 4.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-02 0.194D+00 0.360D+00 0.449D+00 Coeff: -0.297D-02 0.194D+00 0.360D+00 0.449D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=5.91D-07 MaxDP=6.06D-05 DE=-3.20D-06 OVMax= 7.62D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.04D-07 CP: 1.00D+00 9.85D-01 6.57D-01 4.97D-01 E= -2856.90797964968 Delta-E= -0.000000207967 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.90797964968 IErMin= 5 ErrMin= 2.32D-06 ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-09 BMatP= 2.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-02 0.105D+00 0.197D+00 0.269D+00 0.432D+00 Coeff: -0.293D-02 0.105D+00 0.197D+00 0.269D+00 0.432D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=8.59D-06 DE=-2.08D-07 OVMax= 1.47D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.62D-08 CP: 1.00D+00 9.85D-01 6.55D-01 4.95D-01 5.96D-01 E= -2856.90797965621 Delta-E= -0.000000006532 Rises=F Damp=F DIIS: error= 5.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.90797965621 IErMin= 6 ErrMin= 5.92D-07 ErrMax= 5.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-10 BMatP= 8.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.436D-01 0.821D-01 0.116D+00 0.237D+00 0.523D+00 Coeff: -0.141D-02 0.436D-01 0.821D-01 0.116D+00 0.237D+00 0.523D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=3.59D-06 DE=-6.53D-09 OVMax= 4.92D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 1.00D+00 9.85D-01 6.55D-01 4.97D-01 6.22D-01 CP: 7.83D-01 E= -2856.90797965667 Delta-E= -0.000000000458 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.90797965667 IErMin= 7 ErrMin= 2.65D-07 ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-11 BMatP= 4.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-03 0.117D-01 0.219D-01 0.324D-01 0.813D-01 0.335D+00 Coeff-Com: 0.518D+00 Coeff: -0.444D-03 0.117D-01 0.219D-01 0.324D-01 0.813D-01 0.335D+00 Coeff: 0.518D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=1.39D-06 DE=-4.58D-10 OVMax= 1.71D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 8.25D-09 CP: 1.00D+00 9.85D-01 6.55D-01 4.97D-01 6.21D-01 CP: 8.43D-01 7.21D-01 E= -2856.90797965637 Delta-E= 0.000000000298 Rises=F Damp=F DIIS: error= 8.06D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.90797965667 IErMin= 8 ErrMin= 8.06D-08 ErrMax= 8.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 8.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-05-0.104D-02-0.210D-02-0.197D-02 0.388D-02 0.105D+00 Coeff-Com: 0.308D+00 0.589D+00 Coeff: -0.578D-05-0.104D-02-0.210D-02-0.197D-02 0.388D-02 0.105D+00 Coeff: 0.308D+00 0.589D+00 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=3.62D-09 MaxDP=2.75D-07 DE= 2.98D-10 OVMax= 3.24D-07 SCF Done: E(RB3LYP) = -2856.90797966 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0089 KE= 2.831768665010D+03 PE=-2.232253404031D+04 EE= 8.818745575024D+03 Leave Link 502 at Sat Mar 29 17:24:06 2014, MaxMem= 1048576000 cpu: 1944.5 (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 -- -19.21892 -19.21128 -19.20525 -19.20450 -19.19645 Alpha occ. eigenvalues -- -19.19277 -19.19170 -19.18758 -19.18130 -19.17881 Alpha occ. eigenvalues -- -19.17536 -19.17347 -19.17121 -19.17076 -19.16356 Alpha occ. eigenvalues -- -19.16012 -19.16010 -19.15770 -19.15576 -19.15158 Alpha occ. eigenvalues -- -19.14905 -19.14883 -19.14478 -19.13313 -10.34526 Alpha occ. eigenvalues -- -10.34206 -10.33571 -10.32120 -10.31905 -10.31349 Alpha occ. eigenvalues -- -10.30848 -10.29420 -10.29084 -10.28180 -10.27846 Alpha occ. eigenvalues -- -10.27700 -10.26942 -10.26616 -10.26340 -10.26325 Alpha occ. eigenvalues -- -10.26271 -10.26188 -10.26061 -10.25803 -10.25757 Alpha occ. eigenvalues -- -10.25585 -10.25532 -10.24906 -10.24470 -10.24027 Alpha occ. eigenvalues -- -10.21027 -1.12875 -1.12362 -1.11761 -1.11345 Alpha occ. eigenvalues -- -1.11138 -1.10277 -1.09590 -1.09149 -1.05703 Alpha occ. eigenvalues -- -1.05311 -1.04941 -1.04815 -1.04290 -1.03715 Alpha occ. eigenvalues -- -1.03510 -1.03138 -1.03014 -1.02885 -1.02416 Alpha occ. eigenvalues -- -1.02156 -1.02057 -1.01857 -1.01402 -1.00419 Alpha occ. eigenvalues -- -0.82560 -0.81452 -0.80952 -0.80718 -0.78698 Alpha occ. eigenvalues -- -0.78473 -0.77876 -0.76550 -0.74178 -0.72885 Alpha occ. eigenvalues -- -0.71211 -0.69898 -0.69184 -0.68660 -0.68129 Alpha occ. eigenvalues -- -0.67470 -0.66506 -0.65454 -0.64009 -0.62905 Alpha occ. eigenvalues -- -0.61254 -0.60642 -0.60388 -0.59745 -0.58373 Alpha occ. eigenvalues -- -0.57683 -0.57113 -0.56989 -0.56768 -0.56503 Alpha occ. eigenvalues -- -0.55758 -0.55424 -0.54503 -0.54149 -0.53899 Alpha occ. eigenvalues -- -0.53515 -0.53252 -0.52579 -0.52266 -0.51787 Alpha occ. eigenvalues -- -0.51495 -0.51130 -0.50644 -0.50347 -0.50153 Alpha occ. eigenvalues -- -0.50094 -0.49416 -0.48998 -0.48643 -0.48580 Alpha occ. eigenvalues -- -0.48074 -0.47705 -0.47334 -0.47100 -0.46848 Alpha occ. eigenvalues -- -0.46546 -0.46310 -0.45880 -0.45529 -0.45473 Alpha occ. eigenvalues -- -0.44982 -0.44820 -0.44057 -0.43774 -0.43651 Alpha occ. eigenvalues -- -0.43434 -0.43322 -0.42127 -0.42019 -0.41971 Alpha occ. eigenvalues -- -0.41518 -0.40877 -0.40819 -0.40441 -0.40122 Alpha occ. eigenvalues -- -0.39896 -0.39616 -0.39377 -0.38882 -0.38473 Alpha occ. eigenvalues -- -0.38444 -0.37986 -0.37860 -0.37709 -0.37145 Alpha occ. eigenvalues -- -0.37041 -0.36543 -0.36370 -0.36124 -0.35732 Alpha occ. eigenvalues -- -0.35292 -0.34692 -0.34637 -0.34439 -0.33914 Alpha occ. eigenvalues -- -0.33614 -0.33194 -0.33057 -0.32756 -0.32397 Alpha occ. eigenvalues -- -0.32297 -0.31721 -0.31286 -0.31078 -0.30746 Alpha occ. eigenvalues -- -0.30225 -0.29919 -0.29587 -0.29544 -0.29210 Alpha occ. eigenvalues -- -0.28911 -0.28658 -0.28414 -0.27981 -0.27635 Alpha occ. eigenvalues -- -0.27484 -0.26861 -0.26838 -0.26620 -0.25400 Alpha occ. eigenvalues -- -0.25297 Alpha virt. eigenvalues -- -0.03641 -0.02807 -0.02618 -0.01862 0.01464 Alpha virt. eigenvalues -- 0.02795 0.03932 0.04562 0.05711 0.05973 Alpha virt. eigenvalues -- 0.06477 0.06767 0.07151 0.07867 0.07982 Alpha virt. eigenvalues -- 0.08444 0.09103 0.09344 0.09450 0.09861 Alpha virt. eigenvalues -- 0.10315 0.10451 0.10868 0.11019 0.11145 Alpha virt. eigenvalues -- 0.11270 0.11881 0.12183 0.12367 0.12501 Alpha virt. eigenvalues -- 0.12812 0.13162 0.13402 0.13617 0.13810 Alpha virt. eigenvalues -- 0.13893 0.14070 0.14331 0.14512 0.14797 Alpha virt. eigenvalues -- 0.15095 0.15218 0.15388 0.15432 0.15646 Alpha virt. eigenvalues -- 0.15838 0.16325 0.16855 0.17153 0.17421 Alpha virt. eigenvalues -- 0.17568 0.18122 0.18741 0.18820 0.19042 Alpha virt. eigenvalues -- 0.19364 0.19830 0.20018 0.20093 0.20426 Alpha virt. eigenvalues -- 0.20995 0.21259 0.21594 0.22055 0.22545 Alpha virt. eigenvalues -- 0.22839 0.23558 0.23745 0.24186 0.24973 Alpha virt. eigenvalues -- 0.25465 0.25569 0.26150 0.26620 0.27203 Alpha virt. eigenvalues -- 0.27435 0.28026 0.28988 0.29529 0.29970 Alpha virt. eigenvalues -- 0.30626 0.30915 0.31433 0.32100 0.32414 Alpha virt. eigenvalues -- 0.32781 0.33491 0.33950 0.34497 0.35310 Alpha virt. eigenvalues -- 0.36532 0.36957 0.38047 0.38529 0.39956 Alpha virt. eigenvalues -- 0.41708 0.42717 0.47412 0.47906 0.48409 Alpha virt. eigenvalues -- 0.49253 0.49622 0.50073 0.50217 0.51036 Alpha virt. eigenvalues -- 0.51373 0.51400 0.51807 0.52690 0.53018 Alpha virt. eigenvalues -- 0.53314 0.53391 0.54118 0.54208 0.54360 Alpha virt. eigenvalues -- 0.54612 0.55045 0.55259 0.55845 0.56068 Alpha virt. eigenvalues -- 0.56283 0.56723 0.57013 0.57289 0.57710 Alpha virt. eigenvalues -- 0.58049 0.58304 0.58761 0.58847 0.58981 Alpha virt. eigenvalues -- 0.59301 0.59511 0.59901 0.59957 0.60337 Alpha virt. eigenvalues -- 0.60620 0.61283 0.61448 0.62204 0.62655 Alpha virt. eigenvalues -- 0.62838 0.63541 0.63568 0.64220 0.64402 Alpha virt. eigenvalues -- 0.65085 0.65629 0.65813 0.66652 0.67278 Alpha virt. eigenvalues -- 0.67565 0.67833 0.68081 0.68441 0.68660 Alpha virt. eigenvalues -- 0.68946 0.69968 0.70601 0.70800 0.71142 Alpha virt. eigenvalues -- 0.71374 0.71966 0.72569 0.72921 0.73320 Alpha virt. eigenvalues -- 0.74005 0.74548 0.75433 0.75519 0.76539 Alpha virt. eigenvalues -- 0.77104 0.77393 0.77699 0.77984 0.78368 Alpha virt. eigenvalues -- 0.79013 0.79273 0.79425 0.79823 0.79931 Alpha virt. eigenvalues -- 0.80443 0.80672 0.81054 0.81207 0.81572 Alpha virt. eigenvalues -- 0.81826 0.81897 0.82063 0.82292 0.82693 Alpha virt. eigenvalues -- 0.83181 0.83356 0.83847 0.84108 0.84220 Alpha virt. eigenvalues -- 0.84682 0.84911 0.85107 0.85246 0.85692 Alpha virt. eigenvalues -- 0.85862 0.86191 0.86687 0.86717 0.87242 Alpha virt. eigenvalues -- 0.87481 0.88185 0.88570 0.88961 0.89032 Alpha virt. eigenvalues -- 0.89410 0.89686 0.90079 0.90129 0.90514 Alpha virt. eigenvalues -- 0.91141 0.91487 0.92104 0.92537 0.93261 Alpha virt. eigenvalues -- 0.93515 0.93979 0.94483 0.95012 0.95140 Alpha virt. eigenvalues -- 0.95527 0.95962 0.96410 0.97016 0.97215 Alpha virt. eigenvalues -- 0.98352 0.98763 0.99229 0.99786 0.99979 Alpha virt. eigenvalues -- 1.00317 1.00529 1.01679 1.01868 1.02533 Alpha virt. eigenvalues -- 1.02817 1.03494 1.03633 1.03945 1.04259 Alpha virt. eigenvalues -- 1.04719 1.04975 1.05972 1.06155 1.06416 Alpha virt. eigenvalues -- 1.06720 1.07684 1.08241 1.08843 1.09088 Alpha virt. eigenvalues -- 1.09832 1.10120 1.10498 1.10638 1.11039 Alpha virt. eigenvalues -- 1.11507 1.12011 1.12470 1.12532 1.13511 Alpha virt. eigenvalues -- 1.14331 1.14421 1.15473 1.16050 1.16496 Alpha virt. eigenvalues -- 1.17463 1.18062 1.18291 1.18626 1.18904 Alpha virt. eigenvalues -- 1.19130 1.19855 1.21120 1.21571 1.21834 Alpha virt. eigenvalues -- 1.22246 1.22881 1.24013 1.24420 1.24928 Alpha virt. eigenvalues -- 1.26059 1.26230 1.26595 1.27498 1.28247 Alpha virt. eigenvalues -- 1.28945 1.29617 1.30356 1.31447 1.31868 Alpha virt. eigenvalues -- 1.32735 1.34489 1.35024 1.35661 1.36504 Alpha virt. eigenvalues -- 1.36682 1.36925 1.37482 1.38204 1.38377 Alpha virt. eigenvalues -- 1.39075 1.40259 1.40598 1.41159 1.41790 Alpha virt. eigenvalues -- 1.42567 1.43026 1.43834 1.44818 1.44978 Alpha virt. eigenvalues -- 1.45539 1.46280 1.47327 1.48368 1.48623 Alpha virt. eigenvalues -- 1.49578 1.50196 1.50762 1.51164 1.51333 Alpha virt. eigenvalues -- 1.51863 1.52153 1.52414 1.52874 1.54030 Alpha virt. eigenvalues -- 1.54414 1.55518 1.56181 1.56546 1.57132 Alpha virt. eigenvalues -- 1.58328 1.58818 1.59704 1.59874 1.60168 Alpha virt. eigenvalues -- 1.60818 1.61465 1.62331 1.62637 1.63371 Alpha virt. eigenvalues -- 1.63545 1.64209 1.64670 1.65165 1.65854 Alpha virt. eigenvalues -- 1.66279 1.66841 1.67476 1.68128 1.68464 Alpha virt. eigenvalues -- 1.68867 1.69162 1.69476 1.70045 1.70514 Alpha virt. eigenvalues -- 1.70735 1.71080 1.71274 1.71910 1.72233 Alpha virt. eigenvalues -- 1.72874 1.73076 1.73749 1.74265 1.74430 Alpha virt. eigenvalues -- 1.74791 1.75606 1.76065 1.76575 1.76973 Alpha virt. eigenvalues -- 1.77510 1.77975 1.78142 1.78414 1.78795 Alpha virt. eigenvalues -- 1.79007 1.79125 1.79839 1.80149 1.80818 Alpha virt. eigenvalues -- 1.81205 1.81591 1.81947 1.82955 1.83393 Alpha virt. eigenvalues -- 1.83617 1.83884 1.84112 1.84442 1.85096 Alpha virt. eigenvalues -- 1.85512 1.86596 1.87009 1.87324 1.87714 Alpha virt. eigenvalues -- 1.88171 1.88289 1.88644 1.89546 1.89834 Alpha virt. eigenvalues -- 1.89930 1.90685 1.91238 1.91680 1.92110 Alpha virt. eigenvalues -- 1.92534 1.93190 1.93720 1.93842 1.94406 Alpha virt. eigenvalues -- 1.94991 1.95199 1.95885 1.96611 1.96723 Alpha virt. eigenvalues -- 1.96980 1.97969 1.98372 1.98953 1.99083 Alpha virt. eigenvalues -- 2.00103 2.00590 2.01337 2.01672 2.02110 Alpha virt. eigenvalues -- 2.02297 2.02651 2.03719 2.04163 2.04413 Alpha virt. eigenvalues -- 2.04763 2.05355 2.05636 2.05848 2.06556 Alpha virt. eigenvalues -- 2.07007 2.07877 2.08065 2.08327 2.08654 Alpha virt. eigenvalues -- 2.08880 2.09515 2.09833 2.10155 2.10721 Alpha virt. eigenvalues -- 2.11315 2.11635 2.12006 2.12366 2.12581 Alpha virt. eigenvalues -- 2.12905 2.13570 2.14106 2.14793 2.15179 Alpha virt. eigenvalues -- 2.15646 2.16148 2.16994 2.17550 2.17824 Alpha virt. eigenvalues -- 2.18331 2.19562 2.20921 2.21737 2.22019 Alpha virt. eigenvalues -- 2.22417 2.22620 2.23133 2.24353 2.24695 Alpha virt. eigenvalues -- 2.25351 2.25648 2.26026 2.26511 2.27147 Alpha virt. eigenvalues -- 2.27541 2.27943 2.28302 2.29474 2.29832 Alpha virt. eigenvalues -- 2.31069 2.31554 2.32403 2.32477 2.33374 Alpha virt. eigenvalues -- 2.34126 2.34706 2.34874 2.36207 2.36626 Alpha virt. eigenvalues -- 2.38318 2.39073 2.39165 2.39763 2.40444 Alpha virt. eigenvalues -- 2.41407 2.42734 2.43253 2.44329 2.44645 Alpha virt. eigenvalues -- 2.45443 2.46134 2.46819 2.47176 2.47872 Alpha virt. eigenvalues -- 2.48770 2.49694 2.50297 2.50709 2.51227 Alpha virt. eigenvalues -- 2.51814 2.52585 2.53185 2.53840 2.54355 Alpha virt. eigenvalues -- 2.54666 2.54889 2.55873 2.56189 2.57163 Alpha virt. eigenvalues -- 2.58018 2.58692 2.58992 2.60520 2.61847 Alpha virt. eigenvalues -- 2.62267 2.62473 2.63236 2.63936 2.64124 Alpha virt. eigenvalues -- 2.64406 2.64924 2.66204 2.66398 2.67567 Alpha virt. eigenvalues -- 2.68339 2.69330 2.70549 2.70921 2.71748 Alpha virt. eigenvalues -- 2.72796 2.73612 2.73930 2.74621 2.75385 Alpha virt. eigenvalues -- 2.76057 2.77273 2.78109 2.80209 2.80348 Alpha virt. eigenvalues -- 2.81146 2.81764 2.82638 2.84618 2.85023 Alpha virt. eigenvalues -- 2.85237 2.86228 2.87295 2.88583 2.89117 Alpha virt. eigenvalues -- 2.89583 2.90394 2.91712 2.93100 2.93562 Alpha virt. eigenvalues -- 2.93855 2.94364 2.95928 2.97479 2.97638 Alpha virt. eigenvalues -- 2.98459 2.98730 2.99197 2.99532 3.00798 Alpha virt. eigenvalues -- 3.02040 3.03588 3.05278 3.06253 3.07098 Alpha virt. eigenvalues -- 3.08523 3.09268 3.09753 3.11656 3.13824 Alpha virt. eigenvalues -- 3.15039 3.15530 3.18722 3.23632 3.72229 Alpha virt. eigenvalues -- 3.74392 3.81476 3.82854 3.84721 3.86856 Alpha virt. eigenvalues -- 3.89159 3.91485 3.93581 3.95295 3.97902 Alpha virt. eigenvalues -- 3.98820 4.00228 4.04288 4.05670 4.09011 Alpha virt. eigenvalues -- 4.11543 4.13912 4.15662 4.18722 4.21805 Alpha virt. eigenvalues -- 4.22017 4.22858 4.23510 4.26053 4.27211 Alpha virt. eigenvalues -- 4.28534 4.30496 4.31861 4.33748 4.35128 Alpha virt. eigenvalues -- 4.36263 4.38852 4.39471 4.41322 4.43868 Alpha virt. eigenvalues -- 4.47867 4.49892 4.52363 4.53589 4.55035 Alpha virt. eigenvalues -- 4.59447 4.65678 4.67590 4.70329 4.71773 Alpha virt. eigenvalues -- 4.73762 4.75210 4.80117 4.80433 4.87439 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.292378 2 C 0.321855 3 C 0.086281 4 C 0.079791 5 C -0.202779 6 H 0.175525 7 H 0.148196 8 H 0.161551 9 H 0.187689 10 O -0.531556 11 O -0.520489 12 O -0.617093 13 H 0.400061 14 O -0.620224 15 H 0.393105 16 C 0.533464 17 O -0.412331 18 O -0.438748 19 C -0.248841 20 H 0.194846 21 H 0.170135 22 H 0.154286 23 C 0.023843 24 C 0.308130 25 C 0.086854 26 C 0.094308 27 C 0.081688 28 H 0.215440 29 H 0.170732 30 H 0.134773 31 H 0.180695 32 H 0.189228 33 O -0.489916 34 O -0.540098 35 O -0.616091 36 H 0.393221 37 O -0.619113 38 H 0.397068 39 C 0.620794 40 O -0.435097 41 O -0.505498 42 C -0.210835 43 H 0.170211 44 H 0.171631 45 H 0.168639 46 C 0.006454 47 C 0.338991 48 C 0.056877 49 C 0.096049 50 C 0.121594 51 H 0.204574 52 H 0.161003 53 H 0.171874 54 H 0.181715 55 H 0.159668 56 O -0.510369 57 O -0.516047 58 O -0.646541 59 H 0.436344 60 O -0.613674 61 H 0.405339 62 C 0.640004 63 O -0.454391 64 O -0.480323 65 C -0.221469 66 H 0.171323 67 H 0.190327 68 H 0.173868 69 C 0.013582 70 C 0.318531 71 C 0.070511 72 C 0.144652 73 C 0.064979 74 H 0.192983 75 H 0.145414 76 H 0.157776 77 H 0.163831 78 H 0.154432 79 O -0.522802 80 O -0.621184 81 H 0.404311 82 O -0.628575 83 H 0.401455 84 O -0.657328 85 H 0.437020 86 C 0.610192 87 O -0.562830 88 O -0.488278 89 H 0.430424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.292378 2 C 0.509544 3 C 0.261806 4 C 0.227987 5 C -0.041228 10 O -0.531556 11 O -0.520489 12 O -0.217031 14 O -0.227119 16 C 0.533464 17 O -0.412331 18 O -0.438748 19 C 0.270426 23 C 0.239283 24 C 0.497358 25 C 0.257586 26 C 0.229081 27 C 0.262384 33 O -0.489916 34 O -0.540098 35 O -0.222870 37 O -0.222045 39 C 0.620794 40 O -0.435097 41 O -0.505498 42 C 0.299646 46 C 0.211028 47 C 0.498658 48 C 0.217880 49 C 0.267923 50 C 0.303310 56 O -0.510369 57 O -0.516047 58 O -0.210196 60 O -0.208335 62 C 0.640004 63 O -0.454391 64 O -0.480323 65 C 0.314049 69 C 0.206565 70 C 0.472963 71 C 0.215926 72 C 0.302427 73 C 0.228810 79 O -0.522802 80 O -0.216873 82 O -0.227119 84 O -0.220308 86 C 0.610192 87 O -0.132406 88 O -0.488278 Electronic spatial extent (au): = 46168.9804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7042 Y= -0.7174 Z= -4.1997 Tot= 7.1198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -274.1417 YY= -299.0019 ZZ= -306.5667 XY= 25.4275 XZ= 36.4515 YZ= -0.9285 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.0951 YY= -5.7651 ZZ= -13.3300 XY= 25.4275 XZ= 36.4515 YZ= -0.9285 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 342.7593 YYY= 57.0938 ZZZ= -52.7900 XYY= -24.7639 XXY= 25.2588 XXZ= -343.3288 XZZ= 116.7186 YZZ= -43.8797 YYZ= -50.9287 XYZ= -90.9005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44730.1313 YYYY= -6145.7117 ZZZZ= -3420.6670 XXXY= 11.5266 XXXZ= 2966.7937 YYYX= 343.3174 YYYZ= 54.2779 ZZZX= 232.2942 ZZZY= 92.9698 XXYY= -9088.0032 XXZZ= -9416.0966 YYZZ= -1576.7216 XXYZ= -96.7231 YYXZ= -283.4054 ZZXY= -172.7498 N-N= 7.815111820624D+03 E-N=-2.232253398215D+04 KE= 2.831768665010D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Mar 29 17:24:07 2014, MaxMem= 1048576000 cpu: 4.0 (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 Sat Mar 29 17:24:07 2014, MaxMem= 1048576000 cpu: 4.9 (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 Sat Mar 29 17:24:07 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 Sat Mar 29 17:25:11 2014, MaxMem= 1048576000 cpu: 509.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.24422054D+00-2.82247737D-01-1.65230788D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000930784 0.005341852 -0.003543054 2 6 0.016451189 0.003570804 -0.000386995 3 6 0.002158716 0.001363148 -0.011590923 4 6 -0.003824164 0.014366616 -0.012038442 5 6 -0.006000250 -0.002668219 0.007994404 6 1 -0.009766599 -0.004876929 0.017743075 7 1 0.012360280 -0.010885487 0.003890640 8 1 0.009166082 0.000647173 0.004501740 9 1 -0.003892966 0.017332364 0.008474911 10 8 -0.022247172 -0.004950573 -0.006472658 11 8 -0.000790292 -0.010964533 -0.012003825 12 8 0.003311847 0.003737287 0.002980953 13 1 -0.001202276 0.001253581 0.004376708 14 8 0.001841408 -0.004465759 -0.005179448 15 1 -0.004310897 -0.004073710 -0.002320065 16 6 -0.030884034 -0.012162562 0.052521886 17 8 0.004893216 0.014727815 -0.015066954 18 8 0.015202655 0.004997698 -0.030169962 19 6 0.012246479 -0.012662995 -0.001814655 20 1 -0.013346083 -0.014073678 0.002859133 21 1 -0.001741081 0.012155314 -0.013815602 22 1 0.009688330 0.000761556 0.009853961 23 6 0.011676133 -0.004458477 0.006863709 24 6 0.003903468 -0.002381539 -0.015800953 25 6 -0.004119246 0.006566616 -0.010557956 26 6 -0.001844930 -0.006046864 0.007802457 27 6 0.004130598 -0.009862761 0.012939810 28 1 -0.014916270 0.006146967 -0.010161581 29 1 0.011555491 -0.013627864 0.010828096 30 1 -0.010437261 0.007032988 -0.013246147 31 1 0.010073223 0.012733299 -0.010273262 32 1 -0.006295555 -0.010659696 0.019470221 33 8 -0.012184529 0.005743740 -0.005440843 34 8 0.009218180 0.017919038 -0.002921986 35 8 0.001101881 0.007507372 -0.000239609 36 1 0.002946006 -0.002267329 0.000975835 37 8 0.001323665 0.001256599 0.006841316 38 1 -0.002007890 -0.000270185 -0.003166755 39 6 -0.018476754 -0.040554648 -0.020975124 40 8 0.004181179 0.017227101 0.015370039 41 8 0.018717177 0.020962229 0.005149666 42 6 -0.000375209 -0.006427287 -0.006186775 43 1 -0.001099964 0.010451598 -0.010657639 44 1 0.013251980 -0.005867330 0.003651743 45 1 -0.013423457 -0.001346186 0.011865438 46 6 0.009400775 -0.009244010 -0.006462000 47 6 0.009137674 0.015086595 -0.001154259 48 6 -0.000462769 -0.018428707 0.004198938 49 6 -0.004575755 -0.025949756 -0.005807823 50 6 -0.004029108 0.006082437 -0.019611811 51 1 -0.011544651 0.008679642 0.011093567 52 1 -0.002204782 0.013875812 -0.010820541 53 1 0.011029536 0.013908668 0.011933393 54 1 0.003372779 0.003328505 0.018455037 55 1 0.004995785 -0.000552097 -0.018911198 56 8 -0.021020164 0.000628624 0.004833127 57 8 0.003043288 -0.010678712 0.019870174 58 8 -0.003271312 -0.001049131 -0.003595474 59 1 0.002214222 -0.001109063 0.000731412 60 8 -0.000667436 -0.006889478 0.007745390 61 1 -0.002500608 0.003799152 0.000415349 62 6 -0.008541461 0.044385941 -0.022683307 63 8 -0.003926861 -0.020123160 0.005406200 64 8 0.013095340 -0.025471540 0.016906386 65 6 0.002771822 0.011762829 -0.000701391 66 1 -0.003199750 0.000797181 0.014692708 67 1 0.014088329 -0.004139658 -0.004700724 68 1 -0.013438401 -0.003076767 -0.011412169 69 6 0.017241437 -0.004375144 0.016063978 70 6 0.013302737 -0.007483819 -0.019746605 71 6 -0.005870952 0.003504241 -0.002996264 72 6 0.002725442 0.001824340 0.012872326 73 6 0.003629975 -0.006286289 0.013306237 74 1 -0.013545442 0.000870072 -0.013410878 75 1 0.013974718 -0.007272077 0.008850152 76 1 -0.011713763 -0.004580514 -0.015662285 77 1 0.004137508 0.004530690 -0.016844970 78 1 0.011909417 0.008252181 0.009423571 79 8 -0.006742431 -0.002161317 0.007377410 80 8 -0.011443412 0.002736180 -0.016939885 81 1 -0.003175569 0.002024387 0.005141066 82 8 -0.000581174 0.003785979 0.004289929 83 1 0.002004611 0.001907812 -0.003097512 84 8 0.000448517 0.004711549 0.004700720 85 1 -0.004354953 -0.001950904 -0.001508710 86 6 -0.025929129 -0.054196796 -0.006597001 87 8 0.004365016 0.015016969 0.006238333 88 8 0.015356556 0.029145749 0.003936964 89 1 0.003351308 0.006125255 0.001257909 ------------------------------------------------------------------- Cartesian Forces: Max 0.054196796 RMS 0.011860644 Leave Link 716 at Sat Mar 29 17:25:11 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 0.035769998 RMS 0.007065105 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 = .70651D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00309 0.00325 0.00457 0.00472 0.00502 Eigenvalues --- 0.00521 0.00526 0.00597 0.00668 0.00681 Eigenvalues --- 0.00888 0.00938 0.01012 0.01024 0.01032 Eigenvalues --- 0.01258 0.01268 0.01276 0.01276 0.01280 Eigenvalues --- 0.01288 0.01307 0.01336 0.01348 0.01396 Eigenvalues --- 0.01410 0.01423 0.01445 0.01460 0.01517 Eigenvalues --- 0.01522 0.01575 0.01581 0.01604 0.01608 Eigenvalues --- 0.01614 0.01622 0.01735 0.01868 0.02143 Eigenvalues --- 0.02166 0.02238 0.02258 0.02332 0.02774 Eigenvalues --- 0.02990 0.03041 0.03249 0.03453 0.03527 Eigenvalues --- 0.04141 0.04281 0.04397 0.04424 0.04454 Eigenvalues --- 0.04542 0.04612 0.04661 0.04718 0.04754 Eigenvalues --- 0.04808 0.04849 0.04864 0.04904 0.04954 Eigenvalues --- 0.04991 0.05127 0.05316 0.05337 0.05442 Eigenvalues --- 0.05545 0.05669 0.05857 0.05949 0.06220 Eigenvalues --- 0.06340 0.06365 0.06384 0.06572 0.06685 Eigenvalues --- 0.06739 0.06759 0.06774 0.06941 0.07001 Eigenvalues --- 0.07064 0.07086 0.07154 0.07184 0.07476 Eigenvalues --- 0.07792 0.08177 0.08426 0.08629 0.09555 Eigenvalues --- 0.09592 0.09674 0.09998 0.10187 0.10199 Eigenvalues --- 0.10320 0.10335 0.10902 0.10911 0.10914 Eigenvalues --- 0.11064 0.11068 0.11075 0.12188 0.12475 Eigenvalues --- 0.12962 0.14908 0.15084 0.15262 0.15830 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 --- 0.16088 0.16739 0.16889 0.17060 0.17195 Eigenvalues --- 0.17730 0.17772 0.18776 0.18968 0.19056 Eigenvalues --- 0.19332 0.19594 0.19596 0.19778 0.19993 Eigenvalues --- 0.20185 0.20358 0.20969 0.23347 0.24972 Eigenvalues --- 0.24975 0.24978 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.26045 Eigenvalues --- 0.26175 0.26568 0.26659 0.27088 0.27358 Eigenvalues --- 0.27525 0.27539 0.27710 0.27882 0.27924 Eigenvalues --- 0.28365 0.28481 0.28591 0.29970 0.30384 Eigenvalues --- 0.30548 0.30551 0.30599 0.30677 0.30720 Eigenvalues --- 0.30739 0.30753 0.30859 0.30861 0.30899 Eigenvalues --- 0.30936 0.31095 0.31140 0.31145 0.31156 Eigenvalues --- 0.31190 0.31269 0.31615 0.31649 0.31712 Eigenvalues --- 0.31738 0.31770 0.31779 0.31903 0.31924 Eigenvalues --- 0.31941 0.31941 0.31951 0.32275 0.33716 Eigenvalues --- 0.33784 0.38065 0.38263 0.38419 0.39815 Eigenvalues --- 0.40699 0.40784 0.40785 0.40823 0.41122 Eigenvalues --- 0.41225 0.41438 0.41568 0.42107 0.42121 Eigenvalues --- 0.42261 0.42662 0.42831 0.43501 0.43559 Eigenvalues --- 0.44186 0.44535 0.44585 0.44656 0.44754 Eigenvalues --- 0.46169 0.46891 0.51769 0.52116 0.52789 Eigenvalues --- 0.53174 0.53216 0.53241 0.53354 0.53523 Eigenvalues --- 0.53769 0.53905 0.53915 0.53996 0.54142 Eigenvalues --- 0.54309 0.54425 0.88794 0.89917 0.90585 Eigenvalues --- 0.91615 RFO step: Lambda=-7.56262671D-02 EMin= 3.09438384D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.13737629 RMS(Int)= 0.00180472 Iteration 2 RMS(Cart)= 0.00550654 RMS(Int)= 0.00008620 Iteration 3 RMS(Cart)= 0.00000806 RMS(Int)= 0.00008612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008612 ITry= 1 IFail=0 DXMaxC= 8.80D-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 2.53866 -0.00855 0.00000 -0.00939 -0.00944 2.52922 R2 2.61029 -0.00316 0.00000 -0.00353 -0.00356 2.60673 R3 2.80997 0.00747 0.00000 0.01239 0.01239 2.82236 R4 2.90938 -0.00395 0.00000 -0.00776 -0.00770 2.90168 R5 2.12352 -0.01953 0.00000 -0.03457 -0.03457 2.08895 R6 2.72390 0.00782 0.00000 0.01256 0.01258 2.73648 R7 2.65761 0.00130 0.00000 0.00171 0.00171 2.65932 R8 2.91898 -0.00008 0.00000 -0.00044 -0.00042 2.91856 R9 2.12834 -0.02033 0.00000 -0.03622 -0.03622 2.09212 R10 2.66232 0.00724 0.00000 0.00959 0.00959 2.67192 R11 2.82160 0.00737 0.00000 0.01158 0.01155 2.83315 R12 2.13579 -0.01652 0.00000 -0.02972 -0.02972 2.10607 R13 2.68592 0.01129 0.00000 0.01554 0.01554 2.70146 R14 2.07813 -0.00885 0.00000 -0.01470 -0.01470 2.06343 R15 2.70500 0.00495 0.00000 0.00702 0.00702 2.71203 R16 1.82809 0.00448 0.00000 0.00500 0.00500 1.83310 R17 1.82346 0.00556 0.00000 0.00615 0.00615 1.82961 R18 2.58121 -0.00212 0.00000 -0.00245 -0.00245 2.57876 R19 2.32198 -0.02701 0.00000 -0.01868 -0.01868 2.30330 R20 2.69645 0.01287 0.00000 0.01801 0.01801 2.71446 R21 2.11327 -0.01898 0.00000 -0.03312 -0.03312 2.08014 R22 2.11490 -0.01755 0.00000 -0.03070 -0.03070 2.08420 R23 2.11022 -0.01327 0.00000 -0.02306 -0.02306 2.08715 R24 2.90185 0.00253 0.00000 0.00537 0.00537 2.90722 R25 2.14722 -0.01878 0.00000 -0.03432 -0.03432 2.11291 R26 2.69817 0.00110 0.00000 0.00102 0.00102 2.69919 R27 2.84853 0.00389 0.00000 0.00682 0.00682 2.85535 R28 2.91707 -0.00202 0.00000 -0.00449 -0.00449 2.91258 R29 2.13250 -0.02290 0.00000 -0.04103 -0.04103 2.09147 R30 2.66818 0.00638 0.00000 0.00808 0.00808 2.67626 R31 2.68787 0.00732 0.00000 0.01011 0.01011 2.69797 R32 2.90815 0.00139 0.00000 0.00334 0.00335 2.91150 R33 2.13214 -0.02060 0.00000 -0.03689 -0.03689 2.09526 R34 2.65820 0.00625 0.00000 0.00823 0.00823 2.66642 R35 2.92054 -0.00192 0.00000 -0.00316 -0.00317 2.91737 R36 2.12905 -0.01808 0.00000 -0.03224 -0.03224 2.09681 R37 2.65677 0.00313 0.00000 0.00410 0.00410 2.66087 R38 2.12202 -0.01908 0.00000 -0.03370 -0.03370 2.08832 R39 2.69477 0.00264 0.00000 0.00368 0.00368 2.69845 R40 1.82736 0.00353 0.00000 0.00393 0.00393 1.83128 R41 1.82942 0.00310 0.00000 0.00346 0.00346 1.83289 R42 2.56752 -0.01429 0.00000 -0.01613 -0.01613 2.55140 R43 2.33494 -0.02452 0.00000 -0.01745 -0.01745 2.31749 R44 2.70502 0.00377 0.00000 0.00534 0.00534 2.71036 R45 2.10952 -0.01466 0.00000 -0.02545 -0.02545 2.08408 R46 2.10934 -0.01469 0.00000 -0.02550 -0.02550 2.08384 R47 2.11250 -0.01746 0.00000 -0.03043 -0.03043 2.08207 R48 2.90518 -0.00195 0.00000 -0.00270 -0.00276 2.90243 R49 2.13904 -0.01820 0.00000 -0.03290 -0.03290 2.10614 R50 2.70223 0.00115 0.00000 0.00103 0.00095 2.70317 R51 2.84674 0.00459 0.00000 0.00802 0.00802 2.85476 R52 2.92187 0.00781 0.00000 0.01392 0.01406 2.93593 R53 2.12437 -0.01904 0.00000 -0.03373 -0.03373 2.09063 R54 2.67588 0.01302 0.00000 0.01627 0.01638 2.69226 R55 2.68088 0.00504 0.00000 0.00689 0.00689 2.68777 R56 2.91567 -0.00113 0.00000 -0.00158 -0.00161 2.91406 R57 2.12979 -0.01757 0.00000 -0.03137 -0.03137 2.09843 R58 2.67056 0.00257 0.00000 0.00345 0.00345 2.67401 R59 2.92572 0.01592 0.00000 0.03300 0.03292 2.95864 R60 2.13187 -0.02113 0.00000 -0.03783 -0.03783 2.09404 R61 2.66986 0.00868 0.00000 0.01165 0.01165 2.68150 R62 2.12417 -0.01894 0.00000 -0.03355 -0.03355 2.09061 R63 2.70057 0.00371 0.00000 0.00522 0.00522 2.70579 R64 1.83325 0.00258 0.00000 0.00290 0.00290 1.83615 R65 1.82818 0.00285 0.00000 0.00318 0.00318 1.83137 R66 2.57788 -0.00962 0.00000 -0.01106 -0.01106 2.56683 R67 2.32665 -0.02990 0.00000 -0.02090 -0.02090 2.30575 R68 2.70614 0.00566 0.00000 0.00804 0.00804 2.71418 R69 2.10952 -0.01475 0.00000 -0.02561 -0.02561 2.08391 R70 2.10982 -0.01531 0.00000 -0.02659 -0.02659 2.08324 R71 2.11267 -0.01746 0.00000 -0.03045 -0.03045 2.08222 R72 2.90850 0.00268 0.00000 0.00532 0.00527 2.91377 R73 2.13485 -0.01870 0.00000 -0.03361 -0.03361 2.10124 R74 2.68081 0.00807 0.00000 0.01206 0.01206 2.69287 R75 2.86883 0.00236 0.00000 0.00424 0.00424 2.87308 R76 2.91783 0.00669 0.00000 0.01355 0.01360 2.93143 R77 2.12532 -0.01727 0.00000 -0.03063 -0.03063 2.09469 R78 2.70790 0.00969 0.00000 0.01395 0.01399 2.72189 R79 2.63941 -0.00253 0.00000 -0.00323 -0.00323 2.63617 R80 2.90431 0.00352 0.00000 0.00606 0.00606 2.91036 R81 2.12982 -0.01800 0.00000 -0.03212 -0.03212 2.09769 R82 2.67879 0.00525 0.00000 0.00714 0.00714 2.68593 R83 2.91210 -0.00053 0.00000 -0.00289 -0.00293 2.90917 R84 2.13333 -0.01932 0.00000 -0.03465 -0.03465 2.09869 R85 2.65562 0.00565 0.00000 0.00741 0.00741 2.66303 R86 2.12447 -0.01790 0.00000 -0.03172 -0.03172 2.09274 R87 1.83429 0.00143 0.00000 0.00161 0.00161 1.83590 R88 1.82603 0.00371 0.00000 0.00413 0.00413 1.83015 R89 1.83492 0.00412 0.00000 0.00466 0.00466 1.83957 R90 2.56468 -0.00997 0.00000 -0.01120 -0.01120 2.55349 R91 2.32971 -0.02699 0.00000 -0.01899 -0.01899 2.31072 R92 1.83852 0.00590 0.00000 0.00671 0.00671 1.84522 A1 2.16068 -0.00289 0.00000 -0.00604 -0.00610 2.15458 A2 2.16421 -0.00489 0.00000 -0.01040 -0.01037 2.15383 A3 1.95704 0.00771 0.00000 0.01611 0.01613 1.97317 A4 1.95937 0.00075 0.00000 -0.00904 -0.00936 1.95001 A5 1.95199 -0.00763 0.00000 -0.01776 -0.01787 1.93412 A6 1.87664 -0.00457 0.00000 -0.00675 -0.00674 1.86990 A7 1.90609 -0.00186 0.00000 -0.00762 -0.00792 1.89817 A8 1.98347 -0.00298 0.00000 -0.01228 -0.01248 1.97099 A9 1.77918 0.01735 0.00000 0.05856 0.05859 1.83778 A10 1.90814 0.00374 0.00000 0.01016 0.01017 1.91831 A11 1.91295 -0.00224 0.00000 -0.00993 -0.00995 1.90300 A12 1.96026 -0.00346 0.00000 -0.00880 -0.00892 1.95134 A13 1.92120 -0.00450 0.00000 -0.01918 -0.01921 1.90199 A14 1.92371 0.00305 0.00000 0.01377 0.01381 1.93752 A15 1.83656 0.00315 0.00000 0.01309 0.01315 1.84971 A16 1.96870 -0.00170 0.00000 -0.00569 -0.00571 1.96300 A17 1.88448 -0.00215 0.00000 -0.01255 -0.01255 1.87193 A18 1.85044 0.00183 0.00000 0.00821 0.00819 1.85862 A19 1.89899 0.00019 0.00000 0.00111 0.00101 1.90000 A20 1.94870 0.00083 0.00000 0.00235 0.00237 1.95107 A21 1.91077 0.00098 0.00000 0.00647 0.00650 1.91728 A22 2.13802 0.00087 0.00000 0.00033 0.00027 2.13829 A23 2.10955 -0.00575 0.00000 -0.01561 -0.01558 2.09397 A24 2.03559 0.00487 0.00000 0.01527 0.01530 2.05089 A25 1.98372 0.00827 0.00000 0.01971 0.01980 2.00352 A26 2.03057 0.02164 0.00000 0.04558 0.04558 2.07614 A27 1.87440 0.00243 0.00000 0.00709 0.00709 1.88149 A28 1.86714 0.00552 0.00000 0.01607 0.01607 1.88322 A29 2.10232 -0.00579 0.00000 -0.01220 -0.01220 2.09012 A30 2.19346 -0.02135 0.00000 -0.04498 -0.04498 2.14848 A31 1.98724 0.02712 0.00000 0.05712 0.05711 2.04435 A32 2.05921 0.02178 0.00000 0.04588 0.04588 2.10508 A33 1.93959 0.00546 0.00000 0.01624 0.01610 1.95569 A34 1.80621 0.00677 0.00000 0.01936 0.01922 1.82544 A35 1.91981 0.00367 0.00000 0.01072 0.01060 1.93041 A36 1.93466 -0.00552 0.00000 -0.01606 -0.01622 1.91844 A37 1.92625 -0.00402 0.00000 -0.01108 -0.01120 1.91505 A38 1.93441 -0.00567 0.00000 -0.01726 -0.01737 1.91704 A39 1.88860 -0.00200 0.00000 -0.00873 -0.00867 1.87992 A40 1.95233 -0.00166 0.00000 -0.00314 -0.00322 1.94910 A41 1.97462 0.00517 0.00000 0.01530 0.01528 1.98991 A42 1.89498 0.00144 0.00000 0.00420 0.00418 1.89916 A43 1.86357 -0.00304 0.00000 -0.01204 -0.01199 1.85158 A44 1.88633 -0.00007 0.00000 0.00370 0.00366 1.88999 A45 1.95955 -0.00038 0.00000 -0.00966 -0.00987 1.94968 A46 1.99516 -0.00304 0.00000 -0.00699 -0.00701 1.98816 A47 1.85993 -0.00592 0.00000 -0.01190 -0.01208 1.84785 A48 1.83229 -0.00002 0.00000 0.00108 0.00106 1.83335 A49 1.95363 -0.00274 0.00000 -0.01558 -0.01589 1.93774 A50 1.86310 0.01283 0.00000 0.04547 0.04553 1.90862 A51 1.92863 0.00254 0.00000 0.00548 0.00546 1.93409 A52 1.89009 0.00029 0.00000 -0.00227 -0.00228 1.88781 A53 1.92887 -0.00353 0.00000 -0.00511 -0.00517 1.92370 A54 1.91961 -0.00414 0.00000 -0.01434 -0.01432 1.90529 A55 1.95821 0.00342 0.00000 0.01144 0.01145 1.96966 A56 1.83518 0.00116 0.00000 0.00398 0.00402 1.83920 A57 1.89797 -0.00061 0.00000 0.00135 0.00133 1.89930 A58 1.92726 -0.00175 0.00000 -0.00940 -0.00940 1.91787 A59 1.95305 0.00203 0.00000 0.00663 0.00663 1.95968 A60 1.91127 0.00046 0.00000 -0.00265 -0.00267 1.90859 A61 1.93978 -0.00046 0.00000 0.00101 0.00099 1.94077 A62 1.83389 0.00032 0.00000 0.00270 0.00272 1.83661 A63 1.97260 0.00078 0.00000 0.00427 0.00428 1.97689 A64 1.82501 -0.00236 0.00000 -0.00613 -0.00616 1.81885 A65 1.93573 0.00022 0.00000 -0.00091 -0.00098 1.93475 A66 1.87172 0.00258 0.00000 0.00590 0.00591 1.87764 A67 1.91817 0.00058 0.00000 0.00535 0.00536 1.92353 A68 1.93796 -0.00193 0.00000 -0.00922 -0.00924 1.92872 A69 1.99390 0.00103 0.00000 0.00152 0.00153 1.99544 A70 2.01495 0.00540 0.00000 0.01137 0.01137 2.02631 A71 1.87585 -0.00093 0.00000 -0.00272 -0.00272 1.87313 A72 1.87383 -0.00338 0.00000 -0.00984 -0.00984 1.86399 A73 1.99408 -0.00926 0.00000 -0.01955 -0.01955 1.97453 A74 2.21035 -0.01252 0.00000 -0.02645 -0.02645 2.18390 A75 2.07710 0.02173 0.00000 0.04575 0.04574 2.12284 A76 2.03598 -0.00505 0.00000 -0.01064 -0.01064 2.02534 A77 1.91764 0.00299 0.00000 0.00855 0.00849 1.92613 A78 1.91807 0.00249 0.00000 0.00706 0.00700 1.92507 A79 1.80435 0.00582 0.00000 0.01723 0.01715 1.82150 A80 1.92363 -0.00365 0.00000 -0.01121 -0.01125 1.91238 A81 1.94915 -0.00342 0.00000 -0.00958 -0.00967 1.93948 A82 1.94771 -0.00342 0.00000 -0.00969 -0.00978 1.93793 A83 1.89384 0.00316 0.00000 0.00723 0.00726 1.90111 A84 1.90268 0.00066 0.00000 -0.00224 -0.00231 1.90037 A85 1.98919 -0.00505 0.00000 -0.00740 -0.00742 1.98177 A86 1.91684 -0.00297 0.00000 -0.00772 -0.00773 1.90911 A87 1.88004 -0.00083 0.00000 -0.00534 -0.00534 1.87470 A88 1.88063 0.00491 0.00000 0.01510 0.01522 1.89585 A89 1.96831 -0.00044 0.00000 -0.01198 -0.01236 1.95596 A90 1.98584 -0.00583 0.00000 -0.01339 -0.01373 1.97212 A91 1.87994 -0.00040 0.00000 0.00604 0.00556 1.88550 A92 1.83826 -0.00002 0.00000 -0.00267 -0.00260 1.83566 A93 1.98482 -0.00842 0.00000 -0.03754 -0.03764 1.94718 A94 1.80206 0.01603 0.00000 0.06418 0.06418 1.86624 A95 1.95720 0.00101 0.00000 0.00000 0.00006 1.95726 A96 1.88038 0.00004 0.00000 -0.00080 -0.00091 1.87947 A97 1.94090 0.00154 0.00000 0.01049 0.01045 1.95135 A98 1.89877 -0.00407 0.00000 -0.01563 -0.01566 1.88312 A99 1.86138 0.00104 0.00000 0.00412 0.00403 1.86541 A100 1.92525 0.00030 0.00000 0.00127 0.00129 1.92654 A101 1.98118 0.00158 0.00000 -0.00016 -0.00026 1.98092 A102 1.88827 -0.00325 0.00000 -0.01591 -0.01585 1.87242 A103 1.90652 -0.00123 0.00000 0.00075 0.00070 1.90722 A104 1.90480 0.00062 0.00000 0.00284 0.00278 1.90758 A105 1.94883 0.00160 0.00000 0.01041 0.01044 1.95927 A106 1.82694 0.00043 0.00000 0.00131 0.00125 1.82819 A107 1.92167 -0.00556 0.00000 -0.01614 -0.01600 1.90566 A108 1.85603 0.00972 0.00000 0.03224 0.03221 1.88825 A109 1.93861 -0.00319 0.00000 -0.01319 -0.01329 1.92532 A110 1.91559 -0.00355 0.00000 -0.00982 -0.00984 1.90575 A111 1.90809 0.00360 0.00000 0.00899 0.00890 1.91700 A112 1.92338 -0.00106 0.00000 -0.00201 -0.00190 1.92148 A113 1.95935 0.00164 0.00000 0.00030 0.00035 1.95970 A114 2.02609 0.00912 0.00000 0.01922 0.01922 2.04531 A115 1.86466 -0.00024 0.00000 -0.00070 -0.00070 1.86395 A116 1.88026 0.00133 0.00000 0.00386 0.00386 1.88413 A117 1.97477 -0.00633 0.00000 -0.01330 -0.01330 1.96147 A118 2.22742 -0.01379 0.00000 -0.02905 -0.02905 2.19837 A119 2.07927 0.02011 0.00000 0.04241 0.04241 2.12168 A120 2.03393 -0.00470 0.00000 -0.00990 -0.00990 2.02404 A121 1.91384 0.00325 0.00000 0.00932 0.00926 1.92310 A122 1.91882 0.00108 0.00000 0.00289 0.00285 1.92168 A123 1.80524 0.00554 0.00000 0.01651 0.01644 1.82167 A124 1.92332 -0.00325 0.00000 -0.01016 -0.01019 1.91313 A125 1.95116 -0.00318 0.00000 -0.00872 -0.00882 1.94235 A126 1.94811 -0.00273 0.00000 -0.00767 -0.00772 1.94039 A127 1.91107 -0.00166 0.00000 -0.00496 -0.00494 1.90612 A128 1.97872 -0.00206 0.00000 -0.00211 -0.00213 1.97658 A129 1.94174 0.00358 0.00000 0.00608 0.00607 1.94782 A130 1.82450 0.00239 0.00000 0.00795 0.00795 1.83245 A131 1.89364 -0.00203 0.00000 -0.00763 -0.00763 1.88601 A132 1.90905 -0.00039 0.00000 0.00029 0.00030 1.90935 A133 1.95617 0.00276 0.00000 -0.00065 -0.00088 1.95529 A134 1.95661 -0.00969 0.00000 -0.01971 -0.01976 1.93685 A135 1.96068 -0.00386 0.00000 -0.00683 -0.00685 1.95383 A136 1.93149 -0.00011 0.00000 -0.00505 -0.00516 1.92634 A137 1.87930 -0.00444 0.00000 -0.01780 -0.01789 1.86142 A138 1.77005 0.01651 0.00000 0.05439 0.05446 1.82451 A139 1.93822 0.00489 0.00000 0.01339 0.01344 1.95166 A140 1.90273 -0.00171 0.00000 -0.00618 -0.00614 1.89659 A141 1.90716 0.00023 0.00000 0.00509 0.00502 1.91218 A142 1.91462 -0.00314 0.00000 -0.01172 -0.01172 1.90290 A143 1.86942 -0.00110 0.00000 -0.00108 -0.00120 1.86822 A144 1.93176 0.00091 0.00000 0.00080 0.00080 1.93256 A145 1.91930 0.00273 0.00000 0.00431 0.00426 1.92356 A146 1.91249 -0.00452 0.00000 -0.01822 -0.01822 1.89427 A147 1.96404 0.00229 0.00000 0.00980 0.00983 1.97387 A148 1.90027 0.00044 0.00000 -0.00011 -0.00011 1.90016 A149 1.93765 -0.00301 0.00000 -0.00374 -0.00379 1.93386 A150 1.82715 0.00186 0.00000 0.00732 0.00736 1.83451 A151 1.85804 0.00549 0.00000 0.01811 0.01813 1.87618 A152 1.94220 -0.00292 0.00000 -0.00810 -0.00814 1.93406 A153 1.93153 -0.00162 0.00000 -0.00776 -0.00781 1.92372 A154 1.90914 -0.00066 0.00000 0.00004 0.00001 1.90915 A155 1.91073 -0.00109 0.00000 -0.00211 -0.00207 1.90866 A156 1.91133 0.00088 0.00000 0.00030 0.00028 1.91161 A157 2.00654 0.00646 0.00000 0.01480 0.01488 2.02142 A158 1.88115 -0.01006 0.00000 -0.02929 -0.02929 1.85186 A159 1.86203 0.00265 0.00000 0.00773 0.00773 1.86975 A160 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D231 1.08279 -0.00044 0.00000 -0.00689 -0.00691 1.07589 D232 -3.10636 -0.00163 0.00000 -0.00926 -0.00927 -3.11563 D233 -3.06085 -0.00141 0.00000 -0.00454 -0.00452 -3.06537 D234 -1.01277 0.00318 0.00000 0.01288 0.01287 -0.99990 D235 1.08125 0.00198 0.00000 0.01051 0.01051 1.09177 D236 1.21979 -0.00224 0.00000 -0.01123 -0.01123 1.20857 D237 -3.01532 0.00235 0.00000 0.00619 0.00616 -3.00915 D238 -0.92129 0.00116 0.00000 0.00382 0.00381 -0.91748 D239 0.86065 0.00367 0.00000 0.01969 0.01966 0.88032 D240 -1.29907 0.00067 0.00000 0.00963 0.00963 -1.28944 D241 2.93641 0.00058 0.00000 0.00745 0.00747 2.94388 D242 0.00684 0.00035 0.00000 0.00290 0.00299 0.00983 D243 -3.13269 -0.00019 0.00000 -0.00175 -0.00185 -3.13454 Item Value Threshold Converged? Maximum Force 0.035770 0.000450 NO RMS Force 0.007065 0.000300 NO Maximum Displacement 0.880210 0.001800 NO RMS Displacement 0.137250 0.001200 NO Predicted change in Energy=-3.933208D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 17:25:12 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 -7.491938 -0.073931 0.714129 2 6 0 -5.489488 0.248191 -0.535458 3 6 0 -6.219896 1.252731 -1.438323 4 6 0 -7.701115 0.842786 -1.590665 5 6 0 -8.257758 0.230549 -0.340451 6 1 0 -5.742235 1.254272 -2.437081 7 1 0 -8.277327 1.767109 -1.826634 8 1 0 -9.332716 0.041841 -0.306707 9 1 0 -5.456519 -0.759909 -0.987801 10 8 0 -6.132720 0.157041 0.758715 11 8 0 -4.210496 0.775695 -0.278028 12 8 0 -6.107434 2.575243 -0.951005 13 1 0 -6.313717 2.560619 -0.003273 14 8 0 -7.760233 -0.061625 -2.696180 15 1 0 -8.680968 -0.341350 -2.802916 16 6 0 -8.033984 -0.623882 1.992551 17 8 0 -7.660810 -1.869648 2.406075 18 8 0 -8.827560 -0.020051 2.693428 19 6 0 -6.847629 -2.705665 1.567537 20 1 0 -5.882755 -2.234410 1.325418 21 1 0 -6.680869 -3.618580 2.163513 22 1 0 -7.382973 -2.959192 0.635338 23 6 0 -2.318690 -0.833281 -0.332687 24 6 0 -0.882449 1.034967 -0.732081 25 6 0 -1.698310 1.927529 0.223543 26 6 0 -2.455060 1.073145 1.258485 27 6 0 -3.289259 0.009878 0.512214 28 1 0 -1.573342 -1.292740 0.362662 29 1 0 -2.430382 2.501320 -0.379937 30 1 0 -1.732173 0.567538 1.931519 31 1 0 -3.828068 -0.633902 1.230864 32 1 0 -0.501927 1.605759 -1.600595 33 8 0 -1.623203 -0.034748 -1.291243 34 8 0 0.192823 0.509805 0.046598 35 8 0 -0.862716 2.896382 0.818569 36 1 0 -0.249990 2.427860 1.405220 37 8 0 -3.265232 1.853713 2.105246 38 1 0 -3.929632 2.280624 1.542157 39 6 0 -2.976158 -1.982589 -1.060632 40 8 0 -2.301004 -2.366693 -2.164948 41 8 0 -3.978701 -2.577724 -0.680256 42 6 0 -2.848229 -3.482195 -2.881405 43 1 0 -2.869123 -4.378109 -2.238621 44 1 0 -3.869781 -3.251268 -3.226509 45 1 0 -2.164653 -3.621232 -3.734237 46 6 0 2.514013 0.593555 -0.620237 47 6 0 3.618128 -0.725568 1.011405 48 6 0 2.889058 -1.909974 0.319023 49 6 0 1.410478 -1.588462 0.021773 50 6 0 1.200749 -0.201142 -0.672919 51 1 0 3.245014 0.130752 -1.322809 52 1 0 2.916972 -2.775794 1.013756 53 1 0 1.025512 -2.390641 -0.638710 54 1 0 0.891528 -0.345911 -1.725220 55 1 0 3.585220 -0.804870 2.114384 56 8 0 3.035008 0.539090 0.710855 57 8 0 4.955840 -0.689813 0.529528 58 8 0 3.492037 -2.248954 -0.915401 59 1 0 4.366998 -2.617474 -0.708674 60 8 0 0.655095 -1.710855 1.216742 61 1 0 0.801447 -0.912168 1.745771 62 6 0 2.359054 2.042454 -1.018757 63 8 0 3.274423 2.845280 -0.416624 64 8 0 1.563632 2.480177 -1.833909 65 6 0 3.170617 4.247510 -0.709684 66 1 0 3.362693 4.427691 -1.780532 67 1 0 2.165475 4.616156 -0.446853 68 1 0 3.943792 4.716507 -0.080122 69 6 0 7.230601 -1.243513 1.053041 70 6 0 7.426553 0.424350 -0.699940 71 6 0 6.755297 1.549944 0.130007 72 6 0 6.342421 1.060050 1.530520 73 6 0 5.989774 -0.437862 1.487482 74 1 0 7.861809 -1.452276 1.944319 75 1 0 5.851977 1.900315 -0.411719 76 1 0 7.198234 1.207847 2.222708 77 1 0 5.669100 -0.771706 2.493525 78 1 0 6.704148 -0.087938 -1.366554 79 8 0 8.079988 -0.529687 0.158821 80 8 0 8.445238 0.915537 -1.516673 81 1 0 9.119558 1.277466 -0.918223 82 8 0 7.675506 2.617007 0.316494 83 1 0 7.735088 3.092634 -0.525037 84 8 0 5.285666 1.807163 2.088177 85 1 0 4.566772 1.861845 1.434094 86 6 0 6.843270 -2.574072 0.427657 87 8 0 7.508855 -2.925363 -0.694600 88 8 0 5.985073 -3.327702 0.864388 89 1 0 8.159719 -2.230273 -0.910651 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1325229 0.0226380 0.0214449 Leave Link 202 at Sat Mar 29 17:25:12 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 7751.8982703654 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 Sat Mar 29 17:25:12 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= 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= 711 711 711 712 712 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 17:25:15 2014, MaxMem= 1048576000 cpu: 22.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 17:25:15 2014, MaxMem= 1048576000 cpu: 1.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= 0.006875 0.004391 -0.005087 Rot= 1.000000 0.000807 0.000195 0.000154 Ang= 0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.84925049006 Leave Link 401 at Sat Mar 29 17:25:21 2014, MaxMem= 1048576000 cpu: 48.8 (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= 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= -2856.89728933551 DIIS: error= 2.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.89728933551 IErMin= 1 ErrMin= 2.93D-03 ErrMax= 2.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-02 BMatP= 2.74D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.93D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.409 Goal= None Shift= 0.000 GapD= 1.409 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.41D-04 MaxDP=2.04D-02 OVMax= 2.50D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.40D-04 CP: 9.99D-01 E= -2856.94323634910 Delta-E= -0.045947013587 Rises=F Damp=F DIIS: error= 6.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94323634910 IErMin= 2 ErrMin= 6.24D-04 ErrMax= 6.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-04 BMatP= 2.74D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.24D-03 Coeff-Com: -0.139D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.138D-01 0.101D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=8.14D-05 MaxDP=5.10D-03 DE=-4.59D-02 OVMax= 9.01D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.92D-05 CP: 9.99D-01 1.05D+00 E= -2856.94251785057 Delta-E= 0.000718498528 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.94323634910 IErMin= 2 ErrMin= 6.24D-04 ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-03 BMatP= 9.41D-04 IDIUse=3 WtCom= 2.33D-01 WtEn= 7.67D-01 Coeff-Com: -0.391D-01 0.643D+00 0.396D+00 Coeff-En: 0.000D+00 0.639D+00 0.361D+00 Coeff: -0.909D-02 0.640D+00 0.369D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=5.14D-05 MaxDP=4.54D-03 DE= 7.18D-04 OVMax= 7.11D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.27D-05 CP: 9.99D-01 1.07D+00 4.21D-01 E= -2856.94415893143 Delta-E= -0.001641080858 Rises=F Damp=F DIIS: error= 2.92D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94415893143 IErMin= 4 ErrMin= 2.92D-04 ErrMax= 2.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-05 BMatP= 9.41D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03 Coeff-Com: -0.211D-01 0.270D+00 0.217D+00 0.534D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.210D-01 0.269D+00 0.217D+00 0.536D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=1.41D-03 DE=-1.64D-03 OVMax= 2.28D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 9.59D-06 CP: 9.99D-01 1.08D+00 4.56D-01 6.29D-01 E= -2856.94422651390 Delta-E= -0.000067582470 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94422651390 IErMin= 5 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 9.62D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.736D-02 0.760D-01 0.784D-01 0.332D+00 0.521D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.141D+00 0.859D+00 Coeff: -0.735D-02 0.759D-01 0.783D-01 0.332D+00 0.522D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=4.74D-06 MaxDP=4.97D-04 DE=-6.76D-05 OVMax= 7.38D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.94398277001 Delta-E= 0.000243743889 Rises=F Damp=F DIIS: error= 6.88D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94398277001 IErMin= 1 ErrMin= 6.88D-05 ErrMax= 6.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-06 BMatP= 7.85D-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=4.74D-06 MaxDP=4.97D-04 DE= 2.44D-04 OVMax= 3.96D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -2856.94398724531 Delta-E= -0.000004475298 Rises=F Damp=F DIIS: error= 5.48D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94398724531 IErMin= 2 ErrMin= 5.48D-05 ErrMax= 5.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-06 BMatP= 7.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D+00 0.650D+00 Coeff: 0.350D+00 0.650D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=3.47D-06 MaxDP=4.75D-04 DE=-4.48D-06 OVMax= 6.14D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.47D-06 CP: 1.00D+00 9.92D-01 E= -2856.94398737277 Delta-E= -0.000000127468 Rises=F Damp=F DIIS: error= 6.74D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.94398737277 IErMin= 2 ErrMin= 5.48D-05 ErrMax= 6.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-06 BMatP= 3.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-01 0.491D+00 0.495D+00 Coeff: 0.141D-01 0.491D+00 0.495D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=3.17D-04 DE=-1.27D-07 OVMax= 4.39D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.06D-07 CP: 1.00D+00 1.01D+00 5.04D-01 E= -2856.94398969757 Delta-E= -0.000002324801 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.94398969757 IErMin= 4 ErrMin= 1.65D-05 ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 3.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-02 0.300D+00 0.330D+00 0.375D+00 Coeff: -0.470D-02 0.300D+00 0.330D+00 0.375D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=4.58D-07 MaxDP=6.22D-05 DE=-2.32D-06 OVMax= 1.04D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 1.00D+00 1.01D+00 5.20D-01 4.07D-01 E= -2856.94398984760 Delta-E= -0.000000150028 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.94398984760 IErMin= 5 ErrMin= 1.68D-06 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-09 BMatP= 1.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-02 0.147D+00 0.163D+00 0.210D+00 0.483D+00 Coeff: -0.314D-02 0.147D+00 0.163D+00 0.210D+00 0.483D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=7.63D-08 MaxDP=4.69D-06 DE=-1.50D-07 OVMax= 9.25D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.61D-08 CP: 1.00D+00 1.01D+00 5.21D-01 4.29D-01 7.22D-01 E= -2856.94398985068 Delta-E= -0.000000003076 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.94398985068 IErMin= 6 ErrMin= 2.15D-07 ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 3.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.924D-03 0.353D-01 0.397D-01 0.561D-01 0.203D+00 0.666D+00 Coeff: -0.924D-03 0.353D-01 0.397D-01 0.561D-01 0.203D+00 0.666D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=2.11D-06 DE=-3.08D-09 OVMax= 4.82D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.92D-08 CP: 1.00D+00 1.01D+00 5.21D-01 4.31D-01 7.55D-01 CP: 9.00D-01 E= -2856.94398985068 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.94398985068 IErMin= 7 ErrMin= 1.76D-07 ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-11 BMatP= 1.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.681D-04-0.132D-02-0.128D-02 0.135D-02 0.485D-01 0.408D+00 Coeff-Com: 0.544D+00 Coeff: -0.681D-04-0.132D-02-0.128D-02 0.135D-02 0.485D-01 0.408D+00 Coeff: 0.544D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=1.23D-06 DE=-3.64D-12 OVMax= 3.28D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.66D-09 CP: 1.00D+00 1.01D+00 5.21D-01 4.33D-01 7.67D-01 CP: 9.69D-01 6.50D-01 E= -2856.94398985032 Delta-E= 0.000000000366 Rises=F Damp=F DIIS: error= 5.86D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.94398985068 IErMin= 8 ErrMin= 5.86D-08 ErrMax= 5.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-12 BMatP= 5.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.751D-04-0.537D-02-0.591D-02-0.648D-02 0.346D-02 0.161D+00 Coeff-Com: 0.328D+00 0.526D+00 Coeff: 0.751D-04-0.537D-02-0.591D-02-0.648D-02 0.346D-02 0.161D+00 Coeff: 0.328D+00 0.526D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=3.42D-09 MaxDP=3.62D-07 DE= 3.66D-10 OVMax= 8.14D-07 SCF Done: E(RB3LYP) = -2856.94398985 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0088 KE= 2.832010138253D+03 PE=-2.219647688398D+04 EE= 8.755624485510D+03 Leave Link 502 at Sat Mar 29 17:28:47 2014, MaxMem= 1048576000 cpu: 1643.8 (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 Sat Mar 29 17:28:48 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 Sat Mar 29 17:28:48 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 Sat Mar 29 17:29:42 2014, MaxMem= 1048576000 cpu: 428.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.16923336D+00-3.73212289D-01-1.59332182D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006392720 0.003225901 -0.003448950 2 6 0.012729721 0.005070623 0.001389846 3 6 0.000392864 0.001193079 -0.004650713 4 6 -0.002451940 0.006254597 -0.006940781 5 6 -0.004602217 -0.000435233 0.001216186 6 1 -0.004811677 -0.001561805 0.007919465 7 1 0.006189827 -0.005780621 0.001579563 8 1 0.003921945 0.000177870 0.002990515 9 1 -0.001995620 0.006371204 0.004375629 10 8 -0.007312060 -0.003634546 -0.002842259 11 8 -0.006797191 -0.008984793 -0.006619881 12 8 0.000885887 0.001275482 0.002162899 13 1 -0.001153775 0.000009234 0.001553475 14 8 0.002106335 -0.001994371 -0.002366416 15 1 -0.001561108 -0.001384363 -0.000275660 16 6 -0.017315280 -0.008189680 0.027338794 17 8 0.003666016 0.010500280 -0.007795810 18 8 0.010008914 -0.001737918 -0.014885710 19 6 0.003243230 -0.005177458 -0.001288469 20 1 -0.005371472 -0.003614349 0.001299995 21 1 -0.000746079 0.005746347 -0.005745593 22 1 0.003526614 0.000718716 0.004770377 23 6 0.007325935 0.000745535 0.002751796 24 6 0.000906618 -0.005304082 -0.007055871 25 6 -0.000338416 0.003526885 -0.004622785 26 6 -0.002311325 -0.001785391 0.003978835 27 6 0.002701287 -0.005322477 0.005819917 28 1 -0.007336088 0.002909319 -0.004207239 29 1 0.005296937 -0.006736820 0.004621392 30 1 -0.004795272 0.002559383 -0.006531709 31 1 0.003785009 0.005290698 -0.004483107 32 1 -0.002476396 -0.005353885 0.009452383 33 8 -0.004740129 0.005765848 -0.000143822 34 8 0.003039615 0.006795415 -0.001853745 35 8 -0.000165534 0.004659958 0.001105067 36 1 0.001658839 -0.001491992 -0.000431026 37 8 0.000940239 0.001242164 0.003412910 38 1 -0.001347487 -0.000558441 -0.001738535 39 6 -0.010676790 -0.022721766 -0.011379032 40 8 0.000290452 0.009015354 0.009575927 41 8 0.009813974 0.011672290 0.001571437 42 6 -0.000273730 -0.003737551 -0.003385664 43 1 -0.000466573 0.004580340 -0.004549378 44 1 0.005794663 -0.002330759 0.001649180 45 1 -0.005991074 -0.000646857 0.005309156 46 6 0.006467391 -0.006310288 -0.003308793 47 6 0.006387334 0.010233622 -0.004084548 48 6 0.001262540 -0.008295148 0.001190764 49 6 -0.003805068 -0.011782153 -0.000681837 50 6 -0.001919854 0.003203807 -0.008533742 51 1 -0.006257940 0.003894228 0.004886863 52 1 -0.001295255 0.006682396 -0.005007374 53 1 0.005052077 0.007207642 0.005082011 54 1 0.001789360 0.001233652 0.008415982 55 1 0.002119196 0.000194624 -0.008590361 56 8 -0.007027001 -0.005392385 0.004750737 57 8 -0.002690289 -0.004934493 0.011083200 58 8 -0.000974679 -0.000039199 -0.002051712 59 1 0.000700267 -0.000021206 0.000386981 60 8 -0.000260007 -0.002159282 0.003380063 61 1 -0.002105534 0.002727591 -0.000884674 62 6 -0.003298007 0.025310934 -0.010408541 63 8 -0.003330851 -0.011623831 0.001989663 64 8 0.008891610 -0.012081026 0.007835950 65 6 0.000953509 0.006298909 -0.000546808 66 1 -0.001377315 0.000083152 0.006334954 67 1 0.006044598 -0.001739364 -0.001912571 68 1 -0.005916606 -0.001539027 -0.005246757 69 6 0.007118144 0.001231591 0.008137410 70 6 0.006122956 -0.002400012 -0.010244738 71 6 -0.001496311 0.001662254 -0.000210328 72 6 -0.001516642 0.000215988 0.006665036 73 6 0.002860815 -0.002613409 0.005056213 74 1 -0.006755697 0.000951289 -0.006536858 75 1 0.006085794 -0.003189403 0.003464492 76 1 -0.004822091 -0.002722877 -0.008092319 77 1 0.001863527 0.002104115 -0.007668728 78 1 0.004469118 0.003766863 0.005900345 79 8 -0.000648870 0.001100018 0.001694301 80 8 -0.006955915 -0.002731653 -0.004985762 81 1 -0.000643613 0.002955663 0.002667860 82 8 -0.000440921 0.001621630 0.002357670 83 1 0.000696550 0.000842307 -0.001373613 84 8 0.000642180 0.003796706 0.000783506 85 1 -0.002861075 -0.002149285 -0.000311742 86 6 -0.013033742 -0.031009661 -0.007509536 87 8 -0.001135094 0.004432520 0.005013526 88 8 0.010366997 0.016033884 0.000151857 89 1 0.001094005 0.004126952 0.002359365 ------------------------------------------------------------------- Cartesian Forces: Max 0.031009661 RMS 0.006146088 Leave Link 716 at Sat Mar 29 17:29:42 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 0.017100647 RMS 0.003283488 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 = .32835D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.60D-02 DEPred=-3.93D-02 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 5.0454D-01 1.1192D+00 Trust test= 9.16D-01 RLast= 3.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00323 0.00456 0.00475 0.00502 Eigenvalues --- 0.00520 0.00526 0.00591 0.00668 0.00680 Eigenvalues --- 0.00919 0.00939 0.01036 0.01037 0.01052 Eigenvalues --- 0.01265 0.01268 0.01276 0.01279 0.01293 Eigenvalues --- 0.01303 0.01310 0.01336 0.01340 0.01398 Eigenvalues --- 0.01410 0.01444 0.01451 0.01460 0.01517 Eigenvalues --- 0.01522 0.01566 0.01575 0.01603 0.01612 Eigenvalues --- 0.01615 0.01623 0.01735 0.01858 0.02146 Eigenvalues --- 0.02166 0.02238 0.02258 0.02328 0.02766 Eigenvalues --- 0.02980 0.03068 0.03245 0.03427 0.03597 Eigenvalues --- 0.04203 0.04315 0.04348 0.04425 0.04436 Eigenvalues --- 0.04528 0.04546 0.04654 0.04740 0.04773 Eigenvalues --- 0.04813 0.04891 0.04904 0.04925 0.05005 Eigenvalues --- 0.05012 0.05190 0.05281 0.05366 0.05454 Eigenvalues --- 0.05527 0.05712 0.05911 0.06024 0.06155 Eigenvalues --- 0.06351 0.06373 0.06487 0.06539 0.06647 Eigenvalues --- 0.06676 0.06728 0.06846 0.06957 0.06981 Eigenvalues --- 0.07058 0.07167 0.07173 0.07280 0.07536 Eigenvalues --- 0.07735 0.08179 0.08462 0.08616 0.09377 Eigenvalues --- 0.09408 0.09481 0.09845 0.10029 0.10224 Eigenvalues --- 0.10239 0.10273 0.10758 0.10791 0.10797 Eigenvalues --- 0.11067 0.11095 0.11117 0.12243 0.12552 Eigenvalues --- 0.12954 0.14978 0.15093 0.15242 0.15703 Eigenvalues --- 0.15906 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 0.16094 Eigenvalues --- 0.16285 0.16788 0.16983 0.17166 0.17403 Eigenvalues --- 0.17675 0.17836 0.18703 0.19127 0.19272 Eigenvalues --- 0.19491 0.19603 0.19827 0.19887 0.20130 Eigenvalues --- 0.20348 0.20464 0.21233 0.22700 0.23479 Eigenvalues --- 0.24971 0.24973 0.24979 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.26094 0.26219 Eigenvalues --- 0.26468 0.26651 0.27044 0.27255 0.27389 Eigenvalues --- 0.27523 0.27693 0.27853 0.27928 0.28052 Eigenvalues --- 0.28385 0.28471 0.28536 0.29636 0.30022 Eigenvalues --- 0.30408 0.30561 0.30613 0.30687 0.30726 Eigenvalues --- 0.30746 0.30794 0.30856 0.30884 0.30919 Eigenvalues --- 0.30996 0.31085 0.31136 0.31143 0.31152 Eigenvalues --- 0.31238 0.31344 0.31568 0.31655 0.31689 Eigenvalues --- 0.31751 0.31775 0.31869 0.31910 0.31931 Eigenvalues --- 0.31941 0.31948 0.32269 0.32850 0.33702 Eigenvalues --- 0.33823 0.38173 0.38299 0.38458 0.39821 Eigenvalues --- 0.40673 0.40772 0.40809 0.40828 0.41132 Eigenvalues --- 0.41354 0.41556 0.41687 0.42114 0.42217 Eigenvalues --- 0.42248 0.42819 0.43245 0.43495 0.43547 Eigenvalues --- 0.44167 0.44514 0.44652 0.44740 0.45820 Eigenvalues --- 0.46470 0.47012 0.52021 0.52274 0.52760 Eigenvalues --- 0.53026 0.53180 0.53259 0.53360 0.53496 Eigenvalues --- 0.53768 0.53904 0.53923 0.53998 0.54141 Eigenvalues --- 0.54405 0.54587 0.87353 0.89291 0.90354 Eigenvalues --- 0.91357 RFO step: Lambda=-1.98296463D-02 EMin= 3.12835535D-03 Quartic linear search produced a step of 0.70098. Iteration 1 RMS(Cart)= 0.30556322 RMS(Int)= 0.00987076 Iteration 2 RMS(Cart)= 0.03941130 RMS(Int)= 0.00024844 Iteration 3 RMS(Cart)= 0.00041780 RMS(Int)= 0.00021021 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00021021 ITry= 1 IFail=0 DXMaxC= 1.81D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52922 -0.00139 -0.00662 0.00495 -0.00175 2.52747 R2 2.60673 -0.00452 -0.00249 -0.01150 -0.01397 2.59276 R3 2.82236 0.00491 0.00868 0.01276 0.02144 2.84380 R4 2.90168 -0.00160 -0.00540 -0.00559 -0.01092 2.89076 R5 2.08895 -0.00766 -0.02423 -0.00996 -0.03419 2.05477 R6 2.73648 0.00008 0.00882 -0.01133 -0.00241 2.73407 R7 2.65932 -0.00905 0.00120 -0.03367 -0.03247 2.62684 R8 2.91856 -0.00133 -0.00030 -0.00796 -0.00827 2.91028 R9 2.09212 -0.00922 -0.02539 -0.01673 -0.04212 2.05000 R10 2.67192 0.00246 0.00673 0.00138 0.00811 2.68002 R11 2.83315 0.00326 0.00810 0.00841 0.01640 2.84955 R12 2.10607 -0.00833 -0.02083 -0.01802 -0.03886 2.06721 R13 2.70146 0.00416 0.01089 0.00341 0.01430 2.71576 R14 2.06343 -0.00380 -0.01030 -0.00576 -0.01606 2.04736 R15 2.71203 -0.00020 0.00492 -0.00635 -0.00142 2.71061 R16 1.83310 0.00176 0.00351 0.00142 0.00493 1.83803 R17 1.82961 0.00192 0.00431 0.00096 0.00528 1.83489 R18 2.57876 -0.00895 -0.00172 -0.02584 -0.02756 2.55121 R19 2.30330 -0.01593 -0.01309 -0.01475 -0.02784 2.27546 R20 2.71446 0.00226 0.01262 -0.00555 0.00707 2.72153 R21 2.08014 -0.00654 -0.02322 -0.00507 -0.02829 2.05185 R22 2.08420 -0.00798 -0.02152 -0.01423 -0.03575 2.04845 R23 2.08715 -0.00591 -0.01617 -0.01008 -0.02624 2.06091 R24 2.90722 -0.00212 0.00377 -0.01569 -0.01201 2.89521 R25 2.11291 -0.00870 -0.02405 -0.01685 -0.04090 2.07201 R26 2.69919 -0.00001 0.00071 -0.00257 -0.00183 2.69736 R27 2.85535 0.00441 0.00478 0.01623 0.02101 2.87636 R28 2.91258 -0.00019 -0.00315 0.00218 -0.00089 2.91169 R29 2.09147 -0.01103 -0.02876 -0.02223 -0.05099 2.04048 R30 2.67626 0.00022 0.00567 -0.00774 -0.00206 2.67420 R31 2.69797 0.00016 0.00708 -0.00736 -0.00027 2.69770 R32 2.91150 0.00073 0.00235 0.00364 0.00597 2.91746 R33 2.09526 -0.00950 -0.02586 -0.01783 -0.04369 2.05157 R34 2.66642 0.00334 0.00577 0.00554 0.01131 2.67773 R35 2.91737 -0.00168 -0.00222 -0.00341 -0.00564 2.91173 R36 2.09681 -0.00825 -0.02260 -0.01517 -0.03776 2.05905 R37 2.66087 0.00162 0.00288 0.00258 0.00546 2.66633 R38 2.08832 -0.00784 -0.02362 -0.01150 -0.03512 2.05320 R39 2.69845 0.00008 0.00258 -0.00260 -0.00002 2.69843 R40 1.83128 0.00151 0.00275 0.00148 0.00424 1.83552 R41 1.83289 0.00169 0.00243 0.00240 0.00483 1.83771 R42 2.55140 -0.00934 -0.01130 -0.01584 -0.02714 2.52425 R43 2.31749 -0.01320 -0.01223 -0.01148 -0.02371 2.29378 R44 2.71036 0.00251 0.00374 0.00553 0.00928 2.71964 R45 2.08408 -0.00636 -0.01784 -0.01030 -0.02814 2.05594 R46 2.08384 -0.00637 -0.01788 -0.01033 -0.02820 2.05564 R47 2.08207 -0.00775 -0.02133 -0.01321 -0.03454 2.04753 R48 2.90243 0.00053 -0.00193 0.00592 0.00391 2.90633 R49 2.10614 -0.00880 -0.02306 -0.01801 -0.04108 2.06506 R50 2.70317 0.00058 0.00066 0.00098 0.00142 2.70459 R51 2.85476 0.00482 0.00562 0.01724 0.02286 2.87762 R52 2.93593 0.00129 0.00986 -0.00684 0.00332 2.93925 R53 2.09063 -0.00864 -0.02365 -0.01561 -0.03925 2.05138 R54 2.69226 -0.00006 0.01148 -0.01569 -0.00398 2.68828 R55 2.68777 -0.00459 0.00483 -0.02250 -0.01767 2.67010 R56 2.91406 -0.00073 -0.00113 -0.00053 -0.00175 2.91231 R57 2.09843 -0.00837 -0.02199 -0.01653 -0.03852 2.05991 R58 2.67401 0.00134 0.00242 0.00222 0.00464 2.67864 R59 2.95864 0.00407 0.02308 -0.00134 0.02161 2.98025 R60 2.09404 -0.01000 -0.02652 -0.01960 -0.04612 2.04792 R61 2.68150 0.00332 0.00816 0.00299 0.01116 2.69266 R62 2.09061 -0.00867 -0.02352 -0.01587 -0.03939 2.05123 R63 2.70579 -0.00144 0.00366 -0.00970 -0.00603 2.69976 R64 1.83615 0.00072 0.00204 -0.00005 0.00199 1.83814 R65 1.83137 0.00145 0.00223 0.00189 0.00412 1.83549 R66 2.56683 -0.00722 -0.00775 -0.01375 -0.02150 2.54532 R67 2.30575 -0.01536 -0.01465 -0.01242 -0.02706 2.27869 R68 2.71418 0.00333 0.00563 0.00662 0.01225 2.72643 R69 2.08391 -0.00637 -0.01795 -0.01023 -0.02818 2.05572 R70 2.08324 -0.00655 -0.01864 -0.01034 -0.02898 2.05426 R71 2.08222 -0.00781 -0.02134 -0.01349 -0.03483 2.04739 R72 2.91377 0.00002 0.00369 -0.00296 0.00069 2.91446 R73 2.10124 -0.00925 -0.02356 -0.01947 -0.04303 2.05820 R74 2.69287 0.00452 0.00845 0.00815 0.01662 2.70949 R75 2.87308 0.00631 0.00298 0.02875 0.03172 2.90480 R76 2.93143 0.00247 0.00953 0.00244 0.01208 2.94351 R77 2.09469 -0.00820 -0.02147 -0.01599 -0.03746 2.05722 R78 2.72189 0.00309 0.00980 -0.00004 0.00977 2.73166 R79 2.63617 -0.00411 -0.00227 -0.01170 -0.01397 2.62221 R80 2.91036 -0.00010 0.00425 -0.00530 -0.00102 2.90934 R81 2.09769 -0.00765 -0.02252 -0.01224 -0.03476 2.06293 R82 2.68593 0.00214 0.00501 0.00234 0.00734 2.69327 R83 2.90917 -0.00181 -0.00206 -0.00892 -0.01109 2.89808 R84 2.09869 -0.00912 -0.02429 -0.01786 -0.04214 2.05655 R85 2.66303 0.00272 0.00520 0.00390 0.00909 2.67213 R86 2.09274 -0.00814 -0.02224 -0.01476 -0.03699 2.05575 R87 1.83590 0.00229 0.00113 0.00568 0.00681 1.84271 R88 1.83015 0.00165 0.00289 0.00176 0.00465 1.83481 R89 1.83957 0.00220 0.00326 0.00309 0.00635 1.84593 R90 2.55349 -0.00837 -0.00785 -0.01655 -0.02440 2.52909 R91 2.31072 -0.01710 -0.01331 -0.01714 -0.03045 2.28027 R92 1.84522 0.00314 0.00470 0.00441 0.00911 1.85433 A1 2.15458 0.00067 -0.00428 0.00958 0.00492 2.15950 A2 2.15383 -0.00112 -0.00727 0.00273 -0.00467 2.14917 A3 1.97317 0.00049 0.01130 -0.01008 0.00110 1.97427 A4 1.95001 -0.00015 -0.00656 -0.00046 -0.00756 1.94245 A5 1.93412 -0.00149 -0.01253 0.00143 -0.01198 1.92214 A6 1.86990 0.00186 -0.00473 0.03739 0.03246 1.90235 A7 1.89817 -0.00131 -0.00555 -0.02063 -0.02648 1.87169 A8 1.97099 -0.00265 -0.00875 -0.01997 -0.02848 1.94251 A9 1.83778 0.00394 0.04107 0.00307 0.04389 1.88166 A10 1.91831 0.00132 0.00713 -0.01206 -0.00536 1.91295 A11 1.90300 -0.00079 -0.00698 -0.00439 -0.01167 1.89133 A12 1.95134 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-0.87214 -0.00014 -0.00054 0.02578 0.02545 -0.84670 D87 1.14285 0.00185 0.01299 0.03069 0.04371 1.18657 D88 -0.93247 0.00164 0.00346 0.03560 0.03911 -0.89337 D89 1.15688 0.00003 -0.00223 0.00902 0.00680 1.16367 D90 -3.08863 0.00060 -0.00121 0.01572 0.01442 -3.07421 D91 1.14490 0.00049 -0.00248 0.02067 0.01823 1.16313 D92 -3.04893 -0.00112 -0.00818 -0.00591 -0.01408 -3.06301 D93 -1.01126 -0.00055 -0.00716 0.00079 -0.00646 -1.01772 D94 -3.09944 0.00084 -0.00058 0.02404 0.02346 -3.07598 D95 -1.01009 -0.00077 -0.00627 -0.00254 -0.00885 -1.01894 D96 1.02758 -0.00020 -0.00525 0.00416 -0.00123 1.02635 D97 -1.17879 0.00041 0.00097 0.02572 0.02684 -1.15195 D98 0.99387 0.00149 0.00910 0.03210 0.04103 1.03490 D99 3.07149 0.00081 0.00308 0.02914 0.03224 3.10373 D100 -1.08340 -0.00139 -0.01158 -0.04080 -0.05265 -1.13606 D101 1.01991 -0.00196 -0.00835 -0.04273 -0.05117 0.96874 D102 3.12058 -0.00110 -0.00497 -0.03441 -0.03958 3.08100 D103 3.10468 0.00043 -0.00299 -0.01471 -0.01783 3.08685 D104 -1.07519 -0.00014 0.00024 -0.01663 -0.01635 -1.09154 D105 1.02548 0.00072 0.00362 -0.00832 -0.00476 1.02072 D106 1.08400 0.00004 -0.00460 -0.01909 -0.02381 1.06019 D107 -3.09587 -0.00054 -0.00136 -0.02101 -0.02233 -3.11820 D108 -0.99520 0.00033 0.00202 -0.01270 -0.01074 -1.00594 D109 1.09319 0.00107 0.00634 0.02835 0.03459 1.12778 D110 -1.03960 0.00014 0.00134 0.00704 0.00847 -1.03113 D111 -3.10421 0.00059 0.00209 0.01918 0.02129 -3.08292 D112 1.96759 0.00386 0.00642 0.16023 0.16691 2.13450 D113 -2.24335 0.00348 0.00504 0.14572 0.15052 -2.09283 D114 -0.14062 0.00267 0.01198 0.12148 0.13346 -0.00716 D115 3.10860 -0.00050 -0.00351 0.00003 -0.00327 3.10533 D116 0.03019 -0.00005 0.00040 -0.01342 -0.01322 0.01697 D117 -1.06539 0.00036 0.00152 0.00239 0.00402 -1.06137 D118 1.05016 -0.00033 -0.00125 -0.00258 -0.00391 1.04625 D119 3.13280 -0.00004 -0.00017 -0.00034 -0.00053 3.13227 D120 -2.97309 0.00036 0.01496 -0.04107 -0.02617 -2.99926 D121 1.24879 -0.00010 -0.00181 -0.01354 -0.01530 1.23350 D122 -0.85981 0.00043 0.00025 -0.00947 -0.00914 -0.86895 D123 1.22939 0.00115 0.01947 -0.03254 -0.01287 1.21651 D124 -0.83191 0.00070 0.00270 -0.00500 -0.00200 -0.83392 D125 -2.94052 0.00122 0.00475 -0.00094 0.00416 -2.93636 D126 -0.88503 -0.00083 0.01045 -0.04799 -0.03747 -0.92250 D127 -2.94633 -0.00128 -0.00632 -0.02045 -0.02660 -2.97293 D128 1.22825 -0.00076 -0.00427 -0.01639 -0.02044 1.20781 D129 1.31112 0.00264 0.01813 0.03592 0.05420 1.36532 D130 -0.76459 0.00220 0.01610 0.04265 0.05886 -0.70573 D131 -2.80589 0.00340 0.01751 0.05567 0.07322 -2.73267 D132 2.64460 -0.00143 -0.00648 -0.04316 -0.04973 2.59487 D133 -0.55854 -0.00162 -0.00444 -0.06654 -0.07074 -0.62927 D134 -1.53556 -0.00072 -0.00594 -0.03792 -0.04399 -1.57954 D135 1.54450 -0.00091 -0.00389 -0.06130 -0.06499 1.47951 D136 0.52765 -0.00110 -0.00865 -0.03914 -0.04806 0.47958 D137 -2.67549 -0.00129 -0.00661 -0.06252 -0.06907 -2.74455 D138 1.61391 -0.00117 -0.00996 -0.01302 -0.02279 1.59112 D139 -0.45520 0.00091 0.00394 -0.00072 0.00337 -0.45184 D140 -2.57437 0.00004 -0.00124 -0.01343 -0.01456 -2.58893 D141 -0.45627 0.00045 0.00559 -0.00643 -0.00094 -0.45721 D142 -2.52539 0.00252 0.01949 0.00587 0.02522 -2.50016 D143 1.63863 0.00166 0.01431 -0.00684 0.00730 1.64593 D144 -2.51723 -0.00512 -0.04673 -0.01827 -0.06485 -2.58208 D145 1.69684 -0.00304 -0.03283 -0.00597 -0.03870 1.65815 D146 -0.42233 -0.00391 -0.03801 -0.01868 -0.05662 -0.47895 D147 -0.59649 -0.00317 -0.01740 -0.02896 -0.04622 -0.64271 D148 -2.73533 -0.00133 0.00056 -0.02347 -0.02266 -2.75799 D149 1.47568 0.00087 0.01053 -0.00859 0.00206 1.47774 D150 -2.41061 0.00141 0.02163 -0.02817 -0.00581 -2.41642 D151 -0.25325 -0.00100 -0.00458 -0.02708 -0.03095 -0.28419 D152 1.74496 -0.00081 0.00653 -0.03601 -0.03092 1.71404 D153 0.84279 0.00151 0.00974 0.03161 0.04121 0.88401 D154 2.95184 0.00088 0.00430 0.01564 0.02009 2.97192 D155 -1.35858 0.00170 -0.00018 0.03782 0.03759 -1.32099 D156 2.90975 0.00006 0.00188 0.01985 0.02171 2.93146 D157 -1.26439 -0.00058 -0.00356 0.00389 0.00058 -1.26381 D158 0.70837 0.00025 -0.00803 0.02606 0.01809 0.72646 D159 -1.30147 0.00011 -0.00130 0.03174 0.03035 -1.27112 D160 0.80758 -0.00053 -0.00674 0.01577 0.00922 0.81680 D161 2.78034 0.00030 -0.01121 0.03794 0.02673 2.80707 D162 1.18364 -0.00005 -0.00033 -0.00182 -0.00213 1.18151 D163 -2.95161 0.00029 0.00608 -0.01215 -0.00610 -2.95770 D164 -0.90810 -0.00066 -0.00490 -0.00814 -0.01305 -0.92115 D165 -2.26741 -0.00120 -0.00771 -0.01512 -0.02262 -2.29003 D166 -0.19522 -0.00163 -0.01192 -0.02132 -0.03299 -0.22822 D167 1.91065 -0.00071 -0.00942 -0.00482 -0.01410 1.89655 D168 1.92664 0.00077 0.00518 0.00688 0.01221 1.93886 D169 -2.28435 0.00034 0.00097 0.00067 0.00184 -2.28252 D170 -0.17849 0.00125 0.00347 0.01718 0.02073 -0.15775 D171 -0.09389 0.00053 -0.00133 0.00171 0.00044 -0.09345 D172 1.97830 0.00010 -0.00553 -0.00449 -0.00994 1.96836 D173 -2.19902 0.00101 -0.00303 0.01202 0.00896 -2.19006 D174 1.36904 0.00226 0.01662 0.05454 0.07084 1.43988 D175 -0.84468 0.00184 0.01110 0.05697 0.06816 -0.77653 D176 -2.91267 0.00153 0.00448 0.05977 0.06448 -2.84819 D177 2.54504 0.00191 0.00507 0.09798 0.10327 2.64831 D178 -1.65277 0.00367 0.00963 0.10941 0.11861 -1.53416 D179 0.46616 0.00119 0.00229 0.08241 0.08491 0.55108 D180 -3.10921 -0.00069 -0.00235 -0.01732 -0.02016 -3.12936 D181 0.09084 0.00011 -0.00234 0.00631 0.00446 0.09531 D182 -1.12003 0.00045 0.00207 0.00275 0.00494 -1.11508 D183 0.99228 -0.00037 -0.00134 -0.00297 -0.00435 0.98793 D184 3.07621 -0.00006 -0.00028 -0.00029 -0.00065 3.07556 D185 -2.69998 -0.00075 0.00526 -0.00792 -0.00256 -2.70255 D186 1.48199 0.00104 0.00464 0.01036 0.01497 1.49696 D187 -0.61149 0.00036 0.00528 0.00159 0.00694 -0.60454 D188 1.54802 -0.00056 0.00149 -0.00191 -0.00035 1.54767 D189 -0.55319 0.00123 0.00087 0.01636 0.01718 -0.53601 D190 -2.64667 0.00055 0.00151 0.00759 0.00916 -2.63751 D191 -0.61584 -0.00151 -0.00098 -0.01625 -0.01716 -0.63300 D192 -2.71704 0.00028 -0.00160 0.00202 0.00036 -2.71668 D193 1.47266 -0.00040 -0.00096 -0.00675 -0.00766 1.46500 D194 -0.52643 -0.00183 -0.00281 -0.02040 -0.02321 -0.54964 D195 -2.60455 -0.00029 -0.00135 -0.00383 -0.00506 -2.60961 D196 1.65830 -0.00019 0.00185 -0.00868 -0.00686 1.65144 D197 2.37973 0.00039 0.00097 0.01837 0.01935 2.39908 D198 -0.75890 0.00042 0.00467 0.00791 0.01265 -0.74626 D199 -1.80744 -0.00064 -0.00417 0.00326 -0.00091 -1.80835 D200 1.33711 -0.00061 -0.00047 -0.00720 -0.00762 1.32950 D201 0.17846 0.00061 -0.00032 0.01344 0.01304 0.19149 D202 -2.96018 0.00064 0.00338 0.00298 0.00633 -2.95384 D203 1.67058 -0.00156 -0.01081 -0.03077 -0.04155 1.62903 D204 -0.43073 -0.00050 -0.00368 -0.01990 -0.02352 -0.45425 D205 -2.54426 -0.00069 -0.00386 -0.02203 -0.02572 -2.56997 D206 -0.49131 0.00075 0.00499 -0.01194 -0.00709 -0.49841 D207 -2.59261 0.00180 0.01212 -0.00107 0.01093 -2.58169 D208 1.57704 0.00161 0.01194 -0.00320 0.00874 1.58578 D209 -2.52247 -0.00377 -0.03087 -0.03048 -0.06132 -2.58379 D210 1.65941 -0.00272 -0.02374 -0.01961 -0.04329 1.61611 D211 -0.45412 -0.00291 -0.02392 -0.02174 -0.04549 -0.49961 D212 1.09357 -0.00055 -0.00651 0.01615 0.00982 1.10339 D213 -1.08476 0.00113 0.00724 0.03276 0.03987 -1.04489 D214 -3.08027 -0.00033 0.00354 0.02600 0.02961 -3.05065 D215 1.10127 -0.00129 -0.00320 -0.04373 -0.04672 1.05455 D216 -3.03758 -0.00257 -0.01569 -0.05029 -0.06586 -3.10344 D217 -0.99676 -0.00116 -0.00734 -0.05507 -0.06274 -1.05950 D218 -0.53311 0.00039 0.00282 0.01038 0.01327 -0.51984 D219 1.54627 -0.00010 -0.00333 -0.00192 -0.00506 1.54121 D220 -2.70847 0.00061 -0.00103 0.01049 0.00948 -2.69900 D221 1.56451 -0.00049 -0.00198 -0.00291 -0.00490 1.55961 D222 -2.63930 -0.00099 -0.00812 -0.01522 -0.02323 -2.66253 D223 -0.61086 -0.00028 -0.00582 -0.00281 -0.00869 -0.61955 D224 -2.62742 -0.00104 -0.00638 -0.00349 -0.00985 -2.63728 D225 -0.54804 -0.00153 -0.01252 -0.01579 -0.02818 -0.57622 D226 1.48040 -0.00082 -0.01022 -0.00338 -0.01364 1.46676 D227 1.30819 -0.00106 -0.00884 -0.00432 -0.01322 1.29497 D228 -2.85558 0.00091 0.00400 0.00317 0.00726 -2.84832 D229 -0.78345 -0.00057 -0.00611 -0.00089 -0.00702 -0.79047 D230 -0.98958 -0.00271 -0.01703 -0.01831 -0.03511 -1.02469 D231 1.07589 -0.00044 -0.00484 -0.00975 -0.01462 1.06127 D232 -3.11563 -0.00022 -0.00650 0.00657 -0.00002 -3.11565 D233 -3.06537 -0.00057 -0.00317 0.00400 0.00108 -3.06429 D234 -0.99990 0.00169 0.00902 0.01256 0.02158 -0.97833 D235 1.09177 0.00191 0.00737 0.02888 0.03617 1.12794 D236 1.20857 -0.00186 -0.00787 -0.01889 -0.02656 1.18201 D237 -3.00915 0.00041 0.00432 -0.01033 -0.00606 -3.01521 D238 -0.91748 0.00063 0.00267 0.00599 0.00853 -0.90895 D239 0.88032 0.00232 0.01378 0.05208 0.06578 0.94610 D240 -1.28944 0.00170 0.00675 0.05577 0.06254 -1.22690 D241 2.94388 0.00092 0.00524 0.04434 0.04964 2.99352 D242 0.00983 0.00013 0.00210 -0.00182 0.00019 0.01002 D243 -3.13454 0.00008 -0.00129 0.00792 0.00671 -3.12783 Item Value Threshold Converged? Maximum Force 0.017101 0.000450 NO RMS Force 0.003283 0.000300 NO Maximum Displacement 1.814072 0.001800 NO RMS Displacement 0.329707 0.001200 NO Predicted change in Energy=-1.948558D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 17:29:42 2014, MaxMem= 1048576000 cpu: 2.1 (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 -7.346946 -0.267381 0.850332 2 6 0 -5.468348 0.312369 -0.478642 3 6 0 -6.376436 1.180377 -1.351566 4 6 0 -7.758597 0.513766 -1.482076 5 6 0 -8.179343 -0.136686 -0.188359 6 1 0 -5.945398 1.233989 -2.345626 7 1 0 -8.462951 1.312676 -1.731662 8 1 0 -9.195029 -0.500192 -0.088161 9 1 0 -5.353550 -0.684521 -0.897365 10 8 0 -6.043176 0.159881 0.840287 11 8 0 -4.238705 0.944765 -0.336037 12 8 0 -6.472812 2.504631 -0.853197 13 1 0 -6.665881 2.447675 0.098387 14 8 0 -7.657669 -0.430348 -2.560862 15 1 0 -8.511260 -0.884897 -2.647880 16 6 0 -7.760154 -0.872909 2.164577 17 8 0 -7.084724 -1.965596 2.579833 18 8 0 -8.644867 -0.393784 2.826115 19 6 0 -6.118581 -2.602159 1.722249 20 1 0 -5.311537 -1.931249 1.443841 21 1 0 -5.720904 -3.428822 2.299761 22 1 0 -6.595123 -2.990046 0.821234 23 6 0 -2.339551 -0.620290 -0.420172 24 6 0 -0.911454 1.182722 -1.028791 25 6 0 -1.650479 2.165769 -0.100605 26 6 0 -2.370107 1.412947 1.039081 27 6 0 -3.229433 0.283306 0.439411 28 1 0 -1.567558 -1.032422 0.240432 29 1 0 -2.399935 2.678516 -0.695606 30 1 0 -1.617890 0.962691 1.686128 31 1 0 -3.694394 -0.294634 1.233318 32 1 0 -0.568930 1.677182 -1.925511 33 8 0 -1.719882 0.111436 -1.477530 34 8 0 0.198071 0.704876 -0.268165 35 8 0 -0.766544 3.173593 0.358550 36 1 0 -0.109592 2.732657 0.921971 37 8 0 -3.133860 2.261961 1.867734 38 1 0 -3.838394 2.621752 1.302143 39 6 0 -3.084835 -1.821721 -0.984009 40 8 0 -2.510789 -2.309231 -2.087234 41 8 0 -4.058258 -2.301373 -0.440199 42 6 0 -3.144617 -3.476635 -2.640991 43 1 0 -3.132864 -4.297051 -1.926550 44 1 0 -4.175942 -3.260080 -2.910754 45 1 0 -2.569287 -3.732920 -3.522637 46 6 0 2.556931 0.661886 -0.790695 47 6 0 3.475175 -0.812971 0.806961 48 6 0 2.725840 -1.903944 -0.010037 49 6 0 1.281631 -1.472948 -0.331876 50 6 0 1.197327 -0.033889 -0.971549 51 1 0 3.297253 0.188875 -1.440589 52 1 0 2.662619 -2.795537 0.613890 53 1 0 0.903448 -2.201787 -1.039128 54 1 0 0.933241 -0.121583 -2.020737 55 1 0 3.364919 -0.971227 1.875234 56 8 0 2.952116 0.489281 0.574001 57 8 0 4.846771 -0.840499 0.468712 58 8 0 3.364521 -2.191309 -1.242413 59 1 0 4.209502 -2.620412 -1.023266 60 8 0 0.448809 -1.589597 0.818396 61 1 0 0.576577 -0.790440 1.355466 62 6 0 2.559169 2.141290 -1.151512 63 8 0 3.437607 2.838450 -0.405508 64 8 0 1.916990 2.609722 -2.058267 65 6 0 3.477156 4.252763 -0.687877 66 1 0 3.819753 4.431070 -1.704850 67 1 0 2.486733 4.684321 -0.567311 68 1 0 4.169963 4.676255 0.029406 69 6 0 7.091949 -1.428200 1.152381 70 6 0 7.407077 0.422985 -0.401293 71 6 0 6.602012 1.433742 0.468465 72 6 0 6.057914 0.794115 1.758842 73 6 0 5.787863 -0.698711 1.534209 74 1 0 7.607155 -1.707712 2.070364 75 1 0 5.754880 1.785937 -0.123179 76 1 0 6.832537 0.901506 2.515660 77 1 0 5.379644 -1.130298 2.445538 78 1 0 6.775072 -0.051858 -1.149771 79 8 0 8.008657 -0.590757 0.435358 80 8 0 8.429971 1.048534 -1.099754 81 1 0 9.002257 1.436061 -0.411883 82 8 0 7.433747 2.522724 0.860360 83 1 0 7.561244 3.086804 0.080439 84 8 0 4.908160 1.440514 2.268463 85 1 0 4.234193 1.483012 1.562670 86 6 0 6.824806 -2.716747 0.357947 87 8 0 7.660512 -2.876267 -0.675152 88 8 0 5.954748 -3.504019 0.639460 89 1 0 8.261096 -2.100544 -0.654040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1305973 0.0232200 0.0219153 Leave Link 202 at Sat Mar 29 17:29:42 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 7799.0576449969 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 Sat Mar 29 17:29:42 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= 1.12D-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= 695 700 713 713 720 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 17:29:45 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 Sat Mar 29 17:29:45 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= -0.004818 0.000748 -0.016465 Rot= 0.999993 -0.003751 -0.000282 0.000116 Ang= -0.43 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= -2856.87032217620 Leave Link 401 at Sat Mar 29 17:29:51 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= -2856.61935284558 DIIS: error= 1.07D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.61935284558 IErMin= 1 ErrMin= 1.07D-02 ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-01 BMatP= 1.85D-01 IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.51D-03 MaxDP=7.29D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 1.51D-03 CP: 9.95D-01 E= -2855.93478641864 Delta-E= 0.684566426942 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.60D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.61935284558 IErMin= 1 ErrMin= 1.07D-02 ErrMax= 1.60D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D+00 BMatP= 1.85D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.881D+00 0.119D+00 Coeff: 0.881D+00 0.119D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=8.53D-04 MaxDP=4.77D-02 DE= 6.85D-01 OVMax= 9.19D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 7.77D-04 CP: 9.97D-01 2.32D-01 E= -2856.91428950622 Delta-E= -0.979503087576 Rises=F Damp=F DIIS: error= 4.28D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.91428950622 IErMin= 3 ErrMin= 4.28D-03 ErrMax= 4.28D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.99D-02 BMatP= 1.85D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-01 0.145D+00 0.839D+00 Coeff: 0.160D-01 0.145D+00 0.839D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=3.07D-04 MaxDP=3.02D-02 DE=-9.80D-01 OVMax= 3.72D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.31D-04 CP: 9.95D-01 3.49D-01 8.81D-01 E= -2856.93978789989 Delta-E= -0.025498393668 Rises=F Damp=F DIIS: error= 2.84D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.93978789989 IErMin= 4 ErrMin= 2.84D-03 ErrMax= 2.84D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D-02 BMatP= 4.99D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-01 0.618D-01 0.484D+00 0.481D+00 Coeff: -0.269D-01 0.618D-01 0.484D+00 0.481D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=1.92D-02 DE=-2.55D-02 OVMax= 2.51D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 7.24D-05 CP: 9.96D-01 3.44D-01 9.21D-01 4.54D-01 E= -2856.95078052271 Delta-E= -0.010992622823 Rises=F Damp=F DIIS: error= 1.20D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95078052271 IErMin= 5 ErrMin= 1.20D-03 ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-03 BMatP= 1.51D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01 0.179D-01 0.189D+00 0.290D+00 0.518D+00 Coeff: -0.148D-01 0.179D-01 0.189D+00 0.290D+00 0.518D+00 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=4.76D-05 MaxDP=6.29D-03 DE=-1.10D-02 OVMax= 9.84D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 2.92D-05 CP: 9.96D-01 3.44D-01 9.23D-01 5.13D-01 5.17D-01 E= -2856.95178473004 Delta-E= -0.001004207334 Rises=F Damp=F DIIS: error= 4.29D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95178473004 IErMin= 6 ErrMin= 4.29D-04 ErrMax= 4.29D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.17D-04 BMatP= 1.55D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-02 0.339D-02 0.535D-01 0.116D+00 0.322D+00 0.510D+00 Coeff: -0.481D-02 0.339D-02 0.535D-01 0.116D+00 0.322D+00 0.510D+00 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=1.86D-03 DE=-1.00D-03 OVMax= 3.01D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 8.98D-06 CP: 9.96D-01 3.43D-01 9.24D-01 5.29D-01 5.98D-01 CP: 5.40D-01 E= -2856.95194912724 Delta-E= -0.000164397199 Rises=F Damp=F DIIS: error= 7.00D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95194912724 IErMin= 7 ErrMin= 7.00D-05 ErrMax= 7.00D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-05 BMatP= 2.17D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02 0.293D-03 0.121D-01 0.379D-01 0.129D+00 0.274D+00 Coeff-Com: 0.547D+00 Coeff: -0.130D-02 0.293D-03 0.121D-01 0.379D-01 0.129D+00 0.274D+00 Coeff: 0.547D+00 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=4.51D-06 MaxDP=3.39D-04 DE=-1.64D-04 OVMax= 5.11D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -2856.95198471041 Delta-E= -0.000035583167 Rises=F Damp=F DIIS: error= 7.10D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95198471041 IErMin= 1 ErrMin= 7.10D-05 ErrMax= 7.10D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.52D-06 BMatP= 8.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=4.51D-06 MaxDP=3.39D-04 DE=-3.56D-05 OVMax= 4.81D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -2856.95198721719 Delta-E= -0.000002506780 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95198721719 IErMin= 2 ErrMin= 6.11D-05 ErrMax= 6.11D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.70D-06 BMatP= 8.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D+00 0.542D+00 Coeff: 0.458D+00 0.542D+00 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=3.81D-04 DE=-2.51D-06 OVMax= 5.77D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.08D-06 CP: 1.00D+00 9.79D-01 E= -2856.95198965623 Delta-E= -0.000002439045 Rises=F Damp=F DIIS: error= 4.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.95198965623 IErMin= 3 ErrMin= 4.75D-05 ErrMax= 4.75D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.46D-06 BMatP= 6.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-01 0.415D+00 0.570D+00 Coeff: 0.157D-01 0.415D+00 0.570D+00 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=1.82D-04 DE=-2.44D-06 OVMax= 2.75D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 7.37D-07 CP: 1.00D+00 9.96D-01 5.88D-01 E= -2856.95199214983 Delta-E= -0.000002493598 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95199214983 IErMin= 4 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-07 BMatP= 3.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-02 0.241D+00 0.355D+00 0.409D+00 Coeff: -0.446D-02 0.241D+00 0.355D+00 0.409D+00 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=4.26D-07 MaxDP=3.32D-05 DE=-2.49D-06 OVMax= 3.88D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 9.97D-01 6.00D-01 4.75D-01 E= -2856.95199226889 Delta-E= -0.000000119062 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95199226889 IErMin= 5 ErrMin= 1.66D-06 ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.49D-09 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-02 0.113D+00 0.169D+00 0.222D+00 0.499D+00 Coeff: -0.303D-02 0.113D+00 0.169D+00 0.222D+00 0.499D+00 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=7.61D-08 MaxDP=5.48D-06 DE=-1.19D-07 OVMax= 8.85D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.77D-08 CP: 1.00D+00 9.97D-01 5.99D-01 4.74D-01 7.07D-01 E= -2856.95199227110 Delta-E= -0.000000002203 Rises=F Damp=F DIIS: error= 4.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95199227110 IErMin= 6 ErrMin= 4.77D-07 ErrMax= 4.77D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.25D-10 BMatP= 3.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.388D-01 0.579D-01 0.807D-01 0.251D+00 0.573D+00 Coeff: -0.119D-02 0.388D-01 0.579D-01 0.807D-01 0.251D+00 0.573D+00 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=2.56D-06 DE=-2.20D-09 OVMax= 5.00D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 9.97D-01 5.99D-01 4.77D-01 7.44D-01 CP: 8.50D-01 E= -2856.95199227159 Delta-E= -0.000000000495 Rises=F Damp=F DIIS: error= 2.70D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95199227159 IErMin= 7 ErrMin= 2.70D-07 ErrMax= 2.70D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.74D-11 BMatP= 2.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03 0.146D-03 0.318D-03 0.408D-02 0.565D-01 0.404D+00 Coeff-Com: 0.535D+00 Coeff: -0.104D-03 0.146D-03 0.318D-03 0.408D-02 0.565D-01 0.404D+00 Coeff: 0.535D+00 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.18D-06 DE=-4.95D-10 OVMax= 1.66D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 5.94D-09 CP: 1.00D+00 9.97D-01 5.99D-01 4.79D-01 7.55D-01 CP: 9.09D-01 6.27D-01 E= -2856.95199227144 Delta-E= 0.000000000151 Rises=F Damp=F DIIS: error= 4.59D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.95199227159 IErMin= 8 ErrMin= 4.59D-08 ErrMax= 4.59D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.29D-12 BMatP= 8.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-04-0.309D-02-0.458D-02-0.443D-02 0.932D-02 0.166D+00 Coeff-Com: 0.277D+00 0.560D+00 Coeff: 0.385D-04-0.309D-02-0.458D-02-0.443D-02 0.932D-02 0.166D+00 Coeff: 0.277D+00 0.560D+00 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=2.97D-09 MaxDP=2.78D-07 DE= 1.51D-10 OVMax= 4.09D-07 SCF Done: E(RB3LYP) = -2856.95199227 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0085 KE= 2.832899584535D+03 PE=-2.229078684105D+04 EE= 8.801877619249D+03 Leave Link 502 at Sat Mar 29 17:33:32 2014, MaxMem= 1048576000 cpu: 1760.1 (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 Sat Mar 29 17:33:32 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 Sat Mar 29 17:33:32 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 17:34:28 2014, MaxMem= 1048576000 cpu: 441.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.25702976D+00-6.10750893D-01-1.46967282D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003204979 0.000551689 -0.002482867 2 6 0.000004114 0.003885531 -0.002696579 3 6 -0.000874363 0.000152257 0.006149587 4 6 0.001374907 -0.004587398 0.001913573 5 6 -0.000063903 0.001610059 -0.003052373 6 1 0.002609170 0.003050487 -0.004688642 7 1 -0.002711417 0.001977679 -0.002426756 8 1 -0.002069951 0.000213848 0.000949125 9 1 -0.005185615 -0.001368761 -0.001338901 10 8 -0.001570861 0.003026536 0.001140678 11 8 -0.002213263 0.003172542 0.000256231 12 8 -0.000174395 -0.001229394 0.000815145 13 1 -0.000257393 -0.000471400 -0.000813550 14 8 0.000174572 0.000957395 0.000460257 15 1 0.000786479 0.000341552 0.001015434 16 6 0.008311502 -0.002118399 -0.003011736 17 8 -0.001959556 0.002686670 0.002626199 18 8 -0.006700474 -0.000920255 0.004764923 19 6 -0.000913719 0.000768151 0.001213312 20 1 -0.001310005 -0.000710081 0.001432162 21 1 0.000462097 -0.003928054 0.003217655 22 1 -0.001267983 -0.000144870 -0.002339067 23 6 -0.002059976 0.002894162 0.000302856 24 6 -0.002012447 -0.009503872 0.008475319 25 6 0.003716240 -0.000124147 0.002738511 26 6 -0.003262066 0.001442833 -0.002476327 27 6 0.002434999 0.000711710 -0.003601265 28 1 0.002363487 -0.002552903 0.000347367 29 1 -0.003689015 0.002590286 -0.003631290 30 1 0.002607061 -0.002240444 0.003466737 31 1 -0.000389323 -0.001049305 0.004204110 32 1 0.003977353 0.003810942 -0.006698119 33 8 0.000141632 0.002451799 -0.000172391 34 8 0.003325504 0.006111774 -0.002099502 35 8 -0.001697262 -0.001053467 0.000855335 36 1 0.000400501 -0.000151905 -0.001088402 37 8 0.000980299 0.000256209 -0.002609029 38 1 -0.001128967 -0.000510811 0.000381123 39 6 0.008795795 0.005248673 -0.003020361 40 8 -0.001862391 -0.000985785 0.001595564 41 8 0.000100574 -0.008306735 -0.001244076 42 6 -0.000349282 -0.000069066 0.000114466 43 1 0.000626887 -0.002142760 0.002819149 44 1 -0.003162338 0.001500895 -0.000784958 45 1 0.002814261 -0.000363347 -0.003348110 46 6 -0.003960346 0.002779780 0.001602982 47 6 0.005489429 0.001238125 -0.003401246 48 6 0.000528550 0.004277631 0.000110562 49 6 -0.000366840 0.001758275 0.002617780 50 6 0.000410916 -0.000783712 0.005556685 51 1 0.001041244 -0.002485920 -0.003094371 52 1 0.000523465 -0.004258714 0.002053616 53 1 -0.003277964 -0.003209682 -0.003868953 54 1 -0.000053722 0.001684556 -0.004805991 55 1 -0.002279433 -0.001178756 0.004720698 56 8 -0.002882691 -0.003051502 -0.000315191 57 8 -0.004683049 -0.008334006 -0.003382652 58 8 -0.000483349 -0.000099413 0.000906303 59 1 0.000573978 0.001070441 -0.000162990 60 8 0.007390356 -0.002705203 0.002110846 61 1 -0.001039670 0.001139950 -0.001810268 62 6 0.003099744 -0.003524869 0.003026654 63 8 -0.002792738 0.001347498 0.000482960 64 8 -0.004863264 0.001241181 -0.004796689 65 6 -0.000180694 -0.000589184 -0.000302713 66 1 0.001068785 -0.000265306 -0.003368364 67 1 -0.003363433 0.001103589 0.000560102 68 1 0.002893734 0.000675845 0.003414608 69 6 -0.006244200 0.006160779 -0.002300318 70 6 -0.000618684 0.003687063 0.001104647 71 6 0.002232159 -0.001484348 0.001465019 72 6 -0.004508721 0.000453750 -0.000701912 73 6 0.003928412 0.005181162 -0.003129640 74 1 0.002320321 -0.000801187 0.003734234 75 1 -0.001278632 0.001850628 -0.002485606 76 1 0.003282255 0.000378636 0.004064488 77 1 -0.001268029 -0.003274886 0.003504911 78 1 -0.004040530 -0.001964166 -0.001557515 79 8 0.003374819 -0.000572588 0.000927789 80 8 0.001311933 -0.003748783 0.003583969 81 1 -0.000014064 0.002526195 -0.000638775 82 8 0.001384581 -0.000240115 -0.000847192 83 1 -0.000891932 -0.000200883 0.000479561 84 8 0.005251491 0.002042255 0.001336027 85 1 0.000590863 -0.000020472 0.000167376 86 6 0.002702417 0.002746593 -0.002544657 87 8 -0.000985211 -0.003498358 -0.000681290 88 8 -0.003645575 -0.003448689 0.000660055 89 1 0.001996870 0.001516294 -0.001626058 ------------------------------------------------------------------- Cartesian Forces: Max 0.009503872 RMS 0.002867633 Leave Link 716 at Sat Mar 29 17:34:28 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 0.031210688 RMS 0.003711916 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 = .37119D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.00D-03 DEPred=-1.95D-02 R= 4.11D-01 Trust test= 4.11D-01 RLast= 7.07D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.00322 0.00462 0.00487 0.00494 Eigenvalues --- 0.00511 0.00526 0.00578 0.00668 0.00681 Eigenvalues --- 0.00946 0.00960 0.01053 0.01081 0.01087 Eigenvalues --- 0.01215 0.01268 0.01276 0.01295 0.01306 Eigenvalues --- 0.01320 0.01334 0.01339 0.01396 0.01409 Eigenvalues --- 0.01433 0.01460 0.01474 0.01510 0.01518 Eigenvalues --- 0.01530 0.01561 0.01574 0.01597 0.01611 Eigenvalues --- 0.01617 0.01717 0.01838 0.01923 0.02153 Eigenvalues --- 0.02166 0.02238 0.02259 0.02405 0.02782 Eigenvalues --- 0.03007 0.03038 0.03195 0.03461 0.03668 Eigenvalues --- 0.04257 0.04336 0.04356 0.04430 0.04491 Eigenvalues --- 0.04503 0.04509 0.04649 0.04761 0.04824 Eigenvalues --- 0.04847 0.04864 0.04936 0.04973 0.05075 Eigenvalues --- 0.05106 0.05210 0.05270 0.05402 0.05480 Eigenvalues --- 0.05558 0.05712 0.05907 0.05960 0.06136 Eigenvalues --- 0.06358 0.06396 0.06460 0.06511 0.06639 Eigenvalues --- 0.06652 0.06728 0.06788 0.06954 0.06971 Eigenvalues --- 0.07077 0.07123 0.07146 0.07188 0.07362 Eigenvalues --- 0.07533 0.08125 0.08319 0.08777 0.09248 Eigenvalues --- 0.09366 0.09480 0.09698 0.09982 0.10175 Eigenvalues --- 0.10235 0.10535 0.10631 0.10649 0.10667 Eigenvalues --- 0.10803 0.11123 0.11191 0.12159 0.12755 Eigenvalues --- 0.12900 0.14567 0.14959 0.15026 0.15612 Eigenvalues --- 0.15911 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 0.16008 0.16331 Eigenvalues --- 0.16572 0.16882 0.17113 0.17170 0.17538 Eigenvalues --- 0.17649 0.17864 0.18970 0.19359 0.19460 Eigenvalues --- 0.19540 0.19673 0.19934 0.20091 0.20333 Eigenvalues --- 0.20377 0.20592 0.21303 0.21897 0.23510 Eigenvalues --- 0.24963 0.24983 0.24997 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25548 0.26116 0.26238 Eigenvalues --- 0.26491 0.26633 0.27039 0.27363 0.27470 Eigenvalues --- 0.27595 0.27632 0.27675 0.27942 0.27988 Eigenvalues --- 0.28374 0.28417 0.28570 0.30008 0.30405 Eigenvalues --- 0.30560 0.30612 0.30686 0.30720 0.30746 Eigenvalues --- 0.30788 0.30852 0.30881 0.30915 0.30960 Eigenvalues --- 0.31051 0.31120 0.31142 0.31150 0.31174 Eigenvalues --- 0.31265 0.31560 0.31624 0.31675 0.31719 Eigenvalues --- 0.31775 0.31860 0.31907 0.31931 0.31941 Eigenvalues --- 0.31948 0.32150 0.32272 0.33588 0.33704 Eigenvalues --- 0.37373 0.38261 0.38269 0.39400 0.39810 Eigenvalues --- 0.40653 0.40766 0.40820 0.40980 0.41245 Eigenvalues --- 0.41535 0.41604 0.42041 0.42147 0.42195 Eigenvalues --- 0.42782 0.42909 0.43194 0.43506 0.43812 Eigenvalues --- 0.44252 0.44554 0.44667 0.44911 0.46127 Eigenvalues --- 0.46559 0.48278 0.51999 0.52524 0.52731 Eigenvalues --- 0.53099 0.53179 0.53261 0.53360 0.53746 Eigenvalues --- 0.53875 0.53905 0.53931 0.54001 0.54141 Eigenvalues --- 0.54403 0.54583 0.87502 0.89433 0.90419 Eigenvalues --- 0.91446 RFO step: Lambda=-1.65116147D-02 EMin= 3.18709718D-03 Quartic linear search produced a step of -0.33822. Iteration 1 RMS(Cart)= 0.24402339 RMS(Int)= 0.01019903 Iteration 2 RMS(Cart)= 0.08994817 RMS(Int)= 0.00100864 Iteration 3 RMS(Cart)= 0.00325194 RMS(Int)= 0.00012432 Iteration 4 RMS(Cart)= 0.00000610 RMS(Int)= 0.00012431 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012431 ITry= 1 IFail=0 DXMaxC= 1.95D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52747 0.00255 0.00059 0.00397 0.00467 2.53214 R2 2.59276 0.00339 0.00472 -0.00531 -0.00050 2.59227 R3 2.84380 0.00956 -0.00725 0.03051 0.02326 2.86706 R4 2.89076 -0.00134 0.00369 -0.00916 -0.00552 2.88524 R5 2.05477 0.00122 0.01156 -0.01591 -0.00435 2.05042 R6 2.73407 0.00671 0.00081 0.00587 0.00663 2.74070 R7 2.62684 0.00520 0.01098 -0.02119 -0.01021 2.61663 R8 2.91028 0.00039 0.00280 -0.00826 -0.00556 2.90472 R9 2.05000 0.00549 0.01425 -0.01418 0.00007 2.05007 R10 2.68002 -0.00156 -0.00274 0.00186 -0.00088 2.67914 R11 2.84955 -0.00120 -0.00555 0.00596 0.00045 2.85001 R12 2.06721 0.00375 0.01314 -0.01656 -0.00342 2.06380 R13 2.71576 -0.00189 -0.00484 0.00472 -0.00011 2.71565 R14 2.04736 0.00196 0.00543 -0.00569 -0.00025 2.04711 R15 2.71061 0.00884 0.00048 0.00919 0.00967 2.72028 R16 1.83803 -0.00072 -0.00167 0.00186 0.00019 1.83822 R17 1.83489 -0.00094 -0.00178 0.00157 -0.00022 1.83467 R18 2.55121 0.00046 0.00932 -0.02205 -0.01273 2.53848 R19 2.27546 0.00717 0.00942 -0.01330 -0.00388 2.27158 R20 2.72153 -0.00235 -0.00239 -0.00284 -0.00523 2.71630 R21 2.05185 -0.00178 0.00957 -0.01685 -0.00728 2.04458 R22 2.04845 0.00488 0.01209 -0.01184 0.00025 2.04870 R23 2.06091 0.00254 0.00888 -0.01045 -0.00157 2.05934 R24 2.89521 0.01179 0.00406 0.01228 0.01633 2.91154 R25 2.07201 0.00283 0.01383 -0.01847 -0.00463 2.06738 R26 2.69736 0.00057 0.00062 -0.00153 -0.00089 2.69647 R27 2.87636 0.00206 -0.00710 0.01932 0.01222 2.88857 R28 2.91169 -0.00127 0.00030 -0.00272 -0.00241 2.90928 R29 2.04048 0.00857 0.01724 -0.01436 0.00289 2.04337 R30 2.67420 -0.00244 0.00070 -0.00777 -0.00704 2.66716 R31 2.69770 0.00057 0.00009 -0.00254 -0.00245 2.69525 R32 2.91746 -0.00085 -0.00202 0.00294 0.00090 2.91836 R33 2.05157 0.00576 0.01478 -0.01472 0.00006 2.05163 R34 2.67773 -0.00174 -0.00382 0.00476 0.00094 2.67867 R35 2.91173 -0.00030 0.00191 -0.00399 -0.00211 2.90963 R36 2.05905 0.00478 0.01277 -0.01302 -0.00025 2.05880 R37 2.66633 -0.00138 -0.00185 0.00156 -0.00029 2.66604 R38 2.05320 0.00380 0.01188 -0.01227 -0.00039 2.05281 R39 2.69843 -0.00032 0.00001 -0.00159 -0.00159 2.69685 R40 1.83552 -0.00029 -0.00143 0.00207 0.00063 1.83615 R41 1.83771 0.00041 -0.00163 0.00347 0.00184 1.83955 R42 2.52425 -0.00039 0.00918 -0.01846 -0.00928 2.51497 R43 2.29378 0.00264 0.00802 -0.01303 -0.00502 2.28876 R44 2.71964 0.00136 -0.00314 0.00813 0.00499 2.72463 R45 2.05594 0.00347 0.00952 -0.00965 -0.00013 2.05581 R46 2.05564 0.00349 0.00954 -0.00965 -0.00011 2.05552 R47 2.04753 0.00431 0.01168 -0.01197 -0.00029 2.04724 R48 2.90633 -0.00639 -0.00132 -0.00738 -0.00869 2.89764 R49 2.06506 0.00362 0.01389 -0.01764 -0.00375 2.06131 R50 2.70459 0.00329 -0.00048 0.00597 0.00556 2.71015 R51 2.87762 0.00021 -0.00773 0.01716 0.00943 2.88705 R52 2.93925 -0.00106 -0.00112 -0.00449 -0.00567 2.93358 R53 2.05138 0.00505 0.01328 -0.01340 -0.00012 2.05126 R54 2.68828 0.00243 0.00135 -0.00488 -0.00358 2.68470 R55 2.67010 -0.00009 0.00598 -0.01716 -0.01118 2.65892 R56 2.91231 0.00064 0.00059 -0.00086 -0.00025 2.91206 R57 2.05991 0.00463 0.01303 -0.01421 -0.00118 2.05873 R58 2.67864 -0.00080 -0.00157 0.00179 0.00022 2.67886 R59 2.98025 0.00320 -0.00731 0.01449 0.00720 2.98744 R60 2.04792 0.00583 0.01560 -0.01636 -0.00076 2.04716 R61 2.69266 -0.00334 -0.00377 0.00140 -0.00237 2.69029 R62 2.05123 0.00452 0.01332 -0.01454 -0.00122 2.05001 R63 2.69976 0.00736 0.00204 0.00366 0.00570 2.70546 R64 1.83814 -0.00001 -0.00067 0.00078 0.00011 1.83825 R65 1.83549 -0.00020 -0.00139 0.00229 0.00090 1.83639 R66 2.54532 0.00008 0.00727 -0.01472 -0.00745 2.53787 R67 2.27869 0.00668 0.00915 -0.01223 -0.00308 2.27561 R68 2.72643 0.00086 -0.00414 0.00910 0.00495 2.73139 R69 2.05572 0.00344 0.00953 -0.00970 -0.00016 2.05556 R70 2.05426 0.00356 0.00980 -0.00984 -0.00004 2.05422 R71 2.04739 0.00438 0.01178 -0.01208 -0.00030 2.04709 R72 2.91446 -0.00261 -0.00023 -0.00666 -0.00689 2.90757 R73 2.05820 0.00445 0.01455 -0.01757 -0.00301 2.05519 R74 2.70949 -0.00189 -0.00562 0.00849 0.00286 2.71235 R75 2.90480 0.00440 -0.01073 0.03362 0.02289 2.92769 R76 2.94351 -0.00218 -0.00409 0.00117 -0.00293 2.94058 R77 2.05722 0.00427 0.01267 -0.01426 -0.00159 2.05563 R78 2.73166 -0.00124 -0.00330 0.00369 0.00040 2.73205 R79 2.62221 -0.00108 0.00472 -0.01218 -0.00745 2.61476 R80 2.90934 0.00157 0.00034 -0.00150 -0.00117 2.90818 R81 2.06293 0.00293 0.01176 -0.01395 -0.00219 2.06074 R82 2.69327 -0.00015 -0.00248 0.00381 0.00133 2.69460 R83 2.89808 0.00607 0.00375 0.00350 0.00728 2.90536 R84 2.05655 0.00520 0.01425 -0.01513 -0.00087 2.05567 R85 2.67213 -0.00328 -0.00308 0.00115 -0.00192 2.67021 R86 2.05575 0.00471 0.01251 -0.01273 -0.00022 2.05553 R87 1.84271 0.00055 -0.00230 0.00587 0.00357 1.84628 R88 1.83481 -0.00062 -0.00157 0.00200 0.00043 1.83523 R89 1.84593 -0.00053 -0.00215 0.00337 0.00122 1.84715 R90 2.52909 0.00264 0.00825 -0.01433 -0.00608 2.52301 R91 2.28027 0.00503 0.01030 -0.01674 -0.00644 2.27383 R92 1.85433 0.00239 -0.00308 0.00830 0.00521 1.85955 A1 2.15950 -0.00306 -0.00166 0.00146 -0.00048 2.15902 A2 2.14917 -0.00841 0.00158 -0.02182 -0.02055 2.12862 A3 1.97427 0.01137 -0.00037 0.01956 0.01882 1.99310 A4 1.94245 -0.00243 0.00256 -0.01623 -0.01349 1.92896 A5 1.92214 -0.00139 0.00405 -0.01292 -0.00890 1.91323 A6 1.90235 -0.00676 -0.01098 0.00077 -0.01003 1.89232 A7 1.87169 0.00210 0.00896 -0.00311 0.00576 1.87745 A8 1.94251 0.00618 0.00963 0.01350 0.02289 1.96540 A9 1.88166 0.00259 -0.01484 0.01877 0.00401 1.88567 A10 1.91295 0.00048 0.00181 -0.00546 -0.00386 1.90909 A11 1.89133 -0.00079 0.00395 -0.00731 -0.00317 1.88816 A12 1.94943 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-0.01645 0.02936 0.01307 -2.92957 D86 -0.84670 -0.00060 -0.00861 0.00966 0.00109 -0.84561 D87 1.18657 -0.00093 -0.01478 0.01650 0.00151 1.18808 D88 -0.89337 -0.00366 -0.01323 0.00838 -0.00483 -0.89819 D89 1.16367 -0.00114 -0.00230 -0.00090 -0.00318 1.16049 D90 -3.07421 -0.00079 -0.00488 0.00610 0.00127 -3.07294 D91 1.16313 -0.00277 -0.00617 -0.00600 -0.01215 1.15098 D92 -3.06301 -0.00025 0.00476 -0.01527 -0.01050 -3.07351 D93 -1.01772 0.00010 0.00218 -0.00827 -0.00605 -1.02376 D94 -3.07598 -0.00265 -0.00793 -0.00203 -0.00996 -3.08594 D95 -1.01894 -0.00013 0.00299 -0.01131 -0.00831 -1.02725 D96 1.02635 0.00022 0.00042 -0.00431 -0.00386 1.02250 D97 -1.15195 0.00099 -0.00908 0.03151 0.02236 -1.12959 D98 1.03490 0.00078 -0.01388 0.03885 0.02505 1.05995 D99 3.10373 0.00021 -0.01090 0.03353 0.02263 3.12636 D100 -1.13606 -0.00214 0.01781 -0.02937 -0.01143 -1.14749 D101 0.96874 0.00238 0.01731 -0.01786 -0.00047 0.96827 D102 3.08100 0.00287 0.01339 -0.00548 0.00785 3.08886 D103 3.08685 -0.00392 0.00603 -0.02029 -0.01415 3.07270 D104 -1.09154 0.00060 0.00553 -0.00878 -0.00319 -1.09473 D105 1.02072 0.00109 0.00161 0.00361 0.00513 1.02585 D106 1.06019 -0.00394 0.00805 -0.02400 -0.01586 1.04433 D107 -3.11820 0.00058 0.00755 -0.01249 -0.00490 -3.12310 D108 -1.00594 0.00107 0.00363 -0.00010 0.00342 -1.00252 D109 1.12778 0.00019 -0.01170 0.03132 0.01965 1.14744 D110 -1.03113 0.00131 -0.00286 0.02097 0.01807 -1.01306 D111 -3.08292 0.00054 -0.00720 0.02799 0.02079 -3.06213 D112 2.13450 -0.00522 -0.05645 0.02614 -0.03020 2.10430 D113 -2.09283 -0.00557 -0.05091 0.02237 -0.02855 -2.12138 D114 -0.00716 -0.00084 -0.04514 0.03313 -0.01211 -0.01927 D115 3.10533 -0.00088 0.00111 -0.02468 -0.02359 3.08173 D116 0.01697 0.00096 0.00447 0.01503 0.01952 0.03649 D117 -1.06137 -0.00013 -0.00136 0.00233 0.00095 -1.06043 D118 1.04625 0.00013 0.00132 -0.00170 -0.00035 1.04590 D119 3.13227 0.00005 0.00018 0.00018 0.00037 3.13264 D120 -2.99926 0.00440 0.00885 0.01624 0.02506 -2.97420 D121 1.23350 -0.00076 0.00517 0.00481 0.00996 1.24346 D122 -0.86895 -0.00088 0.00309 0.00157 0.00464 -0.86431 D123 1.21651 0.00485 0.00435 0.02140 0.02574 1.24226 D124 -0.83392 -0.00032 0.00068 0.00998 0.01065 -0.82327 D125 -2.93636 -0.00043 -0.00141 0.00674 0.00532 -2.93104 D126 -0.92250 0.00311 0.01267 0.00288 0.01549 -0.90701 D127 -2.97293 -0.00205 0.00900 -0.00855 0.00039 -2.97254 D128 1.20781 -0.00217 0.00691 -0.01179 -0.00494 1.20287 D129 1.36532 0.00193 -0.01833 0.03236 0.01395 1.37927 D130 -0.70573 0.00047 -0.01991 0.03426 0.01435 -0.69137 D131 -2.73267 -0.00504 -0.02476 0.02394 -0.00087 -2.73354 D132 2.59487 -0.00097 0.01682 -0.06696 -0.05012 2.54474 D133 -0.62927 0.00092 0.02392 -0.04180 -0.01814 -0.64741 D134 -1.57954 -0.00305 0.01488 -0.07399 -0.05900 -1.63855 D135 1.47951 -0.00117 0.02198 -0.04883 -0.02702 1.45248 D136 0.47958 -0.00092 0.01626 -0.06174 -0.04518 0.43440 D137 -2.74455 0.00096 0.02336 -0.03658 -0.01320 -2.75776 D138 1.59112 -0.00010 0.00771 -0.01543 -0.00778 1.58334 D139 -0.45184 -0.00042 -0.00114 -0.00513 -0.00632 -0.45815 D140 -2.58893 0.00021 0.00492 -0.01225 -0.00737 -2.59630 D141 -0.45721 0.00064 0.00032 -0.00335 -0.00302 -0.46023 D142 -2.50016 0.00032 -0.00853 0.00695 -0.00157 -2.50173 D143 1.64593 0.00094 -0.00247 -0.00017 -0.00261 1.64331 D144 -2.58208 -0.00189 0.02193 -0.04215 -0.02021 -2.60229 D145 1.65815 -0.00221 0.01309 -0.03185 -0.01875 1.63939 D146 -0.47895 -0.00159 0.01915 -0.03897 -0.01980 -0.49875 D147 -0.64271 0.00053 0.01563 -0.02978 -0.01415 -0.65687 D148 -2.75799 0.00165 0.00766 -0.00939 -0.00165 -2.75964 D149 1.47774 -0.00440 -0.00070 -0.01724 -0.01807 1.45967 D150 -2.41642 0.00328 0.00196 0.05367 0.05539 -2.36102 D151 -0.28419 0.00030 0.01047 0.02674 0.03706 -0.24713 D152 1.71404 0.00606 0.01046 0.04695 0.05780 1.77184 D153 0.88401 0.00072 -0.01394 0.03600 0.02208 0.90608 D154 2.97192 0.00034 -0.00679 0.02390 0.01704 2.98896 D155 -1.32099 -0.00039 -0.01271 0.04233 0.02960 -1.29139 D156 2.93146 0.00084 -0.00734 0.02524 0.01790 2.94935 D157 -1.26381 0.00046 -0.00020 0.01314 0.01286 -1.25095 D158 0.72646 -0.00027 -0.00612 0.03157 0.02542 0.75188 D159 -1.27112 0.00110 -0.01026 0.03400 0.02377 -1.24735 D160 0.81680 0.00072 -0.00312 0.02190 0.01873 0.83552 D161 2.80707 -0.00001 -0.00904 0.04033 0.03129 2.83836 D162 1.18151 -0.00161 0.00072 -0.01789 -0.01716 1.16435 D163 -2.95770 -0.00017 0.00206 -0.02021 -0.01816 -2.97586 D164 -0.92115 -0.00035 0.00441 -0.01834 -0.01392 -0.93507 D165 -2.29003 0.00278 0.00765 -0.02031 -0.01267 -2.30270 D166 -0.22822 0.00039 0.01116 -0.03083 -0.01973 -0.24794 D167 1.89655 -0.00022 0.00477 -0.02530 -0.02062 1.87592 D168 1.93886 0.00165 -0.00413 -0.00283 -0.00695 1.93190 D169 -2.28252 -0.00074 -0.00062 -0.01334 -0.01401 -2.29653 D170 -0.15775 -0.00134 -0.00701 -0.00782 -0.01490 -0.17266 D171 -0.09345 -0.00070 -0.00015 -0.02388 -0.02401 -0.11745 D172 1.96836 -0.00309 0.00336 -0.03439 -0.03106 1.93730 D173 -2.19006 -0.00370 -0.00303 -0.02887 -0.03196 -2.22202 D174 1.43988 0.00100 -0.02396 0.06368 0.03978 1.47966 D175 -0.77653 0.00197 -0.02305 0.07634 0.05334 -0.72319 D176 -2.84819 0.00084 -0.02181 0.06606 0.04415 -2.80404 D177 2.64831 -0.00360 -0.03493 0.01007 -0.02474 2.62357 D178 -1.53416 -0.00485 -0.04012 0.02146 -0.01863 -1.55279 D179 0.55108 0.00107 -0.02872 0.03169 0.00282 0.55390 D180 -3.12936 0.00065 0.00682 0.00326 0.01049 -3.11888 D181 0.09531 -0.00103 -0.00151 -0.01874 -0.02066 0.07464 D182 -1.11508 -0.00011 -0.00167 0.00328 0.00158 -1.11351 D183 0.98793 0.00016 0.00147 -0.00152 -0.00004 0.98789 D184 3.07556 0.00006 0.00022 0.00051 0.00075 3.07631 D185 -2.70255 0.00548 0.00087 0.02752 0.02827 -2.67427 D186 1.49696 -0.00230 -0.00506 0.00318 -0.00187 1.49509 D187 -0.60454 -0.00068 -0.00235 0.00398 0.00165 -0.60289 D188 1.54767 0.00580 0.00012 0.03218 0.03221 1.57988 D189 -0.53601 -0.00197 -0.00581 0.00784 0.00207 -0.53394 D190 -2.63751 -0.00035 -0.00310 0.00865 0.00558 -2.63193 D191 -0.63300 0.00533 0.00581 0.01860 0.02432 -0.60868 D192 -2.71668 -0.00244 -0.00012 -0.00574 -0.00582 -2.72250 D193 1.46500 -0.00082 0.00259 -0.00493 -0.00230 1.46270 D194 -0.54964 0.00204 0.00785 -0.01363 -0.00578 -0.55542 D195 -2.60961 0.00125 0.00171 0.00011 0.00179 -2.60782 D196 1.65144 0.00071 0.00232 -0.00381 -0.00147 1.64996 D197 2.39908 0.00097 -0.00654 0.01945 0.01289 2.41198 D198 -0.74626 0.00086 -0.00428 0.01079 0.00648 -0.73978 D199 -1.80835 0.00036 0.00031 0.00366 0.00396 -1.80439 D200 1.32950 0.00025 0.00258 -0.00501 -0.00245 1.32704 D201 0.19149 -0.00092 -0.00441 0.01025 0.00588 0.19738 D202 -2.95384 -0.00103 -0.00214 0.00158 -0.00053 -2.95437 D203 1.62903 -0.00089 0.01405 -0.03578 -0.02172 1.60731 D204 -0.45425 -0.00119 0.00796 -0.03075 -0.02281 -0.47706 D205 -2.56997 -0.00039 0.00870 -0.02862 -0.01996 -2.58994 D206 -0.49841 -0.00173 0.00240 -0.01743 -0.01499 -0.51339 D207 -2.58169 -0.00203 -0.00370 -0.01241 -0.01607 -2.59776 D208 1.58578 -0.00124 -0.00295 -0.01027 -0.01323 1.57255 D209 -2.58379 0.00072 0.02074 -0.03201 -0.01127 -2.59506 D210 1.61611 0.00042 0.01464 -0.02698 -0.01235 1.60376 D211 -0.49961 0.00121 0.01538 -0.02485 -0.00951 -0.50912 D212 1.10339 0.00077 -0.00332 0.01798 0.01463 1.11802 D213 -1.04489 0.00071 -0.01348 0.03506 0.02163 -1.02326 D214 -3.05065 0.00003 -0.01002 0.02200 0.01194 -3.03872 D215 1.05455 -0.00181 0.01580 -0.05942 -0.04368 1.01087 D216 -3.10344 -0.00127 0.02228 -0.06397 -0.04169 3.13805 D217 -1.05950 -0.00076 0.02122 -0.06222 -0.04094 -1.10044 D218 -0.51984 0.00080 -0.00449 0.01093 0.00641 -0.51343 D219 1.54121 -0.00025 0.00171 -0.01044 -0.00878 1.53243 D220 -2.69900 -0.00263 -0.00321 -0.01748 -0.02067 -2.71967 D221 1.55961 0.00125 0.00166 0.00308 0.00472 1.56433 D222 -2.66253 0.00021 0.00786 -0.01829 -0.01047 -2.67299 D223 -0.61955 -0.00218 0.00294 -0.02532 -0.02236 -0.64191 D224 -2.63728 0.00152 0.00333 0.00246 0.00578 -2.63150 D225 -0.57622 0.00047 0.00953 -0.01891 -0.00941 -0.58564 D226 1.46676 -0.00191 0.00461 -0.02595 -0.02131 1.44545 D227 1.29497 0.00025 0.00447 0.00338 0.00788 1.30285 D228 -2.84832 0.00029 -0.00245 0.00890 0.00643 -2.84189 D229 -0.79047 0.00076 0.00237 0.00832 0.01070 -0.77977 D230 -1.02469 0.00388 0.01188 -0.00828 0.00352 -1.02117 D231 1.06127 0.00003 0.00494 -0.00529 -0.00035 1.06092 D232 -3.11565 -0.00101 0.00001 -0.01115 -0.01122 -3.12688 D233 -3.06429 0.00340 -0.00037 0.02175 0.02133 -3.04296 D234 -0.97833 -0.00044 -0.00730 0.02474 0.01746 -0.96087 D235 1.12794 -0.00149 -0.01223 0.01888 0.00658 1.13452 D236 1.18201 0.00376 0.00898 0.01076 0.01976 1.20177 D237 -3.01521 -0.00009 0.00205 0.01376 0.01589 -2.99933 D238 -0.90895 -0.00113 -0.00289 0.00789 0.00501 -0.90394 D239 0.94610 0.00031 -0.02225 0.05081 0.02863 0.97473 D240 -1.22690 -0.00033 -0.02115 0.03351 0.01230 -1.21460 D241 2.99352 -0.00024 -0.01679 0.02972 0.01291 3.00643 D242 0.01002 -0.00046 -0.00006 -0.00831 -0.00835 0.00167 D243 -3.12783 -0.00036 -0.00227 0.00051 -0.00179 -3.12961 Item Value Threshold Converged? Maximum Force 0.031211 0.000450 NO RMS Force 0.003712 0.000300 NO Maximum Displacement 1.952233 0.001800 NO RMS Displacement 0.327138 0.001200 NO Predicted change in Energy=-1.403405D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 17:34:28 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 -7.477763 0.138948 0.881796 2 6 0 -5.544285 0.231771 -0.499290 3 6 0 -6.322172 1.122912 -1.464637 4 6 0 -7.778464 0.637795 -1.545800 5 6 0 -8.287245 0.249022 -0.180319 6 1 0 -5.887569 1.012243 -2.452448 7 1 0 -8.357265 1.485105 -1.919654 8 1 0 -9.348087 0.087934 -0.031429 9 1 0 -5.607002 -0.807075 -0.806156 10 8 0 -6.120698 0.331834 0.827791 11 8 0 -4.239252 0.690176 -0.435660 12 8 0 -6.239814 2.491123 -1.102419 13 1 0 -6.450613 2.551170 -0.154692 14 8 0 -7.798731 -0.451477 -2.482932 15 1 0 -8.705464 -0.796545 -2.519597 16 6 0 -8.014716 -0.114710 2.277925 17 8 0 -7.624497 -1.222033 2.930633 18 8 0 -8.810531 0.639293 2.770998 19 6 0 -6.835923 -2.238622 2.289672 20 1 0 -5.877108 -1.858554 1.962837 21 1 0 -6.691734 -3.003714 3.044104 22 1 0 -7.369717 -2.664643 1.440475 23 6 0 -2.297445 -0.876309 -0.533323 24 6 0 -0.884726 0.975858 -1.017300 25 6 0 -1.679874 1.908642 -0.085744 26 6 0 -2.429200 1.098032 0.994247 27 6 0 -3.248143 -0.022359 0.327348 28 1 0 -1.537268 -1.281914 0.140821 29 1 0 -2.419529 2.421302 -0.693014 30 1 0 -1.694271 0.635327 1.652065 31 1 0 -3.726855 -0.617319 1.099944 32 1 0 -0.524557 1.513550 -1.883550 33 8 0 -1.656673 -0.086633 -1.534270 34 8 0 0.225961 0.516512 -0.249438 35 8 0 -0.840324 2.920801 0.443380 36 1 0 -0.184136 2.469034 0.999643 37 8 0 -3.243261 1.903285 1.818412 38 1 0 -3.940952 2.254556 1.237520 39 6 0 -2.927222 -2.110380 -1.179054 40 8 0 -2.262520 -2.508371 -2.261170 41 8 0 -3.860739 -2.704942 -0.687167 42 6 0 -2.757733 -3.714647 -2.876382 43 1 0 -2.701515 -4.549815 -2.181522 44 1 0 -3.791312 -3.584993 -3.189545 45 1 0 -2.122019 -3.892204 -3.735448 46 6 0 2.567652 0.626585 -0.759908 47 6 0 3.604943 -0.847059 0.763771 48 6 0 2.926240 -1.944726 -0.099003 49 6 0 1.448658 -1.606657 -0.376726 50 6 0 1.262892 -0.151859 -0.966861 51 1 0 3.335020 0.237559 -1.430468 52 1 0 2.941274 -2.867529 0.479850 53 1 0 1.108271 -2.334042 -1.103783 54 1 0 1.004970 -0.213549 -2.018762 55 1 0 3.513856 -1.073880 1.821374 56 8 0 2.977717 0.416877 0.598271 57 8 0 4.966526 -0.784199 0.414628 58 8 0 3.564941 -2.115950 -1.352923 59 1 0 4.449153 -2.475855 -1.166116 60 8 0 0.659918 -1.810727 0.790749 61 1 0 0.723834 -0.999676 1.322216 62 6 0 2.437652 2.115684 -1.075720 63 8 0 3.203883 2.874833 -0.275604 64 8 0 1.761481 2.531811 -1.981111 65 6 0 3.095254 4.296367 -0.513479 66 1 0 3.451290 4.544193 -1.510993 67 1 0 2.058664 4.609787 -0.419025 68 1 0 3.710241 4.769793 0.242257 69 6 0 7.227585 -1.375442 0.966124 70 6 0 7.482856 0.629210 -0.384609 71 6 0 6.713504 1.539319 0.615993 72 6 0 6.211520 0.760238 1.844563 73 6 0 5.936197 -0.703921 1.464847 74 1 0 7.766932 -1.745653 1.834937 75 1 0 5.850883 1.954898 0.094105 76 1 0 7.021837 0.781149 2.570022 77 1 0 5.568109 -1.240543 2.336470 78 1 0 6.816900 0.224654 -1.143639 79 8 0 8.123234 -0.459282 0.319139 80 8 0 8.472521 1.328016 -1.053020 81 1 0 9.054185 1.683377 -0.353072 82 8 0 7.562848 2.579831 1.094739 83 1 0 7.658594 3.227791 0.377705 84 8 0 5.099599 1.358508 2.478841 85 1 0 4.386860 1.471448 1.819530 86 6 0 6.936217 -2.584607 0.042408 87 8 0 7.745325 -2.634832 -1.018423 88 8 0 6.075109 -3.392218 0.274985 89 1 0 8.338849 -1.855503 -0.925195 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1288746 0.0224777 0.0213835 Leave Link 202 at Sat Mar 29 17:34:28 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 7729.4788702139 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 Sat Mar 29 17:34:28 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= 1.12D-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= 681 681 687 693 693 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 17:34:31 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 Sat Mar 29 17:34:31 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= 0.018713 0.023779 -0.032464 Rot= 0.999995 0.002891 -0.000079 0.001578 Ang= 0.38 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= -2856.87705783169 Leave Link 401 at Sat Mar 29 17:34:36 2014, MaxMem= 1048576000 cpu: 43.2 (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= -2856.63950058641 DIIS: error= 9.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.63950058641 IErMin= 1 ErrMin= 9.54D-03 ErrMax= 9.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-01 BMatP= 1.77D-01 IDIUse=3 WtCom= 9.05D-01 WtEn= 9.54D-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=7.97D-04 MaxDP=6.47D-02 OVMax= 8.87D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 7.95D-04 CP: 9.96D-01 E= -2856.94901484994 Delta-E= -0.309514263527 Rises=F Damp=F DIIS: error= 2.16D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.94901484994 IErMin= 2 ErrMin= 2.16D-03 ErrMax= 2.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-03 BMatP= 1.77D-01 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.16D-02 Coeff-Com: -0.784D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.767D-02 0.101D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=2.13D-04 MaxDP=2.51D-02 DE=-3.10D-01 OVMax= 3.30D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.09D-04 CP: 9.96D-01 1.05D+00 E= -2856.94107959257 Delta-E= 0.007935257365 Rises=F Damp=F DIIS: error= 3.45D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.94901484994 IErMin= 2 ErrMin= 2.16D-03 ErrMax= 3.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-02 BMatP= 7.62D-03 IDIUse=3 WtCom= 1.46D-01 WtEn= 8.54D-01 Coeff-Com: -0.476D-01 0.663D+00 0.384D+00 Coeff-En: 0.000D+00 0.672D+00 0.328D+00 Coeff: -0.693D-02 0.671D+00 0.336D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=1.66D-02 DE= 7.94D-03 OVMax= 2.55D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.39D-05 CP: 9.96D-01 1.07D+00 4.42D-01 E= -2856.95623188954 Delta-E= -0.015152296970 Rises=F Damp=F DIIS: error= 3.31D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95623188954 IErMin= 4 ErrMin= 3.31D-04 ErrMax= 3.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-04 BMatP= 7.62D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03 Coeff-Com: -0.237D-01 0.280D+00 0.148D+00 0.596D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.236D-01 0.279D+00 0.148D+00 0.597D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=2.51D-03 DE=-1.52D-02 OVMax= 3.99D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.16D-05 CP: 9.96D-01 1.08D+00 4.36D-01 7.80D-01 E= -2856.95635186977 Delta-E= -0.000119980225 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95635186977 IErMin= 5 ErrMin= 2.37D-04 ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 2.44D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: -0.584D-02 0.519D-01 0.208D-01 0.403D+00 0.530D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.304D+00 0.696D+00 Coeff: -0.583D-02 0.518D-01 0.208D-01 0.403D+00 0.530D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.16D-03 DE=-1.20D-04 OVMax= 2.07D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 6.35D-06 CP: 9.96D-01 1.08D+00 4.34D-01 8.78D-01 6.60D-01 E= -2856.95642986753 Delta-E= -0.000077997758 Rises=F Damp=F DIIS: error= 3.96D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95642986753 IErMin= 6 ErrMin= 3.96D-05 ErrMax= 3.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-06 BMatP= 1.09D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.955D-03 0.259D-02-0.179D-02 0.144D+00 0.251D+00 0.604D+00 Coeff: -0.955D-03 0.259D-02-0.179D-02 0.144D+00 0.251D+00 0.604D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=3.33D-04 DE=-7.80D-05 OVMax= 3.65D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.95622768657 Delta-E= 0.000202180961 Rises=F Damp=F DIIS: error= 7.78D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95622768657 IErMin= 1 ErrMin= 7.78D-05 ErrMax= 7.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-06 BMatP= 7.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=3.33D-04 DE= 2.02D-04 OVMax= 5.53D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -2856.95623305098 Delta-E= -0.000005364411 Rises=F Damp=F DIIS: error= 2.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95623305098 IErMin= 2 ErrMin= 2.92D-05 ErrMax= 2.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 7.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D+00 0.748D+00 Coeff: 0.252D+00 0.748D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=4.41D-04 DE=-5.36D-06 OVMax= 7.56D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.22D-06 CP: 1.00D+00 9.95D-01 E= -2856.95623225892 Delta-E= 0.000000792053 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95623305098 IErMin= 2 ErrMin= 2.92D-05 ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 1.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-02 0.553D+00 0.444D+00 Coeff: 0.385D-02 0.553D+00 0.444D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=2.29D-04 DE= 7.92D-07 OVMax= 4.57D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.52D-07 CP: 1.00D+00 1.01D+00 4.64D-01 E= -2856.95623459577 Delta-E= -0.000002336843 Rises=F Damp=F DIIS: error= 6.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95623459577 IErMin= 4 ErrMin= 6.67D-06 ErrMax= 6.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-08 BMatP= 1.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-02 0.326D+00 0.280D+00 0.399D+00 Coeff: -0.514D-02 0.326D+00 0.280D+00 0.399D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=3.74D-05 DE=-2.34D-06 OVMax= 5.10D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 1.00D+00 1.01D+00 4.65D-01 4.64D-01 E= -2856.95623466517 Delta-E= -0.000000069405 Rises=F Damp=F DIIS: error= 8.40D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95623466517 IErMin= 5 ErrMin= 8.40D-07 ErrMax= 8.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 8.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-02 0.159D+00 0.138D+00 0.221D+00 0.486D+00 Coeff: -0.296D-02 0.159D+00 0.138D+00 0.221D+00 0.486D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=5.76D-08 MaxDP=6.43D-06 DE=-6.94D-08 OVMax= 1.13D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.05D-08 CP: 1.00D+00 1.01D+00 4.66D-01 4.71D-01 8.03D-01 E= -2856.95623466637 Delta-E= -0.000000001201 Rises=F Damp=F DIIS: error= 2.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95623466637 IErMin= 6 ErrMin= 2.78D-07 ErrMax= 2.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-10 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-03 0.289D-01 0.257D-01 0.502D-01 0.264D+00 0.632D+00 Coeff: -0.696D-03 0.289D-01 0.257D-01 0.502D-01 0.264D+00 0.632D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=2.77D-06 DE=-1.20D-09 OVMax= 6.08D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 1.01D+00 4.66D-01 4.78D-01 8.57D-01 CP: 7.74D-01 E= -2856.95623466699 Delta-E= -0.000000000620 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95623466699 IErMin= 7 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-11 BMatP= 2.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03 0.198D-03 0.644D-03 0.658D-02 0.108D+00 0.389D+00 Coeff-Com: 0.495D+00 Coeff: -0.103D-03 0.198D-03 0.644D-03 0.658D-02 0.108D+00 0.389D+00 Coeff: 0.495D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=8.85D-09 MaxDP=1.33D-06 DE=-6.20D-10 OVMax= 2.30D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.60D-09 CP: 1.00D+00 1.01D+00 4.66D-01 4.79D-01 8.68D-01 CP: 8.26D-01 6.11D-01 E= -2856.95623466681 Delta-E= 0.000000000184 Rises=F Damp=F DIIS: error= 4.03D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.95623466699 IErMin= 8 ErrMin= 4.03D-08 ErrMax= 4.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-12 BMatP= 4.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-04-0.434D-02-0.358D-02-0.425D-02 0.178D-01 0.116D+00 Coeff-Com: 0.273D+00 0.606D+00 Coeff: 0.491D-04-0.434D-02-0.358D-02-0.425D-02 0.178D-01 0.116D+00 Coeff: 0.273D+00 0.606D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.52D-09 MaxDP=2.75D-07 DE= 1.84D-10 OVMax= 5.02D-07 SCF Done: E(RB3LYP) = -2856.95623467 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0085 KE= 2.832825428298D+03 PE=-2.215191869036D+04 EE= 8.732658157180D+03 Leave Link 502 at Sat Mar 29 17:38:03 2014, MaxMem= 1048576000 cpu: 1642.9 (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 Sat Mar 29 17:38:03 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 Sat Mar 29 17:38:03 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 17:38:57 2014, MaxMem= 1048576000 cpu: 427.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.97410929D+00-7.26452305D-01-1.01227254D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001951236 0.000361535 0.000376965 2 6 0.003240735 0.003228457 -0.000265511 3 6 -0.001634746 0.000093782 0.002805198 4 6 0.001639202 -0.004956784 0.003308422 5 6 0.000092765 0.000421759 -0.001373096 6 1 0.003312425 0.002634079 -0.004856963 7 1 -0.003908303 0.002348566 -0.002938816 8 1 -0.002162380 0.001064334 0.000159498 9 1 -0.000992966 -0.007808084 -0.001092612 10 8 0.000316152 -0.000662659 0.003993952 11 8 0.001046487 -0.001075741 -0.004087386 12 8 0.000049199 -0.002359079 0.001399309 13 1 -0.000741934 0.000520880 -0.000977657 14 8 -0.000260842 0.001848531 0.001261459 15 1 0.000869077 -0.000126910 0.000524684 16 6 0.003797159 -0.004624322 -0.011714779 17 8 0.002857297 -0.000991578 0.004150923 18 8 -0.006673107 0.005815743 0.006382965 19 6 -0.004103469 0.001362419 0.000092313 20 1 0.005691829 0.002730046 -0.001492017 21 1 0.000388630 -0.002981540 0.003142525 22 1 -0.001814549 -0.000863477 -0.002878063 23 6 -0.004928297 0.002759310 -0.003588476 24 6 -0.000875767 -0.003254215 0.004412419 25 6 0.002442231 -0.001149637 0.002303717 26 6 0.000014578 0.002632422 -0.000226613 27 6 0.000696898 0.003171229 -0.002375174 28 1 0.003417693 -0.001978710 0.003689293 29 1 -0.003273986 0.002948448 -0.003556942 30 1 0.002762061 -0.001684572 0.004256315 31 1 -0.001605523 -0.004361284 0.002033122 32 1 0.002538074 0.003606242 -0.005883385 33 8 0.000356547 0.001362040 0.001360759 34 8 -0.000898301 0.000303301 0.000765107 35 8 -0.001564988 -0.001933288 0.001444874 36 1 0.000436956 0.000324121 -0.000956321 37 8 0.001105775 0.000271447 -0.002053811 38 1 -0.000056118 -0.001014345 0.001017961 39 6 0.003658944 0.008027542 0.004719778 40 8 0.001215839 -0.002705289 -0.005560906 41 8 -0.008128726 -0.002510440 0.002576493 42 6 -0.000258877 0.001466058 0.001622053 43 1 0.000452093 -0.002182894 0.002734188 44 1 -0.003271458 0.001005842 -0.000730113 45 1 0.003312492 0.000401436 -0.003207535 46 6 -0.001795712 0.003850088 0.001953788 47 6 -0.000292092 -0.000505011 -0.002551376 48 6 -0.000890434 0.003382469 -0.000758112 49 6 0.000147306 0.004578977 0.001885206 50 6 0.001840697 -0.002240394 0.004535581 51 1 0.002186952 -0.002370267 -0.003579824 52 1 0.000868335 -0.005210425 0.001378529 53 1 -0.004110556 -0.003552476 -0.003778267 54 1 -0.000139331 0.000558346 -0.005020458 55 1 -0.002120058 -0.000518266 0.005438958 56 8 0.003782880 0.001913072 0.001790030 57 8 0.001120319 0.000926143 -0.003006462 58 8 -0.001032397 -0.000174069 0.000583889 59 1 -0.000153890 -0.000171072 0.000288698 60 8 0.004850640 -0.000178919 0.000895787 61 1 -0.001718195 0.000413346 -0.001446440 62 6 0.002919712 -0.009949449 0.009289572 63 8 -0.000682072 0.003283227 0.000243998 64 8 -0.004184460 0.004564317 -0.008224932 65 6 -0.000672409 -0.001888356 -0.000532241 66 1 0.001360496 0.000181288 -0.003248287 67 1 -0.003589214 0.000632661 0.000535634 68 1 0.002776150 0.001035654 0.003481247 69 6 -0.003867936 0.003712621 -0.002782130 70 6 0.000275217 0.003048985 0.002722012 71 6 0.002232045 -0.001635270 0.001722129 72 6 -0.003976059 -0.000430493 -0.003582423 73 6 -0.000265269 0.002874886 -0.003631630 74 1 0.003740251 -0.002329762 0.003666103 75 1 -0.003077416 0.002594156 -0.002901271 76 1 0.003147504 -0.000746960 0.004679888 77 1 -0.001566770 -0.002651657 0.003998762 78 1 -0.003831965 -0.001413901 -0.002574785 79 8 0.001301872 -0.002910815 0.000821270 80 8 0.003013652 -0.001613197 0.001752372 81 1 -0.001274195 0.000937974 -0.001111772 82 8 0.001224136 -0.000821191 -0.001555213 83 1 -0.001218246 0.000224469 0.000997386 84 8 0.000072597 0.000430152 -0.002187865 85 1 0.001025711 -0.001269238 -0.000123613 86 6 0.007229771 0.011518469 0.003298004 87 8 0.000584860 -0.001028988 -0.001086272 88 8 -0.007364437 -0.008780384 -0.000289293 89 1 0.001613976 0.000244542 -0.002704291 ------------------------------------------------------------------- Cartesian Forces: Max 0.011714779 RMS 0.003099306 Leave Link 716 at Sat Mar 29 17:38:57 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012755107 RMS 0.002153976 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 = .21540D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.24D-03 DEPred=-1.40D-02 R= 3.02D-01 Trust test= 3.02D-01 RLast= 5.27D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00322 0.00323 0.00465 0.00495 0.00506 Eigenvalues --- 0.00517 0.00527 0.00581 0.00674 0.00679 Eigenvalues --- 0.00945 0.00970 0.01055 0.01078 0.01109 Eigenvalues --- 0.01268 0.01276 0.01294 0.01306 0.01312 Eigenvalues --- 0.01332 0.01336 0.01372 0.01399 0.01408 Eigenvalues --- 0.01432 0.01457 0.01503 0.01515 0.01523 Eigenvalues --- 0.01541 0.01566 0.01573 0.01599 0.01611 Eigenvalues --- 0.01621 0.01725 0.01828 0.01985 0.02161 Eigenvalues --- 0.02166 0.02238 0.02258 0.02547 0.02894 Eigenvalues --- 0.03014 0.03046 0.03198 0.03480 0.03699 Eigenvalues --- 0.04224 0.04325 0.04347 0.04432 0.04490 Eigenvalues --- 0.04494 0.04566 0.04689 0.04799 0.04835 Eigenvalues --- 0.04858 0.04868 0.04935 0.04952 0.05082 Eigenvalues --- 0.05171 0.05219 0.05287 0.05434 0.05503 Eigenvalues --- 0.05550 0.05807 0.05937 0.05988 0.06135 Eigenvalues --- 0.06332 0.06428 0.06525 0.06567 0.06634 Eigenvalues --- 0.06709 0.06725 0.06817 0.06936 0.06976 Eigenvalues --- 0.07036 0.07121 0.07163 0.07263 0.07391 Eigenvalues --- 0.07470 0.08096 0.08592 0.08649 0.09196 Eigenvalues --- 0.09222 0.09425 0.09686 0.10024 0.10197 Eigenvalues --- 0.10254 0.10529 0.10623 0.10648 0.10702 Eigenvalues --- 0.10780 0.11040 0.11322 0.12028 0.12666 Eigenvalues --- 0.12892 0.14717 0.14795 0.15174 0.15549 Eigenvalues --- 0.15917 0.15956 0.15997 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 0.16003 0.16239 Eigenvalues --- 0.16590 0.16802 0.17041 0.17098 0.17430 Eigenvalues --- 0.17723 0.18029 0.19135 0.19321 0.19466 Eigenvalues --- 0.19543 0.19636 0.19963 0.20133 0.20480 Eigenvalues --- 0.20554 0.20989 0.21291 0.21489 0.23556 Eigenvalues --- 0.24770 0.24942 0.24964 0.24989 0.24993 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25376 0.26119 0.26244 Eigenvalues --- 0.26474 0.26637 0.27087 0.27228 0.27465 Eigenvalues --- 0.27575 0.27600 0.27829 0.27938 0.27988 Eigenvalues --- 0.28380 0.28431 0.28473 0.30017 0.30404 Eigenvalues --- 0.30561 0.30612 0.30686 0.30716 0.30745 Eigenvalues --- 0.30772 0.30831 0.30864 0.30889 0.30926 Eigenvalues --- 0.31022 0.31095 0.31134 0.31143 0.31151 Eigenvalues --- 0.31264 0.31560 0.31638 0.31667 0.31717 Eigenvalues --- 0.31774 0.31840 0.31901 0.31929 0.31941 Eigenvalues --- 0.31948 0.31989 0.32268 0.33679 0.33756 Eigenvalues --- 0.37905 0.38197 0.38265 0.39516 0.39812 Eigenvalues --- 0.40641 0.40771 0.40815 0.40969 0.41210 Eigenvalues --- 0.41531 0.41603 0.42084 0.42143 0.42215 Eigenvalues --- 0.42752 0.42853 0.43338 0.43495 0.43548 Eigenvalues --- 0.44166 0.44513 0.44650 0.44735 0.46101 Eigenvalues --- 0.46645 0.50331 0.51991 0.52659 0.52794 Eigenvalues --- 0.53162 0.53248 0.53335 0.53360 0.53623 Eigenvalues --- 0.53804 0.53904 0.53930 0.53996 0.54140 Eigenvalues --- 0.54408 0.54893 0.87218 0.89262 0.90341 Eigenvalues --- 0.91344 RFO step: Lambda=-8.94187811D-03 EMin= 3.21910115D-03 Quartic linear search produced a step of -0.42083. Iteration 1 RMS(Cart)= 0.20416664 RMS(Int)= 0.00592068 Iteration 2 RMS(Cart)= 0.02594473 RMS(Int)= 0.00015507 Iteration 3 RMS(Cart)= 0.00024996 RMS(Int)= 0.00013627 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013627 ITry= 1 IFail=0 DXMaxC= 1.16D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53214 0.00096 -0.00197 0.00326 0.00128 2.53342 R2 2.59227 -0.00089 0.00021 0.00534 0.00555 2.59781 R3 2.86706 -0.00226 -0.00979 0.00342 -0.00637 2.86068 R4 2.88524 0.00158 0.00232 0.00371 0.00602 2.89126 R5 2.05042 0.00784 0.00183 0.02283 0.02466 2.07508 R6 2.74070 0.00154 -0.00279 0.01071 0.00795 2.74864 R7 2.61663 -0.00083 0.00430 0.01188 0.01617 2.63281 R8 2.90472 0.00208 0.00234 0.00667 0.00902 2.91374 R9 2.05007 0.00548 -0.00003 0.02608 0.02606 2.07612 R10 2.67914 -0.00170 0.00037 -0.00536 -0.00498 2.67416 R11 2.85001 -0.00110 -0.00019 -0.00686 -0.00706 2.84294 R12 2.06380 0.00490 0.00144 0.02238 0.02382 2.08762 R13 2.71565 -0.00248 0.00005 -0.00816 -0.00812 2.70753 R14 2.04711 0.00198 0.00011 0.00905 0.00915 2.05626 R15 2.72028 -0.00188 -0.00407 0.00734 0.00327 2.72354 R16 1.83822 -0.00076 -0.00008 -0.00242 -0.00250 1.83572 R17 1.83467 -0.00079 0.00009 -0.00266 -0.00257 1.83210 R18 2.53848 0.00296 0.00536 0.01025 0.01561 2.55408 R19 2.27158 0.01068 0.00163 0.01657 0.01821 2.28979 R20 2.71630 0.00042 0.00220 -0.00271 -0.00051 2.71579 R21 2.04458 0.00645 0.00306 0.01467 0.01773 2.06230 R22 2.04870 0.00434 -0.00010 0.02156 0.02146 2.07015 R23 2.05934 0.00347 0.00066 0.01488 0.01554 2.07488 R24 2.91154 -0.00769 -0.00687 0.00648 -0.00038 2.91116 R25 2.06738 0.00538 0.00195 0.02253 0.02448 2.09186 R26 2.69647 -0.00032 0.00038 0.00149 0.00186 2.69833 R27 2.88857 -0.00250 -0.00514 -0.00674 -0.01188 2.87669 R28 2.90928 0.00135 0.00101 -0.00127 -0.00027 2.90901 R29 2.04337 0.00735 -0.00122 0.03587 0.03465 2.07803 R30 2.66716 -0.00100 0.00296 -0.00414 -0.00120 2.66596 R31 2.69525 -0.00070 0.00103 0.00014 0.00118 2.69643 R32 2.91836 0.00067 -0.00038 -0.00238 -0.00276 2.91560 R33 2.05163 0.00561 -0.00002 0.02715 0.02713 2.07876 R34 2.67867 -0.00163 -0.00039 -0.00625 -0.00664 2.67203 R35 2.90963 0.00216 0.00089 0.00729 0.00819 2.91782 R36 2.05880 0.00515 0.00011 0.02368 0.02379 2.08259 R37 2.66604 -0.00163 0.00012 -0.00466 -0.00453 2.66150 R38 2.05281 0.00454 0.00016 0.02031 0.02047 2.07328 R39 2.69685 0.00071 0.00067 0.00086 0.00152 2.69837 R40 1.83615 -0.00040 -0.00027 -0.00154 -0.00181 1.83434 R41 1.83955 -0.00093 -0.00077 -0.00171 -0.00249 1.83706 R42 2.51497 0.00551 0.00391 0.01167 0.01558 2.53055 R43 2.28876 0.00854 0.00211 0.01218 0.01430 2.30306 R44 2.72463 -0.00084 -0.00210 -0.00177 -0.00387 2.72076 R45 2.05581 0.00344 0.00006 0.01637 0.01642 2.07223 R46 2.05552 0.00344 0.00005 0.01640 0.01645 2.07197 R47 2.04724 0.00442 0.00012 0.02062 0.02075 2.06799 R48 2.89764 -0.00116 0.00366 -0.01249 -0.00880 2.88884 R49 2.06131 0.00458 0.00158 0.02203 0.02361 2.08492 R50 2.71015 0.00020 -0.00234 0.00288 0.00051 2.71066 R51 2.88705 -0.00223 -0.00397 -0.00907 -0.01304 2.87401 R52 2.93358 0.00159 0.00239 0.00258 0.00499 2.93857 R53 2.05126 0.00558 0.00005 0.02503 0.02508 2.07634 R54 2.68470 -0.00065 0.00151 0.00358 0.00514 2.68984 R55 2.65892 0.00114 0.00471 0.00608 0.01079 2.66971 R56 2.91206 0.00064 0.00010 0.00208 0.00212 2.91418 R57 2.05873 0.00516 0.00050 0.02375 0.02425 2.08298 R58 2.67886 -0.00126 -0.00009 -0.00349 -0.00358 2.67528 R59 2.98744 -0.00039 -0.00303 0.00069 -0.00235 2.98509 R60 2.04716 0.00621 0.00032 0.02894 0.02926 2.07642 R61 2.69029 -0.00222 0.00100 -0.00854 -0.00754 2.68275 R62 2.05001 0.00487 0.00051 0.02301 0.02353 2.07353 R63 2.70546 -0.00132 -0.00240 0.00755 0.00515 2.71061 R64 1.83825 -0.00002 -0.00005 -0.00040 -0.00044 1.83780 R65 1.83639 -0.00056 -0.00038 -0.00164 -0.00202 1.83437 R66 2.53787 0.00167 0.00314 0.00666 0.00979 2.54766 R67 2.27561 0.01011 0.00130 0.01583 0.01713 2.29274 R68 2.73139 -0.00007 -0.00208 -0.00178 -0.00386 2.72752 R69 2.05556 0.00346 0.00007 0.01636 0.01643 2.07199 R70 2.05422 0.00365 0.00002 0.01702 0.01704 2.07126 R71 2.04709 0.00446 0.00013 0.02086 0.02099 2.06807 R72 2.90757 0.00067 0.00290 -0.00159 0.00134 2.90891 R73 2.05519 0.00558 0.00127 0.02543 0.02669 2.08189 R74 2.71235 -0.00197 -0.00120 -0.00842 -0.00963 2.70272 R75 2.92769 -0.00144 -0.00963 -0.00445 -0.01409 2.91360 R76 2.94058 -0.00104 0.00123 -0.00819 -0.00697 2.93360 R77 2.05563 0.00467 0.00067 0.02202 0.02269 2.07832 R78 2.73205 0.00138 -0.00017 -0.00153 -0.00174 2.73031 R79 2.61476 0.00059 0.00314 0.00295 0.00608 2.62084 R80 2.90818 0.00053 0.00049 0.00436 0.00486 2.91304 R81 2.06074 0.00481 0.00092 0.01982 0.02074 2.08148 R82 2.69460 -0.00062 -0.00056 -0.00246 -0.00302 2.69158 R83 2.90536 -0.00174 -0.00306 0.00869 0.00564 2.91100 R84 2.05567 0.00545 0.00037 0.02588 0.02624 2.08192 R85 2.67021 -0.00226 0.00081 -0.00806 -0.00726 2.66295 R86 2.05553 0.00504 0.00009 0.02312 0.02321 2.07874 R87 1.84628 -0.00121 -0.00150 -0.00245 -0.00396 1.84232 R88 1.83523 -0.00071 -0.00018 -0.00224 -0.00242 1.83281 R89 1.84715 -0.00081 -0.00051 -0.00269 -0.00320 1.84395 R90 2.52301 0.00438 0.00256 0.01244 0.01500 2.53800 R91 2.27383 0.01111 0.00271 0.01655 0.01926 2.29309 R92 1.85955 0.00091 -0.00219 0.00112 -0.00107 1.85848 A1 2.15902 0.00191 0.00020 -0.00221 -0.00203 2.15699 A2 2.12862 0.00107 0.00865 -0.01023 -0.00147 2.12714 A3 1.99310 -0.00291 -0.00792 0.01267 0.00487 1.99797 A4 1.92896 0.00027 0.00568 -0.00758 -0.00195 1.92701 A5 1.91323 0.00020 0.00375 -0.00152 0.00222 1.91546 A6 1.89232 0.00205 0.00422 -0.01679 -0.01255 1.87978 A7 1.87745 -0.00033 -0.00242 0.00875 0.00639 1.88384 A8 1.96540 -0.00092 -0.00963 0.02013 0.01052 1.97592 A9 1.88567 -0.00131 -0.00169 -0.00298 -0.00465 1.88102 A10 1.90909 -0.00077 0.00162 0.00223 0.00376 1.91285 A11 1.88816 0.00034 0.00133 0.00120 0.00245 1.89061 A12 1.95211 0.00043 -0.00113 0.00246 0.00136 1.95347 A13 1.87473 0.00114 0.00047 0.01555 0.01598 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D88 -0.89819 0.00085 0.00203 -0.01753 -0.01549 -0.91369 D89 1.16049 0.00079 0.00134 0.00193 0.00328 1.16378 D90 -3.07294 0.00047 -0.00054 -0.00481 -0.00536 -3.07830 D91 1.15098 0.00058 0.00511 -0.00919 -0.00408 1.14691 D92 -3.07351 0.00053 0.00442 0.01027 0.01470 -3.05881 D93 -1.02376 0.00021 0.00254 0.00353 0.00606 -1.01770 D94 -3.08594 0.00042 0.00419 -0.00889 -0.00471 -3.09066 D95 -1.02725 0.00036 0.00350 0.01056 0.01406 -1.01319 D96 1.02250 0.00004 0.00162 0.00382 0.00542 1.02792 D97 -1.12959 0.00048 -0.00941 0.00511 -0.00429 -1.13388 D98 1.05995 0.00048 -0.01054 -0.00430 -0.01486 1.04509 D99 3.12636 0.00078 -0.00952 0.00006 -0.00946 3.11690 D100 -1.14749 0.00233 0.00481 -0.00269 0.00212 -1.14537 D101 0.96827 -0.00090 0.00020 -0.00009 0.00008 0.96835 D102 3.08886 -0.00105 -0.00330 -0.00528 -0.00857 3.08028 D103 3.07270 0.00206 0.00596 -0.02083 -0.01489 3.05781 D104 -1.09473 -0.00117 0.00134 -0.01823 -0.01693 -1.11167 D105 1.02585 -0.00132 -0.00216 -0.02342 -0.02558 1.00027 D106 1.04433 0.00231 0.00667 -0.01516 -0.00848 1.03585 D107 -3.12310 -0.00092 0.00206 -0.01257 -0.01052 -3.13362 D108 -1.00252 -0.00107 -0.00144 -0.01776 -0.01917 -1.02169 D109 1.14744 0.00027 -0.00827 0.00234 -0.00594 1.14150 D110 -1.01306 0.00090 -0.00760 0.00995 0.00235 -1.01071 D111 -3.06213 0.00069 -0.00875 0.00481 -0.00394 -3.06607 D112 2.10430 -0.00104 0.01271 -0.07277 -0.05999 2.04431 D113 -2.12138 -0.00061 0.01201 -0.06161 -0.04968 -2.17106 D114 -0.01927 0.00014 0.00510 -0.03245 -0.02734 -0.04661 D115 3.08173 0.00074 0.00993 0.03340 0.04251 3.12424 D116 0.03649 -0.00091 -0.00821 -0.03201 -0.03940 -0.00291 D117 -1.06043 -0.00017 -0.00040 -0.00251 -0.00288 -1.06331 D118 1.04590 0.00012 0.00015 0.00152 0.00165 1.04755 D119 3.13264 0.00002 -0.00015 -0.00004 -0.00020 3.13243 D120 -2.97420 0.00025 -0.01055 0.02400 0.01333 -2.96087 D121 1.24346 0.00011 -0.00419 0.00246 -0.00175 1.24171 D122 -0.86431 -0.00056 -0.00195 -0.01009 -0.01196 -0.87627 D123 1.24226 -0.00001 -0.01083 0.01758 0.00669 1.24895 D124 -0.82327 -0.00015 -0.00448 -0.00396 -0.00839 -0.83166 D125 -2.93104 -0.00081 -0.00224 -0.01651 -0.01860 -2.94964 D126 -0.90701 0.00049 -0.00652 0.02680 0.02024 -0.88677 D127 -2.97254 0.00034 -0.00016 0.00526 0.00516 -2.96738 D128 1.20287 -0.00032 0.00208 -0.00730 -0.00505 1.19782 D129 1.37927 -0.00023 -0.00587 -0.01790 -0.02379 1.35548 D130 -0.69137 -0.00052 -0.00604 -0.02229 -0.02838 -0.71975 D131 -2.73354 -0.00301 0.00037 -0.05240 -0.05204 -2.78558 D132 2.54474 -0.00124 0.02109 0.00074 0.02200 2.56674 D133 -0.64741 -0.00113 0.00764 -0.00079 0.00701 -0.64041 D134 -1.63855 -0.00165 0.02483 -0.00797 0.01679 -1.62176 D135 1.45248 -0.00154 0.01137 -0.00950 0.00180 1.45428 D136 0.43440 -0.00004 0.01901 0.00991 0.02883 0.46323 D137 -2.75776 0.00007 0.00556 0.00838 0.01384 -2.74391 D138 1.58334 -0.00009 0.00327 0.00343 0.00674 1.59009 D139 -0.45815 -0.00113 0.00266 -0.00823 -0.00555 -0.46370 D140 -2.59630 -0.00099 0.00310 0.00267 0.00577 -2.59053 D141 -0.46023 0.00052 0.00127 0.01101 0.01236 -0.44787 D142 -2.50173 -0.00052 0.00066 -0.00065 0.00007 -2.50166 D143 1.64331 -0.00038 0.00110 0.01025 0.01139 1.65470 D144 -2.60229 0.00221 0.00850 0.01471 0.02324 -2.57905 D145 1.63939 0.00117 0.00789 0.00305 0.01096 1.65035 D146 -0.49875 0.00130 0.00833 0.01395 0.02228 -0.47648 D147 -0.65687 -0.00020 0.00596 0.01168 0.01764 -0.63923 D148 -2.75964 0.00006 0.00069 0.01763 0.01838 -2.74126 D149 1.45967 0.00148 0.00760 0.00453 0.01215 1.47182 D150 -2.36102 -0.00207 -0.02331 -0.04321 -0.06653 -2.42755 D151 -0.24713 -0.00044 -0.01560 -0.04396 -0.05949 -0.30662 D152 1.77184 -0.00307 -0.02432 -0.04468 -0.06907 1.70277 D153 0.90608 -0.00041 -0.00929 -0.02893 -0.03824 0.86785 D154 2.98896 -0.00014 -0.00717 -0.01868 -0.02577 2.96319 D155 -1.29139 -0.00023 -0.01246 -0.02689 -0.03933 -1.33072 D156 2.94935 0.00041 -0.00753 -0.01948 -0.02703 2.92232 D157 -1.25095 0.00068 -0.00541 -0.00923 -0.01457 -1.26552 D158 0.75188 0.00059 -0.01070 -0.01744 -0.02813 0.72375 D159 -1.24735 -0.00038 -0.01000 -0.03008 -0.04009 -1.28745 D160 0.83552 -0.00011 -0.00788 -0.01983 -0.02763 0.80790 D161 2.83836 -0.00020 -0.01317 -0.02803 -0.04119 2.79717 D162 1.16435 0.00078 0.00722 0.00624 0.01355 1.17790 D163 -2.97586 -0.00042 0.00764 0.01257 0.02009 -2.95577 D164 -0.93507 -0.00001 0.00586 0.01105 0.01694 -0.91813 D165 -2.30270 0.00093 0.00533 0.02870 0.03408 -2.26862 D166 -0.24794 -0.00051 0.00830 0.02126 0.02968 -0.21827 D167 1.87592 -0.00005 0.00868 0.01320 0.02191 1.89784 D168 1.93190 0.00001 0.00293 0.00955 0.01252 1.94443 D169 -2.29653 -0.00143 0.00590 0.00211 0.00812 -2.28840 D170 -0.17266 -0.00097 0.00627 -0.00595 0.00036 -0.17230 D171 -0.11745 -0.00034 0.01010 0.00561 0.01571 -0.10175 D172 1.93730 -0.00178 0.01307 -0.00183 0.01131 1.94861 D173 -2.22202 -0.00132 0.01345 -0.00989 0.00354 -2.21847 D174 1.47966 0.00079 -0.01674 0.00278 -0.01417 1.46550 D175 -0.72319 0.00170 -0.02245 0.00973 -0.01265 -0.73584 D176 -2.80404 0.00139 -0.01858 0.00496 -0.01348 -2.81752 D177 2.62357 0.00202 0.01041 -0.00026 0.01004 2.63362 D178 -1.55279 0.00132 0.00784 -0.00126 0.00665 -1.54613 D179 0.55390 0.00017 -0.00119 0.01353 0.01238 0.56628 D180 -3.11888 0.00033 -0.00441 0.00534 0.00093 -3.11795 D181 0.07464 0.00011 0.00870 0.00630 0.01499 0.08963 D182 -1.11351 -0.00020 -0.00066 -0.00225 -0.00288 -1.11639 D183 0.98789 0.00020 0.00002 0.00265 0.00265 0.99054 D184 3.07631 0.00006 -0.00031 0.00072 0.00039 3.07670 D185 -2.67427 -0.00118 -0.01190 0.02300 0.01116 -2.66311 D186 1.49509 0.00100 0.00079 0.00217 0.00297 1.49806 D187 -0.60289 0.00032 -0.00069 0.00742 0.00673 -0.59616 D188 1.57988 -0.00177 -0.01355 0.02271 0.00917 1.58905 D189 -0.53394 0.00041 -0.00087 0.00188 0.00098 -0.53297 D190 -2.63193 -0.00027 -0.00235 0.00714 0.00474 -2.62719 D191 -0.60868 -0.00038 -0.01023 0.03026 0.02007 -0.58861 D192 -2.72250 0.00181 0.00245 0.00943 0.01187 -2.71062 D193 1.46270 0.00113 0.00097 0.01469 0.01564 1.47833 D194 -0.55542 -0.00011 0.00243 0.00692 0.00934 -0.54608 D195 -2.60782 -0.00090 -0.00075 -0.00433 -0.00501 -2.61283 D196 1.64996 0.00067 0.00062 0.00517 0.00570 1.65567 D197 2.41198 -0.00038 -0.00543 -0.01735 -0.02281 2.38917 D198 -0.73978 -0.00032 -0.00273 -0.00476 -0.00741 -0.74719 D199 -1.80439 0.00077 -0.00167 -0.00563 -0.00735 -1.81174 D200 1.32704 0.00083 0.00103 0.00695 0.00804 1.33508 D201 0.19738 -0.00077 -0.00248 -0.02295 -0.02550 0.17188 D202 -2.95437 -0.00070 0.00022 -0.01036 -0.01011 -2.96448 D203 1.60731 0.00012 0.00914 0.00953 0.01867 1.62598 D204 -0.47706 -0.00043 0.00960 0.00102 0.01061 -0.46645 D205 -2.58994 -0.00012 0.00840 0.00869 0.01710 -2.57284 D206 -0.51339 -0.00010 0.00631 -0.00017 0.00616 -0.50724 D207 -2.59776 -0.00065 0.00676 -0.00868 -0.00191 -2.59967 D208 1.57255 -0.00034 0.00557 -0.00100 0.00458 1.57713 D209 -2.59506 0.00090 0.00474 0.01905 0.02381 -2.57125 D210 1.60376 0.00035 0.00520 0.01054 0.01574 1.61950 D211 -0.50912 0.00066 0.00400 0.01822 0.02223 -0.48689 D212 1.11802 0.00029 -0.00616 -0.00567 -0.01182 1.10620 D213 -1.02326 0.00063 -0.00910 -0.00979 -0.01892 -1.04219 D214 -3.03872 0.00053 -0.00502 -0.01145 -0.01645 -3.05516 D215 1.01087 -0.00082 0.01838 -0.00067 0.01772 1.02859 D216 3.13805 -0.00083 0.01754 0.00297 0.02052 -3.12462 D217 -1.10044 -0.00092 0.01723 0.00498 0.02220 -1.07824 D218 -0.51343 -0.00079 -0.00270 0.00097 -0.00173 -0.51516 D219 1.53243 -0.00037 0.00369 0.01019 0.01398 1.54641 D220 -2.71967 0.00025 0.00870 0.00436 0.01303 -2.70664 D221 1.56433 -0.00044 -0.00199 0.00784 0.00584 1.57017 D222 -2.67299 -0.00003 0.00441 0.01706 0.02155 -2.65144 D223 -0.64191 0.00060 0.00941 0.01122 0.02060 -0.62131 D224 -2.63150 -0.00035 -0.00243 0.00690 0.00445 -2.62705 D225 -0.58564 0.00006 0.00396 0.01612 0.02016 -0.56548 D226 1.44545 0.00069 0.00897 0.01028 0.01920 1.46466 D227 1.30285 0.00122 -0.00331 0.01661 0.01329 1.31614 D228 -2.84189 0.00022 -0.00270 0.01419 0.01149 -2.83040 D229 -0.77977 0.00106 -0.00450 0.02005 0.01554 -0.76422 D230 -1.02117 -0.00147 -0.00148 -0.00827 -0.00973 -1.03090 D231 1.06092 0.00047 0.00015 -0.00700 -0.00682 1.05410 D232 -3.12688 0.00057 0.00472 -0.01689 -0.01211 -3.13899 D233 -3.04296 -0.00225 -0.00898 -0.02917 -0.03814 -3.08110 D234 -0.96087 -0.00031 -0.00735 -0.02790 -0.03523 -0.99610 D235 1.13452 -0.00021 -0.00277 -0.03779 -0.04052 1.09400 D236 1.20177 -0.00245 -0.00831 -0.02021 -0.02855 1.17321 D237 -2.99933 -0.00051 -0.00669 -0.01894 -0.02565 -3.02497 D238 -0.90394 -0.00041 -0.00211 -0.02883 -0.03094 -0.93488 D239 0.97473 0.00018 -0.01205 -0.01222 -0.02425 0.95048 D240 -1.21460 0.00046 -0.00518 -0.00913 -0.01435 -1.22895 D241 3.00643 0.00069 -0.00543 -0.00382 -0.00922 2.99721 D242 0.00167 -0.00039 0.00351 -0.00336 -0.00001 0.00166 D243 -3.12961 -0.00050 0.00075 -0.01639 -0.01548 3.13810 Item Value Threshold Converged? Maximum Force 0.012755 0.000450 NO RMS Force 0.002154 0.000300 NO Maximum Displacement 1.158358 0.001800 NO RMS Displacement 0.223451 0.001200 NO Predicted change in Energy=-2.989457D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 17:38:57 2014, MaxMem= 1048576000 cpu: 2.1 (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 -7.512765 -0.058992 0.741889 2 6 0 -5.503105 0.307352 -0.483747 3 6 0 -6.259985 1.289304 -1.380280 4 6 0 -7.700886 0.785573 -1.598158 5 6 0 -8.264058 0.176210 -0.343249 6 1 0 -5.755556 1.325814 -2.355587 7 1 0 -8.307660 1.667606 -1.870642 8 1 0 -9.325703 -0.058855 -0.302333 9 1 0 -5.492519 -0.693498 -0.935389 10 8 0 -6.166067 0.209248 0.807178 11 8 0 -4.228132 0.826278 -0.268744 12 8 0 -6.242703 2.603899 -0.856777 13 1 0 -6.507416 2.550748 0.076369 14 8 0 -7.649283 -0.140453 -2.690234 15 1 0 -8.541434 -0.496710 -2.820976 16 6 0 -8.110171 -0.587081 2.028685 17 8 0 -7.649149 -1.735138 2.572878 18 8 0 -8.977696 0.026317 2.611238 19 6 0 -6.718565 -2.589693 1.887969 20 1 0 -5.777099 -2.078669 1.679441 21 1 0 -6.545346 -3.426167 2.573809 22 1 0 -7.151467 -2.965674 0.951597 23 6 0 -2.338577 -0.795859 -0.363892 24 6 0 -0.850010 1.004070 -0.863223 25 6 0 -1.619157 1.974386 0.051434 26 6 0 -2.382318 1.201528 1.147211 27 6 0 -3.248058 0.099775 0.498596 28 1 0 -1.596869 -1.261458 0.313200 29 1 0 -2.351125 2.512400 -0.568914 30 1 0 -1.654713 0.727877 1.826016 31 1 0 -3.740687 -0.488425 1.282837 32 1 0 -0.461994 1.522404 -1.752037 33 8 0 -1.657281 -0.038636 -1.364558 34 8 0 0.241694 0.512857 -0.086754 35 8 0 -0.749274 2.962501 0.567441 36 1 0 -0.110729 2.503018 1.136106 37 8 0 -3.166005 2.045420 1.957948 38 1 0 -3.854885 2.413918 1.379423 39 6 0 -3.038459 -1.967993 -1.037389 40 8 0 -2.390805 -2.393824 -2.129372 41 8 0 -4.065815 -2.476262 -0.623267 42 6 0 -2.982192 -3.516894 -2.809004 43 1 0 -3.021390 -4.387896 -2.143950 44 1 0 -3.996681 -3.268407 -3.142534 45 1 0 -2.327472 -3.708148 -3.664764 46 6 0 2.546027 0.555784 -0.691285 47 6 0 3.627503 -0.840885 0.882311 48 6 0 2.905715 -1.987190 0.118699 49 6 0 1.426549 -1.649496 -0.157268 50 6 0 1.234371 -0.221243 -0.804134 51 1 0 3.289585 0.123191 -1.382110 52 1 0 2.925508 -2.879761 0.765159 53 1 0 1.050469 -2.414920 -0.850117 54 1 0 0.937136 -0.314095 -1.856285 55 1 0 3.561587 -0.991200 1.968737 56 8 0 3.020481 0.426585 0.656215 57 8 0 4.979334 -0.817447 0.472602 58 8 0 3.509422 -2.265066 -1.131311 59 1 0 4.385556 -2.640363 -0.938063 60 8 0 0.679567 -1.810286 1.039216 61 1 0 0.771035 -0.987241 1.545673 62 6 0 2.367630 2.017684 -1.070813 63 8 0 3.174156 2.841422 -0.371873 64 8 0 1.629469 2.389062 -1.959187 65 6 0 3.027341 4.246439 -0.667867 66 1 0 3.312264 4.447421 -1.707401 67 1 0 1.987863 4.555636 -0.509007 68 1 0 3.699574 4.754880 0.030170 69 6 0 7.268483 -1.305465 1.027485 70 6 0 7.486492 0.529949 -0.546703 71 6 0 6.729471 1.542166 0.354556 72 6 0 6.253963 0.906456 1.675929 73 6 0 5.978602 -0.596130 1.477572 74 1 0 7.848740 -1.577766 1.923514 75 1 0 5.849441 1.902045 -0.201572 76 1 0 7.068743 1.019049 2.408872 77 1 0 5.637914 -1.035694 2.426658 78 1 0 6.805670 0.045904 -1.262065 79 8 0 8.142473 -0.473527 0.259664 80 8 0 8.482477 1.145400 -1.290137 81 1 0 9.083107 1.554336 -0.640159 82 8 0 7.585188 2.629739 0.691655 83 1 0 7.654371 3.195103 -0.093359 84 8 0 5.141301 1.568187 2.232582 85 1 0 4.439705 1.604138 1.555378 86 6 0 6.974396 -2.601638 0.246053 87 8 0 7.734115 -2.774013 -0.847978 88 8 0 6.127000 -3.404819 0.576626 89 1 0 8.340804 -2.002920 -0.915392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1319374 0.0225008 0.0213172 Leave Link 202 at Sat Mar 29 17:38:57 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7738.1482675506 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 Sat Mar 29 17:38:57 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 841 RedAO= T EigKep= 1.11D-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= 704 704 704 704 704 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 17:39:00 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 Sat Mar 29 17:39:00 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= -0.009616 -0.021829 0.026552 Rot= 0.999999 -0.000748 0.000472 -0.001101 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= -2856.86615905777 Leave Link 401 at Sat Mar 29 17:39:05 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= 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= -2856.77278207161 DIIS: error= 6.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.77278207161 IErMin= 1 ErrMin= 6.18D-03 ErrMax= 6.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-01 BMatP= 1.01D-01 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.396 Goal= None Shift= 0.000 GapD= 1.396 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.10D-04 MaxDP=3.58D-02 OVMax= 5.19D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 6.09D-04 CP: 9.98D-01 E= -2856.95403252683 Delta-E= -0.181250455227 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95403252683 IErMin= 2 ErrMin= 1.02D-03 ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-03 BMatP= 1.01D-01 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: -0.412D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.408D-01 0.104D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=1.19D-02 DE=-1.81D-01 OVMax= 2.28D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.30D-04 CP: 9.98D-01 1.07D+00 E= -2856.95291912661 Delta-E= 0.001113400227 Rises=F Damp=F DIIS: error= 1.98D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95403252683 IErMin= 2 ErrMin= 1.02D-03 ErrMax= 1.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-03 BMatP= 2.65D-03 IDIUse=3 WtCom= 1.83D-01 WtEn= 8.17D-01 Coeff-Com: -0.473D-01 0.647D+00 0.401D+00 Coeff-En: 0.000D+00 0.590D+00 0.410D+00 Coeff: -0.868D-02 0.600D+00 0.408D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=8.82D-05 MaxDP=9.58D-03 DE= 1.11D-03 OVMax= 1.89D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.78D-05 CP: 9.98D-01 1.09D+00 3.92D-01 E= -2856.95692287077 Delta-E= -0.004003744165 Rises=F Damp=F DIIS: error= 6.91D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95692287077 IErMin= 4 ErrMin= 6.91D-04 ErrMax= 6.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-04 BMatP= 2.65D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.91D-03 Coeff-Com: -0.193D-01 0.217D+00 0.236D+00 0.566D+00 Coeff-En: 0.000D+00 0.000D+00 0.380D-02 0.996D+00 Coeff: -0.191D-01 0.216D+00 0.234D+00 0.569D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=3.26D-03 DE=-4.00D-03 OVMax= 5.81D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.51D-05 CP: 9.98D-01 1.09D+00 4.82D-01 6.73D-01 E= -2856.95713763508 Delta-E= -0.000214764310 Rises=F Damp=F DIIS: error= 2.88D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95713763508 IErMin= 5 ErrMin= 2.88D-04 ErrMax= 2.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-05 BMatP= 3.17D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03 Coeff-Com: -0.608D-02 0.537D-01 0.991D-01 0.378D+00 0.475D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.121D+00 0.879D+00 Coeff: -0.606D-02 0.536D-01 0.988D-01 0.377D+00 0.476D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=8.46D-06 MaxDP=1.04D-03 DE=-2.15D-04 OVMax= 2.26D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 4.91D-06 CP: 9.98D-01 1.09D+00 4.86D-01 7.62D-01 6.04D-01 E= -2856.95717919591 Delta-E= -0.000041560825 Rises=F Damp=F DIIS: error= 6.23D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95717919591 IErMin= 6 ErrMin= 6.23D-05 ErrMax= 6.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-06 BMatP= 5.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.979D-03 0.260D-02 0.247D-01 0.136D+00 0.254D+00 0.583D+00 Coeff: -0.979D-03 0.260D-02 0.247D-01 0.136D+00 0.254D+00 0.583D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=2.45D-04 DE=-4.16D-05 OVMax= 5.32D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.95709363097 Delta-E= 0.000085564938 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95709363097 IErMin= 1 ErrMin= 6.11D-05 ErrMax= 6.11D-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= 0.218 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=2.45D-04 DE= 8.56D-05 OVMax= 8.29D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.27D-05 CP: 1.00D+00 E= -2856.95709820473 Delta-E= -0.000004573758 Rises=F Damp=F DIIS: error= 4.46D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95709820473 IErMin= 2 ErrMin= 4.46D-05 ErrMax= 4.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-06 BMatP= 7.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D+00 0.690D+00 Coeff: 0.310D+00 0.690D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=3.79D-06 MaxDP=4.91D-04 DE=-4.57D-06 OVMax= 1.20D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.79D-06 CP: 1.00D+00 9.90D-01 E= -2856.95709712599 Delta-E= 0.000001078737 Rises=F Damp=F DIIS: error= 6.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95709820473 IErMin= 2 ErrMin= 4.46D-05 ErrMax= 6.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-06 BMatP= 2.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-04 0.549D+00 0.451D+00 Coeff: -0.367D-04 0.549D+00 0.451D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=2.58D-04 DE= 1.08D-06 OVMax= 6.36D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.07D-07 CP: 1.00D+00 1.01D+00 4.61D-01 E= -2856.95710046107 Delta-E= -0.000003335081 Rises=F Damp=F DIIS: error= 8.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.95710046107 IErMin= 4 ErrMin= 8.71D-06 ErrMax= 8.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-08 BMatP= 2.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-02 0.327D+00 0.279D+00 0.399D+00 Coeff: -0.542D-02 0.327D+00 0.279D+00 0.399D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=2.89D-07 MaxDP=3.77D-05 DE=-3.34D-06 OVMax= 5.98D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 1.00D+00 1.01D+00 4.61D-01 5.03D-01 E= -2856.95710051208 Delta-E= -0.000000051012 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.95710051208 IErMin= 5 ErrMin= 1.92D-06 ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-09 BMatP= 6.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-02 0.168D+00 0.144D+00 0.236D+00 0.455D+00 Coeff: -0.322D-02 0.168D+00 0.144D+00 0.236D+00 0.455D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=6.46D-08 MaxDP=7.66D-06 DE=-5.10D-08 OVMax= 1.75D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.24D-08 CP: 1.00D+00 1.01D+00 4.64D-01 5.12D-01 7.43D-01 E= -2856.95710051387 Delta-E= -0.000000001784 Rises=F Damp=F DIIS: error= 4.55D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.95710051387 IErMin= 6 ErrMin= 4.55D-07 ErrMax= 4.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 2.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.680D-03 0.275D-01 0.241D-01 0.500D-01 0.240D+00 0.659D+00 Coeff: -0.680D-03 0.275D-01 0.241D-01 0.500D-01 0.240D+00 0.659D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=1.83D-06 DE=-1.78D-09 OVMax= 4.70D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 1.01D+00 4.64D-01 5.16D-01 8.02D-01 CP: 8.15D-01 E= -2856.95710051412 Delta-E= -0.000000000253 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.95710051412 IErMin= 7 ErrMin= 1.63D-07 ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-11 BMatP= 2.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-04-0.162D-02-0.110D-02 0.388D-02 0.874D-01 0.368D+00 Coeff-Com: 0.543D+00 Coeff: -0.587D-04-0.162D-02-0.110D-02 0.388D-02 0.874D-01 0.368D+00 Coeff: 0.543D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=6.92D-09 MaxDP=8.05D-07 DE=-2.53D-10 OVMax= 1.07D-06 SCF Done: E(RB3LYP) = -2856.95710051 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0087 KE= 2.832245497471D+03 PE=-2.216888575637D+04 EE= 8.741534890839D+03 Leave Link 502 at Sat Mar 29 17:42:15 2014, MaxMem= 1048576000 cpu: 1514.3 (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 Sat Mar 29 17:42:16 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 Sat Mar 29 17:42:16 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 Sat Mar 29 17:43:10 2014, MaxMem= 1048576000 cpu: 428.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.16713840D+00-5.25067884D-01-1.38953456D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001863978 -0.003820408 -0.001556080 2 6 0.003070667 0.000647331 -0.000771947 3 6 0.000216990 0.000753891 -0.002965434 4 6 -0.000754145 0.002254600 -0.001650794 5 6 -0.001518026 -0.000432408 0.000512627 6 1 -0.002067605 0.000845010 0.003185953 7 1 0.002070515 -0.002047012 -0.000399284 8 1 0.001181140 0.001092927 0.000852446 9 1 -0.000548321 0.001903413 0.003194478 10 8 -0.001052825 -0.002212970 0.000970612 11 8 -0.000177462 -0.002942462 -0.001581999 12 8 0.000566929 0.000185671 0.001765585 13 1 -0.000788199 0.000067431 0.000403252 14 8 0.000765145 -0.000503939 0.000038258 15 1 -0.000350373 -0.000895074 0.000146023 16 6 0.000724756 0.004176587 0.009507071 17 8 0.001435493 0.002359729 -0.002588680 18 8 0.000048605 -0.002101247 -0.005891262 19 6 -0.000168724 -0.001853827 -0.001257226 20 1 -0.000462530 -0.000376479 -0.000348774 21 1 -0.000673037 0.002115442 -0.002413925 22 1 0.001270887 0.000771239 0.001405035 23 6 0.003922062 -0.000366535 0.001738245 24 6 -0.000044846 0.001597550 -0.004822508 25 6 -0.000575529 0.000999925 -0.002070292 26 6 -0.000524160 0.000014385 0.002086634 27 6 -0.002122876 -0.003921898 -0.000164971 28 1 -0.001118757 0.002172105 -0.000416579 29 1 0.002663635 -0.002451365 0.001701998 30 1 -0.002382227 0.000430671 -0.002489000 31 1 0.001023159 0.000962157 -0.002002669 32 1 -0.002450515 -0.002870683 0.004753479 33 8 -0.000256524 0.000684038 0.001173804 34 8 -0.002815865 -0.002415103 0.001324312 35 8 -0.000520582 0.001429933 0.001521591 36 1 0.000805045 -0.000371287 -0.000462211 37 8 0.000456676 0.001077340 0.000767477 38 1 -0.000854621 -0.000752496 -0.000515498 39 6 -0.007997560 -0.000155847 -0.006002887 40 8 0.001346144 0.000703665 0.003300709 41 8 0.003753314 0.000465574 0.002523721 42 6 -0.000211613 -0.001197283 -0.000948319 43 1 -0.000121404 0.001663056 -0.001812975 44 1 0.002219810 -0.000787680 0.000695037 45 1 -0.002147596 0.000099981 0.002320176 46 6 0.004325998 -0.001660489 -0.001634005 47 6 0.001846132 0.000797672 0.002595206 48 6 0.000270986 -0.003061262 -0.000762134 49 6 -0.002183568 -0.002666215 -0.001585042 50 6 0.000154962 -0.001345843 -0.003230174 51 1 -0.002214876 0.001741674 0.001135930 52 1 -0.000444265 0.002563998 -0.002045096 53 1 0.001283722 0.003183666 0.002351942 54 1 0.001307789 -0.000860671 0.003239913 55 1 0.000592307 0.000565625 -0.003204622 56 8 0.000320990 0.000328715 -0.000988153 57 8 -0.001512445 0.001085277 0.002006257 58 8 0.000671242 0.000208180 -0.000601209 59 1 0.000663664 0.000457241 -0.000227983 60 8 -0.000504460 0.001904365 0.001817117 61 1 -0.002280751 0.001259739 -0.000574113 62 6 0.002113386 0.005894501 -0.002166301 63 8 -0.002842879 -0.003871844 0.000527111 64 8 0.004372636 -0.001855869 0.001803303 65 6 0.000064486 0.002546938 0.000004688 66 1 -0.000630887 -0.000215773 0.002356105 67 1 0.002260497 -0.000884718 -0.000298764 68 1 -0.002031865 -0.000963073 -0.002291461 69 6 0.003455943 -0.002140148 0.001410557 70 6 0.001171707 -0.000167161 -0.002864264 71 6 -0.000376962 0.000628158 0.000268635 72 6 -0.001200389 -0.000260183 0.000774169 73 6 -0.000623391 -0.001061772 0.002245962 74 1 -0.002577683 0.000048906 -0.002561877 75 1 0.001817995 -0.000840579 0.000940200 76 1 -0.001797418 -0.001403945 -0.003306935 77 1 0.001188457 0.001311115 -0.002518345 78 1 0.001292994 0.001039348 0.002315187 79 8 -0.000393831 0.001251115 0.000559901 80 8 -0.000725412 -0.002115332 -0.001532076 81 1 -0.001413216 0.001385511 0.000589008 82 8 0.000636099 -0.000234784 0.000629967 83 1 -0.000453547 0.000649674 -0.000007950 84 8 0.000681187 0.001627484 0.000124367 85 1 -0.001876029 -0.001080895 0.000908659 86 6 -0.003587465 -0.005065093 -0.002212781 87 8 -0.000095254 0.001089752 0.001451285 88 8 0.004111375 0.003689610 -0.000529491 89 1 -0.001536992 -0.000500258 0.002332095 ------------------------------------------------------------------- Cartesian Forces: Max 0.009507071 RMS 0.002042240 Leave Link 716 at Sat Mar 29 17:43:10 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. Internal Forces: Max 0.010117372 RMS 0.001676594 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 = .16766D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -8.66D-04 DEPred=-2.99D-03 R= 2.90D-01 Trust test= 2.90D-01 RLast= 5.20D-01 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00316 0.00323 0.00460 0.00494 0.00502 Eigenvalues --- 0.00518 0.00527 0.00582 0.00674 0.00680 Eigenvalues --- 0.00942 0.00951 0.01057 0.01072 0.01084 Eigenvalues --- 0.01268 0.01276 0.01277 0.01295 0.01302 Eigenvalues --- 0.01308 0.01333 0.01395 0.01407 0.01416 Eigenvalues --- 0.01451 0.01464 0.01500 0.01516 0.01531 Eigenvalues --- 0.01554 0.01573 0.01598 0.01611 0.01616 Eigenvalues --- 0.01713 0.01760 0.01829 0.01929 0.02164 Eigenvalues --- 0.02166 0.02238 0.02263 0.02473 0.02862 Eigenvalues --- 0.03016 0.03043 0.03203 0.03468 0.03655 Eigenvalues --- 0.04286 0.04327 0.04387 0.04418 0.04472 Eigenvalues --- 0.04480 0.04549 0.04697 0.04804 0.04830 Eigenvalues --- 0.04838 0.04909 0.04934 0.04947 0.05032 Eigenvalues --- 0.05145 0.05229 0.05260 0.05402 0.05475 Eigenvalues --- 0.05559 0.05800 0.05929 0.06026 0.06091 Eigenvalues --- 0.06321 0.06455 0.06502 0.06573 0.06662 Eigenvalues --- 0.06702 0.06808 0.06896 0.06955 0.07011 Eigenvalues --- 0.07119 0.07165 0.07203 0.07358 0.07441 Eigenvalues --- 0.07569 0.08195 0.08565 0.08615 0.09222 Eigenvalues --- 0.09269 0.09428 0.09728 0.10037 0.10237 Eigenvalues --- 0.10278 0.10487 0.10723 0.10727 0.10735 Eigenvalues --- 0.10855 0.11130 0.11314 0.12135 0.12774 Eigenvalues --- 0.12941 0.14840 0.14887 0.15178 0.15712 Eigenvalues --- 0.15934 0.15979 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 --- 0.16000 0.16000 0.16003 0.16109 0.16375 Eigenvalues --- 0.16580 0.17023 0.17057 0.17263 0.17585 Eigenvalues --- 0.17743 0.18092 0.19091 0.19321 0.19414 Eigenvalues --- 0.19522 0.19717 0.20023 0.20168 0.20460 Eigenvalues --- 0.20483 0.20910 0.21331 0.23036 0.23484 Eigenvalues --- 0.24856 0.24976 0.24990 0.24995 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25299 0.25996 0.26125 0.26262 Eigenvalues --- 0.26499 0.26671 0.27077 0.27430 0.27493 Eigenvalues --- 0.27595 0.27640 0.27922 0.27982 0.28284 Eigenvalues --- 0.28387 0.28448 0.29958 0.30368 0.30538 Eigenvalues --- 0.30583 0.30611 0.30687 0.30739 0.30747 Eigenvalues --- 0.30810 0.30860 0.30883 0.30921 0.31009 Eigenvalues --- 0.31079 0.31129 0.31143 0.31150 0.31262 Eigenvalues --- 0.31558 0.31629 0.31653 0.31713 0.31746 Eigenvalues --- 0.31775 0.31879 0.31914 0.31931 0.31941 Eigenvalues --- 0.31948 0.32259 0.33109 0.33697 0.35796 Eigenvalues --- 0.37801 0.38198 0.38295 0.39579 0.39822 Eigenvalues --- 0.40629 0.40772 0.40828 0.40991 0.41247 Eigenvalues --- 0.41525 0.41624 0.42081 0.42194 0.42267 Eigenvalues --- 0.42605 0.42859 0.43337 0.43515 0.43835 Eigenvalues --- 0.44267 0.44554 0.44657 0.44821 0.46069 Eigenvalues --- 0.46626 0.50518 0.52063 0.52682 0.53078 Eigenvalues --- 0.53191 0.53259 0.53306 0.53362 0.53770 Eigenvalues --- 0.53903 0.53919 0.53995 0.54139 0.54337 Eigenvalues --- 0.54450 0.59341 0.87943 0.89777 0.90339 Eigenvalues --- 0.91337 RFO step: Lambda=-4.29079113D-03 EMin= 3.16115223D-03 Quartic linear search produced a step of -0.44114. Iteration 1 RMS(Cart)= 0.15069249 RMS(Int)= 0.00344714 Iteration 2 RMS(Cart)= 0.00882361 RMS(Int)= 0.00012886 Iteration 3 RMS(Cart)= 0.00002207 RMS(Int)= 0.00012853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012853 ITry= 1 IFail=0 DXMaxC= 6.43D-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 2.53342 -0.00067 -0.00057 0.00171 0.00131 2.53474 R2 2.59781 -0.00413 -0.00245 -0.00119 -0.00342 2.59440 R3 2.86068 -0.00398 0.00281 -0.00567 -0.00285 2.85783 R4 2.89126 0.00026 -0.00265 -0.00011 -0.00293 2.88833 R5 2.07508 -0.00305 -0.01088 0.00676 -0.00412 2.07096 R6 2.74864 -0.00232 -0.00351 0.00185 -0.00159 2.74706 R7 2.63281 -0.00584 -0.00713 -0.00191 -0.00904 2.62376 R8 2.91374 -0.00081 -0.00398 0.00015 -0.00403 2.90971 R9 2.07612 -0.00375 -0.01149 0.00486 -0.00664 2.06949 R10 2.67416 0.00103 0.00220 -0.00093 0.00126 2.67542 R11 2.84294 0.00035 0.00311 -0.00106 0.00202 2.84496 R12 2.08762 -0.00267 -0.01051 0.00530 -0.00521 2.08241 R13 2.70753 0.00078 0.00358 -0.00218 0.00140 2.70893 R14 2.05626 -0.00136 -0.00404 0.00157 -0.00247 2.05379 R15 2.72354 -0.00346 -0.00144 -0.00236 -0.00380 2.71974 R16 1.83572 0.00060 0.00110 -0.00030 0.00080 1.83652 R17 1.83210 0.00063 0.00113 -0.00027 0.00086 1.83296 R18 2.55408 -0.00418 -0.00689 0.00139 -0.00549 2.54859 R19 2.28979 -0.00393 -0.00803 0.00513 -0.00291 2.28688 R20 2.71579 0.00083 0.00023 0.00162 0.00184 2.71763 R21 2.06230 -0.00051 -0.00782 0.00681 -0.00101 2.06130 R22 2.07015 -0.00323 -0.00947 0.00366 -0.00581 2.06434 R23 2.07488 -0.00196 -0.00686 0.00318 -0.00368 2.07120 R24 2.91116 -0.00366 0.00017 -0.01035 -0.01019 2.90097 R25 2.09186 -0.00192 -0.01080 0.00657 -0.00423 2.08763 R26 2.69833 -0.00040 -0.00082 -0.00106 -0.00189 2.69644 R27 2.87669 0.00081 0.00524 -0.00285 0.00240 2.87909 R28 2.90901 0.00015 0.00012 0.00132 0.00145 2.91046 R29 2.07803 -0.00606 -0.01529 0.00571 -0.00958 2.06845 R30 2.66596 -0.00080 0.00053 -0.00222 -0.00168 2.66428 R31 2.69643 -0.00060 -0.00052 -0.00022 -0.00074 2.69569 R32 2.91560 0.00003 0.00122 0.00148 0.00270 2.91830 R33 2.07876 -0.00393 -0.01197 0.00499 -0.00697 2.07178 R34 2.67203 0.00130 0.00293 -0.00108 0.00185 2.67388 R35 2.91782 -0.00142 -0.00361 0.00215 -0.00148 2.91634 R36 2.08259 -0.00329 -0.01049 0.00475 -0.00574 2.07684 R37 2.66150 0.00056 0.00200 -0.00153 0.00048 2.66198 R38 2.07328 -0.00241 -0.00903 0.00437 -0.00466 2.06862 R39 2.69837 0.00212 -0.00067 0.00327 0.00259 2.70096 R40 1.83434 0.00043 0.00080 -0.00009 0.00071 1.83505 R41 1.83706 0.00063 0.00110 -0.00029 0.00081 1.83787 R42 2.53055 -0.00253 -0.00687 0.00341 -0.00347 2.52708 R43 2.30306 -0.00250 -0.00631 0.00404 -0.00227 2.30079 R44 2.72076 0.00016 0.00171 -0.00072 0.00099 2.72175 R45 2.07223 -0.00241 -0.00724 0.00281 -0.00443 2.06780 R46 2.07197 -0.00245 -0.00726 0.00277 -0.00448 2.06749 R47 2.06799 -0.00312 -0.00915 0.00361 -0.00555 2.06244 R48 2.88884 0.00527 0.00388 0.00431 0.00820 2.89704 R49 2.08492 -0.00289 -0.01041 0.00443 -0.00598 2.07894 R50 2.71066 -0.00114 -0.00022 0.00042 0.00023 2.71089 R51 2.87401 0.00025 0.00575 -0.00404 0.00171 2.87572 R52 2.93857 -0.00062 -0.00220 0.00147 -0.00073 2.93784 R53 2.07634 -0.00328 -0.01106 0.00544 -0.00563 2.07071 R54 2.68984 -0.00116 -0.00227 0.00145 -0.00077 2.68907 R55 2.66971 -0.00397 -0.00476 -0.00069 -0.00545 2.66426 R56 2.91418 -0.00003 -0.00094 -0.00046 -0.00143 2.91275 R57 2.08298 -0.00328 -0.01070 0.00488 -0.00581 2.07716 R58 2.67528 0.00117 0.00158 -0.00039 0.00119 2.67647 R59 2.98509 -0.00376 0.00104 -0.00480 -0.00380 2.98129 R60 2.07642 -0.00414 -0.01291 0.00569 -0.00722 2.06921 R61 2.68275 0.00216 0.00333 -0.00090 0.00243 2.68518 R62 2.07353 -0.00339 -0.01038 0.00414 -0.00624 2.06729 R63 2.71061 -0.00261 -0.00227 -0.00099 -0.00326 2.70735 R64 1.83780 0.00038 0.00020 0.00036 0.00056 1.83836 R65 1.83437 0.00056 0.00089 -0.00015 0.00075 1.83511 R66 2.54766 -0.00383 -0.00432 -0.00080 -0.00512 2.54254 R67 2.29274 -0.00455 -0.00756 0.00427 -0.00329 2.28945 R68 2.72752 0.00055 0.00170 0.00032 0.00203 2.72955 R69 2.07199 -0.00243 -0.00725 0.00279 -0.00446 2.06753 R70 2.07126 -0.00244 -0.00751 0.00307 -0.00445 2.06681 R71 2.06807 -0.00316 -0.00926 0.00365 -0.00561 2.06247 R72 2.90891 0.00024 -0.00059 0.00180 0.00120 2.91011 R73 2.08189 -0.00345 -0.01178 0.00540 -0.00637 2.07552 R74 2.70272 0.00131 0.00425 -0.00160 0.00263 2.70536 R75 2.91360 0.00034 0.00621 -0.00254 0.00368 2.91728 R76 2.93360 0.00081 0.00308 -0.00199 0.00110 2.93470 R77 2.07832 -0.00276 -0.01001 0.00477 -0.00524 2.07308 R78 2.73031 0.00086 0.00077 0.00172 0.00249 2.73280 R79 2.62084 -0.00135 -0.00268 0.00003 -0.00265 2.61819 R80 2.91304 -0.00069 -0.00214 0.00111 -0.00103 2.91201 R81 2.08148 -0.00220 -0.00915 0.00487 -0.00428 2.07720 R82 2.69158 0.00057 0.00133 -0.00012 0.00121 2.69279 R83 2.91100 -0.00204 -0.00249 -0.00181 -0.00430 2.90670 R84 2.08192 -0.00367 -0.01158 0.00500 -0.00657 2.07534 R85 2.66295 0.00161 0.00320 -0.00163 0.00157 2.66452 R86 2.07874 -0.00306 -0.01024 0.00485 -0.00539 2.07336 R87 1.84232 0.00010 0.00174 -0.00128 0.00046 1.84278 R88 1.83281 0.00035 0.00107 -0.00049 0.00058 1.83339 R89 1.84395 0.00068 0.00141 -0.00041 0.00101 1.84495 R90 2.53800 -0.00409 -0.00662 0.00204 -0.00458 2.53343 R91 2.29309 -0.00546 -0.00849 0.00457 -0.00392 2.28917 R92 1.85848 -0.00150 0.00047 -0.00030 0.00017 1.85864 A1 2.15699 0.00213 0.00089 0.00475 0.00551 2.16250 A2 2.12714 0.00190 0.00065 0.00059 0.00136 2.12851 A3 1.99797 -0.00401 -0.00215 -0.00511 -0.00714 1.99082 A4 1.92701 0.00113 0.00086 0.00403 0.00479 1.93181 A5 1.91546 0.00069 -0.00098 -0.01016 -0.01166 1.90380 A6 1.87978 0.00185 0.00553 0.00639 0.01217 1.89195 A7 1.88384 -0.00121 -0.00282 -0.00816 -0.01086 1.87298 A8 1.97592 -0.00124 -0.00464 0.00367 -0.00110 1.97482 A9 1.88102 -0.00124 0.00205 0.00369 0.00599 1.88701 A10 1.91285 -0.00056 -0.00166 -0.01464 -0.01703 1.89582 A11 1.89061 0.00048 -0.00108 0.00850 0.00777 1.89838 A12 1.95347 -0.00062 -0.00060 -0.00235 -0.00284 1.95063 A13 1.89071 -0.00060 -0.00705 0.01244 0.00565 1.89636 A14 1.94677 0.00104 0.00281 -0.00105 0.00190 1.94867 A15 1.86704 0.00027 0.00734 -0.00155 0.00561 1.87265 A16 1.94366 -0.00090 -0.00526 -0.01008 -0.01598 1.92769 A17 1.86220 -0.00016 -0.00550 0.00669 0.00138 1.86357 A18 1.86001 0.00043 0.00084 0.00077 0.00180 1.86181 A19 1.90026 0.00067 0.00355 0.00318 0.00701 1.90727 A20 1.96871 -0.00020 0.00133 -0.00036 0.00105 1.96976 A21 1.92604 0.00015 0.00450 0.00009 0.00448 1.93052 A22 2.13703 -0.00086 -0.00074 -0.00360 -0.00477 2.13226 A23 2.06966 -0.00015 -0.00400 0.00177 -0.00204 2.06762 A24 2.07613 0.00100 0.00457 0.00167 0.00644 2.08257 A25 2.00151 -0.00120 0.00096 -0.00762 -0.00689 1.99462 A26 2.11381 -0.00598 -0.00376 -0.01073 -0.01449 2.09932 A27 1.87676 0.00004 -0.00245 0.00280 0.00035 1.87710 A28 1.88299 0.00051 0.00003 0.00169 0.00172 1.88471 A29 2.09898 -0.01012 -0.01107 -0.00932 -0.02134 2.07765 A30 2.11136 0.00203 -0.00396 0.00578 0.00087 2.11223 A31 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3.05041 D104 -1.11167 0.00007 0.00747 -0.01650 -0.00904 -1.12070 D105 1.00027 0.00000 0.01129 -0.02044 -0.00914 0.99113 D106 1.03585 -0.00018 0.00374 -0.01134 -0.00761 1.02823 D107 -3.13362 0.00000 0.00464 -0.01388 -0.00926 3.14031 D108 -1.02169 -0.00008 0.00846 -0.01781 -0.00935 -1.03104 D109 1.14150 0.00079 0.00262 0.02762 0.03023 1.17173 D110 -1.01071 0.00010 -0.00104 0.02785 0.02683 -0.98388 D111 -3.06607 0.00083 0.00174 0.02977 0.03150 -3.03456 D112 2.04431 0.00355 0.02646 0.01411 0.04063 2.08494 D113 -2.17106 0.00384 0.02192 0.01156 0.03343 -2.13763 D114 -0.04661 0.00086 0.01206 0.01387 0.02592 -0.02069 D115 3.12424 -0.00145 -0.01875 -0.02817 -0.04696 3.07728 D116 -0.00291 0.00143 0.01738 0.02616 0.04357 0.04066 D117 -1.06331 0.00008 0.00127 -0.00050 0.00076 -1.06254 D118 1.04755 -0.00005 -0.00073 0.00064 -0.00008 1.04748 D119 3.13243 -0.00001 0.00009 0.00018 0.00027 3.13271 D120 -2.96087 -0.00302 -0.00588 0.00931 0.00344 -2.95742 D121 1.24171 0.00074 0.00077 0.01848 0.01926 1.26097 D122 -0.87627 0.00072 0.00528 0.01235 0.01760 -0.85867 D123 1.24895 -0.00327 -0.00295 0.00749 0.00458 1.25353 D124 -0.83166 0.00049 0.00370 0.01667 0.02040 -0.81126 D125 -2.94964 0.00047 0.00820 0.01053 0.01874 -2.93091 D126 -0.88677 -0.00257 -0.00893 0.01210 0.00318 -0.88359 D127 -2.96738 0.00119 -0.00227 0.02128 0.01900 -2.94838 D128 1.19782 0.00117 0.00223 0.01514 0.01734 1.21516 D129 1.35548 -0.00110 0.01049 -0.00359 0.00684 1.36232 D130 -0.71975 -0.00064 0.01252 -0.00709 0.00544 -0.71432 D131 -2.78558 0.00268 0.02296 -0.01026 0.01269 -2.77290 D132 2.56674 -0.00227 -0.00970 -0.11879 -0.12855 2.43819 D133 -0.64041 -0.00190 -0.00309 -0.08653 -0.08970 -0.73010 D134 -1.62176 -0.00077 -0.00741 -0.11642 -0.12378 -1.74554 D135 1.45428 -0.00040 -0.00079 -0.08415 -0.08494 1.36934 D136 0.46323 -0.00217 -0.01272 -0.11533 -0.12799 0.33524 D137 -2.74391 -0.00180 -0.00611 -0.08306 -0.08914 -2.83306 D138 1.59009 -0.00013 -0.00297 -0.01180 -0.01476 1.57533 D139 -0.46370 0.00035 0.00245 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-1.26552 -0.00031 0.00643 0.03282 0.03919 -1.22633 D158 0.72375 0.00147 0.01241 0.04029 0.05273 0.77648 D159 -1.28745 0.00050 0.01769 0.02671 0.04440 -1.24305 D160 0.80790 0.00033 0.01219 0.03252 0.04467 0.85257 D161 2.79717 0.00211 0.01817 0.03999 0.05821 2.85538 D162 1.17790 -0.00050 -0.00598 -0.00583 -0.01175 1.16615 D163 -2.95577 -0.00055 -0.00886 -0.01242 -0.02134 -2.97711 D164 -0.91813 -0.00015 -0.00747 -0.00879 -0.01626 -0.93439 D165 -2.26862 -0.00229 -0.01503 -0.02212 -0.03718 -2.30580 D166 -0.21827 -0.00044 -0.01309 -0.02719 -0.04029 -0.25856 D167 1.89784 -0.00031 -0.00967 -0.02404 -0.03375 1.86408 D168 1.94443 -0.00128 -0.00552 -0.03035 -0.03587 1.90856 D169 -2.28840 0.00058 -0.00358 -0.03542 -0.03898 -2.32739 D170 -0.17230 0.00071 -0.00016 -0.03228 -0.03244 -0.20474 D171 -0.10175 -0.00018 -0.00693 -0.03447 -0.04138 -0.14313 D172 1.94861 0.00168 -0.00499 -0.03954 -0.04449 1.90411 D173 -2.21847 0.00181 -0.00156 -0.03640 -0.03795 -2.25643 D174 1.46550 0.00128 0.00625 0.05973 0.06591 1.53140 D175 -0.73584 0.00114 0.00558 0.07291 0.07858 -0.65726 D176 -2.81752 0.00209 0.00595 0.06927 0.07520 -2.74232 D177 2.63362 0.00114 -0.00443 0.04180 0.03739 2.67101 D178 -1.54613 0.00226 -0.00293 0.04231 0.03936 -1.50677 D179 0.56628 0.00114 -0.00546 0.03974 0.03428 0.60055 D180 -3.11795 0.00060 -0.00041 0.02678 0.02642 -3.09152 D181 0.08963 0.00026 -0.00661 -0.00583 -0.01250 0.07714 D182 -1.11639 0.00018 0.00127 0.00088 0.00214 -1.11425 D183 0.99054 -0.00009 -0.00117 0.00191 0.00075 0.99129 D184 3.07670 -0.00003 -0.00017 0.00131 0.00114 3.07784 D185 -2.66311 -0.00068 -0.00492 0.01303 0.00810 -2.65501 D186 1.49806 0.00067 -0.00131 0.01336 0.01204 1.51010 D187 -0.59616 0.00041 -0.00297 0.01543 0.01245 -0.58371 D188 1.58905 -0.00072 -0.00404 0.00835 0.00431 1.59336 D189 -0.53297 0.00062 -0.00043 0.00867 0.00825 -0.52471 D190 -2.62719 0.00037 -0.00209 0.01074 0.00866 -2.61853 D191 -0.58861 -0.00115 -0.00885 0.01394 0.00509 -0.58352 D192 -2.71062 0.00019 -0.00524 0.01426 0.00903 -2.70160 D193 1.47833 -0.00006 -0.00690 0.01633 0.00944 1.48777 D194 -0.54608 -0.00093 -0.00412 -0.01133 -0.01543 -0.56151 D195 -2.61283 -0.00029 0.00221 -0.01702 -0.01483 -2.62766 D196 1.65567 -0.00021 -0.00252 -0.01149 -0.01396 1.64171 D197 2.38917 0.00036 0.01006 0.00723 0.01728 2.40645 D198 -0.74719 -0.00031 0.00327 -0.00812 -0.00488 -0.75207 D199 -1.81174 0.00006 0.00324 0.01187 0.01512 -1.79662 D200 1.33508 -0.00062 -0.00355 -0.00348 -0.00703 1.32805 D201 0.17188 0.00102 0.01125 0.00894 0.02021 0.19209 D202 -2.96448 0.00035 0.00446 -0.00641 -0.00194 -2.96642 D203 1.62598 -0.00061 -0.00824 -0.01716 -0.02539 1.60059 D204 -0.46645 -0.00021 -0.00468 -0.02030 -0.02498 -0.49143 D205 -2.57284 -0.00048 -0.00754 -0.01887 -0.02641 -2.59925 D206 -0.50724 0.00004 -0.00272 -0.00975 -0.01247 -0.51970 D207 -2.59967 0.00045 0.00084 -0.01289 -0.01205 -2.61172 D208 1.57713 0.00017 -0.00202 -0.01145 -0.01349 1.56364 D209 -2.57125 -0.00109 -0.01050 -0.01367 -0.02417 -2.59542 D210 1.61950 -0.00069 -0.00694 -0.01682 -0.02376 1.59574 D211 -0.48689 -0.00096 -0.00981 -0.01538 -0.02519 -0.51208 D212 1.10620 0.00015 0.00521 0.01312 0.01835 1.12455 D213 -1.04219 0.00045 0.00835 0.02064 0.02898 -1.01321 D214 -3.05516 0.00046 0.00726 0.01765 0.02490 -3.03026 D215 1.02859 -0.00094 -0.00782 -0.04326 -0.05108 0.97751 D216 -3.12462 -0.00115 -0.00905 -0.04330 -0.05236 3.10620 D217 -1.07824 -0.00130 -0.00980 -0.04400 -0.05379 -1.13203 D218 -0.51516 0.00042 0.00076 0.00475 0.00552 -0.50965 D219 1.54641 -0.00012 -0.00617 -0.00100 -0.00720 1.53921 D220 -2.70664 0.00022 -0.00575 -0.00071 -0.00647 -2.71311 D221 1.57017 0.00014 -0.00258 0.00641 0.00384 1.57401 D222 -2.65144 -0.00040 -0.00951 0.00066 -0.00888 -2.66032 D223 -0.62131 -0.00006 -0.00909 0.00095 -0.00814 -0.62945 D224 -2.62705 -0.00006 -0.00196 0.00612 0.00417 -2.62288 D225 -0.56548 -0.00060 -0.00889 0.00037 -0.00854 -0.57402 D226 1.46466 -0.00026 -0.00847 0.00066 -0.00781 1.45684 D227 1.31614 0.00034 -0.00586 0.03142 0.02556 1.34170 D228 -2.83040 0.00069 -0.00507 0.02827 0.02319 -2.80721 D229 -0.76422 0.00019 -0.00686 0.03129 0.02444 -0.73979 D230 -1.03090 -0.00018 0.00429 -0.00861 -0.00433 -1.03523 D231 1.05410 -0.00008 0.00301 -0.00439 -0.00140 1.05270 D232 -3.13899 0.00007 0.00534 -0.00640 -0.00107 -3.14005 D233 -3.08110 0.00058 0.01682 -0.00693 0.00988 -3.07121 D234 -0.99610 0.00067 0.01554 -0.00271 0.01281 -0.98329 D235 1.09400 0.00082 0.01788 -0.00472 0.01315 1.10714 D236 1.17321 0.00073 0.01259 -0.00358 0.00902 1.18224 D237 -3.02497 0.00083 0.01131 0.00064 0.01195 -3.01302 D238 -0.93488 0.00098 0.01365 -0.00136 0.01229 -0.92259 D239 0.95048 0.00125 0.01070 0.03138 0.04207 0.99255 D240 -1.22895 0.00089 0.00633 0.02504 0.03139 -1.19756 D241 2.99721 0.00120 0.00407 0.03200 0.03605 3.03327 D242 0.00166 0.00010 0.00000 -0.00988 -0.00986 -0.00820 D243 3.13810 0.00075 0.00683 0.00528 0.01208 -3.13300 Item Value Threshold Converged? Maximum Force 0.010117 0.000450 NO RMS Force 0.001677 0.000300 NO Maximum Displacement 0.643337 0.001800 NO RMS Displacement 0.150941 0.001200 NO Predicted change in Energy=-4.607379D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 17:43:10 2014, MaxMem= 1048576000 cpu: 2.1 (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 -7.464900 0.025598 0.808395 2 6 0 -5.506753 0.295367 -0.507820 3 6 0 -6.307682 1.212884 -1.431290 4 6 0 -7.723192 0.629926 -1.596604 5 6 0 -8.250270 0.145024 -0.272384 6 1 0 -5.821803 1.236480 -2.412444 7 1 0 -8.362948 1.447888 -1.965356 8 1 0 -9.308451 -0.081296 -0.171344 9 1 0 -5.526286 -0.736770 -0.875680 10 8 0 -6.118976 0.296391 0.810652 11 8 0 -4.221936 0.807772 -0.387657 12 8 0 -6.343751 2.542896 -0.947375 13 1 0 -6.610482 2.507824 -0.013508 14 8 0 -7.626327 -0.414586 -2.573616 15 1 0 -8.496346 -0.836953 -2.647769 16 6 0 -8.019731 -0.354598 2.162890 17 8 0 -7.527092 -1.441979 2.790411 18 8 0 -8.934672 0.263671 2.657992 19 6 0 -6.597909 -2.329154 2.144119 20 1 0 -5.661818 -1.826008 1.898354 21 1 0 -6.413997 -3.125905 2.868489 22 1 0 -7.035244 -2.756204 1.234365 23 6 0 -2.312318 -0.778096 -0.464128 24 6 0 -0.849034 1.025968 -0.986745 25 6 0 -1.621011 1.998182 -0.075202 26 6 0 -2.386081 1.231337 1.025468 27 6 0 -3.231355 0.108612 0.387772 28 1 0 -1.557762 -1.212863 0.215608 29 1 0 -2.352034 2.524325 -0.700294 30 1 0 -1.660493 0.774017 1.712651 31 1 0 -3.711593 -0.478521 1.177036 32 1 0 -0.467896 1.540048 -1.874749 33 8 0 -1.652933 -0.022403 -1.479100 34 8 0 0.245601 0.544169 -0.209228 35 8 0 -0.757895 2.995182 0.437750 36 1 0 -0.102338 2.538592 0.989788 37 8 0 -3.187195 2.076049 1.818562 38 1 0 -3.890817 2.405204 1.233373 39 6 0 -3.005267 -1.977034 -1.099394 40 8 0 -2.349853 -2.435463 -2.171113 41 8 0 -3.979671 -2.521933 -0.613608 42 6 0 -2.900977 -3.620321 -2.776759 43 1 0 -2.898093 -4.450477 -2.063895 44 1 0 -3.926195 -3.434390 -3.110434 45 1 0 -2.250817 -3.836114 -3.626389 46 6 0 2.575761 0.575408 -0.748813 47 6 0 3.599516 -0.881647 0.802581 48 6 0 2.875499 -1.989554 -0.013039 49 6 0 1.403526 -1.617353 -0.278660 50 6 0 1.253458 -0.182061 -0.916107 51 1 0 3.331144 0.154974 -1.429189 52 1 0 2.880766 -2.906312 0.593376 53 1 0 1.006415 -2.367393 -0.970553 54 1 0 0.985555 -0.261409 -1.973787 55 1 0 3.511109 -1.068236 1.878727 56 8 0 3.010220 0.398724 0.606890 57 8 0 4.956483 -0.861966 0.420509 58 8 0 3.485151 -2.217563 -1.270943 59 1 0 4.362619 -2.596256 -1.089235 60 8 0 0.653611 -1.746750 0.921317 61 1 0 0.718093 -0.899701 1.391832 62 6 0 2.436755 2.051693 -1.090906 63 8 0 3.116853 2.848836 -0.246939 64 8 0 1.802428 2.451949 -2.042335 65 6 0 2.965984 4.264966 -0.488083 66 1 0 3.377592 4.529511 -1.466669 67 1 0 1.907089 4.536640 -0.454418 68 1 0 3.520974 4.752729 0.315192 69 6 0 7.242219 -1.380442 0.974882 70 6 0 7.462838 0.577742 -0.439015 71 6 0 6.681253 1.508846 0.527372 72 6 0 6.187665 0.760911 1.780988 73 6 0 5.936291 -0.721413 1.456249 74 1 0 7.799900 -1.728369 1.854788 75 1 0 5.810992 1.906363 -0.013815 76 1 0 6.994107 0.815785 2.524451 77 1 0 5.584415 -1.237988 2.357981 78 1 0 6.793897 0.132275 -1.185701 79 8 0 8.122866 -0.473437 0.303078 80 8 0 8.447678 1.261208 -1.133660 81 1 0 9.008423 1.674023 -0.450959 82 8 0 7.519994 2.571440 0.972259 83 1 0 7.582037 3.212945 0.247080 84 8 0 5.063727 1.363563 2.382392 85 1 0 4.353421 1.423071 1.715235 86 6 0 6.981542 -2.606537 0.073810 87 8 0 7.788005 -2.674484 -0.994971 88 8 0 6.140067 -3.444297 0.313618 89 1 0 8.379680 -1.889586 -0.959868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1309419 0.0226327 0.0214893 Leave Link 202 at Sat Mar 29 17:43:10 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 7749.2313753736 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 Sat Mar 29 17:43:10 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= 1.10D-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= 682 687 693 697 705 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 17:43:13 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 Sat Mar 29 17:43:13 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= 0.008049 0.011881 -0.024227 Rot= 0.999999 -0.000331 -0.000330 0.000972 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= -2856.86995174381 Leave Link 401 at Sat Mar 29 17:43:18 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= -2856.86707044504 DIIS: error= 3.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.86707044504 IErMin= 1 ErrMin= 3.85D-03 ErrMax= 3.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-02 BMatP= 5.07D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.85D-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=4.47D-04 MaxDP=3.17D-02 OVMax= 3.29D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.47D-04 CP: 9.99D-01 E= -2856.96039144860 Delta-E= -0.093321003558 Rises=F Damp=F DIIS: error= 7.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96039144860 IErMin= 2 ErrMin= 7.16D-04 ErrMax= 7.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 5.07D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.16D-03 Coeff-Com: -0.500D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.497D-01 0.105D+01 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=9.09D-05 MaxDP=6.57D-03 DE=-9.33D-02 OVMax= 1.70D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.42D-05 CP: 9.99D-01 1.08D+00 E= -2856.96004115594 Delta-E= 0.000350292661 Rises=F Damp=F DIIS: error= 1.11D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96039144860 IErMin= 2 ErrMin= 7.16D-04 ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-03 BMatP= 1.19D-03 IDIUse=3 WtCom= 2.31D-01 WtEn= 7.69D-01 Coeff-Com: -0.488D-01 0.652D+00 0.397D+00 Coeff-En: 0.000D+00 0.566D+00 0.434D+00 Coeff: -0.113D-01 0.586D+00 0.426D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=6.15D-05 MaxDP=6.29D-03 DE= 3.50D-04 OVMax= 1.46D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.81D-05 CP: 9.99D-01 1.09D+00 3.54D-01 E= -2856.96176208331 Delta-E= -0.001720927372 Rises=F Damp=F DIIS: error= 3.58D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96176208331 IErMin= 4 ErrMin= 3.58D-04 ErrMax= 3.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-04 BMatP= 1.19D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.58D-03 Coeff-Com: -0.170D-01 0.184D+00 0.259D+00 0.575D+00 Coeff-En: 0.000D+00 0.000D+00 0.792D-01 0.921D+00 Coeff: -0.169D-01 0.183D+00 0.258D+00 0.576D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=1.91D-03 DE=-1.72D-03 OVMax= 4.68D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.02D-05 CP: 9.99D-01 1.09D+00 4.89D-01 6.84D-01 E= -2856.96192473082 Delta-E= -0.000162647515 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96192473082 IErMin= 5 ErrMin= 1.21D-04 ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-05 BMatP= 2.22D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: -0.565D-02 0.486D-01 0.124D+00 0.374D+00 0.459D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.171D-01 0.983D+00 Coeff: -0.565D-02 0.485D-01 0.124D+00 0.374D+00 0.459D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=5.57D-06 MaxDP=6.36D-04 DE=-1.63D-04 OVMax= 9.06D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96186135006 Delta-E= 0.000063380761 Rises=F Damp=F DIIS: error= 7.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96186135006 IErMin= 1 ErrMin= 7.17D-05 ErrMax= 7.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-06 BMatP= 7.86D-06 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=5.57D-06 MaxDP=6.36D-04 DE= 6.34D-05 OVMax= 5.89D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.22D-05 CP: 1.00D+00 E= -2856.96186570938 Delta-E= -0.000004359314 Rises=F Damp=F DIIS: error= 4.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96186570938 IErMin= 2 ErrMin= 4.74D-05 ErrMax= 4.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-06 BMatP= 7.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D+00 0.635D+00 Coeff: 0.365D+00 0.635D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=3.58D-06 MaxDP=4.46D-04 DE=-4.36D-06 OVMax= 7.97D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.57D-06 CP: 1.00D+00 9.89D-01 E= -2856.96186579969 Delta-E= -0.000000090311 Rises=F Damp=F DIIS: error= 4.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96186579969 IErMin= 2 ErrMin= 4.74D-05 ErrMax= 4.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-06 BMatP= 3.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.825D-02 0.494D+00 0.497D+00 Coeff: 0.825D-02 0.494D+00 0.497D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=2.34D-04 DE=-9.03D-08 OVMax= 4.52D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.13D-07 CP: 1.00D+00 1.00D+00 5.04D-01 E= -2856.96186844900 Delta-E= -0.000002649311 Rises=F Damp=F DIIS: error= 8.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96186844900 IErMin= 4 ErrMin= 8.86D-06 ErrMax= 8.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 3.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-02 0.293D+00 0.312D+00 0.399D+00 Coeff: -0.470D-02 0.293D+00 0.312D+00 0.399D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=3.51D-07 MaxDP=4.72D-05 DE=-2.65D-06 OVMax= 4.90D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 1.00D+00 5.18D-01 4.97D-01 E= -2856.96186853557 Delta-E= -0.000000086577 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96186853557 IErMin= 5 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-02 0.121D+00 0.130D+00 0.202D+00 0.549D+00 Coeff: -0.284D-02 0.121D+00 0.130D+00 0.202D+00 0.549D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=6.87D-08 MaxDP=6.31D-06 DE=-8.66D-08 OVMax= 7.01D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.78D-08 CP: 1.00D+00 1.00D+00 5.18D-01 5.02D-01 7.71D-01 E= -2856.96186853719 Delta-E= -0.000000001615 Rises=F Damp=F DIIS: error= 3.21D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96186853719 IErMin= 6 ErrMin= 3.21D-07 ErrMax= 3.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 2.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.925D-03 0.300D-01 0.325D-01 0.589D-01 0.270D+00 0.610D+00 Coeff: -0.925D-03 0.300D-01 0.325D-01 0.589D-01 0.270D+00 0.610D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=2.44D-08 MaxDP=2.69D-06 DE=-1.62D-09 OVMax= 3.48D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.87D-08 CP: 1.00D+00 1.00D+00 5.17D-01 5.09D-01 8.32D-01 CP: 8.06D-01 E= -2856.96186853738 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96186853738 IErMin= 7 ErrMin= 2.73D-07 ErrMax= 2.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-11 BMatP= 2.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-03 0.113D-03 0.216D-03 0.552D-02 0.832D-01 0.385D+00 Coeff-Com: 0.526D+00 Coeff: -0.139D-03 0.113D-03 0.216D-03 0.552D-02 0.832D-01 0.385D+00 Coeff: 0.526D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=1.33D-06 DE=-1.93D-10 OVMax= 1.94D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.47D-09 CP: 1.00D+00 1.00D+00 5.17D-01 5.12D-01 8.42D-01 CP: 8.63D-01 6.64D-01 E= -2856.96186853752 Delta-E= -0.000000000142 Rises=F Damp=F DIIS: error= 9.85D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96186853752 IErMin= 8 ErrMin= 9.85D-08 ErrMax= 9.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 6.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.834D-04-0.557D-02-0.596D-02-0.753D-02 0.243D-02 0.132D+00 Coeff-Com: 0.340D+00 0.544D+00 Coeff: 0.834D-04-0.557D-02-0.596D-02-0.753D-02 0.243D-02 0.132D+00 Coeff: 0.340D+00 0.544D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=4.06D-09 MaxDP=4.40D-07 DE=-1.42D-10 OVMax= 5.96D-07 SCF Done: E(RB3LYP) = -2856.96186854 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0087 KE= 2.832411017936D+03 PE=-2.219086456536D+04 EE= 8.752260303511D+03 Leave Link 502 at Sat Mar 29 17:46:37 2014, MaxMem= 1048576000 cpu: 1586.0 (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 Sat Mar 29 17:46:38 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 Sat Mar 29 17:46:38 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 Sat Mar 29 17:47:32 2014, MaxMem= 1048576000 cpu: 432.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.97923829D+00-6.42996442D-01-1.13605327D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002420258 0.000059285 0.001429740 2 6 0.002133247 -0.000482956 -0.001241396 3 6 -0.000402282 -0.000064231 -0.001227169 4 6 -0.000068585 0.000678555 -0.000736561 5 6 -0.001516478 0.000531469 0.000525147 6 1 -0.000800542 0.000994474 0.001462047 7 1 0.000479161 -0.001375212 -0.000295200 8 1 0.000528518 0.001066623 0.000756188 9 1 0.000191565 0.000592664 0.001064275 10 8 -0.000406131 -0.000566041 0.000510055 11 8 -0.000154886 -0.001530768 -0.001612519 12 8 0.000812004 -0.000317016 0.000430274 13 1 -0.000606755 0.000074964 -0.000189960 14 8 0.000606562 0.000526133 -0.000261108 15 1 0.000078193 -0.000476901 0.000410932 16 6 -0.006123772 -0.002723764 -0.001889535 17 8 0.002883247 0.002392158 0.000972156 18 8 0.002518130 -0.000263077 -0.000550102 19 6 0.000234126 -0.001229232 -0.000510172 20 1 -0.000311998 -0.000346139 0.000328990 21 1 -0.000541581 0.000787856 -0.000902597 22 1 0.000440225 0.000589370 0.000441692 23 6 0.000131491 0.000985493 -0.000323420 24 6 0.000178301 0.000416602 -0.001680267 25 6 -0.000182686 0.000405041 -0.000853511 26 6 -0.000469763 -0.000036544 0.001401344 27 6 -0.000614878 -0.000439756 0.001148697 28 1 -0.000851637 0.000278992 -0.000608262 29 1 0.001111980 -0.000820938 0.000680241 30 1 -0.000922010 0.000205773 -0.000886769 31 1 0.000495499 0.000192695 -0.001075499 32 1 -0.000542351 -0.000819670 0.001385378 33 8 0.000288711 0.000619319 0.000431533 34 8 -0.001256471 0.000037914 0.000061482 35 8 -0.000299555 0.000513095 0.000918678 36 1 0.000550385 -0.000232187 -0.000522699 37 8 0.000748456 0.000842475 -0.000067832 38 1 -0.000779509 -0.000558845 -0.000124483 39 6 0.000656543 -0.004314419 0.002379160 40 8 -0.000673535 0.001507924 -0.000204648 41 8 -0.000134594 0.002593124 -0.000574318 42 6 -0.000118839 -0.000493517 -0.000529876 43 1 -0.000046004 0.000660756 -0.000584715 44 1 0.000837511 -0.000312036 0.000224358 45 1 -0.000843070 0.000036772 0.000815298 46 6 0.003188969 0.000456987 -0.001379019 47 6 0.000044800 -0.001137921 0.001814129 48 6 -0.000146970 -0.001289129 -0.000515991 49 6 -0.000854536 -0.000597140 -0.000938023 50 6 0.000654654 -0.001328237 -0.000838490 51 1 -0.002032500 0.000294875 0.000100278 52 1 -0.000000800 0.000908695 -0.000756890 53 1 -0.000215549 0.001551651 0.000846274 54 1 0.000856051 0.000025485 0.001205729 55 1 0.000190666 0.000310366 -0.001501001 56 8 0.001016031 -0.000090339 -0.000282733 57 8 -0.000834147 -0.000622038 0.000279774 58 8 0.000010193 -0.000099549 0.000114878 59 1 0.000626107 0.000252515 -0.000048171 60 8 0.001616879 -0.000169677 0.001929455 61 1 -0.001638224 0.000696536 -0.001053429 62 6 -0.001250504 0.003049744 0.002592299 63 8 -0.001322319 -0.001455945 -0.000530880 64 8 0.001932704 -0.001871163 -0.000634757 65 6 -0.000174361 0.001160250 -0.000163207 66 1 -0.000309049 -0.000053761 0.000853018 67 1 0.000712122 -0.000474413 0.000098672 68 1 -0.000538706 -0.000375970 -0.000993920 69 6 0.000630885 -0.000389564 -0.000838094 70 6 -0.000011951 0.000462378 -0.001731027 71 6 -0.000569466 -0.000209301 0.000112926 72 6 -0.000440110 -0.000344553 0.000897077 73 6 -0.000320959 0.000163206 0.001056022 74 1 -0.000902336 0.000122814 -0.001235438 75 1 0.000886846 -0.000153247 0.000297792 76 1 -0.000711665 -0.000397345 -0.001149197 77 1 0.000524005 0.000508398 -0.000909367 78 1 0.000323073 0.000578699 0.001023670 79 8 0.000489197 0.000886370 0.001159124 80 8 -0.000410649 -0.001969533 0.000182994 81 1 -0.000604840 0.001019168 0.000472419 82 8 0.001428669 -0.000351858 -0.000609493 83 1 -0.000954237 0.000843750 0.000561369 84 8 0.000612526 0.000895176 -0.000082320 85 1 -0.000676503 -0.000044971 -0.000314183 86 6 -0.000224909 -0.002410151 -0.000193787 87 8 -0.000583997 0.000092684 0.000435782 88 8 0.001083563 0.001683786 -0.000614237 89 1 -0.000754850 -0.000314009 0.000954929 ------------------------------------------------------------------- Cartesian Forces: Max 0.006123772 RMS 0.001062621 Leave Link 716 at Sat Mar 29 17:47:32 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 0.005361857 RMS 0.000730196 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 = .73020D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -4.77D-03 DEPred=-4.61D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.08D-01 DXNew= 8.4853D-01 1.8225D+00 Trust test= 1.03D+00 RLast= 6.08D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00324 0.00399 0.00466 0.00496 Eigenvalues --- 0.00520 0.00529 0.00581 0.00603 0.00680 Eigenvalues --- 0.00912 0.00958 0.01056 0.01070 0.01171 Eigenvalues --- 0.01196 0.01268 0.01276 0.01287 0.01309 Eigenvalues --- 0.01325 0.01356 0.01378 0.01400 0.01420 Eigenvalues --- 0.01452 0.01468 0.01503 0.01520 0.01534 Eigenvalues --- 0.01566 0.01583 0.01600 0.01609 0.01624 Eigenvalues --- 0.01712 0.01791 0.01882 0.02145 0.02158 Eigenvalues --- 0.02238 0.02260 0.02296 0.02706 0.03024 Eigenvalues --- 0.03051 0.03092 0.03224 0.03493 0.03687 Eigenvalues --- 0.04297 0.04354 0.04369 0.04480 0.04503 Eigenvalues --- 0.04515 0.04581 0.04728 0.04816 0.04836 Eigenvalues --- 0.04854 0.04902 0.04967 0.04978 0.05042 Eigenvalues --- 0.05169 0.05216 0.05282 0.05446 0.05523 Eigenvalues --- 0.05587 0.05827 0.05926 0.05969 0.06126 Eigenvalues --- 0.06333 0.06456 0.06557 0.06563 0.06692 Eigenvalues --- 0.06733 0.06819 0.06904 0.06963 0.07001 Eigenvalues --- 0.07107 0.07149 0.07191 0.07359 0.07407 Eigenvalues --- 0.07522 0.08195 0.08531 0.08754 0.09206 Eigenvalues --- 0.09254 0.09394 0.09702 0.10038 0.10230 Eigenvalues --- 0.10283 0.10555 0.10706 0.10707 0.10719 Eigenvalues --- 0.10746 0.11114 0.11326 0.11880 0.12656 Eigenvalues --- 0.12932 0.14611 0.14913 0.15103 0.15830 Eigenvalues --- 0.15923 0.15979 0.15997 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 0.16002 0.16014 0.16234 0.16370 Eigenvalues --- 0.16645 0.16872 0.17057 0.17226 0.17678 Eigenvalues --- 0.18011 0.18148 0.19104 0.19338 0.19388 Eigenvalues --- 0.19487 0.19681 0.20053 0.20275 0.20444 Eigenvalues --- 0.20532 0.20895 0.21354 0.23428 0.23669 Eigenvalues --- 0.24779 0.24933 0.24981 0.24987 0.24997 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25121 0.25319 0.26116 0.26206 0.26276 Eigenvalues --- 0.26597 0.26923 0.27076 0.27458 0.27487 Eigenvalues --- 0.27555 0.27571 0.27929 0.27988 0.28328 Eigenvalues --- 0.28415 0.28706 0.29972 0.30392 0.30555 Eigenvalues --- 0.30610 0.30634 0.30688 0.30736 0.30747 Eigenvalues --- 0.30807 0.30861 0.30882 0.30919 0.31005 Eigenvalues --- 0.31080 0.31131 0.31148 0.31153 0.31262 Eigenvalues --- 0.31559 0.31612 0.31659 0.31696 0.31738 Eigenvalues --- 0.31775 0.31880 0.31916 0.31931 0.31941 Eigenvalues --- 0.31948 0.32277 0.33175 0.33697 0.36728 Eigenvalues --- 0.37303 0.38195 0.38308 0.39152 0.39801 Eigenvalues --- 0.40628 0.40775 0.40815 0.40960 0.41212 Eigenvalues --- 0.41520 0.41653 0.42065 0.42095 0.42226 Eigenvalues --- 0.42403 0.42831 0.43194 0.43515 0.43758 Eigenvalues --- 0.44260 0.44553 0.44661 0.44839 0.46098 Eigenvalues --- 0.46459 0.48513 0.52041 0.52680 0.52917 Eigenvalues --- 0.53190 0.53264 0.53270 0.53376 0.53780 Eigenvalues --- 0.53905 0.53921 0.53993 0.54139 0.54221 Eigenvalues --- 0.54430 0.54731 0.88430 0.89932 0.90367 Eigenvalues --- 0.91520 RFO step: Lambda=-5.10073420D-03 EMin= 2.67227937D-03 Quartic linear search produced a step of 0.33028. Iteration 1 RMS(Cart)= 0.14061116 RMS(Int)= 0.00384493 Iteration 2 RMS(Cart)= 0.00877851 RMS(Int)= 0.00020991 Iteration 3 RMS(Cart)= 0.00003185 RMS(Int)= 0.00020943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020943 ITry= 1 IFail=0 DXMaxC= 9.83D-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 2.53474 -0.00010 0.00043 0.00095 0.00161 2.53635 R2 2.59440 -0.00127 -0.00113 -0.00311 -0.00389 2.59050 R3 2.85783 -0.00136 -0.00094 -0.00470 -0.00564 2.85219 R4 2.88833 0.00042 -0.00097 0.00077 -0.00041 2.88791 R5 2.07096 -0.00092 -0.00136 -0.00098 -0.00234 2.06863 R6 2.74706 -0.00011 -0.00052 0.00249 0.00209 2.74914 R7 2.62376 -0.00257 -0.00299 -0.00721 -0.01020 2.61357 R8 2.90971 -0.00032 -0.00133 -0.00172 -0.00336 2.90635 R9 2.06949 -0.00164 -0.00219 -0.00401 -0.00620 2.06329 R10 2.67542 -0.00015 0.00042 -0.00071 -0.00030 2.67512 R11 2.84496 0.00080 0.00067 0.00270 0.00327 2.84824 R12 2.08241 -0.00120 -0.00172 -0.00231 -0.00403 2.07839 R13 2.70893 -0.00010 0.00046 -0.00099 -0.00053 2.70840 R14 2.05379 -0.00067 -0.00082 -0.00176 -0.00258 2.05121 R15 2.71974 -0.00159 -0.00126 -0.00391 -0.00517 2.71457 R16 1.83652 -0.00002 0.00026 -0.00004 0.00022 1.83674 R17 1.83296 0.00011 0.00028 0.00026 0.00055 1.83351 R18 2.54859 -0.00062 -0.00181 -0.00092 -0.00274 2.54586 R19 2.28688 -0.00226 -0.00096 -0.00063 -0.00158 2.28530 R20 2.71763 0.00030 0.00061 0.00217 0.00278 2.72041 R21 2.06130 -0.00050 -0.00033 -0.00013 -0.00046 2.06084 R22 2.06434 -0.00126 -0.00192 -0.00304 -0.00496 2.05939 R23 2.07120 -0.00077 -0.00122 -0.00164 -0.00286 2.06834 R24 2.90097 -0.00215 -0.00337 -0.01172 -0.01510 2.88587 R25 2.08763 -0.00107 -0.00140 -0.00164 -0.00304 2.08459 R26 2.69644 -0.00007 -0.00062 -0.00143 -0.00204 2.69440 R27 2.87909 -0.00024 0.00079 -0.00147 -0.00068 2.87840 R28 2.91046 0.00020 0.00048 0.00140 0.00190 2.91236 R29 2.06845 -0.00170 -0.00316 -0.00314 -0.00631 2.06214 R30 2.66428 -0.00053 -0.00056 -0.00300 -0.00354 2.66074 R31 2.69569 -0.00079 -0.00025 -0.00181 -0.00205 2.69363 R32 2.91830 0.00009 0.00089 0.00229 0.00317 2.92147 R33 2.07178 -0.00152 -0.00230 -0.00347 -0.00577 2.06601 R34 2.67388 0.00050 0.00061 0.00087 0.00148 2.67536 R35 2.91634 -0.00049 -0.00049 -0.00060 -0.00111 2.91523 R36 2.07684 -0.00125 -0.00190 -0.00254 -0.00443 2.07241 R37 2.66198 0.00008 0.00016 -0.00065 -0.00049 2.66149 R38 2.06862 -0.00110 -0.00154 -0.00247 -0.00401 2.06460 R39 2.70096 0.00051 0.00086 0.00322 0.00408 2.70504 R40 1.83505 0.00019 0.00023 0.00053 0.00077 1.83582 R41 1.83787 0.00045 0.00027 0.00106 0.00133 1.83920 R42 2.52708 -0.00066 -0.00114 -0.00058 -0.00172 2.52536 R43 2.30079 -0.00128 -0.00075 -0.00028 -0.00103 2.29976 R44 2.72175 0.00018 0.00033 0.00073 0.00105 2.72280 R45 2.06780 -0.00089 -0.00146 -0.00215 -0.00362 2.06418 R46 2.06749 -0.00090 -0.00148 -0.00224 -0.00372 2.06377 R47 2.06244 -0.00114 -0.00183 -0.00271 -0.00454 2.05790 R48 2.89704 -0.00004 0.00271 0.00205 0.00477 2.90181 R49 2.07894 -0.00157 -0.00198 -0.00442 -0.00640 2.07254 R50 2.71089 -0.00040 0.00008 0.00100 0.00120 2.71208 R51 2.87572 -0.00021 0.00056 -0.00231 -0.00174 2.87397 R52 2.93784 -0.00037 -0.00024 -0.00174 -0.00199 2.93584 R53 2.07071 -0.00154 -0.00186 -0.00326 -0.00512 2.06559 R54 2.68907 -0.00016 -0.00025 0.00241 0.00228 2.69135 R55 2.66426 -0.00188 -0.00180 -0.00535 -0.00714 2.65712 R56 2.91275 -0.00001 -0.00047 -0.00281 -0.00338 2.90937 R57 2.07716 -0.00118 -0.00192 -0.00221 -0.00413 2.07303 R58 2.67647 0.00019 0.00039 0.00031 0.00070 2.67718 R59 2.98129 -0.00104 -0.00126 -0.00508 -0.00648 2.97482 R60 2.06921 -0.00152 -0.00238 -0.00309 -0.00548 2.06373 R61 2.68518 0.00070 0.00080 0.00137 0.00217 2.68735 R62 2.06729 -0.00138 -0.00206 -0.00348 -0.00554 2.06175 R63 2.70735 -0.00113 -0.00108 -0.00227 -0.00334 2.70401 R64 1.83836 0.00046 0.00018 0.00135 0.00153 1.83989 R65 1.83511 -0.00001 0.00025 0.00003 0.00028 1.83539 R66 2.54254 -0.00199 -0.00169 -0.00556 -0.00725 2.53529 R67 2.28945 -0.00113 -0.00109 0.00025 -0.00084 2.28861 R68 2.72955 0.00032 0.00067 0.00175 0.00242 2.73197 R69 2.06753 -0.00090 -0.00147 -0.00221 -0.00369 2.06385 R70 2.06681 -0.00080 -0.00147 -0.00174 -0.00321 2.06360 R71 2.06247 -0.00117 -0.00185 -0.00278 -0.00463 2.05784 R72 2.91011 -0.00022 0.00040 -0.00013 0.00026 2.91037 R73 2.07552 -0.00149 -0.00210 -0.00333 -0.00543 2.07008 R74 2.70536 0.00043 0.00087 0.00049 0.00134 2.70670 R75 2.91728 0.00050 0.00121 0.00223 0.00345 2.92073 R76 2.93470 -0.00029 0.00036 -0.00269 -0.00232 2.93238 R77 2.07308 -0.00113 -0.00173 -0.00217 -0.00390 2.06917 R78 2.73280 0.00047 0.00082 0.00268 0.00348 2.73629 R79 2.61819 -0.00152 -0.00088 -0.00433 -0.00520 2.61298 R80 2.91201 -0.00040 -0.00034 -0.00029 -0.00060 2.91141 R81 2.07720 -0.00090 -0.00141 -0.00165 -0.00307 2.07413 R82 2.69279 0.00063 0.00040 0.00202 0.00242 2.69521 R83 2.90670 -0.00006 -0.00142 0.00076 -0.00065 2.90605 R84 2.07534 -0.00132 -0.00217 -0.00273 -0.00490 2.07044 R85 2.66452 0.00024 0.00052 -0.00045 0.00007 2.66460 R86 2.07336 -0.00115 -0.00178 -0.00211 -0.00389 2.06946 R87 1.84278 0.00042 0.00015 0.00044 0.00060 1.84338 R88 1.83339 0.00008 0.00019 0.00004 0.00023 1.83361 R89 1.84495 0.00070 0.00033 0.00153 0.00186 1.84681 R90 2.53343 -0.00190 -0.00151 -0.00335 -0.00486 2.52856 R91 2.28917 -0.00204 -0.00129 -0.00085 -0.00215 2.28702 R92 1.85864 -0.00067 0.00006 -0.00083 -0.00077 1.85787 A1 2.16250 0.00047 0.00182 0.00321 0.00477 2.16728 A2 2.12851 -0.00007 0.00045 -0.00299 -0.00241 2.12610 A3 1.99082 -0.00038 -0.00236 -0.00013 -0.00237 1.98846 A4 1.93181 0.00077 0.00158 0.00959 0.01099 1.94280 A5 1.90380 0.00026 -0.00385 -0.00703 -0.01154 1.89226 A6 1.89195 0.00116 0.00402 0.01012 0.01443 1.90638 A7 1.87298 -0.00064 -0.00359 -0.01237 -0.01579 1.85719 A8 1.97482 -0.00083 -0.00036 -0.00121 -0.00186 1.97297 A9 1.88701 -0.00075 0.00198 0.00007 0.00238 1.88938 A10 1.89582 -0.00033 -0.00563 -0.01197 -0.01868 1.87714 A11 1.89838 0.00029 0.00257 0.00682 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0.04108 0.04742 1.30839 D122 -0.85867 -0.00003 0.00581 0.02909 0.03490 -0.82377 D123 1.25353 0.00007 0.00151 0.02956 0.03112 1.28465 D124 -0.81126 0.00027 0.00674 0.03412 0.04098 -0.77028 D125 -2.93091 0.00009 0.00619 0.02213 0.02847 -2.90244 D126 -0.88359 -0.00012 0.00105 0.03651 0.03748 -0.84612 D127 -2.94838 0.00008 0.00627 0.04107 0.04734 -2.90104 D128 1.21516 -0.00010 0.00573 0.02909 0.03483 1.24998 D129 1.36232 -0.00041 0.00226 -0.01248 -0.01033 1.35199 D130 -0.71432 -0.00035 0.00180 -0.01711 -0.01531 -0.72963 D131 -2.77290 -0.00186 0.00419 -0.03836 -0.03427 -2.80716 D132 2.43819 -0.00107 -0.04246 -0.12905 -0.17153 2.26667 D133 -0.73010 -0.00132 -0.02963 -0.12373 -0.15347 -0.88358 D134 -1.74554 -0.00130 -0.04088 -0.13332 -0.17421 -1.91976 D135 1.36934 -0.00156 -0.02805 -0.12800 -0.15616 1.21318 D136 0.33524 -0.00010 -0.04227 -0.11538 -0.15748 0.17777 D137 -2.83306 -0.00036 -0.02944 -0.11006 -0.13942 -2.97248 D138 1.57533 -0.00010 -0.00487 -0.00482 -0.00965 1.56567 D139 -0.47657 0.00004 -0.00425 -0.00474 -0.00900 -0.48557 D140 -2.60804 0.00018 -0.00578 -0.00449 -0.01031 -2.61834 D141 -0.46137 -0.00024 -0.00446 -0.00616 -0.01055 -0.47192 D142 -2.51327 -0.00010 -0.00384 -0.00608 -0.00989 -2.52316 D143 1.63845 0.00004 -0.00537 -0.00583 -0.01120 1.62725 D144 -2.59311 0.00008 -0.00464 -0.00212 -0.00669 -2.59980 D145 1.63818 0.00021 -0.00402 -0.00204 -0.00604 1.63214 D146 -0.49329 0.00036 -0.00555 -0.00179 -0.00734 -0.50063 D147 -0.64907 -0.00022 -0.00325 -0.00770 -0.01082 -0.65989 D148 -2.74892 -0.00037 -0.00253 -0.00870 -0.01112 -2.76004 D149 1.46275 -0.00028 -0.00300 -0.01308 -0.01601 1.44674 D150 -2.40233 -0.00009 0.00833 0.00382 0.01204 -2.39029 D151 -0.28091 -0.00009 0.00849 0.00370 0.01220 -0.26872 D152 1.73123 -0.00044 0.00940 0.00535 0.01485 1.74609 D153 0.90829 0.00034 0.01336 0.03029 0.04345 0.95174 D154 3.00391 0.00011 0.01345 0.03153 0.04480 3.04870 D155 -1.27647 0.00054 0.01792 0.04291 0.06075 -1.21572 D156 2.96124 0.00010 0.01285 0.02810 0.04085 3.00208 D157 -1.22633 -0.00013 0.01294 0.02935 0.04219 -1.18414 D158 0.77648 0.00030 0.01741 0.04073 0.05815 0.83462 D159 -1.24305 0.00043 0.01466 0.03366 0.04828 -1.19477 D160 0.85257 0.00019 0.01475 0.03491 0.04963 0.90220 D161 2.85538 0.00063 0.01922 0.04629 0.06558 2.92096 D162 1.16615 -0.00020 -0.00388 -0.02072 -0.02444 1.14172 D163 -2.97711 -0.00057 -0.00705 -0.02901 -0.03622 -3.01332 D164 -0.93439 -0.00007 -0.00537 -0.02061 -0.02599 -0.96038 D165 -2.30580 -0.00002 -0.01228 -0.03119 -0.04350 -2.34930 D166 -0.25856 -0.00057 -0.01331 -0.04281 -0.05622 -0.31478 D167 1.86408 -0.00027 -0.01115 -0.03586 -0.04709 1.81699 D168 1.90856 0.00011 -0.01185 -0.03565 -0.04744 1.86112 D169 -2.32739 -0.00044 -0.01288 -0.04727 -0.06016 -2.38755 D170 -0.20474 -0.00014 -0.01072 -0.04031 -0.05103 -0.25578 D171 -0.14313 0.00020 -0.01367 -0.04245 -0.05608 -0.19921 D172 1.90411 -0.00035 -0.01470 -0.05407 -0.06881 1.83531 D173 -2.25643 -0.00005 -0.01254 -0.04712 -0.05968 -2.31610 D174 1.53140 0.00094 0.02177 0.09408 0.11559 1.64699 D175 -0.65726 0.00127 0.02595 0.10917 0.13538 -0.52188 D176 -2.74232 0.00142 0.02484 0.10562 0.13047 -2.61186 D177 2.67101 -0.00014 0.01235 -0.00456 0.00783 2.67884 D178 -1.50677 0.00021 0.01300 0.00047 0.01344 -1.49334 D179 0.60055 0.00019 0.01132 0.00432 0.01564 0.61619 D180 -3.09152 0.00039 0.00873 0.03002 0.03888 -3.05264 D181 0.07714 0.00070 -0.00413 0.02497 0.02071 0.09784 D182 -1.11425 0.00011 0.00071 0.00596 0.00667 -1.10758 D183 0.99129 0.00009 0.00025 0.00632 0.00657 0.99786 D184 3.07784 0.00003 0.00038 0.00531 0.00568 3.08352 D185 -2.65501 0.00031 0.00268 0.02943 0.03209 -2.62292 D186 1.51010 0.00015 0.00398 0.02078 0.02476 1.53486 D187 -0.58371 0.00005 0.00411 0.02155 0.02567 -0.55805 D188 1.59336 0.00060 0.00142 0.03044 0.03186 1.62522 D189 -0.52471 0.00044 0.00273 0.02180 0.02453 -0.50018 D190 -2.61853 0.00034 0.00286 0.02256 0.02544 -2.59309 D191 -0.58352 -0.00012 0.00168 0.02217 0.02385 -0.55967 D192 -2.70160 -0.00028 0.00298 0.01353 0.01652 -2.68508 D193 1.48777 -0.00038 0.00312 0.01430 0.01743 1.50520 D194 -0.56151 -0.00029 -0.00510 -0.02283 -0.02791 -0.58942 D195 -2.62766 -0.00003 -0.00490 -0.01970 -0.02456 -2.65221 D196 1.64171 -0.00022 -0.00461 -0.01668 -0.02128 1.62043 D197 2.40645 0.00011 0.00571 0.01430 0.01997 2.42642 D198 -0.75207 0.00038 -0.00161 0.03287 0.03123 -0.72084 D199 -1.79662 -0.00018 0.00499 0.00844 0.01343 -1.78319 D200 1.32805 0.00009 -0.00232 0.02700 0.02469 1.35274 D201 0.19209 0.00018 0.00668 0.00945 0.01615 0.20824 D202 -2.96642 0.00045 -0.00064 0.02801 0.02740 -2.93902 D203 1.60059 -0.00017 -0.00839 -0.01453 -0.02291 1.57768 D204 -0.49143 -0.00006 -0.00825 -0.01599 -0.02424 -0.51566 D205 -2.59925 -0.00006 -0.00872 -0.01418 -0.02291 -2.62216 D206 -0.51970 -0.00017 -0.00412 -0.00856 -0.01265 -0.53235 D207 -2.61172 -0.00006 -0.00398 -0.01001 -0.01398 -2.62570 D208 1.56364 -0.00005 -0.00445 -0.00821 -0.01265 1.55099 D209 -2.59542 -0.00008 -0.00798 -0.00885 -0.01682 -2.61224 D210 1.59574 0.00003 -0.00785 -0.01031 -0.01815 1.57760 D211 -0.51208 0.00004 -0.00832 -0.00850 -0.01682 -0.52890 D212 1.12455 0.00032 0.00606 0.01765 0.02370 1.14825 D213 -1.01321 0.00029 0.00957 0.02331 0.03286 -0.98035 D214 -3.03026 0.00013 0.00822 0.01739 0.02560 -3.00466 D215 0.97751 -0.00071 -0.01687 -0.06198 -0.07887 0.89864 D216 3.10620 -0.00070 -0.01729 -0.06014 -0.07744 3.02877 D217 -1.13203 -0.00068 -0.01777 -0.05877 -0.07652 -1.20855 D218 -0.50965 0.00032 0.00182 0.00656 0.00839 -0.50125 D219 1.53921 -0.00006 -0.00238 -0.00508 -0.00746 1.53175 D220 -2.71311 -0.00023 -0.00214 -0.00919 -0.01131 -2.72442 D221 1.57401 0.00038 0.00127 0.00902 0.01029 1.58430 D222 -2.66032 -0.00001 -0.00293 -0.00262 -0.00556 -2.66588 D223 -0.62945 -0.00017 -0.00269 -0.00673 -0.00941 -0.63887 D224 -2.62288 0.00023 0.00138 0.00611 0.00750 -2.61537 D225 -0.57402 -0.00016 -0.00282 -0.00552 -0.00835 -0.58237 D226 1.45684 -0.00032 -0.00258 -0.00963 -0.01220 1.44464 D227 1.34170 0.00087 0.00844 0.06390 0.07235 1.41405 D228 -2.80721 0.00084 0.00766 0.06279 0.07043 -2.73678 D229 -0.73979 0.00069 0.00807 0.06234 0.07041 -0.66937 D230 -1.03523 0.00012 -0.00143 -0.01418 -0.01565 -1.05088 D231 1.05270 -0.00013 -0.00046 -0.01225 -0.01277 1.03993 D232 -3.14005 0.00001 -0.00035 -0.01605 -0.01645 3.12669 D233 -3.07121 0.00025 0.00326 -0.00501 -0.00176 -3.07297 D234 -0.98329 0.00000 0.00423 -0.00308 0.00112 -0.98216 D235 1.10714 0.00015 0.00434 -0.00687 -0.00255 1.10459 D236 1.18224 -0.00018 0.00298 -0.00609 -0.00307 1.17917 D237 -3.01302 -0.00043 0.00395 -0.00417 -0.00018 -3.01320 D238 -0.92259 -0.00028 0.00406 -0.00796 -0.00386 -0.92645 D239 0.99255 0.00029 0.01389 0.02226 0.03617 1.02873 D240 -1.19756 0.00003 0.01037 0.00907 0.01944 -1.17812 D241 3.03327 0.00000 0.01191 0.01446 0.02635 3.05962 D242 -0.00820 0.00029 -0.00326 0.01221 0.00894 0.00075 D243 -3.13300 0.00002 0.00399 -0.00621 -0.00221 -3.13521 Item Value Threshold Converged? Maximum Force 0.005362 0.000450 NO RMS Force 0.000730 0.000300 NO Maximum Displacement 0.982843 0.001800 NO RMS Displacement 0.140318 0.001200 NO Predicted change in Energy=-3.748832D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 17:47:33 2014, MaxMem= 1048576000 cpu: 2.1 (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 -7.370571 0.017759 0.822268 2 6 0 -5.475643 0.313724 -0.567747 3 6 0 -6.343011 1.202505 -1.458362 4 6 0 -7.717027 0.524680 -1.592505 5 6 0 -8.196358 0.081926 -0.233856 6 1 0 -5.883136 1.283880 -2.445285 7 1 0 -8.411839 1.271638 -2.003511 8 1 0 -9.245151 -0.152178 -0.080750 9 1 0 -5.496458 -0.727783 -0.904095 10 8 0 -6.035019 0.323166 0.775163 11 8 0 -4.197177 0.837917 -0.508193 12 8 0 -6.451205 2.515305 -0.939890 13 1 0 -6.726125 2.443373 -0.010396 14 8 0 -7.546000 -0.564268 -2.508514 15 1 0 -8.371780 -1.073231 -2.529326 16 6 0 -7.869815 -0.334109 2.202475 17 8 0 -7.224093 -1.300270 2.884052 18 8 0 -8.802792 0.253381 2.699345 19 6 0 -6.247628 -2.142198 2.243689 20 1 0 -5.358636 -1.582162 1.951545 21 1 0 -5.987094 -2.893473 2.988891 22 1 0 -6.673835 -2.634317 1.363839 23 6 0 -2.300592 -0.739316 -0.522367 24 6 0 -0.818805 1.023389 -1.086277 25 6 0 -1.578280 2.033629 -0.204363 26 6 0 -2.375020 1.314837 0.908552 27 6 0 -3.211640 0.171949 0.297225 28 1 0 -1.549597 -1.158244 0.168555 29 1 0 -2.288152 2.554975 -0.852091 30 1 0 -1.669369 0.877788 1.625304 31 1 0 -3.694660 -0.395521 1.096171 32 1 0 -0.418960 1.508621 -1.978171 33 8 0 -1.638490 -0.019014 -1.559545 34 8 0 0.255592 0.538781 -0.284644 35 8 0 -0.701053 3.025375 0.296865 36 1 0 -0.036334 2.562598 0.833285 37 8 0 -3.188611 2.194127 1.649165 38 1 0 -3.904004 2.465272 1.047554 39 6 0 -3.025392 -1.948453 -1.099210 40 8 0 -2.432775 -2.426032 -2.197660 41 8 0 -4.015308 -2.432322 -0.582507 42 6 0 -3.049138 -3.593560 -2.774732 43 1 0 -3.040599 -4.420623 -2.061253 44 1 0 -4.080343 -3.376098 -3.061103 45 1 0 -2.448071 -3.832221 -3.650896 46 6 0 2.593535 0.562777 -0.759287 47 6 0 3.587487 -0.921770 0.786238 48 6 0 2.864101 -2.016337 -0.045778 49 6 0 1.395794 -1.625234 -0.293549 50 6 0 1.277631 -0.203210 -0.958383 51 1 0 3.360340 0.166986 -1.436190 52 1 0 2.869531 -2.941446 0.543756 53 1 0 0.967196 -2.377996 -0.958597 54 1 0 1.041424 -0.292573 -2.019782 55 1 0 3.492201 -1.120178 1.856912 56 8 0 3.005121 0.364692 0.601258 57 8 0 4.941402 -0.904393 0.407169 58 8 0 3.473500 -2.221619 -1.308131 59 1 0 4.361607 -2.581115 -1.134981 60 8 0 0.667978 -1.692780 0.926306 61 1 0 0.670244 -0.800314 1.309482 62 6 0 2.415164 2.039018 -1.078436 63 8 0 2.878779 2.851830 -0.117009 64 8 0 1.909231 2.417106 -2.111779 65 6 0 2.620041 4.257005 -0.337406 66 1 0 3.135376 4.602832 -1.236074 67 1 0 1.545677 4.417318 -0.449316 68 1 0 3.000875 4.761582 0.549275 69 6 0 7.219619 -1.444896 0.958083 70 6 0 7.477828 0.566819 -0.365146 71 6 0 6.689308 1.466890 0.622801 72 6 0 6.164752 0.671638 1.833597 73 6 0 5.912878 -0.796686 1.452207 74 1 0 7.751692 -1.847795 1.826737 75 1 0 5.835696 1.898465 0.084488 76 1 0 6.964155 0.684063 2.582733 77 1 0 5.555736 -1.345118 2.330241 78 1 0 6.813259 0.143824 -1.125645 79 8 0 8.122873 -0.510623 0.355743 80 8 0 8.468411 1.267674 -1.028090 81 1 0 8.976887 1.714971 -0.326004 82 8 0 7.530470 2.501865 1.128217 83 1 0 7.562443 3.204492 0.459795 84 8 0 5.044922 1.269036 2.447860 85 1 0 4.331204 1.344701 1.784550 86 6 0 6.964886 -2.623361 -0.008954 87 8 0 7.807189 -2.651318 -1.048253 88 8 0 6.093753 -3.447068 0.156319 89 1 0 8.408829 -1.881766 -0.936937 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1311348 0.0229160 0.0217803 Leave Link 202 at Sat Mar 29 17:47:33 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7779.3948413775 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 Sat Mar 29 17:47:33 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 699 703 703 703 705 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 17:47:35 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 Sat Mar 29 17:47:36 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= 0.014866 -0.001877 -0.013080 Rot= 1.000000 0.000100 -0.000051 0.000785 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= -2856.86952802416 Leave Link 401 at Sat Mar 29 17:47:41 2014, MaxMem= 1048576000 cpu: 43.4 (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= -2856.87771068532 DIIS: error= 5.71D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.87771068532 IErMin= 1 ErrMin= 5.71D-03 ErrMax= 5.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-02 BMatP= 4.56D-02 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.71D-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=4.42D-04 MaxDP=3.72D-02 OVMax= 4.24D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.42D-04 CP: 9.99D-01 E= -2856.96299169939 Delta-E= -0.085281014071 Rises=F Damp=F DIIS: error= 8.83D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96299169939 IErMin= 2 ErrMin= 8.83D-04 ErrMax= 8.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-03 BMatP= 4.56D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.83D-03 Coeff-Com: -0.424D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.420D-01 0.104D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.92D-05 MaxDP=8.93D-03 DE=-8.53D-02 OVMax= 1.16D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.38D-05 CP: 9.99D-01 1.07D+00 E= -2856.96274350890 Delta-E= 0.000248190490 Rises=F Damp=F DIIS: error= 1.22D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96299169939 IErMin= 2 ErrMin= 8.83D-04 ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-03 BMatP= 1.24D-03 IDIUse=3 WtCom= 2.22D-01 WtEn= 7.78D-01 Coeff-Com: -0.483D-01 0.639D+00 0.410D+00 Coeff-En: 0.000D+00 0.548D+00 0.452D+00 Coeff: -0.107D-01 0.568D+00 0.443D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.93D-05 MaxDP=7.73D-03 DE= 2.48D-04 OVMax= 9.79D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.87D-05 CP: 9.99D-01 1.09D+00 3.86D-01 E= -2856.96437265734 Delta-E= -0.001629148443 Rises=F Damp=F DIIS: error= 5.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96437265734 IErMin= 4 ErrMin= 5.70D-04 ErrMax= 5.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-04 BMatP= 1.24D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.70D-03 Coeff-Com: -0.181D-01 0.189D+00 0.274D+00 0.555D+00 Coeff-En: 0.000D+00 0.000D+00 0.924D-01 0.908D+00 Coeff: -0.180D-01 0.188D+00 0.273D+00 0.557D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=2.31D-03 DE=-1.63D-03 OVMax= 4.08D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.06D-05 CP: 9.99D-01 1.09D+00 5.22D-01 6.79D-01 E= -2856.96454826235 Delta-E= -0.000175605006 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96454826235 IErMin= 5 ErrMin= 1.70D-04 ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-05 BMatP= 2.59D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: -0.655D-02 0.557D-01 0.139D+00 0.377D+00 0.435D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.329D-01 0.967D+00 Coeff: -0.654D-02 0.557D-01 0.139D+00 0.376D+00 0.436D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.83D-06 MaxDP=6.99D-04 DE=-1.76D-04 OVMax= 1.07D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96453750550 Delta-E= 0.000010756845 Rises=F Damp=F DIIS: error= 7.20D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96453750550 IErMin= 1 ErrMin= 7.20D-05 ErrMax= 7.20D-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= 0.214 Goal= None Shift= 0.000 RMSDP=5.83D-06 MaxDP=6.99D-04 DE= 1.08D-05 OVMax= 5.49D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -2856.96454200188 Delta-E= -0.000004496380 Rises=F Damp=F DIIS: error= 6.43D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96454200188 IErMin= 2 ErrMin= 6.43D-05 ErrMax= 6.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-06 BMatP= 7.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D+00 0.639D+00 Coeff: 0.361D+00 0.639D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.58D-06 MaxDP=4.72D-04 DE=-4.50D-06 OVMax= 7.72D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.57D-06 CP: 1.00D+00 9.91D-01 E= -2856.96454192763 Delta-E= 0.000000074255 Rises=F Damp=F DIIS: error= 7.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96454200188 IErMin= 2 ErrMin= 6.43D-05 ErrMax= 7.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-06 BMatP= 3.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01 0.500D+00 0.490D+00 Coeff: 0.106D-01 0.500D+00 0.490D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=2.89D-04 DE= 7.43D-08 OVMax= 4.83D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.50D-07 CP: 1.00D+00 1.00D+00 4.93D-01 E= -2856.96454473096 Delta-E= -0.000002803334 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96454473096 IErMin= 4 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 3.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-02 0.291D+00 0.306D+00 0.408D+00 Coeff: -0.475D-02 0.291D+00 0.306D+00 0.408D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.70D-07 MaxDP=3.90D-05 DE=-2.80D-06 OVMax= 7.28D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 1.00D+00 1.00D+00 5.12D-01 5.18D-01 E= -2856.96454482523 Delta-E= -0.000000094275 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96454482523 IErMin= 5 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-09 BMatP= 1.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-02 0.122D+00 0.131D+00 0.212D+00 0.538D+00 Coeff: -0.301D-02 0.122D+00 0.131D+00 0.212D+00 0.538D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.98D-08 MaxDP=7.17D-06 DE=-9.43D-08 OVMax= 1.25D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.90D-08 CP: 1.00D+00 1.01D+00 5.12D-01 5.18D-01 7.83D-01 E= -2856.96454482714 Delta-E= -0.000000001910 Rises=F Damp=F DIIS: error= 4.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96454482714 IErMin= 6 ErrMin= 4.85D-07 ErrMax= 4.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-10 BMatP= 3.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.962D-03 0.275D-01 0.302D-01 0.581D-01 0.265D+00 0.620D+00 Coeff: -0.962D-03 0.275D-01 0.302D-01 0.581D-01 0.265D+00 0.620D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=3.02D-06 DE=-1.91D-09 OVMax= 4.93D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.24D-08 CP: 1.00D+00 1.01D+00 5.13D-01 5.28D-01 8.52D-01 CP: 8.50D-01 E= -2856.96454482774 Delta-E= -0.000000000598 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96454482774 IErMin= 7 ErrMin= 3.35D-07 ErrMax= 3.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 3.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.873D-04-0.405D-02-0.396D-02-0.157D-03 0.788D-01 0.405D+00 Coeff-Com: 0.525D+00 Coeff: -0.873D-04-0.405D-02-0.396D-02-0.157D-03 0.788D-01 0.405D+00 Coeff: 0.525D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=1.85D-06 DE=-5.98D-10 OVMax= 3.27D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.78D-09 CP: 1.00D+00 1.01D+00 5.13D-01 5.30D-01 8.67D-01 CP: 9.15D-01 6.66D-01 E= -2856.96454482795 Delta-E= -0.000000000204 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96454482795 IErMin= 8 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-03-0.772D-02-0.818D-02-0.110D-01 0.231D-03 0.141D+00 Coeff-Com: 0.343D+00 0.543D+00 Coeff: 0.124D-03-0.772D-02-0.818D-02-0.110D-01 0.231D-03 0.141D+00 Coeff: 0.343D+00 0.543D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.17D-09 MaxDP=5.14D-07 DE=-2.04D-10 OVMax= 9.62D-07 SCF Done: E(RB3LYP) = -2856.96454483 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0086 KE= 2.832600287856D+03 PE=-2.225106706745D+04 EE= 8.782107393388D+03 Leave Link 502 at Sat Mar 29 17:51:03 2014, MaxMem= 1048576000 cpu: 1610.4 (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 Sat Mar 29 17:51:04 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 Sat Mar 29 17:51:04 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 17:51:59 2014, MaxMem= 1048576000 cpu: 438.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.78806216D+00-7.29494393D-01-1.02964579D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001028803 -0.000897540 0.000098500 2 6 -0.001602962 -0.001686583 -0.001053952 3 6 -0.000233476 -0.000437597 0.000623489 4 6 -0.000350738 0.000944497 0.000453350 5 6 -0.000210080 0.001001764 -0.000444110 6 1 0.000070252 0.000201122 -0.000349969 7 1 -0.000288674 -0.000532793 -0.000265032 8 1 -0.000122062 0.000271512 0.000350219 9 1 0.000036094 0.001430384 -0.000788336 10 8 -0.001891310 0.001082094 0.000040888 11 8 0.000594588 0.000339529 -0.000842308 12 8 0.000954176 0.000075497 -0.000556571 13 1 -0.000465646 0.000091061 -0.000474411 14 8 -0.000070698 0.000436061 -0.000892454 15 1 0.000278659 -0.000084781 0.000486953 16 6 0.003395557 0.003329981 0.000715950 17 8 0.000258977 0.000518884 0.001059012 18 8 -0.000952901 -0.003302438 -0.000462397 19 6 0.000059786 -0.001419751 -0.000178540 20 1 -0.001440850 -0.000898977 0.001248751 21 1 -0.000538408 -0.000555068 0.000503126 22 1 0.000304132 0.000233114 -0.000324898 23 6 0.002097267 -0.002177926 0.001041166 24 6 -0.000167240 0.000344764 0.001016557 25 6 -0.000586648 -0.000602689 -0.000125424 26 6 -0.000271424 -0.000278957 -0.000097880 27 6 0.000783935 0.002272276 0.002444207 28 1 0.000212034 0.000103074 -0.000069321 29 1 -0.000277770 0.000600055 -0.000016225 30 1 0.000179597 0.000176844 0.000354095 31 1 0.000381689 0.000520108 -0.000132314 32 1 0.000255687 0.000167157 -0.000687781 33 8 -0.000101186 -0.000996064 -0.000277782 34 8 -0.001333440 0.000397649 -0.000185623 35 8 0.000215383 0.000062585 0.000557823 36 1 0.000337013 -0.000184969 -0.000271047 37 8 0.000657302 0.000520652 -0.000690108 38 1 -0.000572276 -0.000229715 0.000095945 39 6 -0.001880294 0.003309701 -0.003929103 40 8 -0.000500187 -0.000818763 0.002077857 41 8 0.002216999 -0.002458094 0.000214996 42 6 0.000059706 -0.000095563 -0.000120927 43 1 0.000049159 -0.000330849 0.000193585 44 1 -0.000363001 0.000234798 -0.000069542 45 1 0.000233484 -0.000177912 -0.000333454 46 6 0.002154903 -0.000199097 0.000618146 47 6 -0.001889256 -0.001197353 -0.000175752 48 6 0.000063425 -0.000019655 -0.000492053 49 6 0.000265900 0.001682432 -0.000790088 50 6 0.001034738 -0.000681399 0.000729210 51 1 -0.001026049 -0.000177877 -0.000646079 52 1 0.000124972 -0.000284131 0.000222657 53 1 -0.001123325 0.000141797 -0.000673133 54 1 0.000110811 0.000035589 -0.000457251 55 1 -0.000049837 0.000197818 -0.000036185 56 8 0.001673739 0.000670482 -0.000422092 57 8 0.000503744 0.000858954 0.000495810 58 8 -0.001283039 0.000076710 0.000310523 59 1 -0.000023704 -0.000137230 0.000538588 60 8 0.002165285 -0.001485247 0.001781142 61 1 -0.000965968 0.000066466 -0.001041366 62 6 -0.000135366 0.000722621 0.002372736 63 8 -0.001050593 -0.000625430 0.000058141 64 8 0.000597899 -0.000727617 -0.001898824 65 6 -0.000433900 0.000928308 -0.000555568 66 1 0.000377688 0.000044347 -0.000158925 67 1 -0.000291497 -0.000174003 0.000317606 68 1 0.000407667 0.000174309 0.000333800 69 6 0.000197490 0.000412393 -0.000617192 70 6 -0.000017305 0.000575262 -0.001037270 71 6 -0.001000408 -0.000554496 0.000306484 72 6 0.000569119 -0.000078194 0.000496741 73 6 -0.000760884 -0.000078704 -0.000473846 74 1 0.000718604 0.000107495 0.000184517 75 1 -0.000047530 -0.000000515 -0.000333713 76 1 0.000093967 0.000280625 0.000643690 77 1 -0.000115007 0.000228143 0.000460440 78 1 -0.000281364 0.000099787 -0.000147170 79 8 0.000452568 -0.000761366 0.001112370 80 8 -0.000550298 -0.001387417 0.000848636 81 1 0.000228878 0.000791496 0.000361308 82 8 0.001960671 -0.000400657 -0.001625462 83 1 -0.001171001 0.000791228 0.001066064 84 8 -0.000073937 -0.000172071 -0.000785452 85 1 0.000079517 -0.000245870 -0.000141119 86 6 -0.000821187 0.000992743 -0.000325298 87 8 0.000241972 -0.000605816 0.000279866 88 8 0.000365387 -0.000853566 -0.000067412 89 1 0.000341108 0.000470573 -0.000574184 ------------------------------------------------------------------- Cartesian Forces: Max 0.003929103 RMS 0.000917679 Leave Link 716 at Sat Mar 29 17:51:59 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 0.008206391 RMS 0.000969394 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 = .96939D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -2.68D-03 DEPred=-3.75D-03 R= 7.14D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-01 DXNew= 1.4270D+00 2.2693D+00 Trust test= 7.14D-01 RLast= 7.56D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Eigenvalues --- 0.00281 0.00325 0.00361 0.00473 0.00487 Eigenvalues --- 0.00515 0.00530 0.00578 0.00635 0.00681 Eigenvalues --- 0.00921 0.00960 0.01058 0.01077 0.01116 Eigenvalues --- 0.01165 0.01269 0.01276 0.01299 0.01320 Eigenvalues --- 0.01340 0.01369 0.01385 0.01400 0.01417 Eigenvalues --- 0.01458 0.01496 0.01513 0.01528 0.01563 Eigenvalues --- 0.01577 0.01600 0.01607 0.01615 0.01657 Eigenvalues --- 0.01718 0.01847 0.01922 0.02140 0.02154 Eigenvalues --- 0.02239 0.02264 0.02418 0.02795 0.03050 Eigenvalues --- 0.03094 0.03217 0.03462 0.03522 0.03805 Eigenvalues --- 0.04309 0.04327 0.04407 0.04478 0.04504 Eigenvalues --- 0.04582 0.04601 0.04798 0.04827 0.04866 Eigenvalues --- 0.04874 0.04977 0.05004 0.05016 0.05055 Eigenvalues --- 0.05189 0.05208 0.05298 0.05467 0.05580 Eigenvalues --- 0.05646 0.05778 0.05911 0.05945 0.06159 Eigenvalues --- 0.06318 0.06448 0.06547 0.06605 0.06671 Eigenvalues --- 0.06703 0.06821 0.07003 0.07020 0.07084 Eigenvalues --- 0.07104 0.07149 0.07173 0.07356 0.07425 Eigenvalues --- 0.07602 0.08177 0.08428 0.08690 0.09190 Eigenvalues --- 0.09277 0.09379 0.09682 0.10034 0.10230 Eigenvalues --- 0.10298 0.10613 0.10689 0.10696 0.10703 Eigenvalues --- 0.10725 0.11157 0.11391 0.11676 0.12516 Eigenvalues --- 0.12963 0.14373 0.14853 0.15009 0.15789 Eigenvalues --- 0.15905 0.15983 0.15995 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 --- 0.16001 0.16003 0.16016 0.16171 0.16381 Eigenvalues --- 0.16648 0.16747 0.17012 0.17317 0.17699 Eigenvalues --- 0.17798 0.18409 0.19076 0.19239 0.19412 Eigenvalues --- 0.19480 0.19792 0.20008 0.20293 0.20442 Eigenvalues --- 0.20549 0.21185 0.21435 0.23344 0.23620 Eigenvalues --- 0.24631 0.24972 0.24984 0.24994 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25214 0.25452 0.26011 0.26132 0.26228 Eigenvalues --- 0.26623 0.26725 0.27279 0.27436 0.27454 Eigenvalues --- 0.27495 0.27566 0.27937 0.28039 0.28351 Eigenvalues --- 0.28431 0.29187 0.29978 0.30376 0.30551 Eigenvalues --- 0.30611 0.30619 0.30687 0.30746 0.30751 Eigenvalues --- 0.30810 0.30862 0.30881 0.30919 0.31005 Eigenvalues --- 0.31080 0.31131 0.31146 0.31150 0.31268 Eigenvalues --- 0.31560 0.31613 0.31664 0.31711 0.31775 Eigenvalues --- 0.31813 0.31885 0.31916 0.31933 0.31941 Eigenvalues --- 0.31949 0.32253 0.33161 0.33697 0.36622 Eigenvalues --- 0.37681 0.38217 0.38328 0.39728 0.39807 Eigenvalues --- 0.40639 0.40774 0.40800 0.41094 0.41298 Eigenvalues --- 0.41606 0.41623 0.42060 0.42188 0.42269 Eigenvalues --- 0.42629 0.42817 0.43226 0.43538 0.43798 Eigenvalues --- 0.44275 0.44545 0.44661 0.44840 0.46122 Eigenvalues --- 0.46608 0.50427 0.51976 0.52686 0.53175 Eigenvalues --- 0.53255 0.53262 0.53343 0.53400 0.53774 Eigenvalues --- 0.53901 0.53918 0.53993 0.54139 0.54342 Eigenvalues --- 0.54459 0.58754 0.88339 0.89988 0.90432 Eigenvalues --- 0.91420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.06045996D-03. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 2.68D-03 SmlDif= 1.00D-05 RMS Error= 0.3452272227D-02 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.93355 0.06645 Iteration 1 RMS(Cart)= 0.17898372 RMS(Int)= 0.01193014 Iteration 2 RMS(Cart)= 0.02772208 RMS(Int)= 0.00075611 Iteration 3 RMS(Cart)= 0.00099172 RMS(Int)= 0.00014765 Iteration 4 RMS(Cart)= 0.00000191 RMS(Int)= 0.00014764 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014764 ITry= 1 IFail=0 DXMaxC= 1.35D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53635 0.00097 -0.00011 0.00269 0.00250 2.53885 R2 2.59050 0.00076 0.00026 -0.00421 -0.00391 2.58659 R3 2.85219 0.00247 0.00037 0.00073 0.00110 2.85329 R4 2.88791 0.00056 0.00003 0.00532 0.00544 2.89335 R5 2.06863 -0.00112 0.00016 -0.00249 -0.00233 2.06629 R6 2.74914 0.00253 -0.00014 0.01122 0.01120 2.76035 R7 2.61357 0.00364 0.00068 -0.00401 -0.00333 2.61024 R8 2.90635 -0.00004 0.00022 -0.00111 -0.00093 2.90542 R9 2.06329 0.00036 0.00041 -0.00243 -0.00202 2.06127 R10 2.67512 -0.00026 0.00002 -0.00199 -0.00197 2.67315 R11 2.84824 0.00068 -0.00022 0.00402 0.00367 2.85190 R12 2.07839 -0.00008 0.00027 -0.00172 -0.00145 2.07693 R13 2.70840 0.00002 0.00004 -0.00218 -0.00214 2.70626 R14 2.05121 0.00011 0.00017 -0.00147 -0.00129 2.04992 R15 2.71457 0.00287 0.00034 0.00133 0.00167 2.71624 R16 1.83674 -0.00033 -0.00001 -0.00074 -0.00075 1.83599 R17 1.83351 -0.00020 -0.00004 -0.00016 -0.00020 1.83331 R18 2.54586 0.00204 0.00018 0.00150 0.00168 2.54753 R19 2.28530 -0.00106 0.00011 -0.00048 -0.00037 2.28492 R20 2.72041 -0.00010 -0.00018 0.00255 0.00237 2.72278 R21 2.06084 -0.00197 0.00003 -0.00402 -0.00398 2.05685 R22 2.05939 0.00060 0.00033 -0.00088 -0.00055 2.05884 R23 2.06834 0.00004 0.00019 -0.00102 -0.00083 2.06751 R24 2.88587 0.00378 0.00100 -0.00668 -0.00568 2.88019 R25 2.08459 0.00006 0.00020 0.00000 0.00020 2.08479 R26 2.69440 -0.00009 0.00014 -0.00344 -0.00324 2.69117 R27 2.87840 0.00110 0.00005 0.00150 0.00155 2.87995 R28 2.91236 -0.00002 -0.00013 0.00290 0.00278 2.91514 R29 2.06214 0.00073 0.00042 0.00040 0.00082 2.06296 R30 2.66074 0.00036 0.00024 -0.00491 -0.00464 2.65610 R31 2.69363 0.00018 0.00014 -0.00250 -0.00237 2.69126 R32 2.92147 -0.00034 -0.00021 0.00377 0.00350 2.92497 R33 2.06601 0.00048 0.00038 -0.00131 -0.00093 2.06508 R34 2.67536 0.00036 -0.00010 0.00162 0.00152 2.67688 R35 2.91523 0.00003 0.00007 -0.00013 -0.00008 2.91515 R36 2.07241 0.00028 0.00029 -0.00079 -0.00050 2.07191 R37 2.66149 -0.00018 0.00003 -0.00182 -0.00179 2.65970 R38 2.06460 -0.00054 0.00027 -0.00325 -0.00298 2.06162 R39 2.70504 0.00138 -0.00027 0.00838 0.00811 2.71315 R40 1.83582 0.00017 -0.00005 0.00102 0.00097 1.83679 R41 1.83920 0.00030 -0.00009 0.00201 0.00193 1.84113 R42 2.52536 -0.00124 0.00011 -0.00267 -0.00256 2.52280 R43 2.29976 -0.00074 0.00007 -0.00019 -0.00012 2.29964 R44 2.72280 0.00044 -0.00007 0.00221 0.00214 2.72495 R45 2.06418 0.00037 0.00024 -0.00070 -0.00046 2.06373 R46 2.06377 0.00041 0.00025 -0.00072 -0.00047 2.06329 R47 2.05790 0.00044 0.00030 -0.00098 -0.00067 2.05722 R48 2.90181 0.00078 -0.00032 0.00546 0.00512 2.90693 R49 2.07254 -0.00025 0.00043 -0.00541 -0.00498 2.06755 R50 2.71208 -0.00037 -0.00008 0.00034 0.00041 2.71250 R51 2.87397 0.00030 0.00012 -0.00267 -0.00255 2.87142 R52 2.93584 0.00012 0.00013 -0.00039 -0.00028 2.93556 R53 2.06559 -0.00007 0.00034 -0.00255 -0.00221 2.06338 R54 2.69135 -0.00016 -0.00015 0.00355 0.00347 2.69483 R55 2.65712 0.00085 0.00047 -0.00688 -0.00640 2.65071 R56 2.90937 -0.00046 0.00022 -0.00583 -0.00562 2.90374 R57 2.07303 0.00036 0.00027 -0.00017 0.00010 2.07313 R58 2.67718 -0.00131 -0.00005 -0.00253 -0.00258 2.67460 R59 2.97482 -0.00012 0.00043 -0.00920 -0.00890 2.96592 R60 2.06373 0.00075 0.00036 0.00021 0.00057 2.06430 R61 2.68735 0.00009 -0.00014 0.00140 0.00126 2.68860 R62 2.06175 0.00042 0.00037 -0.00194 -0.00157 2.06018 R63 2.70401 -0.00002 0.00022 -0.00304 -0.00282 2.70119 R64 1.83989 0.00012 -0.00010 0.00214 0.00204 1.84193 R65 1.83539 -0.00035 -0.00002 -0.00054 -0.00056 1.83484 R66 2.53529 -0.00012 0.00048 -0.00872 -0.00824 2.52706 R67 2.28861 0.00114 0.00006 0.00278 0.00283 2.29144 R68 2.73197 0.00094 -0.00016 0.00511 0.00495 2.73692 R69 2.06385 0.00032 0.00024 -0.00094 -0.00070 2.06315 R70 2.06360 0.00023 0.00021 -0.00047 -0.00025 2.06334 R71 2.05784 0.00050 0.00031 -0.00087 -0.00057 2.05727 R72 2.91037 0.00114 -0.00002 0.00303 0.00294 2.91331 R73 2.07008 0.00045 0.00036 -0.00136 -0.00100 2.06909 R74 2.70670 -0.00061 -0.00009 -0.00186 -0.00201 2.70469 R75 2.92073 0.00041 -0.00023 0.00571 0.00548 2.92621 R76 2.93238 -0.00038 0.00015 -0.00564 -0.00543 2.92695 R77 2.06917 0.00023 0.00026 -0.00058 -0.00032 2.06886 R78 2.73629 0.00049 -0.00023 0.00486 0.00465 2.74094 R79 2.61298 -0.00111 0.00035 -0.00886 -0.00851 2.60447 R80 2.91141 -0.00021 0.00004 0.00023 0.00031 2.91173 R81 2.07413 0.00020 0.00020 0.00006 0.00026 2.07439 R82 2.69521 0.00055 -0.00016 0.00397 0.00380 2.69901 R83 2.90605 -0.00040 0.00004 0.00040 0.00045 2.90650 R84 2.07044 0.00051 0.00033 -0.00031 0.00002 2.07046 R85 2.66460 -0.00059 0.00000 -0.00261 -0.00262 2.66198 R86 2.06946 0.00029 0.00026 -0.00015 0.00011 2.06957 R87 1.84338 0.00074 -0.00004 0.00184 0.00180 1.84518 R88 1.83361 -0.00020 -0.00002 -0.00045 -0.00046 1.83315 R89 1.84681 0.00002 -0.00012 0.00205 0.00192 1.84874 R90 2.52856 0.00060 0.00032 -0.00337 -0.00305 2.52552 R91 2.28702 0.00031 0.00014 0.00015 0.00030 2.28732 R92 1.85787 0.00051 0.00005 0.00020 0.00025 1.85813 A1 2.16728 -0.00154 -0.00032 -0.00046 -0.00120 2.16608 A2 2.12610 -0.00184 0.00016 -0.01248 -0.01224 2.11385 A3 1.98846 0.00335 0.00016 0.01171 0.01193 2.00038 A4 1.94280 0.00018 -0.00073 0.01111 0.01037 1.95317 A5 1.89226 -0.00025 0.00077 -0.00440 -0.00370 1.88856 A6 1.90638 -0.00210 -0.00096 0.00038 -0.00056 1.90582 A7 1.85719 -0.00011 0.00105 -0.01471 -0.01362 1.84357 A8 1.97297 0.00080 0.00012 0.00237 0.00246 1.97543 A9 1.88938 0.00157 -0.00016 0.00444 0.00431 1.89369 A10 1.87714 0.00022 0.00124 -0.00733 -0.00624 1.87090 A11 1.90823 -0.00006 -0.00065 0.00557 0.00499 1.91322 A12 1.94902 0.00022 0.00011 0.00251 0.00264 1.95167 A13 1.90741 0.00027 -0.00073 0.01139 0.01071 1.91812 A14 1.95237 -0.00025 -0.00025 0.00537 0.00519 1.95756 A15 1.86934 -0.00039 0.00022 -0.01689 -0.01670 1.85264 A16 1.91236 0.00019 0.00102 -0.00738 -0.00675 1.90561 A17 1.87304 0.00034 -0.00063 0.01796 0.01745 1.89050 A18 1.85875 -0.00033 0.00020 -0.00938 -0.00907 1.84969 A19 1.91289 -0.00004 -0.00037 0.00311 0.00287 1.91576 A20 1.97239 0.00009 -0.00017 0.00324 0.00308 1.97547 A21 1.93110 -0.00023 -0.00004 -0.00706 -0.00712 1.92398 A22 2.12667 0.00108 0.00037 -0.00064 -0.00080 2.12588 A23 2.06369 -0.00081 0.00026 -0.00880 -0.00830 2.05539 A24 2.09184 -0.00027 -0.00062 0.00984 0.00947 2.10131 A25 1.98765 0.00075 0.00046 0.00051 0.00086 1.98850 A26 2.07445 0.00796 0.00165 0.00209 0.00374 2.07819 A27 1.87888 0.00009 -0.00012 0.00302 0.00290 1.88178 A28 1.88673 -0.00029 -0.00013 0.00014 0.00001 1.88674 A29 2.06155 0.00821 0.00107 0.01733 0.01693 2.07848 A30 2.11490 -0.00250 -0.00018 -0.00529 -0.00694 2.10797 A31 2.10634 -0.00561 -0.00097 -0.00948 -0.01191 2.09443 A32 2.11705 0.00683 0.00037 0.02137 0.02174 2.13879 A33 1.95170 -0.00039 -0.00004 -0.00233 -0.00237 1.94933 A34 1.83502 -0.00073 -0.00003 -0.00549 -0.00552 1.82951 A35 1.93522 0.00059 -0.00006 0.00468 0.00463 1.93985 A36 1.92018 0.00023 -0.00007 0.00263 0.00255 1.92273 A37 1.91026 0.00020 0.00015 -0.00022 -0.00007 1.91020 A38 1.91010 0.00008 0.00004 0.00066 0.00071 1.91080 A39 1.87194 -0.00026 -0.00013 0.00649 0.00638 1.87831 A40 1.94548 -0.00056 -0.00004 -0.00319 -0.00332 1.94216 A41 1.97475 0.00260 0.00150 -0.01428 -0.01271 1.96204 A42 1.90851 0.00028 -0.00006 -0.00118 -0.00124 1.90727 A43 1.83349 -0.00059 -0.00015 0.00121 0.00106 1.83455 A44 1.92465 -0.00148 -0.00114 0.01134 0.01023 1.93487 A45 1.93563 0.00010 0.00010 -0.00047 -0.00035 1.93528 A46 1.97225 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0.90194 D136 0.17777 -0.00016 0.01046 -0.26637 -0.25570 -0.07794 D137 -2.97248 -0.00046 0.00926 -0.28936 -0.27974 3.03097 D138 1.56567 -0.00004 0.00064 -0.00857 -0.00789 1.55778 D139 -0.48557 -0.00021 0.00060 -0.00790 -0.00733 -0.49291 D140 -2.61834 -0.00032 0.00068 -0.00781 -0.00715 -2.62550 D141 -0.47192 -0.00023 0.00070 -0.00898 -0.00828 -0.48020 D142 -2.52316 -0.00040 0.00066 -0.00831 -0.00772 -2.53089 D143 1.62725 -0.00051 0.00074 -0.00822 -0.00754 1.61971 D144 -2.59980 0.00063 0.00044 0.00325 0.00376 -2.59605 D145 1.63214 0.00046 0.00040 0.00392 0.00432 1.63645 D146 -0.50063 0.00034 0.00049 0.00401 0.00449 -0.49614 D147 -0.65989 -0.00002 0.00072 -0.00758 -0.00670 -0.66659 D148 -2.76004 -0.00012 0.00074 -0.01079 -0.00992 -2.76997 D149 1.44674 0.00105 0.00106 -0.01058 -0.00949 1.43725 D150 -2.39029 -0.00069 -0.00080 -0.04300 -0.04392 -2.43421 D151 -0.26872 0.00011 -0.00081 -0.03511 -0.03589 -0.30461 D152 1.74609 -0.00097 -0.00099 -0.04380 -0.04470 1.70138 D153 0.95174 0.00010 -0.00289 0.03927 0.03618 0.98792 D154 3.04870 -0.00016 -0.00298 0.04194 0.03875 3.08745 D155 -1.21572 -0.00067 -0.00404 0.05636 0.05211 -1.16361 D156 3.00208 0.00023 -0.00271 0.03495 0.03216 3.03424 D157 -1.18414 -0.00003 -0.00280 0.03762 0.03473 -1.14941 D158 0.83462 -0.00054 -0.00386 0.05204 0.04809 0.88271 D159 -1.19477 -0.00004 -0.00321 0.04034 0.03710 -1.15767 D160 0.90220 -0.00030 -0.00330 0.04301 0.03967 0.94187 D161 2.92096 -0.00081 -0.00436 0.05743 0.05303 2.97399 D162 1.14172 0.00021 0.00162 -0.02505 -0.02335 1.11837 D163 -3.01332 0.00005 0.00241 -0.03678 -0.03443 -3.04775 D164 -0.96038 -0.00005 0.00173 -0.02607 -0.02438 -0.98476 D165 -2.34930 -0.00011 0.00289 -0.04736 -0.04451 -2.39381 D166 -0.31478 0.00000 0.00374 -0.05907 -0.05552 -0.37029 D167 1.81699 -0.00002 0.00313 -0.05283 -0.04977 1.76722 D168 1.86112 -0.00037 0.00315 -0.06052 -0.05735 1.80377 D169 -2.38755 -0.00026 0.00400 -0.07223 -0.06835 -2.45590 D170 -0.25578 -0.00028 0.00339 -0.06598 -0.06261 -0.31839 D171 -0.19921 -0.00079 0.00373 -0.07198 -0.06827 -0.26748 D172 1.83531 -0.00067 0.00457 -0.08369 -0.07928 1.75603 D173 -2.31610 -0.00069 0.00397 -0.07744 -0.07353 -2.38964 D174 1.64699 0.00085 -0.00768 0.19349 0.18567 1.83266 D175 -0.52188 0.00084 -0.00900 0.21849 0.20969 -0.31220 D176 -2.61186 0.00067 -0.00867 0.21311 0.20438 -2.40747 D177 2.67884 0.00116 -0.00052 0.07316 0.07275 2.75158 D178 -1.49334 0.00083 -0.00089 0.07748 0.07649 -1.41685 D179 0.61619 0.00010 -0.00104 0.07247 0.07143 0.68762 D180 -3.05264 -0.00015 -0.00258 0.03088 0.02809 -3.02455 D181 0.09784 0.00017 -0.00138 0.05473 0.05356 0.15141 D182 -1.10758 0.00001 -0.00044 0.02239 0.02195 -1.08563 D183 0.99786 0.00036 -0.00044 0.02628 0.02583 1.02369 D184 3.08352 0.00027 -0.00038 0.02398 0.02361 3.10714 D185 -2.62292 -0.00089 -0.00213 0.04051 0.03834 -2.58458 D186 1.53486 0.00001 -0.00165 0.03697 0.03529 1.57015 D187 -0.55805 0.00006 -0.00171 0.03967 0.03794 -0.52011 D188 1.62522 -0.00061 -0.00212 0.05025 0.04814 1.67336 D189 -0.50018 0.00029 -0.00163 0.04671 0.04510 -0.45509 D190 -2.59309 0.00034 -0.00169 0.04940 0.04774 -2.54535 D191 -0.55967 -0.00051 -0.00158 0.03658 0.03498 -0.52469 D192 -2.68508 0.00039 -0.00110 0.03304 0.03194 -2.65314 D193 1.50520 0.00044 -0.00116 0.03573 0.03459 1.53978 D194 -0.58942 -0.00046 0.00185 -0.05045 -0.04861 -0.63803 D195 -2.65221 -0.00031 0.00163 -0.04369 -0.04203 -2.69425 D196 1.62043 0.00026 0.00141 -0.03383 -0.03243 1.58800 D197 2.42642 0.00000 -0.00133 0.01979 0.01841 2.44483 D198 -0.72084 -0.00054 -0.00208 -0.01131 -0.01347 -0.73431 D199 -1.78319 0.00046 -0.00089 0.01885 0.01796 -1.76522 D200 1.35274 -0.00009 -0.00164 -0.01224 -0.01391 1.33882 D201 0.20824 -0.00017 -0.00107 0.00926 0.00829 0.21653 D202 -2.93902 -0.00072 -0.00182 -0.02183 -0.02358 -2.96260 D203 1.57768 0.00013 0.00152 -0.00307 -0.00156 1.57613 D204 -0.51566 0.00011 0.00161 -0.00479 -0.00319 -0.51886 D205 -2.62216 0.00021 0.00152 -0.00025 0.00126 -2.62090 D206 -0.53235 0.00001 0.00084 0.00280 0.00367 -0.52868 D207 -2.62570 0.00000 0.00093 0.00107 0.00203 -2.62366 D208 1.55099 0.00009 0.00084 0.00562 0.00649 1.55748 D209 -2.61224 0.00036 0.00112 0.00973 0.01084 -2.60140 D210 1.57760 0.00034 0.00121 0.00800 0.00921 1.58680 D211 -0.52890 0.00044 0.00112 0.01255 0.01366 -0.51524 D212 1.14825 0.00046 -0.00157 0.02711 0.02540 1.17365 D213 -0.98035 0.00025 -0.00218 0.03347 0.03124 -0.94911 D214 -3.00466 0.00000 -0.00170 0.02147 0.01972 -2.98494 D215 0.89864 -0.00041 0.00524 -0.11353 -0.10831 0.79034 D216 3.02877 -0.00024 0.00515 -0.10820 -0.10306 2.92571 D217 -1.20855 -0.00017 0.00508 -0.10379 -0.09868 -1.30723 D218 -0.50125 -0.00055 -0.00056 -0.00668 -0.00722 -0.50847 D219 1.53175 -0.00001 0.00050 -0.00883 -0.00834 1.52340 D220 -2.72442 0.00019 0.00075 -0.00934 -0.00859 -2.73301 D221 1.58430 -0.00037 -0.00068 -0.00188 -0.00255 1.58175 D222 -2.66588 0.00017 0.00037 -0.00403 -0.00368 -2.66956 D223 -0.63887 0.00037 0.00063 -0.00454 -0.00392 -0.64278 D224 -2.61537 -0.00026 -0.00050 -0.00645 -0.00693 -2.62230 D225 -0.58237 0.00028 0.00055 -0.00860 -0.00805 -0.59043 D226 1.44464 0.00048 0.00081 -0.00911 -0.00830 1.43635 D227 1.41405 0.00105 -0.00481 0.16169 0.15692 1.57097 D228 -2.73678 0.00094 -0.00468 0.16191 0.15720 -2.57958 D229 -0.66937 0.00103 -0.00468 0.16036 0.15567 -0.51370 D230 -1.05088 -0.00021 0.00104 -0.02225 -0.02125 -1.07212 D231 1.03993 0.00032 0.00085 -0.01708 -0.01632 1.02361 D232 3.12669 0.00045 0.00109 -0.01777 -0.01675 3.10993 D233 -3.07297 -0.00058 0.00012 -0.02364 -0.02350 -3.09647 D234 -0.98216 -0.00005 -0.00007 -0.01847 -0.01857 -1.00074 D235 1.10459 0.00008 0.00017 -0.01916 -0.01900 1.08559 D236 1.17917 -0.00076 0.00020 -0.02964 -0.02942 1.14975 D237 -3.01320 -0.00023 0.00001 -0.02447 -0.02450 -3.03770 D238 -0.92645 -0.00010 0.00026 -0.02516 -0.02493 -0.95138 D239 1.02873 -0.00014 -0.00240 0.03768 0.03526 1.06399 D240 -1.17812 0.00037 -0.00129 0.03535 0.03409 -1.14403 D241 3.05962 0.00004 -0.00175 0.03502 0.03325 3.09287 D242 0.00075 -0.00059 -0.00059 -0.02384 -0.02439 -0.02364 D243 -3.13521 -0.00005 0.00015 0.00706 0.00715 -3.12806 Item Value Threshold Converged? Maximum Force 0.008206 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 1.346294 0.001800 NO RMS Displacement 0.192422 0.001200 NO Predicted change in Energy=-3.058918D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 17:51:59 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 -7.242655 -0.011211 0.807321 2 6 0 -5.401386 0.436781 -0.620405 3 6 0 -6.305225 1.415383 -1.375166 4 6 0 -7.677184 0.739153 -1.531010 5 6 0 -8.114507 0.190948 -0.194676 6 1 0 -5.879968 1.623237 -2.357889 7 1 0 -8.397179 1.494211 -1.876611 8 1 0 -9.161318 -0.020128 -0.003989 9 1 0 -5.439268 -0.567961 -1.050129 10 8 0 -5.911775 0.301774 0.741564 11 8 0 -4.122204 0.954417 -0.559802 12 8 0 -6.397173 2.662771 -0.714427 13 1 0 -6.695469 2.496163 0.195077 14 8 0 -7.505985 -0.274830 -2.527708 15 1 0 -8.298441 -0.834472 -2.527599 16 6 0 -7.704579 -0.514289 2.153920 17 8 0 -7.079994 -1.572957 2.707525 18 8 0 -8.668301 -0.028065 2.698732 19 6 0 -6.193427 -2.427898 1.959811 20 1 0 -5.222397 -1.961801 1.803117 21 1 0 -6.086191 -3.322337 2.572565 22 1 0 -6.628087 -2.698043 0.992803 23 6 0 -2.273559 -0.669966 -0.466509 24 6 0 -0.742228 0.988421 -1.151835 25 6 0 -1.446514 2.085946 -0.327753 26 6 0 -2.292078 1.485553 0.821298 27 6 0 -3.151601 0.320092 0.289667 28 1 0 -1.523302 -1.059907 0.242128 29 1 0 -2.118522 2.615111 -1.007893 30 1 0 -1.617682 1.091964 1.590966 31 1 0 -3.644419 -0.183584 1.122519 32 1 0 -0.321560 1.401328 -2.070691 33 8 0 -1.607922 -0.041863 -1.557602 34 8 0 0.310207 0.506180 -0.322350 35 8 0 -0.510761 3.044454 0.132920 36 1 0 0.155741 2.556359 0.645069 37 8 0 -3.096197 2.450293 1.456585 38 1 0 -3.829968 2.632487 0.842085 39 6 0 -3.050026 -1.894172 -0.936631 40 8 0 -2.520567 -2.454932 -2.026344 41 8 0 -4.000168 -2.341880 -0.322076 42 6 0 -3.178823 -3.651722 -2.488618 43 1 0 -3.141888 -4.426227 -1.719586 44 1 0 -4.220646 -3.438585 -2.736223 45 1 0 -2.626756 -3.959618 -3.374930 46 6 0 2.648869 0.476758 -0.756477 47 6 0 3.608898 -1.007516 0.810051 48 6 0 2.859221 -2.104755 0.005562 49 6 0 1.400402 -1.678240 -0.220394 50 6 0 1.328710 -0.289326 -0.947782 51 1 0 3.410478 0.078919 -1.433776 52 1 0 2.857260 -3.019762 0.610777 53 1 0 0.912419 -2.438925 -0.834011 54 1 0 1.114083 -0.412727 -2.009497 55 1 0 3.518012 -1.180182 1.884367 56 8 0 3.056334 0.291396 0.607327 57 8 0 4.954459 -1.011770 0.413811 58 8 0 3.447449 -2.343729 -1.259373 59 1 0 4.340548 -2.694742 -1.088443 60 8 0 0.725409 -1.648320 1.031685 61 1 0 0.625380 -0.713284 1.273455 62 6 0 2.417347 1.938785 -1.099595 63 8 0 2.537971 2.778539 -0.065898 64 8 0 2.180535 2.272209 -2.241128 65 6 0 2.169093 4.148284 -0.358038 66 1 0 2.822089 4.563696 -1.128098 67 1 0 1.131782 4.173683 -0.697933 68 1 0 2.288447 4.682586 0.582951 69 6 0 7.266351 -1.423415 0.947969 70 6 0 7.447906 0.601614 -0.356470 71 6 0 6.594986 1.457646 0.612424 72 6 0 6.099713 0.638356 1.819732 73 6 0 5.927779 -0.843934 1.447098 74 1 0 7.807156 -1.824023 1.811611 75 1 0 5.725208 1.839721 0.062425 76 1 0 6.888545 0.692902 2.578149 77 1 0 5.606937 -1.403967 2.331872 78 1 0 6.819397 0.136183 -1.122575 79 8 0 8.136932 -0.434453 0.388909 80 8 0 8.411616 1.351062 -0.996080 81 1 0 8.812505 1.898137 -0.293650 82 8 0 7.368658 2.545357 1.120591 83 1 0 7.255374 3.298897 0.520288 84 8 0 4.945240 1.190228 2.408755 85 1 0 4.230608 1.197831 1.740674 86 6 0 7.085240 -2.593896 -0.049516 87 8 0 7.956049 -2.564500 -1.062885 88 8 0 6.266673 -3.474789 0.088442 89 1 0 8.504915 -1.759928 -0.927796 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1321998 0.0232897 0.0220009 Leave Link 202 at Sat Mar 29 17:51:59 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 7812.7086509375 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 Sat Mar 29 17:51:59 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= 685 692 701 705 719 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 17:52:02 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 Sat Mar 29 17:52:02 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= 0.042218 -0.002312 0.001561 Rot= 1.000000 -0.000720 -0.000333 0.000150 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= -2856.86476009139 Leave Link 401 at Sat Mar 29 17:52:08 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= 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= -2856.75787451384 DIIS: error= 8.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.75787451384 IErMin= 1 ErrMin= 8.01D-03 ErrMax= 8.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-01 BMatP= 1.09D-01 IDIUse=3 WtCom= 9.20D-01 WtEn= 8.01D-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=6.84D-04 MaxDP=6.47D-02 OVMax= 7.02D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 6.84D-04 CP: 9.98D-01 E= -2856.95895862930 Delta-E= -0.201084115464 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.95895862930 IErMin= 2 ErrMin= 2.11D-03 ErrMax= 2.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-03 BMatP= 1.09D-01 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.11D-02 Coeff-Com: -0.259D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.253D-01 0.103D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=1.92D-02 DE=-2.01D-01 OVMax= 2.33D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.54D-04 CP: 9.97D-01 1.06D+00 E= -2856.95631738435 Delta-E= 0.002641244953 Rises=F Damp=F DIIS: error= 3.45D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.95895862930 IErMin= 2 ErrMin= 2.11D-03 ErrMax= 3.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-03 BMatP= 3.78D-03 IDIUse=3 WtCom= 1.45D-01 WtEn= 8.55D-01 Coeff-Com: -0.493D-01 0.654D+00 0.395D+00 Coeff-En: 0.000D+00 0.631D+00 0.369D+00 Coeff: -0.716D-02 0.634D+00 0.373D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=1.58D-02 DE= 2.64D-03 OVMax= 1.82D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.99D-05 CP: 9.97D-01 1.08D+00 4.06D-01 E= -2856.96303137349 Delta-E= -0.006713989143 Rises=F Damp=F DIIS: error= 4.81D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96303137349 IErMin= 4 ErrMin= 4.81D-04 ErrMax= 4.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-04 BMatP= 3.78D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.81D-03 Coeff-Com: -0.201D-01 0.210D+00 0.188D+00 0.621D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.200D-01 0.209D+00 0.187D+00 0.623D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=3.05D-03 DE=-6.71D-03 OVMax= 4.32D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.74D-05 CP: 9.97D-01 1.08D+00 4.71D-01 7.41D-01 E= -2856.96316525972 Delta-E= -0.000133886226 Rises=F Damp=F DIIS: error= 3.21D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96316525972 IErMin= 5 ErrMin= 3.21D-04 ErrMax= 3.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-05 BMatP= 2.32D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.21D-03 Coeff-Com: -0.653D-02 0.523D-01 0.742D-01 0.425D+00 0.455D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.249D+00 0.751D+00 Coeff: -0.651D-02 0.521D-01 0.740D-01 0.425D+00 0.456D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=9.30D-06 MaxDP=1.83D-03 DE=-1.34D-04 OVMax= 2.05D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 4.80D-06 CP: 9.97D-01 1.08D+00 4.69D-01 8.44D-01 6.10D-01 E= -2856.96322976703 Delta-E= -0.000064507309 Rises=F Damp=F DIIS: error= 4.37D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96322976703 IErMin= 6 ErrMin= 4.37D-05 ErrMax= 4.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-06 BMatP= 8.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-03-0.236D-02 0.111D-01 0.117D+00 0.191D+00 0.684D+00 Coeff: -0.565D-03-0.236D-02 0.111D-01 0.117D+00 0.191D+00 0.684D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=2.91D-04 DE=-6.45D-05 OVMax= 3.11D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2856.96290453089 Delta-E= 0.000325236138 Rises=F Damp=F DIIS: error= 8.06D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96290453089 IErMin= 1 ErrMin= 8.06D-05 ErrMax= 8.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-06 BMatP= 7.98D-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=2.40D-06 MaxDP=2.91D-04 DE= 3.25D-04 OVMax= 7.41D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.40D-05 CP: 1.00D+00 E= -2856.96290934628 Delta-E= -0.000004815392 Rises=F Damp=F DIIS: error= 4.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96290934628 IErMin= 2 ErrMin= 4.98D-05 ErrMax= 4.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-06 BMatP= 7.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D+00 0.680D+00 Coeff: 0.320D+00 0.680D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=4.08D-04 DE=-4.82D-06 OVMax= 1.03D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.72D-06 CP: 1.00D+00 9.93D-01 E= -2856.96290871791 Delta-E= 0.000000628375 Rises=F Damp=F DIIS: error= 5.52D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96290934628 IErMin= 2 ErrMin= 4.98D-05 ErrMax= 5.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-06 BMatP= 3.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-02 0.530D+00 0.467D+00 Coeff: 0.367D-02 0.530D+00 0.467D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=2.69D-04 DE= 6.28D-07 OVMax= 5.37D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.67D-07 CP: 1.00D+00 1.01D+00 4.81D-01 E= -2856.96291174602 Delta-E= -0.000003028117 Rises=F Damp=F DIIS: error= 5.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96291174602 IErMin= 4 ErrMin= 5.50D-06 ErrMax= 5.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-08 BMatP= 3.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-02 0.304D+00 0.283D+00 0.418D+00 Coeff: -0.535D-02 0.304D+00 0.283D+00 0.418D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=3.89D-05 DE=-3.03D-06 OVMax= 4.68D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.01D+00 4.84D-01 4.89D-01 E= -2856.96291180869 Delta-E= -0.000000062668 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96291180869 IErMin= 5 ErrMin= 1.42D-06 ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-09 BMatP= 7.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-02 0.161D+00 0.151D+00 0.246D+00 0.445D+00 Coeff: -0.325D-02 0.161D+00 0.151D+00 0.246D+00 0.445D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.79D-08 MaxDP=8.63D-06 DE=-6.27D-08 OVMax= 1.99D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.54D-08 CP: 1.00D+00 1.01D+00 4.87D-01 5.00D-01 7.41D-01 E= -2856.96291181091 Delta-E= -0.000000002223 Rises=F Damp=F DIIS: error= 4.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96291181091 IErMin= 6 ErrMin= 4.23D-07 ErrMax= 4.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-10 BMatP= 2.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-03 0.244D-01 0.230D-01 0.459D-01 0.248D+00 0.659D+00 Coeff: -0.645D-03 0.244D-01 0.230D-01 0.459D-01 0.248D+00 0.659D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=2.56D-06 DE=-2.22D-09 OVMax= 6.88D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.01D+00 4.86D-01 5.04D-01 8.10D-01 CP: 7.90D-01 E= -2856.96291181087 Delta-E= 0.000000000038 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96291181091 IErMin= 7 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-11 BMatP= 2.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-04-0.312D-02-0.279D-02 0.145D-03 0.954D-01 0.382D+00 Coeff-Com: 0.529D+00 Coeff: -0.302D-04-0.312D-02-0.279D-02 0.145D-03 0.954D-01 0.382D+00 Coeff: 0.529D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=8.68D-09 MaxDP=6.44D-07 DE= 3.82D-11 OVMax= 1.55D-06 SCF Done: E(RB3LYP) = -2856.96291181 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0086 KE= 2.832692633467D+03 PE=-2.231720517005D+04 EE= 8.814840973837D+03 Leave Link 502 at Sat Mar 29 17:55:24 2014, MaxMem= 1048576000 cpu: 1566.9 (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 Sat Mar 29 17:55:25 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 Sat Mar 29 17:55:25 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 Sat Mar 29 17:56:21 2014, MaxMem= 1048576000 cpu: 447.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.75836903D-01-7.01860346D-01-1.10221704D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001481909 0.003650232 0.002364640 2 6 -0.004326465 -0.001340507 0.004196595 3 6 0.000250607 -0.000336237 -0.000051782 4 6 -0.000420032 0.001559855 0.001637396 5 6 -0.000045247 -0.000497200 -0.000716230 6 1 0.000148368 -0.001472134 -0.001454074 7 1 0.000221456 0.000514390 0.000336941 8 1 -0.000331646 -0.000820607 -0.000747269 9 1 -0.000197064 0.001365790 -0.002316247 10 8 -0.000197142 -0.002801604 -0.002251567 11 8 0.001799183 0.000749912 0.000735332 12 8 0.001321066 0.000434824 0.000691077 13 1 -0.000651683 -0.000013301 0.000165390 14 8 -0.000479611 -0.001115632 -0.001299293 15 1 0.000043257 -0.000043667 0.000257568 16 6 -0.004683277 -0.006889361 -0.003458581 17 8 0.000812640 0.002103572 0.001954371 18 8 0.001309310 0.002285540 0.001824276 19 6 -0.000813968 0.002900249 -0.000119486 20 1 -0.000031720 0.000056677 -0.000237355 21 1 0.000018587 -0.000854760 0.000389507 22 1 0.000280295 0.000612661 -0.000193408 23 6 -0.000034489 -0.001383529 0.000395861 24 6 -0.000300225 0.001033407 0.001730201 25 6 -0.002203552 -0.000654917 0.000722572 26 6 -0.000653786 -0.000722758 -0.001931122 27 6 0.001319236 0.002680593 0.003146929 28 1 -0.000760216 -0.000541930 -0.000183612 29 1 -0.000692150 0.000716670 0.000067061 30 1 0.000588282 0.000123445 0.000293835 31 1 -0.000840441 0.001097886 0.000336704 32 1 -0.000093393 0.000046197 -0.001250262 33 8 0.000544614 -0.001496574 -0.001371409 34 8 -0.001017165 -0.001231081 0.000058782 35 8 -0.004414163 -0.002691021 0.000456734 36 1 0.000544557 0.000035881 0.000151508 37 8 0.000282005 0.000459301 -0.000155838 38 1 -0.000151345 0.000055730 -0.000284173 39 6 0.003493683 -0.000993463 -0.001320062 40 8 -0.001427949 0.000302002 0.000465024 41 8 0.001102765 -0.001022958 -0.002268485 42 6 0.000410161 0.000149421 0.000195017 43 1 0.000043403 -0.000352719 0.000306369 44 1 -0.000491957 0.000109780 -0.000238598 45 1 0.000281815 -0.000132441 -0.000481375 46 6 -0.001823889 -0.001795187 0.002765717 47 6 -0.000898572 -0.000799708 -0.000270151 48 6 0.000255455 0.000726624 -0.000085864 49 6 -0.000010724 0.001650431 -0.001457299 50 6 0.000690115 -0.000144805 0.001834857 51 1 -0.000053063 0.000859976 -0.000475780 52 1 -0.000081501 -0.000123608 0.000818426 53 1 -0.000336350 -0.000316630 -0.001481231 54 1 -0.000524018 -0.000383256 -0.000920278 55 1 -0.000088368 -0.000379951 0.000214570 56 8 -0.002445325 0.001555968 -0.003489504 57 8 0.001038063 -0.001556185 -0.000000287 58 8 -0.000543772 -0.000297306 0.000666936 59 1 -0.000083514 0.000520802 -0.000241481 60 8 0.001267868 -0.000960155 0.001189387 61 1 -0.000539267 0.000055715 0.000088821 62 6 0.010345048 0.000384912 -0.003046844 63 8 -0.003317961 -0.001593425 0.001394953 64 8 -0.003912658 0.000113262 -0.000146564 65 6 0.001807693 0.004350440 -0.003322643 66 1 0.001710880 -0.000455094 0.000268975 67 1 0.002485135 0.001151686 0.001514781 68 1 0.000185977 0.000244748 0.000654764 69 6 -0.000111462 0.000328378 -0.000249249 70 6 0.001831867 0.001236081 0.000176761 71 6 -0.002162193 -0.000161913 0.000633880 72 6 0.000747270 0.001115066 0.000233387 73 6 0.000193514 -0.000269940 -0.000229711 74 1 0.000550891 -0.000325517 0.000442802 75 1 0.000465284 -0.000508938 -0.000209032 76 1 0.000154805 0.000625410 0.000530087 77 1 -0.000310882 0.000055382 0.000487152 78 1 0.000021400 -0.000518993 -0.000588494 79 8 -0.001163359 -0.001504582 -0.000259972 80 8 -0.000476796 -0.000184771 -0.000788848 81 1 0.000106008 0.000639941 0.000302440 82 8 0.002351857 0.000031595 -0.001851809 83 1 -0.000837175 -0.000038981 0.001221782 84 8 0.001274963 -0.000601202 0.002160055 85 1 0.000647205 0.001151923 0.000485967 86 6 -0.000826432 -0.001288650 0.002152651 87 8 0.000753180 0.000943055 -0.001124591 88 8 -0.000480701 0.000647511 0.000192372 89 1 0.001104988 0.000184277 -0.000741354 ------------------------------------------------------------------- Cartesian Forces: Max 0.010345048 RMS 0.001525478 Leave Link 716 at Sat Mar 29 17:56:21 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 0.020529495 RMS 0.002994801 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 = .29948D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 1.63D-03 DEPred=-3.06D-03 R=-5.34D-01 Trust test=-5.34D-01 RLast= 1.11D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53798. Iteration 1 RMS(Cart)= 0.10366215 RMS(Int)= 0.00251024 Iteration 2 RMS(Cart)= 0.00459759 RMS(Int)= 0.00003928 Iteration 3 RMS(Cart)= 0.00001452 RMS(Int)= 0.00003862 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003862 ITry= 1 IFail=0 DXMaxC= 7.28D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53885 0.00073 -0.00135 0.00000 -0.00133 2.53752 R2 2.58659 0.00147 0.00210 0.00000 0.00209 2.58868 R3 2.85329 0.00102 -0.00059 0.00000 -0.00059 2.85270 R4 2.89335 -0.00077 -0.00292 0.00000 -0.00294 2.89041 R5 2.06629 -0.00034 0.00125 0.00000 0.00125 2.06755 R6 2.76035 0.00042 -0.00603 0.00000 -0.00606 2.75429 R7 2.61024 0.00605 0.00179 0.00000 0.00179 2.61203 R8 2.90542 0.00027 0.00050 0.00000 0.00052 2.90593 R9 2.06127 0.00109 0.00109 0.00000 0.00109 2.06235 R10 2.67315 0.00073 0.00106 0.00000 0.00106 2.67421 R11 2.85190 -0.00053 -0.00197 0.00000 -0.00194 2.84997 R12 2.07693 0.00010 0.00078 0.00000 0.00078 2.07771 R13 2.70626 0.00149 0.00115 0.00000 0.00115 2.70741 R14 2.04992 0.00035 0.00070 0.00000 0.00070 2.05061 R15 2.71624 0.00203 -0.00090 0.00000 -0.00090 2.71534 R16 1.83599 0.00036 0.00041 0.00000 0.00041 1.83640 R17 1.83331 -0.00001 0.00011 0.00000 0.00011 1.83342 R18 2.54753 -0.00292 -0.00090 0.00000 -0.00090 2.54663 R19 2.28492 0.00070 0.00020 0.00000 0.00020 2.28512 R20 2.72278 -0.00186 -0.00127 0.00000 -0.00127 2.72151 R21 2.05685 0.00003 0.00214 0.00000 0.00214 2.05900 R22 2.05884 0.00092 0.00029 0.00000 0.00029 2.05913 R23 2.06751 -0.00009 0.00045 0.00000 0.00045 2.06796 R24 2.88019 0.00640 0.00305 0.00000 0.00305 2.88324 R25 2.08479 -0.00044 -0.00011 0.00000 -0.00011 2.08468 R26 2.69117 0.00075 0.00174 0.00000 0.00172 2.69289 R27 2.87995 0.00085 -0.00083 0.00000 -0.00083 2.87912 R28 2.91514 0.00181 -0.00149 0.00000 -0.00149 2.91364 R29 2.06296 0.00103 -0.00044 0.00000 -0.00044 2.06252 R30 2.65610 0.00180 0.00250 0.00000 0.00249 2.65859 R31 2.69126 0.00450 0.00127 0.00000 0.00127 2.69254 R32 2.92497 -0.00006 -0.00188 0.00000 -0.00187 2.92310 R33 2.06508 0.00073 0.00050 0.00000 0.00050 2.06558 R34 2.67688 -0.00415 -0.00082 0.00000 -0.00082 2.67606 R35 2.91515 -0.00046 0.00004 0.00000 0.00005 2.91520 R36 2.07191 0.00052 0.00027 0.00000 0.00027 2.07218 R37 2.65970 0.00008 0.00096 0.00000 0.00096 2.66066 R38 2.06162 0.00013 0.00160 0.00000 0.00160 2.06323 R39 2.71315 0.00419 -0.00436 0.00000 -0.00436 2.70879 R40 1.83679 0.00044 -0.00052 0.00000 -0.00052 1.83627 R41 1.84113 0.00030 -0.00104 0.00000 -0.00104 1.84009 R42 2.52280 -0.00070 0.00138 0.00000 0.00138 2.52418 R43 2.29964 -0.00163 0.00007 0.00000 0.00007 2.29971 R44 2.72495 0.00014 -0.00115 0.00000 -0.00115 2.72379 R45 2.06373 0.00047 0.00024 0.00000 0.00024 2.06397 R46 2.06329 0.00055 0.00026 0.00000 0.00026 2.06355 R47 2.05722 0.00057 0.00036 0.00000 0.00036 2.05759 R48 2.90693 0.01246 -0.00275 0.00000 -0.00275 2.90418 R49 2.06755 -0.00006 0.00268 0.00000 0.00268 2.07023 R50 2.71250 0.00196 -0.00022 0.00000 -0.00026 2.71223 R51 2.87142 0.00323 0.00137 0.00000 0.00137 2.87280 R52 2.93556 -0.00347 0.00015 0.00000 0.00016 2.93572 R53 2.06338 0.00028 0.00119 0.00000 0.00119 2.06457 R54 2.69483 0.00230 -0.00187 0.00000 -0.00189 2.69294 R55 2.65071 0.00384 0.00345 0.00000 0.00345 2.65416 R56 2.90374 -0.00234 0.00303 0.00000 0.00303 2.90678 R57 2.07313 0.00055 -0.00006 0.00000 -0.00006 2.07307 R58 2.67460 -0.00068 0.00139 0.00000 0.00139 2.67599 R59 2.96592 -0.00055 0.00479 0.00000 0.00482 2.97074 R60 2.06430 0.00120 -0.00031 0.00000 -0.00031 2.06399 R61 2.68860 0.00076 -0.00068 0.00000 -0.00068 2.68793 R62 2.06018 0.00104 0.00085 0.00000 0.00085 2.06102 R63 2.70119 0.00493 0.00152 0.00000 0.00152 2.70270 R64 1.84193 -0.00031 -0.00110 0.00000 -0.00110 1.84083 R65 1.83484 0.00013 0.00030 0.00000 0.00030 1.83514 R66 2.52706 0.00299 0.00443 0.00000 0.00443 2.53149 R67 2.29144 0.00093 -0.00152 0.00000 -0.00152 2.28992 R68 2.73692 0.00361 -0.00266 0.00000 -0.00266 2.73426 R69 2.06315 0.00066 0.00038 0.00000 0.00038 2.06352 R70 2.06334 -0.00281 0.00014 0.00000 0.00014 2.06348 R71 2.05727 0.00071 0.00030 0.00000 0.00030 2.05758 R72 2.91331 0.00075 -0.00158 0.00000 -0.00156 2.91174 R73 2.06909 0.00074 0.00054 0.00000 0.00054 2.06962 R74 2.70469 -0.00097 0.00108 0.00000 0.00110 2.70578 R75 2.92621 -0.00074 -0.00295 0.00000 -0.00295 2.92326 R76 2.92695 0.00036 0.00292 0.00000 0.00291 2.92986 R77 2.06886 0.00062 0.00017 0.00000 0.00017 2.06903 R78 2.74094 -0.00020 -0.00250 0.00000 -0.00251 2.73843 R79 2.60447 0.00022 0.00458 0.00000 0.00458 2.60905 R80 2.91173 0.00112 -0.00017 0.00000 -0.00018 2.91155 R81 2.07439 -0.00044 -0.00014 0.00000 -0.00014 2.07425 R82 2.69901 0.00059 -0.00205 0.00000 -0.00205 2.69697 R83 2.90650 0.00341 -0.00024 0.00000 -0.00024 2.90625 R84 2.07046 0.00051 -0.00001 0.00000 -0.00001 2.07045 R85 2.66198 -0.00025 0.00141 0.00000 0.00141 2.66339 R86 2.06957 0.00046 -0.00006 0.00000 -0.00006 2.06951 R87 1.84518 0.00062 -0.00097 0.00000 -0.00097 1.84421 R88 1.83315 -0.00069 0.00025 0.00000 0.00025 1.83340 R89 1.84874 -0.00080 -0.00104 0.00000 -0.00104 1.84770 R90 2.52552 0.00265 0.00164 0.00000 0.00164 2.52716 R91 2.28732 -0.00013 -0.00016 0.00000 -0.00016 2.28716 R92 1.85813 0.00067 -0.00014 0.00000 -0.00014 1.85799 A1 2.16608 -0.00071 0.00064 0.00000 0.00075 2.16683 A2 2.11385 -0.00114 0.00659 0.00000 0.00657 2.12042 A3 2.00038 0.00183 -0.00642 0.00000 -0.00643 1.99395 A4 1.95317 -0.00152 -0.00558 0.00000 -0.00557 1.94759 A5 1.88856 -0.00092 0.00199 0.00000 0.00202 1.89057 A6 1.90582 -0.00388 0.00030 0.00000 0.00029 1.90611 A7 1.84357 0.00166 0.00733 0.00000 0.00732 1.85089 A8 1.97543 0.00234 -0.00133 0.00000 -0.00131 1.97412 A9 1.89369 0.00257 -0.00232 0.00000 -0.00233 1.89136 A10 1.87090 0.00110 0.00336 0.00000 0.00341 1.87431 A11 1.91322 -0.00079 -0.00268 0.00000 -0.00271 1.91051 A12 1.95167 -0.00059 -0.00142 0.00000 -0.00143 1.95024 A13 1.91812 -0.00030 -0.00576 0.00000 -0.00578 1.91234 A14 1.95756 -0.00026 -0.00279 0.00000 -0.00281 1.95475 A15 1.85264 0.00079 0.00898 0.00000 0.00899 1.86164 A16 1.90561 -0.00004 0.00363 0.00000 0.00374 1.90935 A17 1.89050 -0.00009 -0.00939 0.00000 -0.00942 1.88107 A18 1.84969 0.00039 0.00488 0.00000 0.00485 1.85453 A19 1.91576 -0.00022 -0.00154 0.00000 -0.00158 1.91418 A20 1.97547 -0.00006 -0.00166 0.00000 -0.00166 1.97381 A21 1.92398 0.00004 0.00383 0.00000 0.00384 1.92782 A22 2.12588 0.00005 0.00043 0.00000 0.00057 2.12644 A23 2.05539 0.00051 0.00446 0.00000 0.00440 2.05979 A24 2.10131 -0.00058 -0.00509 0.00000 -0.00516 2.09615 A25 1.98850 0.00103 -0.00046 0.00000 -0.00043 1.98808 A26 2.07819 0.01304 -0.00201 0.00000 -0.00201 2.07618 A27 1.88178 0.00000 -0.00156 0.00000 -0.00156 1.88022 A28 1.88674 -0.00027 0.00000 0.00000 0.00000 1.88674 A29 2.07848 -0.00106 -0.00911 0.00000 -0.00873 2.06975 A30 2.10797 0.00065 0.00373 0.00000 0.00411 2.11208 A31 2.09443 0.00068 0.00640 0.00000 0.00679 2.10122 A32 2.13879 -0.00547 -0.01170 0.00000 -0.01170 2.12710 A33 1.94933 -0.00004 0.00128 0.00000 0.00128 1.95061 A34 1.82951 0.00038 0.00297 0.00000 0.00297 1.83248 A35 1.93985 -0.00026 -0.00249 0.00000 -0.00249 1.93736 A36 1.92273 0.00015 -0.00137 0.00000 -0.00137 1.92136 A37 1.91020 -0.00043 0.00004 0.00000 0.00004 1.91023 A38 1.91080 0.00025 -0.00038 0.00000 -0.00038 1.91042 A39 1.87831 -0.00093 -0.00343 0.00000 -0.00343 1.87488 A40 1.94216 -0.00146 0.00178 0.00000 0.00181 1.94397 A41 1.96204 0.00796 0.00684 0.00000 0.00682 1.96886 A42 1.90727 0.00104 0.00067 0.00000 0.00067 1.90794 A43 1.83455 -0.00177 -0.00057 0.00000 -0.00057 1.83398 A44 1.93487 -0.00484 -0.00550 0.00000 -0.00551 1.92936 A45 1.93528 0.00306 0.00019 0.00000 0.00018 1.93546 A46 1.97636 -0.00269 -0.00221 0.00000 -0.00218 1.97418 A47 1.84124 0.00503 0.00297 0.00000 0.00297 1.84420 A48 1.84585 -0.00080 -0.00213 0.00000 -0.00214 1.84371 A49 1.91086 -0.00192 0.00063 0.00000 0.00063 1.91149 A50 1.95529 -0.00272 0.00061 0.00000 0.00061 1.95590 A51 1.94982 0.00119 -0.00513 0.00000 -0.00506 1.94476 A52 1.86793 0.00060 0.00042 0.00000 0.00041 1.86834 A53 1.93216 0.00039 0.00166 0.00000 0.00164 1.93380 A54 1.89012 -0.00097 -0.00019 0.00000 -0.00020 1.88993 A55 1.96267 -0.00144 0.00481 0.00000 0.00477 1.96744 A56 1.85561 0.00025 -0.00165 0.00000 -0.00164 1.85397 A57 1.91941 0.00125 -0.00167 0.00000 -0.00160 1.91782 A58 1.90113 -0.00021 -0.00010 0.00000 -0.00012 1.90101 A59 1.96201 -0.00102 0.00272 0.00000 0.00269 1.96470 A60 1.88960 0.00082 -0.00041 0.00000 -0.00043 1.88917 A61 1.93380 -0.00113 0.00147 0.00000 0.00144 1.93524 A62 1.85524 0.00034 -0.00213 0.00000 -0.00212 1.85313 A63 1.96327 0.00197 0.00149 0.00000 0.00148 1.96475 A64 1.81987 -0.00269 0.00238 0.00000 0.00237 1.82224 A65 1.92823 -0.00057 -0.00137 0.00000 -0.00135 1.92688 A66 1.91852 -0.00103 -0.00545 0.00000 -0.00541 1.91311 A67 1.91675 0.00158 0.00412 0.00000 0.00410 1.92085 A68 1.91495 0.00051 -0.00150 0.00000 -0.00152 1.91343 A69 1.97142 0.00313 0.00576 0.00000 0.00582 1.97725 A70 2.04669 -0.00478 -0.00509 0.00000 -0.00509 2.04159 A71 1.85932 0.00059 0.00068 0.00000 0.00068 1.86001 A72 1.84812 -0.00016 -0.00016 0.00000 -0.00016 1.84796 A73 1.96833 -0.00107 -0.00186 0.00000 -0.00179 1.96654 A74 2.13832 0.00303 0.00278 0.00000 0.00285 2.14117 A75 2.17406 -0.00195 0.00018 0.00000 0.00025 2.17432 A76 2.01446 0.00111 -0.00010 0.00000 -0.00010 2.01436 A77 1.92562 0.00006 0.00067 0.00000 0.00067 1.92628 A78 1.92438 0.00004 0.00076 0.00000 0.00076 1.92515 A79 1.83821 -0.00008 -0.00030 0.00000 -0.00030 1.83792 A80 1.90753 0.00006 -0.00056 0.00000 -0.00056 1.90697 A81 1.93434 -0.00001 -0.00018 0.00000 -0.00018 1.93416 A82 1.93314 -0.00008 -0.00036 0.00000 -0.00036 1.93278 A83 1.91700 -0.00718 -0.00012 0.00000 -0.00015 1.91685 A84 1.87284 -0.00007 0.00133 0.00000 0.00138 1.87422 A85 1.89688 0.02053 0.02067 0.00000 0.02063 1.91751 A86 1.92156 0.00345 -0.00505 0.00000 -0.00502 1.91654 A87 1.89246 -0.00810 -0.00756 0.00000 -0.00747 1.88499 A88 1.96282 -0.00838 -0.00900 0.00000 -0.00894 1.95387 A89 1.93657 0.00149 -0.00091 0.00000 -0.00093 1.93564 A90 1.96356 -0.00135 -0.00366 0.00000 -0.00361 1.95995 A91 1.89073 -0.00515 -0.00103 0.00000 -0.00103 1.88969 A92 1.82519 0.00124 0.00216 0.00000 0.00214 1.82733 A93 1.93618 0.00045 -0.00406 0.00000 -0.00404 1.93214 A94 1.91166 0.00365 0.00758 0.00000 0.00757 1.91923 A95 1.91587 0.00357 0.00746 0.00000 0.00748 1.92335 A96 1.87999 0.00016 -0.00014 0.00000 -0.00018 1.87980 A97 1.96225 -0.00236 -0.00148 0.00000 -0.00145 1.96080 A98 1.88697 -0.00172 -0.00311 0.00000 -0.00311 1.88387 A99 1.88601 -0.00053 -0.00360 0.00000 -0.00361 1.88240 A100 1.93153 0.00092 0.00090 0.00000 0.00092 1.93245 A101 1.93601 0.00523 0.00686 0.00000 0.00698 1.94299 A102 1.88959 -0.00241 -0.00917 0.00000 -0.00918 1.88040 A103 1.90376 -0.00174 0.00636 0.00000 0.00631 1.91007 A104 1.91293 -0.00084 0.00029 0.00000 0.00022 1.91315 A105 1.94720 -0.00162 -0.00047 0.00000 -0.00042 1.94678 A106 1.87240 0.00120 -0.00466 0.00000 -0.00465 1.86775 A107 1.85323 0.01976 0.00762 0.00000 0.00760 1.86083 A108 1.89741 -0.01296 0.00126 0.00000 0.00120 1.89861 A109 1.92548 -0.00233 -0.00088 0.00000 -0.00083 1.92465 A110 1.92184 -0.00334 -0.00706 0.00000 -0.00693 1.91491 A111 1.92457 -0.00287 0.00349 0.00000 0.00346 1.92803 A112 1.93925 0.00226 -0.00406 0.00000 -0.00409 1.93515 A113 1.94195 0.00469 0.00138 0.00000 0.00139 1.94334 A114 2.03603 0.01383 0.00552 0.00000 0.00552 2.04155 A115 1.85968 0.00035 0.00142 0.00000 0.00142 1.86110 A116 1.86321 0.00057 0.00299 0.00000 0.00299 1.86620 A117 1.99975 -0.00070 -0.01105 0.00000 -0.01102 1.98873 A118 2.10239 0.00044 0.01522 0.00000 0.01524 2.11763 A119 2.18053 0.00009 -0.00391 0.00000 -0.00389 2.17664 A120 1.99874 0.00664 0.00164 0.00000 0.00164 2.00038 A121 1.92814 -0.00213 -0.00059 0.00000 -0.00058 1.92756 A122 1.90367 0.00257 0.00435 0.00000 0.00435 1.90802 A123 1.83578 -0.00066 0.00098 0.00000 0.00098 1.83676 A124 1.91750 0.00097 -0.00365 0.00000 -0.00365 1.91386 A125 1.93622 -0.00019 0.00053 0.00000 0.00053 1.93675 A126 1.94100 -0.00061 -0.00133 0.00000 -0.00133 1.93967 A127 1.88705 0.00027 0.00085 0.00000 0.00083 1.88788 A128 1.97673 0.00110 0.00034 0.00000 0.00043 1.97716 A129 1.97265 -0.00091 -0.00543 0.00000 -0.00546 1.96720 A130 1.83432 -0.00037 0.00368 0.00000 0.00366 1.83798 A131 1.86430 0.00020 0.00363 0.00000 0.00364 1.86794 A132 1.91965 -0.00029 -0.00210 0.00000 -0.00212 1.91754 A133 1.93539 0.00074 0.00074 0.00000 0.00075 1.93614 A134 1.91231 -0.00139 0.00348 0.00000 0.00350 1.91581 A135 1.95500 0.00000 0.00027 0.00000 0.00026 1.95525 A136 1.90567 0.00014 0.00003 0.00000 0.00003 1.90571 A137 1.88373 -0.00049 -0.00578 0.00000 -0.00578 1.87796 A138 1.86999 0.00103 0.00111 0.00000 0.00110 1.87109 A139 1.95334 0.00130 0.00040 0.00000 0.00042 1.95375 A140 1.89154 0.00002 -0.00241 0.00000 -0.00241 1.88912 A141 1.92322 -0.00170 0.00095 0.00000 0.00094 1.92417 A142 1.89966 -0.00081 0.00037 0.00000 0.00036 1.90002 A143 1.87578 0.00063 -0.00192 0.00000 -0.00192 1.87386 A144 1.92027 0.00058 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0.00000 0.01000 -0.99074 D235 1.08559 -0.00074 0.01022 0.00000 0.01023 1.09581 D236 1.14975 0.00333 0.01583 0.00000 0.01582 1.16558 D237 -3.03770 0.00087 0.01318 0.00000 0.01319 -3.02451 D238 -0.95138 0.00019 0.01341 0.00000 0.01342 -0.93796 D239 1.06399 -0.00064 -0.01897 0.00000 -0.01897 1.04502 D240 -1.14403 -0.00074 -0.01834 0.00000 -0.01835 -1.16238 D241 3.09287 -0.00054 -0.01789 0.00000 -0.01789 3.07499 D242 -0.02364 0.00045 0.01312 0.00000 0.01311 -0.01053 D243 -3.12806 -0.00006 -0.00385 0.00000 -0.00383 -3.13190 Item Value Threshold Converged? Maximum Force 0.020529 0.000450 NO RMS Force 0.002995 0.000300 NO Maximum Displacement 0.728004 0.001800 NO RMS Displacement 0.103873 0.001200 NO Predicted change in Energy=-2.636842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 17:56:21 2014, MaxMem= 1048576000 cpu: 1.6 (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 -7.312661 0.005777 0.816197 2 6 0 -5.441957 0.370703 -0.593243 3 6 0 -6.326488 1.302649 -1.423042 4 6 0 -7.699544 0.625425 -1.567165 5 6 0 -8.159911 0.134248 -0.217616 6 1 0 -5.882319 1.442194 -2.410101 7 1 0 -8.406030 1.376686 -1.948401 8 1 0 -9.208368 -0.088302 -0.048102 9 1 0 -5.470340 -0.655010 -0.972928 10 8 0 -5.979134 0.314240 0.760486 11 8 0 -4.163084 0.891661 -0.532975 12 8 0 -6.427833 2.587348 -0.838343 13 1 0 -6.713804 2.471364 0.083136 14 8 0 -7.528073 -0.430015 -2.520722 15 1 0 -8.339345 -0.962022 -2.530687 16 6 0 -7.794772 -0.416035 2.183122 17 8 0 -7.158673 -1.426612 2.807774 18 8 0 -8.742474 0.125139 2.703932 19 6 0 -6.222391 -2.277033 2.119140 20 1 0 -5.293171 -1.754946 1.892987 21 1 0 -6.031177 -3.100554 2.806583 22 1 0 -6.655260 -2.668065 1.193265 23 6 0 -2.288556 -0.708479 -0.496938 24 6 0 -0.783235 1.007046 -1.118318 25 6 0 -1.517692 2.058675 -0.262806 26 6 0 -2.337777 1.394403 0.868085 27 6 0 -3.184758 0.240155 0.293516 28 1 0 -1.538154 -1.113831 0.202751 29 1 0 -2.210241 2.583971 -0.925541 30 1 0 -1.646857 0.976773 1.610134 31 1 0 -3.672690 -0.297844 1.108706 32 1 0 -0.373380 1.458865 -2.023370 33 8 0 -1.624244 -0.030707 -1.559946 34 8 0 0.281000 0.523490 -0.303630 35 8 0 -0.613011 3.035847 0.218914 36 1 0 0.053081 2.561853 0.744151 37 8 0 -3.147664 2.314732 1.560495 38 1 0 -3.871173 2.544477 0.950650 39 6 0 -3.037185 -1.926101 -1.024389 40 8 0 -2.473181 -2.442826 -2.119420 41 8 0 -4.009558 -2.394117 -0.461872 42 6 0 -3.109026 -3.625490 -2.643399 43 1 0 -3.087761 -4.428221 -1.903071 44 1 0 -4.145376 -3.410909 -2.912401 45 1 0 -2.530073 -3.896514 -3.524820 46 6 0 2.619502 0.522280 -0.759677 47 6 0 3.597657 -0.961794 0.796068 48 6 0 2.862153 -2.058072 -0.022847 49 6 0 1.398038 -1.650800 -0.260662 50 6 0 1.301609 -0.243751 -0.955102 51 1 0 3.383927 0.125327 -1.436617 52 1 0 2.864131 -2.978281 0.574373 53 1 0 0.941889 -2.408206 -0.901913 54 1 0 1.075515 -0.349039 -2.016848 55 1 0 3.504269 -1.147883 1.868567 56 8 0 3.029071 0.330480 0.602459 57 8 0 4.947794 -0.954532 0.409084 58 8 0 3.461896 -2.279517 -1.286385 59 1 0 4.352303 -2.634995 -1.113948 60 8 0 0.693900 -1.672719 0.975018 61 1 0 0.650191 -0.755771 1.291807 62 6 0 2.416577 1.992143 -1.090415 63 8 0 2.724094 2.823026 -0.085622 64 8 0 2.030466 2.344540 -2.183635 65 6 0 2.411862 4.213413 -0.336374 66 1 0 2.995352 4.589274 -1.179383 67 1 0 1.346396 4.310756 -0.554666 68 1 0 2.673690 4.735726 0.582413 69 6 0 7.242132 -1.435663 0.953851 70 6 0 7.465910 0.581949 -0.361675 71 6 0 6.646765 1.462718 0.616607 72 6 0 6.134875 0.656880 1.825915 73 6 0 5.919996 -0.818628 1.449205 74 1 0 7.777568 -1.837096 1.820809 75 1 0 5.785636 1.871256 0.072194 76 1 0 6.929251 0.689240 2.579794 77 1 0 5.579052 -1.372235 2.330458 78 1 0 6.818091 0.138670 -1.124958 79 8 0 8.131240 -0.476271 0.371427 80 8 0 8.444838 1.305016 -1.013647 81 1 0 8.904766 1.800454 -0.309789 82 8 0 7.456907 2.522804 1.123274 83 1 0 7.422431 3.251934 0.484168 84 8 0 4.998439 1.233883 2.427580 85 1 0 4.284041 1.277764 1.761451 86 6 0 7.021981 -2.611570 -0.026837 87 8 0 7.878558 -2.613910 -1.053811 88 8 0 6.174479 -3.462040 0.125793 89 1 0 8.456111 -1.827665 -0.931550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1315551 0.0230799 0.0218788 Leave Link 202 at Sat Mar 29 17:56:21 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 7793.2619954588 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 Sat Mar 29 17:56:21 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= 700 700 700 700 707 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 17:56:24 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 Sat Mar 29 17:56:24 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= 0.019434 -0.001327 0.000269 Rot= 1.000000 -0.000217 -0.000170 0.000094 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.022784 0.000981 -0.001307 Rot= 1.000000 0.000514 0.000159 -0.000054 Ang= 0.06 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.62D-01 Max alpha theta= 10.880 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 17:56:27 2014, MaxMem= 1048576000 cpu: 27.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 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= -2856.96594400582 DIIS: error= 6.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96594400582 IErMin= 1 ErrMin= 6.49D-04 ErrMax= 6.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-04 BMatP= 3.03D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 18.837 Goal= None Shift= 0.000 RMSDP=4.61D-05 MaxDP=5.50D-03 OVMax= 6.03D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.60D-05 CP: 1.00D+00 E= -2856.96590957327 Delta-E= 0.000034432549 Rises=F Damp=F DIIS: error= 9.58D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96594400582 IErMin= 1 ErrMin= 6.49D-04 ErrMax= 9.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-04 BMatP= 3.03D-04 IDIUse=3 WtCom= 2.44D-01 WtEn= 7.56D-01 Coeff-Com: 0.551D+00 0.449D+00 Coeff-En: 0.534D+00 0.466D+00 Coeff: 0.538D+00 0.462D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=3.86D-03 DE= 3.44D-05 OVMax= 4.36D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.78D-05 CP: 1.00D+00 7.38D-01 E= -2856.96620949321 Delta-E= -0.000299919939 Rises=F Damp=F DIIS: error= 2.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96620949321 IErMin= 3 ErrMin= 2.04D-04 ErrMax= 2.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-05 BMatP= 3.03D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 Coeff-Com: 0.213D-01 0.211D+00 0.767D+00 Coeff-En: 0.000D+00 0.235D-01 0.976D+00 Coeff: 0.213D-01 0.211D+00 0.768D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.23D-06 MaxDP=1.12D-03 DE=-3.00D-04 OVMax= 1.01D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 4.07D-06 CP: 1.00D+00 7.99D-01 7.86D-01 E= -2856.96622885392 Delta-E= -0.000019360716 Rises=F Damp=F DIIS: error= 5.15D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96622885392 IErMin= 4 ErrMin= 5.15D-05 ErrMax= 5.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-06 BMatP= 3.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.827D-02 0.112D+00 0.473D+00 0.423D+00 Coeff: -0.827D-02 0.112D+00 0.473D+00 0.423D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=4.00D-04 DE=-1.94D-05 OVMax= 4.94D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96600041330 Delta-E= 0.000228440626 Rises=F Damp=F DIIS: error= 7.92D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96600041330 IErMin= 1 ErrMin= 7.92D-05 ErrMax= 7.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-06 BMatP= 7.62D-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=2.62D-06 MaxDP=4.00D-04 DE= 2.28D-04 OVMax= 4.31D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -2856.96600574616 Delta-E= -0.000005332859 Rises=F Damp=F DIIS: error= 4.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96600574616 IErMin= 2 ErrMin= 4.72D-05 ErrMax= 4.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 7.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D+00 0.738D+00 Coeff: 0.262D+00 0.738D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=4.61D-04 DE=-5.33D-06 OVMax= 6.63D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.21D-06 CP: 1.00D+00 9.99D-01 E= -2856.96600415168 Delta-E= 0.000001594479 Rises=F Damp=F DIIS: error= 6.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96600574616 IErMin= 2 ErrMin= 4.72D-05 ErrMax= 6.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-06 BMatP= 2.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-02 0.588D+00 0.417D+00 Coeff: -0.502D-02 0.588D+00 0.417D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=3.08D-04 DE= 1.59D-06 OVMax= 4.00D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.62D-07 CP: 1.00D+00 1.01D+00 4.15D-01 E= -2856.96600734842 Delta-E= -0.000003196739 Rises=F Damp=F DIIS: error= 3.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96600734842 IErMin= 4 ErrMin= 3.68D-06 ErrMax= 3.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 2.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-02 0.318D+00 0.232D+00 0.456D+00 Coeff: -0.546D-02 0.318D+00 0.232D+00 0.456D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=2.72D-05 DE=-3.20D-06 OVMax= 2.07D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 1.01D+00 4.22D-01 6.22D-01 E= -2856.96600736484 Delta-E= -0.000000016418 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96600736484 IErMin= 5 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-10 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-02 0.120D+00 0.889D-01 0.229D+00 0.564D+00 Coeff: -0.236D-02 0.120D+00 0.889D-01 0.229D+00 0.564D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.77D-08 MaxDP=6.16D-06 DE=-1.64D-08 OVMax= 6.69D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.38D-08 CP: 1.00D+00 1.01D+00 4.22D-01 6.31D-01 8.53D-01 E= -2856.96600736516 Delta-E= -0.000000000327 Rises=F Damp=F DIIS: error= 5.25D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96600736516 IErMin= 6 ErrMin= 5.25D-07 ErrMax= 5.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 8.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-03 0.134D-01 0.106D-01 0.477D-01 0.296D+00 0.633D+00 Coeff: -0.372D-03 0.134D-01 0.106D-01 0.477D-01 0.296D+00 0.633D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=1.85D-06 DE=-3.27D-10 OVMax= 1.96D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.01D+00 4.22D-01 6.42D-01 8.92D-01 CP: 7.45D-01 E= -2856.96600736551 Delta-E= -0.000000000349 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96600736551 IErMin= 7 ErrMin= 1.25D-07 ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-11 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-04-0.268D-02-0.156D-02 0.944D-02 0.142D+00 0.414D+00 Coeff-Com: 0.439D+00 Coeff: -0.251D-04-0.268D-02-0.156D-02 0.944D-02 0.142D+00 0.414D+00 Coeff: 0.439D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.24D-09 MaxDP=6.14D-07 DE=-3.49D-10 OVMax= 1.05D-06 SCF Done: E(RB3LYP) = -2856.96600737 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0086 KE= 2.832626348211D+03 PE=-2.227856264195D+04 EE= 8.795708290915D+03 Leave Link 502 at Sat Mar 29 17:59:23 2014, MaxMem= 1048576000 cpu: 1397.9 (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 Sat Mar 29 17:59:24 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 Sat Mar 29 17:59:24 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 Sat Mar 29 18:00:19 2014, MaxMem= 1048576000 cpu: 442.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.41836191D+00-7.11348654D-01-1.05528934D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154901 0.001217215 0.001069929 2 6 -0.002900014 -0.001507500 0.001206504 3 6 0.000002878 -0.000364909 0.000381766 4 6 -0.000403924 0.001232223 0.001002265 5 6 -0.000087483 0.000305223 -0.000492621 6 1 0.000100264 -0.000585898 -0.000803373 7 1 -0.000045510 -0.000037813 -0.000005874 8 1 -0.000196435 -0.000252831 -0.000124814 9 1 -0.000118475 0.001422036 -0.001454193 10 8 -0.000994595 -0.001046951 -0.000748810 11 8 0.001119071 0.000600125 -0.000140139 12 8 0.001111968 0.000269980 0.000029170 13 1 -0.000574422 0.000075703 -0.000169687 14 8 -0.000232442 -0.000280349 -0.001044148 15 1 0.000175466 -0.000076367 0.000380176 16 6 -0.000458883 -0.001279872 -0.000962762 17 8 0.000585737 0.001109795 0.001368538 18 8 0.000257228 -0.000787987 0.000384969 19 6 -0.000569417 0.000718831 -0.000474245 20 1 -0.000518574 -0.000341810 0.000284054 21 1 -0.000188267 -0.000599884 0.000427498 22 1 0.000315699 0.000366013 -0.000257145 23 6 0.001142265 -0.001787835 0.000717467 24 6 -0.000309085 0.000662273 0.001284222 25 6 -0.001145475 -0.000687265 0.000114249 26 6 -0.000432090 -0.000382079 -0.000936752 27 6 0.000990113 0.002353361 0.002743238 28 1 -0.000208277 -0.000191507 -0.000124788 29 1 -0.000437577 0.000655519 0.000030105 30 1 0.000343852 0.000184736 0.000331569 31 1 -0.000237219 0.000766939 0.000096981 32 1 0.000119021 0.000155736 -0.000914227 33 8 0.000201147 -0.001189401 -0.000758642 34 8 -0.001034383 -0.000223107 -0.000008137 35 8 -0.000415750 -0.000341545 0.000280863 36 1 0.000376374 -0.000079870 -0.000109156 37 8 0.000481340 0.000500151 -0.000453007 38 1 -0.000329578 -0.000127440 -0.000115753 39 6 0.000567238 0.001302708 -0.002703591 40 8 -0.000907761 -0.000248064 0.001391532 41 8 0.001441585 -0.001797253 -0.000578474 42 6 0.000211053 0.000007259 0.000028243 43 1 0.000045329 -0.000343440 0.000246498 44 1 -0.000418125 0.000177852 -0.000152308 45 1 0.000259256 -0.000153560 -0.000400638 46 6 0.000512510 -0.000847892 0.001658810 47 6 -0.001469494 -0.000954391 -0.000201455 48 6 0.000177716 0.000344804 -0.000348253 49 6 0.000222611 0.001679172 -0.001122619 50 6 0.000856868 -0.000479870 0.001162727 51 1 -0.000585170 0.000254111 -0.000588948 52 1 0.000014980 -0.000211569 0.000500863 53 1 -0.000743446 -0.000056629 -0.001012240 54 1 -0.000181328 -0.000102747 -0.000636779 55 1 -0.000049568 -0.000071428 0.000072339 56 8 -0.000074657 0.001129224 -0.001698389 57 8 0.000787431 -0.000225613 0.000256742 58 8 -0.000933895 -0.000090950 0.000488261 59 1 -0.000023811 0.000166225 0.000185275 60 8 0.001684368 -0.001179110 0.001545285 61 1 -0.000763365 -0.000030736 -0.000507409 62 6 0.004078433 0.000561221 -0.000376868 63 8 -0.002013137 -0.000994030 0.000721672 64 8 -0.001326323 -0.000519693 -0.000868450 65 6 -0.000126641 0.001758113 -0.001179518 66 1 0.000740769 -0.000153076 -0.000088440 67 1 0.000304240 0.000156554 0.000706791 68 1 0.000400981 0.000185714 0.000478108 69 6 0.000032707 0.000388114 -0.000443913 70 6 0.000882858 0.000836108 -0.000513099 71 6 -0.001520295 -0.000396322 0.000449061 72 6 0.000696164 0.000455317 0.000374266 73 6 -0.000341405 -0.000156380 -0.000383314 74 1 0.000638091 -0.000086739 0.000307320 75 1 0.000139488 -0.000229021 -0.000254959 76 1 0.000121695 0.000444673 0.000600190 77 1 -0.000204126 0.000148311 0.000467868 78 1 -0.000128218 -0.000182212 -0.000375329 79 8 -0.000311329 -0.001075824 0.000508395 80 8 -0.000539543 -0.000856803 0.000114564 81 1 0.000109999 0.000726588 0.000325959 82 8 0.002115965 -0.000206108 -0.001701916 83 1 -0.000983318 0.000406128 0.001122292 84 8 0.000415538 -0.000406084 0.000415115 85 1 0.000248405 0.000296347 0.000140579 86 6 -0.000825516 -0.000060882 0.000777409 87 8 0.000483320 0.000098619 -0.000360151 88 8 -0.000034590 -0.000162240 0.000052297 89 1 0.000676018 0.000331866 -0.000636688 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078433 RMS 0.000811036 Leave Link 716 at Sat Mar 29 18:00:19 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. Internal Forces: Max 0.008955057 RMS 0.000976438 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 = .97644D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 9 ITU= 0 -1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.00330 0.00350 0.00475 0.00492 Eigenvalues --- 0.00509 0.00530 0.00577 0.00633 0.00682 Eigenvalues --- 0.00915 0.00961 0.01048 0.01080 0.01092 Eigenvalues --- 0.01171 0.01270 0.01276 0.01298 0.01330 Eigenvalues --- 0.01342 0.01369 0.01385 0.01416 0.01452 Eigenvalues --- 0.01493 0.01496 0.01518 0.01531 0.01560 Eigenvalues --- 0.01583 0.01599 0.01608 0.01618 0.01676 Eigenvalues --- 0.01717 0.01881 0.01907 0.02134 0.02238 Eigenvalues --- 0.02263 0.02331 0.02455 0.02812 0.03046 Eigenvalues --- 0.03176 0.03232 0.03479 0.03709 0.04127 Eigenvalues --- 0.04313 0.04361 0.04420 0.04461 0.04546 Eigenvalues --- 0.04579 0.04607 0.04823 0.04827 0.04867 Eigenvalues --- 0.04886 0.05001 0.05034 0.05051 0.05127 Eigenvalues --- 0.05204 0.05244 0.05342 0.05467 0.05575 Eigenvalues --- 0.05741 0.05761 0.05911 0.05946 0.06234 Eigenvalues --- 0.06312 0.06429 0.06561 0.06612 0.06680 Eigenvalues --- 0.06764 0.06820 0.07015 0.07082 0.07114 Eigenvalues --- 0.07128 0.07162 0.07213 0.07375 0.07443 Eigenvalues --- 0.07586 0.08189 0.08409 0.08642 0.09210 Eigenvalues --- 0.09277 0.09424 0.09677 0.10036 0.10237 Eigenvalues --- 0.10315 0.10606 0.10695 0.10698 0.10710 Eigenvalues --- 0.10741 0.11210 0.11453 0.11640 0.12466 Eigenvalues --- 0.13048 0.14301 0.14893 0.15043 0.15837 Eigenvalues --- 0.15903 0.15980 0.15994 0.15997 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 --- 0.16002 0.16011 0.16019 0.16260 0.16446 Eigenvalues --- 0.16638 0.16743 0.16953 0.17393 0.17708 Eigenvalues --- 0.18348 0.18563 0.19070 0.19299 0.19433 Eigenvalues --- 0.19475 0.19780 0.19996 0.20286 0.20409 Eigenvalues --- 0.20765 0.21322 0.21514 0.23400 0.23625 Eigenvalues --- 0.24626 0.24957 0.24982 0.24985 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25163 Eigenvalues --- 0.25190 0.25904 0.26102 0.26189 0.26428 Eigenvalues --- 0.26599 0.27186 0.27409 0.27434 0.27488 Eigenvalues --- 0.27556 0.27946 0.28015 0.28277 0.28410 Eigenvalues --- 0.28773 0.29904 0.30303 0.30498 0.30575 Eigenvalues --- 0.30613 0.30686 0.30740 0.30748 0.30808 Eigenvalues --- 0.30849 0.30872 0.30910 0.30999 0.31078 Eigenvalues --- 0.31131 0.31144 0.31146 0.31263 0.31306 Eigenvalues --- 0.31566 0.31626 0.31670 0.31714 0.31775 Eigenvalues --- 0.31879 0.31908 0.31916 0.31941 0.31948 Eigenvalues --- 0.32250 0.32695 0.33464 0.33720 0.36802 Eigenvalues --- 0.37672 0.38256 0.38388 0.39774 0.40091 Eigenvalues --- 0.40667 0.40778 0.40790 0.41164 0.41427 Eigenvalues --- 0.41600 0.41724 0.42060 0.42168 0.42262 Eigenvalues --- 0.42794 0.43040 0.43242 0.43516 0.43965 Eigenvalues --- 0.44492 0.44550 0.44665 0.45096 0.46070 Eigenvalues --- 0.46622 0.49626 0.52053 0.52693 0.53175 Eigenvalues --- 0.53199 0.53259 0.53345 0.53491 0.53772 Eigenvalues --- 0.53902 0.53925 0.53996 0.54143 0.54328 Eigenvalues --- 0.54456 0.56694 0.88345 0.89972 0.90396 Eigenvalues --- 0.91407 RFO step: Lambda=-3.27072666D-03 EMin= 3.05340865D-03 Quartic linear search produced a step of -0.01677. Iteration 1 RMS(Cart)= 0.14898384 RMS(Int)= 0.00274113 Iteration 2 RMS(Cart)= 0.00804246 RMS(Int)= 0.00004035 Iteration 3 RMS(Cart)= 0.00002203 RMS(Int)= 0.00003960 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003960 ITry= 1 IFail=0 DXMaxC= 7.35D-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 2.53752 0.00078 -0.00002 0.00103 0.00103 2.53855 R2 2.58868 0.00060 0.00003 -0.00042 -0.00039 2.58830 R3 2.85270 0.00111 -0.00001 0.00208 0.00207 2.85477 R4 2.89041 -0.00003 -0.00004 0.00374 0.00367 2.89408 R5 2.06755 -0.00083 0.00002 -0.00114 -0.00112 2.06643 R6 2.75429 0.00097 -0.00009 0.00617 0.00609 2.76038 R7 2.61203 0.00442 0.00003 0.00779 0.00781 2.61984 R8 2.90593 0.00013 0.00001 0.00147 0.00148 2.90742 R9 2.06235 0.00069 0.00002 0.00260 0.00261 2.06497 R10 2.67421 0.00022 0.00002 -0.00056 -0.00055 2.67366 R11 2.84997 0.00017 -0.00003 0.00033 0.00031 2.85027 R12 2.07771 0.00001 0.00001 0.00087 0.00088 2.07860 R13 2.70741 0.00070 0.00002 0.00016 0.00018 2.70759 R14 2.05061 0.00022 0.00001 0.00066 0.00067 2.05128 R15 2.71534 0.00249 -0.00001 0.00516 0.00514 2.72048 R16 1.83640 0.00000 0.00001 -0.00042 -0.00041 1.83599 R17 1.83342 -0.00011 0.00000 -0.00041 -0.00041 1.83301 R18 2.54663 -0.00048 -0.00001 0.00083 0.00082 2.54745 R19 2.28512 -0.00039 0.00000 0.00046 0.00046 2.28558 R20 2.72151 -0.00068 -0.00002 -0.00071 -0.00073 2.72077 R21 2.05900 -0.00067 0.00003 -0.00156 -0.00153 2.05746 R22 2.05913 0.00069 0.00000 0.00278 0.00278 2.06192 R23 2.06796 -0.00003 0.00001 0.00058 0.00059 2.06855 R24 2.88324 0.00485 0.00004 0.01118 0.01122 2.89446 R25 2.08468 -0.00015 0.00000 0.00108 0.00107 2.08576 R26 2.69289 0.00030 0.00003 -0.00012 -0.00009 2.69280 R27 2.87912 0.00100 -0.00001 0.00211 0.00210 2.88122 R28 2.91364 0.00023 -0.00002 0.00122 0.00120 2.91485 R29 2.06252 0.00087 -0.00001 0.00439 0.00438 2.06690 R30 2.65859 0.00073 0.00004 -0.00018 -0.00014 2.65844 R31 2.69254 0.00151 0.00002 0.00205 0.00207 2.69461 R32 2.92310 -0.00029 -0.00003 -0.00016 -0.00018 2.92292 R33 2.06558 0.00057 0.00001 0.00271 0.00271 2.06829 R34 2.67606 -0.00026 -0.00001 -0.00035 -0.00036 2.67570 R35 2.91520 0.00007 0.00000 0.00107 0.00106 2.91627 R36 2.07218 0.00037 0.00000 0.00214 0.00214 2.07432 R37 2.66066 -0.00012 0.00001 -0.00099 -0.00098 2.65968 R38 2.06323 -0.00020 0.00002 -0.00028 -0.00026 2.06297 R39 2.70879 0.00184 -0.00006 0.00601 0.00595 2.71474 R40 1.83627 0.00024 -0.00001 0.00053 0.00052 1.83679 R41 1.84009 0.00029 -0.00001 0.00083 0.00082 1.84091 R42 2.52418 -0.00102 0.00002 -0.00130 -0.00128 2.52290 R43 2.29971 -0.00073 0.00000 0.00013 0.00013 2.29984 R44 2.72379 0.00031 -0.00002 0.00095 0.00093 2.72472 R45 2.06397 0.00042 0.00000 0.00187 0.00187 2.06584 R46 2.06355 0.00047 0.00000 0.00200 0.00200 2.06555 R47 2.05759 0.00050 0.00001 0.00227 0.00228 2.05986 R48 2.90418 0.00321 -0.00004 0.00839 0.00837 2.91255 R49 2.07023 -0.00014 0.00004 -0.00057 -0.00053 2.06970 R50 2.71223 0.00010 0.00000 -0.00177 -0.00175 2.71049 R51 2.87280 0.00082 0.00002 0.00053 0.00055 2.87335 R52 2.93572 -0.00070 0.00000 0.00122 0.00121 2.93693 R53 2.06457 0.00009 0.00002 0.00087 0.00089 2.06546 R54 2.69294 0.00105 -0.00003 0.00343 0.00342 2.69636 R55 2.65416 0.00203 0.00005 0.00253 0.00258 2.65674 R56 2.90678 -0.00078 0.00004 -0.00308 -0.00306 2.90372 R57 2.07307 0.00045 0.00000 0.00256 0.00256 2.07563 R58 2.67599 -0.00101 0.00002 -0.00297 -0.00295 2.67304 R59 2.97074 -0.00048 0.00007 -0.00470 -0.00464 2.96610 R60 2.06399 0.00094 0.00000 0.00429 0.00428 2.06827 R61 2.68793 0.00046 -0.00001 0.00084 0.00083 2.68876 R62 2.06102 0.00067 0.00001 0.00260 0.00261 2.06363 R63 2.70270 0.00188 0.00002 0.00259 0.00261 2.70531 R64 1.84083 -0.00005 -0.00002 0.00050 0.00049 1.84132 R65 1.83514 -0.00016 0.00000 -0.00059 -0.00058 1.83455 R66 2.53149 0.00093 0.00006 -0.00036 -0.00030 2.53119 R67 2.28992 0.00105 -0.00002 0.00283 0.00281 2.29273 R68 2.73426 0.00160 -0.00004 0.00437 0.00434 2.73859 R69 2.06352 0.00041 0.00001 0.00177 0.00178 2.06530 R70 2.06348 -0.00042 0.00000 -0.00015 -0.00015 2.06333 R71 2.05758 0.00059 0.00000 0.00254 0.00255 2.06012 R72 2.91174 0.00090 -0.00002 0.00299 0.00296 2.91470 R73 2.06962 0.00059 0.00001 0.00274 0.00275 2.07237 R74 2.70578 -0.00073 0.00002 -0.00235 -0.00233 2.70345 R75 2.92326 -0.00009 -0.00004 0.00030 0.00026 2.92352 R76 2.92986 -0.00001 0.00004 -0.00158 -0.00153 2.92833 R77 2.06903 0.00041 0.00000 0.00221 0.00221 2.07124 R78 2.73843 0.00024 -0.00004 0.00255 0.00252 2.74095 R79 2.60905 -0.00058 0.00007 -0.00328 -0.00321 2.60584 R80 2.91155 0.00031 0.00000 0.00040 0.00040 2.91194 R81 2.07425 -0.00007 0.00000 0.00117 0.00116 2.07542 R82 2.69697 0.00059 -0.00003 0.00208 0.00205 2.69902 R83 2.90625 0.00108 0.00000 0.00244 0.00243 2.90869 R84 2.07045 0.00051 0.00000 0.00283 0.00283 2.07328 R85 2.66339 -0.00034 0.00002 -0.00178 -0.00176 2.66163 R86 2.06951 0.00036 0.00000 0.00225 0.00225 2.07177 R87 1.84421 0.00066 -0.00001 0.00136 0.00135 1.84556 R88 1.83340 -0.00040 0.00000 -0.00089 -0.00089 1.83251 R89 1.84770 -0.00026 -0.00001 0.00001 -0.00001 1.84770 R90 2.52716 0.00151 0.00002 0.00223 0.00226 2.52941 R91 2.28716 0.00014 0.00000 0.00135 0.00135 2.28851 R92 1.85799 0.00059 0.00000 0.00081 0.00081 1.85880 A1 2.16683 -0.00083 0.00001 -0.00188 -0.00193 2.16490 A2 2.12042 -0.00054 0.00010 -0.00483 -0.00472 2.11570 A3 1.99395 0.00137 -0.00009 0.00713 0.00705 2.00101 A4 1.94759 -0.00045 -0.00008 -0.00198 -0.00208 1.94551 A5 1.89057 -0.00038 0.00003 0.00320 0.00314 1.89372 A6 1.90611 -0.00236 0.00000 -0.01444 -0.01440 1.89172 A7 1.85089 0.00044 0.00011 0.00445 0.00457 1.85546 A8 1.97412 0.00122 -0.00002 0.00498 0.00489 1.97900 A9 1.89136 0.00165 -0.00003 0.00474 0.00473 1.89609 A10 1.87431 0.00049 0.00005 0.00777 0.00775 1.88206 A11 1.91051 -0.00027 -0.00004 -0.00269 -0.00270 1.90781 A12 1.95024 -0.00019 -0.00002 -0.00044 -0.00049 1.94974 A13 1.91234 0.00001 -0.00008 0.00104 0.00096 1.91331 A14 1.95475 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0.99357 -0.00104 0.00028 -0.02004 -0.01976 0.97381 D107 3.10217 -0.00023 0.00028 -0.01780 -0.01751 3.08466 D108 -1.07079 0.00016 0.00029 -0.01341 -0.01312 -1.08391 D109 1.26156 0.00025 -0.00062 0.02821 0.02759 1.28916 D110 -0.89489 0.00029 -0.00064 0.02866 0.02802 -0.86687 D111 -2.94311 -0.00012 -0.00062 0.02426 0.02363 -2.91948 D112 2.07737 0.00094 0.00008 0.03085 0.03094 2.10831 D113 -2.14191 0.00091 0.00002 0.04105 0.04105 -2.10086 D114 -0.01619 -0.00055 -0.00004 0.02498 0.02494 0.00875 D115 3.10710 -0.00046 0.00012 -0.01977 -0.01951 3.08758 D116 0.01619 0.00049 -0.00021 0.02424 0.02389 0.04008 D117 -1.06195 -0.00001 0.00000 0.00025 0.00025 -1.06170 D118 1.04699 0.00006 0.00000 0.00085 0.00085 1.04784 D119 3.13299 -0.00001 0.00000 0.00039 0.00039 3.13338 D120 -2.89697 -0.00070 -0.00038 -0.00634 -0.00668 -2.90366 D121 1.33303 0.00010 -0.00041 -0.01168 -0.01209 1.32094 D122 -0.80560 0.00057 -0.00030 0.00098 0.00068 -0.80492 D123 1.30289 -0.00093 -0.00031 -0.00222 -0.00247 1.30042 D124 -0.75029 -0.00014 -0.00034 -0.00756 -0.00788 -0.75817 D125 -2.88893 0.00033 -0.00023 0.00510 0.00489 -2.88403 D126 -0.82600 -0.00139 -0.00034 -0.02087 -0.02120 -0.84720 D127 -2.87918 -0.00059 -0.00037 -0.02621 -0.02661 -2.90579 D128 1.26537 -0.00012 -0.00026 -0.01355 -0.01384 1.25154 D129 1.34231 -0.00093 0.00016 -0.01173 -0.01157 1.33074 D130 -0.74121 0.00032 0.00019 0.00151 0.00172 -0.73950 D131 -2.83482 0.00272 0.00046 0.00801 0.00850 -2.82632 D132 2.14030 0.00126 0.00212 -0.02263 -0.02052 2.11978 D133 -1.02109 0.00082 0.00231 -0.06466 -0.06225 -1.08334 D134 -2.05239 0.00052 0.00222 -0.03984 -0.03766 -2.09005 D135 1.06941 0.00008 0.00241 -0.08187 -0.07940 0.99001 D136 0.05957 -0.00048 0.00198 -0.04069 -0.03882 0.02075 D137 -3.10181 -0.00092 0.00217 -0.08272 -0.08056 3.10082 D138 1.56202 0.00006 0.00006 -0.00998 -0.00995 1.55207 D139 -0.48895 -0.00002 0.00006 -0.00957 -0.00951 -0.49847 D140 -2.62164 -0.00003 0.00006 -0.00812 -0.00807 -2.62972 D141 -0.47574 -0.00040 0.00006 -0.01371 -0.01369 -0.48943 D142 -2.52672 -0.00049 0.00006 -0.01330 -0.01325 -2.53997 D143 1.62378 -0.00050 0.00006 -0.01185 -0.01181 1.61197 D144 -2.59808 -0.00031 -0.00003 -0.00894 -0.00899 -2.60707 D145 1.63413 -0.00040 -0.00003 -0.00853 -0.00856 1.62557 D146 -0.49856 -0.00041 -0.00003 -0.00708 -0.00712 -0.50568 D147 -0.66303 0.00103 0.00005 0.02013 0.02016 -0.64287 D148 -2.76466 0.00059 0.00008 0.01644 0.01649 -2.74817 D149 1.44235 -0.00003 0.00007 0.01603 0.01608 1.45842 D150 -2.41055 0.00038 0.00034 0.00101 0.00135 -2.40920 D151 -0.28531 0.00025 0.00028 0.00163 0.00190 -0.28340 D152 1.72541 0.00128 0.00035 0.00096 0.00131 1.72673 D153 0.96851 -0.00041 -0.00028 -0.00046 -0.00076 0.96775 D154 3.06666 -0.00049 -0.00030 -0.00108 -0.00138 3.06528 D155 -1.19159 -0.00106 -0.00040 -0.00220 -0.00262 -1.19421 D156 3.01696 -0.00005 -0.00025 -0.00239 -0.00266 3.01430 D157 -1.16807 -0.00014 -0.00027 -0.00301 -0.00328 -1.17135 D158 0.85686 -0.00071 -0.00037 -0.00413 -0.00452 0.85234 D159 -1.17762 -0.00022 -0.00029 -0.00387 -0.00418 -1.18180 D160 0.92054 -0.00030 -0.00031 -0.00450 -0.00480 0.91574 D161 2.94547 -0.00087 -0.00041 -0.00562 -0.00604 2.93943 D162 1.13091 -0.00043 0.00018 -0.01063 -0.01042 1.12049 D163 -3.02921 0.00041 0.00027 -0.00751 -0.00726 -3.03648 D164 -0.97164 -0.00025 0.00019 -0.00839 -0.00821 -0.97984 D165 -2.36985 -0.00208 0.00034 -0.02087 -0.02048 -2.39033 D166 -0.34038 0.00121 0.00043 0.00833 0.00876 -0.33162 D167 1.79402 0.00019 0.00039 -0.00517 -0.00478 1.78924 D168 1.83462 -0.00222 0.00044 -0.02753 -0.02706 1.80756 D169 -2.41910 0.00107 0.00053 0.00167 0.00218 -2.41691 D170 -0.28470 0.00005 0.00048 -0.01183 -0.01135 -0.29605 D171 -0.23075 -0.00259 0.00053 -0.03072 -0.03015 -0.26090 D172 1.79872 0.00071 0.00061 -0.00151 -0.00091 1.79781 D173 -2.35006 -0.00032 0.00057 -0.01501 -0.01445 -2.36451 D174 1.73281 0.00115 -0.00144 0.07425 0.07279 1.80561 D175 -0.42506 0.00015 -0.00162 0.07651 0.07490 -0.35015 D176 -2.51741 0.00029 -0.00158 0.07715 0.07557 -2.44185 D177 2.71242 -0.00013 -0.00056 0.01772 0.01717 2.72959 D178 -1.45798 -0.00076 -0.00059 0.00991 0.00928 -1.44869 D179 0.64919 -0.00005 -0.00055 0.01415 0.01361 0.66281 D180 -3.03962 -0.00238 -0.00022 -0.07835 -0.07870 -3.11832 D181 0.12254 -0.00190 -0.00041 -0.03448 -0.03475 0.08779 D182 -1.09744 -0.00021 -0.00017 0.01670 0.01654 -1.08090 D183 1.00980 0.00060 -0.00020 0.02447 0.02427 1.03406 D184 3.09443 0.00049 -0.00018 0.02270 0.02251 3.11694 D185 -2.60520 0.00039 -0.00030 -0.00433 -0.00462 -2.60982 D186 1.55117 -0.00058 -0.00027 -0.00507 -0.00535 1.54582 D187 -0.54051 0.00003 -0.00029 -0.00108 -0.00137 -0.54189 D188 1.64746 0.00038 -0.00037 -0.00112 -0.00147 1.64599 D189 -0.47936 -0.00059 -0.00035 -0.00186 -0.00220 -0.48156 D190 -2.57104 0.00002 -0.00037 0.00213 0.00178 -2.56927 D191 -0.54351 0.00056 -0.00027 -0.00114 -0.00139 -0.54490 D192 -2.67032 -0.00041 -0.00025 -0.00188 -0.00212 -2.67245 D193 1.52117 0.00020 -0.00027 0.00211 0.00186 1.52303 D194 -0.61187 0.00008 0.00038 -0.00722 -0.00683 -0.61870 D195 -2.67164 -0.00012 0.00033 -0.00874 -0.00840 -2.68004 D196 1.60545 0.00021 0.00025 -0.00386 -0.00360 1.60185 D197 2.43494 -0.00003 -0.00014 -0.00272 -0.00287 2.43207 D198 -0.72704 -0.00006 0.00010 -0.00994 -0.00985 -0.73688 D199 -1.77489 0.00020 -0.00014 0.00349 0.00335 -1.77154 D200 1.34632 0.00016 0.00011 -0.00373 -0.00363 1.34269 D201 0.21205 -0.00030 -0.00006 -0.00322 -0.00327 0.20878 D202 -2.94993 -0.00034 0.00018 -0.01044 -0.01025 -2.96018 D203 1.57697 -0.00013 0.00001 0.00286 0.00287 1.57984 D204 -0.51714 -0.00005 0.00002 0.00171 0.00173 -0.51541 D205 -2.62157 0.00012 -0.00001 0.00210 0.00209 -2.61948 D206 -0.53066 -0.00005 -0.00003 0.00304 0.00302 -0.52765 D207 -2.62477 0.00003 -0.00002 0.00189 0.00188 -2.62289 D208 1.55398 0.00020 -0.00005 0.00228 0.00224 1.55622 D209 -2.60723 -0.00009 -0.00008 0.00790 0.00781 -2.59942 D210 1.58185 -0.00001 -0.00007 0.00675 0.00668 1.58853 D211 -0.52259 0.00015 -0.00011 0.00714 0.00704 -0.51555 D212 1.16002 0.00020 -0.00020 0.00810 0.00789 1.16791 D213 -0.96591 0.00001 -0.00024 0.00727 0.00703 -0.95888 D214 -2.99554 -0.00014 -0.00015 0.00343 0.00327 -2.99226 D215 0.84861 -0.00055 0.00084 -0.03910 -0.03827 0.81034 D216 2.98115 -0.00022 0.00080 -0.03462 -0.03383 2.94732 D217 -1.25414 -0.00002 0.00076 -0.03239 -0.03162 -1.28576 D218 -0.50459 -0.00026 0.00006 -0.01227 -0.01220 -0.51680 D219 1.52790 -0.00005 0.00006 -0.00745 -0.00738 1.52051 D220 -2.72839 -0.00041 0.00007 -0.00964 -0.00958 -2.73797 D221 1.58312 -0.00005 0.00002 -0.00856 -0.00854 1.57458 D222 -2.66757 0.00016 0.00003 -0.00374 -0.00372 -2.67129 D223 -0.64068 -0.00020 0.00003 -0.00594 -0.00591 -0.64659 D224 -2.61858 0.00029 0.00005 -0.00616 -0.00609 -2.62467 D225 -0.58609 0.00051 0.00006 -0.00133 -0.00127 -0.58736 D226 1.44081 0.00015 0.00006 -0.00353 -0.00347 1.43734 D227 1.48654 0.00064 -0.00122 0.08496 0.08376 1.57030 D228 -2.66414 0.00100 -0.00122 0.08181 0.08058 -2.58356 D229 -0.59745 0.00093 -0.00121 0.08355 0.08234 -0.51511 D230 -1.06068 0.00102 0.00016 0.01818 0.01835 -1.04233 D231 1.03241 0.00031 0.00013 0.01208 0.01219 1.04460 D232 3.11896 0.00013 0.00013 0.01116 0.01129 3.13026 D233 -3.08383 0.00066 0.00018 0.01229 0.01248 -3.07135 D234 -0.99074 -0.00005 0.00014 0.00618 0.00632 -0.98442 D235 1.09581 -0.00023 0.00015 0.00527 0.00542 1.10124 D236 1.16558 0.00096 0.00023 0.01273 0.01296 1.17854 D237 -3.02451 0.00025 0.00019 0.00662 0.00679 -3.01772 D238 -0.93796 0.00007 0.00019 0.00571 0.00590 -0.93206 D239 1.04502 -0.00036 -0.00027 -0.00155 -0.00183 1.04319 D240 -1.16238 -0.00003 -0.00026 0.00360 0.00335 -1.15903 D241 3.07499 -0.00015 -0.00026 0.00069 0.00044 3.07542 D242 -0.01053 -0.00010 0.00019 -0.00819 -0.00799 -0.01852 D243 -3.13190 -0.00007 -0.00006 -0.00110 -0.00116 -3.13306 Item Value Threshold Converged? Maximum Force 0.008955 0.000450 NO RMS Force 0.000976 0.000300 NO Maximum Displacement 0.735382 0.001800 NO RMS Displacement 0.151394 0.001200 NO Predicted change in Energy=-1.925762D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:00:19 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 -7.338653 -0.152253 0.801596 2 6 0 -5.477487 0.348682 -0.592620 3 6 0 -6.377887 1.338723 -1.337289 4 6 0 -7.757909 0.681308 -1.511769 5 6 0 -8.201209 0.078962 -0.201948 6 1 0 -5.946413 1.552222 -2.318264 7 1 0 -8.471634 1.458638 -1.821994 8 1 0 -9.248093 -0.155185 -0.036110 9 1 0 -5.490606 -0.637532 -1.064815 10 8 0 -6.006938 0.164723 0.756297 11 8 0 -4.207715 0.897272 -0.499210 12 8 0 -6.461662 2.579576 -0.662719 13 1 0 -6.762259 2.405131 0.244552 14 8 0 -7.603704 -0.291519 -2.552310 15 1 0 -8.406457 -0.835495 -2.575902 16 6 0 -7.806002 -0.722815 2.120003 17 8 0 -7.142369 -1.765271 2.658632 18 8 0 -8.768337 -0.264008 2.691183 19 6 0 -6.197994 -2.545465 1.902063 20 1 0 -5.256198 -2.016227 1.766667 21 1 0 -6.040834 -3.447090 2.496128 22 1 0 -6.605530 -2.818083 0.923389 23 6 0 -2.269719 -0.644643 -0.447287 24 6 0 -0.821108 1.118322 -1.080601 25 6 0 -1.595794 2.152557 -0.238322 26 6 0 -2.405516 1.476668 0.893019 27 6 0 -3.206619 0.282510 0.332879 28 1 0 -1.507490 -1.017982 0.258303 29 1 0 -2.298725 2.657891 -0.907979 30 1 0 -1.708566 1.101852 1.653730 31 1 0 -3.678186 -0.260853 1.153938 32 1 0 -0.423662 1.569791 -1.994120 33 8 0 -1.624945 0.047769 -1.512820 34 8 0 0.257463 0.675219 -0.259864 35 8 0 -0.721511 3.154877 0.247279 36 1 0 -0.034140 2.698835 0.761386 37 8 0 -3.256539 2.383498 1.552043 38 1 0 -3.991772 2.555124 0.936433 39 6 0 -2.958051 -1.896164 -0.980696 40 8 0 -2.363367 -2.386323 -2.070875 41 8 0 -3.884360 -2.437319 -0.406021 42 6 0 -2.922232 -3.610843 -2.587774 43 1 0 -2.851554 -4.406147 -1.841065 44 1 0 -3.970320 -3.462698 -2.860372 45 1 0 -2.324429 -3.850531 -3.467177 46 6 0 2.620863 0.582400 -0.743721 47 6 0 3.554518 -0.880628 0.858824 48 6 0 2.764291 -1.973381 0.086274 49 6 0 1.315842 -1.517687 -0.149147 50 6 0 1.264048 -0.134195 -0.888662 51 1 0 3.346473 0.112820 -1.416424 52 1 0 2.737869 -2.871961 0.717374 53 1 0 0.815368 -2.274690 -0.761002 54 1 0 1.024898 -0.273237 -1.945069 55 1 0 3.460172 -1.019674 1.938822 56 8 0 3.050222 0.431960 0.616543 57 8 0 4.901283 -0.952575 0.461877 58 8 0 3.336457 -2.265149 -1.174019 59 1 0 4.217019 -2.642869 -0.996931 60 8 0 0.640123 -1.478288 1.102372 61 1 0 0.579232 -0.544178 1.359651 62 6 0 2.496291 2.041213 -1.153961 63 8 0 2.829462 2.913261 -0.193415 64 8 0 2.183829 2.341884 -2.287080 65 6 0 2.688997 4.309949 -0.553576 66 1 0 3.350184 4.554088 -1.388850 67 1 0 1.650998 4.510993 -0.826185 68 1 0 2.974391 4.862411 0.341860 69 6 0 7.186525 -1.506137 0.968332 70 6 0 7.446958 0.461975 -0.411102 71 6 0 6.690151 1.400001 0.562871 72 6 0 6.191253 0.648419 1.812154 73 6 0 5.900085 -0.825968 1.479628 74 1 0 7.733540 -1.904663 1.831233 75 1 0 5.825337 1.824376 0.035437 76 1 0 7.011216 0.666973 2.540859 77 1 0 5.558494 -1.340473 2.385466 78 1 0 6.762189 0.018443 -1.143018 79 8 0 8.094477 -0.596366 0.340182 80 8 0 8.433195 1.128631 -1.107097 81 1 0 8.909019 1.652821 -0.434331 82 8 0 7.558699 2.443526 1.006270 83 1 0 7.475075 3.185828 0.387920 84 8 0 5.103258 1.290947 2.434426 85 1 0 4.369009 1.348188 1.791296 86 6 0 6.904053 -2.698397 0.023806 87 8 0 7.734474 -2.756279 -1.024360 88 8 0 6.038038 -3.521849 0.220095 89 1 0 8.340185 -1.984984 -0.948489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1300407 0.0231019 0.0218021 Leave Link 202 at Sat Mar 29 18:00:19 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7777.6988991950 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 Sat Mar 29 18:00:19 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= 692 692 692 696 706 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:00:22 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 Sat Mar 29 18:00:22 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= -0.012195 -0.015410 0.011926 Rot= 0.999998 -0.001998 -0.000169 -0.000715 Ang= -0.24 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= -2856.87077342083 Leave Link 401 at Sat Mar 29 18:00:28 2014, MaxMem= 1048576000 cpu: 43.3 (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= -2856.89195725383 DIIS: error= 4.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.89195725383 IErMin= 1 ErrMin= 4.39D-03 ErrMax= 4.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-02 BMatP= 4.02D-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= 1.374 Goal= None Shift= 0.000 GapD= 1.374 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.94D-04 MaxDP=2.14D-02 OVMax= 3.32D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.94D-04 CP: 9.99D-01 E= -2856.96554383881 Delta-E= -0.073586584971 Rises=F Damp=F DIIS: error= 5.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96554383881 IErMin= 2 ErrMin= 5.23D-04 ErrMax= 5.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 4.02D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.23D-03 Coeff-Com: -0.423D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.421D-01 0.104D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=9.28D-05 MaxDP=6.07D-03 DE=-7.36D-02 OVMax= 1.51D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.90D-05 CP: 9.99D-01 1.07D+00 E= -2856.96488820313 Delta-E= 0.000655635675 Rises=F Damp=F DIIS: error= 7.56D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96554383881 IErMin= 2 ErrMin= 5.23D-04 ErrMax= 7.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-03 BMatP= 1.08D-03 IDIUse=3 WtCom= 2.67D-01 WtEn= 7.33D-01 Coeff-Com: -0.492D-01 0.662D+00 0.387D+00 Coeff-En: 0.000D+00 0.617D+00 0.383D+00 Coeff: -0.131D-01 0.629D+00 0.384D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=5.84D-05 MaxDP=5.11D-03 DE= 6.56D-04 OVMax= 1.21D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.30D-05 CP: 9.99D-01 1.08D+00 4.02D-01 E= -2856.96676611719 Delta-E= -0.001877914063 Rises=F Damp=F DIIS: error= 2.32D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96676611719 IErMin= 4 ErrMin= 2.32D-04 ErrMax= 2.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-05 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 Coeff-Com: -0.209D-01 0.238D+00 0.213D+00 0.570D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.209D-01 0.237D+00 0.213D+00 0.571D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=1.56D-03 DE=-1.88D-03 OVMax= 3.29D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.01D-05 CP: 9.99D-01 1.09D+00 4.69D-01 6.95D-01 E= -2856.96682940667 Delta-E= -0.000063289479 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96682940667 IErMin= 5 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-05 BMatP= 9.93D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.537D-02 0.454D-01 0.755D-01 0.384D+00 0.500D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.188D+00 0.812D+00 Coeff: -0.536D-02 0.453D-01 0.754D-01 0.384D+00 0.501D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=5.33D-06 MaxDP=5.74D-04 DE=-6.33D-05 OVMax= 1.17D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96658033791 Delta-E= 0.000249068766 Rises=F Damp=F DIIS: error= 7.78D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96658033791 IErMin= 1 ErrMin= 7.78D-05 ErrMax= 7.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-06 BMatP= 7.40D-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=5.33D-06 MaxDP=5.74D-04 DE= 2.49D-04 OVMax= 5.91D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.05D-05 CP: 1.00D+00 E= -2856.96658473385 Delta-E= -0.000004395939 Rises=F Damp=F DIIS: error= 4.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96658473385 IErMin= 2 ErrMin= 4.81D-05 ErrMax= 4.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 7.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D+00 0.670D+00 Coeff: 0.330D+00 0.670D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.48D-06 MaxDP=4.54D-04 DE=-4.40D-06 OVMax= 8.86D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.47D-06 CP: 1.00D+00 9.89D-01 E= -2856.96658424129 Delta-E= 0.000000492561 Rises=F Damp=F DIIS: error= 5.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96658473385 IErMin= 2 ErrMin= 4.81D-05 ErrMax= 5.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-06 BMatP= 2.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.957D-02 0.525D+00 0.465D+00 Coeff: 0.957D-02 0.525D+00 0.465D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=2.70D-04 DE= 4.93D-07 OVMax= 5.27D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.33D-07 CP: 1.00D+00 1.00D+00 4.95D-01 E= -2856.96658694856 Delta-E= -0.000002707278 Rises=F Damp=F DIIS: error= 7.24D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96658694856 IErMin= 4 ErrMin= 7.24D-06 ErrMax= 7.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-08 BMatP= 2.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-02 0.300D+00 0.283D+00 0.421D+00 Coeff: -0.468D-02 0.300D+00 0.283D+00 0.421D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.57D-07 MaxDP=2.85D-05 DE=-2.71D-06 OVMax= 5.06D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.62D-07 CP: 1.00D+00 1.00D+00 4.99D-01 4.99D-01 E= -2856.96658702536 Delta-E= -0.000000076792 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96658702536 IErMin= 5 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-09 BMatP= 9.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-02 0.141D+00 0.134D+00 0.237D+00 0.492D+00 Coeff: -0.306D-02 0.141D+00 0.134D+00 0.237D+00 0.492D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=7.84D-08 MaxDP=7.08D-06 DE=-7.68D-08 OVMax= 1.61D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.89D-08 CP: 1.00D+00 1.00D+00 4.97D-01 5.09D-01 6.88D-01 E= -2856.96658702810 Delta-E= -0.000000002741 Rises=F Damp=F DIIS: error= 3.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96658702810 IErMin= 6 ErrMin= 3.81D-07 ErrMax= 3.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-10 BMatP= 3.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.436D-01 0.414D-01 0.813D-01 0.252D+00 0.582D+00 Coeff: -0.113D-02 0.436D-01 0.414D-01 0.813D-01 0.252D+00 0.582D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=3.09D-06 DE=-2.74D-09 OVMax= 7.34D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 1.00D+00 4.97D-01 5.13D-01 7.37D-01 CP: 8.05D-01 E= -2856.96658702825 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96658702825 IErMin= 7 ErrMin= 2.23D-07 ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-11 BMatP= 2.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-03 0.199D-02 0.194D-02 0.879D-02 0.736D-01 0.383D+00 Coeff-Com: 0.531D+00 Coeff: -0.167D-03 0.199D-02 0.194D-02 0.879D-02 0.736D-01 0.383D+00 Coeff: 0.531D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.23D-06 DE=-1.55D-10 OVMax= 3.25D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.04D-09 CP: 1.00D+00 1.00D+00 4.97D-01 5.16D-01 7.45D-01 CP: 8.78D-01 6.31D-01 E= -2856.96658702815 Delta-E= 0.000000000104 Rises=F Damp=F DIIS: error= 7.62D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96658702825 IErMin= 8 ErrMin= 7.62D-08 ErrMax= 7.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-12 BMatP= 7.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-04-0.483D-02-0.456D-02-0.622D-02 0.801D-02 0.141D+00 Coeff-Com: 0.309D+00 0.558D+00 Coeff: 0.588D-04-0.483D-02-0.456D-02-0.622D-02 0.801D-02 0.141D+00 Coeff: 0.309D+00 0.558D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.63D-09 MaxDP=4.84D-07 DE= 1.04D-10 OVMax= 5.01D-07 SCF Done: E(RB3LYP) = -2856.96658703 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0086 KE= 2.832484730451D+03 PE=-2.224727142638D+04 EE= 8.780121209711D+03 Leave Link 502 at Sat Mar 29 18:03:49 2014, MaxMem= 1048576000 cpu: 1600.8 (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 Sat Mar 29 18:03:49 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 Sat Mar 29 18:03:49 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 Sat Mar 29 18:04:44 2014, MaxMem= 1048576000 cpu: 436.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.45603630D+00-4.72548163D-01-1.18447252D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645323 0.000498614 0.000252461 2 6 -0.001248878 0.000466117 0.004123340 3 6 -0.000034065 0.000048177 -0.000809246 4 6 -0.000142565 0.001352713 0.000868831 5 6 -0.000084342 -0.000230196 -0.000284787 6 1 -0.000417843 -0.001228687 -0.000215574 7 1 0.000738744 0.000322426 0.000321358 8 1 0.000075220 -0.000427796 -0.000461709 9 1 0.000486237 0.000017821 -0.001032718 10 8 0.000704382 -0.001918939 -0.002408256 11 8 0.000313392 -0.001240478 -0.000314654 12 8 0.001039265 0.000423186 0.001067074 13 1 -0.000779295 -0.000129262 0.000245402 14 8 -0.000128636 -0.000816613 -0.000685774 15 1 -0.000024685 -0.000300396 0.000150508 16 6 -0.000131483 -0.000913429 0.002036789 17 8 0.000276591 0.001579352 -0.000414065 18 8 -0.000568607 0.000406518 -0.000989648 19 6 -0.000474595 0.000560922 -0.000046443 20 1 0.000021160 -0.000196040 -0.000070297 21 1 -0.000064008 -0.000057282 -0.000490675 22 1 0.000360922 0.000325889 0.000118068 23 6 -0.001287769 0.000035916 -0.000405378 24 6 -0.000627352 0.000090041 -0.000124235 25 6 0.000935911 -0.000047646 0.000470014 26 6 -0.000270354 -0.000498955 -0.000963053 27 6 -0.000213786 0.000418722 0.001176094 28 1 -0.001422975 -0.000048979 0.000191695 29 1 0.000274616 -0.000186044 0.000288515 30 1 -0.000113366 0.000128033 -0.000278320 31 1 -0.000399012 0.000317893 0.000012890 32 1 0.000004907 0.000159709 0.000265441 33 8 0.000482093 -0.000156976 -0.001042404 34 8 0.002993942 0.001405946 -0.000094633 35 8 0.000937571 0.000691351 -0.000973905 36 1 0.000130913 0.000114495 -0.000530323 37 8 -0.000020400 0.000305898 0.000392732 38 1 -0.000109728 0.000032188 -0.000463058 39 6 0.002091692 -0.002329433 0.001658621 40 8 -0.000391338 0.000576913 -0.001069765 41 8 -0.000579157 0.001466931 -0.001287501 42 6 0.000197129 0.000073431 0.000153326 43 1 -0.000088790 0.000186767 -0.000200792 44 1 0.000255658 -0.000169681 0.000010037 45 1 -0.000230096 0.000073603 0.000249127 46 6 -0.004380727 -0.000251960 0.003593421 47 6 -0.000674863 0.000476066 0.000038115 48 6 -0.000092378 -0.000818991 0.000279195 49 6 0.000686788 -0.000621154 -0.001231519 50 6 -0.000626183 -0.000501418 0.000082748 51 1 -0.000568446 0.000537480 -0.000611238 52 1 -0.000019520 0.000499887 0.000140164 53 1 0.000447159 0.000428912 -0.000447546 54 1 0.000167372 0.000170151 0.000186563 55 1 0.000084480 -0.000152063 -0.000243432 56 8 -0.000311517 0.000298096 -0.000768000 57 8 0.001173731 -0.000191393 0.000554687 58 8 0.000443140 -0.000293118 0.000157444 59 1 -0.000081479 0.000030266 -0.000348320 60 8 0.001148103 -0.000196803 0.001503818 61 1 -0.000930707 0.000498271 -0.000233439 62 6 0.007456464 0.000116621 -0.003759239 63 8 -0.001882817 -0.000034551 0.000896741 64 8 -0.003520375 0.000605688 0.002145560 65 6 -0.000140036 -0.001629790 0.000625476 66 1 -0.000634935 -0.000219498 -0.000103261 67 1 -0.000008186 0.000435474 0.000267014 68 1 -0.000379865 -0.000012425 -0.000372465 69 6 0.000756179 -0.000606925 0.000038536 70 6 0.001420792 0.000623942 -0.000818138 71 6 -0.001624412 0.000159581 0.000630299 72 6 0.000507640 0.000240733 -0.000404769 73 6 -0.000070855 -0.000873526 0.000079162 74 1 -0.000410124 0.000014012 -0.000117951 75 1 0.000670295 -0.000520548 0.000049069 76 1 -0.000394233 0.000124226 -0.000498086 77 1 -0.000191252 0.000257178 -0.000356595 78 1 0.000366572 0.000020256 0.000295922 79 8 -0.000791892 -0.000347766 0.000020651 80 8 -0.000347760 -0.000523046 -0.000593313 81 1 -0.000389127 0.000496914 0.000254560 82 8 0.001706244 0.000107831 -0.001131398 83 1 -0.000699013 0.000144456 0.000967333 84 8 -0.001487042 -0.000155900 0.000477571 85 1 0.000630257 0.000189158 -0.000093443 86 6 -0.000611040 -0.001064229 0.000578948 87 8 0.000104822 0.000325503 -0.000420637 88 8 0.000431547 0.001223063 -0.000031401 89 1 -0.000045340 -0.000191405 0.000326088 ------------------------------------------------------------------- Cartesian Forces: Max 0.007456464 RMS 0.000992374 Leave Link 716 at Sat Mar 29 18:04:44 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 0.004576885 RMS 0.000831562 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 = .83156D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -5.80D-04 DEPred=-1.93D-03 R= 3.01D-01 Trust test= 3.01D-01 RLast= 4.19D-01 DXMaxT set to 7.14D-01 ITU= 0 0 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00315 0.00330 0.00379 0.00470 0.00490 Eigenvalues --- 0.00514 0.00530 0.00565 0.00624 0.00682 Eigenvalues --- 0.00774 0.00958 0.01024 0.01071 0.01131 Eigenvalues --- 0.01224 0.01263 0.01276 0.01307 0.01315 Eigenvalues --- 0.01347 0.01367 0.01398 0.01417 0.01443 Eigenvalues --- 0.01487 0.01509 0.01518 0.01563 0.01569 Eigenvalues --- 0.01591 0.01601 0.01608 0.01639 0.01715 Eigenvalues --- 0.01798 0.01864 0.01960 0.02139 0.02239 Eigenvalues --- 0.02264 0.02537 0.02675 0.02833 0.03065 Eigenvalues --- 0.03198 0.03345 0.03509 0.03792 0.04214 Eigenvalues --- 0.04304 0.04357 0.04405 0.04455 0.04511 Eigenvalues --- 0.04531 0.04599 0.04805 0.04828 0.04858 Eigenvalues --- 0.04903 0.04972 0.05004 0.05042 0.05133 Eigenvalues --- 0.05205 0.05245 0.05394 0.05467 0.05543 Eigenvalues --- 0.05711 0.05823 0.05912 0.05953 0.06212 Eigenvalues --- 0.06327 0.06409 0.06584 0.06599 0.06727 Eigenvalues --- 0.06783 0.06836 0.06976 0.07089 0.07117 Eigenvalues --- 0.07144 0.07193 0.07306 0.07400 0.07520 Eigenvalues --- 0.07693 0.08237 0.08513 0.08740 0.09243 Eigenvalues --- 0.09309 0.09434 0.09673 0.10030 0.10242 Eigenvalues --- 0.10308 0.10664 0.10703 0.10720 0.10768 Eigenvalues --- 0.11220 0.11281 0.11448 0.11655 0.12567 Eigenvalues --- 0.13015 0.14115 0.14588 0.15030 0.15841 Eigenvalues --- 0.15873 0.15968 0.15976 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16008 0.16028 0.16221 0.16427 Eigenvalues --- 0.16644 0.16760 0.16936 0.17357 0.17595 Eigenvalues --- 0.18298 0.18970 0.19165 0.19341 0.19408 Eigenvalues --- 0.19718 0.19855 0.20094 0.20182 0.20415 Eigenvalues --- 0.21080 0.21335 0.22587 0.23298 0.23628 Eigenvalues --- 0.24288 0.24763 0.24946 0.24981 0.24991 Eigenvalues --- 0.24993 0.25000 0.25000 0.25009 0.25174 Eigenvalues --- 0.25430 0.25842 0.25975 0.26137 0.26377 Eigenvalues --- 0.26569 0.27218 0.27414 0.27447 0.27509 Eigenvalues --- 0.27579 0.27856 0.27970 0.28244 0.28365 Eigenvalues --- 0.28472 0.29977 0.30309 0.30458 0.30551 Eigenvalues --- 0.30617 0.30669 0.30728 0.30745 0.30807 Eigenvalues --- 0.30848 0.30873 0.30903 0.30925 0.31039 Eigenvalues --- 0.31106 0.31141 0.31149 0.31187 0.31285 Eigenvalues --- 0.31559 0.31602 0.31680 0.31708 0.31775 Eigenvalues --- 0.31870 0.31914 0.31926 0.31941 0.31948 Eigenvalues --- 0.32255 0.32761 0.33693 0.33756 0.36033 Eigenvalues --- 0.38040 0.38230 0.38601 0.39755 0.40060 Eigenvalues --- 0.40743 0.40778 0.40853 0.41215 0.41334 Eigenvalues --- 0.41611 0.42037 0.42060 0.42191 0.42480 Eigenvalues --- 0.42786 0.42940 0.43469 0.43614 0.43859 Eigenvalues --- 0.44278 0.44657 0.44695 0.44885 0.46101 Eigenvalues --- 0.46471 0.49407 0.52028 0.52717 0.53175 Eigenvalues --- 0.53222 0.53268 0.53335 0.53400 0.53771 Eigenvalues --- 0.53906 0.53922 0.54001 0.54141 0.54346 Eigenvalues --- 0.54462 0.56925 0.88338 0.90002 0.90410 Eigenvalues --- 0.91429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-8.94785313D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 5.80D-04 SmlDif= 1.00D-05 RMS Error= 0.2846137404D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.67198 0.32802 Iteration 1 RMS(Cart)= 0.13118169 RMS(Int)= 0.00258810 Iteration 2 RMS(Cart)= 0.00878412 RMS(Int)= 0.00059443 Iteration 3 RMS(Cart)= 0.00002529 RMS(Int)= 0.00059434 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00059434 ITry= 1 IFail=0 DXMaxC= 8.42D-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 2.53855 0.00010 -0.00034 0.00050 0.00023 2.53877 R2 2.58830 -0.00015 0.00013 -0.00071 -0.00053 2.58777 R3 2.85477 -0.00034 -0.00068 0.00246 0.00178 2.85655 R4 2.89408 -0.00083 -0.00120 0.00118 -0.00010 2.89398 R5 2.06643 0.00042 0.00037 -0.00094 -0.00057 2.06586 R6 2.76038 -0.00192 -0.00200 0.00030 -0.00171 2.75868 R7 2.61984 -0.00023 -0.00256 0.00907 0.00651 2.62635 R8 2.90742 -0.00077 -0.00049 0.00021 -0.00031 2.90710 R9 2.06497 -0.00021 -0.00086 0.00225 0.00140 2.06636 R10 2.67366 0.00087 0.00018 0.00177 0.00195 2.67561 R11 2.85027 -0.00069 -0.00010 -0.00254 -0.00262 2.84765 R12 2.07860 -0.00034 -0.00029 -0.00081 -0.00110 2.07750 R13 2.70759 0.00113 -0.00006 0.00358 0.00352 2.71111 R14 2.05128 -0.00005 -0.00022 0.00074 0.00052 2.05180 R15 2.72048 -0.00158 -0.00169 0.00333 0.00164 2.72213 R16 1.83599 0.00049 0.00013 0.00059 0.00073 1.83671 R17 1.83301 0.00019 0.00013 -0.00006 0.00007 1.83308 R18 2.54745 -0.00201 -0.00027 -0.00490 -0.00517 2.54228 R19 2.28558 0.00014 -0.00015 -0.00063 -0.00079 2.28480 R20 2.72077 -0.00019 0.00024 -0.00255 -0.00231 2.71846 R21 2.05746 -0.00007 0.00050 -0.00099 -0.00049 2.05698 R22 2.06192 -0.00023 -0.00091 0.00207 0.00116 2.06307 R23 2.06855 -0.00032 -0.00019 -0.00067 -0.00086 2.06769 R24 2.89446 0.00081 -0.00368 0.02002 0.01626 2.91072 R25 2.08576 -0.00084 -0.00035 -0.00204 -0.00240 2.08336 R26 2.69280 0.00126 0.00003 0.00427 0.00427 2.69706 R27 2.88122 -0.00030 -0.00069 0.00355 0.00286 2.88408 R28 2.91485 -0.00182 -0.00039 -0.00513 -0.00544 2.90940 R29 2.06690 -0.00015 -0.00144 0.00266 0.00123 2.06813 R30 2.65844 0.00067 0.00005 0.00159 0.00163 2.66007 R31 2.69461 0.00070 -0.00068 0.00470 0.00402 2.69863 R32 2.92292 0.00022 0.00006 -0.00273 -0.00263 2.92028 R33 2.06829 -0.00044 -0.00089 0.00124 0.00035 2.06864 R34 2.67570 0.00071 0.00012 0.00056 0.00068 2.67638 R35 2.91627 0.00053 -0.00035 0.00365 0.00330 2.91957 R36 2.07432 -0.00031 -0.00070 0.00083 0.00013 2.07445 R37 2.65968 0.00026 0.00032 0.00003 0.00035 2.66003 R38 2.06297 0.00002 0.00008 -0.00050 -0.00042 2.06255 R39 2.71474 -0.00222 -0.00195 0.00199 0.00004 2.71478 R40 1.83679 -0.00024 -0.00017 0.00027 0.00010 1.83689 R41 1.84091 0.00038 -0.00027 0.00108 0.00081 1.84172 R42 2.52290 0.00031 0.00042 -0.00215 -0.00173 2.52118 R43 2.29984 -0.00082 -0.00004 -0.00160 -0.00164 2.29820 R44 2.72472 -0.00027 -0.00030 0.00052 0.00021 2.72494 R45 2.06584 -0.00028 -0.00061 0.00103 0.00042 2.06626 R46 2.06555 -0.00027 -0.00066 0.00125 0.00059 2.06615 R47 2.05986 -0.00034 -0.00075 0.00123 0.00048 2.06034 R48 2.91255 -0.00370 -0.00274 0.00578 0.00300 2.91555 R49 2.06970 -0.00023 0.00018 -0.00112 -0.00095 2.06875 R50 2.71049 -0.00132 0.00057 -0.00321 -0.00265 2.70783 R51 2.87335 -0.00070 -0.00018 0.00219 0.00201 2.87535 R52 2.93693 0.00022 -0.00040 -0.00103 -0.00142 2.93551 R53 2.06546 -0.00023 -0.00029 -0.00004 -0.00034 2.06512 R54 2.69636 0.00053 -0.00112 0.00209 0.00092 2.69728 R55 2.65674 0.00076 -0.00085 0.00560 0.00475 2.66150 R56 2.90372 0.00012 0.00100 -0.00244 -0.00137 2.90235 R57 2.07563 -0.00033 -0.00084 0.00101 0.00018 2.07581 R58 2.67304 0.00037 0.00097 -0.00240 -0.00143 2.67161 R59 2.96610 0.00021 0.00152 -0.00287 -0.00132 2.96477 R60 2.06827 -0.00025 -0.00140 0.00316 0.00176 2.07003 R61 2.68876 0.00102 -0.00027 0.00287 0.00260 2.69136 R62 2.06363 -0.00024 -0.00086 0.00209 0.00123 2.06486 R63 2.70531 -0.00089 -0.00086 0.00226 0.00140 2.70671 R64 1.84132 -0.00015 -0.00016 -0.00035 -0.00051 1.84081 R65 1.83455 0.00048 0.00019 0.00024 0.00044 1.83499 R66 2.53119 -0.00077 0.00010 0.00059 0.00069 2.53188 R67 2.29273 -0.00095 -0.00092 0.00068 -0.00024 2.29249 R68 2.73859 -0.00136 -0.00142 0.00285 0.00143 2.74002 R69 2.06530 -0.00035 -0.00058 0.00085 0.00027 2.06557 R70 2.06333 0.00002 0.00005 -0.00149 -0.00145 2.06189 R71 2.06012 -0.00041 -0.00083 0.00142 0.00058 2.06070 R72 2.91470 -0.00002 -0.00097 0.00316 0.00217 2.91688 R73 2.07237 -0.00030 -0.00090 0.00166 0.00075 2.07313 R74 2.70345 0.00032 0.00076 -0.00129 -0.00053 2.70292 R75 2.92352 -0.00048 -0.00009 -0.00060 -0.00069 2.92284 R76 2.92833 0.00060 0.00050 0.00237 0.00289 2.93122 R77 2.07124 -0.00043 -0.00073 0.00060 -0.00013 2.07111 R78 2.74095 0.00051 -0.00083 0.00279 0.00197 2.74291 R79 2.60584 -0.00037 0.00105 -0.00262 -0.00157 2.60427 R80 2.91194 -0.00001 -0.00013 0.00026 0.00013 2.91207 R81 2.07542 -0.00075 -0.00038 -0.00142 -0.00180 2.07361 R82 2.69902 0.00075 -0.00067 0.00280 0.00213 2.70115 R83 2.90869 -0.00001 -0.00080 0.00149 0.00068 2.90937 R84 2.07328 -0.00062 -0.00093 0.00061 -0.00032 2.07296 R85 2.66163 0.00085 0.00058 0.00041 0.00099 2.66262 R86 2.07177 -0.00036 -0.00074 0.00070 -0.00004 2.07173 R87 1.84556 0.00025 -0.00044 0.00198 0.00154 1.84709 R88 1.83251 -0.00045 0.00029 -0.00143 -0.00114 1.83137 R89 1.84770 -0.00040 0.00000 -0.00107 -0.00106 1.84663 R90 2.52941 0.00011 -0.00074 0.00303 0.00229 2.53171 R91 2.28851 -0.00115 -0.00044 -0.00088 -0.00132 2.28719 R92 1.85880 -0.00015 -0.00027 0.00135 0.00108 1.85989 A1 2.16490 0.00005 0.00063 0.00089 0.00138 2.16628 A2 2.11570 -0.00042 0.00155 -0.00252 -0.00100 2.11470 A3 2.00101 0.00035 -0.00231 0.00294 0.00059 2.00160 A4 1.94551 -0.00029 0.00068 -0.00887 -0.00833 1.93719 A5 1.89372 -0.00002 -0.00103 0.00928 0.00801 1.90172 A6 1.89172 -0.00137 0.00472 -0.02642 -0.02167 1.87005 A7 1.85546 0.00055 -0.00150 0.01914 0.01772 1.87318 A8 1.97900 0.00047 -0.00160 0.00343 0.00153 1.98053 A9 1.89609 0.00073 -0.00155 0.00536 0.00391 1.90000 A10 1.88206 0.00050 -0.00254 0.01724 0.01449 1.89656 A11 1.90781 -0.00031 0.00089 -0.01011 -0.00907 1.89874 A12 1.94974 -0.00062 0.00016 -0.00546 -0.00531 1.94444 A13 1.91331 -0.00040 -0.00032 -0.00909 -0.00932 1.90399 A14 1.95596 0.00006 -0.00040 0.00070 0.00040 1.95636 A15 1.85464 0.00075 0.00230 0.00567 0.00790 1.86254 A16 1.91324 -0.00024 -0.00127 0.00725 0.00586 1.91910 A17 1.88813 -0.00029 -0.00231 -0.00172 -0.00400 1.88412 A18 1.85037 0.00042 0.00137 -0.00018 0.00124 1.85161 A19 1.91393 0.00018 0.00008 -0.00029 -0.00011 1.91382 A20 1.97267 -0.00028 0.00037 -0.00424 -0.00389 1.96878 A21 1.92286 0.00021 0.00163 -0.00066 0.00094 1.92380 A22 2.12794 -0.00030 -0.00049 0.00152 0.00093 2.12887 A23 2.05782 0.00042 0.00065 0.00099 0.00169 2.05952 A24 2.09702 -0.00013 -0.00029 -0.00232 -0.00255 2.09447 A25 1.99555 0.00018 -0.00245 0.01377 0.01117 2.00672 A26 2.10235 0.00120 -0.00859 0.03451 0.02592 2.12827 A27 1.88187 -0.00020 -0.00054 -0.00019 -0.00073 1.88114 A28 1.88532 0.00007 0.00046 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A47 1.84829 -0.00034 -0.00134 0.01043 0.00908 1.85737 A48 1.83914 0.00021 0.00150 -0.00603 -0.00455 1.83460 A49 1.91149 -0.00033 0.00000 -0.00318 -0.00316 1.90832 A50 1.95257 0.00100 0.00109 0.00273 0.00384 1.95642 A51 1.94909 0.00014 -0.00142 0.00165 0.00016 1.94925 A52 1.87343 0.00033 -0.00167 0.00618 0.00454 1.87797 A53 1.93030 -0.00152 0.00115 -0.00664 -0.00547 1.92482 A54 1.88921 -0.00063 0.00024 -0.00453 -0.00424 1.88497 A55 1.96246 0.00189 0.00163 0.00677 0.00842 1.97088 A56 1.85413 -0.00027 -0.00005 -0.00366 -0.00372 1.85042 A57 1.92240 0.00038 -0.00150 0.00959 0.00806 1.93046 A58 1.90045 0.00006 0.00018 -0.00233 -0.00223 1.89822 A59 1.95787 -0.00050 0.00224 -0.00990 -0.00759 1.95028 A60 1.89327 -0.00007 -0.00135 0.00481 0.00348 1.89675 A61 1.93333 -0.00007 0.00063 -0.00309 -0.00245 1.93088 A62 1.85399 0.00020 -0.00028 0.00101 0.00072 1.85471 A63 1.97082 -0.00009 -0.00199 0.00533 0.00333 1.97416 A64 1.81351 -0.00005 0.00286 -0.00819 -0.00523 1.80828 A65 1.92503 -0.00034 0.00061 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0.00326 0.01777 0.02105 1.57312 D139 -0.49847 0.00019 0.00312 0.02128 0.02439 -0.47408 D140 -2.62972 0.00010 0.00265 0.02051 0.02314 -2.60657 D141 -0.48943 0.00052 0.00449 0.01960 0.02417 -0.46526 D142 -2.53997 0.00060 0.00435 0.02312 0.02751 -2.51246 D143 1.61197 0.00051 0.00388 0.02234 0.02626 1.63823 D144 -2.60707 -0.00034 0.00295 0.01164 0.01464 -2.59243 D145 1.62557 -0.00026 0.00281 0.01516 0.01798 1.64355 D146 -0.50568 -0.00035 0.00234 0.01438 0.01673 -0.48895 D147 -0.64287 0.00010 -0.00661 -0.00309 -0.00968 -0.65255 D148 -2.74817 0.00025 -0.00541 0.00009 -0.00526 -2.75343 D149 1.45842 0.00001 -0.00527 0.00115 -0.00409 1.45433 D150 -2.40920 -0.00007 -0.00044 0.00932 0.00881 -2.40039 D151 -0.28340 -0.00037 -0.00062 0.00272 0.00210 -0.28130 D152 1.72673 -0.00017 -0.00043 0.00285 0.00248 1.72920 D153 0.96775 0.00010 0.00025 -0.00415 -0.00393 0.96382 D154 3.06528 0.00005 0.00045 -0.01350 -0.01311 3.05218 D155 -1.19421 0.00027 0.00086 -0.01483 -0.01398 -1.20819 D156 3.01430 -0.00019 0.00087 -0.00976 -0.00889 3.00540 D157 -1.17135 -0.00024 0.00108 -0.01912 -0.01807 -1.18942 D158 0.85234 -0.00001 0.00148 -0.02045 -0.01895 0.83339 D159 -1.18180 -0.00002 0.00137 -0.01062 -0.00924 -1.19104 D160 0.91574 -0.00008 0.00157 -0.01997 -0.01842 0.89732 D161 2.93943 0.00015 0.00198 -0.02130 -0.01930 2.92014 D162 1.12049 0.00016 0.00342 -0.00452 -0.00107 1.11942 D163 -3.03648 -0.00026 0.00238 0.00218 0.00453 -3.03195 D164 -0.97984 0.00009 0.00269 -0.00126 0.00144 -0.97841 D165 -2.39033 0.00203 0.00672 -0.06396 -0.05729 -2.44762 D166 -0.33162 -0.00084 -0.00287 -0.02538 -0.02830 -0.35992 D167 1.78924 0.00000 0.00157 -0.04224 -0.04072 1.74852 D168 1.80756 0.00194 0.00888 -0.05902 -0.05015 1.75741 D169 -2.41691 -0.00093 -0.00072 -0.02044 -0.02116 -2.43807 D170 -0.29605 -0.00009 0.00372 -0.03730 -0.03358 -0.32963 D171 -0.26090 0.00145 0.00989 -0.06371 -0.05382 -0.31472 D172 1.79781 -0.00142 0.00030 -0.02513 -0.02483 1.77298 D173 -2.36451 -0.00058 0.00474 -0.04199 -0.03725 -2.40176 D174 1.80561 0.00044 -0.02388 0.06245 0.03852 1.84413 D175 -0.35015 0.00073 -0.02457 0.05318 0.02868 -0.32147 D176 -2.44185 0.00052 -0.02479 0.05700 0.03219 -2.40966 D177 2.72959 -0.00042 -0.00563 -0.00307 -0.00868 2.72091 D178 -1.44869 -0.00028 -0.00304 -0.01400 -0.01706 -1.46575 D179 0.66281 -0.00049 -0.00447 -0.01223 -0.01670 0.64610 D180 -3.11832 0.00403 0.02582 0.05306 0.07859 -3.03973 D181 0.08779 -0.00057 0.01140 -0.16305 -0.15137 -0.06358 D182 -1.08090 0.00066 -0.00543 0.04138 0.03596 -1.04494 D183 1.03406 0.00047 -0.00796 0.04944 0.04148 1.07554 D184 3.11694 0.00019 -0.00738 0.04640 0.03901 -3.12723 D185 -2.60982 -0.00001 0.00152 -0.02475 -0.02324 -2.63306 D186 1.54582 0.00024 0.00176 -0.01848 -0.01673 1.52909 D187 -0.54189 0.00002 0.00045 -0.01771 -0.01726 -0.55914 D188 1.64599 -0.00014 0.00048 -0.02703 -0.02655 1.61944 D189 -0.48156 0.00011 0.00072 -0.02076 -0.02003 -0.50159 D190 -2.56927 -0.00011 -0.00058 -0.01999 -0.02056 -2.58983 D191 -0.54490 -0.00015 0.00046 -0.01976 -0.01931 -0.56421 D192 -2.67245 0.00010 0.00070 -0.01350 -0.01280 -2.68525 D193 1.52303 -0.00011 -0.00061 -0.01272 -0.01333 1.50970 D194 -0.61870 -0.00011 0.00224 0.00989 0.01212 -0.60658 D195 -2.68004 -0.00006 0.00276 0.00509 0.00785 -2.67219 D196 1.60185 -0.00052 0.00118 0.00520 0.00639 1.60824 D197 2.43207 0.00006 0.00094 -0.00302 -0.00209 2.42998 D198 -0.73688 0.00035 0.00323 0.00682 0.01003 -0.72685 D199 -1.77154 -0.00026 -0.00110 0.00382 0.00272 -1.76882 D200 1.34269 0.00003 0.00119 0.01366 0.01485 1.35754 D201 0.20878 0.00021 0.00107 0.00298 0.00407 0.21284 D202 -2.96018 0.00050 0.00336 0.01282 0.01619 -2.94399 D203 1.57984 -0.00021 -0.00094 -0.00364 -0.00459 1.57525 D204 -0.51541 -0.00007 -0.00057 -0.00278 -0.00335 -0.51875 D205 -2.61948 -0.00006 -0.00069 -0.00496 -0.00565 -2.62513 D206 -0.52765 0.00029 -0.00099 -0.00006 -0.00105 -0.52870 D207 -2.62289 0.00043 -0.00062 0.00080 0.00019 -2.62270 D208 1.55622 0.00044 -0.00073 -0.00138 -0.00211 1.55411 D209 -2.59942 -0.00041 -0.00256 -0.00292 -0.00549 -2.60491 D210 1.58853 -0.00027 -0.00219 -0.00206 -0.00425 1.58428 D211 -0.51555 -0.00026 -0.00231 -0.00424 -0.00655 -0.52210 D212 1.16791 -0.00030 -0.00259 0.00086 -0.00174 1.16617 D213 -0.95888 -0.00013 -0.00230 0.00027 -0.00205 -0.96093 D214 -2.99226 -0.00014 -0.00107 -0.00020 -0.00128 -2.99355 D215 0.81034 -0.00034 0.01255 -0.02854 -0.01598 0.79436 D216 2.94732 -0.00031 0.01110 -0.02497 -0.01388 2.93345 D217 -1.28576 -0.00039 0.01037 -0.02577 -0.01541 -1.30117 D218 -0.51680 0.00001 0.00400 -0.00889 -0.00488 -0.52168 D219 1.52051 -0.00002 0.00242 -0.00045 0.00197 1.52248 D220 -2.73797 0.00018 0.00314 0.00027 0.00343 -2.73455 D221 1.57458 -0.00007 0.00280 -0.00750 -0.00469 1.56989 D222 -2.67129 -0.00009 0.00122 0.00095 0.00216 -2.66913 D223 -0.64659 0.00011 0.00194 0.00167 0.00362 -0.64297 D224 -2.62467 0.00022 0.00200 0.00030 0.00231 -2.62236 D225 -0.58736 0.00019 0.00042 0.00875 0.00916 -0.57820 D226 1.43734 0.00039 0.00114 0.00947 0.01062 1.44796 D227 1.57030 0.00052 -0.02747 0.09004 0.06257 1.63287 D228 -2.58356 0.00069 -0.02643 0.08689 0.06045 -2.52312 D229 -0.51511 0.00072 -0.02701 0.09013 0.06314 -0.45197 D230 -1.04233 -0.00034 -0.00602 0.02918 0.02314 -1.01919 D231 1.04460 -0.00009 -0.00400 0.02006 0.01605 1.06065 D232 3.13026 0.00001 -0.00370 0.02443 0.02071 -3.13222 D233 -3.07135 -0.00023 -0.00409 0.02211 0.01801 -3.05334 D234 -0.98442 0.00003 -0.00207 0.01299 0.01092 -0.97350 D235 1.10124 0.00012 -0.00178 0.01736 0.01558 1.11682 D236 1.17854 -0.00026 -0.00425 0.02250 0.01826 1.19680 D237 -3.01772 0.00000 -0.00223 0.01339 0.01118 -3.00654 D238 -0.93206 0.00009 -0.00194 0.01776 0.01584 -0.91622 D239 1.04319 -0.00024 0.00060 -0.02062 -0.02003 1.02315 D240 -1.15903 -0.00027 -0.00110 -0.00964 -0.01073 -1.16976 D241 3.07542 -0.00022 -0.00014 -0.01523 -0.01538 3.06004 D242 -0.01852 0.00036 0.00262 0.00799 0.01061 -0.00791 D243 -3.13306 0.00009 0.00038 -0.00172 -0.00134 -3.13440 Item Value Threshold Converged? Maximum Force 0.004577 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.841762 0.001800 NO RMS Displacement 0.133839 0.001200 NO Predicted change in Energy=-2.056343D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:04:44 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 -7.412303 -0.097280 0.792441 2 6 0 -5.532540 0.247184 -0.636672 3 6 0 -6.397280 1.228231 -1.433570 4 6 0 -7.817196 0.648380 -1.552738 5 6 0 -8.272658 0.124335 -0.215311 6 1 0 -5.971544 1.340225 -2.434513 7 1 0 -8.486718 1.456300 -1.880786 8 1 0 -9.327211 -0.061226 -0.035388 9 1 0 -5.563159 -0.751501 -1.080282 10 8 0 -6.065267 0.137624 0.718059 11 8 0 -4.253053 0.786220 -0.574104 12 8 0 -6.395536 2.515476 -0.843915 13 1 0 -6.715459 2.424066 0.069307 14 8 0 -7.745944 -0.374798 -2.555867 15 1 0 -8.577037 -0.874477 -2.532313 16 6 0 -7.893689 -0.590772 2.137705 17 8 0 -7.213669 -1.577649 2.748871 18 8 0 -8.875164 -0.118376 2.662474 19 6 0 -6.217452 -2.342222 2.047156 20 1 0 -5.285131 -1.789507 1.946533 21 1 0 -6.063882 -3.233767 2.658254 22 1 0 -6.571336 -2.634614 1.053935 23 6 0 -2.262235 -0.700263 -0.446525 24 6 0 -0.832741 1.083448 -1.114486 25 6 0 -1.664606 2.129994 -0.350891 26 6 0 -2.479323 1.486997 0.794050 27 6 0 -3.236984 0.239236 0.288111 28 1 0 -1.523817 -1.046187 0.295440 29 1 0 -2.370283 2.573710 -1.060436 30 1 0 -1.788307 1.179966 1.589846 31 1 0 -3.704378 -0.270090 1.132744 32 1 0 -0.430347 1.502493 -2.041958 33 8 0 -1.591158 -0.032820 -1.514768 34 8 0 0.246294 0.718783 -0.253071 35 8 0 -0.835137 3.189908 0.090030 36 1 0 -0.134770 2.789057 0.631941 37 8 0 -3.371255 2.405518 1.379018 38 1 0 -4.092485 2.521283 0.733832 39 6 0 -2.898345 -1.977344 -0.988442 40 8 0 -2.242536 -2.471664 -2.039878 41 8 0 -3.843437 -2.528248 -0.457086 42 6 0 -2.745593 -3.718425 -2.561232 43 1 0 -2.692798 -4.499882 -1.798277 44 1 0 -3.782437 -3.601042 -2.887743 45 1 0 -2.099746 -3.957897 -3.406371 46 6 0 2.643523 0.660830 -0.660375 47 6 0 3.597117 -0.874605 0.871369 48 6 0 2.786003 -1.939760 0.083583 49 6 0 1.342938 -1.462786 -0.137571 50 6 0 1.294410 -0.064119 -0.846649 51 1 0 3.361301 0.235556 -1.369165 52 1 0 2.749067 -2.846006 0.703252 53 1 0 0.838856 -2.199497 -0.772463 54 1 0 1.088290 -0.194844 -1.911716 55 1 0 3.521667 -1.048348 1.947643 56 8 0 3.094087 0.447817 0.683087 57 8 0 4.939074 -0.947224 0.450087 58 8 0 3.343984 -2.221751 -1.184424 59 1 0 4.218886 -2.616968 -1.019361 60 8 0 0.672683 -1.457599 1.119051 61 1 0 0.589766 -0.529036 1.390719 62 6 0 2.528348 2.141529 -0.991200 63 8 0 2.836862 2.945487 0.035236 64 8 0 2.032259 2.507980 -2.035853 65 6 0 2.615689 4.360707 -0.189733 66 1 0 3.217124 4.704385 -1.035265 67 1 0 1.556729 4.541332 -0.380744 68 1 0 2.932739 4.845250 0.734300 69 6 0 7.226392 -1.557949 0.872361 70 6 0 7.447501 0.430193 -0.488458 71 6 0 6.752819 1.360282 0.540310 72 6 0 6.303416 0.591743 1.798116 73 6 0 5.968711 -0.868361 1.442659 74 1 0 7.806000 -1.973028 1.706200 75 1 0 5.869902 1.806648 0.065649 76 1 0 7.154943 0.583585 2.489609 77 1 0 5.642502 -1.394807 2.347282 78 1 0 6.723207 0.005972 -1.193170 79 8 0 8.114734 -0.650647 0.213968 80 8 0 8.403191 1.098809 -1.222507 81 1 0 8.909939 1.617896 -0.567418 82 8 0 7.666705 2.377863 0.955624 83 1 0 7.529586 3.155200 0.393365 84 8 0 5.253701 1.233640 2.484658 85 1 0 4.498055 1.327038 1.872133 86 6 0 6.890541 -2.732940 -0.075731 87 8 0 7.677709 -2.785215 -1.158545 88 8 0 6.015128 -3.540410 0.139994 89 1 0 8.304599 -2.029040 -1.096299 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1298330 0.0228691 0.0215682 Leave Link 202 at Sat Mar 29 18:04:44 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 7758.8485638191 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 Sat Mar 29 18:04:44 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= 1.10D-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= 698 698 702 702 708 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:04:47 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 Sat Mar 29 18:04:47 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= -0.007490 -0.002728 -0.016394 Rot= 1.000000 0.000787 -0.000030 0.000340 Ang= 0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.87056354522 Leave Link 401 at Sat Mar 29 18:04:52 2014, MaxMem= 1048576000 cpu: 43.3 (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= -2856.89267308735 DIIS: error= 4.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.89267308735 IErMin= 1 ErrMin= 4.94D-03 ErrMax= 4.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-02 BMatP= 3.99D-02 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.94D-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=4.18D-04 MaxDP=3.92D-02 OVMax= 4.27D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.18D-04 CP: 9.99D-01 E= -2856.96424279868 Delta-E= -0.071569711326 Rises=F Damp=F DIIS: error= 8.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96424279868 IErMin= 2 ErrMin= 8.08D-04 ErrMax= 8.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-03 BMatP= 3.99D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.08D-03 Coeff-Com: -0.422D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.419D-01 0.104D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=8.89D-05 MaxDP=1.20D-02 DE=-7.16D-02 OVMax= 1.18D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.59D-05 CP: 9.99D-01 1.05D+00 E= -2856.96343686518 Delta-E= 0.000805933498 Rises=F Damp=F DIIS: error= 1.89D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96424279868 IErMin= 2 ErrMin= 8.08D-04 ErrMax= 1.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-03 BMatP= 1.09D-03 IDIUse=3 WtCom= 1.87D-01 WtEn= 8.13D-01 Coeff-Com: -0.490D-01 0.673D+00 0.376D+00 Coeff-En: 0.000D+00 0.635D+00 0.365D+00 Coeff: -0.917D-02 0.642D+00 0.367D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.68D-05 MaxDP=9.77D-03 DE= 8.06D-04 OVMax= 9.62D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.39D-05 CP: 9.99D-01 1.07D+00 4.07D-01 E= -2856.96546042758 Delta-E= -0.002023562400 Rises=F Damp=F DIIS: error= 3.50D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96546042758 IErMin= 4 ErrMin= 3.50D-04 ErrMax= 3.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.09D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.50D-03 Coeff-Com: -0.202D-01 0.225D+00 0.205D+00 0.590D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.201D-01 0.224D+00 0.204D+00 0.592D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=2.32D-03 DE=-2.02D-03 OVMax= 2.68D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.03D-05 CP: 9.99D-01 1.08D+00 4.68D-01 7.03D-01 E= -2856.96552964393 Delta-E= -0.000069216343 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96552964393 IErMin= 5 ErrMin= 1.52D-04 ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 1.10D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: -0.600D-02 0.506D-01 0.790D-01 0.381D+00 0.495D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.158D+00 0.842D+00 Coeff: -0.599D-02 0.505D-01 0.789D-01 0.381D+00 0.495D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.34D-06 MaxDP=7.43D-04 DE=-6.92D-05 OVMax= 9.45D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96536535938 Delta-E= 0.000164284549 Rises=F Damp=F DIIS: error= 7.68D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96536535938 IErMin= 1 ErrMin= 7.68D-05 ErrMax= 7.68D-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= 0.210 Goal= None Shift= 0.000 RMSDP=5.34D-06 MaxDP=7.43D-04 DE= 1.64D-04 OVMax= 4.57D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.13D-05 CP: 1.00D+00 E= -2856.96537013702 Delta-E= -0.000004777647 Rises=F Damp=F DIIS: error= 5.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96537013702 IErMin= 2 ErrMin= 5.60D-05 ErrMax= 5.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-06 BMatP= 7.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D+00 0.684D+00 Coeff: 0.316D+00 0.684D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=4.59D-04 DE=-4.78D-06 OVMax= 6.28D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.50D-06 CP: 1.00D+00 9.93D-01 E= -2856.96536961904 Delta-E= 0.000000517986 Rises=F Damp=F DIIS: error= 6.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96537013702 IErMin= 2 ErrMin= 5.60D-05 ErrMax= 6.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-06 BMatP= 2.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.727D-02 0.527D+00 0.466D+00 Coeff: 0.727D-02 0.527D+00 0.466D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=2.80D-04 DE= 5.18D-07 OVMax= 3.90D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.96D-07 CP: 1.00D+00 1.01D+00 4.84D-01 E= -2856.96537223229 Delta-E= -0.000002613253 Rises=F Damp=F DIIS: error= 9.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96537223229 IErMin= 4 ErrMin= 9.61D-06 ErrMax= 9.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 2.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-02 0.309D+00 0.290D+00 0.406D+00 Coeff: -0.472D-02 0.309D+00 0.290D+00 0.406D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.51D-07 MaxDP=6.14D-05 DE=-2.61D-06 OVMax= 5.38D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 1.01D+00 4.91D-01 4.87D-01 E= -2856.96537230934 Delta-E= -0.000000077047 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96537230934 IErMin= 5 ErrMin= 2.11D-06 ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-09 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-02 0.138D+00 0.130D+00 0.226D+00 0.509D+00 Coeff: -0.302D-02 0.138D+00 0.130D+00 0.226D+00 0.509D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=7.50D-08 MaxDP=8.95D-06 DE=-7.70D-08 OVMax= 1.08D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.02D-08 CP: 1.00D+00 1.01D+00 4.91D-01 4.90D-01 7.34D-01 E= -2856.96537231171 Delta-E= -0.000000002377 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96537231171 IErMin= 6 ErrMin= 3.98D-07 ErrMax= 3.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 3.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02 0.399D-01 0.379D-01 0.763D-01 0.258D+00 0.589D+00 Coeff: -0.110D-02 0.399D-01 0.379D-01 0.763D-01 0.258D+00 0.589D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=3.01D-06 DE=-2.38D-09 OVMax= 6.72D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 1.00D+00 1.01D+00 4.91D-01 5.01D-01 7.74D-01 CP: 8.07D-01 E= -2856.96537231184 Delta-E= -0.000000000127 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96537231184 IErMin= 7 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-11 BMatP= 2.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-03 0.961D-03 0.924D-03 0.824D-02 0.708D-01 0.350D+00 Coeff-Com: 0.569D+00 Coeff: -0.153D-03 0.961D-03 0.924D-03 0.824D-02 0.708D-01 0.350D+00 Coeff: 0.569D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.44D-06 DE=-1.27D-10 OVMax= 3.76D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.59D-09 CP: 1.00D+00 1.01D+00 4.91D-01 5.03D-01 7.83D-01 CP: 8.73D-01 6.78D-01 E= -2856.96537231180 Delta-E= 0.000000000044 Rises=F Damp=F DIIS: error= 8.83D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.96537231184 IErMin= 8 ErrMin= 8.83D-08 ErrMax= 8.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-12 BMatP= 5.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.777D-04-0.556D-02-0.526D-02-0.710D-02 0.193D-02 0.114D+00 Coeff-Com: 0.345D+00 0.557D+00 Coeff: 0.777D-04-0.556D-02-0.526D-02-0.710D-02 0.193D-02 0.114D+00 Coeff: 0.345D+00 0.557D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.03D-09 MaxDP=3.88D-07 DE= 4.37D-11 OVMax= 9.45D-07 SCF Done: E(RB3LYP) = -2856.96537231 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0087 KE= 2.832414238219D+03 PE=-2.220970013992D+04 EE= 8.761471965571D+03 Leave Link 502 at Sat Mar 29 18:08:13 2014, MaxMem= 1048576000 cpu: 1596.1 (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 Sat Mar 29 18:08:13 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 Sat Mar 29 18:08:13 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 Sat Mar 29 18:09:08 2014, MaxMem= 1048576000 cpu: 432.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.55943829D+00-3.95945611D-01-9.98072428D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000400684 -0.000630854 -0.000538640 2 6 0.000422737 0.003037615 0.003089007 3 6 -0.000744168 -0.000339241 -0.001093815 4 6 0.000660970 -0.000348806 0.000415130 5 6 -0.000202104 0.000349445 0.000219382 6 1 -0.000401905 0.000149696 0.000613719 7 1 0.000389389 0.000437403 -0.000054629 8 1 0.000285331 0.000113139 0.000053411 9 1 0.000789521 -0.001600337 0.000884375 10 8 0.001601088 0.000721200 -0.003683795 11 8 0.000658347 -0.002636059 -0.001734354 12 8 0.000219513 0.000456657 0.001020490 13 1 -0.000877928 0.000017674 -0.000035144 14 8 0.000069929 0.000081840 0.000159005 15 1 0.000001945 -0.000348936 0.000065067 16 6 0.000044813 0.001508284 0.000700783 17 8 0.001872253 0.000724728 -0.000726076 18 8 -0.001457784 0.000341940 -0.000937169 19 6 0.000205379 -0.003057667 0.000592614 20 1 0.000182540 -0.000527729 0.000882066 21 1 -0.000221418 0.000161483 -0.000671466 22 1 0.000428359 -0.000341882 0.000201955 23 6 -0.001519496 0.001511632 -0.000576840 24 6 -0.000350898 -0.000170639 -0.001614687 25 6 0.001765466 -0.000267897 -0.000576001 26 6 0.000920379 0.000921074 0.000677272 27 6 -0.001921959 -0.001114174 -0.002511567 28 1 0.000175562 0.000383840 0.000229007 29 1 0.000555423 -0.000586353 -0.000188950 30 1 -0.000216118 -0.000335508 -0.000258715 31 1 0.000627147 -0.000985379 0.000175108 32 1 0.000123146 0.000095203 0.001065330 33 8 0.000106463 0.000590278 0.001108496 34 8 0.002557544 0.000511520 0.000568095 35 8 -0.000069269 0.000697357 0.001433930 36 1 -0.000487112 -0.000536582 -0.000544083 37 8 -0.000481439 -0.000319580 0.000987170 38 1 0.000157623 0.000125465 -0.000526754 39 6 -0.000942159 -0.000995676 0.002753632 40 8 0.001224711 -0.000020471 -0.001909503 41 8 -0.002126572 0.001775952 0.000758109 42 6 -0.000120701 0.000322124 0.000240276 43 1 -0.000113030 0.000368741 -0.000231864 44 1 0.000418636 -0.000197213 0.000179544 45 1 -0.000256292 0.000176357 0.000398996 46 6 0.004409855 -0.000224059 0.000365065 47 6 0.000380110 0.000768051 0.000836586 48 6 -0.000149917 -0.000829972 -0.000432786 49 6 0.000625545 -0.001478697 -0.000982842 50 6 -0.002674833 0.000676175 -0.000602600 51 1 0.000495417 -0.002435006 -0.000167718 52 1 -0.000157426 0.000194381 -0.000237004 53 1 0.000160065 0.000773796 0.000298024 54 1 0.001332298 0.000256486 0.000472937 55 1 0.000071144 0.000190827 0.000036990 56 8 0.001344513 -0.000732457 -0.000469138 57 8 0.000202675 0.000518759 -0.000072431 58 8 0.000614613 0.000386289 -0.000063550 59 1 0.000053341 -0.000073506 -0.000435858 60 8 0.000837430 0.001798690 0.000771652 61 1 -0.001018305 0.000209794 -0.000333408 62 6 -0.023903033 -0.001198553 0.006789191 63 8 0.006618766 0.001774040 -0.001738606 64 8 0.009594910 0.001447366 -0.002768914 65 6 0.001129726 -0.002088742 0.000803576 66 1 -0.001206733 0.000390425 0.000015383 67 1 -0.000722592 -0.000185092 -0.001172191 68 1 -0.000003022 -0.000079538 -0.000525485 69 6 0.000273928 -0.000863254 -0.000259240 70 6 0.000400805 0.000134050 -0.001139131 71 6 0.000074119 -0.000343331 0.000967108 72 6 -0.000437443 -0.000429966 -0.000844485 73 6 0.000071095 -0.000636368 0.000129594 74 1 -0.000727841 0.000292081 -0.000027011 75 1 0.000593953 0.000127460 -0.000215468 76 1 -0.000357161 -0.000143138 -0.000655158 77 1 -0.000035494 -0.000090805 -0.000553995 78 1 0.000137027 0.000169263 0.000623530 79 8 0.000238387 0.000669334 0.000286427 80 8 0.000309150 -0.000690529 0.000296157 81 1 -0.000759818 0.000301450 -0.000029757 82 8 0.000851578 0.000323278 -0.000847053 83 1 -0.000546250 0.000202577 0.000700350 84 8 -0.001613792 0.000441095 -0.000082170 85 1 -0.000011224 -0.000031915 -0.000084703 86 6 0.000350805 0.001270578 -0.000388978 87 8 -0.000090634 -0.000616674 0.000075194 88 8 0.000045847 -0.000078573 -0.000186948 89 1 -0.001156134 -0.000285735 0.000790947 ------------------------------------------------------------------- Cartesian Forces: Max 0.023903033 RMS 0.001931676 Leave Link 716 at Sat Mar 29 18:09:08 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. Internal Forces: Max 0.009083028 RMS 0.001318939 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 = .13189D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 11 10 DE= 1.21D-03 DEPred=-2.06D-03 R=-5.91D-01 Trust test=-5.91D-01 RLast= 5.81D-01 DXMaxT set to 3.57D-01 ITU= -1 0 0 -1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61398. Iteration 1 RMS(Cart)= 0.08338027 RMS(Int)= 0.00102656 Iteration 2 RMS(Cart)= 0.00325685 RMS(Int)= 0.00014241 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00014241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014241 ITry= 1 IFail=0 DXMaxC= 5.24D-01 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53877 -0.00040 -0.00014 0.00000 -0.00015 2.53862 R2 2.58777 -0.00077 0.00033 0.00000 0.00031 2.58808 R3 2.85655 0.00008 -0.00109 0.00000 -0.00109 2.85546 R4 2.89398 0.00006 0.00006 0.00000 0.00008 2.89406 R5 2.06586 0.00108 0.00035 0.00000 0.00035 2.06621 R6 2.75868 -0.00395 0.00105 0.00000 0.00105 2.75972 R7 2.62635 -0.00377 -0.00400 0.00000 -0.00400 2.62236 R8 2.90710 -0.00145 0.00019 0.00000 0.00020 2.90730 R9 2.06636 -0.00070 -0.00086 0.00000 -0.00086 2.06550 R10 2.67561 0.00084 -0.00120 0.00000 -0.00120 2.67442 R11 2.84765 -0.00078 0.00161 0.00000 0.00161 2.84925 R12 2.07750 0.00010 0.00067 0.00000 0.00067 2.07818 R13 2.71111 0.00004 -0.00216 0.00000 -0.00216 2.70895 R14 2.05180 -0.00029 -0.00032 0.00000 -0.00032 2.05148 R15 2.72213 -0.00336 -0.00101 0.00000 -0.00101 2.72112 R16 1.83671 0.00026 -0.00045 0.00000 -0.00045 1.83627 R17 1.83308 0.00018 -0.00004 0.00000 -0.00004 1.83304 R18 2.54228 0.00361 0.00318 0.00000 0.00318 2.54545 R19 2.28480 0.00091 0.00048 0.00000 0.00048 2.28528 R20 2.71846 0.00194 0.00142 0.00000 0.00142 2.71988 R21 2.05698 -0.00019 0.00030 0.00000 0.00030 2.05727 R22 2.06307 -0.00054 -0.00071 0.00000 -0.00071 2.06236 R23 2.06769 -0.00023 0.00053 0.00000 0.00053 2.06821 R24 2.91072 -0.00598 -0.00998 0.00000 -0.00996 2.90076 R25 2.08336 0.00015 0.00147 0.00000 0.00147 2.08483 R26 2.69706 -0.00033 -0.00262 0.00000 -0.00261 2.69445 R27 2.88408 -0.00118 -0.00175 0.00000 -0.00175 2.88232 R28 2.90940 -0.00061 0.00334 0.00000 0.00332 2.91273 R29 2.06813 -0.00082 -0.00075 0.00000 -0.00075 2.06737 R30 2.66007 -0.00025 -0.00100 0.00000 -0.00100 2.65907 R31 2.69863 -0.00171 -0.00247 0.00000 -0.00247 2.69616 R32 2.92028 0.00017 0.00162 0.00000 0.00161 2.92189 R33 2.06864 -0.00047 -0.00021 0.00000 -0.00021 2.06843 R34 2.67638 0.00007 -0.00042 0.00000 -0.00042 2.67596 R35 2.91957 0.00025 -0.00203 0.00000 -0.00203 2.91754 R36 2.07445 -0.00023 -0.00008 0.00000 -0.00008 2.07437 R37 2.66003 0.00027 -0.00021 0.00000 -0.00021 2.65981 R38 2.06255 0.00033 0.00026 0.00000 0.00026 2.06281 R39 2.71478 -0.00265 -0.00003 0.00000 -0.00003 2.71475 R40 1.83689 -0.00043 -0.00006 0.00000 -0.00006 1.83683 R41 1.84172 0.00025 -0.00050 0.00000 -0.00050 1.84122 R42 2.52118 0.00139 0.00106 0.00000 0.00106 2.52224 R43 2.29820 0.00118 0.00101 0.00000 0.00101 2.29921 R44 2.72494 -0.00077 -0.00013 0.00000 -0.00013 2.72481 R45 2.06626 -0.00044 -0.00026 0.00000 -0.00026 2.06600 R46 2.06615 -0.00047 -0.00037 0.00000 -0.00037 2.06578 R47 2.06034 -0.00050 -0.00030 0.00000 -0.00030 2.06005 R48 2.91555 -0.00459 -0.00184 0.00000 -0.00183 2.91371 R49 2.06875 0.00138 0.00058 0.00000 0.00058 2.06933 R50 2.70783 -0.00184 0.00163 0.00000 0.00163 2.70947 R51 2.87535 0.00040 -0.00123 0.00000 -0.00123 2.87412 R52 2.93551 0.00052 0.00087 0.00000 0.00087 2.93638 R53 2.06512 0.00000 0.00021 0.00000 0.00021 2.06533 R54 2.69728 -0.00166 -0.00057 0.00000 -0.00056 2.69672 R55 2.66150 -0.00165 -0.00292 0.00000 -0.00292 2.65858 R56 2.90235 0.00027 0.00084 0.00000 0.00083 2.90318 R57 2.07581 -0.00029 -0.00011 0.00000 -0.00011 2.07570 R58 2.67161 0.00065 0.00088 0.00000 0.00088 2.67249 R59 2.96477 -0.00141 0.00081 0.00000 0.00081 2.96558 R60 2.07003 -0.00077 -0.00108 0.00000 -0.00108 2.06895 R61 2.69136 0.00048 -0.00160 0.00000 -0.00160 2.68977 R62 2.06486 -0.00074 -0.00076 0.00000 -0.00076 2.06410 R63 2.70671 -0.00272 -0.00086 0.00000 -0.00086 2.70585 R64 1.84081 0.00000 0.00031 0.00000 0.00031 1.84112 R65 1.83499 0.00019 -0.00027 0.00000 -0.00027 1.83472 R66 2.53188 -0.00075 -0.00042 0.00000 -0.00042 2.53146 R67 2.29249 -0.00110 0.00014 0.00000 0.00014 2.29263 R68 2.74002 -0.00166 -0.00088 0.00000 -0.00088 2.73915 R69 2.06557 -0.00056 -0.00016 0.00000 -0.00016 2.06541 R70 2.06189 0.00088 0.00089 0.00000 0.00089 2.06277 R71 2.06070 -0.00048 -0.00036 0.00000 -0.00036 2.06035 R72 2.91688 -0.00111 -0.00134 0.00000 -0.00133 2.91555 R73 2.07313 -0.00052 -0.00046 0.00000 -0.00046 2.07266 R74 2.70292 0.00080 0.00032 0.00000 0.00032 2.70325 R75 2.92284 -0.00021 0.00042 0.00000 0.00042 2.92326 R76 2.93122 0.00027 -0.00177 0.00000 -0.00178 2.92944 R77 2.07111 -0.00056 0.00008 0.00000 0.00008 2.07119 R78 2.74291 0.00024 -0.00121 0.00000 -0.00121 2.74171 R79 2.60427 -0.00064 0.00096 0.00000 0.00096 2.60523 R80 2.91207 -0.00020 -0.00008 0.00000 -0.00008 2.91199 R81 2.07361 -0.00033 0.00111 0.00000 0.00111 2.07472 R82 2.70115 0.00053 -0.00131 0.00000 -0.00131 2.69984 R83 2.90937 -0.00082 -0.00042 0.00000 -0.00041 2.90895 R84 2.07296 -0.00069 0.00019 0.00000 0.00019 2.07315 R85 2.66262 0.00132 -0.00061 0.00000 -0.00061 2.66201 R86 2.07173 -0.00040 0.00002 0.00000 0.00002 2.07175 R87 1.84709 -0.00025 -0.00094 0.00000 -0.00094 1.84615 R88 1.83137 -0.00017 0.00070 0.00000 0.00070 1.83207 R89 1.84663 0.00006 0.00065 0.00000 0.00065 1.84729 R90 2.53171 -0.00139 -0.00141 0.00000 -0.00141 2.53030 R91 2.28719 -0.00002 0.00081 0.00000 0.00081 2.28800 R92 1.85989 -0.00090 -0.00067 0.00000 -0.00067 1.85922 A1 2.16628 -0.00011 -0.00085 0.00000 -0.00081 2.16547 A2 2.11470 -0.00188 0.00062 0.00000 0.00062 2.11532 A3 2.00160 0.00197 -0.00036 0.00000 -0.00036 2.00124 A4 1.93719 0.00115 0.00511 0.00000 0.00515 1.94233 A5 1.90172 0.00060 -0.00492 0.00000 -0.00485 1.89687 A6 1.87005 0.00172 0.01330 0.00000 0.01329 1.88334 A7 1.87318 -0.00094 -0.01088 0.00000 -0.01090 1.86228 A8 1.98053 -0.00150 -0.00094 0.00000 -0.00087 1.97967 A9 1.90000 -0.00101 -0.00240 0.00000 -0.00242 1.89757 A10 1.89656 -0.00020 -0.00890 0.00000 -0.00885 1.88771 A11 1.89874 0.00018 0.00557 0.00000 0.00553 1.90427 A12 1.94444 0.00008 0.00326 0.00000 0.00326 1.94770 A13 1.90399 -0.00002 0.00572 0.00000 0.00570 1.90969 A14 1.95636 -0.00026 -0.00024 0.00000 -0.00027 1.95609 A15 1.86254 0.00023 -0.00485 0.00000 -0.00484 1.85771 A16 1.91910 -0.00025 -0.00360 0.00000 -0.00357 1.91553 A17 1.88412 -0.00044 0.00246 0.00000 0.00245 1.88658 A18 1.85161 0.00035 -0.00076 0.00000 -0.00078 1.85083 A19 1.91382 0.00040 0.00007 0.00000 0.00005 1.91386 A20 1.96878 -0.00027 0.00239 0.00000 0.00240 1.97118 A21 1.92380 0.00019 -0.00058 0.00000 -0.00057 1.92323 A22 2.12887 -0.00010 -0.00057 0.00000 -0.00054 2.12833 A23 2.05952 -0.00002 -0.00104 0.00000 -0.00105 2.05846 A24 2.09447 0.00013 0.00156 0.00000 0.00155 2.09602 A25 2.00672 0.00008 -0.00686 0.00000 -0.00682 1.99990 A26 2.12827 -0.00803 -0.01591 0.00000 -0.01591 2.11236 A27 1.88114 -0.00015 0.00045 0.00000 0.00045 1.88159 A28 1.88373 0.00029 0.00098 0.00000 0.00098 1.88471 A29 2.07465 0.00485 0.00398 0.00000 0.00398 2.07864 A30 2.11440 -0.00369 -0.00158 0.00000 -0.00157 2.11282 A31 2.09412 -0.00117 -0.00242 0.00000 -0.00242 2.09170 A32 2.11569 0.00908 0.00985 0.00000 0.00985 2.12555 A33 1.94805 0.00004 0.00063 0.00000 0.00063 1.94868 A34 1.83216 -0.00008 -0.00143 0.00000 -0.00143 1.83074 A35 1.93996 0.00089 -0.00018 0.00000 -0.00018 1.93979 A36 1.92402 -0.00050 -0.00075 0.00000 -0.00075 1.92328 A37 1.90583 0.00026 0.00204 0.00000 0.00204 1.90786 A38 1.91280 -0.00065 -0.00050 0.00000 -0.00050 1.91230 A39 1.86948 0.00053 0.00469 0.00000 0.00469 1.87417 A40 1.94905 0.00091 -0.00381 0.00000 -0.00377 1.94528 A41 1.99982 -0.00536 -0.01147 0.00000 -0.01152 1.98830 A42 1.91297 -0.00068 -0.00366 0.00000 -0.00368 1.90929 A43 1.82924 0.00156 0.00140 0.00000 0.00141 1.83065 A44 1.89814 0.00309 0.01302 0.00000 0.01301 1.91115 A45 1.93768 0.00020 0.00204 0.00000 0.00204 1.93971 A46 1.97031 -0.00033 0.00138 0.00000 0.00141 1.97172 A47 1.85737 -0.00135 -0.00557 0.00000 -0.00557 1.85180 A48 1.83460 0.00035 0.00279 0.00000 0.00279 1.83739 A49 1.90832 -0.00006 0.00194 0.00000 0.00194 1.91027 A50 1.95642 0.00124 -0.00236 0.00000 -0.00237 1.95405 A51 1.94925 -0.00019 -0.00010 0.00000 -0.00008 1.94917 A52 1.87797 -0.00063 -0.00279 0.00000 -0.00279 1.87517 A53 1.92482 0.00107 0.00336 0.00000 0.00336 1.92818 A54 1.88497 0.00038 0.00261 0.00000 0.00260 1.88756 A55 1.97088 -0.00091 -0.00517 0.00000 -0.00518 1.96571 A56 1.85042 0.00029 0.00228 0.00000 0.00228 1.85270 A57 1.93046 -0.00044 -0.00495 0.00000 -0.00494 1.92552 A58 1.89822 0.00014 0.00137 0.00000 0.00139 1.89961 A59 1.95028 0.00055 0.00466 0.00000 0.00464 1.95493 A60 1.89675 -0.00030 -0.00213 0.00000 -0.00214 1.89461 A61 1.93088 0.00007 0.00151 0.00000 0.00150 1.93238 A62 1.85471 -0.00002 -0.00044 0.00000 -0.00044 1.85427 A63 1.97416 -0.00178 -0.00205 0.00000 -0.00204 1.97211 A64 1.80828 0.00187 0.00321 0.00000 0.00319 1.81147 A65 1.91595 0.00041 0.00558 0.00000 0.00560 1.92154 A66 1.91607 0.00057 -0.00177 0.00000 -0.00172 1.91435 A67 1.93420 -0.00073 -0.00618 0.00000 -0.00621 1.92799 A68 1.91077 -0.00014 0.00191 0.00000 0.00192 1.91269 A69 1.99472 -0.00049 -0.00857 0.00000 -0.00854 1.98618 A70 2.02773 0.00104 0.00820 0.00000 0.00820 2.03593 A71 1.86181 -0.00140 -0.00064 0.00000 -0.00064 1.86117 A72 1.84556 -0.00058 0.00169 0.00000 0.00169 1.84725 A73 1.96600 0.00011 0.00064 0.00000 0.00064 1.96664 A74 2.15054 -0.00213 -0.00322 0.00000 -0.00322 2.14732 A75 2.16336 0.00209 0.00213 0.00000 0.00214 2.16549 A76 2.01951 -0.00106 -0.00131 0.00000 -0.00131 2.01820 A77 1.92710 -0.00011 -0.00059 0.00000 -0.00059 1.92651 A78 1.92408 0.00022 -0.00001 0.00000 -0.00001 1.92407 A79 1.83746 -0.00011 -0.00007 0.00000 -0.00007 1.83738 A80 1.90805 -0.00012 0.00003 0.00000 0.00003 1.90808 A81 1.93403 0.00010 0.00022 0.00000 0.00022 1.93425 A82 1.93247 0.00002 0.00041 0.00000 0.00041 1.93289 A83 1.88876 0.00084 0.00875 0.00000 0.00873 1.89749 A84 1.89473 0.00074 -0.00928 0.00000 -0.00923 1.88551 A85 1.94423 -0.00498 -0.01067 0.00000 -0.01071 1.93353 A86 1.92103 -0.00109 -0.00256 0.00000 -0.00257 1.91846 A87 1.86178 0.00208 0.00836 0.00000 0.00836 1.87014 A88 1.95230 0.00237 0.00577 0.00000 0.00583 1.95812 A89 1.93306 0.00003 0.00226 0.00000 0.00225 1.93532 A90 1.96532 0.00032 -0.00111 0.00000 -0.00106 1.96426 A91 1.88648 0.00095 0.00018 0.00000 0.00017 1.88665 A92 1.82646 -0.00044 0.00090 0.00000 0.00089 1.82735 A93 1.93070 -0.00024 0.00196 0.00000 0.00197 1.93266 A94 1.92209 -0.00069 -0.00419 0.00000 -0.00421 1.91788 A95 1.92910 -0.00107 -0.00245 0.00000 -0.00244 1.92666 A96 1.87253 0.00001 0.00300 0.00000 0.00299 1.87552 A97 1.96659 0.00046 -0.00219 0.00000 -0.00219 1.96440 A98 1.88163 0.00042 0.00137 0.00000 0.00136 1.88299 A99 1.87930 0.00018 0.00150 0.00000 0.00151 1.88080 A100 1.93336 -0.00001 -0.00116 0.00000 -0.00115 1.93221 A101 1.95089 -0.00098 -0.00417 0.00000 -0.00413 1.94676 A102 1.88280 0.00025 0.00297 0.00000 0.00297 1.88577 A103 1.89259 0.00124 0.00315 0.00000 0.00314 1.89572 A104 1.90010 0.00030 0.00506 0.00000 0.00504 1.90514 A105 1.96165 -0.00098 -0.00440 0.00000 -0.00441 1.95724 A106 1.87263 0.00026 -0.00229 0.00000 -0.00228 1.87035 A107 1.90924 -0.00347 -0.01188 0.00000 -0.01187 1.89737 A108 1.89828 0.00162 -0.00527 0.00000 -0.00526 1.89302 A109 1.90743 0.00150 0.00744 0.00000 0.00743 1.91487 A110 1.91483 0.00060 -0.00054 0.00000 -0.00044 1.91438 A111 1.91649 -0.00005 0.00269 0.00000 0.00266 1.91915 A112 1.91741 -0.00020 0.00724 0.00000 0.00723 1.92464 A113 1.95220 -0.00101 -0.00588 0.00000 -0.00584 1.94635 A114 2.06555 -0.00669 -0.00815 0.00000 -0.00815 2.05740 A115 1.85816 0.00082 0.00010 0.00000 0.00010 1.85826 A116 1.86557 0.00025 -0.00063 0.00000 -0.00063 1.86494 A117 1.98224 0.00218 0.00728 0.00000 0.00911 1.99135 A118 2.10847 0.00139 -0.00092 0.00000 0.00091 2.10937 A119 2.18049 -0.00239 -0.00011 0.00000 0.00172 2.18221 A120 2.01716 -0.00470 -0.00446 0.00000 -0.00446 2.01270 A121 1.92088 0.00104 0.00236 0.00000 0.00236 1.92324 A122 1.91430 -0.00078 -0.00334 0.00000 -0.00334 1.91095 A123 1.83162 0.00051 0.00065 0.00000 0.00065 1.83227 A124 1.92469 -0.00117 -0.00221 0.00000 -0.00221 1.92249 A125 1.93456 -0.00003 0.00025 0.00000 0.00025 1.93481 A126 1.93581 0.00054 0.00242 0.00000 0.00242 1.93823 A127 1.89515 -0.00026 -0.00210 0.00000 -0.00210 1.89304 A128 1.97440 -0.00018 0.00115 0.00000 0.00117 1.97556 A129 1.97028 -0.00079 0.00067 0.00000 0.00067 1.97095 A130 1.83562 0.00005 -0.00109 0.00000 -0.00110 1.83452 A131 1.86837 0.00037 -0.00115 0.00000 -0.00115 1.86722 A132 1.91197 0.00088 0.00216 0.00000 0.00215 1.91412 A133 1.94183 -0.00018 -0.00200 0.00000 -0.00199 1.93984 A134 1.90860 0.00024 0.00179 0.00000 0.00179 1.91039 A135 1.95296 -0.00012 0.00063 0.00000 0.00063 1.95359 A136 1.90364 -0.00026 0.00182 0.00000 0.00182 1.90546 A137 1.87926 0.00022 0.00118 0.00000 0.00118 1.88044 A138 1.87576 0.00011 -0.00344 0.00000 -0.00345 1.87231 A139 1.95294 -0.00040 -0.00031 0.00000 -0.00031 1.95264 A140 1.89375 -0.00008 -0.00048 0.00000 -0.00048 1.89327 A141 1.91053 0.00031 0.00467 0.00000 0.00467 1.91520 A142 1.89789 0.00027 0.00102 0.00000 0.00102 1.89892 A143 1.88004 0.00014 -0.00179 0.00000 -0.00179 1.87825 A144 1.92894 -0.00025 -0.00321 0.00000 -0.00321 1.92572 A145 1.92616 0.00059 0.00352 0.00000 0.00353 1.92969 A146 1.86696 -0.00057 -0.00230 0.00000 -0.00231 1.86465 A147 1.96901 0.00007 -0.00133 0.00000 -0.00132 1.96768 A148 1.88310 -0.00014 -0.00398 0.00000 -0.00399 1.87911 A149 1.96339 -0.00054 0.00247 0.00000 0.00246 1.96585 A150 1.84892 0.00057 0.00102 0.00000 0.00102 1.84995 A151 1.88083 0.00129 0.00139 0.00000 0.00139 1.88222 A152 1.94818 -0.00178 0.00118 0.00000 0.00118 1.94936 A153 1.90866 -0.00023 -0.00193 0.00000 -0.00193 1.90674 A154 1.90907 0.00070 0.00286 0.00000 0.00287 1.91195 A155 1.91005 -0.00037 -0.00388 0.00000 -0.00389 1.90616 A156 1.90666 0.00041 0.00025 0.00000 0.00024 1.90691 A157 1.99282 -0.00011 -0.00100 0.00000 -0.00100 1.99183 A158 1.83402 -0.00058 0.00003 0.00000 0.00003 1.83406 A159 1.88808 0.00010 -0.00201 0.00000 -0.00201 1.88607 A160 1.89043 -0.00013 0.00127 0.00000 0.00127 1.89170 A161 1.97958 0.00029 0.00044 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0.00000 -0.01271 3.13826 D233 -3.05334 -0.00089 -0.01106 0.00000 -0.01106 -3.06440 D234 -0.97350 0.00006 -0.00671 0.00000 -0.00671 -0.98020 D235 1.11682 0.00027 -0.00957 0.00000 -0.00957 1.10725 D236 1.19680 -0.00119 -0.01121 0.00000 -0.01121 1.18558 D237 -3.00654 -0.00025 -0.00686 0.00000 -0.00686 -3.01341 D238 -0.91622 -0.00003 -0.00972 0.00000 -0.00972 -0.92595 D239 1.02315 0.00024 0.01230 0.00000 0.01230 1.03546 D240 -1.16976 -0.00017 0.00659 0.00000 0.00658 -1.16318 D241 3.06004 -0.00006 0.00944 0.00000 0.00944 3.06949 D242 -0.00791 -0.00022 -0.00652 0.00000 -0.00652 -0.01443 D243 -3.13440 -0.00012 0.00082 0.00000 0.00083 -3.13357 Item Value Threshold Converged? Maximum Force 0.009083 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.524333 0.001800 NO RMS Displacement 0.082664 0.001200 NO Predicted change in Energy=-7.969541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:09:08 2014, MaxMem= 1048576000 cpu: 1.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -7.367520 -0.132153 0.799476 2 6 0 -5.499279 0.309539 -0.610233 3 6 0 -6.386534 1.296550 -1.374427 4 6 0 -7.782544 0.668033 -1.526211 5 6 0 -8.229887 0.095344 -0.205131 6 1 0 -5.957140 1.471297 -2.364262 7 1 0 -8.479937 1.457388 -1.842368 8 1 0 -9.279794 -0.120467 -0.032958 9 1 0 -5.519170 -0.681520 -1.071654 10 8 0 -6.029403 0.153798 0.741593 11 8 0 -4.225834 0.854939 -0.529220 12 8 0 -6.437472 2.556471 -0.731849 13 1 0 -6.745532 2.413481 0.178576 14 8 0 -7.660543 -0.324827 -2.553004 15 1 0 -8.474480 -0.852453 -2.557683 16 6 0 -7.839654 -0.673553 2.128847 17 8 0 -7.169140 -1.695201 2.695457 18 8 0 -8.809369 -0.209374 2.682599 19 6 0 -6.204510 -2.469681 1.959756 20 1 0 -5.266000 -1.931569 1.838024 21 1 0 -6.048846 -3.367556 2.560294 22 1 0 -6.591462 -2.749845 0.975073 23 6 0 -2.266901 -0.665792 -0.448256 24 6 0 -0.825918 1.105642 -1.094687 25 6 0 -1.622979 2.145142 -0.282352 26 6 0 -2.434285 1.481632 0.854427 27 6 0 -3.218521 0.266202 0.314684 28 1 0 -1.513593 -1.028635 0.271482 29 1 0 -2.327458 2.626931 -0.967670 30 1 0 -1.739152 1.132780 1.629063 31 1 0 -3.688132 -0.264414 1.145035 32 1 0 -0.426863 1.544879 -2.013751 33 8 0 -1.612158 0.017024 -1.515073 34 8 0 0.253370 0.692627 -0.257929 35 8 0 -0.766024 3.170293 0.186595 36 1 0 -0.073219 2.735391 0.711650 37 8 0 -3.301337 2.393427 1.485253 38 1 0 -4.031538 2.543616 0.857899 39 6 0 -2.935294 -1.927226 -0.985331 40 8 0 -2.316891 -2.419209 -2.060962 41 8 0 -3.869180 -2.471952 -0.427244 42 6 0 -2.854414 -3.652397 -2.580008 43 1 0 -2.790529 -4.442389 -1.826951 44 1 0 -3.898571 -3.515954 -2.873487 45 1 0 -2.237925 -3.892196 -3.446508 46 6 0 2.630302 0.613285 -0.712000 47 6 0 3.570972 -0.878368 0.863841 48 6 0 2.772661 -1.960312 0.085001 49 6 0 1.326438 -1.496045 -0.145428 50 6 0 1.276354 -0.106581 -0.873191 51 1 0 3.353039 0.160413 -1.398789 52 1 0 2.741769 -2.861908 0.711643 53 1 0 0.824603 -2.245176 -0.766430 54 1 0 1.050161 -0.242422 -1.933122 55 1 0 3.483581 -1.030820 1.942546 56 8 0 3.067477 0.438389 0.642266 57 8 0 4.916040 -0.950992 0.457925 58 8 0 3.339724 -2.248422 -1.178110 59 1 0 4.217996 -2.633140 -1.005339 60 8 0 0.652481 -1.469739 1.107987 61 1 0 0.583213 -0.537669 1.370824 62 6 0 2.509671 2.081096 -1.091707 63 8 0 2.832797 2.929226 -0.106435 64 8 0 2.125319 2.408958 -2.194729 65 6 0 2.660725 4.334579 -0.416926 66 1 0 3.299460 4.616111 -1.257955 67 1 0 1.614007 4.528734 -0.658209 68 1 0 2.957973 4.862002 0.489825 69 6 0 7.202151 -1.527672 0.932884 70 6 0 7.448623 0.448029 -0.439559 71 6 0 6.715496 1.383532 0.555658 72 6 0 6.234903 0.625719 1.808379 73 6 0 5.926605 -0.843204 1.466593 74 1 0 7.761423 -1.932815 1.784975 75 1 0 5.843710 1.816843 0.048111 76 1 0 7.067032 0.633602 2.523258 77 1 0 5.590457 -1.362219 2.371885 78 1 0 6.748498 0.012232 -1.161486 79 8 0 8.103340 -0.619330 0.293278 80 8 0 8.423843 1.114887 -1.150099 81 1 0 8.911700 1.636919 -0.483849 82 8 0 7.602056 2.416709 0.988929 83 1 0 7.497467 3.172816 0.391207 84 8 0 5.161344 1.268659 2.455270 85 1 0 4.418864 1.340176 1.823449 86 6 0 6.898924 -2.713225 -0.013417 87 8 0 7.713182 -2.769410 -1.074871 88 8 0 6.028747 -3.530154 0.189932 89 1 0 8.327464 -2.004173 -1.003848 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1299213 0.0230081 0.0217076 Leave Link 202 at Sat Mar 29 18:09:08 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 7769.8274732600 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 Sat Mar 29 18:09:08 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= 1.06D-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= 698 698 698 698 709 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:09:11 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 Sat Mar 29 18:09:11 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= -0.002849 -0.001134 -0.006215 Rot= 1.000000 0.000290 -0.000007 0.000139 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.004639 0.001581 0.010182 Rot= 1.000000 -0.000490 0.000023 -0.000200 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.86D-01 Max alpha theta= 5.543 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 18:09:14 2014, MaxMem= 1048576000 cpu: 28.3 (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= -2856.96758044757 DIIS: error= 3.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96758044757 IErMin= 1 ErrMin= 3.30D-04 ErrMax= 3.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-05 BMatP= 3.70D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 18.789 Goal= None Shift= 0.000 RMSDP=2.63D-05 MaxDP=2.23D-03 OVMax= 2.14D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.63D-05 CP: 1.00D+00 E= -2856.96756818998 Delta-E= 0.000012257595 Rises=F Damp=F DIIS: error= 3.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96758044757 IErMin= 1 ErrMin= 3.30D-04 ErrMax= 3.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-05 BMatP= 3.70D-05 IDIUse=3 WtCom= 3.40D-01 WtEn= 6.60D-01 Coeff-Com: 0.540D+00 0.460D+00 Coeff-En: 0.617D+00 0.383D+00 Coeff: 0.591D+00 0.409D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=7.83D-06 MaxDP=1.82D-03 DE= 1.23D-05 OVMax= 1.82D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.47D-06 CP: 1.00D+00 9.12D-01 E= -2856.96760497651 Delta-E= -0.000036786534 Rises=F Damp=F DIIS: error= 7.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96760497651 IErMin= 3 ErrMin= 7.66D-05 ErrMax= 7.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-06 BMatP= 3.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.503D-01 0.233D+00 0.717D+00 Coeff: 0.503D-01 0.233D+00 0.717D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=5.28D-04 DE=-3.68D-05 OVMax= 7.50D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2856.96736894996 Delta-E= 0.000236026555 Rises=F Damp=F DIIS: error= 7.98D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96736894996 IErMin= 1 ErrMin= 7.98D-05 ErrMax= 7.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-06 BMatP= 7.98D-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=2.69D-06 MaxDP=5.28D-04 DE= 2.36D-04 OVMax= 7.82D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.13D-05 CP: 1.00D+00 E= -2856.96737240466 Delta-E= -0.000003454708 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96737240466 IErMin= 1 ErrMin= 7.98D-05 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-06 BMatP= 7.98D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: 0.413D+00 0.587D+00 Coeff-En: 0.176D+00 0.824D+00 Coeff: 0.413D+00 0.587D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.62D-06 MaxDP=7.23D-04 DE=-3.45D-06 OVMax= 9.96D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.61D-06 CP: 1.00D+00 9.87D-01 E= -2856.96737358143 Delta-E= -0.000001176768 Rises=F Damp=F DIIS: error= 8.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96737358143 IErMin= 1 ErrMin= 7.98D-05 ErrMax= 8.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-06 BMatP= 4.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-01 0.448D+00 0.540D+00 Coeff: 0.126D-01 0.448D+00 0.540D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=3.31D-04 DE=-1.18D-06 OVMax= 5.39D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.14D-07 CP: 1.00D+00 1.00D+00 5.29D-01 E= -2856.96737590129 Delta-E= -0.000002319857 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96737590129 IErMin= 4 ErrMin= 2.38D-05 ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 3.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-02 0.277D+00 0.358D+00 0.370D+00 Coeff: -0.578D-02 0.277D+00 0.358D+00 0.370D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.92D-07 MaxDP=8.65D-05 DE=-2.32D-06 OVMax= 7.19D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.36D-07 CP: 1.00D+00 1.00D+00 5.59D-01 4.28D-01 E= -2856.96737604931 Delta-E= -0.000000148018 Rises=F Damp=F DIIS: error= 8.57D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96737604931 IErMin= 5 ErrMin= 8.57D-07 ErrMax= 8.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 1.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-02 0.122D+00 0.158D+00 0.175D+00 0.547D+00 Coeff: -0.302D-02 0.122D+00 0.158D+00 0.175D+00 0.547D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=5.07D-08 MaxDP=5.96D-06 DE=-1.48D-07 OVMax= 5.06D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.35D-08 CP: 1.00D+00 1.00D+00 5.58D-01 4.33D-01 8.13D-01 E= -2856.96737605040 Delta-E= -0.000000001093 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96737605040 IErMin= 6 ErrMin= 1.77D-07 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-11 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-03 0.150D-01 0.195D-01 0.249D-01 0.224D+00 0.717D+00 Coeff: -0.499D-03 0.150D-01 0.195D-01 0.249D-01 0.224D+00 0.717D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=1.64D-06 DE=-1.09D-09 OVMax= 1.82D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 1.00D+00 5.58D-01 4.36D-01 8.63D-01 CP: 8.46D-01 E= -2856.96737605054 Delta-E= -0.000000000140 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96737605054 IErMin= 7 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 9.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-04-0.164D-02-0.211D-02-0.490D-03 0.822D-01 0.419D+00 Coeff-Com: 0.503D+00 Coeff: -0.340D-04-0.164D-02-0.211D-02-0.490D-03 0.822D-01 0.419D+00 Coeff: 0.503D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=6.29D-09 MaxDP=7.81D-07 DE=-1.40D-10 OVMax= 1.44D-06 SCF Done: E(RB3LYP) = -2856.96737605 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0087 KE= 2.832452782644D+03 PE=-2.223157100566D+04 EE= 8.772323373700D+03 Leave Link 502 at Sat Mar 29 18:12:01 2014, MaxMem= 1048576000 cpu: 1323.7 (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 Sat Mar 29 18:12:01 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 Sat Mar 29 18:12:01 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 Sat Mar 29 18:12:56 2014, MaxMem= 1048576000 cpu: 435.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.49396555D+00-4.46738515D-01-1.11057517D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595182 0.000066770 -0.000057971 2 6 -0.000627109 0.001423140 0.003709819 3 6 -0.000307077 -0.000117891 -0.000892570 4 6 0.000214548 0.000695371 0.000682139 5 6 -0.000149862 0.000008473 -0.000081649 6 1 -0.000436665 -0.000710029 0.000125748 7 1 0.000604166 0.000366728 0.000173873 8 1 0.000152076 -0.000219152 -0.000258830 9 1 0.000609600 -0.000634886 -0.000299633 10 8 0.001064912 -0.001003554 -0.002796773 11 8 0.000444609 -0.001736433 -0.000865871 12 8 0.000756865 0.000406718 0.001039820 13 1 -0.000801239 -0.000045614 0.000161020 14 8 -0.000056933 -0.000464305 -0.000338130 15 1 -0.000014389 -0.000330043 0.000109933 16 6 -0.000053645 0.000059559 0.001535990 17 8 0.000920724 0.001223130 -0.000552773 18 8 -0.000913390 0.000371016 -0.000964043 19 6 -0.000268332 -0.000769975 0.000097625 20 1 0.000125132 -0.000302303 0.000232406 21 1 -0.000109992 0.000041684 -0.000576960 22 1 0.000378550 0.000102297 0.000121378 23 6 -0.001389166 0.000627609 -0.000458294 24 6 -0.000524813 0.000012977 -0.000769531 25 6 0.001203366 -0.000186412 0.000029919 26 6 0.000214487 0.000019277 -0.000304586 27 6 -0.000894717 -0.000176241 -0.000318627 28 1 -0.000798227 0.000114663 0.000215437 29 1 0.000388782 -0.000334358 0.000092100 30 1 -0.000146810 -0.000050289 -0.000262547 31 1 0.000001252 -0.000182085 0.000075609 32 1 0.000080187 0.000131623 0.000604373 33 8 0.000336265 0.000122195 -0.000183327 34 8 0.002834090 0.001137114 0.000189166 35 8 0.000630188 0.000705860 -0.000058293 36 1 -0.000073122 -0.000114904 -0.000489756 37 8 -0.000218041 0.000075823 0.000609980 38 1 -0.000010390 0.000054247 -0.000485638 39 6 0.000918164 -0.001781435 0.002134315 40 8 0.000236666 0.000343009 -0.001413652 41 8 -0.001224715 0.001590644 -0.000430198 42 6 0.000076032 0.000173452 0.000193857 43 1 -0.000097869 0.000257967 -0.000212057 44 1 0.000321080 -0.000185463 0.000074541 45 1 -0.000237707 0.000113013 0.000306623 46 6 -0.000973445 -0.000089984 0.002461475 47 6 -0.000265937 0.000611772 0.000361826 48 6 -0.000106615 -0.000831099 -0.000002449 49 6 0.000680005 -0.000944551 -0.001133680 50 6 -0.001415246 -0.000017801 -0.000241520 51 1 -0.000157026 -0.000587780 -0.000422282 52 1 -0.000070167 0.000380886 -0.000002929 53 1 0.000331046 0.000559537 -0.000163226 54 1 0.000625502 0.000218292 0.000296231 55 1 0.000078753 -0.000019578 -0.000137447 56 8 0.000328025 -0.000056384 -0.000607355 57 8 0.000800419 0.000063805 0.000288451 58 8 0.000500196 -0.000007894 0.000068622 59 1 -0.000026585 -0.000008031 -0.000378330 60 8 0.001032727 0.000583634 0.001204404 61 1 -0.000969917 0.000390286 -0.000269641 62 6 -0.004969520 0.000131007 -0.000356004 63 8 0.001358723 0.000164648 -0.000277414 64 8 0.001781149 0.000543793 0.000975332 65 6 0.000289660 -0.001716459 0.000624782 66 1 -0.000820518 0.000015112 -0.000066864 67 1 -0.000335650 0.000102170 -0.000212171 68 1 -0.000214565 -0.000059406 -0.000419384 69 6 0.000580993 -0.000711448 -0.000082636 70 6 0.001034485 0.000430404 -0.000955860 71 6 -0.000962356 -0.000035930 0.000773542 72 6 0.000134417 -0.000001503 -0.000563534 73 6 -0.000029379 -0.000766945 0.000102159 74 1 -0.000532292 0.000118052 -0.000087267 75 1 0.000643840 -0.000264521 -0.000053868 76 1 -0.000379456 0.000023317 -0.000554864 77 1 -0.000125209 0.000123760 -0.000428774 78 1 0.000268227 0.000080065 0.000422717 79 8 -0.000400243 0.000044882 0.000127340 80 8 -0.000107840 -0.000590404 -0.000237354 81 1 -0.000536490 0.000419965 0.000145943 82 8 0.001360705 0.000197613 -0.001028934 83 1 -0.000628162 0.000160300 0.000863440 84 8 -0.001539350 0.000063936 0.000246098 85 1 0.000393586 0.000086658 -0.000104859 86 6 -0.000246975 -0.000154960 0.000202384 87 8 0.000024172 -0.000037774 -0.000222771 88 8 0.000287807 0.000717627 -0.000092659 89 1 -0.000474212 -0.000228058 0.000495372 ------------------------------------------------------------------- Cartesian Forces: Max 0.004969520 RMS 0.000755590 Leave Link 716 at Sat Mar 29 18:12:56 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004348193 RMS 0.000729081 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 = .72908D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 11 10 12 ITU= 0 -1 0 0 -1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00326 0.00405 0.00479 0.00484 Eigenvalues --- 0.00519 0.00530 0.00585 0.00624 0.00695 Eigenvalues --- 0.00750 0.00958 0.01016 0.01080 0.01228 Eigenvalues --- 0.01244 0.01276 0.01283 0.01316 0.01345 Eigenvalues --- 0.01366 0.01382 0.01415 0.01435 0.01481 Eigenvalues --- 0.01503 0.01509 0.01520 0.01564 0.01588 Eigenvalues --- 0.01605 0.01607 0.01638 0.01655 0.01718 Eigenvalues --- 0.01853 0.01925 0.02113 0.02239 0.02261 Eigenvalues --- 0.02420 0.02691 0.02860 0.03050 0.03123 Eigenvalues --- 0.03193 0.03494 0.03638 0.03790 0.04306 Eigenvalues --- 0.04331 0.04368 0.04438 0.04468 0.04494 Eigenvalues --- 0.04559 0.04607 0.04804 0.04821 0.04871 Eigenvalues --- 0.04925 0.04971 0.05007 0.05039 0.05142 Eigenvalues --- 0.05215 0.05294 0.05461 0.05496 0.05530 Eigenvalues --- 0.05736 0.05850 0.05931 0.05986 0.06232 Eigenvalues --- 0.06333 0.06392 0.06590 0.06624 0.06751 Eigenvalues --- 0.06801 0.06849 0.06982 0.07066 0.07112 Eigenvalues --- 0.07148 0.07209 0.07345 0.07415 0.07564 Eigenvalues --- 0.07714 0.08244 0.08518 0.08792 0.09267 Eigenvalues --- 0.09355 0.09509 0.09670 0.10049 0.10240 Eigenvalues --- 0.10322 0.10681 0.10703 0.10714 0.10771 Eigenvalues --- 0.11265 0.11288 0.11444 0.11723 0.12623 Eigenvalues --- 0.12956 0.14287 0.15043 0.15141 0.15832 Eigenvalues --- 0.15851 0.15964 0.15979 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16007 0.16026 0.16051 0.16238 0.16552 Eigenvalues --- 0.16671 0.16782 0.17016 0.17335 0.17691 Eigenvalues --- 0.18278 0.19078 0.19218 0.19363 0.19430 Eigenvalues --- 0.19640 0.19878 0.20145 0.20388 0.20438 Eigenvalues --- 0.21067 0.21353 0.23366 0.23472 0.23719 Eigenvalues --- 0.24736 0.24947 0.24985 0.24988 0.24997 Eigenvalues --- 0.24999 0.25000 0.25043 0.25139 0.25320 Eigenvalues --- 0.25581 0.25898 0.26128 0.26175 0.26476 Eigenvalues --- 0.27014 0.27174 0.27425 0.27519 0.27569 Eigenvalues --- 0.27622 0.27954 0.27970 0.28360 0.28383 Eigenvalues --- 0.28584 0.29981 0.30360 0.30510 0.30569 Eigenvalues --- 0.30616 0.30682 0.30738 0.30745 0.30806 Eigenvalues --- 0.30859 0.30877 0.30915 0.30996 0.31063 Eigenvalues --- 0.31121 0.31143 0.31150 0.31225 0.31300 Eigenvalues --- 0.31562 0.31608 0.31706 0.31726 0.31775 Eigenvalues --- 0.31873 0.31915 0.31928 0.31941 0.31948 Eigenvalues --- 0.32263 0.32906 0.33696 0.34880 0.36017 Eigenvalues --- 0.38154 0.38259 0.38959 0.39778 0.40014 Eigenvalues --- 0.40748 0.40780 0.40861 0.41212 0.41368 Eigenvalues --- 0.41614 0.42051 0.42141 0.42159 0.42531 Eigenvalues --- 0.42796 0.43168 0.43494 0.43620 0.44091 Eigenvalues --- 0.44303 0.44660 0.44794 0.45356 0.46136 Eigenvalues --- 0.46667 0.49797 0.52150 0.52738 0.53171 Eigenvalues --- 0.53234 0.53263 0.53348 0.53410 0.53766 Eigenvalues --- 0.53902 0.53917 0.54001 0.54135 0.54351 Eigenvalues --- 0.54465 0.56627 0.88366 0.89998 0.90455 Eigenvalues --- 0.91448 RFO step: Lambda=-1.70592145D-03 EMin= 2.79154346D-03 Quartic linear search produced a step of 0.00132. Iteration 1 RMS(Cart)= 0.05066521 RMS(Int)= 0.00065414 Iteration 2 RMS(Cart)= 0.00143600 RMS(Int)= 0.00004822 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00004822 ITry= 1 IFail=0 DXMaxC= 2.47D-01 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53862 -0.00011 0.00000 0.00065 0.00065 2.53927 R2 2.58808 -0.00045 0.00000 -0.00195 -0.00196 2.58612 R3 2.85546 -0.00038 0.00000 0.00015 0.00015 2.85561 R4 2.89406 -0.00053 0.00000 -0.00118 -0.00118 2.89288 R5 2.06621 0.00069 0.00000 0.00036 0.00036 2.06656 R6 2.75972 -0.00283 0.00000 -0.00475 -0.00476 2.75496 R7 2.62236 -0.00167 0.00000 -0.00232 -0.00232 2.62004 R8 2.90730 -0.00104 0.00000 -0.00387 -0.00387 2.90344 R9 2.06550 -0.00040 0.00000 -0.00180 -0.00180 2.06371 R10 2.67442 0.00087 0.00000 0.00222 0.00222 2.67664 R11 2.84925 -0.00073 0.00000 -0.00190 -0.00189 2.84736 R12 2.07818 -0.00017 0.00000 -0.00195 -0.00195 2.07622 R13 2.70895 0.00071 0.00000 0.00258 0.00259 2.71153 R14 2.05148 -0.00014 0.00000 -0.00073 -0.00073 2.05075 R15 2.72112 -0.00231 0.00000 -0.00390 -0.00390 2.71722 R16 1.83627 0.00041 0.00000 0.00090 0.00090 1.83717 R17 1.83304 0.00019 0.00000 0.00041 0.00041 1.83345 R18 2.54545 0.00002 0.00000 -0.00279 -0.00279 2.54266 R19 2.28528 0.00043 0.00000 -0.00056 -0.00056 2.28472 R20 2.71988 0.00066 0.00000 0.00077 0.00077 2.72065 R21 2.05727 -0.00007 0.00000 -0.00113 -0.00113 2.05614 R22 2.06236 -0.00037 0.00000 -0.00143 -0.00143 2.06093 R23 2.06821 -0.00027 0.00000 -0.00176 -0.00176 2.06646 R24 2.90076 -0.00197 0.00001 -0.00101 -0.00103 2.89973 R25 2.08483 -0.00044 0.00000 -0.00267 -0.00268 2.08216 R26 2.69445 0.00063 0.00000 0.00236 0.00236 2.69681 R27 2.88232 -0.00065 0.00000 0.00051 0.00051 2.88283 R28 2.91273 -0.00137 0.00000 -0.00433 -0.00431 2.90842 R29 2.06737 -0.00043 0.00000 -0.00219 -0.00219 2.06519 R30 2.65907 0.00028 0.00000 0.00034 0.00034 2.65941 R31 2.69616 -0.00033 0.00000 0.00092 0.00092 2.69708 R32 2.92189 0.00020 0.00000 -0.00035 -0.00034 2.92155 R33 2.06843 -0.00046 0.00000 -0.00224 -0.00224 2.06619 R34 2.67596 0.00058 0.00000 0.00078 0.00078 2.67674 R35 2.91754 0.00040 0.00000 0.00151 0.00151 2.91905 R36 2.07437 -0.00026 0.00000 -0.00159 -0.00159 2.07278 R37 2.65981 0.00028 0.00000 0.00046 0.00046 2.66028 R38 2.06281 0.00015 0.00000 -0.00100 -0.00100 2.06180 R39 2.71475 -0.00242 0.00000 -0.00179 -0.00179 2.71297 R40 1.83683 -0.00026 0.00000 0.00001 0.00001 1.83684 R41 1.84122 0.00033 0.00000 0.00122 0.00122 1.84244 R42 2.52224 0.00073 0.00000 -0.00081 -0.00081 2.52142 R43 2.29921 0.00003 0.00000 -0.00118 -0.00118 2.29803 R44 2.72481 -0.00046 0.00000 -0.00024 -0.00024 2.72457 R45 2.06600 -0.00034 0.00000 -0.00145 -0.00144 2.06456 R46 2.06578 -0.00035 0.00000 -0.00140 -0.00140 2.06438 R47 2.06005 -0.00040 0.00000 -0.00179 -0.00179 2.05826 R48 2.91371 -0.00432 0.00000 -0.00377 -0.00379 2.90993 R49 2.06933 0.00040 0.00000 -0.00096 -0.00096 2.06837 R50 2.70947 -0.00156 0.00000 -0.00299 -0.00299 2.70648 R51 2.87412 -0.00063 0.00000 0.00068 0.00068 2.87481 R52 2.93638 0.00039 0.00000 -0.00111 -0.00110 2.93528 R53 2.06533 -0.00014 0.00000 -0.00171 -0.00171 2.06361 R54 2.69672 -0.00035 0.00000 -0.00021 -0.00019 2.69653 R55 2.65858 -0.00019 0.00000 -0.00044 -0.00043 2.65814 R56 2.90318 0.00022 0.00000 -0.00139 -0.00138 2.90179 R57 2.07570 -0.00031 0.00000 -0.00166 -0.00166 2.07404 R58 2.67249 0.00047 0.00000 0.00007 0.00007 2.67256 R59 2.96558 -0.00044 0.00000 -0.00423 -0.00425 2.96133 R60 2.06895 -0.00044 0.00000 -0.00153 -0.00153 2.06742 R61 2.68977 0.00081 0.00000 0.00297 0.00297 2.69274 R62 2.06410 -0.00044 0.00000 -0.00184 -0.00184 2.06226 R63 2.70585 -0.00162 0.00000 -0.00273 -0.00273 2.70312 R64 1.84112 -0.00009 0.00000 0.00004 0.00004 1.84116 R65 1.83472 0.00037 0.00000 0.00074 0.00074 1.83546 R66 2.53146 -0.00113 0.00000 -0.00308 -0.00308 2.52837 R67 2.29263 -0.00131 0.00000 -0.00141 -0.00141 2.29122 R68 2.73915 -0.00146 0.00000 -0.00021 -0.00021 2.73893 R69 2.06541 -0.00043 0.00000 -0.00168 -0.00168 2.06372 R70 2.06277 0.00039 0.00000 -0.00120 -0.00120 2.06158 R71 2.06035 -0.00043 0.00000 -0.00177 -0.00177 2.05857 R72 2.91555 -0.00045 0.00000 0.00022 0.00022 2.91576 R73 2.07266 -0.00038 0.00000 -0.00190 -0.00190 2.07077 R74 2.70325 0.00050 0.00000 0.00059 0.00059 2.70383 R75 2.92326 -0.00038 0.00000 0.00058 0.00058 2.92384 R76 2.92944 0.00047 0.00000 0.00177 0.00178 2.93121 R77 2.07119 -0.00048 0.00000 -0.00212 -0.00212 2.06907 R78 2.74171 0.00041 0.00000 0.00216 0.00216 2.74386 R79 2.60523 -0.00049 0.00000 -0.00316 -0.00316 2.60207 R80 2.91199 -0.00009 0.00000 0.00031 0.00031 2.91231 R81 2.07472 -0.00059 0.00000 -0.00286 -0.00286 2.07187 R82 2.69984 0.00066 0.00000 0.00274 0.00274 2.70258 R83 2.90895 -0.00033 0.00000 -0.00042 -0.00042 2.90853 R84 2.07315 -0.00065 0.00000 -0.00282 -0.00282 2.07033 R85 2.66201 0.00101 0.00000 0.00195 0.00195 2.66397 R86 2.07175 -0.00037 0.00000 -0.00181 -0.00181 2.06995 R87 1.84615 0.00006 0.00000 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0.02485 -2.83638 D126 -0.82591 0.00207 0.00003 0.02829 0.02831 -0.79760 D127 -2.89313 0.00018 0.00002 0.02064 0.02067 -2.87246 D128 1.27069 0.00003 0.00003 0.02259 0.02264 1.29333 D129 1.32147 0.00081 -0.00001 -0.01270 -0.01275 1.30872 D130 -0.74649 -0.00006 -0.00001 -0.00974 -0.00977 -0.75626 D131 -2.82546 -0.00270 0.00000 -0.01181 -0.01182 -2.83728 D132 2.11167 -0.00019 -0.00001 0.00754 0.00751 2.11918 D133 -1.00675 -0.00030 0.00010 -0.03167 -0.03159 -1.03834 D134 -2.10422 -0.00064 -0.00002 -0.00366 -0.00369 -2.10791 D135 1.06054 -0.00074 0.00009 -0.04288 -0.04279 1.01775 D136 0.00290 0.00042 -0.00002 0.00016 0.00016 0.00306 D137 -3.11552 0.00031 0.00009 -0.03906 -0.03894 3.12873 D138 1.56020 0.00008 0.00001 0.00024 0.00026 1.56045 D139 -0.48905 0.00015 0.00001 0.00334 0.00335 -0.48570 D140 -2.62078 -0.00003 0.00001 0.00019 0.00020 -2.62058 D141 -0.48012 0.00049 0.00001 0.00199 0.00202 -0.47810 D142 -2.52936 0.00056 0.00001 0.00509 0.00511 -2.52425 D143 1.62209 0.00038 0.00001 0.00195 0.00196 1.62406 D144 -2.60143 -0.00005 0.00001 -0.00247 -0.00244 -2.60388 D145 1.63251 0.00001 0.00001 0.00064 0.00065 1.63316 D146 -0.49922 -0.00016 0.00001 -0.00251 -0.00250 -0.50172 D147 -0.64661 -0.00006 0.00000 0.00069 0.00070 -0.64591 D148 -2.75021 0.00008 0.00000 0.00217 0.00218 -2.74803 D149 1.45684 0.00028 0.00000 0.00319 0.00320 1.46004 D150 -2.40579 -0.00030 0.00000 -0.00494 -0.00494 -2.41073 D151 -0.28259 -0.00028 0.00000 -0.00735 -0.00735 -0.28994 D152 1.72767 -0.00058 0.00000 -0.00823 -0.00822 1.71945 D153 0.96624 0.00019 0.00000 0.01052 0.01049 0.97673 D154 3.06024 0.00011 -0.00001 0.00694 0.00692 3.06715 D155 -1.19960 0.00069 -0.00001 0.01694 0.01692 -1.18269 D156 3.01087 -0.00013 0.00000 0.00601 0.00600 3.01687 D157 -1.17832 -0.00021 -0.00001 0.00244 0.00242 -1.17589 D158 0.84502 0.00037 -0.00001 0.01243 0.01243 0.85745 D159 -1.18536 0.00010 0.00000 0.01013 0.01012 -1.17525 D160 0.90863 0.00002 -0.00001 0.00655 0.00654 0.91517 D161 2.93198 0.00060 -0.00001 0.01655 0.01654 2.94852 D162 1.12006 0.00026 0.00000 -0.00545 -0.00544 1.11463 D163 -3.03472 -0.00035 0.00000 -0.00777 -0.00777 -3.04249 D164 -0.97929 0.00011 0.00000 -0.00560 -0.00560 -0.98489 D165 -2.41244 0.00209 -0.00003 -0.02360 -0.02363 -2.43607 D166 -0.34254 -0.00096 -0.00001 -0.02327 -0.02329 -0.36583 D167 1.77353 -0.00034 -0.00002 -0.02753 -0.02756 1.74597 D168 1.78820 0.00208 -0.00003 -0.02176 -0.02178 1.76642 D169 -2.42508 -0.00098 -0.00001 -0.02144 -0.02144 -2.44652 D170 -0.30901 -0.00035 -0.00002 -0.02569 -0.02571 -0.33473 D171 -0.28168 0.00179 -0.00003 -0.02923 -0.02926 -0.31094 D172 1.78823 -0.00126 -0.00001 -0.02890 -0.02892 1.75931 D173 -2.37889 -0.00063 -0.00002 -0.03315 -0.03319 -2.41208 D174 1.82049 0.00020 0.00002 0.07107 0.07106 1.89155 D175 -0.33910 0.00085 0.00001 0.07577 0.07581 -0.26329 D176 -2.42942 0.00071 0.00002 0.07528 0.07530 -2.35412 D177 2.72623 -0.00028 0.00000 -0.00684 -0.00684 2.71939 D178 -1.45527 0.00005 -0.00001 -0.00417 -0.00419 -1.45946 D179 0.65636 -0.00039 -0.00001 -0.00857 -0.00857 0.64778 D180 -3.08796 0.00172 0.00004 -0.01839 -0.01835 -3.10631 D181 0.02934 0.00186 -0.00008 0.02272 0.02264 0.05198 D182 -1.06702 0.00068 0.00002 0.02833 0.02835 -1.03867 D183 1.05008 0.00011 0.00002 0.02717 0.02719 1.07727 D184 3.13200 0.00009 0.00002 0.02667 0.02669 -3.12449 D185 -2.61879 -0.00015 -0.00001 0.00739 0.00738 -2.61141 D186 1.53936 0.00038 -0.00001 0.00945 0.00944 1.54881 D187 -0.54855 -0.00003 -0.00001 0.00644 0.00643 -0.54212 D188 1.63574 -0.00015 -0.00001 0.00554 0.00553 1.64127 D189 -0.48929 0.00038 -0.00001 0.00759 0.00759 -0.48170 D190 -2.57721 -0.00002 -0.00001 0.00458 0.00458 -2.57263 D191 -0.55236 -0.00031 -0.00001 0.00557 0.00556 -0.54680 D192 -2.67739 0.00023 -0.00001 0.00763 0.00762 -2.66977 D193 1.51788 -0.00018 -0.00001 0.00461 0.00461 1.52249 D194 -0.61402 -0.00020 0.00001 -0.00760 -0.00760 -0.62162 D195 -2.67701 -0.00002 0.00000 -0.00684 -0.00683 -2.68384 D196 1.60431 -0.00064 0.00000 -0.00942 -0.00941 1.59490 D197 2.43127 0.00011 0.00000 0.00923 0.00922 2.44049 D198 -0.73301 0.00025 0.00001 0.01235 0.01235 -0.72066 D199 -1.77049 -0.00029 0.00000 0.00611 0.00611 -1.76438 D200 1.34842 -0.00015 0.00001 0.00923 0.00923 1.35766 D201 0.21035 0.00027 0.00000 0.01013 0.01014 0.22049 D202 -2.95393 0.00041 0.00001 0.01325 0.01327 -2.94067 D203 1.57807 -0.00017 0.00000 -0.01076 -0.01077 1.56730 D204 -0.51670 -0.00010 0.00000 -0.01022 -0.01022 -0.52692 D205 -2.62166 -0.00003 0.00000 -0.00903 -0.00904 -2.63070 D206 -0.52805 0.00024 0.00000 -0.00352 -0.00352 -0.53157 D207 -2.62282 0.00031 0.00000 -0.00297 -0.00297 -2.62578 D208 1.55540 0.00038 0.00000 -0.00179 -0.00179 1.55362 D209 -2.60153 -0.00027 0.00000 -0.00913 -0.00913 -2.61067 D210 1.58689 -0.00020 0.00000 -0.00858 -0.00858 1.57830 D211 -0.51808 -0.00013 0.00000 -0.00740 -0.00740 -0.52548 D212 1.16724 -0.00027 0.00000 0.00434 0.00433 1.17158 D213 -0.95967 -0.00007 0.00000 0.00819 0.00817 -0.95149 D214 -2.99276 -0.00015 0.00000 0.00599 0.00599 -2.98677 D215 0.80417 -0.00031 -0.00001 -0.04231 -0.04232 0.76185 D216 2.94197 -0.00036 -0.00001 -0.04088 -0.04089 2.90107 D217 -1.29171 -0.00047 -0.00001 -0.04254 -0.04255 -1.33425 D218 -0.51869 0.00010 0.00000 0.00586 0.00586 -0.51282 D219 1.52127 0.00001 0.00000 0.00564 0.00565 1.52692 D220 -2.73665 0.00030 0.00000 0.00702 0.00703 -2.72963 D221 1.57277 -0.00002 0.00000 0.00550 0.00549 1.57827 D222 -2.67045 -0.00010 0.00000 0.00528 0.00528 -2.66518 D223 -0.64519 0.00018 0.00000 0.00666 0.00666 -0.63854 D224 -2.62378 0.00013 0.00000 0.00812 0.00813 -2.61566 D225 -0.58382 0.00004 0.00000 0.00791 0.00791 -0.57591 D226 1.44144 0.00033 0.00001 0.00928 0.00929 1.45073 D227 1.59445 0.00054 0.00003 0.07389 0.07393 1.66838 D228 -2.56023 0.00056 0.00003 0.07533 0.07536 -2.48487 D229 -0.49074 0.00069 0.00003 0.07648 0.07651 -0.41423 D230 -1.03339 -0.00074 0.00001 -0.00943 -0.00942 -1.04281 D231 1.05080 -0.00021 0.00001 -0.00741 -0.00741 1.04339 D232 3.13826 -0.00006 0.00001 -0.00347 -0.00346 3.13480 D233 -3.06440 -0.00049 0.00001 -0.00834 -0.00832 -3.07272 D234 -0.98020 0.00003 0.00001 -0.00632 -0.00631 -0.98652 D235 1.10725 0.00018 0.00001 -0.00237 -0.00237 1.10489 D236 1.18558 -0.00063 0.00001 -0.00962 -0.00961 1.17597 D237 -3.01341 -0.00011 0.00001 -0.00760 -0.00760 -3.02101 D238 -0.92595 0.00004 0.00001 -0.00366 -0.00365 -0.92960 D239 1.03546 -0.00006 -0.00001 -0.00252 -0.00253 1.03293 D240 -1.16318 -0.00022 -0.00001 -0.00279 -0.00279 -1.16597 D241 3.06949 -0.00015 -0.00001 -0.00305 -0.00306 3.06643 D242 -0.01443 0.00014 0.00001 0.00372 0.00373 -0.01070 D243 -3.13357 0.00001 0.00000 0.00069 0.00068 -3.13289 Item Value Threshold Converged? Maximum Force 0.004348 0.000450 NO RMS Force 0.000729 0.000300 NO Maximum Displacement 0.246987 0.001800 NO RMS Displacement 0.050678 0.001200 NO Predicted change in Energy=-9.667051D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:12:56 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 -7.379192 -0.099128 0.795859 2 6 0 -5.517027 0.281682 -0.639162 3 6 0 -6.390352 1.286548 -1.394837 4 6 0 -7.801355 0.693673 -1.529725 5 6 0 -8.248301 0.145220 -0.199401 6 1 0 -5.969246 1.444306 -2.390022 7 1 0 -8.477994 1.499408 -1.846068 8 1 0 -9.301566 -0.035306 -0.010382 9 1 0 -5.555251 -0.707925 -1.102986 10 8 0 -6.033302 0.135610 0.716379 11 8 0 -4.236092 0.808644 -0.577509 12 8 0 -6.402224 2.546891 -0.748593 13 1 0 -6.738340 2.414477 0.153984 14 8 0 -7.714754 -0.314313 -2.547245 15 1 0 -8.533431 -0.834479 -2.524435 16 6 0 -7.858443 -0.596796 2.139784 17 8 0 -7.206385 -1.617402 2.725963 18 8 0 -8.849887 -0.133571 2.653779 19 6 0 -6.244793 -2.413684 2.009001 20 1 0 -5.278355 -1.917453 1.948719 21 1 0 -6.158686 -3.336909 2.583151 22 1 0 -6.594451 -2.643756 0.998755 23 6 0 -2.283715 -0.708624 -0.449155 24 6 0 -0.812489 1.050703 -1.089792 25 6 0 -1.620391 2.104764 -0.311987 26 6 0 -2.462494 1.465778 0.816164 27 6 0 -3.238992 0.239310 0.288043 28 1 0 -1.560070 -1.080062 0.294082 29 1 0 -2.306969 2.577254 -1.019687 30 1 0 -1.788124 1.133194 1.614745 31 1 0 -3.721023 -0.273876 1.121529 32 1 0 -0.400490 1.475747 -2.008441 33 8 0 -1.592783 -0.043932 -1.506217 34 8 0 0.260333 0.658511 -0.234089 35 8 0 -0.767156 3.134406 0.155151 36 1 0 -0.074046 2.701320 0.681308 37 8 0 -3.343442 2.394778 1.401545 38 1 0 -4.058281 2.524205 0.751289 39 6 0 -2.961705 -1.958744 -1.001209 40 8 0 -2.328213 -2.461337 -2.062524 41 8 0 -3.941794 -2.461676 -0.486141 42 6 0 -2.887188 -3.675088 -2.603897 43 1 0 -2.868817 -4.469999 -1.854648 44 1 0 -3.917303 -3.506717 -2.926238 45 1 0 -2.254323 -3.928968 -3.453220 46 6 0 2.635611 0.611492 -0.669780 47 6 0 3.613516 -0.892849 0.871642 48 6 0 2.817595 -1.973982 0.090390 49 6 0 1.365699 -1.518487 -0.115713 50 6 0 1.296595 -0.129908 -0.838751 51 1 0 3.354892 0.185852 -1.376515 52 1 0 2.801906 -2.879782 0.709956 53 1 0 0.859709 -2.266961 -0.732696 54 1 0 1.082289 -0.266487 -1.900053 55 1 0 3.539969 -1.058961 1.948442 56 8 0 3.093689 0.421225 0.673791 57 8 0 4.954713 -0.949627 0.451436 58 8 0 3.371353 -2.243516 -1.182726 59 1 0 4.257868 -2.616888 -1.027990 60 8 0 0.715878 -1.491366 1.152135 61 1 0 0.587501 -0.556882 1.383763 62 6 0 2.480041 2.083835 -1.019495 63 8 0 2.799020 2.917125 -0.022496 64 8 0 2.113132 2.426464 -2.123149 65 6 0 2.614890 4.324260 -0.317067 66 1 0 3.227976 4.613175 -1.173384 67 1 0 1.562042 4.517583 -0.527509 68 1 0 2.934777 4.846746 0.583690 69 6 0 7.248043 -1.512507 0.912158 70 6 0 7.479235 0.465069 -0.461165 71 6 0 6.742097 1.395896 0.536931 72 6 0 6.265460 0.636081 1.790155 73 6 0 5.970601 -0.836218 1.452055 74 1 0 7.808607 -1.919077 1.761423 75 1 0 5.868683 1.824249 0.031243 76 1 0 7.095716 0.653272 2.504759 77 1 0 5.640881 -1.356025 2.358100 78 1 0 6.780252 0.018484 -1.175867 79 8 0 8.143068 -0.596692 0.273862 80 8 0 8.441204 1.140046 -1.178824 81 1 0 8.900241 1.698259 -0.520632 82 8 0 7.628454 2.432933 0.966158 83 1 0 7.473322 3.213104 0.412747 84 8 0 5.183048 1.270161 2.433280 85 1 0 4.443432 1.334302 1.797564 86 6 0 6.944826 -2.695356 -0.038027 87 8 0 7.763389 -2.748700 -1.095603 88 8 0 6.070437 -3.507676 0.159694 89 1 0 8.378275 -1.985168 -1.012818 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1307205 0.0228359 0.0215587 Leave Link 202 at Sat Mar 29 18:12:56 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 7763.9679219740 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 Sat Mar 29 18:12:56 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= 1.04D-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= 682 688 688 695 698 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:12:59 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 Sat Mar 29 18:12:59 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= 0.004840 -0.000447 -0.003791 Rot= 1.000000 0.000582 0.000109 0.000005 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= -2856.87238135697 Leave Link 401 at Sat Mar 29 18:13:05 2014, MaxMem= 1048576000 cpu: 43.4 (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= -2856.95462461894 DIIS: error= 1.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95462461894 IErMin= 1 ErrMin= 1.70D-03 ErrMax= 1.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-03 BMatP= 7.47D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-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=1.88D-04 MaxDP=1.79D-02 OVMax= 1.79D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.88D-04 CP: 1.00D+00 E= -2856.96829152908 Delta-E= -0.013666910143 Rises=F Damp=F DIIS: error= 2.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96829152908 IErMin= 2 ErrMin= 2.94D-04 ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 7.47D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 Coeff-Com: -0.565D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.563D-01 0.106D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.58D-05 MaxDP=2.20D-03 DE=-1.37D-02 OVMax= 3.33D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.36D-05 CP: 1.00D+00 1.07D+00 E= -2856.96833038663 Delta-E= -0.000038857554 Rises=F Damp=F DIIS: error= 3.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96833038663 IErMin= 2 ErrMin= 2.94D-04 ErrMax= 3.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-04 BMatP= 1.50D-04 IDIUse=3 WtCom= 3.58D-01 WtEn= 6.42D-01 Coeff-Com: -0.463D-01 0.615D+00 0.431D+00 Coeff-En: 0.000D+00 0.420D+00 0.580D+00 Coeff: -0.166D-01 0.490D+00 0.527D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.41D-05 MaxDP=1.92D-03 DE=-3.89D-05 OVMax= 3.31D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.29D-05 CP: 1.00D+00 1.08D+00 3.99D-01 E= -2856.96845038422 Delta-E= -0.000119997581 Rises=F Damp=F DIIS: error= 2.14D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96845038422 IErMin= 4 ErrMin= 2.14D-04 ErrMax= 2.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-05 BMatP= 1.50D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 Coeff-Com: -0.179D-01 0.198D+00 0.359D+00 0.461D+00 Coeff-En: 0.000D+00 0.000D+00 0.268D+00 0.732D+00 Coeff: -0.178D-01 0.198D+00 0.359D+00 0.461D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=8.76D-06 MaxDP=9.95D-04 DE=-1.20D-04 OVMax= 1.47D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.96823209142 Delta-E= 0.000218292791 Rises=F Damp=F DIIS: error= 7.18D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96823209142 IErMin= 1 ErrMin= 7.18D-05 ErrMax= 7.18D-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= 0.210 Goal= None Shift= 0.000 RMSDP=8.76D-06 MaxDP=9.95D-04 DE= 2.18D-04 OVMax= 9.15D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.12D-05 CP: 1.00D+00 E= -2856.96822930995 Delta-E= 0.000002781479 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.96823209142 IErMin= 1 ErrMin= 7.18D-05 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 1.01D-05 IDIUse=3 WtCom= 4.83D-01 WtEn= 5.17D-01 Coeff-Com: 0.565D+00 0.435D+00 Coeff-En: 0.582D+00 0.418D+00 Coeff: 0.574D+00 0.426D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=5.85D-04 DE= 2.78D-06 OVMax= 8.76D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.96D-06 CP: 1.00D+00 9.45D-01 E= -2856.96823910675 Delta-E= -0.000009796800 Rises=F Damp=F DIIS: error= 5.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96823910675 IErMin= 3 ErrMin= 5.06D-05 ErrMax= 5.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-06 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D-01 0.277D+00 0.679D+00 Coeff: 0.433D-01 0.277D+00 0.679D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=2.19D-04 DE=-9.80D-06 OVMax= 3.29D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 1.00D+00 9.66D-01 7.39D-01 E= -2856.96824062510 Delta-E= -0.000001518349 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96824062510 IErMin= 4 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-07 BMatP= 2.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-02 0.149D+00 0.429D+00 0.427D+00 Coeff: -0.528D-02 0.149D+00 0.429D+00 0.427D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.56D-07 MaxDP=5.99D-05 DE=-1.52D-06 OVMax= 6.96D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 9.69D-01 7.46D-01 4.52D-01 E= -2856.96824087374 Delta-E= -0.000000248647 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96824087374 IErMin= 5 ErrMin= 1.55D-06 ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-09 BMatP= 3.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-02 0.826D-01 0.240D+00 0.250D+00 0.431D+00 Coeff: -0.383D-02 0.826D-01 0.240D+00 0.250D+00 0.431D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=9.29D-08 MaxDP=1.13D-05 DE=-2.49D-07 OVMax= 2.60D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.90D-08 CP: 1.00D+00 9.69D-01 7.47D-01 4.54D-01 6.50D-01 E= -2856.96824087774 Delta-E= -0.000000003995 Rises=F Damp=F DIIS: error= 4.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96824087774 IErMin= 6 ErrMin= 4.81D-07 ErrMax= 4.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-10 BMatP= 5.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02 0.248D-01 0.730D-01 0.785D-01 0.224D+00 0.601D+00 Coeff: -0.133D-02 0.248D-01 0.730D-01 0.785D-01 0.224D+00 0.601D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=3.73D-06 DE=-3.99D-09 OVMax= 8.73D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.30D-08 CP: 1.00D+00 9.69D-01 7.47D-01 4.52D-01 7.05D-01 CP: 8.25D-01 E= -2856.96824087788 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96824087788 IErMin= 7 ErrMin= 2.14D-07 ErrMax= 2.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-11 BMatP= 3.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03-0.231D-03-0.261D-04 0.176D-02 0.631D-01 0.401D+00 Coeff-Com: 0.535D+00 Coeff: -0.112D-03-0.231D-03-0.261D-04 0.176D-02 0.631D-01 0.401D+00 Coeff: 0.535D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=1.07D-06 DE=-1.46D-10 OVMax= 2.64D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.33D-09 CP: 1.00D+00 9.69D-01 7.47D-01 4.53D-01 7.11D-01 CP: 8.80D-01 6.20D-01 E= -2856.96824087794 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 5.38D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96824087794 IErMin= 8 ErrMin= 5.38D-08 ErrMax= 5.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-12 BMatP= 9.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.453D-04-0.216D-02-0.603D-02-0.550D-02 0.153D-01 0.165D+00 Coeff-Com: 0.294D+00 0.539D+00 Coeff: 0.453D-04-0.216D-02-0.603D-02-0.550D-02 0.153D-01 0.165D+00 Coeff: 0.294D+00 0.539D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.53D-09 MaxDP=3.82D-07 DE=-5.82D-11 OVMax= 4.95D-07 SCF Done: E(RB3LYP) = -2856.96824088 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0086 KE= 2.832519694374D+03 PE=-2.221991522981D+04 EE= 8.766459372588D+03 Leave Link 502 at Sat Mar 29 18:16:17 2014, MaxMem= 1048576000 cpu: 1531.9 (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 Sat Mar 29 18:16:18 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 Sat Mar 29 18:16:18 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 Sat Mar 29 18:17:12 2014, MaxMem= 1048576000 cpu: 433.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.33509400D+00-4.55706346D-01-1.04847107D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001309426 0.001934472 0.001029804 2 6 -0.001505679 0.001204601 0.002431570 3 6 -0.000594510 -0.000783963 -0.000072903 4 6 0.000572086 -0.000894524 0.000600366 5 6 -0.000434494 0.000290110 -0.000021294 6 1 0.000057600 0.000396258 -0.000113765 7 1 -0.000267691 0.000380175 -0.000136301 8 1 0.000025118 0.000022581 -0.000014609 9 1 0.000281542 -0.000467962 0.000139027 10 8 0.000842081 -0.000505623 -0.002445928 11 8 0.001939876 -0.001138552 -0.001086885 12 8 0.000466225 0.000412910 0.000296303 13 1 -0.000590815 0.000075379 -0.000282192 14 8 -0.000175689 0.000399916 -0.000225338 15 1 0.000120795 -0.000072297 0.000168937 16 6 -0.003661243 -0.004030129 -0.004093570 17 8 0.002403914 0.001199786 0.001170194 18 8 0.000502994 0.001822599 0.001589299 19 6 -0.000758942 -0.000805207 -0.000099171 20 1 0.000688597 0.000287153 0.000502163 21 1 -0.000069424 -0.000266928 0.000074737 22 1 0.000164288 -0.000050283 -0.000085374 23 6 0.000096622 0.000558160 0.000265471 24 6 -0.000954840 0.000401536 -0.000700227 25 6 0.000650770 -0.000360304 0.000109885 26 6 0.000661902 0.000554632 0.000187019 27 6 -0.001243985 0.000198156 -0.001198240 28 1 0.001225478 0.000166445 0.000279843 29 1 -0.000160284 0.000061311 -0.000483068 30 1 0.000240183 -0.000182098 0.000292766 31 1 0.000409913 -0.000589517 0.000333749 32 1 0.000163328 0.000150472 -0.000238702 33 8 0.000591278 -0.000215171 0.000997842 34 8 0.000438073 -0.000525753 0.000458052 35 8 0.000283064 0.000252049 0.000495662 36 1 -0.000153123 -0.000011493 -0.000157680 37 8 -0.000287525 -0.000440387 0.000339302 38 1 -0.000103415 0.000357255 -0.000147143 39 6 -0.001719838 0.002009491 -0.000674391 40 8 0.000794119 -0.000842836 -0.000047294 41 8 -0.000347921 -0.000668154 0.000812557 42 6 0.000008813 0.000373537 0.000175650 43 1 -0.000013720 -0.000111174 0.000141633 44 1 -0.000156604 0.000023497 -0.000020461 45 1 0.000187219 -0.000035441 -0.000149453 46 6 -0.001527001 -0.000064280 0.001626068 47 6 -0.000251738 0.000062128 0.000450765 48 6 -0.000130027 0.000139375 0.000052987 49 6 -0.000419450 0.000117389 -0.000194628 50 6 0.000006791 -0.000089257 0.000300697 51 1 0.000882571 -0.000208545 -0.000288011 52 1 0.000046458 -0.000313577 0.000024426 53 1 -0.000355015 -0.000118433 -0.000173456 54 1 0.000341552 -0.000046929 -0.000257605 55 1 -0.000126914 -0.000077186 0.000308006 56 8 0.000136568 0.000094810 -0.001186615 57 8 -0.000007110 0.000467906 -0.000645446 58 8 0.000135385 0.000181464 0.000029014 59 1 -0.000213594 -0.000013402 0.000079709 60 8 0.000994978 0.000287223 0.000270134 61 1 -0.000808142 -0.000118837 -0.000579101 62 6 0.000777303 -0.001673720 -0.001969851 63 8 -0.000173378 0.001412611 0.000729915 64 8 -0.000557967 0.000655291 0.000506518 65 6 0.000480624 -0.001305918 0.000853225 66 1 -0.000486466 0.000137662 -0.000405864 67 1 -0.000773081 0.000056301 -0.000526474 68 1 0.000026981 0.000093150 0.000231923 69 6 -0.000293414 -0.000009488 -0.000387044 70 6 0.000191832 0.000256276 -0.000227722 71 6 -0.000410258 -0.000531950 0.000850354 72 6 -0.000184187 -0.000146278 -0.000521356 73 6 -0.000081111 -0.000108739 -0.000135559 74 1 0.000147177 0.000042196 0.000239160 75 1 0.000178795 0.000267001 -0.000490422 76 1 0.000243087 0.000119355 0.000173810 77 1 0.000050012 -0.000172545 0.000233103 78 1 -0.000447990 -0.000068314 0.000028456 79 8 0.000347640 -0.000233719 0.000266916 80 8 0.000248665 -0.000442330 0.000504787 81 1 -0.000259103 0.000290644 -0.000010929 82 8 0.001194669 0.000143965 -0.001244412 83 1 -0.000618697 0.000185031 0.000773504 84 8 0.000046820 0.000124508 0.000075029 85 1 -0.000250717 -0.000084372 0.000197344 86 6 0.000394900 0.001264189 0.000520678 87 8 0.000243630 -0.000278925 -0.000265670 88 8 -0.000488301 -0.000866381 -0.000089945 89 1 -0.000178339 0.000039967 -0.000124261 ------------------------------------------------------------------- Cartesian Forces: Max 0.004093570 RMS 0.000767045 Leave Link 716 at Sat Mar 29 18:17:12 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. Internal Forces: Max 0.002839314 RMS 0.000528114 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 = .52811D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 10 12 13 DE= -8.65D-04 DEPred=-9.67D-04 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 6.0000D-01 1.0927D+00 Trust test= 8.95D-01 RLast= 3.64D-01 DXMaxT set to 6.00D-01 ITU= 1 0 -1 0 0 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00249 0.00325 0.00371 0.00470 0.00482 Eigenvalues --- 0.00507 0.00533 0.00574 0.00606 0.00684 Eigenvalues --- 0.00721 0.00959 0.01013 0.01066 0.01209 Eigenvalues --- 0.01275 0.01276 0.01297 0.01344 0.01365 Eigenvalues --- 0.01373 0.01411 0.01427 0.01461 0.01473 Eigenvalues --- 0.01498 0.01507 0.01529 0.01554 0.01582 Eigenvalues --- 0.01594 0.01606 0.01639 0.01716 0.01842 Eigenvalues --- 0.01915 0.02074 0.02150 0.02244 0.02263 Eigenvalues --- 0.02540 0.02719 0.02942 0.03048 0.03102 Eigenvalues --- 0.03253 0.03527 0.03650 0.04109 0.04311 Eigenvalues --- 0.04315 0.04374 0.04459 0.04474 0.04481 Eigenvalues --- 0.04576 0.04638 0.04811 0.04833 0.04878 Eigenvalues --- 0.04933 0.05001 0.05023 0.05074 0.05149 Eigenvalues --- 0.05265 0.05301 0.05485 0.05504 0.05563 Eigenvalues --- 0.05827 0.05918 0.05934 0.06014 0.06196 Eigenvalues --- 0.06337 0.06372 0.06594 0.06645 0.06750 Eigenvalues --- 0.06786 0.06845 0.07020 0.07073 0.07121 Eigenvalues --- 0.07172 0.07230 0.07366 0.07433 0.07554 Eigenvalues --- 0.07739 0.08226 0.08455 0.08653 0.09225 Eigenvalues --- 0.09347 0.09510 0.09667 0.10046 0.10235 Eigenvalues --- 0.10298 0.10692 0.10699 0.10761 0.10802 Eigenvalues --- 0.11060 0.11416 0.11557 0.11740 0.12544 Eigenvalues --- 0.13018 0.14329 0.15155 0.15321 0.15808 Eigenvalues --- 0.15836 0.15961 0.15970 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16003 Eigenvalues --- 0.16012 0.16033 0.16149 0.16245 0.16427 Eigenvalues --- 0.16716 0.16815 0.16992 0.17411 0.17823 Eigenvalues --- 0.18275 0.19123 0.19231 0.19374 0.19427 Eigenvalues --- 0.19658 0.19840 0.20204 0.20345 0.20441 Eigenvalues --- 0.21191 0.21444 0.22818 0.23506 0.23766 Eigenvalues --- 0.24656 0.24929 0.24979 0.24986 0.24993 Eigenvalues --- 0.24997 0.25000 0.25040 0.25062 0.25305 Eigenvalues --- 0.25841 0.25992 0.26158 0.26289 0.26522 Eigenvalues --- 0.27120 0.27270 0.27432 0.27520 0.27594 Eigenvalues --- 0.27827 0.27938 0.28061 0.28351 0.28392 Eigenvalues --- 0.29056 0.29812 0.30111 0.30504 0.30588 Eigenvalues --- 0.30620 0.30675 0.30690 0.30745 0.30771 Eigenvalues --- 0.30808 0.30860 0.30883 0.30925 0.30997 Eigenvalues --- 0.31071 0.31125 0.31145 0.31153 0.31262 Eigenvalues --- 0.31563 0.31617 0.31709 0.31760 0.31775 Eigenvalues --- 0.31874 0.31911 0.31940 0.31948 0.31960 Eigenvalues --- 0.32073 0.32289 0.33232 0.33701 0.36027 Eigenvalues --- 0.37422 0.38225 0.38416 0.39775 0.39981 Eigenvalues --- 0.40612 0.40781 0.40791 0.41234 0.41359 Eigenvalues --- 0.41571 0.41732 0.42102 0.42177 0.42340 Eigenvalues --- 0.42761 0.42834 0.43234 0.43509 0.43947 Eigenvalues --- 0.44299 0.44659 0.44699 0.44800 0.46098 Eigenvalues --- 0.46573 0.49681 0.52105 0.52681 0.53171 Eigenvalues --- 0.53219 0.53252 0.53344 0.53409 0.53757 Eigenvalues --- 0.53897 0.53913 0.53993 0.54127 0.54354 Eigenvalues --- 0.54469 0.57218 0.88478 0.90141 0.90430 Eigenvalues --- 0.91405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-4.30336946D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 8.65D-04 SmlDif= 1.00D-05 RMS Error= 0.2274005347D-02 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.00517 -0.00517 Iteration 1 RMS(Cart)= 0.10978125 RMS(Int)= 0.00235041 Iteration 2 RMS(Cart)= 0.00482667 RMS(Int)= 0.00014060 Iteration 3 RMS(Cart)= 0.00001058 RMS(Int)= 0.00014047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014047 ITry= 1 IFail=0 DXMaxC= 6.38D-01 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53927 0.00008 0.00000 0.00154 0.00155 2.54082 R2 2.58612 -0.00026 -0.00001 -0.00380 -0.00382 2.58230 R3 2.85561 0.00000 0.00000 -0.00102 -0.00102 2.85458 R4 2.89288 0.00037 -0.00001 -0.00011 -0.00010 2.89279 R5 2.06656 0.00035 0.00000 0.00269 0.00270 2.06926 R6 2.75496 -0.00237 -0.00002 -0.01234 -0.01240 2.74257 R7 2.62004 0.00036 -0.00001 -0.00222 -0.00223 2.61781 R8 2.90344 -0.00018 -0.00002 -0.00628 -0.00630 2.89714 R9 2.06371 0.00018 -0.00001 -0.00115 -0.00116 2.06255 R10 2.67664 0.00044 0.00001 0.00425 0.00426 2.68090 R11 2.84736 -0.00026 -0.00001 -0.00371 -0.00370 2.84366 R12 2.07622 0.00048 -0.00001 -0.00014 -0.00015 2.07608 R13 2.71153 -0.00019 0.00001 0.00301 0.00302 2.71455 R14 2.05075 -0.00003 0.00000 -0.00092 -0.00092 2.04983 R15 2.71722 -0.00075 -0.00002 -0.00808 -0.00810 2.70912 R16 1.83717 -0.00006 0.00000 0.00120 0.00120 1.83837 R17 1.83345 -0.00006 0.00000 0.00047 0.00048 1.83392 R18 2.54266 0.00159 -0.00001 -0.00040 -0.00041 2.54225 R19 2.28472 0.00096 0.00000 0.00172 0.00171 2.28643 R20 2.72065 0.00030 0.00000 0.00240 0.00241 2.72306 R21 2.05614 0.00071 -0.00001 0.00133 0.00133 2.05747 R22 2.06093 0.00026 -0.00001 -0.00050 -0.00050 2.06043 R23 2.06646 0.00004 -0.00001 -0.00192 -0.00193 2.06453 R24 2.89973 -0.00148 -0.00001 -0.00852 -0.00854 2.89118 R25 2.08216 0.00094 -0.00001 0.00055 0.00053 2.08269 R26 2.69681 -0.00071 0.00001 0.00140 0.00142 2.69823 R27 2.88283 -0.00015 0.00000 -0.00056 -0.00055 2.88228 R28 2.90842 -0.00030 -0.00002 -0.00625 -0.00626 2.90216 R29 2.06519 0.00032 -0.00001 -0.00106 -0.00107 2.06412 R30 2.65941 -0.00099 0.00000 -0.00176 -0.00176 2.65766 R31 2.69708 -0.00080 0.00000 0.00020 0.00020 2.69728 R32 2.92155 -0.00025 0.00000 -0.00067 -0.00067 2.92088 R33 2.06619 0.00044 -0.00001 -0.00091 -0.00092 2.06526 R34 2.67674 0.00037 0.00000 0.00084 0.00085 2.67759 R35 2.91905 0.00011 0.00001 0.00208 0.00209 2.92114 R36 2.07278 0.00042 -0.00001 -0.00004 -0.00005 2.07273 R37 2.66028 0.00027 0.00000 0.00090 0.00091 2.66118 R38 2.06180 0.00035 -0.00001 0.00042 0.00042 2.06222 R39 2.71297 -0.00094 -0.00001 -0.00308 -0.00309 2.70988 R40 1.83684 -0.00019 0.00000 -0.00031 -0.00031 1.83653 R41 1.84244 0.00022 0.00001 0.00234 0.00235 1.84478 R42 2.52142 0.00055 0.00000 0.00065 0.00065 2.52207 R43 2.29803 0.00090 -0.00001 0.00017 0.00016 2.29819 R44 2.72457 -0.00028 0.00000 -0.00122 -0.00122 2.72335 R45 2.06456 0.00017 -0.00001 -0.00109 -0.00110 2.06346 R46 2.06438 0.00016 -0.00001 -0.00108 -0.00108 2.06330 R47 2.05826 0.00024 -0.00001 -0.00126 -0.00127 2.05699 R48 2.90993 -0.00219 -0.00002 -0.00927 -0.00929 2.90064 R49 2.06837 0.00085 0.00000 0.00219 0.00219 2.07056 R50 2.70648 -0.00103 -0.00002 -0.00694 -0.00696 2.69952 R51 2.87481 -0.00040 0.00000 -0.00087 -0.00087 2.87393 R52 2.93528 0.00062 -0.00001 0.00027 0.00026 2.93554 R53 2.06361 0.00032 -0.00001 -0.00046 -0.00046 2.06315 R54 2.69653 -0.00007 0.00000 0.00064 0.00063 2.69716 R55 2.65814 0.00014 0.00000 -0.00019 -0.00019 2.65795 R56 2.90179 0.00019 -0.00001 -0.00202 -0.00202 2.89977 R57 2.07404 0.00027 -0.00001 -0.00053 -0.00054 2.07350 R58 2.67256 -0.00016 0.00000 -0.00034 -0.00034 2.67221 R59 2.96133 -0.00069 -0.00002 -0.01041 -0.01042 2.95091 R60 2.06742 0.00034 -0.00001 0.00011 0.00010 2.06753 R61 2.69274 -0.00036 0.00002 0.00370 0.00371 2.69645 R62 2.06226 0.00019 -0.00001 -0.00131 -0.00132 2.06094 R63 2.70312 0.00029 -0.00001 -0.00291 -0.00293 2.70019 R64 1.84116 -0.00018 0.00000 -0.00008 -0.00008 1.84108 R65 1.83546 -0.00015 0.00000 0.00083 0.00083 1.83629 R66 2.52837 0.00070 -0.00002 -0.00354 -0.00355 2.52482 R67 2.29122 -0.00011 -0.00001 -0.00100 -0.00100 2.29022 R68 2.73893 -0.00093 0.00000 -0.00203 -0.00203 2.73690 R69 2.06372 0.00008 -0.00001 -0.00173 -0.00173 2.06199 R70 2.06158 0.00086 -0.00001 0.00080 0.00080 2.06237 R71 2.05857 0.00025 -0.00001 -0.00117 -0.00118 2.05739 R72 2.91576 -0.00007 0.00000 -0.00002 -0.00002 2.91575 R73 2.07077 0.00024 -0.00001 -0.00088 -0.00089 2.06988 R74 2.70383 -0.00018 0.00000 0.00021 0.00021 2.70404 R75 2.92384 -0.00014 0.00000 -0.00067 -0.00066 2.92318 R76 2.93121 -0.00020 0.00001 0.00176 0.00176 2.93298 R77 2.06907 0.00029 -0.00001 -0.00114 -0.00115 2.06792 R78 2.74386 0.00006 0.00001 0.00483 0.00484 2.74870 R79 2.60207 -0.00034 -0.00002 -0.00569 -0.00571 2.59637 R80 2.91231 0.00002 0.00000 0.00044 0.00044 2.91275 R81 2.07187 0.00019 -0.00001 -0.00282 -0.00283 2.06903 R82 2.70258 0.00046 0.00001 0.00546 0.00547 2.70805 R83 2.90853 0.00012 0.00000 -0.00019 -0.00018 2.90835 R84 2.07033 0.00030 -0.00001 -0.00223 -0.00224 2.06809 R85 2.66397 0.00030 0.00001 0.00316 0.00317 2.66714 R86 2.06995 0.00026 -0.00001 -0.00083 -0.00084 2.06911 R87 1.84723 0.00004 0.00001 0.00140 0.00141 1.84864 R88 1.83118 -0.00020 0.00000 -0.00193 -0.00193 1.82925 R89 1.84699 0.00005 0.00000 -0.00046 -0.00046 1.84653 R90 2.52924 0.00036 -0.00001 -0.00035 -0.00035 2.52889 R91 2.28611 0.00092 -0.00001 -0.00060 -0.00061 2.28550 R92 1.85917 -0.00009 0.00000 -0.00055 -0.00055 1.85861 A1 2.16746 0.00005 0.00001 0.00374 0.00364 2.17110 A2 2.11003 -0.00028 -0.00003 -0.01101 -0.01098 2.09905 A3 2.00429 0.00024 0.00002 0.00697 0.00703 2.01132 A4 1.94410 0.00033 0.00001 0.00692 0.00692 1.95102 A5 1.89941 0.00017 0.00001 0.00452 0.00444 1.90385 A6 1.87499 0.00078 -0.00004 -0.00851 -0.00853 1.86646 A7 1.86640 -0.00036 0.00002 -0.00101 -0.00100 1.86540 A8 1.97697 -0.00058 -0.00001 -0.00741 -0.00742 1.96954 A9 1.90066 -0.00034 0.00002 0.00617 0.00625 1.90691 A10 1.89015 -0.00003 0.00001 0.00236 0.00232 1.89247 A11 1.90147 0.00009 -0.00001 -0.00289 -0.00289 1.89858 A12 1.94297 0.00016 -0.00002 -0.00592 -0.00592 1.93705 A13 1.90696 0.00014 -0.00001 0.00024 0.00026 1.90722 A14 1.95597 -0.00020 0.00000 -0.00197 -0.00198 1.95399 A15 1.86551 -0.00015 0.00004 0.00818 0.00821 1.87372 A16 1.91278 -0.00004 -0.00001 -0.00493 -0.00500 1.90778 A17 1.88375 -0.00006 -0.00001 -0.00361 -0.00360 1.88015 A18 1.85241 0.00007 0.00001 0.00335 0.00336 1.85576 A19 1.91609 0.00006 0.00001 0.00194 0.00195 1.91803 A20 1.96958 0.00003 -0.00001 -0.00042 -0.00040 1.96917 A21 1.92641 -0.00008 0.00002 0.00341 0.00341 1.92983 A22 2.12737 -0.00033 0.00000 -0.00223 -0.00231 2.12505 A23 2.05838 0.00018 0.00000 0.00025 0.00028 2.05866 A24 2.09697 0.00015 0.00000 0.00178 0.00182 2.09878 A25 2.00365 0.00037 0.00002 0.00497 0.00478 2.00843 A26 2.11407 -0.00135 0.00001 0.00052 0.00052 2.11460 A27 1.88104 -0.00007 0.00000 -0.00042 -0.00042 1.88061 A28 1.88496 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-0.02773 3.10099 D138 1.56045 0.00002 0.00000 -0.01511 -0.01513 1.54532 D139 -0.48570 -0.00005 0.00002 -0.01327 -0.01326 -0.49896 D140 -2.62058 -0.00006 0.00000 -0.01514 -0.01515 -2.63573 D141 -0.47810 0.00012 0.00001 -0.01697 -0.01698 -0.49508 D142 -2.52425 0.00005 0.00003 -0.01513 -0.01512 -2.53937 D143 1.62406 0.00004 0.00001 -0.01700 -0.01701 1.60705 D144 -2.60388 0.00017 -0.00001 -0.01854 -0.01856 -2.62243 D145 1.63316 0.00011 0.00000 -0.01670 -0.01669 1.61647 D146 -0.50172 0.00010 -0.00001 -0.01857 -0.01858 -0.52030 D147 -0.64591 -0.00032 0.00000 0.02479 0.02478 -0.62112 D148 -2.74803 -0.00001 0.00001 0.02460 0.02460 -2.72343 D149 1.46004 -0.00017 0.00002 0.02207 0.02207 1.48211 D150 -2.41073 0.00025 -0.00003 0.02267 0.02262 -2.38811 D151 -0.28994 0.00020 -0.00004 0.01800 0.01796 -0.27198 D152 1.71945 0.00039 -0.00004 0.02109 0.02109 1.74054 D153 0.97673 0.00004 0.00005 0.00456 0.00459 0.98132 D154 3.06715 0.00010 0.00004 0.00349 0.00352 3.07067 D155 -1.18269 0.00027 0.00009 0.02125 0.02132 -1.16136 D156 3.01687 0.00003 0.00003 0.00101 0.00102 3.01789 D157 -1.17589 0.00009 0.00001 -0.00006 -0.00005 -1.17595 D158 0.85745 0.00025 0.00006 0.01770 0.01775 0.87520 D159 -1.17525 0.00003 0.00005 0.00512 0.00516 -1.17009 D160 0.91517 0.00009 0.00003 0.00405 0.00409 0.91926 D161 2.94852 0.00026 0.00009 0.02181 0.02189 2.97041 D162 1.11463 0.00011 -0.00003 -0.00933 -0.00934 1.10528 D163 -3.04249 -0.00003 -0.00004 -0.01050 -0.01056 -3.05305 D164 -0.98489 0.00008 -0.00003 -0.00807 -0.00810 -0.99299 D165 -2.43607 0.00153 -0.00012 0.01613 0.01602 -2.42005 D166 -0.36583 -0.00045 -0.00012 -0.00031 -0.00043 -0.36626 D167 1.74597 0.00001 -0.00014 -0.00180 -0.00194 1.74403 D168 1.76642 0.00137 -0.00011 0.01402 0.01392 1.78034 D169 -2.44652 -0.00061 -0.00011 -0.00242 -0.00254 -2.44906 D170 -0.33473 -0.00015 -0.00013 -0.00391 -0.00405 -0.33877 D171 -0.31094 0.00134 -0.00015 0.00215 0.00202 -0.30891 D172 1.75931 -0.00063 -0.00015 -0.01429 -0.01443 1.74488 D173 -2.41208 -0.00017 -0.00017 -0.01578 -0.01594 -2.42802 D174 1.89155 0.00010 0.00037 0.16293 0.16331 2.05486 D175 -0.26329 0.00095 0.00039 0.17581 0.17617 -0.08713 D176 -2.35412 0.00067 0.00039 0.17355 0.17397 -2.18015 D177 2.71939 0.00005 -0.00004 -0.00073 -0.00076 2.71863 D178 -1.45946 0.00001 -0.00002 -0.00156 -0.00159 -1.46105 D179 0.64778 0.00013 -0.00004 -0.00230 -0.00235 0.64544 D180 -3.10631 0.00224 -0.00009 0.05132 0.05115 -3.05516 D181 0.05198 0.00051 0.00012 0.00895 0.00915 0.06113 D182 -1.03867 0.00049 0.00015 0.05136 0.05151 -0.98716 D183 1.07727 -0.00015 0.00014 0.04412 0.04426 1.12153 D184 -3.12449 -0.00005 0.00014 0.04457 0.04471 -3.07978 D185 -2.61141 -0.00001 0.00004 0.00319 0.00322 -2.60819 D186 1.54881 -0.00010 0.00005 0.00470 0.00475 1.55355 D187 -0.54212 -0.00001 0.00003 0.00238 0.00241 -0.53971 D188 1.64127 0.00012 0.00003 0.00136 0.00138 1.64265 D189 -0.48170 0.00004 0.00004 0.00287 0.00291 -0.47879 D190 -2.57263 0.00012 0.00002 0.00055 0.00058 -2.57205 D191 -0.54680 0.00004 0.00003 0.00171 0.00174 -0.54506 D192 -2.66977 -0.00005 0.00004 0.00323 0.00327 -2.66650 D193 1.52249 0.00004 0.00002 0.00091 0.00093 1.52342 D194 -0.62162 -0.00001 -0.00004 -0.00873 -0.00877 -0.63039 D195 -2.68384 0.00007 -0.00004 -0.00781 -0.00784 -2.69169 D196 1.59490 0.00009 -0.00005 -0.01070 -0.01076 1.58414 D197 2.44049 -0.00001 0.00005 0.00123 0.00128 2.44177 D198 -0.72066 -0.00009 0.00006 -0.00823 -0.00817 -0.72883 D199 -1.76438 -0.00001 0.00003 -0.00139 -0.00136 -1.76573 D200 1.35766 -0.00008 0.00005 -0.01085 -0.01081 1.34685 D201 0.22049 -0.00015 0.00005 0.00332 0.00338 0.22387 D202 -2.94067 -0.00022 0.00007 -0.00614 -0.00607 -2.94673 D203 1.56730 -0.00007 -0.00006 -0.02137 -0.02143 1.54587 D204 -0.52692 -0.00016 -0.00005 -0.02360 -0.02365 -0.55057 D205 -2.63070 0.00015 -0.00005 -0.01854 -0.01859 -2.64929 D206 -0.53157 -0.00010 -0.00002 -0.00843 -0.00845 -0.54002 D207 -2.62578 -0.00019 -0.00002 -0.01066 -0.01067 -2.63645 D208 1.55362 0.00012 -0.00001 -0.00560 -0.00561 1.54801 D209 -2.61067 0.00010 -0.00005 -0.01505 -0.01510 -2.62576 D210 1.57830 0.00001 -0.00004 -0.01728 -0.01732 1.56098 D211 -0.52548 0.00032 -0.00004 -0.01222 -0.01226 -0.53774 D212 1.17158 0.00016 0.00002 0.01166 0.01169 1.18327 D213 -0.95149 0.00018 0.00004 0.01990 0.01991 -0.93159 D214 -2.98677 -0.00013 0.00003 0.01225 0.01228 -2.97449 D215 0.76185 -0.00024 -0.00022 -0.09083 -0.09105 0.67080 D216 2.90107 -0.00028 -0.00021 -0.08773 -0.08796 2.81312 D217 -1.33425 -0.00017 -0.00022 -0.08848 -0.08868 -1.42294 D218 -0.51282 -0.00004 0.00003 0.00447 0.00451 -0.50831 D219 1.52692 -0.00001 0.00003 -0.00105 -0.00101 1.52591 D220 -2.72963 -0.00008 0.00004 -0.00180 -0.00177 -2.73140 D221 1.57827 0.00000 0.00003 0.00547 0.00550 1.58377 D222 -2.66518 0.00003 0.00003 -0.00005 -0.00002 -2.66520 D223 -0.63854 -0.00004 0.00003 -0.00080 -0.00078 -0.63932 D224 -2.61566 0.00015 0.00004 0.01128 0.01133 -2.60432 D225 -0.57591 0.00017 0.00004 0.00576 0.00581 -0.57010 D226 1.45073 0.00011 0.00005 0.00500 0.00506 1.45578 D227 1.66838 0.00054 0.00038 0.16547 0.16587 1.83425 D228 -2.48487 0.00044 0.00039 0.16384 0.16421 -2.32065 D229 -0.41423 0.00075 0.00040 0.17100 0.17139 -0.24284 D230 -1.04281 0.00002 -0.00005 -0.00010 -0.00015 -1.04297 D231 1.04339 0.00007 -0.00004 -0.00006 -0.00010 1.04329 D232 3.13480 -0.00010 -0.00002 0.00255 0.00253 3.13733 D233 -3.07272 0.00009 -0.00004 0.00710 0.00706 -3.06566 D234 -0.98652 0.00014 -0.00003 0.00714 0.00711 -0.97941 D235 1.10489 -0.00002 -0.00001 0.00976 0.00975 1.11463 D236 1.17597 0.00021 -0.00005 0.00808 0.00804 1.18401 D237 -3.02101 0.00026 -0.00004 0.00812 0.00809 -3.01292 D238 -0.92960 0.00010 -0.00002 0.01074 0.01072 -0.91888 D239 1.03293 0.00019 -0.00001 0.01267 0.01266 1.04558 D240 -1.16597 0.00009 -0.00001 0.00655 0.00653 -1.15944 D241 3.06643 0.00011 -0.00002 0.00891 0.00890 3.07533 D242 -0.01070 -0.00021 0.00002 -0.00861 -0.00859 -0.01929 D243 -3.13289 -0.00015 0.00000 0.00078 0.00078 -3.13211 Item Value Threshold Converged? Maximum Force 0.002839 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.638264 0.001800 NO RMS Displacement 0.109923 0.001200 NO Predicted change in Energy=-1.303192D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:17:13 2014, MaxMem= 1048576000 cpu: 2.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -7.319797 -0.071775 0.829398 2 6 0 -5.520588 0.283171 -0.684346 3 6 0 -6.390013 1.354671 -1.347165 4 6 0 -7.826151 0.825812 -1.437742 5 6 0 -8.229254 0.250230 -0.107087 6 1 0 -6.010871 1.541891 -2.353381 7 1 0 -8.478813 1.672129 -1.692165 8 1 0 -9.278099 0.118353 0.136137 9 1 0 -5.609200 -0.683156 -1.191691 10 8 0 -5.970441 0.085003 0.681175 11 8 0 -4.222679 0.767214 -0.672123 12 8 0 -6.319607 2.578912 -0.633790 13 1 0 -6.697011 2.429181 0.250254 14 8 0 -7.831349 -0.150230 -2.491681 15 1 0 -8.648980 -0.667767 -2.417855 16 6 0 -7.765480 -0.569284 2.184280 17 8 0 -7.047893 -1.528765 2.796083 18 8 0 -8.726873 -0.077112 2.729634 19 6 0 -6.086236 -2.339735 2.093249 20 1 0 -5.099237 -1.880137 2.096712 21 1 0 -6.061121 -3.285125 2.635864 22 1 0 -6.390980 -2.523899 1.060402 23 6 0 -2.289643 -0.752639 -0.514710 24 6 0 -0.787855 0.984232 -1.167572 25 6 0 -1.586828 2.056423 -0.412194 26 6 0 -2.452007 1.446615 0.714158 27 6 0 -3.232801 0.213592 0.204730 28 1 0 -1.588136 -1.134929 0.244497 29 1 0 -2.258529 2.526642 -1.134772 30 1 0 -1.793345 1.125367 1.530260 31 1 0 -3.717923 -0.282501 1.047014 32 1 0 -0.366653 1.394041 -2.088294 33 8 0 -1.571742 -0.112000 -1.569664 34 8 0 0.280303 0.601406 -0.301673 35 8 0 -0.723897 3.080836 0.049964 36 1 0 -0.018859 2.637709 0.551016 37 8 0 -3.337717 2.395276 1.260683 38 1 0 -4.042405 2.505977 0.594230 39 6 0 -3.001683 -1.980103 -1.073882 40 8 0 -2.330383 -2.546242 -2.078900 41 8 0 -4.013332 -2.436646 -0.576738 42 6 0 -2.900064 -3.764784 -2.596085 43 1 0 -2.949651 -4.524163 -1.813007 44 1 0 -3.904345 -3.579972 -2.982611 45 1 0 -2.230882 -4.076609 -3.395971 46 6 0 2.637593 0.588651 -0.715413 47 6 0 3.623661 -0.901790 0.832452 48 6 0 2.863754 -1.991985 0.028004 49 6 0 1.406210 -1.565963 -0.192775 50 6 0 1.321690 -0.178622 -0.904532 51 1 0 3.368904 0.187078 -1.425672 52 1 0 2.859813 -2.902727 0.639958 53 1 0 0.920335 -2.317677 -0.821966 54 1 0 1.126586 -0.306455 -1.969900 55 1 0 3.525102 -1.074269 1.905998 56 8 0 3.092831 0.406977 0.626392 57 8 0 4.974926 -0.944985 0.444459 58 8 0 3.441575 -2.234208 -1.239694 59 1 0 4.337903 -2.581109 -1.080231 60 8 0 0.750337 -1.541652 1.074224 61 1 0 0.468793 -0.624732 1.229909 62 6 0 2.428468 2.055686 -1.057421 63 8 0 2.629380 2.887971 -0.031732 64 8 0 2.083605 2.396917 -2.168012 65 6 0 2.323239 4.274223 -0.318396 66 1 0 2.901264 4.618071 -1.177628 67 1 0 1.256613 4.374611 -0.526479 68 1 0 2.597022 4.820900 0.582442 69 6 0 7.256003 -1.511105 0.957559 70 6 0 7.513264 0.493287 -0.371627 71 6 0 6.749349 1.402908 0.627338 72 6 0 6.240153 0.615175 1.850445 73 6 0 5.960796 -0.850845 1.474459 74 1 0 7.790044 -1.936311 1.814151 75 1 0 5.892025 1.843745 0.108269 76 1 0 7.053999 0.618385 2.582104 77 1 0 5.605093 -1.390339 2.358362 78 1 0 6.830703 0.045802 -1.100566 79 8 0 8.164920 -0.576582 0.367592 80 8 0 8.478497 1.187481 -1.060195 81 1 0 8.859075 1.799858 -0.399025 82 8 0 7.634164 2.429457 1.093069 83 1 0 7.396240 3.261891 0.660104 84 8 0 5.140814 1.231677 2.485578 85 1 0 4.411486 1.301269 1.839017 86 6 0 6.982962 -2.671832 -0.027833 87 8 0 7.834051 -2.698061 -1.060218 88 8 0 6.110777 -3.494942 0.128732 89 1 0 8.436061 -1.929762 -0.939209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1304737 0.0229112 0.0216613 Leave Link 202 at Sat Mar 29 18:17:13 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 7775.8695515969 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 Sat Mar 29 18:17:13 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= 1.03D-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= 705 705 705 705 705 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:17:15 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 Sat Mar 29 18:17:16 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= 0.017073 -0.002139 -0.008659 Rot= 1.000000 0.000198 0.000116 0.000322 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= -2856.86977444263 Leave Link 401 at Sat Mar 29 18:17:21 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= -2856.91851778779 DIIS: error= 3.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.91851778779 IErMin= 1 ErrMin= 3.01D-03 ErrMax= 3.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-02 BMatP= 2.69D-02 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.01D-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=3.59D-04 MaxDP=2.84D-02 OVMax= 2.65D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.59D-04 CP: 1.00D+00 E= -2856.96804448007 Delta-E= -0.049526692284 Rises=F Damp=F DIIS: error= 5.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96804448007 IErMin= 2 ErrMin= 5.09D-04 ErrMax= 5.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-04 BMatP= 2.69D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.09D-03 Coeff-Com: -0.404D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.402D-01 0.104D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=8.40D-05 MaxDP=6.47D-03 DE=-4.95D-02 OVMax= 9.86D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 8.13D-05 CP: 1.00D+00 1.06D+00 E= -2856.96784987917 Delta-E= 0.000194600905 Rises=F Damp=F DIIS: error= 8.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96804448007 IErMin= 2 ErrMin= 5.09D-04 ErrMax= 8.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-03 BMatP= 7.23D-04 IDIUse=3 WtCom= 2.58D-01 WtEn= 7.42D-01 Coeff-Com: -0.475D-01 0.638D+00 0.410D+00 Coeff-En: 0.000D+00 0.559D+00 0.441D+00 Coeff: -0.122D-01 0.579D+00 0.433D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=5.22D-05 MaxDP=4.25D-03 DE= 1.95D-04 OVMax= 9.07D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.27D-05 CP: 1.00D+00 1.08D+00 4.32D-01 E= -2856.96890282290 Delta-E= -0.001052943735 Rises=F Damp=F DIIS: error= 2.14D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96890282290 IErMin= 4 ErrMin= 2.14D-04 ErrMax= 2.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 7.23D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 Coeff-Com: -0.198D-01 0.214D+00 0.255D+00 0.550D+00 Coeff-En: 0.000D+00 0.000D+00 0.297D-01 0.970D+00 Coeff: -0.198D-01 0.214D+00 0.255D+00 0.551D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=1.42D-03 DE=-1.05D-03 OVMax= 3.40D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.93D-06 CP: 1.00D+00 1.08D+00 5.16D-01 6.97D-01 E= -2856.96897831686 Delta-E= -0.000075493956 Rises=F Damp=F DIIS: error= 9.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96897831686 IErMin= 5 ErrMin= 9.25D-05 ErrMax= 9.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 1.08D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-02 0.564D-01 0.115D+00 0.369D+00 0.466D+00 Coeff: -0.660D-02 0.564D-01 0.115D+00 0.369D+00 0.466D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.88D-06 MaxDP=4.86D-04 DE=-7.55D-05 OVMax= 9.55D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96877914202 Delta-E= 0.000199174841 Rises=F Damp=F DIIS: error= 7.41D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96877914202 IErMin= 1 ErrMin= 7.41D-05 ErrMax= 7.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-06 BMatP= 7.69D-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=4.88D-06 MaxDP=4.86D-04 DE= 1.99D-04 OVMax= 4.72D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.17D-05 CP: 1.00D+00 E= -2856.96878294705 Delta-E= -0.000003805038 Rises=F Damp=F DIIS: error= 6.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96878294705 IErMin= 2 ErrMin= 6.78D-05 ErrMax= 6.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-06 BMatP= 7.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D+00 0.614D+00 Coeff: 0.386D+00 0.614D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.96D-06 MaxDP=4.40D-04 DE=-3.81D-06 OVMax= 6.88D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.94D-06 CP: 1.00D+00 9.84D-01 E= -2856.96878300993 Delta-E= -0.000000062875 Rises=F Damp=F DIIS: error= 7.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.96878300993 IErMin= 2 ErrMin= 6.78D-05 ErrMax= 7.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-06 BMatP= 4.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.901D-02 0.495D+00 0.496D+00 Coeff: 0.901D-02 0.495D+00 0.496D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=2.60D-04 DE=-6.29D-08 OVMax= 4.04D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.23D-07 CP: 1.00D+00 1.00D+00 5.05D-01 E= -2856.96878604597 Delta-E= -0.000003036044 Rises=F Damp=F DIIS: error= 7.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96878604597 IErMin= 4 ErrMin= 7.79D-06 ErrMax= 7.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 4.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-02 0.288D+00 0.306D+00 0.412D+00 Coeff: -0.515D-02 0.288D+00 0.306D+00 0.412D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.61D-07 MaxDP=2.52D-05 DE=-3.04D-06 OVMax= 5.18D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 1.00D+00 1.00D+00 5.16D-01 5.03D-01 E= -2856.96878612772 Delta-E= -0.000000081742 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96878612772 IErMin= 5 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-09 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-02 0.123D+00 0.132D+00 0.215D+00 0.533D+00 Coeff: -0.302D-02 0.123D+00 0.132D+00 0.215D+00 0.533D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=8.32D-08 MaxDP=4.12D-06 DE=-8.17D-08 OVMax= 8.39D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.37D-08 CP: 1.00D+00 1.00D+00 5.16D-01 5.04D-01 7.06D-01 E= -2856.96878612979 Delta-E= -0.000000002074 Rises=F Damp=F DIIS: error= 3.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96878612979 IErMin= 6 ErrMin= 3.18D-07 ErrMax= 3.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 2.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.997D-03 0.326D-01 0.353D-01 0.656D-01 0.265D+00 0.603D+00 Coeff: -0.997D-03 0.326D-01 0.353D-01 0.656D-01 0.265D+00 0.603D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=1.85D-06 DE=-2.07D-09 OVMax= 2.70D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.06D-08 CP: 1.00D+00 1.00D+00 5.16D-01 5.11D-01 7.51D-01 CP: 8.60D-01 E= -2856.96878613005 Delta-E= -0.000000000266 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.96878613005 IErMin= 7 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-11 BMatP= 2.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.891D-04-0.162D-02-0.157D-02 0.288D-02 0.752D-01 0.389D+00 Coeff-Com: 0.536D+00 Coeff: -0.891D-04-0.162D-02-0.157D-02 0.288D-02 0.752D-01 0.389D+00 Coeff: 0.536D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=1.34D-06 DE=-2.66D-10 OVMax= 1.49D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.66D-09 CP: 1.00D+00 1.00D+00 5.16D-01 5.13D-01 7.68D-01 CP: 9.09D-01 6.82D-01 E= -2856.96878613031 Delta-E= -0.000000000258 Rises=F Damp=F DIIS: error= 7.60D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.96878613031 IErMin= 8 ErrMin= 7.60D-08 ErrMax= 7.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 7.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.915D-04-0.591D-02-0.629D-02-0.799D-02 0.819D-02 0.157D+00 Coeff-Com: 0.344D+00 0.511D+00 Coeff: 0.915D-04-0.591D-02-0.629D-02-0.799D-02 0.819D-02 0.157D+00 Coeff: 0.344D+00 0.511D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.12D-09 MaxDP=4.40D-07 DE=-2.58D-10 OVMax= 5.02D-07 SCF Done: E(RB3LYP) = -2856.96878613 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0086 KE= 2.832611120035D+03 PE=-2.224369207109D+04 EE= 8.778242613329D+03 Leave Link 502 at Sat Mar 29 18:20:43 2014, MaxMem= 1048576000 cpu: 1602.0 (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 Sat Mar 29 18:20:43 2014, MaxMem= 1048576000 cpu: 4.2 (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 Sat Mar 29 18:20:43 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 18:21:38 2014, MaxMem= 1048576000 cpu: 436.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.72847311D-01-4.48292614D-01-9.71788416D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001642949 -0.000950906 -0.001068547 2 6 -0.002647342 -0.000146324 0.000616455 3 6 -0.000703190 -0.001659812 0.000351744 4 6 -0.000085159 -0.001638334 -0.000378229 5 6 0.000128091 0.000550152 -0.000315438 6 1 0.000493646 0.001424142 -0.000111436 7 1 -0.000934887 -0.000032184 -0.000487300 8 1 -0.000089579 0.000145154 0.000260250 9 1 -0.000228522 0.000556571 0.000076132 10 8 -0.001015972 0.000671036 -0.000210537 11 8 0.003179851 -0.000539704 -0.001424359 12 8 0.000350293 0.000220988 -0.000767578 13 1 -0.000103354 0.000322290 -0.000575676 14 8 -0.000207868 0.001430282 0.000285548 15 1 0.000289199 0.000293193 0.000224127 16 6 0.004952058 0.004655805 0.001511449 17 8 0.000008881 -0.000566835 -0.000097399 18 8 -0.001029534 -0.003339602 -0.000091516 19 6 -0.002600222 -0.001620031 -0.001163615 20 1 0.000164106 0.000982602 0.000980823 21 1 0.000141458 -0.000564076 0.000707303 22 1 0.000299000 -0.000061721 0.000146986 23 6 -0.000511723 0.002094473 -0.000362986 24 6 -0.001331361 0.000304170 -0.000301364 25 6 -0.001505683 -0.000047439 -0.000226082 26 6 0.000336245 0.000823866 0.001023355 27 6 -0.000331043 0.001713343 -0.000360661 28 1 0.001647127 -0.001044158 -0.001279138 29 1 -0.000622484 0.000455628 -0.000482827 30 1 0.000357880 0.000257313 0.000632697 31 1 0.000762827 -0.000266645 -0.000122091 32 1 0.000026789 -0.000254490 -0.000764534 33 8 0.000618004 -0.000246849 0.000879340 34 8 -0.003254681 -0.002151191 -0.000029754 35 8 -0.000827716 -0.000801932 0.000737586 36 1 0.000071123 0.000050621 0.000714275 37 8 0.000291415 -0.001080316 -0.000148798 38 1 -0.000562606 0.000924288 0.000548508 39 6 0.002845448 -0.001608204 0.003858489 40 8 -0.001017803 0.000279980 -0.000370756 41 8 -0.000919101 -0.000233379 -0.001577400 42 6 0.000037935 0.000331653 -0.000244865 43 1 0.000052769 -0.000326038 0.000495750 44 1 -0.000487574 0.000107353 -0.000227455 45 1 0.000357650 -0.000302941 -0.000528422 46 6 0.002995100 0.000580063 -0.002100964 47 6 -0.001745462 -0.000581989 -0.000054063 48 6 -0.000330892 0.000636931 0.001049989 49 6 -0.002446842 0.000594007 0.001697514 50 6 0.002793790 0.001026929 0.000766101 51 1 0.001071081 0.000402810 0.000595978 52 1 0.000291840 -0.000720537 -0.000057689 53 1 -0.000573962 -0.000721240 -0.000114981 54 1 -0.000843342 -0.000028515 -0.000403590 55 1 -0.000197555 -0.000047527 0.000224821 56 8 0.001580865 -0.000647501 -0.000193660 57 8 -0.000261789 0.000938916 -0.001066461 58 8 -0.000543542 0.000202641 -0.000184203 59 1 -0.000519735 -0.000264864 0.000711624 60 8 0.001835027 -0.002051564 -0.000217694 61 1 0.000347270 0.000382007 -0.001317711 62 6 -0.000729964 -0.002699869 -0.000169334 63 8 -0.000154051 0.001867526 0.001424467 64 8 0.000250277 -0.000093607 -0.001917745 65 6 0.000526702 0.001423198 0.000221030 66 1 0.000477485 0.000389695 -0.000246855 67 1 -0.000116399 -0.000018263 -0.000290098 68 1 0.000474009 0.000173451 0.000676177 69 6 -0.001153679 0.001044118 -0.000580931 70 6 -0.001028081 -0.000000221 0.000810554 71 6 -0.000537508 -0.000466496 0.000899134 72 6 0.000160111 -0.000952382 -0.000209445 73 6 -0.000027077 0.000468948 -0.000109785 74 1 0.000646269 0.000000135 0.000234521 75 1 -0.000244327 0.000528737 -0.000904224 76 1 0.000469078 0.000288946 0.000985528 77 1 0.000328094 -0.000283395 0.000644681 78 1 -0.000918982 0.000053475 -0.000250189 79 8 0.001242991 -0.000395993 0.000015019 80 8 0.000129720 -0.000320740 0.001091686 81 1 0.000750473 0.000245982 0.000067261 82 8 0.001086778 -0.000318153 -0.001660906 83 1 -0.000855125 0.000312458 0.000737484 84 8 0.000507133 0.000217289 -0.000893860 85 1 -0.000233332 -0.000086848 -0.000186588 86 6 0.001791464 0.000726321 0.000921841 87 8 -0.000347114 -0.000183652 -0.000321965 88 8 -0.001348372 -0.001039800 -0.000207748 89 1 0.000650131 0.000306780 -0.000446767 ------------------------------------------------------------------- Cartesian Forces: Max 0.004952058 RMS 0.001057421 Leave Link 716 at Sat Mar 29 18:21:38 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 0.004988906 RMS 0.000975239 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 = .97524D-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= -5.45D-04 DEPred=-1.30D-03 R= 4.18D-01 Trust test= 4.18D-01 RLast= 7.00D-01 DXMaxT set to 6.00D-01 ITU= 0 1 0 -1 0 0 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00192 0.00325 0.00353 0.00457 0.00485 Eigenvalues --- 0.00513 0.00533 0.00555 0.00609 0.00694 Eigenvalues --- 0.00726 0.00962 0.01007 0.01049 0.01261 Eigenvalues --- 0.01276 0.01282 0.01306 0.01344 0.01366 Eigenvalues --- 0.01393 0.01410 0.01427 0.01460 0.01491 Eigenvalues --- 0.01502 0.01524 0.01542 0.01570 0.01580 Eigenvalues --- 0.01598 0.01613 0.01643 0.01721 0.01840 Eigenvalues --- 0.01917 0.02120 0.02241 0.02256 0.02386 Eigenvalues --- 0.02597 0.02770 0.02956 0.03051 0.03104 Eigenvalues --- 0.03250 0.03531 0.03646 0.04244 0.04301 Eigenvalues --- 0.04366 0.04457 0.04480 0.04485 0.04588 Eigenvalues --- 0.04629 0.04747 0.04838 0.04879 0.04937 Eigenvalues --- 0.05008 0.05022 0.05065 0.05105 0.05182 Eigenvalues --- 0.05303 0.05339 0.05508 0.05556 0.05609 Eigenvalues --- 0.05890 0.05911 0.05938 0.06045 0.06283 Eigenvalues --- 0.06323 0.06343 0.06650 0.06667 0.06746 Eigenvalues --- 0.06786 0.06851 0.07065 0.07078 0.07120 Eigenvalues --- 0.07214 0.07231 0.07354 0.07424 0.07546 Eigenvalues --- 0.07704 0.08204 0.08526 0.08615 0.09291 Eigenvalues --- 0.09361 0.09495 0.09640 0.10022 0.10231 Eigenvalues --- 0.10323 0.10669 0.10701 0.10737 0.10837 Eigenvalues --- 0.11327 0.11456 0.11583 0.11715 0.12632 Eigenvalues --- 0.13029 0.14301 0.15166 0.15287 0.15782 Eigenvalues --- 0.15858 0.15955 0.15965 0.15984 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16009 Eigenvalues --- 0.16033 0.16079 0.16105 0.16233 0.16656 Eigenvalues --- 0.16708 0.16854 0.16967 0.17406 0.17800 Eigenvalues --- 0.18327 0.19147 0.19276 0.19380 0.19437 Eigenvalues --- 0.19761 0.20040 0.20161 0.20326 0.20407 Eigenvalues --- 0.21166 0.21401 0.23477 0.23617 0.23865 Eigenvalues --- 0.24684 0.24944 0.24967 0.24979 0.24995 Eigenvalues --- 0.24998 0.25005 0.25053 0.25231 0.25618 Eigenvalues --- 0.25895 0.26049 0.26155 0.26472 0.26801 Eigenvalues --- 0.27182 0.27354 0.27443 0.27546 0.27646 Eigenvalues --- 0.27889 0.27917 0.28071 0.28346 0.28410 Eigenvalues --- 0.28883 0.30041 0.30444 0.30549 0.30598 Eigenvalues --- 0.30626 0.30682 0.30725 0.30746 0.30807 Eigenvalues --- 0.30859 0.30878 0.30918 0.30994 0.31068 Eigenvalues --- 0.31125 0.31144 0.31152 0.31189 0.31344 Eigenvalues --- 0.31562 0.31601 0.31707 0.31760 0.31775 Eigenvalues --- 0.31871 0.31915 0.31940 0.31946 0.31948 Eigenvalues --- 0.32266 0.33078 0.33696 0.35125 0.36139 Eigenvalues --- 0.36937 0.38216 0.38473 0.39771 0.39989 Eigenvalues --- 0.40688 0.40780 0.40806 0.41232 0.41419 Eigenvalues --- 0.41692 0.41910 0.42105 0.42266 0.42627 Eigenvalues --- 0.42779 0.43074 0.43445 0.43704 0.44106 Eigenvalues --- 0.44308 0.44656 0.44783 0.45117 0.46102 Eigenvalues --- 0.46836 0.49802 0.52519 0.52926 0.53171 Eigenvalues --- 0.53231 0.53274 0.53353 0.53408 0.53757 Eigenvalues --- 0.53899 0.53922 0.54013 0.54126 0.54375 Eigenvalues --- 0.54510 0.57296 0.88430 0.90116 0.90494 Eigenvalues --- 0.91469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-8.69259784D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 8.65D-04 SmlDif= 1.00D-05 RMS Error= 0.2106532791D-02 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.57870 0.35157 0.06973 Iteration 1 RMS(Cart)= 0.08121835 RMS(Int)= 0.00104403 Iteration 2 RMS(Cart)= 0.00246409 RMS(Int)= 0.00007456 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00007455 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007455 ITry= 1 IFail=0 DXMaxC= 4.27D-01 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54082 0.00062 -0.00070 0.00177 0.00106 2.54189 R2 2.58230 -0.00032 0.00175 -0.00400 -0.00225 2.58005 R3 2.85458 0.00138 0.00042 0.00035 0.00077 2.85535 R4 2.89279 0.00114 0.00012 0.00320 0.00332 2.89611 R5 2.06926 -0.00051 -0.00116 0.00003 -0.00113 2.06813 R6 2.74257 0.00012 0.00555 -0.00852 -0.00294 2.73962 R7 2.61781 0.00395 0.00110 0.00331 0.00441 2.62222 R8 2.89714 0.00093 0.00292 -0.00242 0.00050 2.89764 R9 2.06255 0.00052 0.00061 -0.00106 -0.00045 2.06210 R10 2.68090 -0.00019 -0.00195 0.00280 0.00085 2.68175 R11 2.84366 0.00067 0.00169 -0.00056 0.00112 2.84478 R12 2.07608 0.00064 0.00020 0.00037 0.00056 2.07664 R13 2.71455 -0.00155 -0.00145 -0.00003 -0.00148 2.71307 R14 2.04983 0.00013 0.00044 -0.00096 -0.00052 2.04931 R15 2.70912 0.00186 0.00368 -0.00384 -0.00015 2.70897 R16 1.83837 -0.00053 -0.00057 0.00026 -0.00031 1.83806 R17 1.83392 -0.00038 -0.00023 -0.00002 -0.00025 1.83367 R18 2.54225 0.00051 0.00037 0.00022 0.00059 2.54284 R19 2.28643 -0.00058 -0.00068 0.00064 -0.00005 2.28638 R20 2.72306 -0.00093 -0.00107 0.00073 -0.00034 2.72272 R21 2.05747 0.00057 -0.00048 0.00156 0.00108 2.05855 R22 2.06043 0.00085 0.00031 0.00039 0.00070 2.06113 R23 2.06453 -0.00021 0.00094 -0.00236 -0.00143 2.06310 R24 2.89118 0.00139 0.00367 -0.00519 -0.00151 2.88967 R25 2.08269 0.00053 -0.00004 0.00096 0.00092 2.08361 R26 2.69823 -0.00135 -0.00076 -0.00144 -0.00221 2.69602 R27 2.88228 0.00048 0.00020 0.00025 0.00045 2.88273 R28 2.90216 0.00227 0.00294 0.00086 0.00380 2.90596 R29 2.06412 0.00056 0.00060 -0.00073 -0.00013 2.06399 R30 2.65766 -0.00112 0.00072 -0.00286 -0.00215 2.65551 R31 2.69728 0.00161 -0.00015 0.00216 0.00201 2.69929 R32 2.92088 -0.00041 0.00031 -0.00056 -0.00025 2.92063 R33 2.06526 0.00090 0.00055 0.00001 0.00055 2.06581 R34 2.67759 -0.00053 -0.00041 0.00046 0.00005 2.67764 R35 2.92114 0.00012 -0.00099 0.00066 -0.00033 2.92081 R36 2.07273 0.00061 0.00013 0.00030 0.00043 2.07316 R37 2.66118 0.00022 -0.00041 0.00095 0.00054 2.66172 R38 2.06222 -0.00031 -0.00011 -0.00127 -0.00138 2.06085 R39 2.70988 0.00347 0.00143 0.00327 0.00470 2.71457 R40 1.83653 0.00040 0.00013 0.00031 0.00044 1.83697 R41 1.84478 0.00013 -0.00107 0.00218 0.00111 1.84589 R42 2.52207 0.00010 -0.00022 0.00037 0.00016 2.52223 R43 2.29819 0.00021 0.00001 0.00006 0.00008 2.29827 R44 2.72335 0.00035 0.00053 -0.00024 0.00029 2.72364 R45 2.06346 0.00057 0.00056 -0.00036 0.00021 2.06367 R46 2.06330 0.00055 0.00055 -0.00041 0.00015 2.06345 R47 2.05699 0.00070 0.00066 -0.00043 0.00023 2.05722 R48 2.90064 0.00499 0.00418 0.00242 0.00660 2.90724 R49 2.07056 0.00018 -0.00085 0.00044 -0.00042 2.07014 R50 2.69952 0.00056 0.00314 -0.00572 -0.00258 2.69695 R51 2.87393 0.00097 0.00032 -0.00014 0.00018 2.87412 R52 2.93554 -0.00041 -0.00003 0.00105 0.00102 2.93656 R53 2.06315 0.00024 0.00032 -0.00106 -0.00074 2.06241 R54 2.69716 -0.00092 -0.00025 0.00052 0.00027 2.69743 R55 2.65795 0.00087 0.00011 0.00053 0.00064 2.65860 R56 2.89977 -0.00058 0.00095 -0.00310 -0.00216 2.89762 R57 2.07350 0.00056 0.00034 -0.00009 0.00025 2.07375 R58 2.67221 -0.00089 0.00014 -0.00156 -0.00142 2.67079 R59 2.95091 0.00195 0.00469 -0.00435 0.00033 2.95124 R60 2.06753 0.00082 0.00006 0.00078 0.00084 2.06837 R61 2.69645 -0.00240 -0.00177 -0.00011 -0.00188 2.69457 R62 2.06094 0.00055 0.00069 -0.00087 -0.00018 2.06076 R63 2.70019 0.00120 0.00142 -0.00073 0.00070 2.70089 R64 1.84108 -0.00027 0.00003 -0.00008 -0.00005 1.84103 R65 1.83629 0.00005 -0.00040 0.00061 0.00021 1.83650 R66 2.52482 0.00397 0.00171 0.00080 0.00251 2.52733 R67 2.29022 0.00166 0.00052 0.00036 0.00088 2.29111 R68 2.73690 0.00152 0.00087 0.00067 0.00154 2.73844 R69 2.06199 0.00056 0.00085 -0.00089 -0.00004 2.06195 R70 2.06237 0.00017 -0.00025 0.00043 0.00018 2.06255 R71 2.05739 0.00077 0.00062 -0.00027 0.00035 2.05774 R72 2.91575 0.00033 -0.00001 0.00139 0.00137 2.91712 R73 2.06988 0.00050 0.00051 -0.00065 -0.00014 2.06974 R74 2.70404 -0.00043 -0.00013 -0.00099 -0.00112 2.70292 R75 2.92318 0.00005 0.00024 -0.00048 -0.00024 2.92294 R76 2.93298 -0.00100 -0.00087 -0.00167 -0.00253 2.93045 R77 2.06792 0.00072 0.00063 -0.00014 0.00049 2.06841 R78 2.74870 0.00002 -0.00219 0.00387 0.00169 2.75039 R79 2.59637 0.00000 0.00262 -0.00514 -0.00251 2.59385 R80 2.91275 -0.00035 -0.00021 0.00000 -0.00021 2.91254 R81 2.06903 0.00083 0.00139 -0.00114 0.00025 2.06929 R82 2.70805 -0.00016 -0.00250 0.00444 0.00194 2.71000 R83 2.90835 -0.00020 0.00011 0.00033 0.00043 2.90878 R84 2.06809 0.00101 0.00114 -0.00054 0.00061 2.06869 R85 2.66714 -0.00064 -0.00147 0.00140 -0.00007 2.66707 R86 2.06911 0.00055 0.00048 -0.00031 0.00017 2.06928 R87 1.84864 0.00049 -0.00067 0.00175 0.00109 1.84973 R88 1.82925 0.00015 0.00088 -0.00131 -0.00043 1.82881 R89 1.84653 0.00029 0.00021 0.00031 0.00053 1.84706 R90 2.52889 0.00079 0.00022 0.00013 0.00035 2.52924 R91 2.28550 0.00165 0.00039 0.00046 0.00085 2.28635 R92 1.85861 0.00058 0.00024 -0.00005 0.00019 1.85880 A1 2.17110 -0.00050 -0.00167 0.00140 -0.00023 2.17088 A2 2.09905 0.00096 0.00500 -0.00595 -0.00098 2.09807 A3 2.01132 -0.00046 -0.00317 0.00445 0.00126 2.01258 A4 1.95102 -0.00026 -0.00304 0.00403 0.00100 1.95202 A5 1.90385 -0.00009 -0.00205 0.00401 0.00200 1.90584 A6 1.86646 0.00060 0.00418 -0.00216 0.00200 1.86846 A7 1.86540 -0.00011 0.00013 -0.00539 -0.00525 1.86015 A8 1.96954 -0.00018 0.00332 -0.00702 -0.00370 1.96584 A9 1.90691 0.00004 -0.00285 0.00714 0.00425 1.91116 A10 1.89247 -0.00016 -0.00115 0.00270 0.00157 1.89404 A11 1.89858 0.00025 0.00141 -0.00040 0.00100 1.89958 A12 1.93705 0.00046 0.00283 -0.00118 0.00163 1.93868 A13 1.90722 0.00049 0.00008 0.00407 0.00413 1.91135 A14 1.95399 -0.00008 0.00084 0.00029 0.00114 1.95512 A15 1.87372 -0.00095 -0.00400 -0.00547 -0.00946 1.86426 A16 1.90778 -0.00007 0.00230 -0.00262 -0.00030 1.90748 A17 1.88015 0.00039 0.00171 0.00260 0.00430 1.88446 A18 1.85576 -0.00018 -0.00152 -0.00004 -0.00156 1.85420 A19 1.91803 -0.00004 -0.00098 0.00091 -0.00006 1.91797 A20 1.96917 0.00039 0.00028 0.00192 0.00219 1.97137 A21 1.92983 -0.00048 -0.00166 -0.00277 -0.00442 1.92540 A22 2.12505 0.00030 0.00104 -0.00076 0.00031 2.12537 A23 2.05866 -0.00031 -0.00011 -0.00186 -0.00198 2.05668 A24 2.09878 0.00002 -0.00083 0.00260 0.00176 2.10054 A25 2.00843 0.00079 -0.00228 0.00475 0.00258 2.01101 A26 2.11460 0.00303 -0.00034 0.00616 0.00582 2.12042 A27 1.88061 0.00028 0.00022 0.00119 0.00141 1.88202 A28 1.88555 -0.00048 -0.00027 -0.00093 -0.00119 1.88436 A29 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D138 1.54532 -0.00008 0.00636 -0.01304 -0.00668 1.53865 D139 -0.49896 -0.00034 0.00535 -0.01328 -0.00792 -0.50688 D140 -2.63573 -0.00021 0.00637 -0.01171 -0.00533 -2.64106 D141 -0.49508 -0.00055 0.00701 -0.01608 -0.00906 -0.50415 D142 -2.53937 -0.00081 0.00601 -0.01633 -0.01031 -2.54968 D143 1.60705 -0.00068 0.00703 -0.01475 -0.00772 1.59933 D144 -2.62243 0.00057 0.00799 -0.01241 -0.00442 -2.62685 D145 1.61647 0.00032 0.00699 -0.01265 -0.00567 1.61080 D146 -0.52030 0.00045 0.00800 -0.01108 -0.00308 -0.52338 D147 -0.62112 -0.00016 -0.01049 0.02206 0.01157 -0.60955 D148 -2.72343 -0.00022 -0.01052 0.01988 0.00937 -2.71406 D149 1.48211 0.00071 -0.00952 0.02178 0.01225 1.49436 D150 -2.38811 -0.00046 -0.00918 -0.00341 -0.01259 -2.40070 D151 -0.27198 0.00003 -0.00705 -0.00395 -0.01100 -0.28299 D152 1.74054 -0.00087 -0.00831 -0.00712 -0.01544 1.72510 D153 0.98132 -0.00073 -0.00266 -0.00369 -0.00636 0.97496 D154 3.07067 -0.00023 -0.00197 0.00155 -0.00041 3.07026 D155 -1.16136 -0.00085 -0.01016 0.01113 0.00096 -1.16041 D156 3.01789 -0.00015 -0.00085 -0.00445 -0.00529 3.01259 D157 -1.17595 0.00035 -0.00015 0.00080 0.00065 -1.17529 D158 0.87520 -0.00026 -0.00835 0.01037 0.00202 0.87722 D159 -1.17009 -0.00060 -0.00288 -0.00516 -0.00804 -1.17813 D160 0.91926 -0.00010 -0.00218 0.00008 -0.00209 0.91717 D161 2.97041 -0.00072 -0.01038 0.00966 -0.00072 2.96969 D162 1.10528 0.00030 0.00432 -0.00090 0.00341 1.10870 D163 -3.05305 0.00042 0.00499 -0.00056 0.00443 -3.04862 D164 -0.99299 0.00006 0.00380 0.00024 0.00405 -0.98894 D165 -2.42005 -0.00217 -0.00510 0.00897 0.00389 -2.41616 D166 -0.36626 0.00116 0.00181 0.01011 0.01192 -0.35434 D167 1.74403 0.00053 0.00274 0.01040 0.01314 1.75717 D168 1.78034 -0.00236 -0.00434 0.00162 -0.00271 1.77762 D169 -2.44906 0.00097 0.00257 0.00276 0.00532 -2.44374 D170 -0.33877 0.00034 0.00350 0.00305 0.00655 -0.33223 D171 -0.30891 -0.00272 0.00119 -0.00907 -0.00788 -0.31679 D172 1.74488 0.00061 0.00810 -0.00793 0.00016 1.74503 D173 -2.42802 -0.00001 0.00903 -0.00764 0.00138 -2.42665 D174 2.05486 0.00054 -0.07376 0.15274 0.07898 2.13384 D175 -0.08713 0.00014 -0.07950 0.16539 0.08590 -0.00122 D176 -2.18015 -0.00031 -0.07854 0.15943 0.08087 -2.09928 D177 2.71863 0.00040 0.00080 0.01456 0.01536 2.73400 D178 -1.46105 0.00017 0.00096 0.01727 0.01822 -1.44283 D179 0.64544 0.00003 0.00159 0.01334 0.01492 0.66036 D180 -3.05516 -0.00298 -0.02027 0.02254 0.00234 -3.05282 D181 0.06113 -0.00105 -0.00543 -0.03838 -0.04389 0.01724 D182 -0.98716 -0.00045 -0.02368 0.03130 0.00762 -0.97953 D183 1.12153 -0.00022 -0.02054 0.02724 0.00669 1.12822 D184 -3.07978 -0.00002 -0.02070 0.02780 0.00711 -3.07267 D185 -2.60819 -0.00034 -0.00187 0.01518 0.01331 -2.59488 D186 1.55355 0.00006 -0.00266 0.01469 0.01203 1.56558 D187 -0.53971 0.00009 -0.00146 0.01681 0.01535 -0.52436 D188 1.64265 -0.00020 -0.00097 0.01848 0.01752 1.66017 D189 -0.47879 0.00020 -0.00176 0.01799 0.01623 -0.46256 D190 -2.57205 0.00023 -0.00056 0.02011 0.01956 -2.55250 D191 -0.54506 -0.00020 -0.00112 0.01281 0.01169 -0.53336 D192 -2.66650 0.00021 -0.00191 0.01232 0.01040 -2.65609 D193 1.52342 0.00023 -0.00071 0.01444 0.01373 1.53715 D194 -0.63039 0.00020 0.00423 -0.01767 -0.01344 -0.64384 D195 -2.69169 0.00012 0.00378 -0.01422 -0.01044 -2.70212 D196 1.58414 0.00053 0.00519 -0.01197 -0.00678 1.57736 D197 2.44177 -0.00016 -0.00118 -0.00205 -0.00323 2.43853 D198 -0.72883 0.00018 0.00258 0.01719 0.01977 -0.70906 D199 -1.76573 0.00010 0.00015 -0.00457 -0.00443 -1.77016 D200 1.34685 0.00044 0.00391 0.01466 0.01858 1.36542 D201 0.22387 -0.00044 -0.00213 -0.00675 -0.00889 0.21498 D202 -2.94673 -0.00009 0.00163 0.01248 0.01412 -2.93262 D203 1.54587 0.00022 0.00978 -0.00667 0.00311 1.54898 D204 -0.55057 -0.00002 0.01068 -0.00991 0.00076 -0.54981 D205 -2.64929 0.00042 0.00846 -0.00144 0.00702 -2.64227 D206 -0.54002 -0.00024 0.00380 -0.00029 0.00351 -0.53650 D207 -2.63645 -0.00047 0.00470 -0.00353 0.00117 -2.63528 D208 1.54801 -0.00003 0.00249 0.00494 0.00743 1.55543 D209 -2.62576 0.00060 0.00700 0.00044 0.00744 -2.61833 D210 1.56098 0.00037 0.00790 -0.00280 0.00509 1.56608 D211 -0.53774 0.00081 0.00568 0.00567 0.01135 -0.52639 D212 1.18327 0.00025 -0.00523 0.00885 0.00360 1.18686 D213 -0.93159 0.00033 -0.00896 0.01515 0.00621 -0.92538 D214 -2.97449 -0.00001 -0.00559 0.00590 0.00030 -2.97419 D215 0.67080 0.00039 0.04131 -0.07322 -0.03190 0.63890 D216 2.81312 0.00007 0.03991 -0.07216 -0.03224 2.78088 D217 -1.42294 0.00017 0.04033 -0.06956 -0.02924 -1.45218 D218 -0.50831 -0.00036 -0.00231 0.00047 -0.00184 -0.51015 D219 1.52591 0.00000 0.00003 0.00225 0.00228 1.52819 D220 -2.73140 -0.00013 0.00026 0.00062 0.00088 -2.73051 D221 1.58377 -0.00025 -0.00270 0.00190 -0.00080 1.58297 D222 -2.66520 0.00012 -0.00036 0.00368 0.00332 -2.66188 D223 -0.63932 -0.00002 -0.00014 0.00205 0.00192 -0.63740 D224 -2.60432 -0.00003 -0.00534 0.00539 0.00005 -2.60427 D225 -0.57010 0.00033 -0.00300 0.00717 0.00417 -0.56594 D226 1.45578 0.00020 -0.00278 0.00554 0.00277 1.45855 D227 1.83425 0.00075 -0.07504 0.16685 0.09182 1.92607 D228 -2.32065 0.00032 -0.07444 0.16750 0.09307 -2.22759 D229 -0.24284 0.00094 -0.07754 0.17440 0.09685 -0.14599 D230 -1.04297 -0.00019 0.00072 -0.01433 -0.01360 -1.05657 D231 1.04329 0.00025 0.00056 -0.00910 -0.00855 1.03474 D232 3.13733 0.00006 -0.00083 -0.01098 -0.01181 3.12552 D233 -3.06566 -0.00046 -0.00239 -0.01454 -0.01693 -3.08259 D234 -0.97941 -0.00002 -0.00256 -0.00931 -0.01187 -0.99128 D235 1.11463 -0.00021 -0.00394 -0.01119 -0.01513 1.09950 D236 1.18401 -0.00076 -0.00271 -0.01611 -0.01882 1.16518 D237 -3.01292 -0.00033 -0.00288 -0.01088 -0.01376 -3.02669 D238 -0.91888 -0.00052 -0.00426 -0.01276 -0.01703 -0.93591 D239 1.04558 0.00005 -0.00516 0.01551 0.01036 1.05594 D240 -1.15944 0.00025 -0.00256 0.01400 0.01144 -1.14800 D241 3.07533 -0.00011 -0.00354 0.01240 0.00886 3.08419 D242 -0.01929 0.00017 0.00336 0.00837 0.01172 -0.00757 D243 -3.13211 -0.00019 -0.00038 -0.01075 -0.01111 3.13997 Item Value Threshold Converged? Maximum Force 0.004989 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.426548 0.001800 NO RMS Displacement 0.081382 0.001200 NO Predicted change in Energy=-1.119502D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:21:39 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 -7.278105 -0.121279 0.868605 2 6 0 -5.515654 0.283890 -0.674888 3 6 0 -6.392363 1.390345 -1.271427 4 6 0 -7.837188 0.881795 -1.342581 5 6 0 -8.209922 0.256879 -0.024719 6 1 0 -6.036217 1.618209 -2.277403 7 1 0 -8.489817 1.742132 -1.546304 8 1 0 -9.252272 0.130537 0.246525 9 1 0 -5.626639 -0.660319 -1.216995 10 8 0 -5.932894 0.028822 0.689889 11 8 0 -4.209504 0.752327 -0.680095 12 8 0 -6.286314 2.587851 -0.517344 13 1 0 -6.676495 2.423908 0.358410 14 8 0 -7.882177 -0.047914 -2.435668 15 1 0 -8.692068 -0.574981 -2.347157 16 6 0 -7.693097 -0.682984 2.208511 17 8 0 -6.973310 -1.676138 2.761893 18 8 0 -8.671888 -0.251341 2.773766 19 6 0 -6.038557 -2.477459 2.013543 20 1 0 -5.033569 -2.061397 2.073125 21 1 0 -6.064767 -3.460322 2.485694 22 1 0 -6.326094 -2.571405 0.964542 23 6 0 -2.254571 -0.738292 -0.532346 24 6 0 -0.793366 1.028954 -1.181321 25 6 0 -1.604847 2.080684 -0.406668 26 6 0 -2.453670 1.444602 0.717413 27 6 0 -3.214146 0.204855 0.194278 28 1 0 -1.534479 -1.110952 0.214859 29 1 0 -2.286447 2.552390 -1.119382 30 1 0 -1.784199 1.123713 1.525124 31 1 0 -3.687901 -0.308412 1.031787 32 1 0 -0.382503 1.450798 -2.101200 33 8 0 -1.558468 -0.077413 -1.587841 34 8 0 0.282627 0.649434 -0.321938 35 8 0 -0.754797 3.108002 0.072674 36 1 0 -0.036921 2.665538 0.556226 37 8 0 -3.351338 2.370004 1.284646 38 1 0 -4.070348 2.477894 0.632322 39 6 0 -2.945570 -1.978317 -1.090853 40 8 0 -2.289656 -2.507323 -2.125924 41 8 0 -3.972869 -2.429709 -0.621789 42 6 0 -2.871374 -3.701980 -2.684229 43 1 0 -2.916714 -4.490614 -1.930197 44 1 0 -3.878847 -3.497671 -3.052418 45 1 0 -2.212820 -3.986765 -3.502967 46 6 0 2.650799 0.587260 -0.752997 47 6 0 3.591957 -0.873246 0.849897 48 6 0 2.812712 -1.974111 0.078101 49 6 0 1.366242 -1.526207 -0.163300 50 6 0 1.313976 -0.157143 -0.912920 51 1 0 3.374126 0.143981 -1.446078 52 1 0 2.788364 -2.864590 0.718958 53 1 0 0.863702 -2.285983 -0.770091 54 1 0 1.109688 -0.309074 -1.973293 55 1 0 3.479947 -1.004111 1.927598 56 8 0 3.101473 0.442486 0.593378 57 8 0 4.945505 -0.958687 0.475881 58 8 0 3.390070 -2.272154 -1.177013 59 1 0 4.276101 -2.635127 -0.997230 60 8 0 0.716832 -1.448758 1.103774 61 1 0 0.393612 -0.536416 1.191075 62 6 0 2.479397 2.044641 -1.152810 63 8 0 2.629846 2.910821 -0.144965 64 8 0 2.159103 2.345814 -2.282687 65 6 0 2.355314 4.291687 -0.488180 66 1 0 2.978236 4.603887 -1.327868 67 1 0 1.301477 4.396560 -0.752199 68 1 0 2.591343 4.862210 0.408770 69 6 0 7.221300 -1.518534 1.039285 70 6 0 7.528720 0.439001 -0.345044 71 6 0 6.745096 1.385580 0.600829 72 6 0 6.202202 0.644840 1.838579 73 6 0 5.921587 -0.833043 1.512333 74 1 0 7.733022 -1.924702 1.918352 75 1 0 5.904142 1.812161 0.044147 76 1 0 6.996694 0.673322 2.591142 77 1 0 5.553459 -1.337117 2.412031 78 1 0 6.860505 -0.028254 -1.075261 79 8 0 8.153703 -0.609236 0.447997 80 8 0 8.518231 1.103942 -1.025321 81 1 0 8.864365 1.754946 -0.381503 82 8 0 7.626790 2.426165 1.043941 83 1 0 7.350754 3.260502 0.638654 84 8 0 5.090085 1.292759 2.417637 85 1 0 4.375490 1.332758 1.751976 86 6 0 6.962172 -2.705003 0.081379 87 8 0 7.832684 -2.762924 -0.933611 88 8 0 6.069592 -3.508105 0.230211 89 1 0 8.442753 -2.000192 -0.817002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1296713 0.0230306 0.0217591 Leave Link 202 at Sat Mar 29 18:21:39 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 7780.3754042177 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 Sat Mar 29 18:21:39 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= 710 710 710 711 711 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:21:41 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 Sat Mar 29 18:21:41 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= 0.006954 -0.008481 0.009031 Rot= 1.000000 0.000365 0.000037 -0.000290 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= -2856.87013061746 Leave Link 401 at Sat Mar 29 18:21:47 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= -2856.94132063232 DIIS: error= 1.88D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94132063232 IErMin= 1 ErrMin= 1.88D-03 ErrMax= 1.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-02 BMatP= 1.54D-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= 1.378 Goal= None Shift= 0.000 GapD= 1.378 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.58D-04 MaxDP=1.13D-02 OVMax= 1.74D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.58D-04 CP: 1.00D+00 E= -2856.96925654693 Delta-E= -0.027935914606 Rises=F Damp=F DIIS: error= 2.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96925654693 IErMin= 2 ErrMin= 2.76D-04 ErrMax= 2.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-04 BMatP= 1.54D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 Coeff-Com: -0.539D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.537D-01 0.105D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.42D-05 MaxDP=2.89D-03 DE=-2.79D-02 OVMax= 8.37D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.16D-05 CP: 9.99D-01 1.06D+00 E= -2856.96923095480 Delta-E= 0.000025592128 Rises=F Damp=F DIIS: error= 4.51D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96925654693 IErMin= 2 ErrMin= 2.76D-04 ErrMax= 4.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-04 BMatP= 3.13D-04 IDIUse=3 WtCom= 3.20D-01 WtEn= 6.80D-01 Coeff-Com: -0.472D-01 0.638D+00 0.409D+00 Coeff-En: 0.000D+00 0.520D+00 0.480D+00 Coeff: -0.151D-01 0.558D+00 0.457D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.51D-05 MaxDP=3.24D-03 DE= 2.56D-05 OVMax= 7.23D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.53D-05 CP: 1.00D+00 1.08D+00 3.96D-01 E= -2856.96962879745 Delta-E= -0.000397842645 Rises=F Damp=F DIIS: error= 1.73D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96962879745 IErMin= 4 ErrMin= 1.73D-04 ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-05 BMatP= 3.13D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03 Coeff-Com: -0.166D-01 0.186D+00 0.277D+00 0.554D+00 Coeff-En: 0.000D+00 0.000D+00 0.998D-01 0.900D+00 Coeff: -0.166D-01 0.185D+00 0.277D+00 0.555D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=9.80D-06 MaxDP=1.18D-03 DE=-3.98D-04 OVMax= 2.98D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.54D-06 CP: 9.99D-01 1.08D+00 5.14D-01 6.58D-01 E= -2856.96967518748 Delta-E= -0.000046390032 Rises=F Damp=F DIIS: error= 5.34D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96967518748 IErMin= 5 ErrMin= 5.34D-05 ErrMax= 5.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-06 BMatP= 6.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-02 0.489D-01 0.135D+00 0.364D+00 0.458D+00 Coeff: -0.541D-02 0.489D-01 0.135D+00 0.364D+00 0.458D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=2.84D-04 DE=-4.64D-05 OVMax= 6.89D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.96951147133 Delta-E= 0.000163716146 Rises=F Damp=F DIIS: error= 7.06D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96951147133 IErMin= 1 ErrMin= 7.06D-05 ErrMax= 7.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-06 BMatP= 7.06D-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=2.97D-06 MaxDP=2.84D-04 DE= 1.64D-04 OVMax= 3.86D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.18D-05 CP: 1.00D+00 E= -2856.96951689324 Delta-E= -0.000005421904 Rises=F Damp=F DIIS: error= 3.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96951689324 IErMin= 2 ErrMin= 3.40D-05 ErrMax= 3.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 7.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D+00 0.794D+00 Coeff: 0.206D+00 0.794D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=3.89D-04 DE=-5.42D-06 OVMax= 6.99D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.91D-06 CP: 1.00D+00 1.00D+00 E= -2856.96951551791 Delta-E= 0.000001375325 Rises=F Damp=F DIIS: error= 5.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96951689324 IErMin= 2 ErrMin= 3.40D-05 ErrMax= 5.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-06 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-02 0.605D+00 0.399D+00 Coeff: -0.309D-02 0.605D+00 0.399D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=2.60D-04 DE= 1.38D-06 OVMax= 4.64D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.89D-07 CP: 1.00D+00 1.01D+00 4.08D-01 E= -2856.96951793762 Delta-E= -0.000002419705 Rises=F Damp=F DIIS: error= 4.38D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.96951793762 IErMin= 4 ErrMin= 4.38D-06 ErrMax= 4.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-02 0.350D+00 0.240D+00 0.416D+00 Coeff: -0.541D-02 0.350D+00 0.240D+00 0.416D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=2.02D-05 DE=-2.42D-06 OVMax= 3.77D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 1.00D+00 1.01D+00 4.11D-01 5.73D-01 E= -2856.96951796435 Delta-E= -0.000000026728 Rises=F Damp=F DIIS: error= 7.72D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.96951796435 IErMin= 5 ErrMin= 7.72D-07 ErrMax= 7.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 3.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-02 0.135D+00 0.937D-01 0.218D+00 0.556D+00 Coeff: -0.251D-02 0.135D+00 0.937D-01 0.218D+00 0.556D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.40D-08 MaxDP=4.01D-06 DE=-2.67D-08 OVMax= 6.47D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.33D-08 CP: 1.00D+00 1.01D+00 4.11D-01 5.87D-01 7.58D-01 E= -2856.96951796561 Delta-E= -0.000000001259 Rises=F Damp=F DIIS: error= 3.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.96951796561 IErMin= 6 ErrMin= 3.95D-07 ErrMax= 3.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.702D-03 0.314D-01 0.220D-01 0.668D-01 0.286D+00 0.594D+00 Coeff: -0.702D-03 0.314D-01 0.220D-01 0.668D-01 0.286D+00 0.594D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=2.40D-06 DE=-1.26D-09 OVMax= 2.90D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 1.00D+00 1.01D+00 4.10D-01 5.94D-01 7.94D-01 CP: 8.16D-01 E= -2856.96951796541 Delta-E= 0.000000000198 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.96951796561 IErMin= 7 ErrMin= 2.55D-07 ErrMax= 2.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-11 BMatP= 1.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.419D-04-0.222D-02-0.136D-02 0.686D-02 0.928D-01 0.392D+00 Coeff-Com: 0.512D+00 Coeff: -0.419D-04-0.222D-02-0.136D-02 0.686D-02 0.928D-01 0.392D+00 Coeff: 0.512D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=8.10D-09 MaxDP=1.13D-06 DE= 1.98D-10 OVMax= 1.34D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.86D-09 CP: 1.00D+00 1.01D+00 4.11D-01 5.98D-01 8.09D-01 CP: 8.48D-01 5.87D-01 E= -2856.96951796560 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 7.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -2856.96951796561 IErMin= 8 ErrMin= 7.45D-08 ErrMax= 7.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-12 BMatP= 4.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.494D-04-0.473D-02-0.320D-02-0.314D-02 0.253D-01 0.175D+00 Coeff-Com: 0.313D+00 0.497D+00 Coeff: 0.494D-04-0.473D-02-0.320D-02-0.314D-02 0.253D-01 0.175D+00 Coeff: 0.313D+00 0.497D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.59D-09 MaxDP=3.67D-07 DE=-1.93D-10 OVMax= 4.25D-07 SCF Done: E(RB3LYP) = -2856.96951797 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0086 KE= 2.832582636131D+03 PE=-2.225268420592D+04 EE= 8.782756647604D+03 Leave Link 502 at Sat Mar 29 18:25:07 2014, MaxMem= 1048576000 cpu: 1591.3 (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 Sat Mar 29 18:25:07 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 Sat Mar 29 18:25:08 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 Sat Mar 29 18:26:02 2014, MaxMem= 1048576000 cpu: 437.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.23050844D-01-3.40117792D-01-1.04571550D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278813 0.000600031 0.000413723 2 6 -0.002002905 -0.000448673 0.001248657 3 6 -0.000006588 -0.001064394 -0.000101896 4 6 0.000101910 -0.001147609 -0.000401667 5 6 0.000309782 0.000143669 -0.000330101 6 1 0.000308974 0.000493088 -0.000506328 7 1 -0.000518324 0.000169214 -0.000083925 8 1 -0.000210278 -0.000084306 0.000049085 9 1 -0.000064172 0.000242886 -0.000825474 10 8 -0.000099491 0.000464191 0.000159065 11 8 0.001747678 -0.000914749 -0.001320563 12 8 0.000266972 0.000057872 0.000208212 13 1 -0.000154260 0.000214048 -0.000194662 14 8 -0.000229706 0.000771474 0.000489804 15 1 0.000154847 0.000154930 0.000069819 16 6 -0.000093155 -0.000986219 -0.001131589 17 8 0.000500178 0.000483066 0.000021542 18 8 0.000449135 -0.000394200 0.000942532 19 6 -0.001573090 0.000165159 -0.000745465 20 1 0.000444787 0.000597218 0.000361232 21 1 0.000210959 -0.000496068 0.000556741 22 1 -0.000041723 0.000158661 0.000050925 23 6 0.001091568 -0.000801432 0.001171016 24 6 -0.000883436 -0.000581604 0.000384653 25 6 -0.000670034 0.000312584 0.000544704 26 6 -0.000266600 0.000122549 0.000516229 27 6 -0.000158987 0.001817795 0.000901403 28 1 0.000376110 -0.000047826 -0.000385636 29 1 -0.000448509 0.000420569 -0.000242881 30 1 0.000323291 0.000342939 0.000571508 31 1 -0.000077520 -0.000284836 -0.000082378 32 1 0.000296231 0.000120188 -0.000672447 33 8 0.000043048 -0.000134851 -0.000671068 34 8 -0.000719066 -0.000498901 -0.000197710 35 8 0.000116220 -0.000173141 -0.000816827 36 1 0.000208921 0.000254889 0.000371645 37 8 0.000402094 -0.001276442 -0.000397221 38 1 0.000124779 0.000816070 0.000185875 39 6 -0.003551218 0.004497521 -0.003302292 40 8 0.000641892 -0.001517261 0.001473632 41 8 0.001471995 -0.002280571 0.000707069 42 6 0.000134043 0.000141085 0.000085498 43 1 0.000008989 -0.000426149 0.000278730 44 1 -0.000449824 0.000292563 -0.000117391 45 1 0.000402136 -0.000189742 -0.000406190 46 6 0.002444667 0.000533242 -0.001719183 47 6 -0.000521359 -0.000432803 -0.000006879 48 6 -0.000221281 0.000590430 0.000758992 49 6 -0.000954971 0.000205390 0.002123126 50 6 0.001539837 0.001602179 0.000123024 51 1 0.000393047 -0.000244625 0.000238740 52 1 0.000220403 -0.000390273 0.000312085 53 1 -0.000172271 -0.000471405 -0.000751242 54 1 -0.000843127 0.000085301 -0.000459398 55 1 -0.000254709 -0.000197628 0.000355991 56 8 -0.000229051 -0.000734076 -0.000416416 57 8 -0.000050709 0.000022520 -0.000871165 58 8 0.000073760 0.000060365 -0.000188236 59 1 0.000061551 -0.000080982 0.000163988 60 8 0.001664662 -0.002126067 0.000040050 61 1 0.000332050 0.000917235 -0.000407986 62 6 -0.006805198 -0.001938181 0.001656959 63 8 0.002274646 0.001354448 0.000284097 64 8 0.002074853 0.000470604 -0.001855056 65 6 -0.000183057 -0.000052844 -0.000075622 66 1 0.000626188 0.000244866 -0.000270456 67 1 -0.000403154 -0.000130328 0.000391496 68 1 0.000191865 0.000101254 0.000493582 69 6 -0.000347679 0.000221058 0.000204589 70 6 -0.000167742 0.000441336 0.001281751 71 6 -0.000746871 0.000159510 0.000960919 72 6 -0.000158587 -0.000402273 -0.000229730 73 6 -0.000083834 0.000463532 -0.000132566 74 1 0.000464668 0.000040001 0.000541086 75 1 -0.000155806 0.000184978 -0.000740172 76 1 0.000405169 0.000121791 0.000626627 77 1 0.000035922 -0.000313470 0.000536436 78 1 -0.000541286 -0.000230613 -0.000364903 79 8 0.000441856 -0.000442604 -0.000330008 80 8 0.000163182 -0.000147036 0.000037291 81 1 0.000482780 0.000193224 -0.000070251 82 8 0.000992291 -0.000455866 -0.001330089 83 1 -0.000683462 0.000062865 0.000752457 84 8 0.001283136 0.000248428 0.000297989 85 1 -0.000162399 0.000194524 -0.000025839 86 6 -0.001091994 0.001916602 -0.001117888 87 8 0.000267338 -0.000573494 0.000153109 88 8 0.000091182 -0.001299500 0.000527717 89 1 0.000614650 0.000123097 -0.000328604 ------------------------------------------------------------------- Cartesian Forces: Max 0.006805198 RMS 0.000918927 Leave Link 716 at Sat Mar 29 18:26:02 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 0.003930588 RMS 0.000583663 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 = .58366D-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= -7.32D-04 DEPred=-1.12D-03 R= 6.54D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 1.0091D+00 1.1486D+00 Trust test= 6.54D-01 RLast= 3.83D-01 DXMaxT set to 1.01D+00 ITU= 1 0 1 0 -1 0 0 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00193 0.00326 0.00379 0.00450 0.00486 Eigenvalues --- 0.00513 0.00533 0.00549 0.00612 0.00698 Eigenvalues --- 0.00732 0.00960 0.01025 0.01040 0.01267 Eigenvalues --- 0.01276 0.01283 0.01325 0.01337 0.01356 Eigenvalues --- 0.01396 0.01406 0.01442 0.01446 0.01494 Eigenvalues --- 0.01497 0.01525 0.01552 0.01576 0.01587 Eigenvalues --- 0.01601 0.01634 0.01712 0.01812 0.01845 Eigenvalues --- 0.01943 0.02130 0.02236 0.02263 0.02417 Eigenvalues --- 0.02600 0.02850 0.03026 0.03076 0.03220 Eigenvalues --- 0.03525 0.03584 0.03782 0.04255 0.04309 Eigenvalues --- 0.04351 0.04457 0.04464 0.04500 0.04523 Eigenvalues --- 0.04591 0.04619 0.04818 0.04868 0.04931 Eigenvalues --- 0.04994 0.05028 0.05044 0.05083 0.05187 Eigenvalues --- 0.05273 0.05352 0.05501 0.05520 0.05602 Eigenvalues --- 0.05855 0.05935 0.05967 0.06028 0.06260 Eigenvalues --- 0.06327 0.06357 0.06645 0.06659 0.06769 Eigenvalues --- 0.06795 0.06859 0.07057 0.07098 0.07119 Eigenvalues --- 0.07186 0.07226 0.07380 0.07389 0.07538 Eigenvalues --- 0.07722 0.08215 0.08512 0.08617 0.09355 Eigenvalues --- 0.09388 0.09546 0.09632 0.10027 0.10232 Eigenvalues --- 0.10311 0.10651 0.10695 0.10734 0.10777 Eigenvalues --- 0.11265 0.11436 0.11571 0.11745 0.12645 Eigenvalues --- 0.13125 0.14289 0.15115 0.15276 0.15677 Eigenvalues --- 0.15792 0.15863 0.15962 0.15970 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16008 Eigenvalues --- 0.16024 0.16040 0.16110 0.16232 0.16442 Eigenvalues --- 0.16711 0.16855 0.16954 0.17439 0.17793 Eigenvalues --- 0.18379 0.19158 0.19260 0.19373 0.19452 Eigenvalues --- 0.19783 0.20074 0.20181 0.20369 0.20501 Eigenvalues --- 0.21227 0.21530 0.23191 0.23686 0.24051 Eigenvalues --- 0.24645 0.24741 0.24972 0.24984 0.24997 Eigenvalues --- 0.25000 0.25003 0.25019 0.25226 0.25360 Eigenvalues --- 0.25842 0.26111 0.26164 0.26514 0.26733 Eigenvalues --- 0.27134 0.27419 0.27500 0.27537 0.27610 Eigenvalues --- 0.27824 0.27985 0.28160 0.28351 0.28656 Eigenvalues --- 0.29502 0.30018 0.30380 0.30545 0.30614 Eigenvalues --- 0.30668 0.30683 0.30741 0.30752 0.30807 Eigenvalues --- 0.30859 0.30884 0.30914 0.30993 0.31066 Eigenvalues --- 0.31124 0.31137 0.31149 0.31241 0.31413 Eigenvalues --- 0.31560 0.31601 0.31705 0.31773 0.31797 Eigenvalues --- 0.31870 0.31918 0.31940 0.31948 0.31972 Eigenvalues --- 0.32266 0.32744 0.33688 0.33875 0.35990 Eigenvalues --- 0.36848 0.38215 0.38457 0.39774 0.39936 Eigenvalues --- 0.40700 0.40771 0.40811 0.41202 0.41461 Eigenvalues --- 0.41518 0.41723 0.42026 0.42126 0.42443 Eigenvalues --- 0.42760 0.42858 0.43283 0.43525 0.43818 Eigenvalues --- 0.44311 0.44668 0.44761 0.44834 0.46053 Eigenvalues --- 0.46533 0.49807 0.51856 0.52673 0.53171 Eigenvalues --- 0.53218 0.53245 0.53339 0.53408 0.53752 Eigenvalues --- 0.53912 0.53922 0.53993 0.54127 0.54344 Eigenvalues --- 0.54457 0.56460 0.88416 0.89977 0.90393 Eigenvalues --- 0.91417 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-4.86283172D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 8.65D-04 SmlDif= 1.00D-05 RMS Error= 0.2053927435D-02 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.48692 0.10288 0.32957 0.08064 Iteration 1 RMS(Cart)= 0.06519419 RMS(Int)= 0.00053850 Iteration 2 RMS(Cart)= 0.00129625 RMS(Int)= 0.00002878 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00002878 ITry= 1 IFail=0 DXMaxC= 3.16D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54189 0.00015 -0.00123 0.00153 0.00029 2.54218 R2 2.58005 0.00008 0.00288 -0.00346 -0.00057 2.57948 R3 2.85535 0.00025 0.00001 0.00023 0.00024 2.85559 R4 2.89611 0.00009 -0.00157 0.00304 0.00147 2.89757 R5 2.06813 0.00021 -0.00055 0.00055 -0.00001 2.06812 R6 2.73962 0.00003 0.00698 -0.00796 -0.00097 2.73866 R7 2.62222 0.00235 -0.00116 0.00634 0.00517 2.62740 R8 2.89764 0.00059 0.00264 -0.00011 0.00253 2.90016 R9 2.06210 0.00067 0.00085 0.00056 0.00141 2.06351 R10 2.68175 0.00025 -0.00236 0.00259 0.00022 2.68198 R11 2.84478 0.00023 0.00110 0.00009 0.00117 2.84595 R12 2.07664 0.00046 -0.00007 0.00138 0.00131 2.07795 R13 2.71307 -0.00102 -0.00069 -0.00149 -0.00218 2.71090 R14 2.04931 0.00022 0.00070 -0.00028 0.00042 2.04973 R15 2.70897 0.00088 0.00372 -0.00213 0.00159 2.71055 R16 1.83806 -0.00015 -0.00040 0.00000 -0.00040 1.83766 R17 1.83367 -0.00021 -0.00010 -0.00031 -0.00041 1.83327 R18 2.54284 -0.00081 0.00009 -0.00095 -0.00086 2.54198 R19 2.28638 -0.00007 -0.00063 0.00057 -0.00006 2.28632 R20 2.72272 -0.00096 -0.00087 -0.00112 -0.00200 2.72072 R21 2.05855 0.00066 -0.00101 0.00304 0.00203 2.06058 R22 2.06113 0.00068 -0.00004 0.00176 0.00172 2.06285 R23 2.06310 -0.00005 0.00167 -0.00195 -0.00028 2.06282 R24 2.88967 0.00106 0.00436 -0.00116 0.00320 2.89287 R25 2.08361 0.00000 -0.00047 0.00097 0.00049 2.08410 R26 2.69602 -0.00006 0.00036 -0.00059 -0.00023 2.69579 R27 2.88273 0.00065 -0.00005 0.00106 0.00102 2.88374 R28 2.90596 0.00085 0.00097 0.00205 0.00302 2.90897 R29 2.06399 0.00072 0.00068 0.00079 0.00147 2.06547 R30 2.65551 0.00013 0.00179 -0.00207 -0.00026 2.65525 R31 2.69929 0.00199 -0.00119 0.00460 0.00341 2.70270 R32 2.92063 0.00009 0.00043 -0.00147 -0.00104 2.91959 R33 2.06581 0.00062 0.00028 0.00138 0.00166 2.06747 R34 2.67764 0.00010 -0.00044 0.00050 0.00007 2.67770 R35 2.92081 0.00058 -0.00081 0.00157 0.00075 2.92157 R36 2.07316 0.00052 -0.00007 0.00135 0.00128 2.07444 R37 2.66172 -0.00072 -0.00068 0.00012 -0.00056 2.66115 R38 2.06085 0.00010 0.00061 -0.00069 -0.00008 2.06077 R39 2.71457 0.00126 -0.00100 0.00437 0.00337 2.71794 R40 1.83697 0.00022 -0.00010 0.00044 0.00034 1.83731 R41 1.84589 -0.00013 -0.00163 0.00160 -0.00002 1.84587 R42 2.52223 0.00003 -0.00028 0.00069 0.00040 2.52263 R43 2.29827 -0.00013 -0.00001 0.00013 0.00011 2.29838 R44 2.72364 0.00017 0.00037 -0.00010 0.00027 2.72391 R45 2.06367 0.00050 0.00046 0.00076 0.00122 2.06489 R46 2.06345 0.00051 0.00048 0.00074 0.00122 2.06466 R47 2.05722 0.00060 0.00055 0.00092 0.00147 2.05869 R48 2.90724 0.00076 0.00073 0.00476 0.00547 2.91270 R49 2.07014 0.00021 -0.00061 0.00092 0.00032 2.07046 R50 2.69695 0.00082 0.00442 -0.00342 0.00102 2.69797 R51 2.87412 0.00013 0.00021 -0.00010 0.00011 2.87422 R52 2.93656 -0.00057 -0.00054 -0.00101 -0.00155 2.93501 R53 2.06241 0.00040 0.00071 0.00000 0.00071 2.06312 R54 2.69743 0.00021 -0.00038 0.00031 -0.00006 2.69737 R55 2.65860 0.00088 -0.00022 0.00202 0.00180 2.66040 R56 2.89762 -0.00004 0.00205 -0.00302 -0.00096 2.89666 R57 2.07375 0.00049 0.00023 0.00096 0.00119 2.07494 R58 2.67079 0.00008 0.00086 -0.00125 -0.00039 2.67041 R59 2.95124 0.00224 0.00445 0.00120 0.00562 2.95686 R60 2.06837 0.00082 -0.00035 0.00232 0.00197 2.07033 R61 2.69457 -0.00130 -0.00080 -0.00209 -0.00289 2.69169 R62 2.06076 0.00059 0.00078 0.00061 0.00139 2.06215 R63 2.70089 0.00171 0.00106 0.00152 0.00258 2.70347 R64 1.84103 0.00012 0.00006 -0.00013 -0.00007 1.84095 R65 1.83650 0.00071 -0.00051 0.00120 0.00069 1.83719 R66 2.52733 0.00190 0.00042 0.00353 0.00394 2.53127 R67 2.29111 0.00130 0.00007 0.00122 0.00129 2.29239 R68 2.73844 -0.00002 0.00006 0.00033 0.00039 2.73884 R69 2.06195 0.00063 0.00087 0.00054 0.00140 2.06335 R70 2.06255 0.00028 -0.00032 0.00102 0.00070 2.06325 R71 2.05774 0.00050 0.00045 0.00089 0.00134 2.05908 R72 2.91712 0.00009 -0.00071 0.00123 0.00052 2.91764 R73 2.06974 0.00064 0.00059 0.00081 0.00140 2.07114 R74 2.70292 -0.00040 0.00045 -0.00111 -0.00066 2.70226 R75 2.92294 0.00037 0.00035 -0.00044 -0.00009 2.92285 R76 2.93045 -0.00034 0.00043 -0.00201 -0.00157 2.92888 R77 2.06841 0.00067 0.00039 0.00128 0.00167 2.07009 R78 2.75039 -0.00021 -0.00303 0.00312 0.00009 2.75049 R79 2.59385 0.00050 0.00389 -0.00327 0.00062 2.59447 R80 2.91254 0.00003 -0.00010 -0.00077 -0.00087 2.91167 R81 2.06929 0.00057 0.00126 0.00031 0.00158 2.07086 R82 2.71000 -0.00027 -0.00346 0.00313 -0.00033 2.70966 R83 2.90878 0.00085 -0.00011 0.00114 0.00102 2.90980 R84 2.06869 0.00073 0.00084 0.00111 0.00195 2.07064 R85 2.66707 -0.00057 -0.00142 0.00053 -0.00089 2.66617 R86 2.06928 0.00057 0.00040 0.00091 0.00131 2.07059 R87 1.84973 0.00026 -0.00122 0.00168 0.00046 1.85019 R88 1.82881 -0.00007 0.00109 -0.00116 -0.00008 1.82874 R89 1.84706 0.00014 -0.00006 0.00029 0.00023 1.84729 R90 2.52924 0.00073 0.00005 0.00117 0.00122 2.53045 R91 2.28635 0.00086 -0.00003 0.00113 0.00110 2.28745 R92 1.85880 0.00044 0.00013 0.00030 0.00044 1.85924 A1 2.17088 -0.00014 -0.00154 0.00077 -0.00074 2.17014 A2 2.09807 0.00120 0.00543 -0.00038 0.00499 2.10306 A3 2.01258 -0.00103 -0.00378 0.00034 -0.00350 2.00909 A4 1.95202 -0.00045 -0.00350 0.00012 -0.00337 1.94866 A5 1.90584 -0.00019 -0.00305 0.00394 0.00094 1.90678 A6 1.86846 0.00033 0.00315 -0.00054 0.00261 1.87107 A7 1.86015 0.00045 0.00277 -0.00141 0.00136 1.86151 A8 1.96584 -0.00008 0.00516 -0.00730 -0.00214 1.96371 A9 1.91116 -0.00007 -0.00500 0.00571 0.00068 1.91184 A10 1.89404 0.00006 -0.00195 0.00396 0.00202 1.89606 A11 1.89958 0.00003 0.00090 -0.00021 0.00069 1.90027 A12 1.93868 0.00000 0.00197 -0.00114 0.00083 1.93951 A13 1.91135 0.00020 -0.00201 0.00416 0.00214 1.91349 A14 1.95512 -0.00011 0.00024 -0.00008 0.00016 1.95528 A15 1.86426 -0.00018 0.00086 -0.00676 -0.00589 1.85837 A16 1.90748 -0.00003 0.00243 0.00028 0.00272 1.91020 A17 1.88446 0.00025 -0.00050 0.00310 0.00259 1.88705 A18 1.85420 -0.00007 -0.00070 -0.00034 -0.00104 1.85316 A19 1.91797 -0.00016 -0.00095 -0.00051 -0.00146 1.91651 A20 1.97137 0.00021 -0.00083 0.00182 0.00099 1.97235 A21 1.92540 -0.00018 0.00061 -0.00420 -0.00358 1.92182 A22 2.12537 -0.00001 0.00087 -0.00003 0.00087 2.12623 A23 2.05668 -0.00002 0.00091 -0.00127 -0.00038 2.05630 A24 2.10054 0.00003 -0.00172 0.00137 -0.00037 2.10017 A25 2.01101 0.00036 -0.00359 0.00380 0.00032 2.01134 A26 2.12042 0.00086 -0.00334 0.00660 0.00326 2.12368 A27 1.88202 0.00021 -0.00050 0.00171 0.00121 1.88323 A28 1.88436 -0.00018 0.00035 -0.00160 -0.00125 1.88311 A29 2.08535 -0.00051 -0.00457 0.00401 -0.00041 2.08494 A30 2.09885 0.00144 0.00434 0.00026 0.00476 2.10361 A31 2.09892 -0.00092 -0.00040 -0.00427 -0.00451 2.09441 A32 2.14590 -0.00067 -0.00956 0.00783 -0.00173 2.14417 A33 1.93661 -0.00084 0.00572 -0.01228 -0.00656 1.93004 A34 1.83459 0.00010 -0.00100 0.00178 0.00079 1.83538 A35 1.95633 0.00005 -0.00670 0.00871 0.00201 1.95834 A36 1.92055 0.00004 0.00117 -0.00159 -0.00041 1.92014 A37 1.90541 0.00029 0.00018 0.00115 0.00133 1.90673 A38 1.90929 0.00037 0.00060 0.00226 0.00288 1.91217 A39 1.87158 0.00018 -0.00184 0.00737 0.00552 1.87710 A40 1.95199 0.00008 -0.00120 0.00136 0.00019 1.95218 A41 1.97261 0.00038 0.00589 -0.00411 0.00178 1.97439 A42 1.91694 -0.00020 -0.00024 -0.00379 -0.00404 1.91290 A43 1.84336 -0.00004 -0.00412 0.00248 -0.00166 1.84170 A44 1.90361 -0.00041 0.00115 -0.00315 -0.00199 1.90162 A45 1.93759 -0.00010 -0.00122 0.00135 0.00014 1.93772 A46 1.97892 -0.00012 -0.00285 0.00325 0.00042 1.97934 A47 1.85058 0.00008 0.00156 -0.00010 0.00145 1.85204 A48 1.83926 -0.00022 -0.00086 -0.00149 -0.00235 1.83691 A49 1.90282 -0.00041 0.00085 -0.00141 -0.00055 1.90227 A50 1.95519 0.00076 0.00257 -0.00172 0.00085 1.95604 A51 1.95489 0.00024 -0.00162 -0.00026 -0.00187 1.95303 A52 1.87100 0.00021 0.00121 0.00038 0.00159 1.87258 A53 1.92805 -0.00055 -0.00063 0.00074 0.00010 1.92816 A54 1.88529 -0.00025 -0.00017 0.00032 0.00016 1.88545 A55 1.96257 0.00046 0.00315 -0.00235 0.00079 1.96336 A56 1.85642 -0.00013 -0.00204 0.00139 -0.00065 1.85577 A57 1.93282 -0.00040 -0.00084 -0.00377 -0.00461 1.92821 A58 1.89728 0.00020 0.00063 -0.00059 0.00005 1.89733 A59 1.95252 -0.00004 -0.00053 0.00305 0.00251 1.95503 A60 1.89107 0.00030 0.00113 0.00104 0.00216 1.89323 A61 1.92806 0.00031 0.00076 0.00270 0.00346 1.93153 A62 1.85937 -0.00035 -0.00109 -0.00245 -0.00355 1.85582 A63 1.96214 -0.00050 0.00289 -0.00460 -0.00171 1.96044 A64 1.81496 0.00062 -0.00081 0.00423 0.00341 1.81837 A65 1.92466 -0.00003 -0.00328 0.00434 0.00106 1.92572 A66 1.92495 -0.00003 -0.00255 0.00184 -0.00071 1.92424 A67 1.92543 0.00006 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0.00394 0.01318 -0.49371 D140 -2.64106 0.00017 0.00894 0.00607 0.01501 -2.62605 D141 -0.50415 -0.00020 0.01145 0.00290 0.01438 -0.48977 D142 -2.54968 -0.00027 0.01108 0.00207 0.01316 -2.53652 D143 1.59933 -0.00006 0.01078 0.00420 0.01499 1.61431 D144 -2.62685 -0.00003 0.01008 0.00602 0.01612 -2.61074 D145 1.61080 -0.00011 0.00970 0.00519 0.01489 1.62569 D146 -0.52338 0.00010 0.00940 0.00732 0.01672 -0.50666 D147 -0.60955 0.00022 -0.01616 0.00029 -0.01588 -0.62543 D148 -2.71406 0.00027 -0.01507 0.00114 -0.01393 -2.72799 D149 1.49436 -0.00073 -0.01560 -0.00089 -0.01648 1.47788 D150 -2.40070 0.00067 -0.00242 0.01322 0.01080 -2.38990 D151 -0.28299 0.00026 -0.00113 0.01070 0.00958 -0.27341 D152 1.72510 0.00131 -0.00007 0.01131 0.01125 1.73634 D153 0.97496 0.00013 0.00053 0.00467 0.00517 0.98013 D154 3.07026 -0.00011 -0.00179 0.00677 0.00494 3.07520 D155 -1.16041 -0.00046 -0.01060 0.01377 0.00317 -1.15724 D156 3.01259 0.00022 0.00181 0.00366 0.00546 3.01806 D157 -1.17529 -0.00002 -0.00051 0.00576 0.00523 -1.17006 D158 0.87722 -0.00037 -0.00932 0.01277 0.00346 0.88069 D159 -1.17813 0.00025 0.00119 0.00334 0.00452 -1.17361 D160 0.91717 0.00001 -0.00113 0.00544 0.00429 0.92146 D161 2.96969 -0.00034 -0.00994 0.01244 0.00252 2.97220 D162 1.10870 -0.00015 0.00252 0.00413 0.00665 1.11535 D163 -3.04862 0.00013 0.00268 0.00382 0.00651 -3.04212 D164 -0.98894 0.00012 0.00170 0.00586 0.00756 -0.98138 D165 -2.41616 -0.00036 -0.00666 -0.03192 -0.03859 -2.45475 D166 -0.35434 0.00042 -0.00406 -0.02097 -0.02506 -0.37939 D167 1.75717 0.00036 -0.00372 -0.02119 -0.02495 1.73222 D168 1.77762 -0.00050 -0.00256 -0.03542 -0.03797 1.73965 D169 -2.44374 0.00028 0.00004 -0.02447 -0.02443 -2.46817 D170 -0.33223 0.00022 0.00038 -0.02469 -0.02433 -0.35656 D171 -0.31679 -0.00128 0.00557 -0.04922 -0.04366 -0.36045 D172 1.74503 -0.00050 0.00817 -0.03827 -0.03012 1.71491 D173 -2.42665 -0.00056 0.00851 -0.03849 -0.03002 -2.45667 D174 2.13384 0.00010 -0.11324 0.11203 -0.00129 2.13255 D175 -0.00122 -0.00026 -0.12245 0.12191 -0.00046 -0.00168 D176 -2.09928 -0.00047 -0.11893 0.11405 -0.00489 -2.10417 D177 2.73400 -0.00044 -0.00702 0.00072 -0.00631 2.72769 D178 -1.44283 -0.00094 -0.00836 -0.00204 -0.01040 -1.45323 D179 0.66036 0.00013 -0.00600 0.00113 -0.00486 0.65550 D180 -3.05282 -0.00127 -0.02070 -0.01694 -0.03764 -3.09045 D181 0.01724 0.00143 0.01694 0.01132 0.02825 0.04549 D182 -0.97953 -0.00020 -0.02733 0.02739 0.00006 -0.97947 D183 1.12822 0.00042 -0.02378 0.02717 0.00338 1.13161 D184 -3.07267 0.00003 -0.02414 0.02568 0.00154 -3.07113 D185 -2.59488 0.00060 -0.00875 -0.00046 -0.00920 -2.60407 D186 1.56558 -0.00056 -0.00888 -0.00207 -0.01094 1.55464 D187 -0.52436 -0.00009 -0.00938 0.00162 -0.00776 -0.53212 D188 1.66017 0.00060 -0.01000 0.00246 -0.00754 1.65263 D189 -0.46256 -0.00056 -0.01014 0.00085 -0.00929 -0.47184 D190 -2.55250 -0.00009 -0.01064 0.00453 -0.00611 -2.55861 D191 -0.53336 0.00072 -0.00716 -0.00082 -0.00798 -0.54134 D192 -2.65609 -0.00044 -0.00729 -0.00243 -0.00972 -2.66582 D193 1.53715 0.00003 -0.00780 0.00125 -0.00654 1.53061 D194 -0.64384 0.00055 0.01111 -0.00325 0.00787 -0.63597 D195 -2.70212 0.00036 0.00912 -0.00125 0.00788 -2.69425 D196 1.57736 0.00047 0.00865 0.00059 0.00924 1.58661 D197 2.43853 0.00045 0.00039 0.01638 0.01678 2.45532 D198 -0.70906 -0.00046 -0.00779 -0.00460 -0.01239 -0.72145 D199 -1.77016 0.00055 0.00234 0.01608 0.01843 -1.75174 D200 1.36542 -0.00035 -0.00584 -0.00490 -0.01075 1.35468 D201 0.21498 0.00020 0.00235 0.01337 0.01572 0.23071 D202 -2.93262 -0.00070 -0.00582 -0.00761 -0.01345 -2.94607 D203 1.54898 -0.00011 0.00806 -0.00631 0.00175 1.55073 D204 -0.54981 -0.00013 0.01014 -0.00938 0.00074 -0.54906 D205 -2.64227 0.00009 0.00475 -0.00242 0.00234 -2.63994 D206 -0.53650 -0.00029 0.00194 -0.00209 -0.00014 -0.53665 D207 -2.63528 -0.00032 0.00402 -0.00516 -0.00115 -2.63644 D208 1.55543 -0.00009 -0.00137 0.00180 0.00044 1.55587 D209 -2.61833 0.00004 0.00311 -0.00059 0.00253 -2.61580 D210 1.56608 0.00002 0.00518 -0.00366 0.00152 1.56759 D211 -0.52639 0.00024 -0.00020 0.00330 0.00311 -0.52328 D212 1.18686 0.00003 -0.00699 0.00539 -0.00159 1.18527 D213 -0.92538 0.00013 -0.01201 0.01090 -0.00109 -0.92646 D214 -2.97419 0.00031 -0.00567 0.00412 -0.00154 -2.97573 D215 0.63890 0.00008 0.05713 -0.04986 0.00727 0.64617 D216 2.78088 0.00011 0.05592 -0.04974 0.00620 2.78707 D217 -1.45218 0.00011 0.05481 -0.04772 0.00708 -1.44510 D218 -0.51015 0.00001 -0.00138 -0.00279 -0.00418 -0.51433 D219 1.52819 -0.00005 -0.00121 -0.00138 -0.00259 1.52560 D220 -2.73051 -0.00064 -0.00029 -0.00524 -0.00554 -2.73605 D221 1.58297 0.00011 -0.00229 -0.00207 -0.00436 1.57861 D222 -2.66188 0.00004 -0.00212 -0.00065 -0.00277 -2.66465 D223 -0.63740 -0.00055 -0.00120 -0.00452 -0.00571 -0.64311 D224 -2.60427 0.00038 -0.00533 0.00371 -0.00163 -2.60590 D225 -0.56594 0.00031 -0.00516 0.00512 -0.00004 -0.56598 D226 1.45855 -0.00028 -0.00424 0.00126 -0.00299 1.45556 D227 1.92607 0.00051 -0.12112 0.15541 0.03427 1.96034 D228 -2.22759 0.00051 -0.12119 0.15317 0.03200 -2.19559 D229 -0.14599 0.00073 -0.12617 0.16215 0.03599 -0.10999 D230 -1.05657 0.00113 0.00780 0.00417 0.01198 -1.04459 D231 1.03474 0.00020 0.00502 0.00361 0.00864 1.04338 D232 3.12552 -0.00005 0.00530 -0.00071 0.00459 3.13011 D233 -3.08259 0.00084 0.00646 0.00381 0.01028 -3.07232 D234 -0.99128 -0.00009 0.00368 0.00325 0.00694 -0.98434 D235 1.09950 -0.00034 0.00396 -0.00107 0.00289 1.10239 D236 1.16518 0.00093 0.00714 0.00333 0.01047 1.17565 D237 -3.02669 0.00000 0.00436 0.00278 0.00713 -3.01956 D238 -0.93591 -0.00024 0.00463 -0.00155 0.00308 -0.93282 D239 1.05594 -0.00001 -0.01030 0.00943 -0.00088 1.05506 D240 -1.14800 -0.00009 -0.00832 0.00821 -0.00011 -1.14811 D241 3.08419 -0.00012 -0.00795 0.00618 -0.00177 3.08242 D242 -0.00757 -0.00034 -0.00279 -0.00645 -0.00922 -0.01679 D243 3.13997 0.00055 0.00532 0.01432 0.01962 -3.12360 Item Value Threshold Converged? Maximum Force 0.003931 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.315893 0.001800 NO RMS Displacement 0.065245 0.001200 NO Predicted change in Energy=-9.404242D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:26:03 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 -7.319908 -0.109283 0.824012 2 6 0 -5.542614 0.283328 -0.704952 3 6 0 -6.406868 1.392047 -1.317252 4 6 0 -7.857926 0.897927 -1.391957 5 6 0 -8.242877 0.272350 -0.077217 6 1 0 -6.041329 1.610264 -2.322808 7 1 0 -8.504041 1.764001 -1.595870 8 1 0 -9.287986 0.144897 0.183579 9 1 0 -5.656800 -0.662003 -1.244424 10 8 0 -5.973290 0.038995 0.657068 11 8 0 -4.229272 0.739642 -0.702619 12 8 0 -6.292446 2.597491 -0.576943 13 1 0 -6.696391 2.451909 0.295574 14 8 0 -7.909823 -0.025308 -2.488707 15 1 0 -8.724695 -0.544682 -2.402830 16 6 0 -7.740930 -0.693745 2.152399 17 8 0 -7.014151 -1.684820 2.699221 18 8 0 -8.736110 -0.293619 2.712133 19 6 0 -6.065814 -2.464425 1.947069 20 1 0 -5.069093 -2.027853 2.017454 21 1 0 -6.074968 -3.451798 2.412510 22 1 0 -6.346319 -2.553322 0.895881 23 6 0 -2.277945 -0.751311 -0.506619 24 6 0 -0.810245 1.008404 -1.159605 25 6 0 -1.635810 2.070334 -0.411021 26 6 0 -2.490482 1.447336 0.715199 27 6 0 -3.247204 0.203595 0.194930 28 1 0 -1.564843 -1.117186 0.250956 29 1 0 -2.314263 2.526692 -1.137934 30 1 0 -1.824912 1.133955 1.529973 31 1 0 -3.733006 -0.299837 1.031453 32 1 0 -0.389087 1.417349 -2.081578 33 8 0 -1.566514 -0.105650 -1.561150 34 8 0 0.258147 0.644395 -0.281239 35 8 0 -0.796169 3.110878 0.058132 36 1 0 -0.083392 2.684705 0.563718 37 8 0 -3.388150 2.378026 1.272958 38 1 0 -4.101670 2.496800 0.616528 39 6 0 -2.960988 -1.998466 -1.060485 40 8 0 -2.268411 -2.562281 -2.052686 41 8 0 -3.990644 -2.452794 -0.599333 42 6 0 -2.828957 -3.775789 -2.592045 43 1 0 -2.902710 -4.539369 -1.813916 44 1 0 -3.822457 -3.584174 -3.004306 45 1 0 -2.140093 -4.087686 -3.376268 46 6 0 2.643278 0.605671 -0.693456 47 6 0 3.614561 -0.867174 0.887196 48 6 0 2.819435 -1.969588 0.135723 49 6 0 1.371435 -1.517336 -0.084230 50 6 0 1.311126 -0.153794 -0.849354 51 1 0 3.366436 0.182745 -1.399575 52 1 0 2.803698 -2.856766 0.782477 53 1 0 0.854539 -2.282290 -0.674098 54 1 0 1.111414 -0.320206 -1.909182 55 1 0 3.530238 -1.001478 1.967372 56 8 0 3.113094 0.447167 0.645382 57 8 0 4.958548 -0.945664 0.475490 58 8 0 3.374871 -2.278698 -1.126357 59 1 0 4.259415 -2.649360 -0.955360 60 8 0 0.753974 -1.428280 1.196265 61 1 0 0.440340 -0.511703 1.278059 62 6 0 2.453164 2.068326 -1.064745 63 8 0 2.664677 2.920668 -0.053302 64 8 0 2.131755 2.390039 -2.189362 65 6 0 2.425518 4.316166 -0.363048 66 1 0 3.029442 4.624131 -1.218986 67 1 0 1.366406 4.461386 -0.585035 68 1 0 2.713654 4.860269 0.535952 69 6 0 7.248325 -1.519230 0.956781 70 6 0 7.507306 0.446384 -0.425129 71 6 0 6.769402 1.389870 0.558490 72 6 0 6.275679 0.640857 1.811187 73 6 0 5.969343 -0.831700 1.481454 74 1 0 7.794401 -1.928030 1.814625 75 1 0 5.908388 1.825886 0.039412 76 1 0 7.102123 0.656263 2.530486 77 1 0 5.632273 -1.342349 2.390410 78 1 0 6.804694 -0.010056 -1.130814 79 8 0 8.159799 -0.611490 0.332246 80 8 0 8.474080 1.109140 -1.140009 81 1 0 8.857925 1.749137 -0.506242 82 8 0 7.676819 2.421480 0.968884 83 1 0 7.371251 3.264946 0.605997 84 8 0 5.196978 1.294277 2.443659 85 1 0 4.454261 1.348839 1.810426 86 6 0 6.951139 -2.703189 0.006932 87 8 0 7.794324 -2.774005 -1.030904 88 8 0 6.071165 -3.512969 0.194360 89 1 0 8.413792 -2.015023 -0.940331 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1299935 0.0229220 0.0216040 Leave Link 202 at Sat Mar 29 18:26:03 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 7768.0027008837 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 Sat Mar 29 18:26:03 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= 711 711 711 711 711 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:26:06 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 Sat Mar 29 18:26:06 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= -0.008571 -0.001602 -0.006526 Rot= 1.000000 -0.000530 -0.000105 -0.000160 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= -2856.87115608427 Leave Link 401 at Sat Mar 29 18:26:11 2014, MaxMem= 1048576000 cpu: 43.5 (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= -2856.95660512227 DIIS: error= 1.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95660512227 IErMin= 1 ErrMin= 1.36D-03 ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-03 BMatP= 7.42D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.391 Goal= None Shift= 0.000 GapD= 1.391 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.79D-04 MaxDP=1.25D-02 OVMax= 1.09D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.79D-04 CP: 1.00D+00 E= -2856.97003691967 Delta-E= -0.013431797401 Rises=F Damp=F DIIS: error= 2.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97003691967 IErMin= 2 ErrMin= 2.30D-04 ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-04 BMatP= 7.42D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03 Coeff-Com: -0.524D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.523D-01 0.105D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.31D-05 MaxDP=1.99D-03 DE=-1.34D-02 OVMax= 2.55D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.08D-05 CP: 1.00D+00 1.07D+00 E= -2856.97004451320 Delta-E= -0.000007593531 Rises=F Damp=F DIIS: error= 4.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97004451320 IErMin= 2 ErrMin= 2.30D-04 ErrMax= 4.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-04 BMatP= 1.56D-04 IDIUse=3 WtCom= 3.22D-01 WtEn= 6.78D-01 Coeff-Com: -0.463D-01 0.627D+00 0.419D+00 Coeff-En: 0.000D+00 0.487D+00 0.513D+00 Coeff: -0.149D-01 0.532D+00 0.483D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=1.61D-03 DE=-7.59D-06 OVMax= 2.59D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.09D-05 CP: 1.00D+00 1.08D+00 3.66D-01 E= -2856.97020785264 Delta-E= -0.000163339442 Rises=F Damp=F DIIS: error= 2.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97020785264 IErMin= 4 ErrMin= 2.13D-04 ErrMax= 2.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-05 BMatP= 1.56D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03 Coeff-Com: -0.175D-01 0.197D+00 0.307D+00 0.514D+00 Coeff-En: 0.000D+00 0.000D+00 0.157D+00 0.843D+00 Coeff: -0.174D-01 0.196D+00 0.307D+00 0.514D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=7.16D-06 MaxDP=8.01D-04 DE=-1.63D-04 OVMax= 1.14D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97003726264 Delta-E= 0.000170590001 Rises=F Damp=F DIIS: error= 6.76D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97003726264 IErMin= 1 ErrMin= 6.76D-05 ErrMax= 6.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 1.00D-05 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=7.16D-06 MaxDP=8.01D-04 DE= 1.71D-04 OVMax= 8.86D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.23D-05 CP: 1.00D+00 E= -2856.97003383333 Delta-E= 0.000003429313 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97003726264 IErMin= 1 ErrMin= 6.76D-05 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 1.00D-05 IDIUse=3 WtCom= 4.73D-01 WtEn= 5.27D-01 Coeff-Com: 0.573D+00 0.427D+00 Coeff-En: 0.597D+00 0.403D+00 Coeff: 0.586D+00 0.414D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.12D-06 MaxDP=6.07D-04 DE= 3.43D-06 OVMax= 8.59D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.97D-06 CP: 1.00D+00 9.46D-01 E= -2856.97004448963 Delta-E= -0.000010656302 Rises=F Damp=F DIIS: error= 4.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97004448963 IErMin= 3 ErrMin= 4.32D-05 ErrMax= 4.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 1.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-01 0.259D+00 0.716D+00 Coeff: 0.247D-01 0.259D+00 0.716D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=1.66D-04 DE=-1.07D-05 OVMax= 2.91D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.95D-07 CP: 1.00D+00 9.69D-01 7.42D-01 E= -2856.97004586504 Delta-E= -0.000001375412 Rises=F Damp=F DIIS: error= 8.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97004586504 IErMin= 4 ErrMin= 8.87D-06 ErrMax= 8.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 2.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-02 0.147D+00 0.449D+00 0.410D+00 Coeff: -0.540D-02 0.147D+00 0.449D+00 0.410D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.24D-07 MaxDP=3.77D-05 DE=-1.38D-06 OVMax= 5.78D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 9.70D-01 7.54D-01 4.50D-01 E= -2856.97004603414 Delta-E= -0.000000169099 Rises=F Damp=F DIIS: error= 2.63D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97004603414 IErMin= 5 ErrMin= 2.63D-06 ErrMax= 2.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-09 BMatP= 2.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-02 0.829D-01 0.255D+00 0.248D+00 0.418D+00 Coeff: -0.378D-02 0.829D-01 0.255D+00 0.248D+00 0.418D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=8.72D-08 MaxDP=9.66D-06 DE=-1.69D-07 OVMax= 1.29D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.84D-08 CP: 1.00D+00 9.70D-01 7.54D-01 4.55D-01 6.80D-01 E= -2856.97004603763 Delta-E= -0.000000003487 Rises=F Damp=F DIIS: error= 7.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97004603763 IErMin= 6 ErrMin= 7.23D-07 ErrMax= 7.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-10 BMatP= 4.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02 0.255D-01 0.786D-01 0.809D-01 0.240D+00 0.577D+00 Coeff: -0.133D-02 0.255D-01 0.786D-01 0.809D-01 0.240D+00 0.577D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=3.10D-06 DE=-3.49D-09 OVMax= 3.67D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 1.00D+00 9.70D-01 7.54D-01 4.55D-01 7.34D-01 CP: 8.38D-01 E= -2856.97004603805 Delta-E= -0.000000000424 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97004603805 IErMin= 7 ErrMin= 1.87D-07 ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-11 BMatP= 3.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-05-0.236D-02-0.729D-02-0.422D-02 0.564D-01 0.351D+00 Coeff-Com: 0.606D+00 Coeff: -0.104D-05-0.236D-02-0.729D-02-0.422D-02 0.564D-01 0.351D+00 Coeff: 0.606D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=7.69D-07 DE=-4.24D-10 OVMax= 1.32D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.40D-09 CP: 1.00D+00 9.70D-01 7.54D-01 4.57D-01 7.54D-01 CP: 8.88D-01 6.95D-01 E= -2856.97004603807 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.54D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97004603807 IErMin= 8 ErrMin= 4.54D-08 ErrMax= 4.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-12 BMatP= 7.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.831D-04-0.277D-02-0.857D-02-0.720D-02 0.116D-01 0.132D+00 Coeff-Com: 0.289D+00 0.585D+00 Coeff: 0.831D-04-0.277D-02-0.857D-02-0.720D-02 0.116D-01 0.132D+00 Coeff: 0.289D+00 0.585D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.82D-09 MaxDP=1.99D-07 DE=-1.46D-11 OVMax= 2.78D-07 SCF Done: E(RB3LYP) = -2856.97004604 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0086 KE= 2.832496162999D+03 PE=-2.222794554278D+04 EE= 8.770476632862D+03 Leave Link 502 at Sat Mar 29 18:29:24 2014, MaxMem= 1048576000 cpu: 1533.5 (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 Sat Mar 29 18:29:25 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 Sat Mar 29 18:29:25 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 Sat Mar 29 18:30:19 2014, MaxMem= 1048576000 cpu: 436.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.81324547D-01-2.58883136D-01-9.86078493D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010307 0.000084913 0.000520145 2 6 -0.000772004 -0.000022649 0.001547117 3 6 0.000384009 -0.000183597 -0.000294059 4 6 0.000339720 -0.000373632 -0.000387196 5 6 0.000458415 0.000064184 0.000039390 6 1 -0.000129647 -0.000191400 -0.000271200 7 1 0.000114313 0.000232013 0.000173743 8 1 -0.000124201 -0.000141408 -0.000021936 9 1 0.000020146 -0.000117135 -0.000764265 10 8 0.000529455 0.001075457 -0.000524930 11 8 0.000596051 -0.000940176 -0.001054002 12 8 0.000181245 0.000105502 0.000791825 13 1 -0.000207875 0.000069970 0.000042762 14 8 -0.000147000 0.000068813 0.000506745 15 1 -0.000014905 -0.000116355 -0.000104474 16 6 -0.001719128 -0.001824602 -0.001107946 17 8 0.000379870 0.000448068 -0.000157739 18 8 0.000286819 0.001054549 0.000507480 19 6 0.000292559 0.000256213 0.000311228 20 1 -0.000106714 -0.000465849 -0.000109153 21 1 0.000059319 -0.000022740 0.000137747 22 1 -0.000072013 -0.000012617 0.000218304 23 6 0.000379546 -0.000121206 0.000084662 24 6 0.000155841 -0.000257431 -0.000230908 25 6 0.000131100 0.000339277 0.000447361 26 6 -0.000302164 -0.000132819 0.000341160 27 6 -0.000105349 0.001145222 0.000978593 28 1 0.000052955 0.000135017 0.000148171 29 1 0.000088246 0.000119358 -0.000027353 30 1 0.000005424 0.000114171 0.000044536 31 1 -0.000181278 -0.000179975 -0.000063381 32 1 0.000206714 0.000200641 -0.000024004 33 8 -0.000104804 0.000060030 -0.000438887 34 8 0.000351617 -0.000495743 0.000879024 35 8 0.000543267 0.000105291 -0.000614441 36 1 -0.000437297 -0.000086365 0.000158590 37 8 -0.000135617 -0.000961779 -0.000311961 38 1 0.000561967 0.000289807 -0.000175381 39 6 -0.001049701 0.000484154 -0.000408422 40 8 0.000366580 -0.000139463 0.000087419 41 8 0.000300710 -0.000098231 -0.000172030 42 6 0.000031095 -0.000011551 0.000107547 43 1 0.000014335 -0.000060114 0.000032001 44 1 -0.000060507 0.000092347 -0.000002138 45 1 0.000097578 0.000053022 -0.000018704 46 6 -0.000693387 -0.000703282 0.000715721 47 6 -0.000259870 0.000633775 -0.000225465 48 6 -0.000095418 0.000030224 -0.000477088 49 6 0.000470841 -0.000210793 0.000606688 50 6 0.000057097 0.000195459 -0.000845548 51 1 0.000015886 -0.000178826 -0.000121501 52 1 -0.000115751 -0.000054871 0.000166710 53 1 -0.000156754 0.000214239 -0.000552701 54 1 0.000008192 -0.000442643 -0.000128272 55 1 0.000074803 0.000223220 0.000228376 56 8 0.000255575 -0.000320646 0.000916633 57 8 0.000721858 0.000134368 0.000154629 58 8 0.000186817 0.000322092 -0.000170635 59 1 0.000229183 -0.000133930 -0.000302090 60 8 -0.000104215 0.000821553 -0.000394383 61 1 -0.000756043 0.000085043 0.000619617 62 6 0.000298791 0.000445016 -0.001376243 63 8 0.000115198 0.000364194 0.000005247 64 8 -0.000169591 0.000121737 0.000986820 65 6 -0.000300203 -0.000982228 0.000101631 66 1 0.000081564 -0.000024852 -0.000142018 67 1 -0.000273842 0.000016859 -0.000182879 68 1 0.000019911 0.000024022 0.000050096 69 6 -0.000471999 0.000344660 -0.000079534 70 6 0.000735747 0.000191261 0.000348302 71 6 -0.000210913 0.000210194 0.000737210 72 6 -0.000464326 -0.000226333 -0.000467371 73 6 -0.000134030 0.000020414 0.000030240 74 1 0.000019532 -0.000193133 0.000150836 75 1 0.000125305 -0.000102509 -0.000368031 76 1 -0.000030782 -0.000071478 0.000043920 77 1 -0.000202170 -0.000083515 -0.000006802 78 1 0.000061134 -0.000178526 -0.000018647 79 8 -0.000209841 -0.000096468 -0.000259810 80 8 0.000127647 -0.000054933 -0.000306925 81 1 -0.000288752 0.000050926 -0.000232481 82 8 0.000581695 -0.000184134 -0.000972485 83 1 -0.000346200 -0.000029179 0.000779454 84 8 -0.000385417 0.000251488 0.000084307 85 1 0.000126304 -0.000258116 -0.000138878 86 6 0.001206649 -0.000499875 0.000584750 87 8 -0.000259451 0.000172193 0.000169787 88 8 -0.000597696 0.000271402 -0.000293641 89 1 -0.000241462 0.000244753 -0.000238586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824602 RMS 0.000431586 Leave Link 716 at Sat Mar 29 18:30:19 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 0.001740089 RMS 0.000355615 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 = .35561D-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 16 DE= -5.28D-04 DEPred=-9.40D-04 R= 5.62D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 1.6971D+00 7.2052D-01 Trust test= 5.62D-01 RLast= 2.40D-01 DXMaxT set to 1.01D+00 ITU= 1 1 0 1 0 -1 0 0 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00164 0.00327 0.00397 0.00457 0.00493 Eigenvalues --- 0.00521 0.00536 0.00562 0.00606 0.00692 Eigenvalues --- 0.00730 0.00978 0.01001 0.01074 0.01193 Eigenvalues --- 0.01271 0.01276 0.01302 0.01329 0.01355 Eigenvalues --- 0.01400 0.01408 0.01434 0.01465 0.01494 Eigenvalues --- 0.01495 0.01525 0.01552 0.01569 0.01588 Eigenvalues --- 0.01602 0.01635 0.01725 0.01828 0.01851 Eigenvalues --- 0.01955 0.02138 0.02237 0.02302 0.02463 Eigenvalues --- 0.02678 0.02871 0.03023 0.03077 0.03221 Eigenvalues --- 0.03528 0.03628 0.04099 0.04267 0.04302 Eigenvalues --- 0.04354 0.04453 0.04462 0.04506 0.04567 Eigenvalues --- 0.04609 0.04784 0.04847 0.04928 0.04961 Eigenvalues --- 0.05008 0.05020 0.05079 0.05158 0.05261 Eigenvalues --- 0.05334 0.05360 0.05498 0.05511 0.05643 Eigenvalues --- 0.05908 0.05937 0.05978 0.06023 0.06277 Eigenvalues --- 0.06362 0.06391 0.06633 0.06679 0.06780 Eigenvalues --- 0.06811 0.06864 0.07063 0.07104 0.07112 Eigenvalues --- 0.07200 0.07250 0.07397 0.07490 0.07540 Eigenvalues --- 0.07762 0.08230 0.08597 0.08619 0.09351 Eigenvalues --- 0.09404 0.09548 0.09643 0.10056 0.10235 Eigenvalues --- 0.10320 0.10662 0.10694 0.10755 0.10760 Eigenvalues --- 0.11322 0.11416 0.11592 0.11791 0.12610 Eigenvalues --- 0.13123 0.14418 0.15266 0.15301 0.15777 Eigenvalues --- 0.15861 0.15923 0.15961 0.15969 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16023 Eigenvalues --- 0.16040 0.16107 0.16228 0.16292 0.16629 Eigenvalues --- 0.16833 0.16909 0.16970 0.17426 0.17785 Eigenvalues --- 0.18371 0.19137 0.19263 0.19376 0.19478 Eigenvalues --- 0.19765 0.20147 0.20225 0.20415 0.20534 Eigenvalues --- 0.21251 0.21607 0.23242 0.23698 0.24066 Eigenvalues --- 0.24692 0.24788 0.24983 0.24989 0.24993 Eigenvalues --- 0.25001 0.25010 0.25225 0.25274 0.25745 Eigenvalues --- 0.25831 0.26127 0.26195 0.26679 0.26888 Eigenvalues --- 0.27211 0.27439 0.27528 0.27573 0.27741 Eigenvalues --- 0.27902 0.28059 0.28148 0.28358 0.28669 Eigenvalues --- 0.29908 0.30239 0.30453 0.30548 0.30614 Eigenvalues --- 0.30677 0.30709 0.30735 0.30806 0.30856 Eigenvalues --- 0.30874 0.30888 0.30951 0.31052 0.31073 Eigenvalues --- 0.31130 0.31149 0.31174 0.31263 0.31444 Eigenvalues --- 0.31580 0.31609 0.31705 0.31774 0.31855 Eigenvalues --- 0.31900 0.31932 0.31941 0.31948 0.32241 Eigenvalues --- 0.32372 0.32936 0.33692 0.33967 0.36047 Eigenvalues --- 0.36903 0.38215 0.38500 0.39801 0.40100 Eigenvalues --- 0.40726 0.40782 0.40890 0.41231 0.41320 Eigenvalues --- 0.41567 0.41956 0.42081 0.42253 0.42484 Eigenvalues --- 0.42771 0.43235 0.43518 0.43805 0.44179 Eigenvalues --- 0.44311 0.44664 0.44792 0.45474 0.46094 Eigenvalues --- 0.46888 0.49728 0.52213 0.52708 0.53175 Eigenvalues --- 0.53220 0.53247 0.53340 0.53552 0.53769 Eigenvalues --- 0.53910 0.53927 0.54028 0.54138 0.54405 Eigenvalues --- 0.54564 0.56316 0.88431 0.89928 0.90536 Eigenvalues --- 0.91507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.49045768D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.65D-04 SmlDif= 1.00D-05 RMS Error= 0.1194135672D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.85069 0.23616 -0.05258 -0.02853 -0.00574 Iteration 1 RMS(Cart)= 0.07135981 RMS(Int)= 0.00088107 Iteration 2 RMS(Cart)= 0.00218107 RMS(Int)= 0.00001900 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00001898 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001898 ITry= 1 IFail=0 DXMaxC= 2.84D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54218 -0.00041 0.00011 0.00039 0.00050 2.54267 R2 2.57948 0.00079 -0.00025 -0.00089 -0.00114 2.57834 R3 2.85559 0.00028 0.00000 0.00095 0.00094 2.85654 R4 2.89757 -0.00062 0.00006 -0.00019 -0.00013 2.89745 R5 2.06812 0.00048 0.00000 0.00037 0.00036 2.06849 R6 2.73866 0.00004 -0.00056 -0.00362 -0.00418 2.73447 R7 2.62740 0.00025 -0.00048 0.00465 0.00417 2.63156 R8 2.90016 -0.00034 -0.00057 -0.00052 -0.00109 2.89908 R9 2.06351 0.00017 -0.00030 0.00006 -0.00024 2.06327 R10 2.68198 0.00059 0.00020 0.00246 0.00266 2.68463 R11 2.84595 -0.00031 -0.00022 0.00005 -0.00016 2.84579 R12 2.07795 0.00008 -0.00016 0.00009 -0.00007 2.07788 R13 2.71090 -0.00027 0.00031 -0.00154 -0.00123 2.70967 R14 2.04973 0.00013 -0.00014 -0.00004 -0.00018 2.04955 R15 2.71055 -0.00059 -0.00055 -0.00155 -0.00210 2.70845 R16 1.83766 0.00012 0.00008 0.00015 0.00023 1.83789 R17 1.83327 0.00006 0.00006 -0.00009 -0.00003 1.83323 R18 2.54198 0.00032 0.00015 -0.00163 -0.00148 2.54050 R19 2.28632 0.00035 0.00006 -0.00045 -0.00039 2.28593 R20 2.72072 -0.00003 0.00036 -0.00145 -0.00109 2.71963 R21 2.06058 -0.00029 -0.00017 0.00070 0.00053 2.06111 R22 2.06285 0.00008 -0.00022 0.00070 0.00048 2.06333 R23 2.06282 -0.00019 -0.00016 -0.00221 -0.00236 2.06045 R24 2.89287 0.00020 -0.00091 0.00224 0.00132 2.89419 R25 2.08410 0.00009 0.00001 -0.00062 -0.00061 2.08349 R26 2.69579 0.00027 -0.00010 0.00040 0.00031 2.69610 R27 2.88374 0.00000 -0.00013 0.00157 0.00144 2.88518 R28 2.90897 -0.00023 -0.00036 0.00117 0.00082 2.90979 R29 2.06547 0.00017 -0.00028 -0.00032 -0.00060 2.06487 R30 2.65525 -0.00009 -0.00021 -0.00149 -0.00169 2.65356 R31 2.70270 -0.00059 -0.00032 0.00274 0.00242 2.70512 R32 2.91959 0.00017 0.00011 -0.00054 -0.00043 2.91915 R33 2.06747 0.00001 -0.00024 -0.00004 -0.00028 2.06719 R34 2.67770 -0.00007 0.00003 0.00035 0.00037 2.67808 R35 2.92157 -0.00037 -0.00006 0.00087 0.00080 2.92237 R36 2.07444 0.00001 -0.00016 -0.00005 -0.00021 2.07423 R37 2.66115 -0.00091 0.00016 -0.00158 -0.00142 2.65974 R38 2.06077 0.00012 -0.00010 -0.00117 -0.00127 2.05950 R39 2.71794 -0.00079 -0.00021 0.00252 0.00231 2.72025 R40 1.83731 -0.00020 -0.00002 0.00022 0.00020 1.83751 R41 1.84587 -0.00026 0.00019 0.00048 0.00066 1.84653 R42 2.52263 0.00012 -0.00003 -0.00021 -0.00024 2.52240 R43 2.29838 -0.00028 -0.00001 -0.00091 -0.00092 2.29746 R44 2.72391 -0.00014 -0.00006 0.00006 0.00000 2.72391 R45 2.06489 0.00006 -0.00021 0.00021 0.00000 2.06489 R46 2.06466 0.00007 -0.00021 0.00025 0.00004 2.06470 R47 2.05869 0.00006 -0.00025 0.00019 -0.00007 2.05863 R48 2.91270 -0.00129 -0.00058 0.00317 0.00259 2.91530 R49 2.07046 0.00016 -0.00001 -0.00048 -0.00050 2.06996 R50 2.69797 0.00010 -0.00063 -0.00119 -0.00182 2.69615 R51 2.87422 0.00013 -0.00003 0.00127 0.00124 2.87546 R52 2.93501 0.00041 0.00032 -0.00019 0.00012 2.93514 R53 2.06312 0.00019 -0.00020 -0.00051 -0.00070 2.06242 R54 2.69737 -0.00082 0.00005 -0.00187 -0.00182 2.69555 R55 2.66040 -0.00004 -0.00022 0.00113 0.00091 2.66130 R56 2.89666 0.00020 -0.00012 -0.00132 -0.00144 2.89522 R57 2.07494 0.00014 -0.00018 0.00013 -0.00006 2.07488 R58 2.67041 0.00055 -0.00008 0.00026 0.00018 2.67059 R59 2.95686 -0.00117 -0.00119 -0.00035 -0.00154 2.95532 R60 2.07033 0.00022 -0.00023 0.00109 0.00086 2.07120 R61 2.69169 0.00063 0.00041 -0.00045 -0.00004 2.69165 R62 2.06215 0.00019 -0.00028 0.00024 -0.00004 2.06211 R63 2.70347 -0.00095 -0.00044 -0.00074 -0.00118 2.70229 R64 1.84095 0.00020 0.00000 0.00025 0.00025 1.84121 R65 1.83719 0.00037 -0.00005 0.00149 0.00144 1.83862 R66 2.53127 -0.00054 -0.00051 0.00183 0.00132 2.53259 R67 2.29239 -0.00084 -0.00016 -0.00029 -0.00045 2.29194 R68 2.73884 -0.00082 0.00000 -0.00044 -0.00044 2.73840 R69 2.06335 0.00014 -0.00028 0.00041 0.00012 2.06347 R70 2.06325 0.00030 -0.00007 0.00029 0.00022 2.06347 R71 2.05908 0.00006 -0.00022 0.00014 -0.00009 2.05900 R72 2.91764 -0.00031 0.00004 0.00081 0.00086 2.91849 R73 2.07114 0.00020 -0.00026 0.00021 -0.00005 2.07108 R74 2.70226 0.00014 0.00001 -0.00041 -0.00040 2.70186 R75 2.92285 -0.00029 -0.00003 -0.00039 -0.00041 2.92243 R76 2.92888 0.00027 0.00009 -0.00066 -0.00058 2.92829 R77 2.07009 0.00005 -0.00026 0.00025 -0.00001 2.07008 R78 2.75049 -0.00013 0.00031 0.00072 0.00103 2.75152 R79 2.59447 0.00016 -0.00052 -0.00140 -0.00193 2.59254 R80 2.91167 0.00010 0.00013 0.00002 0.00014 2.91181 R81 2.07086 0.00003 -0.00033 -0.00010 -0.00043 2.07043 R82 2.70966 -0.00006 0.00042 0.00136 0.00178 2.71144 R83 2.90980 -0.00057 -0.00012 -0.00085 -0.00097 2.90883 R84 2.07064 0.00001 -0.00033 0.00003 -0.00031 2.07034 R85 2.66617 0.00017 0.00025 0.00047 0.00072 2.66689 R86 2.07059 0.00010 -0.00022 0.00006 -0.00016 2.07043 R87 1.85019 -0.00023 0.00008 0.00090 0.00098 1.85117 R88 1.82874 -0.00021 -0.00010 -0.00077 -0.00087 1.82787 R89 1.84729 -0.00002 -0.00001 0.00029 0.00028 1.84757 R90 2.53045 -0.00028 -0.00017 -0.00007 -0.00024 2.53022 R91 2.28745 0.00021 -0.00012 0.00015 0.00003 2.28748 R92 1.85924 0.00002 -0.00007 0.00046 0.00039 1.85963 A1 2.17014 -0.00045 0.00023 -0.00117 -0.00094 2.16920 A2 2.10306 -0.00103 -0.00124 -0.00101 -0.00224 2.10082 A3 2.00909 0.00147 0.00089 0.00219 0.00309 2.01218 A4 1.94866 -0.00013 0.00084 -0.00276 -0.00195 1.94671 A5 1.90678 -0.00014 0.00020 0.00033 0.00053 1.90731 A6 1.87107 -0.00073 -0.00056 -0.00393 -0.00450 1.86657 A7 1.86151 0.00043 -0.00067 0.00629 0.00562 1.86713 A8 1.96371 0.00019 -0.00027 -0.00450 -0.00480 1.95891 A9 1.91184 0.00040 0.00050 0.00488 0.00538 1.91722 A10 1.89606 0.00011 -0.00007 0.00157 0.00150 1.89756 A11 1.90027 -0.00006 -0.00013 0.00065 0.00051 1.90078 A12 1.93951 -0.00017 -0.00021 -0.00273 -0.00294 1.93656 A13 1.91349 -0.00013 0.00003 0.00160 0.00163 1.91512 A14 1.95528 -0.00004 0.00001 -0.00039 -0.00038 1.95490 A15 1.85837 0.00029 0.00038 -0.00067 -0.00028 1.85808 A16 1.91020 0.00001 -0.00062 -0.00056 -0.00117 1.90902 A17 1.88705 -0.00013 -0.00015 0.00057 0.00042 1.88746 A18 1.85316 0.00015 0.00014 0.00110 0.00124 1.85440 A19 1.91651 -0.00010 0.00029 -0.00079 -0.00049 1.91601 A20 1.97235 -0.00006 0.00002 0.00066 0.00068 1.97303 A21 1.92182 0.00014 0.00029 -0.00092 -0.00063 1.92119 A22 2.12623 0.00026 -0.00019 0.00064 0.00045 2.12668 A23 2.05630 -0.00014 -0.00011 -0.00136 -0.00146 2.05484 A24 2.10017 -0.00013 0.00027 0.00074 0.00101 2.10119 A25 2.01134 0.00003 0.00036 0.00197 0.00233 2.01366 A26 2.12368 -0.00004 0.00005 0.00371 0.00376 2.12744 A27 1.88323 0.00006 -0.00008 0.00151 0.00144 1.88467 A28 1.88311 0.00026 0.00010 -0.00001 0.00009 1.88320 A29 2.08494 0.00127 0.00079 0.00313 0.00381 2.08875 A30 2.10361 -0.00091 -0.00111 -0.00035 -0.00157 2.10204 A31 2.09441 -0.00033 0.00044 -0.00236 -0.00201 2.09240 A32 2.14417 0.00174 0.00150 0.00548 0.00697 2.15114 A33 1.93004 0.00064 0.00012 -0.00515 -0.00503 1.92501 A34 1.83538 -0.00020 -0.00003 0.00034 0.00030 1.83568 A35 1.95834 -0.00019 0.00055 0.00397 0.00452 1.96286 A36 1.92014 -0.00026 -0.00008 -0.00208 -0.00216 1.91798 A37 1.90673 -0.00002 -0.00015 0.00099 0.00085 1.90758 A38 1.91217 0.00001 -0.00042 0.00184 0.00142 1.91358 A39 1.87710 -0.00030 -0.00026 0.00410 0.00383 1.88093 A40 1.95218 0.00025 -0.00003 0.00246 0.00240 1.95457 A41 1.97439 0.00035 -0.00084 -0.00064 -0.00147 1.97291 A42 1.91290 0.00005 0.00037 -0.00168 -0.00131 1.91160 A43 1.84170 0.00025 0.00053 0.00227 0.00279 1.84449 A44 1.90162 -0.00060 0.00029 -0.00639 -0.00609 1.89552 A45 1.93772 -0.00016 0.00034 -0.00013 0.00021 1.93793 A46 1.97934 0.00033 0.00027 0.00115 0.00142 1.98077 A47 1.85204 -0.00061 -0.00044 -0.00117 -0.00161 1.85042 A48 1.83691 0.00007 0.00037 0.00024 0.00062 1.83752 A49 1.90227 0.00020 0.00014 -0.00059 -0.00045 1.90182 A50 1.95604 0.00018 -0.00066 0.00045 -0.00021 1.95583 A51 1.95303 -0.00015 0.00044 -0.00092 -0.00050 1.95253 A52 1.87258 -0.00006 -0.00030 0.00068 0.00039 1.87297 A53 1.92816 -0.00012 0.00010 -0.00112 -0.00102 1.92714 A54 1.88545 0.00016 0.00008 0.00121 0.00128 1.88673 A55 1.96336 0.00026 -0.00070 0.00063 -0.00007 1.96330 A56 1.85577 -0.00009 0.00040 -0.00037 0.00003 1.85580 A57 1.92821 0.00025 0.00061 0.00047 0.00106 1.92928 A58 1.89733 0.00007 -0.00010 -0.00040 -0.00050 1.89682 A59 1.95503 -0.00020 -0.00016 0.00034 0.00019 1.95522 A60 1.89323 -0.00014 -0.00042 0.00084 0.00042 1.89366 A61 1.93153 -0.00010 -0.00048 0.00078 0.00031 1.93183 A62 1.85582 0.00012 0.00054 -0.00213 -0.00159 1.85424 A63 1.96044 -0.00038 -0.00001 -0.00641 -0.00643 1.95400 A64 1.81837 0.00050 -0.00047 0.00631 0.00586 1.82423 A65 1.92572 -0.00016 0.00039 -0.00151 -0.00113 1.92459 A66 1.92424 -0.00024 0.00029 0.00453 0.00480 1.92904 A67 1.92371 0.00032 -0.00004 -0.00088 -0.00092 1.92279 A68 1.90846 -0.00003 -0.00019 -0.00159 -0.00178 1.90669 A69 1.99986 -0.00037 0.00014 0.00042 0.00055 2.00042 A70 2.03260 0.00021 -0.00002 0.00416 0.00414 2.03674 A71 1.85949 -0.00041 -0.00059 0.00028 -0.00031 1.85918 A72 1.85441 -0.00031 -0.00060 0.00510 0.00450 1.85891 A73 1.96354 -0.00074 0.00010 -0.00349 -0.00338 1.96016 A74 2.14910 0.00060 -0.00050 0.00398 0.00349 2.15259 A75 2.16913 0.00014 0.00086 -0.00192 -0.00104 2.16808 A76 2.01743 0.00014 -0.00024 0.00114 0.00090 2.01833 A77 1.92633 0.00008 -0.00010 0.00066 0.00057 1.92690 A78 1.92534 -0.00011 0.00019 -0.00079 -0.00059 1.92474 A79 1.83847 -0.00015 0.00000 0.00048 0.00047 1.83894 A80 1.90698 0.00006 -0.00008 0.00012 0.00004 1.90702 A81 1.93397 0.00004 0.00003 -0.00037 -0.00033 1.93363 A82 1.93219 0.00008 -0.00004 -0.00010 -0.00014 1.93204 A83 1.89133 0.00022 -0.00037 0.00170 0.00133 1.89265 A84 1.90134 0.00028 -0.00002 0.00037 0.00035 1.90169 A85 1.91890 -0.00131 -0.00084 -0.00057 -0.00141 1.91749 A86 1.92230 -0.00012 0.00049 -0.00010 0.00039 1.92270 A87 1.87170 0.00036 -0.00026 -0.00053 -0.00079 1.87091 A88 1.95715 0.00054 0.00095 -0.00080 0.00016 1.95731 A89 1.93034 0.00020 0.00028 0.00139 0.00167 1.93201 A90 1.97334 0.00005 0.00047 0.00188 0.00235 1.97568 A91 1.88353 0.00006 -0.00005 0.00055 0.00050 1.88404 A92 1.82735 -0.00025 -0.00018 -0.00066 -0.00084 1.82652 A93 1.93501 -0.00014 -0.00027 0.00019 -0.00009 1.93492 A94 1.91472 0.00007 -0.00027 -0.00342 -0.00369 1.91103 A95 1.92156 -0.00003 0.00004 -0.00110 -0.00106 1.92051 A96 1.87114 -0.00006 -0.00004 -0.00012 -0.00016 1.87099 A97 1.96727 -0.00002 0.00001 -0.00038 -0.00038 1.96689 A98 1.88533 -0.00004 -0.00013 0.00057 0.00043 1.88576 A99 1.88355 -0.00002 -0.00001 -0.00004 -0.00005 1.88351 A100 1.93367 0.00017 0.00012 0.00111 0.00123 1.93490 A101 1.94302 -0.00073 -0.00023 -0.00193 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-0.00020 0.00266 -0.00020 0.00246 -2.55614 D191 -0.54134 -0.00013 0.00230 -0.00148 0.00081 -0.54053 D192 -2.66582 0.00029 0.00251 0.00197 0.00448 -2.66134 D193 1.53061 0.00000 0.00223 0.00053 0.00276 1.53337 D194 -0.63597 -0.00010 -0.00269 0.00001 -0.00268 -0.63864 D195 -2.69425 -0.00025 -0.00239 -0.00147 -0.00386 -2.69810 D196 1.58661 -0.00030 -0.00239 -0.00013 -0.00253 1.58408 D197 2.45532 -0.00040 -0.00269 -0.02274 -0.02543 2.42989 D198 -0.72145 0.00022 0.00336 0.00630 0.00966 -0.71179 D199 -1.75174 -0.00041 -0.00315 -0.02223 -0.02538 -1.77711 D200 1.35468 0.00020 0.00290 0.00682 0.00972 1.36439 D201 0.23071 -0.00040 -0.00295 -0.02372 -0.02666 0.20404 D202 -2.94607 0.00022 0.00310 0.00533 0.00843 -2.93764 D203 1.55073 -0.00018 -0.00079 -0.01567 -0.01646 1.53427 D204 -0.54906 -0.00011 -0.00091 -0.01629 -0.01720 -0.56626 D205 -2.63994 -0.00012 -0.00043 -0.01288 -0.01331 -2.65325 D206 -0.53665 0.00009 0.00002 -0.01022 -0.01021 -0.54685 D207 -2.63644 0.00017 -0.00011 -0.01085 -0.01095 -2.64739 D208 1.55587 0.00016 0.00038 -0.00743 -0.00706 1.54881 D209 -2.61580 -0.00031 -0.00030 -0.01415 -0.01446 -2.63026 D210 1.56759 -0.00024 -0.00043 -0.01478 -0.01520 1.55239 D211 -0.52328 -0.00025 0.00006 -0.01136 -0.01131 -0.53459 D212 1.18527 -0.00028 0.00098 0.00412 0.00508 1.19035 D213 -0.92646 -0.00013 0.00143 0.00902 0.01044 -0.91602 D214 -2.97573 0.00014 0.00071 0.00782 0.00853 -2.96720 D215 0.64617 -0.00012 -0.00722 -0.02780 -0.03502 0.61115 D216 2.78707 -0.00010 -0.00697 -0.02820 -0.03517 2.75190 D217 -1.44510 -0.00031 -0.00688 -0.02955 -0.03643 -1.48153 D218 -0.51433 0.00000 0.00065 0.01009 0.01075 -0.50358 D219 1.52560 0.00000 0.00058 0.01361 0.01419 1.53979 D220 -2.73605 0.00017 0.00088 0.01317 0.01406 -2.72199 D221 1.57861 -0.00011 0.00080 0.00857 0.00937 1.58799 D222 -2.66465 -0.00011 0.00073 0.01209 0.01282 -2.65183 D223 -0.64311 0.00006 0.00103 0.01166 0.01268 -0.63043 D224 -2.60590 0.00006 0.00068 0.01361 0.01429 -2.59161 D225 -0.56598 0.00005 0.00061 0.01712 0.01774 -0.54824 D226 1.45556 0.00022 0.00091 0.01669 0.01760 1.47317 D227 1.96034 0.00039 0.00897 0.10971 0.11869 2.07903 D228 -2.19559 0.00050 0.00937 0.11005 0.11940 -2.07619 D229 -0.10999 0.00054 0.00935 0.11540 0.12475 0.01476 D230 -1.04459 -0.00022 -0.00303 -0.00583 -0.00885 -1.05345 D231 1.04338 -0.00017 -0.00208 -0.00653 -0.00860 1.03478 D232 3.13011 0.00002 -0.00164 -0.00518 -0.00683 3.12329 D233 -3.07232 -0.00017 -0.00281 -0.00896 -0.01177 -3.08409 D234 -0.98434 -0.00012 -0.00186 -0.00966 -0.01152 -0.99586 D235 1.10239 0.00007 -0.00143 -0.00831 -0.00974 1.09265 D236 1.17565 -0.00023 -0.00298 -0.01078 -0.01376 1.16189 D237 -3.01956 -0.00019 -0.00203 -0.01148 -0.01351 -3.03307 D238 -0.93282 0.00000 -0.00159 -0.01014 -0.01173 -0.94455 D239 1.05506 0.00003 0.00145 0.00682 0.00827 1.06333 D240 -1.14811 0.00011 0.00122 0.00888 0.01010 -1.13800 D241 3.08242 0.00010 0.00132 0.00654 0.00786 3.09028 D242 -0.01679 -0.00007 0.00212 0.00693 0.00905 -0.00774 D243 -3.12360 -0.00068 -0.00386 -0.02178 -0.02565 3.13394 Item Value Threshold Converged? Maximum Force 0.001740 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.283816 0.001800 NO RMS Displacement 0.071082 0.001200 NO Predicted change in Energy=-3.567390D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:30:20 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 -7.290398 -0.058326 0.892555 2 6 0 -5.560164 0.266586 -0.703780 3 6 0 -6.401448 1.412368 -1.278513 4 6 0 -7.873519 0.980877 -1.297602 5 6 0 -8.231525 0.366907 0.030063 6 1 0 -6.065600 1.621995 -2.296041 7 1 0 -8.489991 1.874382 -1.472693 8 1 0 -9.269327 0.283068 0.333768 9 1 0 -5.729726 -0.668291 -1.247281 10 8 0 -5.947219 0.032459 0.670718 11 8 0 -4.229467 0.673514 -0.757521 12 8 0 -6.206672 2.607774 -0.536014 13 1 0 -6.620819 2.490409 0.336108 14 8 0 -8.009445 0.066563 -2.393781 15 1 0 -8.831565 -0.432273 -2.265778 16 6 0 -7.686011 -0.626440 2.236324 17 8 0 -6.960604 -1.619953 2.778592 18 8 0 -8.650725 -0.194254 2.824393 19 6 0 -6.078142 -2.460948 2.013617 20 1 0 -5.057052 -2.080579 2.061633 21 1 0 -6.132234 -3.441320 2.491235 22 1 0 -6.382853 -2.544385 0.970046 23 6 0 -2.269557 -0.799607 -0.584458 24 6 0 -0.803509 0.971763 -1.208299 25 6 0 -1.634836 2.024809 -0.452678 26 6 0 -2.490855 1.388634 0.664804 27 6 0 -3.239158 0.144105 0.133108 28 1 0 -1.557802 -1.184019 0.164686 29 1 0 -2.311273 2.486969 -1.177579 30 1 0 -1.826876 1.073801 1.480164 31 1 0 -3.717213 -0.370766 0.966251 32 1 0 -0.375964 1.391476 -2.122080 33 8 0 -1.554048 -0.138732 -1.626957 34 8 0 0.259964 0.599919 -0.325172 35 8 0 -0.798290 3.062207 0.029391 36 1 0 -0.086456 2.631939 0.533039 37 8 0 -3.394613 2.309828 1.226588 38 1 0 -4.099880 2.446116 0.564147 39 6 0 -2.957207 -2.030538 -1.170104 40 8 0 -2.237847 -2.599460 -2.139912 41 8 0 -4.002681 -2.479135 -0.741353 42 6 0 -2.794942 -3.802320 -2.706032 43 1 0 -2.908496 -4.568820 -1.935603 44 1 0 -3.769602 -3.594024 -3.153703 45 1 0 -2.082274 -4.120577 -3.466006 46 6 0 2.654082 0.588100 -0.721169 47 6 0 3.610354 -0.876935 0.873467 48 6 0 2.838832 -1.984222 0.104620 49 6 0 1.389702 -1.546704 -0.131772 50 6 0 1.327920 -0.181375 -0.891910 51 1 0 3.388749 0.171387 -1.418640 52 1 0 2.824786 -2.875245 0.746057 53 1 0 0.887665 -2.311785 -0.735009 54 1 0 1.136293 -0.345905 -1.953499 55 1 0 3.504962 -1.010963 1.951450 56 8 0 3.109311 0.434762 0.622276 57 8 0 4.963635 -0.944585 0.489584 58 8 0 3.414834 -2.277812 -1.152043 59 1 0 4.300177 -2.642576 -0.971983 60 8 0 0.761084 -1.465392 1.143776 61 1 0 0.377465 -0.572674 1.194180 62 6 0 2.455983 2.049368 -1.096412 63 8 0 2.633063 2.902806 -0.078379 64 8 0 2.166034 2.369356 -2.229782 65 6 0 2.389693 4.296594 -0.391444 66 1 0 3.003965 4.608975 -1.238456 67 1 0 1.332812 4.435042 -0.628457 68 1 0 2.661434 4.841936 0.511845 69 6 0 7.248968 -1.486508 1.031774 70 6 0 7.518852 0.459307 -0.371995 71 6 0 6.751202 1.410143 0.580813 72 6 0 6.227296 0.674337 1.829164 73 6 0 5.949472 -0.806984 1.516261 74 1 0 7.778249 -1.878989 1.907543 75 1 0 5.903537 1.835328 0.032106 76 1 0 7.028216 0.714469 2.575622 77 1 0 5.596888 -1.307992 2.424596 78 1 0 6.833032 -0.020068 -1.078985 79 8 0 8.166748 -0.578285 0.417746 80 8 0 8.489017 1.119363 -1.082809 81 1 0 8.832144 1.798779 -0.466148 82 8 0 7.648678 2.450132 0.995189 83 1 0 7.293351 3.301907 0.705659 84 8 0 5.118134 1.325270 2.410281 85 1 0 4.396052 1.350017 1.751597 86 6 0 6.988244 -2.685229 0.090122 87 8 0 7.838589 -2.740884 -0.942622 88 8 0 6.106924 -3.497344 0.260433 89 1 0 8.442526 -1.969442 -0.850205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1290929 0.0229250 0.0216586 Leave Link 202 at Sat Mar 29 18:30:20 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 7767.5050749988 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 Sat Mar 29 18:30:20 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= 1.02D-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= 711 711 711 711 711 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:30:23 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 Sat Mar 29 18:30:23 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= 0.010068 0.000238 0.000785 Rot= 0.999999 0.001432 0.000033 0.000080 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= -2856.87101599163 Leave Link 401 at Sat Mar 29 18:30:28 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= 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= -2856.94981312823 DIIS: error= 2.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94981312823 IErMin= 1 ErrMin= 2.28D-03 ErrMax= 2.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-02 BMatP= 1.11D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.393 Goal= None Shift= 0.000 GapD= 1.393 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.14D-04 MaxDP=1.44D-02 OVMax= 1.68D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.14D-04 CP: 1.00D+00 E= -2856.97012414805 Delta-E= -0.020311019814 Rises=F Damp=F DIIS: error= 2.84D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97012414805 IErMin= 2 ErrMin= 2.84D-04 ErrMax= 2.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-04 BMatP= 1.11D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 Coeff-Com: -0.487D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.486D-01 0.105D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.04D-05 MaxDP=3.87D-03 DE=-2.03D-02 OVMax= 5.12D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.87D-05 CP: 1.00D+00 1.06D+00 E= -2856.97004396047 Delta-E= 0.000080187576 Rises=F Damp=F DIIS: error= 5.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97012414805 IErMin= 2 ErrMin= 2.84D-04 ErrMax= 5.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-04 BMatP= 2.64D-04 IDIUse=3 WtCom= 3.07D-01 WtEn= 6.93D-01 Coeff-Com: -0.487D-01 0.651D+00 0.398D+00 Coeff-En: 0.000D+00 0.566D+00 0.434D+00 Coeff: -0.150D-01 0.592D+00 0.423D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.16D-05 MaxDP=2.87D-03 DE= 8.02D-05 OVMax= 5.10D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.33D-05 CP: 1.00D+00 1.08D+00 4.18D-01 E= -2856.97043363176 Delta-E= -0.000389671291 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97043363176 IErMin= 4 ErrMin= 1.97D-04 ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-05 BMatP= 2.64D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: -0.197D-01 0.218D+00 0.254D+00 0.547D+00 Coeff-En: 0.000D+00 0.000D+00 0.422D-01 0.958D+00 Coeff: -0.196D-01 0.218D+00 0.254D+00 0.548D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.76D-06 MaxDP=1.05D-03 DE=-3.90D-04 OVMax= 1.99D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.33D-06 CP: 1.00D+00 1.09D+00 4.94D-01 6.87D-01 E= -2856.97046252851 Delta-E= -0.000028896749 Rises=F Damp=F DIIS: error= 7.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97046252851 IErMin= 5 ErrMin= 7.52D-05 ErrMax= 7.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-06 BMatP= 4.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-02 0.554D-01 0.115D+00 0.368D+00 0.468D+00 Coeff: -0.623D-02 0.554D-01 0.115D+00 0.368D+00 0.468D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=3.34D-04 DE=-2.89D-05 OVMax= 6.20D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97032764856 Delta-E= 0.000134879947 Rises=F Damp=F DIIS: error= 7.02D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97032764856 IErMin= 1 ErrMin= 7.02D-05 ErrMax= 7.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-06 BMatP= 6.86D-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=2.82D-06 MaxDP=3.34D-04 DE= 1.35D-04 OVMax= 3.09D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.19D-05 CP: 1.00D+00 E= -2856.97033331075 Delta-E= -0.000005662187 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97033331075 IErMin= 2 ErrMin= 2.68D-05 ErrMax= 2.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-07 BMatP= 6.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D+00 0.855D+00 Coeff: 0.145D+00 0.855D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=3.32D-04 DE=-5.66D-06 OVMax= 5.76D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.38D-06 CP: 1.00D+00 1.01D+00 E= -2856.97033224495 Delta-E= 0.000001065800 Rises=F Damp=F DIIS: error= 5.00D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97033331075 IErMin= 2 ErrMin= 2.68D-05 ErrMax= 5.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 8.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-02 0.623D+00 0.381D+00 Coeff: -0.354D-02 0.623D+00 0.381D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=2.28D-04 DE= 1.07D-06 OVMax= 4.06D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.60D-07 CP: 1.00D+00 1.01D+00 3.90D-01 E= -2856.97033393833 Delta-E= -0.000001693379 Rises=F Damp=F DIIS: error= 5.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97033393833 IErMin= 4 ErrMin= 5.50D-06 ErrMax= 5.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-08 BMatP= 8.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-02 0.364D+00 0.234D+00 0.408D+00 Coeff: -0.535D-02 0.364D+00 0.234D+00 0.408D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=2.07D-05 DE=-1.69D-06 OVMax= 4.30D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 1.00D+00 1.01D+00 3.94D-01 5.64D-01 E= -2856.97033396419 Delta-E= -0.000000025862 Rises=F Damp=F DIIS: error= 7.20D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97033396419 IErMin= 5 ErrMin= 7.20D-07 ErrMax= 7.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 3.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-02 0.140D+00 0.908D-01 0.212D+00 0.560D+00 Coeff: -0.243D-02 0.140D+00 0.908D-01 0.212D+00 0.560D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.06D-08 MaxDP=3.51D-06 DE=-2.59D-08 OVMax= 6.03D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.06D-08 CP: 1.00D+00 1.01D+00 3.95D-01 5.82D-01 7.66D-01 E= -2856.97033396496 Delta-E= -0.000000000768 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97033396496 IErMin= 6 ErrMin= 1.73D-07 ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-11 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-03 0.251D-01 0.165D-01 0.556D-01 0.270D+00 0.633D+00 Coeff: -0.553D-03 0.251D-01 0.165D-01 0.556D-01 0.270D+00 0.633D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=1.12D-06 DE=-7.68D-10 OVMax= 2.03D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 1.01D+00 3.94D-01 5.90D-01 8.06D-01 CP: 8.01D-01 E= -2856.97033396485 Delta-E= 0.000000000109 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97033396496 IErMin= 7 ErrMin= 1.52D-07 ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-11 BMatP= 9.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-04-0.259D-02-0.159D-02 0.658D-02 0.928D-01 0.390D+00 Coeff-Com: 0.514D+00 Coeff: -0.284D-04-0.259D-02-0.159D-02 0.658D-02 0.928D-01 0.390D+00 Coeff: 0.514D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.00D-09 MaxDP=8.81D-07 DE= 1.09D-10 OVMax= 1.22D-06 SCF Done: E(RB3LYP) = -2856.97033396 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0086 KE= 2.832500273513D+03 PE=-2.222701087951D+04 EE= 8.770035197030D+03 Leave Link 502 at Sat Mar 29 18:33:32 2014, MaxMem= 1048576000 cpu: 1460.3 (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 Sat Mar 29 18:33:32 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 Sat Mar 29 18:33:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 18:34:27 2014, MaxMem= 1048576000 cpu: 435.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.84527422D-01-2.32068228D-01-9.50320037D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000367928 -0.000305491 0.000026172 2 6 0.000137200 0.000718398 0.000445432 3 6 0.000326462 -0.000035871 0.000016773 4 6 0.000210311 -0.000136111 -0.000232213 5 6 0.000433826 -0.000171881 0.000072958 6 1 -0.000103448 -0.000249675 -0.000290969 7 1 0.000010185 0.000301989 0.000141071 8 1 -0.000213620 -0.000083695 -0.000114075 9 1 0.000003537 -0.000468129 -0.000280264 10 8 0.001136181 -0.000017757 0.000167623 11 8 0.000085375 -0.000961766 -0.001377631 12 8 -0.000035603 0.000187462 0.000675188 13 1 -0.000131227 -0.000045373 0.000095935 14 8 -0.000066446 -0.000082155 0.000415057 15 1 -0.000042993 -0.000084949 -0.000153682 16 6 -0.000636441 -0.000083211 -0.000464812 17 8 0.000197555 -0.000654110 -0.000356780 18 8 -0.000410499 0.000924577 0.000195632 19 6 0.001044618 0.000694089 0.001041773 20 1 0.000246267 -0.000273445 -0.000362651 21 1 0.000094764 -0.000019589 -0.000115476 22 1 -0.000548191 0.000136023 -0.000733872 23 6 -0.000450979 0.000173708 -0.000463742 24 6 0.000681082 -0.000135648 0.000018276 25 6 0.000483371 0.000053738 0.000490015 26 6 -0.000276381 -0.000030879 0.000101498 27 6 -0.000337243 0.000578095 0.000899189 28 1 -0.000178365 0.000030262 0.000299082 29 1 -0.000047041 0.000089674 -0.000112902 30 1 0.000163421 0.000007779 0.000085874 31 1 -0.000247967 -0.000590140 0.000257879 32 1 0.000278431 0.000318018 -0.000190353 33 8 -0.000079955 0.000512842 -0.000454726 34 8 0.000620521 0.000195541 0.000231704 35 8 0.000447222 0.000020102 -0.000777768 36 1 -0.000405934 0.000002786 0.000167979 37 8 -0.000110320 -0.000724079 -0.000077814 38 1 0.000439488 0.000278094 -0.000248246 39 6 -0.000269584 -0.000619309 0.001463840 40 8 0.000502171 0.000009921 -0.000857808 41 8 -0.000771564 0.000522809 0.000136517 42 6 -0.000079811 0.000138278 0.000170858 43 1 0.000008449 -0.000016312 0.000092480 44 1 -0.000066382 0.000024300 0.000006748 45 1 0.000144182 0.000103668 -0.000046503 46 6 -0.002296546 0.000068872 0.000304990 47 6 0.000635267 0.000403101 -0.000175389 48 6 -0.000004349 0.000150752 0.000030238 49 6 0.000620038 -0.000194891 0.000769810 50 6 -0.000371309 0.000257124 -0.000179030 51 1 -0.000152242 -0.000295292 -0.000277284 52 1 0.000082791 -0.000065610 0.000116500 53 1 -0.000169600 0.000008302 -0.000220351 54 1 0.000130276 -0.000142507 -0.000195802 55 1 -0.000003230 -0.000122974 0.000336988 56 8 -0.001069541 -0.000097770 0.000022449 57 8 0.000023662 -0.000735890 -0.000044471 58 8 0.000456901 -0.000054315 -0.000054130 59 1 0.000026630 0.000095245 -0.000221108 60 8 -0.000070951 0.000368986 -0.000825538 61 1 -0.000070157 -0.000010003 0.000425438 62 6 0.001754232 0.000584412 -0.000865682 63 8 -0.000270852 -0.000062598 -0.000277622 64 8 -0.000953173 0.000151018 0.000931296 65 6 -0.000280223 -0.000855208 -0.000058685 66 1 0.000102101 -0.000095118 -0.000099895 67 1 -0.000190319 -0.000036142 -0.000058161 68 1 -0.000048518 0.000077835 0.000075413 69 6 0.000621523 -0.000750783 0.000885870 70 6 0.000205394 0.000483993 0.000829690 71 6 0.000484909 0.000109961 0.000547030 72 6 -0.000709271 -0.000093001 -0.000209011 73 6 0.000090785 0.000145514 -0.000179205 74 1 -0.000067150 0.000089842 0.000398427 75 1 0.000134085 0.000071919 -0.000357757 76 1 0.000105173 -0.000128506 -0.000086444 77 1 -0.000195304 -0.000207422 0.000002913 78 1 -0.000059925 -0.000084312 -0.000066949 79 8 -0.000197556 0.000421104 -0.000367932 80 8 0.000279806 0.000426925 -0.000100996 81 1 -0.000200604 -0.000256395 -0.000310952 82 8 0.000636193 -0.000454470 -0.001500383 83 1 -0.000474922 0.000035178 0.000816722 84 8 0.000641853 0.000365013 0.000743250 85 1 -0.000301034 -0.000050737 0.000220625 86 6 -0.001889794 0.001900207 -0.001894881 87 8 0.000295488 -0.000657415 0.000188789 88 8 0.000785224 -0.000728304 0.000673288 89 1 0.000117545 -0.000268221 0.000304671 ------------------------------------------------------------------- Cartesian Forces: Max 0.002296546 RMS 0.000493496 Leave Link 716 at Sat Mar 29 18:34:27 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. Internal Forces: Max 0.002782543 RMS 0.000496625 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 = .49662D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= -2.88D-04 DEPred=-3.57D-04 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 1.6971D+00 1.1228D+00 Trust test= 8.07D-01 RLast= 3.74D-01 DXMaxT set to 1.12D+00 ITU= 1 1 1 0 1 0 -1 0 0 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00083 0.00318 0.00368 0.00455 0.00488 Eigenvalues --- 0.00518 0.00532 0.00560 0.00606 0.00656 Eigenvalues --- 0.00722 0.00906 0.01024 0.01097 0.01145 Eigenvalues --- 0.01272 0.01276 0.01303 0.01328 0.01373 Eigenvalues --- 0.01396 0.01427 0.01455 0.01488 0.01493 Eigenvalues --- 0.01522 0.01534 0.01558 0.01564 0.01602 Eigenvalues --- 0.01617 0.01720 0.01819 0.01843 0.01851 Eigenvalues --- 0.02132 0.02200 0.02238 0.02325 0.02523 Eigenvalues --- 0.02797 0.03024 0.03074 0.03192 0.03332 Eigenvalues --- 0.03612 0.03702 0.04065 0.04288 0.04346 Eigenvalues --- 0.04354 0.04451 0.04482 0.04506 0.04605 Eigenvalues --- 0.04741 0.04781 0.04851 0.04930 0.04970 Eigenvalues --- 0.05000 0.05034 0.05080 0.05205 0.05285 Eigenvalues --- 0.05329 0.05355 0.05487 0.05593 0.05641 Eigenvalues --- 0.05896 0.05939 0.05993 0.06094 0.06268 Eigenvalues --- 0.06362 0.06382 0.06643 0.06656 0.06781 Eigenvalues --- 0.06826 0.06887 0.07053 0.07087 0.07121 Eigenvalues --- 0.07223 0.07333 0.07399 0.07495 0.07556 Eigenvalues --- 0.07766 0.08243 0.08583 0.08656 0.09400 Eigenvalues --- 0.09505 0.09538 0.09651 0.10048 0.10234 Eigenvalues --- 0.10324 0.10687 0.10691 0.10756 0.10770 Eigenvalues --- 0.11354 0.11417 0.11642 0.11836 0.12706 Eigenvalues --- 0.13229 0.14439 0.15273 0.15400 0.15765 Eigenvalues --- 0.15847 0.15930 0.15965 0.15967 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16018 0.16036 Eigenvalues --- 0.16061 0.16131 0.16224 0.16287 0.16717 Eigenvalues --- 0.16821 0.16935 0.17020 0.17500 0.17802 Eigenvalues --- 0.18436 0.19095 0.19304 0.19377 0.19480 Eigenvalues --- 0.19754 0.20127 0.20181 0.20411 0.20628 Eigenvalues --- 0.21225 0.21654 0.23284 0.23678 0.24002 Eigenvalues --- 0.24697 0.24803 0.24984 0.24993 0.25002 Eigenvalues --- 0.25008 0.25176 0.25224 0.25288 0.25712 Eigenvalues --- 0.25828 0.26098 0.26265 0.26692 0.26917 Eigenvalues --- 0.27321 0.27438 0.27567 0.27610 0.27804 Eigenvalues --- 0.27973 0.28042 0.28157 0.28374 0.28858 Eigenvalues --- 0.29955 0.30226 0.30513 0.30579 0.30613 Eigenvalues --- 0.30682 0.30726 0.30747 0.30809 0.30859 Eigenvalues --- 0.30875 0.30923 0.30997 0.31053 0.31123 Eigenvalues --- 0.31148 0.31152 0.31195 0.31316 0.31563 Eigenvalues --- 0.31604 0.31689 0.31739 0.31774 0.31879 Eigenvalues --- 0.31931 0.31941 0.31948 0.31966 0.32227 Eigenvalues --- 0.32794 0.33372 0.33696 0.35624 0.36712 Eigenvalues --- 0.37645 0.38223 0.38557 0.39986 0.40370 Eigenvalues --- 0.40704 0.40789 0.40806 0.41235 0.41536 Eigenvalues --- 0.41935 0.42077 0.42247 0.42445 0.42739 Eigenvalues --- 0.43036 0.43372 0.43783 0.44028 0.44291 Eigenvalues --- 0.44632 0.44694 0.44961 0.45274 0.46196 Eigenvalues --- 0.47174 0.51038 0.52552 0.52907 0.53178 Eigenvalues --- 0.53245 0.53340 0.53545 0.53674 0.53784 Eigenvalues --- 0.53905 0.53946 0.54069 0.54136 0.54412 Eigenvalues --- 0.54747 0.59001 0.88469 0.89974 0.90610 Eigenvalues --- 0.91645 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.28381829D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.45D-04 SmlDif= 1.00D-05 RMS Error= 0.1486653196D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.88737 0.57520 -0.18540 0.07340 -0.35057 Iteration 1 RMS(Cart)= 0.09909689 RMS(Int)= 0.00426992 Iteration 2 RMS(Cart)= 0.00754982 RMS(Int)= 0.00009841 Iteration 3 RMS(Cart)= 0.00009948 RMS(Int)= 0.00003566 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003566 ITry= 1 IFail=0 DXMaxC= 5.60D-01 DCOld= 1.00D+10 DXMaxT= 1.12D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54267 -0.00034 0.00092 0.00002 0.00094 2.54362 R2 2.57834 0.00005 -0.00210 -0.00005 -0.00214 2.57620 R3 2.85654 -0.00099 -0.00014 -0.00028 -0.00042 2.85611 R4 2.89745 -0.00033 0.00158 -0.00212 -0.00054 2.89691 R5 2.06849 0.00054 0.00059 0.00229 0.00288 2.07137 R6 2.73447 -0.00073 -0.00514 -0.00437 -0.00952 2.72495 R7 2.63156 -0.00129 0.00237 0.00511 0.00747 2.63904 R8 2.89908 -0.00013 -0.00078 -0.00038 -0.00117 2.89791 R9 2.06327 0.00019 0.00015 0.00159 0.00174 2.06500 R10 2.68463 0.00050 0.00153 0.00370 0.00524 2.68987 R11 2.84579 -0.00018 -0.00043 -0.00010 -0.00052 2.84527 R12 2.07788 0.00022 0.00072 0.00134 0.00206 2.07994 R13 2.70967 -0.00008 -0.00022 -0.00263 -0.00285 2.70682 R14 2.04955 0.00018 -0.00025 0.00086 0.00060 2.05015 R15 2.70845 -0.00047 -0.00191 -0.00185 -0.00376 2.70469 R16 1.83789 0.00015 0.00012 0.00030 0.00042 1.83831 R17 1.83323 0.00006 -0.00009 -0.00012 -0.00021 1.83303 R18 2.54050 0.00044 -0.00021 -0.00099 -0.00121 2.53929 R19 2.28593 0.00075 0.00061 0.00041 0.00102 2.28695 R20 2.71963 0.00031 -0.00005 -0.00161 -0.00166 2.71797 R21 2.06111 0.00012 0.00165 0.00087 0.00252 2.06363 R22 2.06333 -0.00004 0.00076 0.00160 0.00236 2.06569 R23 2.06045 0.00085 -0.00094 -0.00047 -0.00141 2.05904 R24 2.89419 -0.00136 -0.00208 0.00159 -0.00050 2.89370 R25 2.08349 0.00008 0.00074 -0.00017 0.00057 2.08406 R26 2.69610 0.00063 -0.00025 0.00166 0.00141 2.69751 R27 2.88518 -0.00027 0.00024 0.00119 0.00143 2.88662 R28 2.90979 -0.00037 0.00016 0.00144 0.00161 2.91140 R29 2.06487 0.00039 0.00034 0.00161 0.00194 2.06681 R30 2.65356 0.00017 -0.00114 -0.00126 -0.00239 2.65117 R31 2.70512 -0.00073 0.00193 0.00234 0.00427 2.70939 R32 2.91915 0.00025 -0.00074 0.00024 -0.00049 2.91866 R33 2.06719 0.00014 0.00063 0.00115 0.00178 2.06897 R34 2.67808 -0.00016 0.00030 -0.00047 -0.00017 2.67791 R35 2.92237 -0.00015 0.00090 0.00041 0.00130 2.92367 R36 2.07423 0.00016 0.00072 0.00095 0.00167 2.07589 R37 2.65974 -0.00063 0.00036 -0.00367 -0.00331 2.65643 R38 2.05950 0.00058 -0.00013 0.00041 0.00028 2.05978 R39 2.72025 -0.00123 0.00152 0.00152 0.00303 2.72328 R40 1.83751 -0.00021 0.00015 -0.00007 0.00008 1.83759 R41 1.84653 -0.00011 0.00104 0.00000 0.00105 1.84757 R42 2.52240 0.00064 0.00048 0.00095 0.00143 2.52383 R43 2.29746 0.00052 0.00023 -0.00049 -0.00025 2.29721 R44 2.72391 -0.00030 -0.00022 -0.00051 -0.00073 2.72318 R45 2.06489 0.00007 0.00024 0.00105 0.00129 2.06618 R46 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-0.00043 -0.02808 -0.02853 -2.65878 D210 1.55239 -0.00020 -0.00225 -0.02906 -0.03127 1.52112 D211 -0.53459 0.00003 0.00156 -0.02543 -0.02388 -0.55847 D212 1.19035 -0.00003 0.00379 0.00554 0.00931 1.19967 D213 -0.91602 0.00002 0.00702 0.01226 0.01926 -0.89677 D214 -2.96720 0.00005 0.00271 0.01272 0.01542 -2.95179 D215 0.61115 -0.00013 -0.03345 -0.02704 -0.06051 0.55064 D216 2.75190 -0.00006 -0.03294 -0.02775 -0.06070 2.69120 D217 -1.48153 0.00006 -0.03182 -0.03034 -0.06213 -1.54366 D218 -0.50358 0.00018 -0.00207 0.01528 0.01322 -0.49035 D219 1.53979 -0.00011 -0.00252 0.01397 0.01144 1.55123 D220 -2.72199 -0.00043 -0.00452 0.01106 0.00654 -2.71545 D221 1.58799 0.00026 -0.00136 0.01314 0.01175 1.59973 D222 -2.65183 -0.00003 -0.00181 0.01183 0.00997 -2.64187 D223 -0.63043 -0.00036 -0.00381 0.00891 0.00506 -0.62536 D224 -2.59161 0.00046 0.00162 0.02240 0.02408 -2.56753 D225 -0.54824 0.00017 0.00118 0.02109 0.02230 -0.52594 D226 1.47317 -0.00016 -0.00083 0.01817 0.01740 1.49056 D227 2.07903 0.00039 0.08609 0.15327 0.23947 2.31850 D228 -2.07619 0.00060 0.08472 0.15064 0.23525 -1.84094 D229 0.01476 0.00065 0.08953 0.16030 0.24982 0.26458 D230 -1.05345 0.00062 0.00271 0.00819 0.01088 -1.04257 D231 1.03478 0.00000 0.00256 0.00233 0.00485 1.03963 D232 3.12329 -0.00017 0.00051 0.00329 0.00376 3.12705 D233 -3.08409 0.00071 0.00386 0.00925 0.01313 -3.07096 D234 -0.99586 0.00009 0.00371 0.00340 0.00710 -0.98876 D235 1.09265 -0.00008 0.00166 0.00435 0.00601 1.09866 D236 1.16189 0.00105 0.00399 0.01031 0.01431 1.17620 D237 -3.03307 0.00043 0.00384 0.00445 0.00828 -3.02479 D238 -0.94455 0.00026 0.00179 0.00541 0.00719 -0.93737 D239 1.06333 0.00028 0.00597 0.01539 0.02134 1.08466 D240 -1.13800 -0.00010 0.00427 0.01270 0.01700 -1.12100 D241 3.09028 0.00021 0.00387 0.01327 0.01715 3.10743 D242 -0.00774 -0.00023 -0.00505 -0.01423 -0.01926 -0.02699 D243 3.13394 0.00092 0.00916 0.00954 0.01868 -3.13056 Item Value Threshold Converged? Maximum Force 0.002783 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.559716 0.001800 NO RMS Displacement 0.099844 0.001200 NO Predicted change in Energy=-5.340156D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:34:28 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 -7.259085 -0.041470 0.930966 2 6 0 -5.587589 0.273407 -0.722088 3 6 0 -6.376617 1.502195 -1.188492 4 6 0 -7.873205 1.168826 -1.161435 5 6 0 -8.209317 0.491837 0.140759 6 1 0 -6.069588 1.757107 -2.205774 7 1 0 -8.436698 2.110490 -1.246215 8 1 0 -9.236372 0.446807 0.487346 9 1 0 -5.836816 -0.612981 -1.316797 10 8 0 -5.925467 -0.017594 0.649213 11 8 0 -4.234486 0.602587 -0.827046 12 8 0 -6.070474 2.631441 -0.377812 13 1 0 -6.521658 2.521519 0.476982 14 8 0 -8.123856 0.342753 -2.304463 15 1 0 -8.953380 -0.136085 -2.151181 16 6 0 -7.631202 -0.672788 2.252807 17 8 0 -6.903839 -1.696166 2.731624 18 8 0 -8.578536 -0.261246 2.883501 19 6 0 -6.089022 -2.550543 1.910175 20 1 0 -5.042111 -2.248915 1.984464 21 1 0 -6.213297 -3.553887 2.325816 22 1 0 -6.393265 -2.544506 0.863931 23 6 0 -2.287905 -0.863460 -0.636741 24 6 0 -0.799664 0.900306 -1.232055 25 6 0 -1.634439 1.958902 -0.486319 26 6 0 -2.508268 1.327811 0.619842 27 6 0 -3.254115 0.085192 0.078320 28 1 0 -1.590557 -1.273788 0.112651 29 1 0 -2.297581 2.427081 -1.220996 30 1 0 -1.857449 1.013313 1.447044 31 1 0 -3.739271 -0.432591 0.905727 32 1 0 -0.353460 1.319982 -2.138130 33 8 0 -1.548214 -0.204612 -1.664562 34 8 0 0.250739 0.522985 -0.332102 35 8 0 -0.795838 2.989820 0.005708 36 1 0 -0.098665 2.554315 0.525194 37 8 0 -3.414635 2.252362 1.167343 38 1 0 -4.090731 2.429192 0.483595 39 6 0 -2.994280 -2.067761 -1.256453 40 8 0 -2.238123 -2.670901 -2.177403 41 8 0 -4.083882 -2.470262 -0.897954 42 6 0 -2.808573 -3.847407 -2.783231 43 1 0 -3.009758 -4.608229 -2.024189 44 1 0 -3.739897 -3.594217 -3.296876 45 1 0 -2.059295 -4.197727 -3.493428 46 6 0 2.647829 0.556312 -0.743100 47 6 0 3.629412 -0.836847 0.899337 48 6 0 2.888008 -1.980603 0.154969 49 6 0 1.428763 -1.586780 -0.088751 50 6 0 1.337024 -0.245412 -0.885562 51 1 0 3.388806 0.133581 -1.431292 52 1 0 2.900034 -2.858453 0.815892 53 1 0 0.941533 -2.375926 -0.676699 54 1 0 1.142194 -0.443207 -1.941891 55 1 0 3.513777 -0.941036 1.980168 56 8 0 3.112176 0.457710 0.601141 57 8 0 4.988804 -0.895828 0.529861 58 8 0 3.471935 -2.282153 -1.096449 59 1 0 4.365468 -2.623829 -0.911134 60 8 0 0.814973 -1.479291 1.191067 61 1 0 0.313164 -0.644380 1.172817 62 6 0 2.412451 1.999883 -1.165345 63 8 0 2.561586 2.888386 -0.171235 64 8 0 2.119757 2.280380 -2.308470 65 6 0 2.281577 4.264666 -0.524081 66 1 0 2.876745 4.564059 -1.390249 67 1 0 1.217399 4.371147 -0.748823 68 1 0 2.554186 4.843729 0.358697 69 6 0 7.266030 -1.436500 1.092082 70 6 0 7.525112 0.477018 -0.353786 71 6 0 6.784463 1.452921 0.592729 72 6 0 6.257381 0.738698 1.852528 73 6 0 5.967204 -0.744678 1.561987 74 1 0 7.798325 -1.808330 1.976448 75 1 0 5.943055 1.889241 0.042277 76 1 0 7.062392 0.782425 2.595410 77 1 0 5.608502 -1.231521 2.476632 78 1 0 6.816153 -0.019779 -1.026617 79 8 0 8.182046 -0.545926 0.450151 80 8 0 8.478486 1.110762 -1.107460 81 1 0 8.802675 1.842215 -0.541221 82 8 0 7.718686 2.475468 0.972225 83 1 0 7.296188 3.339080 0.874767 84 8 0 5.159474 1.412174 2.430945 85 1 0 4.427849 1.421437 1.782202 86 6 0 6.999157 -2.656286 0.180306 87 8 0 7.858261 -2.752450 -0.842693 88 8 0 6.129266 -3.473984 0.384386 89 1 0 8.462471 -1.978004 -0.778698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1284182 0.0228848 0.0216312 Leave Link 202 at Sat Mar 29 18:34:28 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 7763.3327670806 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 Sat Mar 29 18:34:28 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= 706 706 706 708 709 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:34:30 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 Sat Mar 29 18:34:30 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= 0.009979 -0.007232 0.002078 Rot= 0.999999 0.001211 -0.000030 -0.000353 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= -2856.86949050694 Leave Link 401 at Sat Mar 29 18:34:36 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= -2856.91493904624 DIIS: error= 2.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.91493904624 IErMin= 1 ErrMin= 2.83D-03 ErrMax= 2.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-02 BMatP= 3.01D-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= 1.398 Goal= None Shift= 0.000 GapD= 1.398 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.61D-04 MaxDP=3.68D-02 OVMax= 3.26D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.61D-04 CP: 9.99D-01 E= -2856.96966594988 Delta-E= -0.054726903640 Rises=F Damp=F DIIS: error= 6.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.96966594988 IErMin= 2 ErrMin= 6.14D-04 ErrMax= 6.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-04 BMatP= 3.01D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.14D-03 Coeff-Com: -0.411D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.408D-01 0.104D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.16D-05 MaxDP=7.08D-03 DE=-5.47D-02 OVMax= 1.26D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.91D-05 CP: 9.99D-01 1.06D+00 E= -2856.96923879096 Delta-E= 0.000427158917 Rises=F Damp=F DIIS: error= 9.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.96966594988 IErMin= 2 ErrMin= 6.14D-04 ErrMax= 9.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-03 BMatP= 8.46D-04 IDIUse=3 WtCom= 2.46D-01 WtEn= 7.54D-01 Coeff-Com: -0.494D-01 0.653D+00 0.397D+00 Coeff-En: 0.000D+00 0.599D+00 0.401D+00 Coeff: -0.121D-01 0.612D+00 0.400D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.52D-05 MaxDP=4.30D-03 DE= 4.27D-04 OVMax= 9.29D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.19D-05 CP: 9.99D-01 1.08D+00 4.40D-01 E= -2856.97064825395 Delta-E= -0.001409462988 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97064825395 IErMin= 4 ErrMin= 2.43D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-05 BMatP= 8.46D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: -0.217D-01 0.240D+00 0.226D+00 0.555D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.217D-01 0.240D+00 0.226D+00 0.557D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=1.64D-03 DE=-1.41D-03 OVMax= 2.87D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 9.55D-06 CP: 9.99D-01 1.09D+00 4.95D-01 6.96D-01 E= -2856.97070320364 Delta-E= -0.000054949696 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97070320364 IErMin= 5 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-05 BMatP= 8.58D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.600D-02 0.499D-01 0.848D-01 0.385D+00 0.486D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.186D+00 0.814D+00 Coeff: -0.599D-02 0.498D-01 0.847D-01 0.385D+00 0.487D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=6.21D-04 DE=-5.49D-05 OVMax= 7.75D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97061097125 Delta-E= 0.000092232389 Rises=F Damp=F DIIS: error= 7.79D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97061097125 IErMin= 1 ErrMin= 7.79D-05 ErrMax= 7.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-06 BMatP= 7.77D-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=5.09D-06 MaxDP=6.21D-04 DE= 9.22D-05 OVMax= 3.42D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 1.00D+00 E= -2856.97061593364 Delta-E= -0.000004962387 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97061593364 IErMin= 2 ErrMin= 3.76D-05 ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 7.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D+00 0.690D+00 Coeff: 0.310D+00 0.690D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=4.04D-04 DE=-4.96D-06 OVMax= 5.49D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.49D-06 CP: 1.00D+00 9.95D-01 E= -2856.97061521610 Delta-E= 0.000000717544 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97061593364 IErMin= 2 ErrMin= 3.76D-05 ErrMax= 5.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-06 BMatP= 2.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.928D-02 0.535D+00 0.455D+00 Coeff: 0.928D-02 0.535D+00 0.455D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=2.57D-04 DE= 7.18D-07 OVMax= 3.48D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.15D-07 CP: 1.00D+00 1.01D+00 4.66D-01 E= -2856.97061795972 Delta-E= -0.000002743618 Rises=F Damp=F DIIS: error= 8.41D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97061795972 IErMin= 4 ErrMin= 8.41D-06 ErrMax= 8.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 2.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-02 0.312D+00 0.284D+00 0.408D+00 Coeff: -0.451D-02 0.312D+00 0.284D+00 0.408D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=2.87D-05 DE=-2.74D-06 OVMax= 4.29D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 1.00D+00 1.01D+00 4.77D-01 4.77D-01 E= -2856.97061804678 Delta-E= -0.000000087066 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97061804678 IErMin= 5 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-09 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-02 0.138D+00 0.127D+00 0.217D+00 0.521D+00 Coeff: -0.275D-02 0.138D+00 0.127D+00 0.217D+00 0.521D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=7.90D-08 MaxDP=6.26D-06 DE=-8.71D-08 OVMax= 1.42D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.64D-08 CP: 1.00D+00 1.01D+00 4.77D-01 4.85D-01 6.82D-01 E= -2856.97061804857 Delta-E= -0.000000001792 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97061804857 IErMin= 6 ErrMin= 3.30D-07 ErrMax= 3.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 2.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.436D-01 0.405D-01 0.761D-01 0.273D+00 0.568D+00 Coeff: -0.104D-02 0.436D-01 0.405D-01 0.761D-01 0.273D+00 0.568D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=2.57D-06 DE=-1.79D-09 OVMax= 5.83D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.01D+00 4.77D-01 4.89D-01 7.21D-01 CP: 7.90D-01 E= -2856.97061804851 Delta-E= 0.000000000062 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97061804857 IErMin= 7 ErrMin= 1.71D-07 ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-11 BMatP= 2.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-03 0.462D-02 0.437D-02 0.118D-01 0.810D-01 0.333D+00 Coeff-Com: 0.566D+00 Coeff: -0.191D-03 0.462D-02 0.437D-02 0.118D-01 0.810D-01 0.333D+00 Coeff: 0.566D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.09D-06 DE= 6.18D-11 OVMax= 2.86D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.28D-09 CP: 1.00D+00 1.01D+00 4.77D-01 4.91D-01 7.30D-01 CP: 8.44D-01 6.73D-01 E= -2856.97061804861 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 9.27D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97061804861 IErMin= 8 ErrMin= 9.27D-08 ErrMax= 9.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 4.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.452D-04-0.421D-02-0.385D-02-0.493D-02 0.767D-02 0.125D+00 Coeff-Com: 0.385D+00 0.496D+00 Coeff: 0.452D-04-0.421D-02-0.385D-02-0.493D-02 0.767D-02 0.125D+00 Coeff: 0.385D+00 0.496D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.90D-09 MaxDP=3.92D-07 DE=-1.00D-10 OVMax= 6.24D-07 SCF Done: E(RB3LYP) = -2856.97061805 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0087 KE= 2.832454629493D+03 PE=-2.221884350084D+04 EE= 8.766085486222D+03 Leave Link 502 at Sat Mar 29 18:37:56 2014, MaxMem= 1048576000 cpu: 1591.0 (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 Sat Mar 29 18:37:57 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 Sat Mar 29 18:37:57 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 Sat Mar 29 18:38:51 2014, MaxMem= 1048576000 cpu: 435.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.55507737D-01-7.70504109D-02-8.90764626D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000500506 -0.000402742 -0.000276598 2 6 0.001638526 0.001926421 -0.000532923 3 6 -0.000294482 0.000356924 0.000138027 4 6 -0.000280063 0.000718338 -0.000173727 5 6 0.000158615 -0.000325438 0.000473674 6 1 -0.000387206 -0.000486225 0.000297517 7 1 0.000215577 -0.000112313 0.000140173 8 1 0.000013914 0.000018022 -0.000208420 9 1 0.000149487 -0.000080341 0.000428463 10 8 0.001003531 -0.001023800 0.000424334 11 8 -0.000465175 -0.001185520 -0.001449712 12 8 -0.000649323 0.000520986 -0.000455084 13 1 0.000734607 -0.000356846 0.000269810 14 8 0.000158243 -0.000375102 0.000016634 15 1 -0.000165310 -0.000047807 -0.000186720 16 6 -0.001680139 -0.000227162 -0.000226886 17 8 -0.000214096 -0.000767386 0.000080628 18 8 0.000326037 0.001332100 -0.000165776 19 6 0.002255903 0.000277918 0.001556974 20 1 -0.000340619 -0.000299199 -0.000873994 21 1 0.000072457 0.000480534 -0.000487522 22 1 -0.000599269 0.000213769 -0.000760608 23 6 -0.000252428 -0.000042008 -0.000538034 24 6 0.002438475 0.001002913 -0.000323174 25 6 0.000609347 -0.000432502 -0.000016767 26 6 -0.000204056 0.000167181 0.000040510 27 6 -0.000115627 -0.000395563 0.001090270 28 1 -0.000364895 0.000375181 0.000434905 29 1 0.000144375 -0.000292849 0.000306194 30 1 0.000129816 -0.000221362 -0.000530600 31 1 -0.000008271 -0.000207443 0.000177805 32 1 -0.000366402 -0.000040223 0.000370568 33 8 -0.000415840 0.000328828 -0.000088802 34 8 -0.000455715 -0.000229922 -0.000409527 35 8 -0.000009926 -0.000004274 -0.000712755 36 1 -0.000118470 0.000159538 -0.000020386 37 8 0.000444948 -0.000263274 0.000488664 38 1 -0.000889007 0.000080906 0.000212578 39 6 -0.000490376 -0.001354515 0.000947566 40 8 0.000560484 0.000185648 -0.000645621 41 8 -0.000127237 0.000672251 0.000450847 42 6 -0.000142588 0.000049904 -0.000038585 43 1 0.000032898 0.000268956 -0.000226339 44 1 0.000295009 -0.000232682 0.000181846 45 1 -0.000311415 0.000172464 0.000279872 46 6 -0.002457811 0.000723879 -0.000636427 47 6 0.000129886 0.000728880 -0.000593258 48 6 0.000013877 -0.000634924 0.000532439 49 6 0.000796634 -0.000001135 0.000575189 50 6 -0.000883917 0.000603085 -0.000111822 51 1 -0.000597003 -0.000018321 -0.000089889 52 1 0.000172985 0.000299581 -0.000393923 53 1 0.000193933 0.000063784 0.000890212 54 1 0.000355711 0.000016227 0.000432520 55 1 0.000235574 -0.000149699 -0.000069547 56 8 0.000113565 -0.000139567 0.001323966 57 8 0.000197877 -0.000191220 0.000765838 58 8 0.000470761 -0.000469220 -0.000079324 59 1 -0.000587347 -0.000056857 0.000087773 60 8 -0.001286818 0.000168496 -0.001778614 61 1 0.001067969 -0.000348630 0.000436492 62 6 0.002741294 0.001886272 0.000892891 63 8 -0.000344413 -0.001324981 -0.000901143 64 8 -0.001125841 -0.000262635 0.000756871 65 6 -0.000313153 -0.000209306 -0.000494865 66 1 -0.000077048 -0.000142218 0.000408501 67 1 0.000506550 -0.000098903 0.000290583 68 1 -0.000254999 0.000025004 -0.000407979 69 6 0.000175539 -0.000225113 0.000138063 70 6 -0.000687478 -0.000369261 0.000792632 71 6 0.001596496 0.000476443 0.000305909 72 6 -0.000372331 -0.000518446 -0.000010732 73 6 0.000251695 -0.000346939 0.000049560 74 1 -0.000406542 0.000049576 -0.000403478 75 1 0.000117102 0.000179405 -0.000205671 76 1 -0.000309289 -0.000267400 -0.000507785 77 1 -0.000088617 0.000088749 -0.000467012 78 1 0.000320380 0.000351594 0.000304596 79 8 -0.000026431 0.001035624 -0.000146444 80 8 0.000405817 0.001474266 0.000337247 81 1 0.000298670 -0.000869943 -0.000462762 82 8 0.000328001 -0.001686957 -0.002337073 83 1 -0.001171472 0.000459268 0.000956379 84 8 -0.001271462 0.000393746 -0.000227371 85 1 0.000019701 -0.000214105 0.000040801 86 6 0.001171519 -0.001826188 0.000841873 87 8 -0.000462444 0.000383725 -0.000229931 88 8 -0.000034403 0.001226455 -0.000477798 89 1 -0.000456528 -0.000164378 0.000413216 ------------------------------------------------------------------- Cartesian Forces: Max 0.002741294 RMS 0.000676278 Leave Link 716 at Sat Mar 29 18:38:51 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 0.003579009 RMS 0.000574629 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 = .57463D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -2.84D-04 DEPred=-5.34D-04 R= 5.32D-01 TightC=F SS= 1.41D+00 RLast= 6.81D-01 DXNew= 1.8884D+00 2.0418D+00 Trust test= 5.32D-01 RLast= 6.81D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 0 1 0 -1 0 0 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00101 0.00316 0.00359 0.00461 0.00503 Eigenvalues --- 0.00520 0.00542 0.00603 0.00608 0.00645 Eigenvalues --- 0.00748 0.00883 0.01025 0.01096 0.01145 Eigenvalues --- 0.01271 0.01276 0.01315 0.01326 0.01381 Eigenvalues --- 0.01396 0.01424 0.01450 0.01487 0.01492 Eigenvalues --- 0.01522 0.01537 0.01563 0.01600 0.01604 Eigenvalues --- 0.01665 0.01749 0.01817 0.01850 0.01981 Eigenvalues --- 0.02150 0.02221 0.02238 0.02324 0.02535 Eigenvalues --- 0.02796 0.03039 0.03074 0.03216 0.03362 Eigenvalues --- 0.03640 0.03716 0.04063 0.04290 0.04340 Eigenvalues --- 0.04352 0.04455 0.04505 0.04531 0.04614 Eigenvalues --- 0.04738 0.04799 0.04906 0.04939 0.04986 Eigenvalues --- 0.05027 0.05074 0.05168 0.05239 0.05273 Eigenvalues --- 0.05317 0.05434 0.05508 0.05583 0.05723 Eigenvalues --- 0.05893 0.05937 0.06002 0.06121 0.06318 Eigenvalues --- 0.06335 0.06382 0.06655 0.06681 0.06806 Eigenvalues --- 0.06856 0.06901 0.07068 0.07103 0.07122 Eigenvalues --- 0.07230 0.07268 0.07398 0.07494 0.07566 Eigenvalues --- 0.07758 0.08237 0.08569 0.08628 0.09398 Eigenvalues --- 0.09483 0.09522 0.09650 0.10040 0.10236 Eigenvalues --- 0.10326 0.10696 0.10700 0.10766 0.10776 Eigenvalues --- 0.11205 0.11422 0.11688 0.11826 0.12685 Eigenvalues --- 0.13350 0.14448 0.15287 0.15388 0.15753 Eigenvalues --- 0.15826 0.15931 0.15956 0.15972 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16008 0.16031 0.16035 Eigenvalues --- 0.16059 0.16188 0.16221 0.16317 0.16700 Eigenvalues --- 0.16854 0.16892 0.16942 0.17430 0.17817 Eigenvalues --- 0.18505 0.19175 0.19308 0.19375 0.19531 Eigenvalues --- 0.19852 0.20169 0.20242 0.20461 0.20578 Eigenvalues --- 0.21241 0.21700 0.23305 0.23678 0.24094 Eigenvalues --- 0.24744 0.24818 0.24988 0.24993 0.25006 Eigenvalues --- 0.25016 0.25194 0.25250 0.25293 0.25556 Eigenvalues --- 0.25848 0.26228 0.26268 0.26699 0.27118 Eigenvalues --- 0.27319 0.27445 0.27573 0.27612 0.27834 Eigenvalues --- 0.28012 0.28101 0.28182 0.28400 0.29678 Eigenvalues --- 0.30074 0.30354 0.30528 0.30579 0.30647 Eigenvalues --- 0.30681 0.30723 0.30749 0.30808 0.30868 Eigenvalues --- 0.30875 0.30926 0.30972 0.31040 0.31089 Eigenvalues --- 0.31139 0.31150 0.31186 0.31276 0.31549 Eigenvalues --- 0.31619 0.31715 0.31774 0.31851 0.31887 Eigenvalues --- 0.31940 0.31947 0.31955 0.32000 0.32273 Eigenvalues --- 0.32676 0.33692 0.33815 0.35246 0.36206 Eigenvalues --- 0.37080 0.38210 0.38519 0.39917 0.40320 Eigenvalues --- 0.40750 0.40775 0.40862 0.41268 0.41524 Eigenvalues --- 0.41845 0.42078 0.42129 0.42350 0.42617 Eigenvalues --- 0.43061 0.43379 0.43533 0.43853 0.44313 Eigenvalues --- 0.44636 0.44697 0.44959 0.45384 0.46170 Eigenvalues --- 0.46963 0.50476 0.52325 0.52740 0.53182 Eigenvalues --- 0.53250 0.53283 0.53363 0.53574 0.53763 Eigenvalues --- 0.53916 0.53985 0.54027 0.54245 0.54382 Eigenvalues --- 0.54512 0.57356 0.88486 0.90006 0.90529 Eigenvalues --- 0.91484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.38459223D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.32D-04 SmlDif= 1.00D-05 RMS Error= 0.1499145983D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.58788 0.08051 0.30386 -0.06458 0.09234 Iteration 1 RMS(Cart)= 0.07496048 RMS(Int)= 0.00052325 Iteration 2 RMS(Cart)= 0.00156847 RMS(Int)= 0.00002131 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00002130 ITry= 1 IFail=0 DXMaxC= 3.21D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54362 -0.00041 -0.00066 -0.00013 -0.00079 2.54283 R2 2.57620 0.00035 0.00149 -0.00102 0.00046 2.57666 R3 2.85611 -0.00115 -0.00022 -0.00180 -0.00201 2.85410 R4 2.89691 0.00045 -0.00008 0.00011 0.00003 2.89693 R5 2.07137 -0.00020 -0.00120 0.00152 0.00031 2.07168 R6 2.72495 -0.00033 0.00561 -0.00880 -0.00319 2.72176 R7 2.63904 -0.00192 -0.00501 0.00394 -0.00107 2.63797 R8 2.89791 0.00002 0.00073 -0.00051 0.00021 2.89812 R9 2.06500 -0.00050 -0.00063 0.00022 -0.00042 2.06459 R10 2.68987 0.00004 -0.00312 0.00469 0.00157 2.69144 R11 2.84527 -0.00005 0.00013 -0.00032 -0.00019 2.84509 R12 2.07994 -0.00022 -0.00091 0.00110 0.00019 2.08013 R13 2.70682 0.00038 0.00178 -0.00209 -0.00032 2.70651 R14 2.05015 -0.00008 -0.00015 0.00035 0.00020 2.05035 R15 2.70469 0.00051 0.00222 -0.00200 0.00022 2.70491 R16 1.83831 -0.00006 -0.00021 0.00029 0.00008 1.83839 R17 1.83303 0.00013 0.00013 0.00001 0.00014 1.83317 R18 2.53929 0.00054 0.00096 0.00014 0.00109 2.54039 R19 2.28695 0.00011 -0.00028 0.00052 0.00024 2.28718 R20 2.71797 0.00072 0.00113 -0.00035 0.00078 2.71875 R21 2.06363 -0.00047 -0.00137 0.00070 -0.00067 2.06296 R22 2.06569 -0.00063 -0.00124 0.00049 -0.00076 2.06493 R23 2.05904 0.00090 0.00150 0.00038 0.00188 2.06092 R24 2.89370 -0.00126 -0.00018 -0.00410 -0.00431 2.88939 R25 2.08406 -0.00008 -0.00013 0.00007 -0.00006 2.08400 R26 2.69751 0.00045 -0.00047 0.00197 0.00151 2.69902 R27 2.88662 -0.00011 -0.00114 0.00126 0.00013 2.88674 R28 2.91140 -0.00069 -0.00137 0.00202 0.00068 2.91208 R29 2.06681 -0.00047 -0.00063 0.00009 -0.00054 2.06627 R30 2.65117 0.00042 0.00175 -0.00021 0.00158 2.65274 R31 2.70939 -0.00134 -0.00284 0.00140 -0.00144 2.70795 R32 2.91866 0.00024 0.00040 -0.00040 -0.00001 2.91865 R33 2.06897 -0.00042 -0.00074 0.00037 -0.00037 2.06860 R34 2.67791 -0.00022 -0.00006 -0.00053 -0.00059 2.67731 R35 2.92367 -0.00030 -0.00079 -0.00180 -0.00263 2.92104 R36 2.07589 -0.00026 -0.00069 0.00054 -0.00015 2.07574 R37 2.65643 0.00044 0.00180 -0.00240 -0.00060 2.65583 R38 2.05978 0.00024 0.00043 0.00046 0.00090 2.06068 R39 2.72328 -0.00142 -0.00254 0.00021 -0.00233 2.72095 R40 1.83759 -0.00017 -0.00015 -0.00015 -0.00030 1.83729 R41 1.84757 0.00048 -0.00075 0.00114 0.00038 1.84796 R42 2.52383 0.00036 -0.00054 0.00146 0.00093 2.52475 R43 2.29721 0.00002 0.00040 -0.00041 -0.00002 2.29719 R44 2.72318 -0.00025 0.00027 -0.00101 -0.00074 2.72244 R45 2.06618 -0.00035 -0.00059 0.00024 -0.00034 2.06584 R46 2.06603 -0.00039 -0.00061 0.00021 -0.00040 2.06564 R47 2.06017 -0.00045 -0.00068 0.00023 -0.00045 2.05972 R48 2.91610 -0.00136 -0.00195 -0.00220 -0.00416 2.91194 R49 2.07126 -0.00034 -0.00034 0.00046 0.00012 2.07139 R50 2.69399 0.00033 0.00170 -0.00060 0.00109 2.69508 R51 2.87685 -0.00045 -0.00100 0.00122 0.00021 2.87706 R52 2.93482 0.00007 0.00004 -0.00016 -0.00011 2.93472 R53 2.06354 -0.00008 -0.00018 0.00059 0.00041 2.06395 R54 2.69399 0.00004 0.00122 -0.00214 -0.00091 2.69308 R55 2.66441 -0.00023 -0.00169 0.00239 0.00071 2.66511 R56 2.89313 0.00010 0.00156 -0.00075 0.00081 2.89394 R57 2.07662 -0.00048 -0.00076 0.00020 -0.00055 2.07607 R58 2.67111 0.00006 -0.00013 0.00087 0.00074 2.67184 R59 2.95342 0.00072 0.00111 0.00057 0.00168 2.95510 R60 2.07511 -0.00061 -0.00203 0.00162 -0.00042 2.07470 R61 2.68994 -0.00113 0.00097 -0.00325 -0.00228 2.68766 R62 2.06397 -0.00048 -0.00077 0.00040 -0.00037 2.06360 R63 2.70264 -0.00139 0.00011 -0.00153 -0.00142 2.70122 R64 1.84138 -0.00050 -0.00015 -0.00047 -0.00062 1.84076 R65 1.84112 -0.00086 -0.00154 0.00123 -0.00031 1.84081 R66 2.53529 -0.00202 -0.00189 0.00055 -0.00134 2.53395 R67 2.29201 -0.00050 0.00000 -0.00088 -0.00088 2.29114 R68 2.73655 -0.00033 0.00075 -0.00228 -0.00153 2.73502 R69 2.06500 -0.00041 -0.00071 0.00042 -0.00028 2.06472 R70 2.06519 -0.00056 -0.00082 0.00032 -0.00050 2.06469 R71 2.06052 -0.00038 -0.00067 0.00036 -0.00030 2.06021 R72 2.91923 0.00006 -0.00073 0.00057 -0.00018 2.91905 R73 2.07328 -0.00054 -0.00091 0.00051 -0.00040 2.07287 R74 2.70190 0.00096 0.00024 0.00130 0.00152 2.70342 R75 2.92171 -0.00006 0.00046 -0.00059 -0.00013 2.92158 R76 2.92562 -0.00109 0.00157 -0.00462 -0.00303 2.92259 R77 2.07193 -0.00055 -0.00085 0.00021 -0.00064 2.07129 R78 2.75427 -0.00008 -0.00163 0.00100 -0.00064 2.75363 R79 2.59008 0.00084 0.00187 -0.00022 0.00165 2.59173 R80 2.91228 0.00043 -0.00020 0.00205 0.00187 2.91415 R81 2.07125 0.00008 -0.00026 0.00073 0.00047 2.07172 R82 2.71384 -0.00179 -0.00175 -0.00104 -0.00279 2.71105 R83 2.90860 -0.00089 0.00035 -0.00170 -0.00136 2.90724 R84 2.07167 -0.00058 -0.00056 -0.00029 -0.00085 2.07081 R85 2.66815 0.00098 -0.00073 0.00253 0.00181 2.66996 R86 2.07204 -0.00040 -0.00066 0.00025 -0.00041 2.07163 R87 1.85227 -0.00082 -0.00089 -0.00020 -0.00109 1.85117 R88 1.82613 0.00083 0.00105 -0.00036 0.00068 1.82681 R89 1.84791 -0.00004 -0.00029 0.00030 0.00002 1.84792 R90 2.53099 -0.00074 -0.00030 -0.00040 -0.00071 2.53028 R91 2.28882 -0.00088 -0.00067 0.00032 -0.00036 2.28846 R92 1.86014 -0.00038 -0.00037 0.00006 -0.00030 1.85983 A1 2.16800 0.00069 0.00085 -0.00030 0.00054 2.16854 A2 2.10033 0.00081 0.00090 0.00227 0.00317 2.10350 A3 2.01410 -0.00149 -0.00184 -0.00202 -0.00385 2.01025 A4 1.94561 0.00000 0.00110 -0.00062 0.00053 1.94614 A5 1.90762 0.00017 -0.00051 0.00146 0.00093 1.90856 A6 1.86178 0.00139 0.00321 0.00308 0.00632 1.86810 A7 1.87496 -0.00034 -0.00464 0.00265 -0.00201 1.87295 A8 1.94996 -0.00039 0.00568 -0.00893 -0.00322 1.94674 A9 1.92418 -0.00083 -0.00506 0.00252 -0.00256 1.92161 A10 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-3.08061 0.00021 0.00070 0.00322 0.00392 -3.07669 D84 1.13988 -0.00004 -0.00048 0.00218 0.00170 1.14158 D85 -2.91921 0.00038 -0.00714 0.01715 0.01000 -2.90921 D86 -0.83569 0.00042 -0.00607 0.01617 0.01010 -0.82560 D87 1.19092 0.00060 -0.00585 0.01860 0.01277 1.20369 D88 -0.82391 0.00025 -0.00218 -0.01688 -0.01903 -0.84294 D89 1.25516 0.00002 -0.00331 -0.02098 -0.02428 1.23087 D90 -2.98747 0.00008 -0.00129 -0.01969 -0.02095 -3.00842 D91 1.23531 0.00015 -0.00307 -0.01876 -0.02183 1.21349 D92 -2.96881 -0.00007 -0.00420 -0.02287 -0.02708 -2.99589 D93 -0.92825 -0.00002 -0.00217 -0.02158 -0.02375 -0.95200 D94 -3.00338 0.00010 -0.00373 -0.01746 -0.02117 -3.02455 D95 -0.92431 -0.00012 -0.00486 -0.02157 -0.02643 -0.95074 D96 1.11624 -0.00006 -0.00283 -0.02028 -0.02309 1.09315 D97 -0.93183 -0.00022 0.00290 -0.01931 -0.01640 -0.94823 D98 1.26234 0.00005 0.00405 -0.02070 -0.01667 1.24567 D99 -2.95636 0.00006 0.00249 -0.01782 -0.01533 -2.97169 D100 -1.22702 0.00062 0.00213 0.04336 0.04550 -1.18152 D101 0.87140 -0.00004 0.00564 0.02620 0.03180 0.90320 D102 2.98965 -0.00017 0.00598 0.02694 0.03288 3.02253 D103 2.97591 0.00085 0.00268 0.04852 0.05124 3.02715 D104 -1.20886 0.00020 0.00620 0.03135 0.03754 -1.17131 D105 0.90940 0.00006 0.00654 0.03209 0.03862 0.94802 D106 0.94961 0.00116 0.00133 0.04862 0.04998 0.99959 D107 3.04804 0.00050 0.00485 0.03146 0.03628 3.08432 D108 -1.11690 0.00036 0.00518 0.03220 0.03736 -1.07954 D109 1.23371 0.00032 0.02477 -0.03899 -0.01425 1.21946 D110 -0.92776 0.00017 0.02512 -0.03503 -0.00988 -0.93764 D111 -2.98133 0.00041 0.02558 -0.03694 -0.01136 -2.99268 D112 2.05920 -0.00015 0.02274 -0.05178 -0.02905 2.03015 D113 -2.13008 0.00005 0.02197 -0.05009 -0.02809 -2.15817 D114 -0.03380 0.00041 0.02656 -0.05327 -0.02672 -0.06052 D115 3.10600 0.00007 -0.00568 0.00486 -0.00080 3.10520 D116 0.03193 -0.00015 -0.00281 0.00494 0.00210 0.03403 D117 -1.04952 -0.00002 -0.00098 -0.00072 -0.00169 -1.05122 D118 1.06012 -0.00004 -0.00115 -0.00042 -0.00157 1.05855 D119 -3.13807 0.00000 -0.00091 -0.00062 -0.00154 -3.13960 D120 -2.82860 0.00075 0.00612 0.00718 0.01330 -2.81530 D121 1.38891 0.00003 0.00233 0.00735 0.00967 1.39858 D122 -0.73649 0.00003 0.00348 0.00808 0.01156 -0.72493 D123 1.35950 0.00091 0.00726 0.00791 0.01516 1.37465 D124 -0.70618 0.00019 0.00346 0.00808 0.01153 -0.69465 D125 -2.83158 0.00019 0.00462 0.00881 0.01342 -2.81816 D126 -0.79107 0.00096 0.00735 0.00547 0.01281 -0.77826 D127 -2.85675 0.00024 0.00355 0.00564 0.00919 -2.84756 D128 1.30104 0.00024 0.00471 0.00637 0.01108 1.31211 D129 1.25904 -0.00001 0.00719 -0.00738 -0.00020 1.25884 D130 -0.81685 0.00057 0.00874 -0.00433 0.00441 -0.81245 D131 -2.90044 0.00049 0.00856 -0.00427 0.00428 -2.89616 D132 2.01601 -0.00018 0.01254 0.01766 0.03020 2.04620 D133 -1.12728 0.00081 0.01254 0.02442 0.03696 -1.09033 D134 -2.21659 -0.00036 0.01308 0.01355 0.02663 -2.18996 D135 0.92331 0.00063 0.01308 0.02031 0.03339 0.95670 D136 -0.10290 -0.00023 0.01302 0.01348 0.02650 -0.07640 D137 3.03699 0.00075 0.01302 0.02024 0.03326 3.07026 D138 1.52561 0.00017 0.01067 -0.00237 0.00831 1.53392 D139 -0.52242 0.00004 0.01135 -0.00375 0.00761 -0.51481 D140 -2.65617 0.00009 0.01154 -0.00351 0.00804 -2.64813 D141 -0.52290 0.00035 0.01311 -0.00229 0.01084 -0.51206 D142 -2.57093 0.00021 0.01380 -0.00367 0.01014 -2.56079 D143 1.57850 0.00027 0.01399 -0.00343 0.01058 1.58907 D144 -2.63794 0.00020 0.01041 -0.00445 0.00597 -2.63197 D145 1.59722 0.00006 0.01110 -0.00583 0.00527 1.60249 D146 -0.53653 0.00011 0.01129 -0.00559 0.00570 -0.53083 D147 -0.59116 -0.00013 -0.01376 0.00405 -0.00972 -0.60087 D148 -2.69916 -0.00006 -0.01159 0.00454 -0.00705 -2.70621 D149 1.50648 0.00083 -0.01150 0.00724 -0.00425 1.50223 D150 -2.37768 -0.00054 -0.00526 0.00316 -0.00208 -2.37976 D151 -0.26065 -0.00035 -0.00541 0.00156 -0.00385 -0.26449 D152 1.74915 -0.00129 -0.00532 -0.00045 -0.00579 1.74335 D153 0.98922 -0.00014 -0.00311 0.00338 0.00028 0.98949 D154 3.07274 0.00021 0.00076 -0.00138 -0.00060 3.07215 D155 -1.13630 -0.00001 -0.00828 0.00691 -0.00134 -1.13764 D156 3.02622 -0.00016 -0.00288 0.00334 0.00046 3.02668 D157 -1.17344 0.00019 0.00099 -0.00142 -0.00041 -1.17385 D158 0.90071 -0.00003 -0.00805 0.00687 -0.00116 0.89955 D159 -1.16080 -0.00037 -0.00438 0.00422 -0.00016 -1.16096 D160 0.92273 -0.00003 -0.00051 -0.00053 -0.00103 0.92169 D161 2.99687 -0.00024 -0.00955 0.00776 -0.00177 2.99510 D162 1.12657 0.00046 -0.00475 0.01379 0.00903 1.13560 D163 -3.03454 -0.00014 -0.00347 0.01131 0.00785 -3.02670 D164 -0.96930 0.00016 -0.00522 0.01384 0.00862 -0.96068 D165 -2.45045 0.00012 -0.00081 -0.00979 -0.01062 -2.46107 D166 -0.37080 -0.00035 -0.00357 -0.00721 -0.01078 -0.38158 D167 1.74627 -0.00022 -0.00568 -0.00698 -0.01266 1.73360 D168 1.74572 0.00008 -0.00086 -0.00912 -0.00998 1.73574 D169 -2.45781 -0.00039 -0.00362 -0.00654 -0.01013 -2.46795 D170 -0.34075 -0.00026 -0.00573 -0.00631 -0.01202 -0.35277 D171 -0.37587 0.00052 0.00804 -0.01505 -0.00702 -0.38289 D172 1.70378 0.00005 0.00528 -0.01247 -0.00717 1.69661 D173 -2.46234 0.00018 0.00317 -0.01224 -0.00906 -2.47140 D174 2.33291 -0.00031 -0.08381 0.07228 -0.01155 2.32135 D175 0.21445 -0.00066 -0.09055 0.07592 -0.01463 0.19982 D176 -1.89075 -0.00051 -0.08890 0.07706 -0.01181 -1.90256 D177 2.71259 0.00069 0.00487 0.00408 0.00895 2.72154 D178 -1.47456 0.00084 0.00730 0.00504 0.01233 -1.46223 D179 0.63953 -0.00003 0.00507 0.00291 0.00799 0.64753 D180 -3.09176 0.00070 0.00113 0.00441 0.00554 -3.08623 D181 0.05160 -0.00033 0.00114 -0.00264 -0.00150 0.05010 D182 -0.94828 -0.00005 -0.01259 0.00669 -0.00590 -0.95418 D183 1.16400 0.00000 -0.01306 0.00709 -0.00596 1.15803 D184 -3.03960 -0.00010 -0.01272 0.00689 -0.00583 -3.04543 D185 -2.61538 -0.00054 0.00379 0.00595 0.00974 -2.60564 D186 1.54741 0.00050 0.00257 0.00753 0.01010 1.55751 D187 -0.54143 0.00008 0.00290 0.00570 0.00860 -0.53284 D188 1.63716 -0.00050 0.00501 0.00441 0.00943 1.64659 D189 -0.48323 0.00053 0.00379 0.00600 0.00979 -0.47344 D190 -2.57208 0.00012 0.00411 0.00417 0.00829 -2.56379 D191 -0.55226 -0.00068 0.00371 0.00447 0.00818 -0.54408 D192 -2.67265 0.00036 0.00249 0.00605 0.00854 -2.66411 D193 1.52169 -0.00006 0.00281 0.00422 0.00703 1.52872 D194 -0.62752 -0.00025 -0.00267 -0.00198 -0.00465 -0.63218 D195 -2.69013 -0.00009 -0.00126 -0.00191 -0.00317 -2.69330 D196 1.59055 -0.00025 -0.00146 -0.00368 -0.00514 1.58541 D197 2.44687 -0.00035 0.00127 -0.00269 -0.00142 2.44545 D198 -0.73324 0.00046 0.00415 0.01019 0.01434 -0.71890 D199 -1.75925 -0.00047 0.00095 -0.00565 -0.00470 -1.76395 D200 1.34382 0.00033 0.00384 0.00723 0.01106 1.35488 D201 0.22349 -0.00015 0.00121 -0.00390 -0.00269 0.22081 D202 -2.95662 0.00066 0.00410 0.00898 0.01308 -2.94354 D203 1.50174 0.00011 0.01853 -0.01390 0.00463 1.50637 D204 -0.60153 0.00004 0.02015 -0.01648 0.00365 -0.59788 D205 -2.68113 0.00040 0.01519 -0.00589 0.00931 -2.67182 D206 -0.56849 0.00019 0.01198 -0.00631 0.00568 -0.56281 D207 -2.67177 0.00012 0.01360 -0.00889 0.00470 -2.66707 D208 1.53182 0.00048 0.00865 0.00170 0.01035 1.54218 D209 -2.65878 0.00012 0.01579 -0.01209 0.00370 -2.65508 D210 1.52112 0.00004 0.01742 -0.01467 0.00273 1.52385 D211 -0.55847 0.00041 0.01246 -0.00408 0.00838 -0.55009 D212 1.19967 -0.00006 -0.00581 0.00145 -0.00436 1.19531 D213 -0.89677 0.00011 -0.01194 0.00971 -0.00222 -0.89899 D214 -2.95179 -0.00005 -0.00917 0.00686 -0.00231 -2.95409 D215 0.55064 0.00046 0.03930 -0.03060 0.00870 0.55934 D216 2.69120 0.00026 0.03948 -0.03291 0.00658 2.69778 D217 -1.54366 0.00028 0.04019 -0.03376 0.00642 -1.53724 D218 -0.49035 -0.00020 -0.00873 0.00857 -0.00016 -0.49051 D219 1.55123 -0.00027 -0.00956 0.00827 -0.00128 1.54995 D220 -2.71545 0.00012 -0.00729 0.00627 -0.00102 -2.71646 D221 1.59973 0.00000 -0.00776 0.00770 -0.00003 1.59970 D222 -2.64187 -0.00007 -0.00859 0.00740 -0.00116 -2.64303 D223 -0.62536 0.00032 -0.00631 0.00540 -0.00089 -0.62626 D224 -2.56753 0.00000 -0.01462 0.01540 0.00075 -2.56677 D225 -0.52594 -0.00007 -0.01546 0.01510 -0.00037 -0.52631 D226 1.49056 0.00032 -0.01318 0.01310 -0.00011 1.49046 D227 2.31850 0.00072 -0.14748 0.21848 0.07095 2.38945 D228 -1.84094 0.00065 -0.14603 0.21993 0.07396 -1.76698 D229 0.26458 0.00081 -0.15427 0.23052 0.07624 0.34083 D230 -1.04257 -0.00124 -0.00062 -0.01300 -0.01362 -1.05618 D231 1.03963 -0.00020 0.00140 -0.00995 -0.00854 1.03109 D232 3.12705 -0.00003 0.00168 -0.00887 -0.00719 3.11986 D233 -3.07096 -0.00093 -0.00023 -0.01185 -0.01208 -3.08304 D234 -0.98876 0.00011 0.00180 -0.00880 -0.00700 -0.99576 D235 1.09866 0.00027 0.00207 -0.00772 -0.00565 1.09301 D236 1.17620 -0.00110 0.00011 -0.01185 -0.01174 1.16446 D237 -3.02479 -0.00005 0.00214 -0.00880 -0.00666 -3.03145 D238 -0.93737 0.00011 0.00241 -0.00772 -0.00531 -0.94267 D239 1.08466 0.00024 -0.01247 0.02334 0.01089 1.09555 D240 -1.12100 0.00000 -0.01141 0.01946 0.00805 -1.11296 D241 3.10743 0.00010 -0.01044 0.01997 0.00952 3.11695 D242 -0.02699 0.00042 0.00411 0.00469 0.00881 -0.01819 D243 -3.13056 -0.00036 0.00129 -0.00802 -0.00673 -3.13729 Item Value Threshold Converged? Maximum Force 0.003579 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.320629 0.001800 NO RMS Displacement 0.075200 0.001200 NO Predicted change in Energy=-5.575471D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:38:52 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 -7.276648 0.001008 0.867744 2 6 0 -5.572077 0.304083 -0.749802 3 6 0 -6.317022 1.564937 -1.202976 4 6 0 -7.823465 1.277499 -1.203320 5 6 0 -8.199034 0.577602 0.075660 6 1 0 -5.990838 1.828154 -2.211910 7 1 0 -8.355100 2.239070 -1.269728 8 1 0 -9.233190 0.550705 0.402792 9 1 0 -5.839407 -0.563416 -1.364474 10 8 0 -5.937977 -0.004113 0.608722 11 8 0 -4.207002 0.585714 -0.826865 12 8 0 -5.987558 2.668633 -0.365245 13 1 0 -6.447869 2.552680 0.483916 14 8 0 -8.084320 0.488851 -2.370046 15 1 0 -8.931322 0.033585 -2.242149 16 6 0 -7.681604 -0.647661 2.170173 17 8 0 -6.977172 -1.696267 2.629935 18 8 0 -8.613440 -0.213355 2.808879 19 6 0 -6.173994 -2.543726 1.789353 20 1 0 -5.122481 -2.259818 1.863260 21 1 0 -6.310384 -3.554605 2.181206 22 1 0 -6.483990 -2.508936 0.744323 23 6 0 -2.301953 -0.910958 -0.580516 24 6 0 -0.804469 0.843700 -1.176485 25 6 0 -1.638060 1.904481 -0.431788 26 6 0 -2.510749 1.271340 0.674095 27 6 0 -3.270490 0.047897 0.112569 28 1 0 -1.610731 -1.311067 0.179950 29 1 0 -2.302020 2.370319 -1.166924 30 1 0 -1.856239 0.934101 1.489231 31 1 0 -3.787872 -0.464463 0.924305 32 1 0 -0.353682 1.263022 -2.080110 33 8 0 -1.555000 -0.260675 -1.609650 34 8 0 0.239002 0.461386 -0.271804 35 8 0 -0.800205 2.938050 0.055020 36 1 0 -0.110193 2.506222 0.586697 37 8 0 -3.402177 2.194187 1.247569 38 1 0 -4.078986 2.402897 0.573291 39 6 0 -3.008722 -2.122163 -1.186333 40 8 0 -2.248563 -2.737025 -2.096890 41 8 0 -4.098859 -2.519388 -0.823631 42 6 0 -2.817276 -3.920933 -2.688838 43 1 0 -3.019618 -4.672111 -1.920812 44 1 0 -3.747508 -3.675104 -3.207563 45 1 0 -2.066217 -4.279382 -3.392704 46 6 0 2.626074 0.522211 -0.709829 47 6 0 3.662929 -0.856808 0.911429 48 6 0 2.917288 -2.013522 0.191849 49 6 0 1.449604 -1.633244 -0.023801 50 6 0 1.327432 -0.298575 -0.829474 51 1 0 3.357840 0.108242 -1.413142 52 1 0 2.951755 -2.885900 0.858716 53 1 0 0.957403 -2.430840 -0.595572 54 1 0 1.123940 -0.508073 -1.881702 55 1 0 3.576690 -0.959353 1.995376 56 8 0 3.119173 0.429010 0.625140 57 8 0 5.014436 -0.897960 0.510517 58 8 0 3.476999 -2.320885 -1.069620 59 1 0 4.374065 -2.660577 -0.900132 60 8 0 0.859367 -1.521667 1.265369 61 1 0 0.358537 -0.686209 1.256422 62 6 0 2.365104 1.963233 -1.126101 63 8 0 2.555556 2.854750 -0.142758 64 8 0 2.012687 2.240155 -2.252633 65 6 0 2.245527 4.225272 -0.489545 66 1 0 2.799607 4.525942 -1.381942 67 1 0 1.171727 4.318396 -0.668509 68 1 0 2.549102 4.813102 0.376984 69 6 0 7.316433 -1.385453 1.034713 70 6 0 7.524598 0.538303 -0.409093 71 6 0 6.765174 1.492386 0.542156 72 6 0 6.263632 0.765971 1.806614 73 6 0 6.008481 -0.724411 1.522941 74 1 0 7.864257 -1.750367 1.912183 75 1 0 5.909674 1.906792 -0.003985 76 1 0 7.072960 0.830906 2.542556 77 1 0 5.675009 -1.218531 2.442954 78 1 0 6.823671 0.028193 -1.079822 79 8 0 8.207766 -0.472543 0.387636 80 8 0 8.460033 1.196466 -1.165898 81 1 0 8.776883 1.929846 -0.598998 82 8 0 7.676122 2.538721 0.907550 83 1 0 7.208712 3.384248 0.873832 84 8 0 5.152409 1.412480 2.392655 85 1 0 4.413184 1.394400 1.752759 86 6 0 7.062740 -2.605933 0.120226 87 8 0 7.908765 -2.679572 -0.914979 88 8 0 6.202640 -3.433655 0.324270 89 1 0 8.501525 -1.896720 -0.848709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1299737 0.0228949 0.0215822 Leave Link 202 at Sat Mar 29 18:38:52 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 7769.5790512453 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 Sat Mar 29 18:38:52 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 706 706 706 706 709 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:38:54 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 Sat Mar 29 18:38:55 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= 0.002176 0.000350 -0.001846 Rot= 1.000000 -0.000045 -0.000197 -0.000332 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= -2856.86922173311 Leave Link 401 at Sat Mar 29 18:39:00 2014, MaxMem= 1048576000 cpu: 43.5 (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= -2856.95753777506 DIIS: error= 1.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95753777506 IErMin= 1 ErrMin= 1.55D-03 ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-03 BMatP= 7.36D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.399 Goal= None Shift= 0.000 GapD= 1.399 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.75D-04 MaxDP=1.37D-02 OVMax= 1.64D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.75D-04 CP: 1.00D+00 E= -2856.97102713246 Delta-E= -0.013489357401 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97102713246 IErMin= 2 ErrMin= 2.03D-04 ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 7.36D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 Coeff-Com: -0.594D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.593D-01 0.106D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.29D-05 MaxDP=2.02D-03 DE=-1.35D-02 OVMax= 2.58D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.00D-05 CP: 1.00D+00 1.08D+00 E= -2856.97106150375 Delta-E= -0.000034371291 Rises=F Damp=F DIIS: error= 4.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97106150375 IErMin= 2 ErrMin= 2.03D-04 ErrMax= 4.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-04 BMatP= 1.35D-04 IDIUse=3 WtCom= 3.20D-01 WtEn= 6.80D-01 Coeff-Com: -0.467D-01 0.626D+00 0.421D+00 Coeff-En: 0.000D+00 0.422D+00 0.578D+00 Coeff: -0.149D-01 0.487D+00 0.528D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=2.18D-03 DE=-3.44D-05 OVMax= 3.03D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 1.09D+00 3.39D-01 E= -2856.97116310510 Delta-E= -0.000101601343 Rises=F Damp=F DIIS: error= 3.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97116310510 IErMin= 2 ErrMin= 2.03D-04 ErrMax= 3.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-05 BMatP= 1.35D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.13D-03 Coeff-Com: -0.176D-01 0.200D+00 0.367D+00 0.450D+00 Coeff-En: 0.000D+00 0.000D+00 0.300D+00 0.700D+00 Coeff: -0.176D-01 0.200D+00 0.367D+00 0.451D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=9.00D-06 MaxDP=9.95D-04 DE=-1.02D-04 OVMax= 1.47D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97113791960 Delta-E= 0.000025185494 Rises=F Damp=F DIIS: error= 8.52D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97113791960 IErMin= 1 ErrMin= 8.52D-05 ErrMax= 8.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 1.04D-05 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=9.00D-06 MaxDP=9.95D-04 DE= 2.52D-05 OVMax= 7.78D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.42D-05 CP: 1.00D+00 E= -2856.97113589417 Delta-E= 0.000002025436 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97113791960 IErMin= 1 ErrMin= 8.52D-05 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 1.04D-05 IDIUse=3 WtCom= 4.64D-01 WtEn= 5.36D-01 Coeff-Com: 0.555D+00 0.445D+00 Coeff-En: 0.562D+00 0.438D+00 Coeff: 0.559D+00 0.441D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.23D-06 MaxDP=5.74D-04 DE= 2.03D-06 OVMax= 8.29D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.11D-06 CP: 1.00D+00 9.55D-01 E= -2856.97114501861 Delta-E= -0.000009124440 Rises=F Damp=F DIIS: error= 6.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97114501861 IErMin= 3 ErrMin= 6.98D-05 ErrMax= 6.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-06 BMatP= 1.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-01 0.298D+00 0.664D+00 Coeff: 0.387D-01 0.298D+00 0.664D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=2.32D-04 DE=-9.12D-06 OVMax= 3.42D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 9.75D-01 7.23D-01 E= -2856.97114683037 Delta-E= -0.000001811764 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97114683037 IErMin= 4 ErrMin= 1.86D-05 ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-07 BMatP= 2.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-02 0.166D+00 0.424D+00 0.415D+00 Coeff: -0.526D-02 0.166D+00 0.424D+00 0.415D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=6.52D-07 MaxDP=5.47D-05 DE=-1.81D-06 OVMax= 7.76D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.61D-07 CP: 1.00D+00 9.77D-01 7.29D-01 4.48D-01 E= -2856.97114708664 Delta-E= -0.000000256272 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97114708664 IErMin= 5 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-09 BMatP= 3.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-02 0.882D-01 0.226D+00 0.231D+00 0.458D+00 Coeff: -0.348D-02 0.882D-01 0.226D+00 0.231D+00 0.458D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=7.77D-08 MaxDP=5.47D-06 DE=-2.56D-07 OVMax= 8.25D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.17D-08 CP: 1.00D+00 9.77D-01 7.27D-01 4.43D-01 7.15D-01 E= -2856.97114708893 Delta-E= -0.000000002292 Rises=F Damp=F DIIS: error= 5.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97114708893 IErMin= 6 ErrMin= 5.54D-07 ErrMax= 5.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 3.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.273D-01 0.703D-01 0.739D-01 0.245D+00 0.584D+00 Coeff: -0.122D-02 0.273D-01 0.703D-01 0.739D-01 0.245D+00 0.584D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=3.33D-06 DE=-2.29D-09 OVMax= 5.00D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.25D-08 CP: 1.00D+00 9.77D-01 7.28D-01 4.44D-01 7.66D-01 CP: 8.26D-01 E= -2856.97114708960 Delta-E= -0.000000000668 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97114708960 IErMin= 7 ErrMin= 3.02D-07 ErrMax= 3.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 2.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.619D-04-0.110D-02-0.261D-02-0.108D-02 0.713D-01 0.425D+00 Coeff-Com: 0.509D+00 Coeff: -0.619D-04-0.110D-02-0.261D-02-0.108D-02 0.713D-01 0.425D+00 Coeff: 0.509D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.60D-06 DE=-6.68D-10 OVMax= 2.13D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.87D-09 CP: 1.00D+00 9.77D-01 7.28D-01 4.45D-01 7.77D-01 CP: 8.77D-01 6.14D-01 E= -2856.97114708945 Delta-E= 0.000000000153 Rises=F Damp=F DIIS: error= 4.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.97114708960 IErMin= 8 ErrMin= 4.31D-08 ErrMax= 4.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-12 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-04-0.259D-02-0.652D-02-0.611D-02 0.154D-01 0.160D+00 Coeff-Com: 0.246D+00 0.593D+00 Coeff: 0.588D-04-0.259D-02-0.652D-02-0.611D-02 0.154D-01 0.160D+00 Coeff: 0.246D+00 0.593D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.03D-09 MaxDP=1.72D-07 DE= 1.53D-10 OVMax= 2.46D-07 SCF Done: E(RB3LYP) = -2856.97114709 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0086 KE= 2.832485771627D+03 PE=-2.223139156413D+04 EE= 8.772355594170D+03 Leave Link 502 at Sat Mar 29 18:42:12 2014, MaxMem= 1048576000 cpu: 1529.4 (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 Sat Mar 29 18:42:13 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 Sat Mar 29 18:42:13 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 Sat Mar 29 18:43:08 2014, MaxMem= 1048576000 cpu: 435.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.18233664D-02-5.74607298D-02-8.93081952D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001222089 -0.000327391 -0.000525851 2 6 0.001969059 0.000964785 -0.000160602 3 6 -0.000239499 0.000026634 0.000241090 4 6 -0.000523920 0.000586496 0.000064390 5 6 0.000181704 -0.000140246 0.000272012 6 1 -0.000045289 -0.000092372 0.000372738 7 1 0.000111489 -0.000220683 -0.000022230 8 1 0.000081093 0.000059340 -0.000098085 9 1 -0.000160407 -0.000072312 -0.000012979 10 8 -0.000151613 -0.000265142 0.000378975 11 8 -0.001434344 -0.001095881 -0.000654322 12 8 -0.000573488 0.000315591 -0.000423715 13 1 0.000210005 -0.000446241 0.000108316 14 8 0.000340502 -0.000261007 -0.000185998 15 1 -0.000093761 0.000105156 -0.000042169 16 6 0.000841902 0.001164541 0.000990560 17 8 -0.001428823 -0.000682071 0.000567000 18 8 0.000184101 -0.000319062 -0.000581910 19 6 0.001540883 -0.000069585 0.000564670 20 1 -0.000697812 -0.000123951 -0.000661198 21 1 -0.000188159 0.000338412 -0.000188297 22 1 -0.000151975 -0.000166092 -0.000061163 23 6 -0.000064220 -0.000191427 -0.000804874 24 6 0.001309672 0.000867374 0.000402763 25 6 -0.000141090 0.000042842 -0.000697187 26 6 -0.000393283 -0.000184755 0.000103532 27 6 0.001669192 0.000232505 0.001070584 28 1 -0.000189711 0.000148099 0.000301583 29 1 0.000129640 -0.000183332 0.000400767 30 1 -0.000059960 -0.000186880 -0.000193992 31 1 0.000131202 0.000520652 -0.000323138 32 1 -0.000517757 -0.000257789 0.000391231 33 8 -0.000560876 -0.000362864 0.000155391 34 8 -0.000323220 -0.000819838 -0.000158016 35 8 0.000051062 -0.000305528 -0.000112573 36 1 -0.000049566 0.000203772 0.000106716 37 8 -0.000063552 0.000317257 0.000418667 38 1 0.000055196 0.000089740 -0.000543425 39 6 0.000954199 -0.000959364 0.000638845 40 8 -0.000264815 0.000264180 -0.000407613 41 8 -0.000079878 0.000787602 -0.000338172 42 6 0.000000707 -0.000077648 -0.000116610 43 1 0.000021643 0.000148776 -0.000149001 44 1 0.000178533 -0.000173910 0.000092557 45 1 -0.000265861 0.000022344 0.000137733 46 6 -0.000790385 0.000263914 -0.001187628 47 6 0.000593973 -0.000174714 0.000096527 48 6 0.000100002 -0.000031428 -0.000256219 49 6 0.000267621 0.000395302 -0.000080147 50 6 -0.000504574 0.000490985 -0.000126064 51 1 0.000058336 0.000096005 0.000068044 52 1 -0.000044100 0.000239419 -0.000215459 53 1 0.000213893 -0.000052202 0.000712225 54 1 0.000256834 -0.000163565 0.000402336 55 1 0.000042035 -0.000082098 -0.000217270 56 8 -0.000292927 -0.000019646 0.000464282 57 8 -0.000537427 -0.000203153 0.000076327 58 8 -0.000021631 -0.000188749 0.000149082 59 1 0.000111370 0.000063925 0.000055924 60 8 -0.001418292 0.000546993 -0.001024923 61 1 0.000706367 -0.000641443 0.000324039 62 6 0.001785991 0.001157274 0.001849978 63 8 -0.000040942 -0.001291176 -0.000799290 64 8 -0.000435128 -0.000449829 -0.000344673 65 6 -0.000251929 0.000627031 -0.000261445 66 1 -0.000064509 -0.000026877 0.000334364 67 1 0.000444573 -0.000015002 0.000023906 68 1 -0.000120053 -0.000008548 -0.000222635 69 6 0.000176931 -0.000216976 0.000117888 70 6 -0.000390262 -0.000363042 0.000605838 71 6 0.000950232 0.000660516 0.000171582 72 6 -0.000193990 -0.000123304 0.000440168 73 6 -0.000265416 0.000263628 -0.000034809 74 1 -0.000144362 0.000154385 -0.000384538 75 1 0.000027714 0.000073513 -0.000124534 76 1 -0.000096895 -0.000102512 -0.000206790 77 1 0.000193655 0.000065805 -0.000176923 78 1 0.000262952 0.000160950 0.000012267 79 8 0.000093168 0.000328527 0.000106843 80 8 0.000065066 0.000285587 0.000294085 81 1 -0.000152640 -0.000481510 -0.000438620 82 8 0.000081044 -0.000925027 -0.001544476 83 1 -0.000706760 0.000223635 0.001155069 84 8 0.000084603 0.000266489 -0.000039201 85 1 -0.000098699 0.000322970 -0.000154801 86 6 -0.000227359 -0.000762026 -0.000254376 87 8 -0.000026577 0.000246384 0.000181366 88 8 0.000356528 0.000238875 0.000016178 89 1 -0.000124843 -0.000070013 0.000119504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001969059 RMS 0.000508655 Leave Link 716 at Sat Mar 29 18:43:08 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 0.001700434 RMS 0.000329727 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 = .32973D-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 DE= -5.29D-04 DEPred=-5.58D-04 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 3.1759D+00 8.1536D-01 Trust test= 9.49D-01 RLast= 2.72D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 0 1 0 -1 0 0 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00102 0.00312 0.00359 0.00451 0.00493 Eigenvalues --- 0.00511 0.00537 0.00550 0.00613 0.00664 Eigenvalues --- 0.00783 0.00881 0.01028 0.01101 0.01109 Eigenvalues --- 0.01271 0.01276 0.01309 0.01345 0.01387 Eigenvalues --- 0.01394 0.01430 0.01436 0.01455 0.01505 Eigenvalues --- 0.01522 0.01539 0.01563 0.01590 0.01614 Eigenvalues --- 0.01687 0.01791 0.01834 0.01848 0.01945 Eigenvalues --- 0.02163 0.02236 0.02269 0.02322 0.02527 Eigenvalues --- 0.02799 0.03048 0.03096 0.03203 0.03354 Eigenvalues --- 0.03620 0.03704 0.04065 0.04281 0.04336 Eigenvalues --- 0.04361 0.04454 0.04507 0.04548 0.04613 Eigenvalues --- 0.04730 0.04818 0.04904 0.04938 0.05015 Eigenvalues --- 0.05027 0.05075 0.05154 0.05240 0.05296 Eigenvalues --- 0.05338 0.05445 0.05494 0.05579 0.05864 Eigenvalues --- 0.05915 0.05947 0.06013 0.06146 0.06307 Eigenvalues --- 0.06373 0.06518 0.06621 0.06656 0.06795 Eigenvalues --- 0.06817 0.06905 0.07025 0.07088 0.07150 Eigenvalues --- 0.07203 0.07255 0.07405 0.07502 0.07576 Eigenvalues --- 0.07759 0.08220 0.08550 0.08694 0.09402 Eigenvalues --- 0.09492 0.09543 0.09674 0.10051 0.10234 Eigenvalues --- 0.10329 0.10617 0.10699 0.10707 0.10767 Eigenvalues --- 0.11220 0.11408 0.11610 0.11815 0.12661 Eigenvalues --- 0.13335 0.14532 0.15342 0.15373 0.15640 Eigenvalues --- 0.15867 0.15900 0.15962 0.15969 0.15992 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16015 0.16025 0.16035 Eigenvalues --- 0.16086 0.16165 0.16250 0.16318 0.16760 Eigenvalues --- 0.16865 0.16897 0.17120 0.17448 0.17799 Eigenvalues --- 0.18523 0.19087 0.19366 0.19393 0.19506 Eigenvalues --- 0.19814 0.20180 0.20322 0.20504 0.20734 Eigenvalues --- 0.21235 0.21690 0.23228 0.23716 0.24014 Eigenvalues --- 0.24667 0.24793 0.24983 0.24993 0.25007 Eigenvalues --- 0.25023 0.25174 0.25228 0.25403 0.25693 Eigenvalues --- 0.25821 0.26204 0.26317 0.26695 0.27074 Eigenvalues --- 0.27311 0.27451 0.27542 0.27611 0.27891 Eigenvalues --- 0.28003 0.28071 0.28199 0.28357 0.29768 Eigenvalues --- 0.30097 0.30303 0.30538 0.30581 0.30662 Eigenvalues --- 0.30681 0.30724 0.30749 0.30805 0.30856 Eigenvalues --- 0.30874 0.30922 0.31034 0.31081 0.31131 Eigenvalues --- 0.31146 0.31155 0.31228 0.31497 0.31535 Eigenvalues --- 0.31588 0.31703 0.31774 0.31861 0.31885 Eigenvalues --- 0.31919 0.31940 0.31948 0.31993 0.32296 Eigenvalues --- 0.32701 0.33696 0.34820 0.35336 0.36728 Eigenvalues --- 0.37518 0.38339 0.38517 0.40008 0.40243 Eigenvalues --- 0.40698 0.40785 0.40834 0.41330 0.41564 Eigenvalues --- 0.41996 0.42040 0.42165 0.42345 0.42705 Eigenvalues --- 0.42894 0.43389 0.43559 0.43853 0.44298 Eigenvalues --- 0.44623 0.44641 0.44897 0.45535 0.46165 Eigenvalues --- 0.46768 0.50708 0.52058 0.52692 0.53186 Eigenvalues --- 0.53193 0.53270 0.53362 0.53578 0.53765 Eigenvalues --- 0.53870 0.53924 0.54014 0.54129 0.54361 Eigenvalues --- 0.54478 0.57325 0.88479 0.89932 0.90555 Eigenvalues --- 0.91575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.53018942D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.28D-04 SmlDif= 1.00D-05 RMS Error= 0.1261964470D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.71303 -0.03647 0.07027 0.22403 0.02914 Iteration 1 RMS(Cart)= 0.04641173 RMS(Int)= 0.00029690 Iteration 2 RMS(Cart)= 0.00079676 RMS(Int)= 0.00001275 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001274 ITry= 1 IFail=0 DXMaxC= 1.62D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54283 -0.00028 -0.00021 -0.00037 -0.00058 2.54224 R2 2.57666 0.00103 0.00087 0.00187 0.00274 2.57940 R3 2.85410 0.00045 0.00047 -0.00033 0.00014 2.85424 R4 2.89693 0.00037 0.00016 0.00050 0.00066 2.89759 R5 2.07168 0.00010 -0.00111 0.00152 0.00040 2.07208 R6 2.72176 0.00108 0.00508 -0.00338 0.00170 2.72346 R7 2.63797 -0.00002 -0.00332 0.00315 -0.00016 2.63780 R8 2.89812 -0.00001 0.00052 -0.00074 -0.00023 2.89790 R9 2.06459 -0.00038 -0.00042 -0.00021 -0.00064 2.06395 R10 2.69144 -0.00037 -0.00282 0.00261 -0.00021 2.69123 R11 2.84509 -0.00010 0.00023 -0.00052 -0.00029 2.84480 R12 2.08013 -0.00025 -0.00074 0.00057 -0.00017 2.07996 R13 2.70651 0.00022 0.00139 -0.00136 0.00002 2.70653 R14 2.05035 -0.00011 -0.00022 0.00025 0.00004 2.05038 R15 2.70491 0.00070 0.00164 0.00067 0.00231 2.70722 R16 1.83839 0.00005 -0.00021 0.00018 -0.00002 1.83837 R17 1.83317 0.00003 0.00005 0.00001 0.00005 1.83322 R18 2.54039 0.00015 0.00048 0.00089 0.00136 2.54175 R19 2.28718 -0.00057 -0.00029 0.00007 -0.00022 2.28696 R20 2.71875 0.00051 0.00065 0.00061 0.00126 2.72001 R21 2.06296 -0.00075 -0.00082 -0.00135 -0.00217 2.06079 R22 2.06493 -0.00036 -0.00072 -0.00014 -0.00086 2.06408 R23 2.06092 0.00010 0.00052 0.00110 0.00163 2.06255 R24 2.88939 0.00017 0.00097 -0.00092 0.00005 2.88944 R25 2.08400 0.00003 -0.00003 0.00044 0.00042 2.08442 R26 2.69902 -0.00033 -0.00096 0.00089 -0.00007 2.69894 R27 2.88674 -0.00021 -0.00089 0.00054 -0.00035 2.88639 R28 2.91208 -0.00017 -0.00101 -0.00020 -0.00122 2.91086 R29 2.06627 -0.00064 -0.00037 -0.00066 -0.00103 2.06525 R30 2.65274 0.00044 0.00076 -0.00006 0.00068 2.65343 R31 2.70795 -0.00058 -0.00168 -0.00025 -0.00193 2.70602 R32 2.91865 0.00010 0.00030 0.00019 0.00050 2.91915 R33 2.06860 -0.00043 -0.00045 -0.00026 -0.00070 2.06790 R34 2.67731 -0.00007 0.00013 -0.00050 -0.00037 2.67694 R35 2.92104 -0.00024 0.00011 -0.00037 -0.00025 2.92079 R36 2.07574 -0.00012 -0.00048 0.00050 0.00002 2.07576 R37 2.65583 0.00022 0.00162 -0.00169 -0.00007 2.65576 R38 2.06068 -0.00055 -0.00002 -0.00048 -0.00051 2.06017 R39 2.72095 -0.00036 -0.00100 -0.00097 -0.00196 2.71899 R40 1.83729 -0.00007 0.00000 -0.00026 -0.00026 1.83703 R41 1.84796 0.00035 -0.00062 0.00112 0.00050 1.84846 R42 2.52475 0.00004 -0.00068 0.00124 0.00056 2.52532 R43 2.29719 -0.00029 0.00031 -0.00040 -0.00009 2.29711 R44 2.72244 0.00010 0.00044 -0.00058 -0.00014 2.72230 R45 2.06584 -0.00022 -0.00035 0.00000 -0.00035 2.06549 R46 2.06564 -0.00023 -0.00036 -0.00005 -0.00041 2.06523 R47 2.05972 -0.00028 -0.00040 -0.00007 -0.00046 2.05926 R48 2.91194 0.00069 0.00012 -0.00160 -0.00148 2.91046 R49 2.07139 -0.00004 -0.00034 0.00053 0.00020 2.07158 R50 2.69508 0.00028 0.00082 0.00077 0.00160 2.69668 R51 2.87706 -0.00039 -0.00083 -0.00027 -0.00110 2.87596 R52 2.93472 -0.00038 0.00015 -0.00103 -0.00089 2.93382 R53 2.06395 -0.00021 -0.00033 0.00045 0.00012 2.06408 R54 2.69308 0.00001 0.00123 -0.00147 -0.00024 2.69284 R55 2.66511 -0.00063 -0.00149 0.00100 -0.00049 2.66462 R56 2.89394 -0.00016 0.00083 -0.00028 0.00056 2.89450 R57 2.07607 -0.00032 -0.00043 -0.00022 -0.00064 2.07543 R58 2.67184 -0.00011 -0.00041 0.00052 0.00010 2.67195 R59 2.95510 -0.00028 0.00036 0.00068 0.00104 2.95614 R60 2.07470 -0.00043 -0.00142 0.00065 -0.00077 2.07392 R61 2.68766 -0.00035 0.00130 -0.00336 -0.00206 2.68560 R62 2.06360 -0.00040 -0.00052 -0.00017 -0.00070 2.06290 R63 2.70122 -0.00016 0.00052 -0.00105 -0.00053 2.70068 R64 1.84076 0.00009 0.00006 -0.00023 -0.00017 1.84058 R65 1.84081 -0.00092 -0.00110 -0.00044 -0.00154 1.83927 R66 2.53395 -0.00114 -0.00094 -0.00120 -0.00214 2.53181 R67 2.29114 0.00034 0.00030 -0.00018 0.00013 2.29126 R68 2.73502 0.00057 0.00114 -0.00098 0.00016 2.73518 R69 2.06472 -0.00032 -0.00049 -0.00003 -0.00051 2.06421 R70 2.06469 -0.00044 -0.00049 -0.00043 -0.00092 2.06377 R71 2.06021 -0.00021 -0.00042 0.00017 -0.00025 2.05996 R72 2.91905 0.00013 -0.00042 0.00109 0.00066 2.91971 R73 2.07287 -0.00043 -0.00062 -0.00014 -0.00076 2.07211 R74 2.70342 -0.00005 -0.00033 0.00084 0.00049 2.70392 R75 2.92158 0.00024 0.00038 0.00019 0.00057 2.92215 R76 2.92259 -0.00020 0.00193 -0.00455 -0.00261 2.91998 R77 2.07129 -0.00025 -0.00046 -0.00005 -0.00051 2.07077 R78 2.75363 -0.00015 -0.00097 -0.00026 -0.00123 2.75239 R79 2.59173 -0.00007 0.00079 0.00039 0.00119 2.59292 R80 2.91415 -0.00002 -0.00070 0.00180 0.00112 2.91527 R81 2.07172 0.00007 -0.00033 0.00120 0.00086 2.07258 R82 2.71105 -0.00101 -0.00042 -0.00314 -0.00355 2.70750 R83 2.90724 0.00025 0.00068 -0.00014 0.00054 2.90778 R84 2.07081 -0.00022 -0.00017 -0.00023 -0.00039 2.07042 R85 2.66996 0.00020 -0.00108 0.00198 0.00090 2.67085 R86 2.07163 -0.00024 -0.00040 0.00005 -0.00035 2.07128 R87 1.85117 -0.00066 -0.00030 -0.00129 -0.00160 1.84958 R88 1.82681 0.00050 0.00059 0.00055 0.00114 1.82796 R89 1.84792 0.00017 -0.00019 0.00044 0.00024 1.84817 R90 2.53028 -0.00033 -0.00002 -0.00052 -0.00054 2.52974 R91 2.28846 -0.00042 -0.00037 0.00011 -0.00026 2.28821 R92 1.85983 -0.00012 -0.00019 -0.00007 -0.00026 1.85957 A1 2.16854 -0.00012 0.00049 -0.00055 -0.00006 2.16848 A2 2.10350 -0.00047 -0.00033 0.00049 0.00014 2.10364 A3 2.01025 0.00058 -0.00020 -0.00039 -0.00061 2.00964 A4 1.94614 -0.00009 0.00080 -0.00331 -0.00250 1.94364 A5 1.90856 -0.00053 -0.00053 -0.00151 -0.00206 1.90650 A6 1.86810 0.00020 0.00080 0.00503 0.00584 1.87394 A7 1.87295 -0.00011 -0.00342 -0.00040 -0.00383 1.86912 A8 1.94674 -0.00035 0.00510 -0.00768 -0.00256 1.94418 A9 1.92161 0.00089 -0.00290 0.00807 0.00516 1.92677 A10 1.89995 0.00041 -0.00119 0.00091 -0.00027 1.89968 A11 1.90294 -0.00017 -0.00083 0.00192 0.00110 1.90403 A12 1.92952 0.00009 0.00297 -0.00201 0.00096 1.93048 A13 1.91582 -0.00018 -0.00082 -0.00068 -0.00150 1.91432 A14 1.95260 -0.00029 0.00085 -0.00217 -0.00132 1.95128 A15 1.86233 0.00013 -0.00103 0.00213 0.00110 1.86343 A16 1.90919 0.00012 0.00021 -0.00147 -0.00125 1.90794 A17 1.88673 -0.00002 0.00000 -0.00035 -0.00035 1.88638 A18 1.85698 -0.00028 -0.00111 0.00029 -0.00083 1.85615 A19 1.91438 -0.00008 0.00069 -0.00031 0.00037 1.91475 A20 1.97210 0.00017 0.00006 0.00052 0.00058 1.97267 A21 1.92187 0.00007 0.00010 0.00127 0.00138 1.92325 A22 2.12735 0.00015 -0.00036 0.00037 0.00002 2.12737 A23 2.05472 0.00002 0.00046 0.00059 0.00105 2.05577 A24 2.10067 -0.00017 -0.00011 -0.00095 -0.00107 2.09960 A25 2.01285 0.00017 -0.00040 0.00009 -0.00029 2.01256 A26 2.12677 0.00093 -0.00096 0.00269 0.00172 2.12849 A27 1.88767 -0.00048 -0.00135 -0.00047 -0.00182 1.88585 A28 1.88604 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0.00071 0.00642 -0.00357 0.00285 1.69946 D173 -2.47140 0.00051 0.00542 -0.00458 0.00084 -2.47056 D174 2.32135 -0.00002 -0.05619 0.03127 -0.02493 2.29642 D175 0.19982 -0.00037 -0.06007 0.02775 -0.03231 0.16751 D176 -1.90256 -0.00025 -0.05992 0.03104 -0.02888 -1.93144 D177 2.72154 -0.00036 0.00240 -0.01930 -0.01691 2.70463 D178 -1.46223 -0.00042 0.00358 -0.01927 -0.01568 -1.47791 D179 0.64753 -0.00022 0.00278 -0.01742 -0.01464 0.63289 D180 -3.08623 -0.00022 -0.00028 0.00448 0.00420 -3.08203 D181 0.05010 -0.00028 -0.00203 0.00019 -0.00184 0.04826 D182 -0.95418 -0.00016 -0.00755 -0.00451 -0.01206 -0.96625 D183 1.15803 -0.00014 -0.00799 -0.00333 -0.01132 1.14671 D184 -3.04543 -0.00010 -0.00772 -0.00369 -0.01140 -3.05683 D185 -2.60564 0.00003 0.00122 -0.00054 0.00069 -2.60496 D186 1.55751 -0.00012 0.00011 -0.00137 -0.00126 1.55625 D187 -0.53284 -0.00008 0.00100 -0.00186 -0.00087 -0.53370 D188 1.64659 0.00006 0.00255 -0.00016 0.00239 1.64898 D189 -0.47344 -0.00008 0.00144 -0.00100 0.00044 -0.47300 D190 -2.56379 -0.00005 0.00233 -0.00149 0.00084 -2.56295 D191 -0.54408 0.00003 0.00147 -0.00092 0.00056 -0.54352 D192 -2.66411 -0.00012 0.00036 -0.00175 -0.00139 -2.66551 D193 1.52872 -0.00008 0.00125 -0.00224 -0.00099 1.52773 D194 -0.63218 0.00000 -0.00181 0.00240 0.00059 -0.63159 D195 -2.69330 0.00001 -0.00092 0.00274 0.00182 -2.69147 D196 1.58541 0.00021 -0.00025 0.00269 0.00245 1.58786 D197 2.44545 -0.00007 0.00086 -0.00676 -0.00589 2.43956 D198 -0.71890 -0.00010 0.00074 -0.00686 -0.00612 -0.72502 D199 -1.76395 0.00004 0.00146 -0.00762 -0.00616 -1.77011 D200 1.35488 0.00001 0.00133 -0.00772 -0.00639 1.34850 D201 0.22081 -0.00006 0.00077 -0.00819 -0.00741 0.21339 D202 -2.94354 -0.00009 0.00064 -0.00829 -0.00765 -2.95119 D203 1.50637 -0.00001 0.01331 -0.01648 -0.00317 1.50320 D204 -0.59788 0.00009 0.01469 -0.01714 -0.00246 -0.60035 D205 -2.67182 0.00000 0.00965 -0.01065 -0.00099 -2.67282 D206 -0.56281 -0.00020 0.00796 -0.01243 -0.00447 -0.56728 D207 -2.66707 -0.00009 0.00934 -0.01309 -0.00377 -2.67083 D208 1.54218 -0.00019 0.00430 -0.00661 -0.00230 1.53988 D209 -2.65508 -0.00010 0.01175 -0.01586 -0.00411 -2.65919 D210 1.52385 0.00001 0.01314 -0.01652 -0.00340 1.52045 D211 -0.55009 -0.00009 0.00809 -0.01004 -0.00193 -0.55202 D212 1.19531 0.00026 -0.00300 0.00479 0.00180 1.19710 D213 -0.89899 0.00005 -0.00820 0.00945 0.00126 -0.89773 D214 -2.95409 0.00033 -0.00644 0.00938 0.00295 -2.95115 D215 0.55934 -0.00004 0.02573 -0.01588 0.00985 0.56919 D216 2.69778 0.00008 0.02647 -0.01671 0.00976 2.70754 D217 -1.53724 -0.00001 0.02727 -0.01745 0.00982 -1.52742 D218 -0.49051 0.00012 -0.00683 0.01163 0.00479 -0.48572 D219 1.54995 -0.00007 -0.00685 0.00906 0.00221 1.55216 D220 -2.71646 -0.00025 -0.00522 0.00627 0.00105 -2.71542 D221 1.59970 0.00022 -0.00604 0.01142 0.00539 1.60509 D222 -2.64303 0.00004 -0.00605 0.00885 0.00282 -2.64021 D223 -0.62626 -0.00015 -0.00443 0.00606 0.00165 -0.62460 D224 -2.56677 0.00005 -0.01158 0.01554 0.00394 -2.56283 D225 -0.52631 -0.00013 -0.01160 0.01297 0.00136 -0.52495 D226 1.49046 -0.00032 -0.00997 0.01018 0.00020 1.49066 D227 2.38945 0.00081 -0.12886 0.19110 0.06219 2.45164 D228 -1.76698 0.00082 -0.12847 0.19173 0.06330 -1.70368 D229 0.34083 0.00057 -0.13531 0.19735 0.06203 0.40286 D230 -1.05618 0.00012 0.00228 -0.00793 -0.00565 -1.06183 D231 1.03109 0.00002 0.00281 -0.00630 -0.00349 1.02760 D232 3.11986 -0.00006 0.00244 -0.00811 -0.00566 3.11420 D233 -3.08304 0.00011 0.00190 -0.00596 -0.00406 -3.08710 D234 -0.99576 0.00001 0.00243 -0.00433 -0.00190 -0.99766 D235 1.09301 -0.00007 0.00206 -0.00613 -0.00407 1.08893 D236 1.16446 -0.00013 0.00192 -0.00661 -0.00469 1.15977 D237 -3.03145 -0.00023 0.00245 -0.00498 -0.00253 -3.03398 D238 -0.94267 -0.00031 0.00208 -0.00679 -0.00471 -0.94738 D239 1.09555 -0.00013 -0.01209 0.00904 -0.00305 1.09250 D240 -1.11296 -0.00016 -0.01036 0.00471 -0.00566 -1.11862 D241 3.11695 -0.00025 -0.01022 0.00547 -0.00475 3.11220 D242 -0.01819 0.00000 0.00168 -0.00200 -0.00032 -0.01851 D243 -3.13729 0.00004 0.00181 -0.00190 -0.00009 -3.13738 Item Value Threshold Converged? Maximum Force 0.001700 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.162267 0.001800 NO RMS Displacement 0.046142 0.001200 NO Predicted change in Energy=-3.720988D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:43:08 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 -7.264860 -0.039819 0.876496 2 6 0 -5.570249 0.292478 -0.748343 3 6 0 -6.343351 1.537288 -1.199893 4 6 0 -7.842987 1.216803 -1.197748 5 6 0 -8.200576 0.515880 0.085637 6 1 0 -6.026474 1.807938 -2.209462 7 1 0 -8.395312 2.166225 -1.268484 8 1 0 -9.233136 0.471924 0.416015 9 1 0 -5.829735 -0.581608 -1.357401 10 8 0 -5.925713 -0.019260 0.613092 11 8 0 -4.209745 0.591002 -0.839732 12 8 0 -6.038669 2.647874 -0.362080 13 1 0 -6.479245 2.509378 0.494128 14 8 0 -8.085749 0.415816 -2.359977 15 1 0 -8.925955 -0.052283 -2.233369 16 6 0 -7.650862 -0.678130 2.189839 17 8 0 -6.952452 -1.737298 2.636500 18 8 0 -8.562202 -0.227524 2.846355 19 6 0 -6.185746 -2.598842 1.775290 20 1 0 -5.132451 -2.316749 1.790670 21 1 0 -6.305790 -3.602919 2.188154 22 1 0 -6.547048 -2.580370 0.745536 23 6 0 -2.284876 -0.874660 -0.583999 24 6 0 -0.803369 0.879943 -1.206999 25 6 0 -1.645146 1.946379 -0.481159 26 6 0 -2.507741 1.325100 0.639639 27 6 0 -3.257407 0.084529 0.103069 28 1 0 -1.584830 -1.255504 0.178605 29 1 0 -2.316924 2.389252 -1.222803 30 1 0 -1.845773 1.006181 1.456141 31 1 0 -3.761656 -0.420790 0.927029 32 1 0 -0.350056 1.288743 -2.113519 33 8 0 -1.551309 -0.231644 -1.627176 34 8 0 0.231057 0.504536 -0.290728 35 8 0 -0.817745 3.000086 -0.020946 36 1 0 -0.126731 2.590962 0.526889 37 8 0 -3.404173 2.249619 1.202427 38 1 0 -4.080275 2.450160 0.524582 39 6 0 -2.985893 -2.100656 -1.165800 40 8 0 -2.235539 -2.714496 -2.085570 41 8 0 -4.067480 -2.502979 -0.783789 42 6 0 -2.802947 -3.908524 -2.657945 43 1 0 -2.981699 -4.656127 -1.880896 44 1 0 -3.745871 -3.677147 -3.159669 45 1 0 -2.062387 -4.263945 -3.373988 46 6 0 2.625038 0.558389 -0.694213 47 6 0 3.643591 -0.850778 0.914911 48 6 0 2.889978 -1.995443 0.185454 49 6 0 1.428753 -1.596806 -0.042635 50 6 0 1.324423 -0.253870 -0.838081 51 1 0 3.359678 0.148738 -1.397220 52 1 0 2.908179 -2.870119 0.849386 53 1 0 0.935793 -2.385726 -0.624911 54 1 0 1.135830 -0.456493 -1.894042 55 1 0 3.558812 -0.964555 1.997918 56 8 0 3.106365 0.440969 0.644040 57 8 0 4.993704 -0.896934 0.510769 58 8 0 3.458190 -2.307852 -1.071026 59 1 0 4.348468 -2.660277 -0.892512 60 8 0 0.819433 -1.495035 1.237232 61 1 0 0.346082 -0.644606 1.241764 62 6 0 2.383474 2.008271 -1.088737 63 8 0 2.600287 2.883851 -0.098104 64 8 0 2.016481 2.303465 -2.206008 65 6 0 2.303070 4.262110 -0.425240 66 1 0 2.857374 4.568944 -1.315064 67 1 0 1.230033 4.368169 -0.598523 68 1 0 2.615548 4.835962 0.447304 69 6 0 7.288670 -1.413824 1.043168 70 6 0 7.531826 0.491977 -0.418378 71 6 0 6.788882 1.467907 0.521407 72 6 0 6.267970 0.762031 1.790379 73 6 0 5.989805 -0.727258 1.521430 74 1 0 7.828733 -1.776728 1.925765 75 1 0 5.942778 1.895103 -0.030403 76 1 0 7.075166 0.819209 2.528991 77 1 0 5.648550 -1.207662 2.445624 78 1 0 6.823055 -0.011711 -1.085261 79 8 0 8.196336 -0.521662 0.389314 80 8 0 8.480373 1.124440 -1.181886 81 1 0 8.818458 1.852627 -0.622063 82 8 0 7.717622 2.498736 0.878616 83 1 0 7.249413 3.345107 0.889952 84 8 0 5.166742 1.436962 2.364258 85 1 0 4.430887 1.430514 1.720074 86 6 0 7.019197 -2.641153 0.141944 87 8 0 7.861947 -2.734459 -0.893974 88 8 0 6.150766 -3.457200 0.356631 89 1 0 8.462350 -1.956969 -0.835937 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1295374 0.0229436 0.0215949 Leave Link 202 at Sat Mar 29 18:43:08 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 7769.9974174752 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 Sat Mar 29 18:43:08 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= 1.03D-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= 705 705 705 705 705 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:43:11 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 Sat Mar 29 18:43:11 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= -0.000814 0.000864 0.000865 Rot= 1.000000 0.000380 -0.000142 0.000167 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= -2856.86992989377 Leave Link 401 at Sat Mar 29 18:43:16 2014, MaxMem= 1048576000 cpu: 43.3 (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= 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= -2856.96439482074 DIIS: error= 8.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96439482074 IErMin= 1 ErrMin= 8.82D-04 ErrMax= 8.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-03 BMatP= 3.91D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.392 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=8.51D-03 OVMax= 8.96D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.32D-04 CP: 1.00D+00 E= -2856.97142394338 Delta-E= -0.007029122638 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97142394338 IErMin= 2 ErrMin= 1.81D-04 ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-05 BMatP= 3.91D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: -0.549D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.548D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.64D-05 MaxDP=2.49D-03 DE=-7.03D-03 OVMax= 3.16D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.48D-05 CP: 1.00D+00 1.07D+00 E= -2856.97139235508 Delta-E= 0.000031588301 Rises=F Damp=F DIIS: error= 4.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97142394338 IErMin= 2 ErrMin= 1.81D-04 ErrMax= 4.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 7.75D-05 IDIUse=3 WtCom= 3.27D-01 WtEn= 6.73D-01 Coeff-Com: -0.487D-01 0.672D+00 0.377D+00 Coeff-En: 0.000D+00 0.585D+00 0.415D+00 Coeff: -0.159D-01 0.613D+00 0.403D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=2.43D-03 DE= 3.16D-05 OVMax= 3.07D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 8.27D-06 CP: 1.00D+00 1.08D+00 4.18D-01 E= -2856.97151417789 Delta-E= -0.000121822815 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97151417789 IErMin= 4 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 7.75D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: -0.187D-01 0.212D+00 0.258D+00 0.548D+00 Coeff-En: 0.000D+00 0.000D+00 0.900D-01 0.910D+00 Coeff: -0.187D-01 0.212D+00 0.258D+00 0.549D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=8.10D-04 DE=-1.22D-04 OVMax= 9.92D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97141146415 Delta-E= 0.000102713742 Rises=F Damp=F DIIS: error= 8.74D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97141146415 IErMin= 1 ErrMin= 8.74D-05 ErrMax= 8.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-06 BMatP= 8.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=8.10D-04 DE= 1.03D-04 OVMax= 6.04D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -2856.97141483825 Delta-E= -0.000003374103 Rises=F Damp=F DIIS: error= 7.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97141483825 IErMin= 2 ErrMin= 7.76D-05 ErrMax= 7.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-06 BMatP= 8.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D+00 0.578D+00 Coeff: 0.422D+00 0.578D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=5.93D-04 DE=-3.37D-06 OVMax= 7.84D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.94D-06 CP: 1.00D+00 9.81D-01 E= -2856.97141638027 Delta-E= -0.000001542014 Rises=F Damp=F DIIS: error= 7.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97141638027 IErMin= 3 ErrMin= 7.20D-05 ErrMax= 7.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-06 BMatP= 5.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-01 0.435D+00 0.545D+00 Coeff: 0.200D-01 0.435D+00 0.545D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=3.46D-04 DE=-1.54D-06 OVMax= 4.53D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.53D-07 CP: 1.00D+00 9.97D-01 5.68D-01 E= -2856.97141866699 Delta-E= -0.000002286721 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97141866699 IErMin= 4 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 3.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-02 0.262D+00 0.360D+00 0.384D+00 Coeff: -0.565D-02 0.262D+00 0.360D+00 0.384D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.15D-07 MaxDP=6.24D-05 DE=-2.29D-06 OVMax= 7.85D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 1.00D+00 9.99D-01 5.81D-01 4.23D-01 E= -2856.97141885734 Delta-E= -0.000000190352 Rises=F Damp=F DIIS: error= 7.03D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97141885734 IErMin= 5 ErrMin= 7.03D-07 ErrMax= 7.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-02 0.121D+00 0.168D+00 0.188D+00 0.527D+00 Coeff: -0.309D-02 0.121D+00 0.168D+00 0.188D+00 0.527D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.43D-08 MaxDP=3.74D-06 DE=-1.90D-07 OVMax= 4.07D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.78D-08 CP: 1.00D+00 9.99D-01 5.80D-01 4.19D-01 8.22D-01 E= -2856.97141885826 Delta-E= -0.000000000924 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97141885826 IErMin= 6 ErrMin= 3.75D-07 ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.743D-03 0.243D-01 0.339D-01 0.411D-01 0.264D+00 0.637D+00 Coeff: -0.743D-03 0.243D-01 0.339D-01 0.411D-01 0.264D+00 0.637D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=2.18D-06 DE=-9.24D-10 OVMax= 2.75D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 9.99D-01 5.80D-01 4.22D-01 8.60D-01 CP: 8.09D-01 E= -2856.97141885843 Delta-E= -0.000000000166 Rises=F Damp=F DIIS: error= 3.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97141885843 IErMin= 7 ErrMin= 3.37D-07 ErrMax= 3.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-11 BMatP= 1.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.717D-04-0.606D-03-0.679D-03 0.134D-02 0.103D+00 0.425D+00 Coeff-Com: 0.472D+00 Coeff: -0.717D-04-0.606D-03-0.679D-03 0.134D-02 0.103D+00 0.425D+00 Coeff: 0.472D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.18D-09 MaxDP=1.16D-06 DE=-1.66D-10 OVMax= 1.71D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.57D-09 CP: 1.00D+00 9.99D-01 5.80D-01 4.22D-01 8.71D-01 CP: 8.54D-01 6.05D-01 E= -2856.97141885864 Delta-E= -0.000000000215 Rises=F Damp=F DIIS: error= 9.01D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97141885864 IErMin= 8 ErrMin= 9.01D-08 ErrMax= 9.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-12 BMatP= 5.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D-04-0.332D-02-0.454D-02-0.416D-02 0.301D-01 0.181D+00 Coeff-Com: 0.288D+00 0.512D+00 Coeff: 0.432D-04-0.332D-02-0.454D-02-0.416D-02 0.301D-01 0.181D+00 Coeff: 0.288D+00 0.512D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.87D-09 MaxDP=2.51D-07 DE=-2.15D-10 OVMax= 5.01D-07 SCF Done: E(RB3LYP) = -2856.97141886 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0086 KE= 2.832492687182D+03 PE=-2.223226635900D+04 EE= 8.772804835484D+03 Leave Link 502 at Sat Mar 29 18:46:28 2014, MaxMem= 1048576000 cpu: 1520.8 (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 Sat Mar 29 18:46:28 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 Sat Mar 29 18:46:28 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 Sat Mar 29 18:47:23 2014, MaxMem= 1048576000 cpu: 435.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.70521727D-01-7.65852070D-02-8.65312519D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167857 0.000325977 -0.000444627 2 6 0.000713870 -0.000130352 -0.000416918 3 6 0.000177968 0.000131685 0.000536020 4 6 -0.000326264 0.000279174 0.000136352 5 6 -0.000124861 -0.000225411 -0.000021535 6 1 0.000192846 0.000016315 0.000233526 7 1 0.000053575 -0.000270802 -0.000023729 8 1 0.000095408 0.000112457 0.000007432 9 1 -0.000023207 0.000137872 -0.000113616 10 8 -0.000383484 -0.000812031 0.000750974 11 8 -0.001320679 -0.000072050 0.000379128 12 8 -0.000247685 0.000264647 -0.000817337 13 1 0.000455789 -0.000290461 0.000176915 14 8 0.000152806 -0.000182464 -0.000377938 15 1 -0.000061017 0.000157214 0.000024714 16 6 0.001149905 0.000548585 0.000754756 17 8 -0.001353909 -0.000468768 0.000683180 18 8 0.000309059 -0.000537383 -0.000409854 19 6 0.000870197 0.000521392 -0.000130422 20 1 -0.000271488 0.000257746 -0.000388884 21 1 -0.000266241 0.000204063 -0.000032719 22 1 -0.000103268 0.000040393 -0.000095177 23 6 0.000177082 -0.000451494 -0.000032714 24 6 -0.000006181 0.000030322 0.001203805 25 6 -0.000075090 0.000058694 -0.000686952 26 6 -0.000091775 -0.000112950 -0.000341447 27 6 0.000772034 -0.000032356 0.000315525 28 1 -0.000328889 -0.000075509 -0.000170500 29 1 0.000033851 -0.000039858 0.000055639 30 1 -0.000228833 -0.000063168 -0.000083624 31 1 -0.000090852 0.000385785 -0.000183259 32 1 -0.000004437 -0.000138901 0.000331489 33 8 -0.000780107 -0.000558181 -0.000200327 34 8 0.000718581 0.000701906 -0.000528179 35 8 0.000351828 -0.000124525 0.000427566 36 1 -0.000323591 -0.000156422 0.000278158 37 8 -0.000181831 0.000432312 -0.000008805 38 1 -0.000159780 -0.000256411 0.000041918 39 6 0.000825394 -0.000017247 -0.000058089 40 8 -0.000398582 0.000136686 -0.000022340 41 8 0.000142180 0.000194280 -0.000256774 42 6 0.000041530 -0.000057181 -0.000021881 43 1 0.000013863 0.000030157 -0.000070851 44 1 0.000063785 -0.000057342 0.000036797 45 1 -0.000127467 -0.000036011 0.000046341 46 6 0.000218944 -0.000510300 -0.000372369 47 6 0.000773300 0.000180394 0.000153369 48 6 0.000079224 -0.000032748 -0.000472064 49 6 0.000061081 -0.000214673 -0.000876433 50 6 -0.000578419 -0.000235210 0.000024653 51 1 0.000315654 0.000017257 0.000063570 52 1 -0.000266829 0.000153778 -0.000021661 53 1 0.000291093 0.000018967 0.000199437 54 1 0.000146943 -0.000005823 0.000147372 55 1 0.000090020 0.000152796 -0.000173436 56 8 -0.000261952 0.000320907 0.000031800 57 8 -0.000320795 -0.000124029 0.000162505 58 8 -0.000361282 0.000177747 -0.000053782 59 1 0.000058081 0.000101899 -0.000015992 60 8 -0.000828909 0.000445352 0.000330169 61 1 0.000430375 -0.000163669 0.000227505 62 6 -0.000082513 -0.000087807 0.000596397 63 8 0.000230698 -0.000510682 -0.000231588 64 8 0.000305878 -0.000215222 -0.000301717 65 6 0.000029621 0.000614638 0.000254448 66 1 -0.000224585 0.000036785 0.000100083 67 1 0.000113010 0.000193010 -0.000533108 68 1 -0.000018359 -0.000078596 -0.000084781 69 6 0.000262757 -0.000042219 0.000116584 70 6 0.000133968 0.000122679 0.000439303 71 6 0.000212756 0.000443560 0.000433668 72 6 -0.000332680 -0.000086985 0.000255141 73 6 -0.000344442 0.000234249 0.000117374 74 1 -0.000087122 -0.000003873 -0.000184348 75 1 0.000097328 -0.000154619 -0.000300802 76 1 -0.000022520 -0.000013875 -0.000101520 77 1 0.000121718 0.000136419 0.000000847 78 1 0.000133640 0.000059078 -0.000072119 79 8 -0.000092141 -0.000081306 0.000055569 80 8 -0.000088552 -0.000186143 0.000087449 81 1 -0.000282961 -0.000020899 -0.000314840 82 8 0.000064683 -0.000057432 -0.001526974 83 1 -0.000154581 -0.000121167 0.001278484 84 8 0.000590490 0.000197245 -0.000148122 85 1 -0.000350451 -0.000498220 0.000165291 86 6 -0.000120297 -0.000400041 -0.000143479 87 8 -0.000081388 0.000222083 0.000075403 88 8 0.000057184 0.000263779 0.000089278 89 1 0.000218154 -0.000047469 0.000041698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001526974 RMS 0.000357971 Leave Link 716 at Sat Mar 29 18:47:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002992119 RMS 0.000328241 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 = .32824D-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 DE= -2.72D-04 DEPred=-3.72D-04 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 3.1759D+00 6.3676D-01 Trust test= 7.30D-01 RLast= 2.12D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 0 1 0 -1 0 0 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00088 0.00255 0.00337 0.00421 0.00472 Eigenvalues --- 0.00520 0.00531 0.00555 0.00614 0.00661 Eigenvalues --- 0.00768 0.00882 0.01001 0.01065 0.01104 Eigenvalues --- 0.01272 0.01276 0.01317 0.01343 0.01386 Eigenvalues --- 0.01396 0.01420 0.01434 0.01498 0.01517 Eigenvalues --- 0.01529 0.01548 0.01567 0.01594 0.01629 Eigenvalues --- 0.01727 0.01824 0.01835 0.01935 0.02043 Eigenvalues --- 0.02198 0.02241 0.02319 0.02400 0.02723 Eigenvalues --- 0.02826 0.03051 0.03147 0.03221 0.03365 Eigenvalues --- 0.03620 0.03695 0.04029 0.04303 0.04339 Eigenvalues --- 0.04382 0.04468 0.04510 0.04543 0.04611 Eigenvalues --- 0.04743 0.04870 0.04924 0.04946 0.05005 Eigenvalues --- 0.05068 0.05092 0.05159 0.05229 0.05317 Eigenvalues --- 0.05430 0.05447 0.05491 0.05637 0.05853 Eigenvalues --- 0.05912 0.05993 0.06040 0.06158 0.06285 Eigenvalues --- 0.06366 0.06500 0.06635 0.06673 0.06803 Eigenvalues --- 0.06858 0.06914 0.07068 0.07103 0.07153 Eigenvalues --- 0.07199 0.07359 0.07490 0.07501 0.07658 Eigenvalues --- 0.08075 0.08237 0.08603 0.08706 0.09427 Eigenvalues --- 0.09520 0.09579 0.09687 0.10064 0.10232 Eigenvalues --- 0.10338 0.10521 0.10698 0.10753 0.10825 Eigenvalues --- 0.11346 0.11566 0.11655 0.12106 0.12834 Eigenvalues --- 0.13407 0.14537 0.15322 0.15396 0.15652 Eigenvalues --- 0.15853 0.15893 0.15962 0.15967 0.15992 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16010 0.16025 0.16026 0.16047 Eigenvalues --- 0.16120 0.16200 0.16249 0.16435 0.16773 Eigenvalues --- 0.16885 0.17018 0.17288 0.17490 0.17918 Eigenvalues --- 0.18550 0.19197 0.19361 0.19413 0.19637 Eigenvalues --- 0.20083 0.20200 0.20367 0.20559 0.21120 Eigenvalues --- 0.21477 0.21727 0.23013 0.23602 0.24008 Eigenvalues --- 0.24641 0.24801 0.24989 0.24996 0.25010 Eigenvalues --- 0.25021 0.25225 0.25391 0.25466 0.25805 Eigenvalues --- 0.26162 0.26213 0.26530 0.26732 0.27290 Eigenvalues --- 0.27393 0.27476 0.27554 0.27741 0.27943 Eigenvalues --- 0.28002 0.28197 0.28336 0.29045 0.29892 Eigenvalues --- 0.30206 0.30387 0.30537 0.30614 0.30679 Eigenvalues --- 0.30723 0.30746 0.30767 0.30844 0.30863 Eigenvalues --- 0.30895 0.31001 0.31029 0.31079 0.31128 Eigenvalues --- 0.31146 0.31162 0.31264 0.31521 0.31556 Eigenvalues --- 0.31650 0.31695 0.31775 0.31852 0.31881 Eigenvalues --- 0.31938 0.31947 0.31990 0.32068 0.32402 Eigenvalues --- 0.32619 0.33696 0.34911 0.35296 0.36553 Eigenvalues --- 0.37554 0.38335 0.38524 0.40005 0.40188 Eigenvalues --- 0.40655 0.40779 0.40847 0.41335 0.41577 Eigenvalues --- 0.41900 0.42099 0.42266 0.42498 0.42689 Eigenvalues --- 0.42928 0.43515 0.43601 0.44137 0.44386 Eigenvalues --- 0.44605 0.44643 0.44980 0.45601 0.46307 Eigenvalues --- 0.47046 0.50670 0.52112 0.52747 0.53143 Eigenvalues --- 0.53193 0.53294 0.53410 0.53760 0.53782 Eigenvalues --- 0.53803 0.53924 0.54033 0.54158 0.54380 Eigenvalues --- 0.54530 0.57396 0.88475 0.89891 0.90554 Eigenvalues --- 0.91627 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.45074804D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.88D-04 SmlDif= 1.00D-05 RMS Error= 0.1466793524D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.83132 0.40876 -0.42534 0.06068 0.12458 Iteration 1 RMS(Cart)= 0.06757564 RMS(Int)= 0.00293746 Iteration 2 RMS(Cart)= 0.00404723 RMS(Int)= 0.00005989 Iteration 3 RMS(Cart)= 0.00006207 RMS(Int)= 0.00000963 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000963 ITry= 1 IFail=0 DXMaxC= 3.60D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54224 0.00006 -0.00033 -0.00056 -0.00089 2.54135 R2 2.57940 -0.00024 0.00019 0.00186 0.00205 2.58145 R3 2.85424 0.00000 -0.00055 -0.00025 -0.00080 2.85344 R4 2.89759 -0.00013 0.00001 0.00142 0.00143 2.89903 R5 2.07208 -0.00004 -0.00057 0.00151 0.00094 2.07303 R6 2.72346 0.00052 0.00123 -0.00276 -0.00152 2.72194 R7 2.63780 -0.00083 -0.00213 0.00255 0.00041 2.63822 R8 2.89790 0.00023 0.00044 -0.00032 0.00012 2.89802 R9 2.06395 -0.00016 -0.00028 -0.00102 -0.00131 2.06264 R10 2.69123 -0.00035 -0.00089 0.00263 0.00174 2.69297 R11 2.84480 0.00016 0.00012 -0.00050 -0.00038 2.84442 R12 2.07996 -0.00026 -0.00030 -0.00015 -0.00045 2.07951 R13 2.70653 0.00028 0.00060 -0.00109 -0.00049 2.70604 R14 2.05038 -0.00009 -0.00005 -0.00007 -0.00012 2.05026 R15 2.70722 0.00005 0.00062 0.00126 0.00188 2.70910 R16 1.83837 -0.00001 -0.00008 0.00020 0.00012 1.83848 R17 1.83322 -0.00002 0.00007 0.00001 0.00008 1.83330 R18 2.54175 -0.00100 0.00044 -0.00011 0.00033 2.54208 R19 2.28696 -0.00066 -0.00004 -0.00059 -0.00063 2.28633 R20 2.72001 -0.00009 0.00042 0.00090 0.00132 2.72133 R21 2.06079 -0.00020 -0.00033 -0.00236 -0.00269 2.05811 R22 2.06408 -0.00017 -0.00053 -0.00083 -0.00137 2.06271 R23 2.06255 0.00013 0.00073 0.00154 0.00228 2.06483 R24 2.88944 0.00048 -0.00112 -0.00059 -0.00172 2.88772 R25 2.08442 -0.00030 -0.00011 -0.00030 -0.00041 2.08401 R26 2.69894 -0.00026 0.00008 0.00047 0.00054 2.69949 R27 2.88639 -0.00028 -0.00035 0.00034 -0.00001 2.88638 R28 2.91086 -0.00005 -0.00003 -0.00069 -0.00071 2.91015 R29 2.06525 -0.00033 -0.00024 -0.00174 -0.00198 2.06326 R30 2.65343 0.00097 0.00092 0.00121 0.00214 2.65556 R31 2.70602 -0.00026 -0.00111 -0.00071 -0.00182 2.70420 R32 2.91915 -0.00003 0.00006 0.00055 0.00061 2.91976 R33 2.06790 -0.00008 -0.00026 -0.00083 -0.00110 2.06680 R34 2.67694 0.00004 -0.00009 -0.00026 -0.00035 2.67659 R35 2.92079 -0.00038 -0.00093 -0.00097 -0.00191 2.91888 R36 2.07576 -0.00018 -0.00032 0.00006 -0.00026 2.07550 R37 2.65576 0.00035 0.00066 -0.00137 -0.00071 2.65505 R38 2.06017 -0.00028 0.00041 -0.00154 -0.00113 2.05904 R39 2.71899 0.00017 -0.00108 -0.00102 -0.00209 2.71690 R40 1.83703 -0.00001 -0.00007 -0.00025 -0.00032 1.83671 R41 1.84846 0.00003 -0.00027 0.00170 0.00143 1.84989 R42 2.52532 -0.00020 -0.00011 0.00109 0.00098 2.52630 R43 2.29711 -0.00027 0.00017 -0.00086 -0.00069 2.29642 R44 2.72230 0.00010 -0.00002 -0.00041 -0.00043 2.72187 R45 2.06549 -0.00008 -0.00026 -0.00040 -0.00066 2.06483 R46 2.06523 -0.00008 -0.00028 -0.00048 -0.00076 2.06447 R47 2.05926 -0.00010 -0.00031 -0.00059 -0.00089 2.05836 R48 2.91046 0.00055 -0.00122 -0.00195 -0.00317 2.90729 R49 2.07158 0.00016 -0.00018 0.00045 0.00027 2.07185 R50 2.69668 0.00009 0.00062 0.00069 0.00133 2.69800 R51 2.87596 -0.00005 -0.00017 -0.00083 -0.00101 2.87496 R52 2.93382 0.00036 0.00017 0.00001 0.00016 2.93398 R53 2.06408 -0.00020 -0.00004 -0.00020 -0.00025 2.06383 R54 2.69284 -0.00006 0.00034 -0.00143 -0.00110 2.69174 R55 2.66462 -0.00052 -0.00044 0.00036 -0.00008 2.66454 R56 2.89450 -0.00025 0.00067 -0.00088 -0.00021 2.89429 R57 2.07543 -0.00014 -0.00034 -0.00089 -0.00123 2.07420 R58 2.67195 -0.00012 0.00004 0.00022 0.00026 2.67221 R59 2.95614 -0.00062 0.00077 0.00044 0.00122 2.95735 R60 2.07392 -0.00025 -0.00080 -0.00004 -0.00084 2.07309 R61 2.68560 0.00069 0.00012 -0.00351 -0.00339 2.68221 R62 2.06290 -0.00017 -0.00031 -0.00098 -0.00129 2.06161 R63 2.70068 0.00021 -0.00017 -0.00113 -0.00130 2.69939 R64 1.84058 0.00001 -0.00018 -0.00027 -0.00045 1.84013 R65 1.83927 -0.00035 -0.00046 -0.00114 -0.00159 1.83767 R66 2.53181 -0.00016 -0.00062 -0.00226 -0.00288 2.52893 R67 2.29126 0.00013 -0.00019 -0.00008 -0.00027 2.29100 R68 2.73518 0.00081 0.00000 0.00020 0.00020 2.73538 R69 2.06421 -0.00019 -0.00028 -0.00071 -0.00099 2.06322 R70 2.06377 -0.00001 -0.00031 -0.00085 -0.00116 2.06262 R71 2.05996 -0.00011 -0.00030 -0.00031 -0.00061 2.05935 R72 2.91971 0.00005 -0.00040 0.00172 0.00132 2.92103 R73 2.07211 -0.00019 -0.00037 -0.00100 -0.00137 2.07074 R74 2.70392 -0.00004 0.00032 0.00112 0.00144 2.70536 R75 2.92215 -0.00008 0.00006 0.00059 0.00064 2.92279 R76 2.91998 -0.00002 0.00028 -0.00607 -0.00578 2.91420 R77 2.07077 -0.00007 -0.00041 -0.00056 -0.00097 2.06981 R78 2.75239 0.00017 -0.00058 0.00048 -0.00011 2.75229 R79 2.59292 -0.00023 0.00089 -0.00018 0.00072 2.59363 R80 2.91527 -0.00005 0.00016 0.00191 0.00207 2.91734 R81 2.07258 0.00002 -0.00013 0.00132 0.00119 2.07377 R82 2.70750 -0.00025 -0.00074 -0.00429 -0.00503 2.70247 R83 2.90778 -0.00043 -0.00025 -0.00108 -0.00133 2.90645 R84 2.07042 -0.00009 -0.00035 -0.00077 -0.00112 2.06931 R85 2.67085 -0.00032 -0.00004 0.00211 0.00207 2.67292 R86 2.07128 -0.00010 -0.00032 -0.00042 -0.00074 2.07054 R87 1.84958 -0.00029 -0.00032 -0.00185 -0.00217 1.84741 R88 1.82796 -0.00002 0.00040 0.00084 0.00124 1.82919 R89 1.84817 0.00016 -0.00013 0.00083 0.00069 1.84886 R90 2.52974 -0.00001 -0.00019 -0.00084 -0.00103 2.52870 R91 2.28821 -0.00020 -0.00029 -0.00024 -0.00054 2.28767 R92 1.85957 0.00010 -0.00017 0.00013 -0.00005 1.85953 A1 2.16848 0.00022 0.00048 0.00066 0.00113 2.16961 A2 2.10364 0.00064 0.00111 0.00177 0.00286 2.10650 A3 2.00964 -0.00084 -0.00156 -0.00279 -0.00436 2.00528 A4 1.94364 0.00005 0.00100 -0.00393 -0.00293 1.94071 A5 1.90650 0.00000 0.00045 -0.00050 -0.00007 1.90644 A6 1.87394 -0.00082 0.00198 0.00335 0.00532 1.87926 A7 1.86912 0.00006 -0.00199 -0.00012 -0.00211 1.86701 A8 1.94418 0.00045 0.00192 -0.00833 -0.00640 1.93778 A9 1.92677 0.00025 -0.00344 0.00976 0.00629 1.93306 A10 1.89968 -0.00006 -0.00034 0.00369 0.00336 1.90304 A11 1.90403 0.00000 -0.00044 0.00087 0.00043 1.90447 A12 1.93048 -0.00001 0.00112 -0.00160 -0.00049 1.92999 A13 1.91432 0.00004 -0.00149 -0.00183 -0.00332 1.91099 A14 1.95128 0.00025 0.00083 -0.00035 0.00048 1.95176 A15 1.86343 -0.00023 0.00027 -0.00088 -0.00061 1.86281 A16 1.90794 0.00000 0.00083 -0.00120 -0.00038 1.90756 A17 1.88638 0.00005 -0.00057 0.00033 -0.00024 1.88614 A18 1.85615 -0.00013 -0.00039 -0.00089 -0.00128 1.85487 A19 1.91475 -0.00003 0.00023 -0.00038 -0.00014 1.91461 A20 1.97267 0.00017 -0.00055 0.00158 0.00103 1.97370 A21 1.92325 -0.00006 0.00043 0.00049 0.00091 1.92416 A22 2.12737 -0.00010 -0.00020 -0.00013 -0.00033 2.12704 A23 2.05577 0.00007 0.00047 0.00070 0.00117 2.05694 A24 2.09960 0.00003 -0.00028 -0.00055 -0.00083 2.09876 A25 2.01256 -0.00014 -0.00080 0.00253 0.00174 2.01430 A26 2.12849 0.00071 -0.00222 0.00500 0.00278 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0.98596 -0.00020 0.00778 0.01984 0.02762 1.01358 D136 -0.05510 -0.00009 0.00636 0.01508 0.02143 -0.03367 D137 3.09734 -0.00048 0.00787 0.01744 0.02530 3.12264 D138 1.54901 -0.00004 0.00389 0.00666 0.01053 1.55954 D139 -0.50058 0.00005 0.00411 0.00590 0.01000 -0.49058 D140 -2.63134 -0.00019 0.00397 0.00712 0.01108 -2.62026 D141 -0.49632 -0.00013 0.00534 0.00535 0.01069 -0.48562 D142 -2.54591 -0.00004 0.00557 0.00459 0.01016 -2.53575 D143 1.60651 -0.00028 0.00543 0.00582 0.01124 1.61776 D144 -2.61767 0.00009 0.00349 0.00637 0.00986 -2.60782 D145 1.61592 0.00019 0.00371 0.00561 0.00932 1.62524 D146 -0.51485 -0.00005 0.00357 0.00684 0.01041 -0.50444 D147 -0.61405 -0.00012 -0.00571 -0.00487 -0.01061 -0.62466 D148 -2.71854 -0.00011 -0.00437 -0.00572 -0.01010 -2.72864 D149 1.48934 0.00007 -0.00342 -0.00542 -0.00885 1.48049 D150 -2.38971 0.00009 -0.00191 -0.00585 -0.00777 -2.39748 D151 -0.27568 0.00029 -0.00208 -0.00602 -0.00810 -0.28377 D152 1.73261 0.00027 -0.00282 -0.00585 -0.00866 1.72395 D153 0.98345 0.00017 -0.00045 -0.00163 -0.00210 0.98135 D154 3.06773 0.00008 0.00094 -0.00242 -0.00149 3.06624 D155 -1.14890 0.00019 -0.00191 -0.00240 -0.00431 -1.15321 D156 3.02125 0.00009 -0.00038 -0.00156 -0.00194 3.01931 D157 -1.17765 0.00001 0.00102 -0.00236 -0.00134 -1.17899 D158 0.88891 0.00012 -0.00183 -0.00233 -0.00416 0.88475 D159 -1.16818 0.00009 -0.00098 -0.00224 -0.00323 -1.17141 D160 0.91610 0.00001 0.00042 -0.00304 -0.00263 0.91347 D161 2.98266 0.00012 -0.00243 -0.00301 -0.00545 2.97721 D162 1.13602 -0.00014 0.00030 0.00612 0.00644 1.14245 D163 -3.02466 0.00010 0.00032 0.00601 0.00632 -3.01834 D164 -0.95885 -0.00017 -0.00022 0.00673 0.00650 -0.95234 D165 -2.46905 -0.00022 -0.00181 -0.00587 -0.00769 -2.47674 D166 -0.38661 0.00009 -0.00305 -0.00176 -0.00481 -0.39142 D167 1.72656 -0.00018 -0.00398 -0.00428 -0.00826 1.71830 D168 1.72794 -0.00005 -0.00195 -0.00585 -0.00780 1.72013 D169 -2.47281 0.00026 -0.00318 -0.00174 -0.00493 -2.47773 D170 -0.35964 -0.00001 -0.00412 -0.00425 -0.00837 -0.36801 D171 -0.38298 -0.00012 0.00100 -0.00519 -0.00420 -0.38718 D172 1.69946 0.00020 -0.00024 -0.00107 -0.00132 1.69814 D173 -2.47056 -0.00007 -0.00117 -0.00359 -0.00476 -2.47532 D174 2.29642 -0.00030 -0.03115 0.03480 0.00364 2.30007 D175 0.16751 -0.00011 -0.03324 0.03324 0.00000 0.16751 D176 -1.93144 -0.00022 -0.03269 0.03474 0.00205 -1.92939 D177 2.70463 0.00055 0.00771 0.00388 0.01160 2.71623 D178 -1.47791 0.00056 0.00948 0.00145 0.01093 -1.46699 D179 0.63289 0.00048 0.00714 0.00313 0.01028 0.64316 D180 -3.08203 -0.00066 0.00068 0.00128 0.00196 -3.08007 D181 0.04826 -0.00026 -0.00089 -0.00120 -0.00209 0.04617 D182 -0.96625 -0.00016 -0.00443 -0.01292 -0.01736 -0.98360 D183 1.14671 -0.00047 -0.00477 -0.01285 -0.01762 1.12909 D184 -3.05683 -0.00012 -0.00458 -0.01204 -0.01662 -3.07346 D185 -2.60496 -0.00006 0.00440 -0.00681 -0.00241 -2.60737 D186 1.55625 -0.00001 0.00428 -0.00560 -0.00132 1.55493 D187 -0.53370 0.00014 0.00413 -0.00522 -0.00109 -0.53479 D188 1.64898 -0.00012 0.00476 -0.00686 -0.00209 1.64689 D189 -0.47300 -0.00008 0.00464 -0.00564 -0.00100 -0.47400 D190 -2.56295 0.00008 0.00449 -0.00527 -0.00077 -2.56372 D191 -0.54352 -0.00005 0.00394 -0.00659 -0.00265 -0.54617 D192 -2.66551 0.00000 0.00382 -0.00538 -0.00155 -2.66706 D193 1.52773 0.00015 0.00368 -0.00500 -0.00132 1.52641 D194 -0.63159 -0.00001 -0.00294 0.00358 0.00064 -0.63095 D195 -2.69147 -0.00003 -0.00206 0.00357 0.00151 -2.68997 D196 1.58786 -0.00003 -0.00253 0.00333 0.00080 1.58866 D197 2.43956 0.00002 0.00067 -0.00208 -0.00140 2.43815 D198 -0.72502 0.00004 0.00725 -0.00006 0.00718 -0.71784 D199 -1.77011 0.00005 -0.00024 -0.00193 -0.00217 -1.77228 D200 1.34850 0.00007 0.00633 0.00009 0.00642 1.35492 D201 0.21339 0.00012 0.00032 -0.00173 -0.00141 0.21199 D202 -2.95119 0.00015 0.00690 0.00029 0.00718 -2.94401 D203 1.50320 -0.00007 0.00972 -0.02348 -0.01376 1.48944 D204 -0.60035 0.00008 0.00997 -0.02338 -0.01342 -0.61377 D205 -2.67282 -0.00004 0.00923 -0.01687 -0.00764 -2.68046 D206 -0.56728 -0.00006 0.00740 -0.01786 -0.01046 -0.57775 D207 -2.67083 0.00009 0.00765 -0.01776 -0.01012 -2.68095 D208 1.53988 -0.00003 0.00690 -0.01125 -0.00435 1.53553 D209 -2.65919 -0.00027 0.00867 -0.02357 -0.01490 -2.67409 D210 1.52045 -0.00012 0.00892 -0.02347 -0.01456 1.50589 D211 -0.55202 -0.00024 0.00817 -0.01696 -0.00878 -0.56081 D212 1.19710 0.00005 -0.00371 0.00998 0.00628 1.20338 D213 -0.89773 -0.00004 -0.00561 0.01612 0.01051 -0.88722 D214 -2.95115 0.00026 -0.00497 0.01677 0.01180 -2.93935 D215 0.56919 -0.00014 0.01600 -0.02780 -0.01179 0.55740 D216 2.70754 -0.00012 0.01556 -0.02898 -0.01342 2.69412 D217 -1.52742 -0.00028 0.01593 -0.03007 -0.01413 -1.54155 D218 -0.48572 -0.00004 -0.00463 0.01251 0.00788 -0.47785 D219 1.55216 0.00011 -0.00457 0.00981 0.00524 1.55740 D220 -2.71542 0.00016 -0.00338 0.00724 0.00386 -2.71155 D221 1.60509 -0.00014 -0.00426 0.01203 0.00777 1.61286 D222 -2.64021 0.00001 -0.00420 0.00932 0.00513 -2.63508 D223 -0.62460 0.00006 -0.00301 0.00676 0.00375 -0.62085 D224 -2.56283 -0.00008 -0.00673 0.01829 0.01156 -2.55127 D225 -0.52495 0.00007 -0.00666 0.01559 0.00892 -0.51603 D226 1.49066 0.00013 -0.00548 0.01303 0.00755 1.49820 D227 2.45164 0.00077 -0.05261 0.27825 0.22563 2.67727 D228 -1.70368 0.00076 -0.05138 0.27678 0.22541 -1.47826 D229 0.40286 0.00071 -0.05398 0.28428 0.23029 0.63315 D230 -1.06183 0.00036 -0.00323 -0.00168 -0.00491 -1.06674 D231 1.02760 0.00016 -0.00129 -0.00160 -0.00288 1.02472 D232 3.11420 0.00016 -0.00062 -0.00309 -0.00370 3.11050 D233 -3.08710 0.00028 -0.00318 0.00114 -0.00204 -3.08914 D234 -0.99766 0.00008 -0.00124 0.00123 -0.00001 -0.99768 D235 1.08893 0.00009 -0.00057 -0.00026 -0.00083 1.08810 D236 1.15977 0.00037 -0.00296 -0.00086 -0.00382 1.15595 D237 -3.03398 0.00018 -0.00102 -0.00077 -0.00179 -3.03577 D238 -0.94738 0.00018 -0.00035 -0.00226 -0.00261 -0.94999 D239 1.09250 0.00029 -0.00186 0.02247 0.02062 1.11312 D240 -1.11862 0.00039 -0.00152 0.01877 0.01724 -1.10137 D241 3.11220 0.00038 -0.00107 0.01831 0.01724 3.12944 D242 -0.01851 0.00017 0.00461 0.00293 0.00755 -0.01096 D243 -3.13738 0.00016 -0.00187 0.00095 -0.00092 -3.13830 Item Value Threshold Converged? Maximum Force 0.002992 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.359982 0.001800 NO RMS Displacement 0.068703 0.001200 NO Predicted change in Energy=-4.573655D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:47:24 2014, MaxMem= 1048576000 cpu: 2.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -7.256039 -0.004067 0.879095 2 6 0 -5.567976 0.294033 -0.761346 3 6 0 -6.294052 1.582059 -1.170325 4 6 0 -7.806783 1.330787 -1.152317 5 6 0 -8.176856 0.614257 0.118615 6 1 0 -5.983471 1.862848 -2.178332 7 1 0 -8.315209 2.306001 -1.189861 8 1 0 -9.205375 0.609798 0.463941 9 1 0 -5.876057 -0.551294 -1.388971 10 8 0 -5.920317 -0.038975 0.595004 11 8 0 -4.196030 0.527094 -0.873151 12 8 0 -5.925537 2.658779 -0.312615 13 1 0 -6.349876 2.514056 0.550804 14 8 0 -8.101719 0.572484 -2.330680 15 1 0 -8.959977 0.138211 -2.204278 16 6 0 -7.644811 -0.650813 2.186996 17 8 0 -6.990042 -1.757191 2.582967 18 8 0 -8.505326 -0.161663 2.882725 19 6 0 -6.305826 -2.628049 1.662506 20 1 0 -5.242216 -2.397053 1.623530 21 1 0 -6.454806 -3.637183 2.050978 22 1 0 -6.721586 -2.560185 0.654318 23 6 0 -2.281415 -0.928047 -0.583479 24 6 0 -0.793820 0.825145 -1.193898 25 6 0 -1.643500 1.893438 -0.480912 26 6 0 -2.514131 1.273703 0.634958 27 6 0 -3.258045 0.033628 0.092180 28 1 0 -1.588793 -1.307941 0.186029 29 1 0 -2.309565 2.330617 -1.230192 30 1 0 -1.855041 0.950560 1.451940 31 1 0 -3.773001 -0.468325 0.910767 32 1 0 -0.329581 1.232850 -2.094096 33 8 0 -1.540386 -0.285701 -1.622181 34 8 0 0.226118 0.446015 -0.264520 35 8 0 -0.821941 2.951446 -0.020668 36 1 0 -0.149994 2.550814 0.556094 37 8 0 -3.411727 2.195364 1.199638 38 1 0 -4.077698 2.419487 0.518072 39 6 0 -2.985935 -2.149878 -1.169777 40 8 0 -2.232951 -2.768312 -2.085067 41 8 0 -4.076123 -2.539474 -0.800394 42 6 0 -2.807102 -3.955474 -2.664382 43 1 0 -2.996272 -4.703835 -1.891030 44 1 0 -3.745195 -3.715616 -3.170289 45 1 0 -2.066297 -4.315094 -3.377348 46 6 0 2.619395 0.522820 -0.672055 47 6 0 3.664194 -0.860974 0.941040 48 6 0 2.914794 -2.021717 0.232779 49 6 0 1.449699 -1.635985 0.008079 50 6 0 1.328310 -0.303441 -0.803525 51 1 0 3.353772 0.109723 -1.373540 52 1 0 2.943649 -2.886173 0.908538 53 1 0 0.959851 -2.435907 -0.560824 54 1 0 1.142982 -0.524062 -1.855745 55 1 0 3.595261 -0.965804 2.025941 56 8 0 3.107680 0.420982 0.665703 57 8 0 5.009722 -0.893557 0.520754 58 8 0 3.477330 -2.350071 -1.022345 59 1 0 4.368341 -2.699169 -0.842268 60 8 0 0.844744 -1.524961 1.287259 61 1 0 0.362145 -0.680708 1.285725 62 6 0 2.371955 1.967237 -1.080679 63 8 0 2.614962 2.857191 -0.111221 64 8 0 1.973959 2.244644 -2.191724 65 6 0 2.308466 4.228964 -0.456999 66 1 0 2.852929 4.523849 -1.356248 67 1 0 1.234039 4.327585 -0.622013 68 1 0 2.626452 4.819379 0.401995 69 6 0 7.324763 -1.349954 1.034214 70 6 0 7.501993 0.544662 -0.449929 71 6 0 6.752764 1.512958 0.487736 72 6 0 6.256788 0.806455 1.767637 73 6 0 6.012585 -0.691346 1.517677 74 1 0 7.881720 -1.687737 1.915381 75 1 0 5.893208 1.921218 -0.058846 76 1 0 7.068980 0.889222 2.497419 77 1 0 5.692752 -1.170209 2.449833 78 1 0 6.792741 0.014803 -1.094819 79 8 0 8.202817 -0.441452 0.361037 80 8 0 8.420370 1.185464 -1.243458 81 1 0 8.747197 1.938616 -0.712743 82 8 0 7.669902 2.560411 0.814614 83 1 0 7.161164 3.356938 1.023636 84 8 0 5.145510 1.465628 2.343153 85 1 0 4.398830 1.422390 1.712430 86 6 0 7.078402 -2.594928 0.150158 87 8 0 7.912074 -2.676985 -0.893324 88 8 0 6.228915 -3.426255 0.379882 89 1 0 8.495209 -1.885861 -0.844633 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1297892 0.0229753 0.0216050 Leave Link 202 at Sat Mar 29 18:47:24 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 7774.3550223023 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 Sat Mar 29 18:47:24 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= 699 703 704 705 705 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:47:26 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 Sat Mar 29 18:47:26 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= 0.008178 -0.001328 0.000998 Rot= 0.999999 0.001142 -0.000364 -0.000459 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= -2856.86985439632 Leave Link 401 at Sat Mar 29 18:47:32 2014, MaxMem= 1048576000 cpu: 43.4 (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= -2856.94643103607 DIIS: error= 2.57D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.94643103607 IErMin= 1 ErrMin= 2.57D-03 ErrMax= 2.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-02 BMatP= 1.38D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.57D-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=2.44D-04 MaxDP=3.77D-02 OVMax= 2.15D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.44D-04 CP: 1.00D+00 E= -2856.97155552720 Delta-E= -0.025124491132 Rises=F Damp=F DIIS: error= 3.83D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97155552720 IErMin= 2 ErrMin= 3.83D-04 ErrMax= 3.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-04 BMatP= 1.38D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.83D-03 Coeff-Com: -0.486D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.484D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.28D-05 MaxDP=4.53D-03 DE=-2.51D-02 OVMax= 4.65D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.96D-05 CP: 1.00D+00 1.07D+00 E= -2856.97161529447 Delta-E= -0.000059767268 Rises=F Damp=F DIIS: error= 5.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97161529447 IErMin= 2 ErrMin= 3.83D-04 ErrMax= 5.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-04 BMatP= 3.11D-04 IDIUse=3 WtCom= 3.03D-01 WtEn= 6.97D-01 Coeff-Com: -0.460D-01 0.611D+00 0.435D+00 Coeff-En: 0.000D+00 0.445D+00 0.555D+00 Coeff: -0.139D-01 0.495D+00 0.519D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.39D-05 MaxDP=2.93D-03 DE=-5.98D-05 OVMax= 3.81D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.64D-05 CP: 1.00D+00 1.09D+00 4.08D-01 E= -2856.97191884060 Delta-E= -0.000303546127 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97191884060 IErMin= 4 ErrMin= 1.99D-04 ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-05 BMatP= 3.11D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 Coeff-Com: -0.163D-01 0.168D+00 0.321D+00 0.528D+00 Coeff-En: 0.000D+00 0.000D+00 0.170D+00 0.830D+00 Coeff: -0.163D-01 0.168D+00 0.321D+00 0.528D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=9.41D-04 DE=-3.04D-04 OVMax= 1.99D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.08D-06 CP: 1.00D+00 1.10D+00 5.58D-01 6.39D-01 E= -2856.97198347968 Delta-E= -0.000064639084 Rises=F Damp=F DIIS: error= 7.40D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97198347968 IErMin= 5 ErrMin= 7.40D-05 ErrMax= 7.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-06 BMatP= 8.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-02 0.530D-01 0.168D+00 0.342D+00 0.444D+00 Coeff: -0.624D-02 0.530D-01 0.168D+00 0.342D+00 0.444D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=2.91D-04 DE=-6.46D-05 OVMax= 5.81D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97182187284 Delta-E= 0.000161606842 Rises=F Damp=F DIIS: error= 9.04D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97182187284 IErMin= 1 ErrMin= 9.04D-05 ErrMax= 9.04D-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= 0.200 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=2.91D-04 DE= 1.62D-04 OVMax= 4.29D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -2856.97182682292 Delta-E= -0.000004950087 Rises=F Damp=F DIIS: error= 6.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97182682292 IErMin= 2 ErrMin= 6.60D-05 ErrMax= 6.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-06 BMatP= 7.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D+00 0.709D+00 Coeff: 0.291D+00 0.709D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.67D-06 MaxDP=4.60D-04 DE=-4.95D-06 OVMax= 7.16D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.66D-06 CP: 1.00D+00 9.95D-01 E= -2856.97182521656 Delta-E= 0.000001606366 Rises=F Damp=F DIIS: error= 9.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97182682292 IErMin= 2 ErrMin= 6.60D-05 ErrMax= 9.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-06 BMatP= 2.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-02 0.576D+00 0.427D+00 Coeff: -0.325D-02 0.576D+00 0.427D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=2.79D-04 DE= 1.61D-06 OVMax= 4.49D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.97D-07 CP: 1.00D+00 1.01D+00 4.28D-01 E= -2856.97182874358 Delta-E= -0.000003527020 Rises=F Damp=F DIIS: error= 5.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97182874358 IErMin= 4 ErrMin= 5.34D-06 ErrMax= 5.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-08 BMatP= 2.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-02 0.330D+00 0.252D+00 0.424D+00 Coeff: -0.543D-02 0.330D+00 0.252D+00 0.424D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=2.16D-05 DE=-3.53D-06 OVMax= 3.25D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 1.01D+00 4.33D-01 5.72D-01 E= -2856.97182877076 Delta-E= -0.000000027179 Rises=F Damp=F DIIS: error= 8.64D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97182877076 IErMin= 5 ErrMin= 8.64D-07 ErrMax= 8.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 3.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-02 0.120D+00 0.924D-01 0.213D+00 0.577D+00 Coeff: -0.242D-02 0.120D+00 0.924D-01 0.213D+00 0.577D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.33D-08 MaxDP=3.67D-06 DE=-2.72D-08 OVMax= 6.75D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.28D-08 CP: 1.00D+00 1.01D+00 4.34D-01 5.83D-01 7.68D-01 E= -2856.97182877179 Delta-E= -0.000000001031 Rises=F Damp=F DIIS: error= 2.99D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97182877179 IErMin= 6 ErrMin= 2.99D-07 ErrMax= 2.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.774D-03 0.323D-01 0.251D-01 0.735D-01 0.311D+00 0.559D+00 Coeff: -0.774D-03 0.323D-01 0.251D-01 0.735D-01 0.311D+00 0.559D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=1.56D-06 DE=-1.03D-09 OVMax= 3.85D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 1.01D+00 4.34D-01 5.90D-01 8.07D-01 CP: 7.73D-01 E= -2856.97182877177 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97182877179 IErMin= 7 ErrMin= 1.62D-07 ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-11 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-04-0.158D-02-0.106D-02 0.767D-02 0.924D-01 0.367D+00 Coeff-Com: 0.536D+00 Coeff: -0.520D-04-0.158D-02-0.106D-02 0.767D-02 0.924D-01 0.367D+00 Coeff: 0.536D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=8.08D-09 MaxDP=7.70D-07 DE= 2.18D-11 OVMax= 1.25D-06 SCF Done: E(RB3LYP) = -2856.97182877 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0086 KE= 2.832530529257D+03 PE=-2.224106822655D+04 EE= 8.777210846219D+03 Leave Link 502 at Sat Mar 29 18:50:35 2014, MaxMem= 1048576000 cpu: 1457.1 (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 Sat Mar 29 18:50:36 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 Sat Mar 29 18:50:36 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 Sat Mar 29 18:51:30 2014, MaxMem= 1048576000 cpu: 436.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.60178883D-03-4.04143857D-02-7.93409074D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182176 0.001048421 -0.000602995 2 6 -0.000228061 -0.000649399 -0.000688331 3 6 0.000328727 -0.000260118 0.000148168 4 6 -0.000083586 0.000133740 0.000475822 5 6 -0.000206194 -0.000194250 -0.000402198 6 1 0.000573978 0.000113226 -0.000089232 7 1 -0.000082434 -0.000171078 -0.000106536 8 1 0.000071436 0.000119842 0.000157544 9 1 0.000048618 0.000317684 -0.000339166 10 8 -0.000722226 -0.000367598 0.000849898 11 8 -0.001449726 0.000224663 0.001067446 12 8 -0.001003036 0.000253841 -0.000799129 13 1 0.000067892 -0.000150303 0.000357828 14 8 0.000186710 -0.000222666 -0.000479273 15 1 -0.000025166 0.000253639 0.000116520 16 6 0.002690961 0.000933090 0.000756016 17 8 -0.001594411 -0.000443908 0.000845173 18 8 -0.000012892 -0.001269944 -0.000287873 19 6 -0.000321754 0.000232363 -0.001127030 20 1 0.000258324 0.000553134 0.000090657 21 1 -0.000277590 -0.000103637 0.000306346 22 1 0.000074639 -0.000411455 0.000267899 23 6 0.000264373 -0.000296125 0.000150634 24 6 -0.001261487 -0.000374899 0.001404076 25 6 -0.000388309 -0.000017697 -0.000315845 26 6 0.000277893 -0.000072985 -0.000427312 27 6 0.000328742 0.000260077 -0.000166003 28 1 -0.000042868 -0.000215349 -0.000297346 29 1 -0.000089578 0.000181399 -0.000203377 30 1 -0.000156589 -0.000083352 0.000248357 31 1 -0.000224962 0.000229262 -0.000068004 32 1 0.000248344 -0.000106757 -0.000038901 33 8 -0.000428276 -0.000844131 0.000105944 34 8 0.000976528 0.000890750 -0.000651019 35 8 0.000274414 0.000148051 0.000744089 36 1 -0.000193698 -0.000167790 0.000170481 37 8 0.000398773 0.000443654 0.000108930 38 1 0.000375401 -0.000127988 -0.000257221 39 6 0.001106241 0.000919261 -0.000856888 40 8 -0.000724829 0.000030690 0.000430932 41 8 0.000082641 -0.000497167 -0.000078111 42 6 0.000066771 -0.000017182 0.000052496 43 1 -0.000014670 -0.000160553 0.000122298 44 1 -0.000159788 0.000099860 -0.000079444 45 1 0.000140954 -0.000123176 -0.000151282 46 6 0.001477210 -0.000749553 -0.000209179 47 6 0.001194804 -0.000253160 0.000247541 48 6 0.000092729 0.000377246 -0.000918770 49 6 -0.000319690 -0.000164503 -0.001379419 50 6 -0.000398912 -0.000792325 0.000387173 51 1 0.000661959 0.000124610 0.000162151 52 1 -0.000462969 -0.000089225 0.000320614 53 1 0.000349211 -0.000167278 -0.000316072 54 1 -0.000184560 0.000079900 -0.000266264 55 1 -0.000075787 0.000170784 -0.000040979 56 8 -0.000739212 0.000407695 -0.000288336 57 8 -0.000564646 -0.000775550 -0.000043909 58 8 -0.000500475 0.000298682 0.000154105 59 1 0.000533833 0.000264626 -0.000303762 60 8 -0.000600250 0.000106853 0.001520468 61 1 -0.000016315 0.000283038 0.000102914 62 6 -0.001310844 -0.001242851 0.000452125 63 8 0.000583248 0.000197518 0.000175354 64 8 0.000688184 0.000151014 -0.001040720 65 6 0.000110484 0.000779842 0.000497375 66 1 -0.000063851 0.000083020 -0.000213227 67 1 -0.000290412 0.000141608 -0.000548262 68 1 0.000117517 -0.000175224 0.000210892 69 6 -0.000067194 0.000242971 -0.000163628 70 6 0.000237642 0.000186574 0.000368686 71 6 -0.000238133 0.000382679 0.000224365 72 6 -0.000312578 0.000399397 0.000255291 73 6 -0.000278348 0.000602398 0.000012108 74 1 0.000138705 -0.000043914 0.000214233 75 1 -0.000126724 -0.000178627 -0.000320198 76 1 0.000186112 0.000051225 0.000376912 77 1 0.000096550 -0.000038014 0.000251113 78 1 -0.000053521 -0.000132958 -0.000214986 79 8 -0.000020299 -0.000647051 0.000175642 80 8 -0.000032049 -0.000328217 0.000068085 81 1 0.000010359 0.000171944 -0.000214928 82 8 -0.000096868 0.000063380 -0.001241440 83 1 -0.000153088 -0.000275250 0.001284264 84 8 0.001393995 0.000023844 0.000277556 85 1 -0.000059422 0.000077129 -0.000173138 86 6 -0.000905264 0.000642407 -0.000575214 87 8 0.000308048 -0.000085541 0.000203715 88 8 0.000028802 -0.000330499 0.000374052 89 1 0.000329611 0.000122216 -0.000309340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002690961 RMS 0.000519159 Leave Link 716 at Sat Mar 29 18:51:31 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 0.002857281 RMS 0.000433777 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 = .43378D-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 DE= -4.10D-04 DEPred=-4.57D-04 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 3.1759D+00 1.3919D+00 Trust test= 8.96D-01 RLast= 4.64D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 1 0 1 0 -1 0 0 -1 1 1 0 0 0 1 ITU= 0 Eigenvalues --- 0.00097 0.00197 0.00332 0.00412 0.00473 Eigenvalues --- 0.00526 0.00530 0.00555 0.00621 0.00660 Eigenvalues --- 0.00765 0.00849 0.00989 0.01069 0.01123 Eigenvalues --- 0.01272 0.01276 0.01308 0.01336 0.01390 Eigenvalues --- 0.01394 0.01423 0.01455 0.01505 0.01522 Eigenvalues --- 0.01529 0.01560 0.01566 0.01609 0.01636 Eigenvalues --- 0.01738 0.01824 0.01836 0.02018 0.02030 Eigenvalues --- 0.02197 0.02240 0.02318 0.02453 0.02735 Eigenvalues --- 0.02825 0.03053 0.03150 0.03273 0.03362 Eigenvalues --- 0.03625 0.03701 0.04051 0.04315 0.04335 Eigenvalues --- 0.04375 0.04477 0.04522 0.04558 0.04615 Eigenvalues --- 0.04759 0.04867 0.04918 0.04956 0.05038 Eigenvalues --- 0.05081 0.05090 0.05155 0.05253 0.05305 Eigenvalues --- 0.05423 0.05471 0.05527 0.05629 0.05834 Eigenvalues --- 0.05932 0.05974 0.06033 0.06179 0.06320 Eigenvalues --- 0.06369 0.06564 0.06647 0.06665 0.06824 Eigenvalues --- 0.06861 0.06942 0.07079 0.07116 0.07150 Eigenvalues --- 0.07229 0.07362 0.07477 0.07492 0.07847 Eigenvalues --- 0.08085 0.08229 0.08574 0.08754 0.09420 Eigenvalues --- 0.09510 0.09651 0.09687 0.10110 0.10228 Eigenvalues --- 0.10337 0.10526 0.10692 0.10746 0.10817 Eigenvalues --- 0.11353 0.11551 0.11676 0.12003 0.12783 Eigenvalues --- 0.13427 0.14601 0.15305 0.15427 0.15680 Eigenvalues --- 0.15877 0.15895 0.15966 0.15969 0.15993 Eigenvalues --- 0.15996 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16025 0.16026 0.16032 0.16083 Eigenvalues --- 0.16120 0.16205 0.16272 0.16512 0.16799 Eigenvalues --- 0.16892 0.17184 0.17419 0.17575 0.18164 Eigenvalues --- 0.18570 0.19291 0.19386 0.19434 0.19712 Eigenvalues --- 0.20115 0.20239 0.20369 0.20577 0.21243 Eigenvalues --- 0.21716 0.21902 0.23302 0.23807 0.24135 Eigenvalues --- 0.24733 0.24850 0.24987 0.25005 0.25011 Eigenvalues --- 0.25020 0.25252 0.25409 0.25702 0.25813 Eigenvalues --- 0.26065 0.26239 0.26691 0.26725 0.27279 Eigenvalues --- 0.27418 0.27519 0.27547 0.27907 0.27981 Eigenvalues --- 0.28025 0.28238 0.28341 0.28762 0.29929 Eigenvalues --- 0.30322 0.30485 0.30572 0.30609 0.30679 Eigenvalues --- 0.30722 0.30747 0.30789 0.30851 0.30876 Eigenvalues --- 0.30912 0.30986 0.31028 0.31077 0.31129 Eigenvalues --- 0.31152 0.31159 0.31334 0.31548 0.31561 Eigenvalues --- 0.31682 0.31730 0.31774 0.31864 0.31935 Eigenvalues --- 0.31941 0.31947 0.31989 0.32139 0.32428 Eigenvalues --- 0.32890 0.33697 0.35069 0.36428 0.36653 Eigenvalues --- 0.37789 0.38389 0.38765 0.40044 0.40208 Eigenvalues --- 0.40634 0.40779 0.40850 0.41334 0.41640 Eigenvalues --- 0.41909 0.42093 0.42307 0.42455 0.42804 Eigenvalues --- 0.43239 0.43514 0.43631 0.44153 0.44373 Eigenvalues --- 0.44639 0.44800 0.45168 0.45624 0.46294 Eigenvalues --- 0.48018 0.50926 0.52439 0.52869 0.53158 Eigenvalues --- 0.53199 0.53322 0.53525 0.53706 0.53769 Eigenvalues --- 0.53876 0.54011 0.54106 0.54161 0.54416 Eigenvalues --- 0.54800 0.58399 0.88516 0.89929 0.90631 Eigenvalues --- 0.91651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.04367658D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.84D-04 SmlDif= 1.00D-05 RMS Error= 0.1513964191D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.97961 -0.18168 0.17439 -0.25854 0.28623 Iteration 1 RMS(Cart)= 0.05326503 RMS(Int)= 0.00225390 Iteration 2 RMS(Cart)= 0.00254699 RMS(Int)= 0.00003954 Iteration 3 RMS(Cart)= 0.00003457 RMS(Int)= 0.00001820 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001820 ITry= 1 IFail=0 DXMaxC= 3.62D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54135 0.00032 -0.00011 -0.00079 -0.00091 2.54045 R2 2.58145 -0.00088 0.00000 0.00196 0.00196 2.58341 R3 2.85344 0.00074 0.00016 -0.00013 0.00003 2.85348 R4 2.89903 0.00005 -0.00001 0.00121 0.00120 2.90023 R5 2.07303 -0.00007 -0.00093 0.00177 0.00084 2.07386 R6 2.72194 0.00052 0.00250 -0.00080 0.00170 2.72364 R7 2.63822 0.00008 -0.00208 0.00074 -0.00134 2.63687 R8 2.89802 -0.00001 0.00037 0.00008 0.00045 2.89847 R9 2.06264 0.00027 -0.00033 0.00016 -0.00018 2.06247 R10 2.69297 -0.00043 -0.00154 0.00143 -0.00010 2.69287 R11 2.84442 0.00018 0.00022 -0.00007 0.00015 2.84457 R12 2.07951 -0.00011 -0.00055 0.00010 -0.00045 2.07907 R13 2.70604 0.00025 0.00083 -0.00087 -0.00004 2.70600 R14 2.05026 -0.00002 -0.00018 0.00034 0.00016 2.05042 R15 2.70910 0.00062 0.00056 0.00398 0.00454 2.71364 R16 1.83848 0.00031 -0.00012 0.00057 0.00045 1.83893 R17 1.83330 -0.00008 0.00004 -0.00006 -0.00001 1.83329 R18 2.54208 -0.00064 0.00003 0.00016 0.00020 2.54227 R19 2.28633 -0.00067 -0.00024 -0.00062 -0.00086 2.28546 R20 2.72133 0.00002 0.00017 0.00149 0.00167 2.72300 R21 2.05811 0.00037 -0.00021 -0.00159 -0.00180 2.05630 R22 2.06271 0.00024 -0.00045 -0.00042 -0.00088 2.06184 R23 2.06483 -0.00030 -0.00002 0.00289 0.00287 2.06770 R24 2.88772 0.00100 0.00029 0.00024 0.00051 2.88823 R25 2.08401 -0.00016 -0.00024 -0.00029 -0.00053 2.08348 R26 2.69949 -0.00054 -0.00044 0.00007 -0.00039 2.69910 R27 2.88638 -0.00022 -0.00034 -0.00086 -0.00120 2.88517 R28 2.91015 0.00018 -0.00022 -0.00038 -0.00058 2.90957 R29 2.06326 0.00010 -0.00029 -0.00068 -0.00097 2.06229 R30 2.65556 0.00053 0.00046 0.00343 0.00389 2.65946 R31 2.70420 0.00022 -0.00076 -0.00222 -0.00298 2.70122 R32 2.91976 -0.00027 0.00003 0.00056 0.00060 2.92036 R33 2.06680 0.00027 -0.00033 0.00022 -0.00011 2.06669 R34 2.67659 0.00033 0.00015 -0.00011 0.00003 2.67662 R35 2.91888 0.00067 -0.00021 -0.00014 -0.00036 2.91852 R36 2.07550 0.00012 -0.00047 0.00073 0.00026 2.07576 R37 2.65505 -0.00035 0.00099 -0.00241 -0.00141 2.65364 R38 2.05904 -0.00005 0.00002 -0.00002 0.00000 2.05904 R39 2.71690 0.00071 -0.00036 -0.00241 -0.00277 2.71413 R40 1.83671 0.00004 0.00004 -0.00053 -0.00049 1.83622 R41 1.84989 -0.00011 -0.00044 0.00123 0.00079 1.85068 R42 2.52630 -0.00056 -0.00057 0.00111 0.00054 2.52685 R43 2.29642 0.00006 0.00010 -0.00033 -0.00023 2.29619 R44 2.72187 0.00017 0.00027 -0.00053 -0.00027 2.72160 R45 2.06483 0.00019 -0.00028 0.00027 -0.00001 2.06482 R46 2.06447 0.00020 -0.00027 0.00015 -0.00012 2.06435 R47 2.05836 0.00024 -0.00032 0.00022 -0.00010 2.05827 R48 2.90729 0.00141 0.00025 -0.00269 -0.00245 2.90484 R49 2.07185 0.00029 -0.00042 0.00137 0.00095 2.07280 R50 2.69800 0.00014 0.00024 0.00286 0.00310 2.70110 R51 2.87496 0.00009 -0.00016 -0.00166 -0.00182 2.87314 R52 2.93398 0.00032 0.00027 0.00125 0.00153 2.93552 R53 2.06383 -0.00005 -0.00035 0.00072 0.00036 2.06419 R54 2.69174 0.00018 0.00054 -0.00130 -0.00076 2.69098 R55 2.66454 -0.00042 -0.00081 -0.00028 -0.00109 2.66345 R56 2.89429 -0.00017 0.00047 0.00022 0.00069 2.89499 R57 2.07420 0.00025 -0.00033 -0.00001 -0.00034 2.07386 R58 2.67221 0.00002 -0.00019 0.00107 0.00088 2.67309 R59 2.95735 -0.00090 0.00026 0.00091 0.00116 2.95852 R60 2.07309 0.00013 -0.00094 0.00023 -0.00071 2.07238 R61 2.68221 0.00175 0.00104 -0.00173 -0.00070 2.68151 R62 2.06161 0.00027 -0.00036 0.00014 -0.00021 2.06140 R63 2.69939 0.00100 0.00007 -0.00031 -0.00024 2.69915 R64 1.84013 0.00034 0.00001 -0.00017 -0.00015 1.83998 R65 1.83767 0.00025 -0.00036 -0.00127 -0.00163 1.83604 R66 2.52893 0.00087 -0.00024 -0.00203 -0.00227 2.52666 R67 2.29100 0.00076 -0.00002 0.00054 0.00052 2.29152 R68 2.73538 0.00082 0.00053 0.00026 0.00080 2.73618 R69 2.06322 0.00016 -0.00031 0.00005 -0.00026 2.06296 R70 2.06262 0.00038 -0.00027 0.00017 -0.00010 2.06252 R71 2.05935 0.00011 -0.00036 0.00016 -0.00020 2.05914 R72 2.92103 -0.00027 -0.00037 -0.00008 -0.00046 2.92056 R73 2.07074 0.00026 -0.00044 0.00001 -0.00043 2.07031 R74 2.70536 -0.00055 -0.00018 0.00148 0.00128 2.70664 R75 2.92279 -0.00006 0.00008 -0.00016 -0.00007 2.92272 R76 2.91420 0.00031 0.00149 -0.00693 -0.00542 2.90878 R77 2.06981 0.00023 -0.00039 0.00002 -0.00037 2.06944 R78 2.75229 0.00010 -0.00052 -0.00033 -0.00084 2.75145 R79 2.59363 0.00000 0.00040 0.00265 0.00305 2.59669 R80 2.91734 -0.00012 -0.00045 0.00204 0.00160 2.91894 R81 2.07377 0.00019 -0.00044 0.00295 0.00250 2.07627 R82 2.70247 -0.00031 0.00021 -0.00825 -0.00804 2.69443 R83 2.90645 0.00056 0.00002 -0.00075 -0.00072 2.90572 R84 2.06931 0.00039 -0.00026 0.00047 0.00022 2.06952 R85 2.67292 -0.00096 -0.00063 0.00084 0.00021 2.67313 R86 2.07054 0.00020 -0.00036 0.00039 0.00002 2.07056 R87 1.84741 0.00002 0.00008 -0.00307 -0.00299 1.84442 R88 1.82919 0.00013 0.00022 0.00208 0.00230 1.83149 R89 1.84886 0.00015 -0.00016 0.00087 0.00071 1.84956 R90 2.52870 0.00048 -0.00007 -0.00038 -0.00045 2.52826 R91 2.28767 0.00028 -0.00031 0.00014 -0.00017 2.28750 R92 1.85953 0.00028 -0.00008 0.00018 0.00009 1.85962 A1 2.16961 0.00010 0.00032 0.00174 0.00205 2.17165 A2 2.10650 0.00057 -0.00003 0.00673 0.00670 2.11320 A3 2.00528 -0.00065 -0.00023 -0.00831 -0.00854 1.99674 A4 1.94071 -0.00055 0.00087 -0.00987 -0.00899 1.93172 A5 1.90644 0.00007 0.00030 0.00075 0.00102 1.90746 A6 1.87926 0.00050 -0.00009 0.01282 0.01273 1.89199 A7 1.86701 0.00044 -0.00137 0.00167 0.00028 1.86729 A8 1.93778 -0.00016 0.00330 -0.01048 -0.00716 1.93063 A9 1.93306 -0.00032 -0.00309 0.00503 0.00189 1.93495 A10 1.90304 -0.00014 -0.00055 -0.00003 -0.00057 1.90247 A11 1.90447 -0.00028 -0.00072 0.00021 -0.00051 1.90395 A12 1.92999 0.00085 0.00160 0.00463 0.00622 1.93621 A13 1.91099 0.00044 -0.00069 -0.00086 -0.00155 1.90945 A14 1.95176 -0.00075 0.00100 -0.00437 -0.00337 1.94838 A15 1.86281 -0.00012 -0.00069 0.00046 -0.00024 1.86257 A16 1.90756 -0.00006 0.00052 -0.00150 -0.00099 1.90658 A17 1.88614 -0.00003 -0.00015 -0.00057 -0.00071 1.88543 A18 1.85487 0.00002 -0.00048 -0.00078 -0.00127 1.85360 A19 1.91461 0.00004 0.00035 -0.00075 -0.00040 1.91421 A20 1.97370 0.00013 -0.00020 0.00225 0.00206 1.97576 A21 1.92416 -0.00010 -0.00006 0.00121 0.00114 1.92530 A22 2.12704 -0.00003 -0.00020 -0.00049 -0.00069 2.12635 A23 2.05694 -0.00006 0.00007 0.00171 0.00179 2.05873 A24 2.09876 0.00010 0.00012 -0.00123 -0.00110 2.09766 A25 2.01430 0.00009 -0.00017 0.00015 -0.00003 2.01427 A26 2.13127 0.00053 -0.00117 0.00230 0.00113 2.13240 A27 1.88491 0.00005 -0.00032 0.00003 -0.00030 1.88461 A28 1.88814 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-0.03367 -0.00005 -0.00251 0.02134 0.01885 -0.01482 D137 3.12264 -0.00080 -0.00405 0.02896 0.02494 -3.13561 D138 1.55954 -0.00018 0.00131 -0.00880 -0.00749 1.55206 D139 -0.49058 0.00007 0.00192 -0.00883 -0.00692 -0.49750 D140 -2.62026 -0.00020 0.00143 -0.01159 -0.01017 -2.63043 D141 -0.48562 -0.00024 0.00228 -0.00974 -0.00744 -0.49307 D142 -2.53575 0.00002 0.00289 -0.00977 -0.00688 -2.54263 D143 1.61776 -0.00026 0.00240 -0.01253 -0.01013 1.60763 D144 -2.60782 -0.00029 0.00183 -0.00976 -0.00792 -2.61573 D145 1.62524 -0.00004 0.00244 -0.00979 -0.00735 1.61789 D146 -0.50444 -0.00031 0.00195 -0.01256 -0.01061 -0.51504 D147 -0.62466 -0.00006 -0.00312 0.00262 -0.00046 -0.62511 D148 -2.72864 -0.00007 -0.00262 0.00141 -0.00118 -2.72982 D149 1.48049 -0.00066 -0.00186 -0.00042 -0.00226 1.47823 D150 -2.39748 0.00033 -0.00513 -0.00121 -0.00637 -2.40385 D151 -0.28377 0.00022 -0.00431 -0.00053 -0.00484 -0.28861 D152 1.72395 0.00096 -0.00528 0.00326 -0.00199 1.72196 D153 0.98135 0.00027 -0.00067 0.00306 0.00235 0.98370 D154 3.06624 -0.00001 0.00111 0.00036 0.00144 3.06768 D155 -1.15321 0.00020 -0.00173 0.00047 -0.00128 -1.15449 D156 3.01931 0.00017 -0.00069 0.00421 0.00350 3.02281 D157 -1.17899 -0.00011 0.00109 0.00151 0.00260 -1.17639 D158 0.88475 0.00010 -0.00174 0.00162 -0.00012 0.88462 D159 -1.17141 0.00038 -0.00114 0.00572 0.00457 -1.16684 D160 0.91347 0.00010 0.00065 0.00303 0.00367 0.91715 D161 2.97721 0.00031 -0.00219 0.00314 0.00095 2.97816 D162 1.14245 -0.00055 -0.00235 -0.00172 -0.00406 1.13839 D163 -3.01834 0.00008 -0.00206 -0.00345 -0.00552 -3.02386 D164 -0.95234 -0.00036 -0.00299 -0.00383 -0.00682 -0.95916 D165 -2.47674 -0.00021 0.00173 0.01789 0.01961 -2.45713 D166 -0.39142 0.00026 0.00029 0.01480 0.01509 -0.37633 D167 1.71830 0.00003 0.00017 0.01427 0.01444 1.73273 D168 1.72013 0.00002 0.00147 0.02162 0.02310 1.74323 D169 -2.47773 0.00049 0.00004 0.01854 0.01857 -2.45916 D170 -0.36801 0.00026 -0.00009 0.01801 0.01792 -0.35010 D171 -0.38718 -0.00028 0.00382 0.02167 0.02548 -0.36170 D172 1.69814 0.00020 0.00238 0.01858 0.02095 1.71909 D173 -2.47532 -0.00003 0.00226 0.01805 0.02030 -2.45502 D174 2.30007 -0.00023 -0.03065 -0.02368 -0.05435 2.24572 D175 0.16751 0.00006 -0.03200 -0.02455 -0.05653 0.11098 D176 -1.92939 -0.00010 -0.03225 -0.02460 -0.05686 -1.98624 D177 2.71623 -0.00033 0.00685 -0.01180 -0.00495 2.71128 D178 -1.46699 -0.00058 0.00837 -0.01548 -0.00712 -1.47410 D179 0.64316 0.00024 0.00615 -0.00763 -0.00148 0.64168 D180 -3.08007 -0.00067 -0.00152 0.01276 0.01125 -3.06882 D181 0.04617 0.00011 0.00009 0.00480 0.00488 0.05105 D182 -0.98360 -0.00015 -0.00253 -0.03495 -0.03748 -1.02108 D183 1.12909 -0.00036 -0.00289 -0.03566 -0.03856 1.09054 D184 -3.07346 -0.00010 -0.00274 -0.03368 -0.03643 -3.10988 D185 -2.60737 0.00066 0.00325 0.00833 0.01158 -2.59579 D186 1.55493 -0.00037 0.00349 0.00443 0.00791 1.56284 D187 -0.53479 0.00000 0.00355 0.00515 0.00871 -0.52608 D188 1.64689 0.00060 0.00387 0.00630 0.01018 1.65707 D189 -0.47400 -0.00043 0.00412 0.00240 0.00652 -0.46749 D190 -2.56372 -0.00006 0.00418 0.00313 0.00731 -2.55641 D191 -0.54617 0.00069 0.00307 0.00796 0.01103 -0.53514 D192 -2.66706 -0.00034 0.00332 0.00406 0.00737 -2.65969 D193 1.52641 0.00003 0.00337 0.00478 0.00816 1.53457 D194 -0.63095 0.00029 -0.00319 -0.00204 -0.00525 -0.63619 D195 -2.68997 0.00012 -0.00259 -0.00297 -0.00557 -2.69553 D196 1.58866 0.00002 -0.00222 -0.00532 -0.00755 1.58112 D197 2.43815 0.00025 -0.00360 -0.00328 -0.00688 2.43128 D198 -0.71784 -0.00014 0.00683 0.01143 0.01825 -0.69959 D199 -1.77228 0.00022 -0.00369 -0.00489 -0.00857 -1.78085 D200 1.35492 -0.00017 0.00674 0.00982 0.01655 1.37147 D201 0.21199 0.00011 -0.00397 -0.00281 -0.00676 0.20523 D202 -2.94401 -0.00028 0.00647 0.01190 0.01836 -2.92564 D203 1.48944 -0.00005 0.01010 -0.00270 0.00740 1.49684 D204 -0.61377 0.00005 0.01077 -0.00208 0.00867 -0.60510 D205 -2.68046 -0.00023 0.00808 0.00276 0.01085 -2.66962 D206 -0.57775 -0.00006 0.00715 0.00211 0.00926 -0.56849 D207 -2.68095 0.00004 0.00782 0.00273 0.01053 -2.67043 D208 1.53553 -0.00023 0.00513 0.00757 0.01271 1.54824 D209 -2.67409 -0.00007 0.00920 -0.00554 0.00364 -2.67045 D210 1.50589 0.00003 0.00986 -0.00492 0.00492 1.51080 D211 -0.56081 -0.00025 0.00717 -0.00008 0.00709 -0.55372 D212 1.20338 -0.00011 -0.00304 0.00092 -0.00212 1.20126 D213 -0.88722 -0.00010 -0.00592 0.00694 0.00101 -0.88621 D214 -2.93935 0.00020 -0.00518 0.01181 0.00662 -2.93273 D215 0.55740 -0.00017 0.01533 -0.00027 0.01507 0.57247 D216 2.69412 -0.00002 0.01549 -0.00327 0.01221 2.70634 D217 -1.54155 -0.00011 0.01591 -0.00690 0.00901 -1.53254 D218 -0.47785 0.00007 -0.00491 -0.00546 -0.01038 -0.48822 D219 1.55740 0.00007 -0.00379 -0.00987 -0.01366 1.54374 D220 -2.71155 -0.00034 -0.00213 -0.01492 -0.01705 -2.72861 D221 1.61286 0.00009 -0.00461 -0.00485 -0.00946 1.60340 D222 -2.63508 0.00009 -0.00349 -0.00927 -0.01274 -2.64782 D223 -0.62085 -0.00033 -0.00184 -0.01431 -0.01613 -0.63698 D224 -2.55127 -0.00001 -0.00795 -0.00086 -0.00883 -2.56010 D225 -0.51603 -0.00001 -0.00683 -0.00527 -0.01212 -0.52814 D226 1.49820 -0.00042 -0.00517 -0.01032 -0.01551 1.48270 D227 2.67727 0.00079 -0.08768 0.30641 0.21869 2.89596 D228 -1.47826 0.00090 -0.08677 0.30540 0.21867 -1.25959 D229 0.63315 0.00060 -0.09085 0.30977 0.21893 0.85208 D230 -1.06674 0.00111 -0.00150 0.00467 0.00319 -1.06355 D231 1.02472 0.00015 -0.00039 0.00191 0.00153 1.02625 D232 3.11050 0.00008 0.00034 -0.00156 -0.00121 3.10929 D233 -3.08914 0.00079 -0.00256 0.00729 0.00473 -3.08440 D234 -0.99768 -0.00018 -0.00145 0.00453 0.00308 -0.99460 D235 1.08810 -0.00024 -0.00072 0.00106 0.00033 1.08844 D236 1.15595 0.00089 -0.00274 0.00751 0.00477 1.16072 D237 -3.03577 -0.00008 -0.00164 0.00475 0.00311 -3.03266 D238 -0.94999 -0.00014 -0.00091 0.00128 0.00037 -0.94962 D239 1.11312 -0.00012 -0.00621 0.01538 0.00917 1.12229 D240 -1.10137 -0.00003 -0.00430 0.00918 0.00488 -1.09649 D241 3.12944 -0.00006 -0.00456 0.01079 0.00623 3.13567 D242 -0.01096 -0.00021 0.00518 0.00645 0.01166 0.00069 D243 -3.13830 0.00017 -0.00513 -0.00808 -0.01324 3.13165 Item Value Threshold Converged? Maximum Force 0.002857 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.361593 0.001800 NO RMS Displacement 0.053456 0.001200 NO Predicted change in Energy=-5.355719D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:51:31 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 -7.262941 0.005398 0.886781 2 6 0 -5.566313 0.309625 -0.746013 3 6 0 -6.289214 1.602946 -1.146207 4 6 0 -7.802355 1.352138 -1.138814 5 6 0 -8.179310 0.630395 0.127232 6 1 0 -5.974441 1.891654 -2.150570 7 1 0 -8.309387 2.327899 -1.173957 8 1 0 -9.209385 0.628574 0.468182 9 1 0 -5.881228 -0.524348 -1.386085 10 8 0 -5.925761 -0.037993 0.605754 11 8 0 -4.191477 0.521345 -0.855869 12 8 0 -5.930285 2.675906 -0.279854 13 1 0 -6.322006 2.500684 0.593540 14 8 0 -8.088570 0.600287 -2.323420 15 1 0 -8.955779 0.179685 -2.212953 16 6 0 -7.647708 -0.649055 2.192051 17 8 0 -7.035228 -1.796022 2.537314 18 8 0 -8.469322 -0.141368 2.919986 19 6 0 -6.414040 -2.649547 1.556522 20 1 0 -5.359198 -2.413082 1.432184 21 1 0 -6.533169 -3.664462 1.938885 22 1 0 -6.911461 -2.567831 0.585378 23 6 0 -2.294544 -0.943044 -0.559784 24 6 0 -0.787139 0.797917 -1.162650 25 6 0 -1.620456 1.870331 -0.437314 26 6 0 -2.497991 1.249773 0.673118 27 6 0 -3.261163 0.026461 0.119678 28 1 0 -1.605278 -1.332692 0.207459 29 1 0 -2.280212 2.325986 -1.181059 30 1 0 -1.838435 0.900494 1.479079 31 1 0 -3.785682 -0.473857 0.933180 32 1 0 -0.326019 1.208384 -2.062573 33 8 0 -1.551027 -0.301400 -1.596859 34 8 0 0.237091 0.402764 -0.247195 35 8 0 -0.782376 2.910399 0.033953 36 1 0 -0.140051 2.498306 0.635426 37 8 0 -3.371044 2.177319 1.264165 38 1 0 -4.028768 2.445939 0.590117 39 6 0 -3.013213 -2.153204 -1.151432 40 8 0 -2.278413 -2.764171 -2.086717 41 8 0 -4.099929 -2.541536 -0.771044 42 6 0 -2.869152 -3.940878 -2.670319 43 1 0 -3.045510 -4.699185 -1.903663 44 1 0 -3.816507 -3.690950 -3.153438 45 1 0 -2.144829 -4.293714 -3.403253 46 6 0 2.621237 0.485890 -0.687372 47 6 0 3.677874 -0.861189 0.942629 48 6 0 2.945525 -2.034270 0.235079 49 6 0 1.473744 -1.672160 0.012268 50 6 0 1.331774 -0.342914 -0.802586 51 1 0 3.360651 0.057121 -1.374805 52 1 0 2.987746 -2.898709 0.909862 53 1 0 0.998680 -2.481926 -0.554517 54 1 0 1.133898 -0.569175 -1.851202 55 1 0 3.606921 -0.961114 2.028055 56 8 0 3.102041 0.409380 0.656519 57 8 0 5.024852 -0.879603 0.528109 58 8 0 3.510390 -2.350404 -1.022659 59 1 0 4.409519 -2.680936 -0.848434 60 8 0 0.862650 -1.570998 1.288935 61 1 0 0.406602 -0.713318 1.308829 62 6 0 2.381846 1.921341 -1.127587 63 8 0 2.643566 2.833434 -0.185625 64 8 0 1.966734 2.172872 -2.238829 65 6 0 2.329542 4.196170 -0.560888 66 1 0 2.885816 4.479858 -1.456337 67 1 0 1.257431 4.282547 -0.746233 68 1 0 2.628861 4.805021 0.291783 69 6 0 7.340362 -1.307058 1.052311 70 6 0 7.519212 0.577216 -0.445376 71 6 0 6.752885 1.545196 0.473904 72 6 0 6.258913 0.847069 1.760184 73 6 0 6.021998 -0.653988 1.525567 74 1 0 7.892806 -1.638944 1.938264 75 1 0 5.888834 1.935539 -0.081270 76 1 0 7.071578 0.937660 2.488683 77 1 0 5.704806 -1.126604 2.461818 78 1 0 6.819314 0.036845 -1.091431 79 8 0 8.218742 -0.397371 0.379721 80 8 0 8.440091 1.213164 -1.242698 81 1 0 8.773482 1.969754 -0.724005 82 8 0 7.653297 2.606002 0.785270 83 1 0 7.137825 3.330897 1.170153 84 8 0 5.149126 1.513935 2.329955 85 1 0 4.400191 1.458950 1.702245 86 6 0 7.102061 -2.555848 0.171503 87 8 0 7.934900 -2.634713 -0.872588 88 8 0 6.241789 -3.378455 0.391811 89 1 0 8.520138 -1.845250 -0.821224 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1303736 0.0229063 0.0215563 Leave Link 202 at Sat Mar 29 18:51:31 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 7771.8876294856 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 Sat Mar 29 18:51:31 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= 699 703 705 705 705 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:51:34 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 Sat Mar 29 18:51:34 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= 0.005180 0.000723 0.005139 Rot= 0.999999 0.000874 -0.000412 -0.000376 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= -2856.86965478308 Leave Link 401 at Sat Mar 29 18:51:39 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= 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= -2856.95706193407 DIIS: error= 2.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95706193407 IErMin= 1 ErrMin= 2.73D-03 ErrMax= 2.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-03 BMatP= 8.57D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.399 Goal= None Shift= 0.000 GapD= 1.399 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.02D-04 MaxDP=3.32D-02 OVMax= 1.83D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.02D-04 CP: 1.00D+00 E= -2856.97205887011 Delta-E= -0.014996936041 Rises=F Damp=F DIIS: error= 3.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97205887011 IErMin= 2 ErrMin= 3.27D-04 ErrMax= 3.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-04 BMatP= 8.57D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.27D-03 Coeff-Com: -0.423D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.422D-01 0.104D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.07D-05 MaxDP=3.96D-03 DE=-1.50D-02 OVMax= 4.05D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.77D-05 CP: 1.00D+00 1.08D+00 E= -2856.97209806593 Delta-E= -0.000039195818 Rises=F Damp=F DIIS: error= 4.55D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97209806593 IErMin= 2 ErrMin= 3.27D-04 ErrMax= 4.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-04 BMatP= 1.89D-04 IDIUse=3 WtCom= 3.19D-01 WtEn= 6.81D-01 Coeff-Com: -0.433D-01 0.606D+00 0.437D+00 Coeff-En: 0.000D+00 0.440D+00 0.560D+00 Coeff: -0.138D-01 0.493D+00 0.521D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=2.67D-03 DE=-3.92D-05 OVMax= 3.22D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.44D-05 CP: 1.00D+00 1.09D+00 4.61D-01 E= -2856.97226448285 Delta-E= -0.000166416923 Rises=F Damp=F DIIS: error= 2.39D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97226448285 IErMin= 4 ErrMin= 2.39D-04 ErrMax= 2.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-05 BMatP= 1.89D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03 Coeff-Com: -0.199D-01 0.218D+00 0.348D+00 0.455D+00 Coeff-En: 0.000D+00 0.000D+00 0.229D+00 0.771D+00 Coeff: -0.199D-01 0.217D+00 0.347D+00 0.455D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.08D-06 MaxDP=1.25D-03 DE=-1.66D-04 OVMax= 1.70D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.40D-06 CP: 1.00D+00 1.09D+00 6.00D-01 5.88D-01 E= -2856.97231761209 Delta-E= -0.000053129241 Rises=F Damp=F DIIS: error= 6.63D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97231761209 IErMin= 5 ErrMin= 6.63D-05 ErrMax= 6.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-06 BMatP= 7.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.752D-02 0.673D-01 0.172D+00 0.295D+00 0.473D+00 Coeff: -0.752D-02 0.673D-01 0.172D+00 0.295D+00 0.473D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=3.22D-04 DE=-5.31D-05 OVMax= 4.07D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97215435440 Delta-E= 0.000163257691 Rises=F Damp=F DIIS: error= 8.44D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97215435440 IErMin= 1 ErrMin= 8.44D-05 ErrMax= 8.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-06 BMatP= 7.20D-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=2.31D-06 MaxDP=3.22D-04 DE= 1.63D-04 OVMax= 2.82D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -2856.97216036609 Delta-E= -0.000006011694 Rises=F Damp=F DIIS: error= 2.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97216036609 IErMin= 2 ErrMin= 2.90D-05 ErrMax= 2.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-07 BMatP= 7.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D+00 0.865D+00 Coeff: 0.135D+00 0.865D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=3.25D-04 DE=-6.01D-06 OVMax= 4.22D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.27D-06 CP: 1.00D+00 1.01D+00 E= -2856.97215928580 Delta-E= 0.000001080294 Rises=F Damp=F DIIS: error= 5.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97216036609 IErMin= 2 ErrMin= 2.90D-05 ErrMax= 5.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-06 BMatP= 8.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02 0.626D+00 0.378D+00 Coeff: -0.429D-02 0.626D+00 0.378D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=2.37D-04 DE= 1.08D-06 OVMax= 3.08D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.87D-07 CP: 1.00D+00 1.01D+00 3.83D-01 E= -2856.97216097073 Delta-E= -0.000001684930 Rises=F Damp=F DIIS: error= 5.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97216097073 IErMin= 4 ErrMin= 5.27D-06 ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-08 BMatP= 8.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-02 0.367D+00 0.234D+00 0.405D+00 Coeff: -0.557D-02 0.367D+00 0.234D+00 0.405D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=2.57D-05 DE=-1.68D-06 OVMax= 3.43D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 1.00D+00 1.01D+00 3.96D-01 5.88D-01 E= -2856.97216099815 Delta-E= -0.000000027419 Rises=F Damp=F DIIS: error= 6.67D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97216099815 IErMin= 5 ErrMin= 6.67D-07 ErrMax= 6.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-10 BMatP= 3.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02 0.120D+00 0.790D-01 0.192D+00 0.611D+00 Coeff: -0.223D-02 0.120D+00 0.790D-01 0.192D+00 0.611D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.64D-08 MaxDP=3.28D-06 DE=-2.74D-08 OVMax= 3.72D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.91D-08 CP: 1.00D+00 1.01D+00 3.95D-01 5.86D-01 8.03D-01 E= -2856.97216099869 Delta-E= -0.000000000544 Rises=F Damp=F DIIS: error= 2.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97216099869 IErMin= 6 ErrMin= 2.57D-07 ErrMax= 2.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-11 BMatP= 9.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-03 0.189D-01 0.132D-01 0.452D-01 0.257D+00 0.666D+00 Coeff: -0.464D-03 0.189D-01 0.132D-01 0.452D-01 0.257D+00 0.666D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=1.30D-06 DE=-5.44D-10 OVMax= 1.56D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 1.01D+00 3.96D-01 5.96D-01 8.50D-01 CP: 8.40D-01 E= -2856.97216099885 Delta-E= -0.000000000158 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97216099885 IErMin= 7 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-11 BMatP= 7.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-04-0.534D-02-0.302D-02 0.158D-02 0.783D-01 0.427D+00 Coeff-Com: 0.502D+00 Coeff: 0.216D-04-0.534D-02-0.302D-02 0.158D-02 0.783D-01 0.427D+00 Coeff: 0.502D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.02D-09 MaxDP=8.49D-07 DE=-1.58D-10 OVMax= 9.41D-07 SCF Done: E(RB3LYP) = -2856.97216100 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0086 KE= 2.832527690950D+03 PE=-2.223617752745D+04 EE= 8.774790046018D+03 Leave Link 502 at Sat Mar 29 18:54:42 2014, MaxMem= 1048576000 cpu: 1451.1 (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 Sat Mar 29 18:54:42 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 Sat Mar 29 18:54:42 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 Sat Mar 29 18:55:37 2014, MaxMem= 1048576000 cpu: 434.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.67089465D-02-5.61903382D-02-7.31107392D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000700890 0.001025354 -0.000188743 2 6 -0.001455535 -0.001935366 -0.001013915 3 6 0.001024214 0.000387397 0.000819966 4 6 0.000283685 -0.000128614 0.000410637 5 6 -0.000335697 -0.000194724 -0.000442137 6 1 0.000723775 0.000203412 -0.000086422 7 1 -0.000058093 -0.000129591 -0.000129013 8 1 0.000116085 0.000160364 0.000364643 9 1 -0.000155367 0.000230331 0.000086646 10 8 -0.000943328 0.000825276 0.000038090 11 8 -0.000158974 0.002711905 0.002910317 12 8 0.000352230 -0.000138373 -0.000220577 13 1 -0.000202747 -0.000095033 -0.000024098 14 8 -0.000111759 -0.000278329 -0.000443472 15 1 -0.000045431 0.000207078 0.000100560 16 6 0.001980346 0.000307782 -0.000054256 17 8 -0.001237381 -0.000061032 0.000634640 18 8 -0.000022734 -0.000915670 0.000092610 19 6 -0.000822408 -0.000295561 -0.001333725 20 1 0.000368685 0.000265964 0.000541249 21 1 -0.000114425 -0.000186458 0.000467992 22 1 0.000216042 -0.000532888 0.000506864 23 6 0.000653250 0.000102256 0.000411891 24 6 -0.001547744 -0.000774675 0.000274619 25 6 -0.000807295 -0.000040195 0.000241605 26 6 0.000513660 -0.000668128 -0.001479997 27 6 -0.000690342 -0.000726781 -0.001492752 28 1 0.000408449 -0.000404436 -0.000349666 29 1 -0.000155869 0.000184817 -0.000226991 30 1 -0.000258232 -0.000103199 0.000419746 31 1 -0.000057371 0.000382668 0.000060631 32 1 0.000098220 -0.000114299 -0.000428945 33 8 0.000667353 -0.000208727 0.000771669 34 8 0.000193058 0.000837831 -0.000483426 35 8 -0.000359000 0.000343951 0.000612881 36 1 0.000408013 0.000037688 -0.000176772 37 8 -0.001515697 0.001574787 -0.000648705 38 1 0.000972486 -0.001082117 -0.000103560 39 6 0.001589118 0.000698899 -0.001226780 40 8 -0.000948175 0.000233406 0.000758182 41 8 -0.000071178 -0.000739475 -0.000118714 42 6 0.000040751 -0.000081286 0.000015571 43 1 -0.000001643 -0.000176046 0.000149412 44 1 -0.000183955 0.000139954 -0.000096176 45 1 0.000196593 -0.000111304 -0.000171062 46 6 0.002684183 -0.000051293 -0.000036467 47 6 0.000486699 -0.000629975 0.000298252 48 6 0.000332041 0.000481296 -0.000444911 49 6 -0.000546946 0.000004927 -0.001509801 50 6 0.000261212 -0.001262564 0.000476180 51 1 0.000100076 0.000218882 0.000278633 52 1 -0.000145346 -0.000239772 0.000211743 53 1 0.000190446 -0.000188178 -0.000286852 54 1 -0.000460391 0.000398841 -0.000338736 55 1 -0.000201155 -0.000001313 -0.000065770 56 8 0.000058076 0.000677616 -0.000425236 57 8 -0.000496102 0.000841262 0.000098548 58 8 -0.000562786 0.000044178 0.000266194 59 1 0.000512485 0.000011762 0.000126559 60 8 -0.000104201 -0.000876385 0.002189797 61 1 -0.000329565 0.000630540 -0.000499185 62 6 -0.002859867 -0.001653714 0.000527795 63 8 0.000741486 0.000929494 0.000501411 64 8 0.000877572 0.000376038 -0.001304872 65 6 0.000147492 0.000656017 0.000223112 66 1 0.000184581 0.000088630 -0.000284679 67 1 -0.000277995 -0.000096212 0.000063063 68 1 0.000124279 -0.000172847 0.000247574 69 6 0.000982397 -0.000248455 0.000054096 70 6 0.000315487 0.000006869 -0.000540665 71 6 -0.000963775 0.000266024 -0.000072678 72 6 0.000215116 0.000357337 -0.000329428 73 6 -0.000733754 0.000080934 -0.000384110 74 1 0.000434169 0.000125862 0.000275137 75 1 -0.000101568 -0.000460219 -0.000231729 76 1 0.000215611 -0.000028991 0.000459960 77 1 -0.000041253 0.000131285 0.000342096 78 1 -0.000108837 -0.000211783 -0.000320845 79 8 0.000150205 -0.001023890 0.000572836 80 8 -0.000437007 -0.001125797 0.000244652 81 1 -0.000122536 0.000449168 0.000222977 82 8 -0.000390950 0.001101850 -0.000050930 83 1 0.000316606 -0.000295986 0.000899385 84 8 0.000627402 -0.000122282 -0.000168042 85 1 0.000009195 -0.000034791 -0.000129082 86 6 -0.002790314 0.002472124 -0.001922555 87 8 0.000858659 -0.000718681 0.000446228 88 8 0.001296859 -0.001658628 0.000766704 89 1 0.000305487 0.000012005 -0.000196876 ------------------------------------------------------------------- Cartesian Forces: Max 0.002910317 RMS 0.000731185 Leave Link 716 at Sat Mar 29 18:55:37 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003980778 RMS 0.000600245 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 = .60025D-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 DE= -3.32D-04 DEPred=-5.36D-04 R= 6.20D-01 TightC=F SS= 1.41D+00 RLast= 4.85D-01 DXNew= 3.1759D+00 1.4562D+00 Trust test= 6.20D-01 RLast= 4.85D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 -1 0 0 -1 1 1 0 0 0 ITU= 1 0 Eigenvalues --- 0.00082 0.00217 0.00322 0.00413 0.00473 Eigenvalues --- 0.00526 0.00531 0.00555 0.00610 0.00659 Eigenvalues --- 0.00736 0.00831 0.00979 0.01092 0.01269 Eigenvalues --- 0.01271 0.01276 0.01292 0.01343 0.01390 Eigenvalues --- 0.01406 0.01432 0.01472 0.01508 0.01528 Eigenvalues --- 0.01534 0.01564 0.01590 0.01625 0.01730 Eigenvalues --- 0.01773 0.01825 0.01868 0.01968 0.02085 Eigenvalues --- 0.02201 0.02240 0.02349 0.02486 0.02783 Eigenvalues --- 0.02843 0.03050 0.03231 0.03286 0.03453 Eigenvalues --- 0.03648 0.03696 0.04130 0.04318 0.04333 Eigenvalues --- 0.04378 0.04483 0.04519 0.04575 0.04630 Eigenvalues --- 0.04769 0.04876 0.04928 0.04951 0.05035 Eigenvalues --- 0.05076 0.05097 0.05199 0.05248 0.05317 Eigenvalues --- 0.05411 0.05491 0.05501 0.05630 0.05846 Eigenvalues --- 0.05896 0.05942 0.06056 0.06184 0.06320 Eigenvalues --- 0.06375 0.06502 0.06624 0.06672 0.06836 Eigenvalues --- 0.06853 0.06939 0.07084 0.07135 0.07155 Eigenvalues --- 0.07207 0.07348 0.07432 0.07516 0.07953 Eigenvalues --- 0.08119 0.08240 0.08558 0.08783 0.09408 Eigenvalues --- 0.09502 0.09630 0.09704 0.10110 0.10226 Eigenvalues --- 0.10342 0.10551 0.10690 0.10750 0.10813 Eigenvalues --- 0.11341 0.11668 0.11839 0.11928 0.12711 Eigenvalues --- 0.13377 0.14673 0.15308 0.15388 0.15760 Eigenvalues --- 0.15879 0.15904 0.15971 0.15982 0.15995 Eigenvalues --- 0.15997 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16019 0.16029 0.16035 0.16072 Eigenvalues --- 0.16202 0.16232 0.16296 0.16500 0.16788 Eigenvalues --- 0.16968 0.17150 0.17416 0.17592 0.18378 Eigenvalues --- 0.18607 0.19359 0.19448 0.19608 0.19910 Eigenvalues --- 0.20156 0.20234 0.20422 0.20733 0.21261 Eigenvalues --- 0.21709 0.23269 0.23617 0.23775 0.24288 Eigenvalues --- 0.24731 0.24841 0.24971 0.25000 0.25010 Eigenvalues --- 0.25030 0.25234 0.25421 0.25551 0.25836 Eigenvalues --- 0.25991 0.26218 0.26663 0.26950 0.27288 Eigenvalues --- 0.27439 0.27493 0.27694 0.27896 0.28005 Eigenvalues --- 0.28071 0.28274 0.28528 0.28785 0.29929 Eigenvalues --- 0.30375 0.30486 0.30564 0.30631 0.30679 Eigenvalues --- 0.30723 0.30747 0.30792 0.30852 0.30873 Eigenvalues --- 0.30916 0.31021 0.31042 0.31104 0.31131 Eigenvalues --- 0.31149 0.31168 0.31333 0.31547 0.31617 Eigenvalues --- 0.31681 0.31743 0.31774 0.31866 0.31926 Eigenvalues --- 0.31937 0.31947 0.31970 0.32159 0.32640 Eigenvalues --- 0.32884 0.33697 0.35195 0.36201 0.36920 Eigenvalues --- 0.37709 0.38347 0.38623 0.40016 0.40587 Eigenvalues --- 0.40730 0.40779 0.41209 0.41529 0.41663 Eigenvalues --- 0.42028 0.42152 0.42383 0.42530 0.42819 Eigenvalues --- 0.43031 0.43435 0.43514 0.43849 0.44311 Eigenvalues --- 0.44651 0.44816 0.45042 0.46171 0.46447 Eigenvalues --- 0.48334 0.50827 0.52175 0.52726 0.53181 Eigenvalues --- 0.53196 0.53301 0.53369 0.53717 0.53822 Eigenvalues --- 0.53929 0.53995 0.54059 0.54163 0.54374 Eigenvalues --- 0.54499 0.59210 0.88511 0.89924 0.90603 Eigenvalues --- 0.91518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.64059840D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.29D-04 SmlDif= 1.00D-05 RMS Error= 0.1677733738D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.81776 0.38198 -0.24983 -0.35538 0.40547 Iteration 1 RMS(Cart)= 0.09752994 RMS(Int)= 0.01490458 Iteration 2 RMS(Cart)= 0.01517488 RMS(Int)= 0.00138709 Iteration 3 RMS(Cart)= 0.00141137 RMS(Int)= 0.00007761 Iteration 4 RMS(Cart)= 0.00000729 RMS(Int)= 0.00007750 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007750 ITry= 1 IFail=0 DXMaxC= 5.84D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54045 0.00031 0.00034 -0.00048 -0.00013 2.54032 R2 2.58341 -0.00086 -0.00027 -0.00121 -0.00148 2.58193 R3 2.85348 0.00126 0.00064 0.00066 0.00130 2.85478 R4 2.90023 -0.00115 0.00002 -0.00044 -0.00041 2.89982 R5 2.07386 -0.00018 -0.00011 0.00075 0.00063 2.07450 R6 2.72364 0.00024 0.00059 -0.00140 -0.00081 2.72283 R7 2.63687 -0.00005 0.00077 -0.00186 -0.00110 2.63578 R8 2.89847 0.00010 -0.00013 -0.00029 -0.00043 2.89804 R9 2.06247 0.00034 -0.00003 0.00067 0.00065 2.06311 R10 2.69287 -0.00028 -0.00026 0.00123 0.00097 2.69384 R11 2.84457 0.00029 -0.00001 0.00039 0.00038 2.84495 R12 2.07907 -0.00008 -0.00008 -0.00051 -0.00059 2.07848 R13 2.70600 0.00035 0.00004 0.00066 0.00070 2.70670 R14 2.05042 0.00000 -0.00014 0.00011 -0.00002 2.05040 R15 2.71364 -0.00165 -0.00066 0.00122 0.00057 2.71421 R16 1.83893 0.00008 -0.00009 0.00111 0.00102 1.83995 R17 1.83329 -0.00004 -0.00004 0.00005 0.00001 1.83330 R18 2.54227 0.00019 -0.00048 0.00083 0.00035 2.54263 R19 2.28546 -0.00031 -0.00005 -0.00065 -0.00070 2.28476 R20 2.72300 0.00018 -0.00042 0.00324 0.00282 2.72582 R21 2.05630 0.00035 0.00017 0.00015 0.00032 2.05663 R22 2.06184 0.00035 0.00024 -0.00017 0.00007 2.06191 R23 2.06770 -0.00059 -0.00091 0.00236 0.00145 2.06915 R24 2.88823 0.00162 0.00131 0.00292 0.00424 2.89247 R25 2.08348 0.00015 0.00002 -0.00046 -0.00044 2.08304 R26 2.69910 -0.00048 -0.00043 -0.00025 -0.00068 2.69842 R27 2.88517 0.00000 0.00018 -0.00166 -0.00148 2.88369 R28 2.90957 0.00051 -0.00025 -0.00098 -0.00125 2.90832 R29 2.06229 0.00035 0.00005 0.00033 0.00038 2.06267 R30 2.65946 -0.00073 -0.00096 0.00258 0.00160 2.66106 R31 2.70122 0.00049 0.00086 -0.00226 -0.00140 2.69982 R32 2.92036 -0.00075 -0.00001 -0.00162 -0.00164 2.91872 R33 2.06669 0.00032 -0.00001 0.00095 0.00094 2.06762 R34 2.67662 0.00046 0.00018 0.00069 0.00088 2.67750 R35 2.91852 -0.00117 0.00076 -0.00180 -0.00101 2.91752 R36 2.07576 0.00019 -0.00004 0.00098 0.00094 2.07671 R37 2.65364 0.00035 0.00036 -0.00210 -0.00174 2.65190 R38 2.05904 -0.00010 -0.00056 0.00089 0.00032 2.05937 R39 2.71413 0.00086 0.00113 -0.00152 -0.00039 2.71374 R40 1.83622 0.00015 0.00016 -0.00041 -0.00025 1.83597 R41 1.85068 -0.00088 -0.00004 0.00050 0.00046 1.85114 R42 2.52685 -0.00095 -0.00031 -0.00021 -0.00052 2.52633 R43 2.29619 0.00026 -0.00009 0.00016 0.00008 2.29627 R44 2.72160 0.00021 0.00027 -0.00055 -0.00028 2.72132 R45 2.06482 0.00022 0.00003 0.00049 0.00051 2.06533 R46 2.06435 0.00024 0.00005 0.00034 0.00039 2.06474 R47 2.05827 0.00028 0.00004 0.00051 0.00056 2.05882 R48 2.90484 0.00152 0.00157 0.00030 0.00187 2.90671 R49 2.07280 -0.00019 -0.00018 0.00009 -0.00009 2.07271 R50 2.70110 -0.00022 -0.00082 0.00278 0.00195 2.70305 R51 2.87314 0.00030 0.00010 -0.00170 -0.00160 2.87154 R52 2.93552 -0.00012 -0.00016 0.00194 0.00179 2.93731 R53 2.06419 -0.00005 -0.00029 0.00037 0.00008 2.06427 R54 2.69098 0.00039 0.00030 0.00033 0.00064 2.69161 R55 2.66345 -0.00044 -0.00008 -0.00107 -0.00115 2.66231 R56 2.89499 0.00023 -0.00053 0.00088 0.00036 2.89535 R57 2.07386 0.00031 0.00007 0.00061 0.00069 2.07454 R58 2.67309 -0.00038 -0.00041 0.00069 0.00028 2.67337 R59 2.95852 0.00025 -0.00070 0.00203 0.00132 2.95984 R60 2.07238 0.00021 0.00017 0.00023 0.00040 2.07277 R61 2.68151 0.00169 0.00048 0.00255 0.00303 2.68454 R62 2.06140 0.00033 -0.00003 0.00078 0.00075 2.06215 R63 2.69915 -0.00017 0.00039 -0.00190 -0.00152 2.69763 R64 1.83998 0.00049 0.00020 0.00035 0.00055 1.84052 R65 1.83604 0.00070 0.00018 -0.00013 0.00005 1.83609 R66 2.52666 0.00168 0.00049 -0.00072 -0.00024 2.52642 R67 2.29152 0.00097 0.00020 0.00152 0.00172 2.29323 R68 2.73618 0.00034 0.00051 0.00074 0.00124 2.73742 R69 2.06296 0.00035 -0.00001 0.00059 0.00058 2.06354 R70 2.06252 0.00025 0.00003 0.00043 0.00046 2.06298 R71 2.05914 0.00013 0.00005 -0.00013 -0.00008 2.05906 R72 2.92056 0.00098 0.00039 0.00172 0.00210 2.92267 R73 2.07031 0.00040 0.00001 0.00078 0.00079 2.07110 R74 2.70664 -0.00088 -0.00059 0.00085 0.00026 2.70690 R75 2.92272 0.00048 0.00017 -0.00002 0.00014 2.92286 R76 2.90878 0.00097 0.00119 -0.00581 -0.00464 2.90414 R77 2.06944 0.00036 0.00016 0.00025 0.00041 2.06985 R78 2.75145 0.00054 0.00045 0.00183 0.00234 2.75378 R79 2.59669 -0.00096 -0.00114 0.00201 0.00087 2.59756 R80 2.91894 -0.00082 -0.00069 0.00095 0.00022 2.91916 R81 2.07627 0.00003 -0.00045 0.00326 0.00281 2.07907 R82 2.69443 0.00074 0.00177 -0.00912 -0.00735 2.68708 R83 2.90572 -0.00035 0.00039 -0.00330 -0.00289 2.90283 R84 2.06952 0.00046 0.00010 0.00118 0.00128 2.07081 R85 2.67313 -0.00069 -0.00040 -0.00005 -0.00045 2.67268 R86 2.07056 0.00025 0.00003 0.00068 0.00071 2.07127 R87 1.84442 0.00043 0.00063 -0.00289 -0.00225 1.84216 R88 1.83149 -0.00003 -0.00051 0.00295 0.00244 1.83394 R89 1.84956 0.00008 -0.00001 0.00099 0.00098 1.85054 R90 2.52826 0.00058 0.00019 0.00028 0.00047 2.52873 R91 2.28750 0.00034 0.00008 0.00026 0.00035 2.28784 R92 1.85962 0.00018 0.00011 0.00023 0.00034 1.85996 A1 2.17165 -0.00056 -0.00036 0.00304 0.00260 2.17426 A2 2.11320 -0.00069 -0.00194 0.00744 0.00552 2.11873 A3 1.99674 0.00124 0.00228 -0.00994 -0.00764 1.98910 A4 1.93172 0.00067 0.00096 -0.00558 -0.00462 1.92710 A5 1.90746 0.00015 -0.00048 0.00251 0.00197 1.90943 A6 1.89199 -0.00282 -0.00411 0.00513 0.00104 1.89303 A7 1.86729 0.00004 0.00053 0.00599 0.00655 1.87383 A8 1.93063 0.00123 0.00146 -0.00566 -0.00423 1.92640 A9 1.93495 0.00080 0.00169 -0.00248 -0.00071 1.93423 A10 1.90247 -0.00032 0.00055 -0.00214 -0.00165 1.90082 A11 1.90395 -0.00014 -0.00007 -0.00245 -0.00249 1.90146 A12 1.93621 0.00007 -0.00091 0.00670 0.00581 1.94202 A13 1.90945 0.00045 0.00104 0.00406 0.00512 1.91457 A14 1.94838 0.00014 0.00065 -0.00541 -0.00475 1.94363 A15 1.86257 -0.00018 -0.00128 -0.00066 -0.00195 1.86063 A16 1.90658 -0.00009 -0.00031 -0.00330 -0.00367 1.90290 A17 1.88543 -0.00002 0.00078 -0.00064 0.00017 1.88560 A18 1.85360 0.00022 -0.00008 0.00111 0.00104 1.85465 A19 1.91421 0.00002 0.00009 -0.00042 -0.00031 1.91390 A20 1.97576 0.00002 0.00032 0.00264 0.00297 1.97873 A21 1.92530 -0.00015 -0.00077 0.00045 -0.00033 1.92497 A22 2.12635 0.00018 0.00007 -0.00217 -0.00216 2.12419 A23 2.05873 -0.00033 -0.00057 0.00105 0.00050 2.05923 A24 2.09766 0.00015 0.00050 0.00101 0.00154 2.09920 A25 2.01427 0.00023 0.00104 0.00200 0.00293 2.01721 A26 2.13240 0.00111 0.00177 0.00191 0.00368 2.13608 A27 1.88461 -0.00031 -0.00028 0.00108 0.00080 1.88541 A28 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D137 -3.13561 -0.00058 -0.01434 0.00313 -0.01119 3.13638 D138 1.55206 -0.00013 -0.00066 -0.00855 -0.00919 1.54287 D139 -0.49750 -0.00006 -0.00054 -0.00683 -0.00737 -0.50487 D140 -2.63043 0.00000 -0.00003 -0.01067 -0.01070 -2.64114 D141 -0.49307 -0.00018 -0.00169 -0.00666 -0.00834 -0.50141 D142 -2.54263 -0.00011 -0.00158 -0.00494 -0.00652 -2.54914 D143 1.60763 -0.00005 -0.00107 -0.00879 -0.00985 1.59777 D144 -2.61573 0.00013 0.00028 -0.00877 -0.00849 -2.62422 D145 1.61789 0.00020 0.00039 -0.00705 -0.00666 1.61123 D146 -0.51504 0.00026 0.00090 -0.01090 -0.01000 -0.52504 D147 -0.62511 -0.00006 0.00256 -0.00018 0.00241 -0.62270 D148 -2.72982 -0.00006 0.00167 0.00016 0.00185 -2.72797 D149 1.47823 -0.00024 0.00101 -0.00011 0.00092 1.47915 D150 -2.40385 -0.00015 0.00095 -0.02546 -0.02451 -2.42836 D151 -0.28861 -0.00009 0.00138 -0.02428 -0.02290 -0.31151 D152 1.72196 -0.00009 0.00152 -0.02379 -0.02227 1.69969 D153 0.98370 -0.00004 -0.00066 0.00253 0.00187 0.98557 D154 3.06768 -0.00006 -0.00010 -0.00165 -0.00175 3.06593 D155 -1.15449 -0.00008 0.00048 0.00103 0.00152 -1.15297 D156 3.02281 0.00001 -0.00094 0.00298 0.00203 3.02484 D157 -1.17639 -0.00002 -0.00038 -0.00121 -0.00159 -1.17798 D158 0.88462 -0.00004 0.00019 0.00148 0.00168 0.88630 D159 -1.16684 0.00003 -0.00105 0.00464 0.00358 -1.16326 D160 0.91715 0.00001 -0.00049 0.00045 -0.00004 0.91711 D161 2.97816 -0.00001 0.00008 0.00314 0.00322 2.98139 D162 1.13839 -0.00019 -0.00166 -0.01137 -0.01303 1.12536 D163 -3.02386 -0.00002 -0.00102 -0.01267 -0.01368 -3.03753 D164 -0.95916 -0.00012 -0.00105 -0.01430 -0.01534 -0.97451 D165 -2.45713 -0.00001 -0.00040 0.01450 0.01409 -2.44304 D166 -0.37633 0.00012 0.00091 0.01010 0.01101 -0.36532 D167 1.73273 0.00030 0.00121 0.01397 0.01517 1.74790 D168 1.74323 0.00003 -0.00133 0.02114 0.01981 1.76304 D169 -2.45916 0.00017 -0.00002 0.01674 0.01673 -2.44243 D170 -0.35010 0.00035 0.00028 0.02061 0.02089 -0.32921 D171 -0.36170 -0.00018 -0.00263 0.01591 0.01328 -0.34842 D172 1.71909 -0.00005 -0.00132 0.01151 0.01020 1.72930 D173 -2.45502 0.00013 -0.00102 0.01538 0.01436 -2.44067 D174 2.24572 0.00010 0.01657 -0.01221 0.00435 2.25006 D175 0.11098 0.00020 0.01785 -0.01121 0.00665 0.11764 D176 -1.98624 0.00002 0.01700 -0.01444 0.00257 -1.98367 D177 2.71128 0.00034 0.00044 0.01891 0.01939 2.73067 D178 -1.47410 0.00039 -0.00073 0.01232 0.01155 -1.46255 D179 0.64168 -0.00007 -0.00018 0.01497 0.01478 0.65646 D180 -3.06882 -0.00057 -0.00411 0.00037 -0.00375 -3.07257 D181 0.05105 0.00056 -0.00061 0.01848 0.01787 0.06892 D182 -1.02108 -0.00002 0.00636 -0.03421 -0.02784 -1.04893 D183 1.09054 0.00016 0.00649 -0.03382 -0.02733 1.06321 D184 -3.10988 0.00000 0.00625 -0.03331 -0.02706 -3.13695 D185 -2.59579 -0.00073 -0.00657 0.01713 0.01054 -2.58525 D186 1.56284 -0.00008 -0.00574 0.01903 0.01330 1.57614 D187 -0.52608 -0.00005 -0.00525 0.01997 0.01471 -0.51137 D188 1.65707 -0.00060 -0.00622 0.02051 0.01429 1.67136 D189 -0.46749 0.00005 -0.00538 0.02240 0.01705 -0.45044 D190 -2.55641 0.00009 -0.00489 0.02335 0.01847 -2.53794 D191 -0.53514 -0.00047 -0.00588 0.01705 0.01116 -0.52398 D192 -2.65969 0.00019 -0.00504 0.01895 0.01392 -2.64578 D193 1.53457 0.00022 -0.00455 0.01989 0.01533 1.54990 D194 -0.63619 -0.00025 0.00294 -0.02289 -0.01995 -0.65614 D195 -2.69553 -0.00005 0.00251 -0.01900 -0.01647 -2.71201 D196 1.58112 0.00055 0.00350 -0.01941 -0.01591 1.56520 D197 2.43128 0.00057 0.00184 0.03205 0.03384 2.46512 D198 -0.69959 -0.00117 -0.00740 -0.03982 -0.04724 -0.74683 D199 -1.78085 0.00095 0.00334 0.02982 0.03314 -1.74771 D200 1.37147 -0.00078 -0.00590 -0.04206 -0.04794 1.32353 D201 0.20523 0.00056 0.00241 0.02848 0.03091 0.23614 D202 -2.92564 -0.00117 -0.00683 -0.04340 -0.05017 -2.97581 D203 1.49684 0.00017 -0.00581 0.03369 0.02782 1.52465 D204 -0.60510 0.00021 -0.00562 0.03673 0.03110 -0.57400 D205 -2.66962 -0.00033 -0.00723 0.03978 0.03253 -2.63709 D206 -0.56849 0.00002 -0.00585 0.04021 0.03431 -0.53418 D207 -2.67043 0.00006 -0.00566 0.04325 0.03760 -2.63283 D208 1.54824 -0.00048 -0.00727 0.04630 0.03903 1.58726 D209 -2.67045 0.00018 -0.00494 0.03067 0.02569 -2.64476 D210 1.51080 0.00023 -0.00474 0.03371 0.02897 1.53977 D211 -0.55372 -0.00032 -0.00635 0.03676 0.03040 -0.52332 D212 1.20126 0.00032 0.00332 -0.00876 -0.00556 1.19570 D213 -0.88621 0.00000 0.00275 -0.00121 0.00149 -0.88473 D214 -2.93273 0.00024 0.00194 0.00453 0.00639 -2.92634 D215 0.57247 -0.00024 -0.00912 -0.00470 -0.01386 0.55861 D216 2.70634 -0.00002 -0.00806 -0.00896 -0.01704 2.68929 D217 -1.53254 -0.00021 -0.00756 -0.01490 -0.02241 -1.55495 D218 -0.48822 -0.00024 0.00329 -0.04317 -0.03991 -0.52813 D219 1.54374 0.00008 0.00394 -0.04332 -0.03942 1.50432 D220 -2.72861 0.00003 0.00424 -0.04600 -0.04179 -2.77040 D221 1.60340 -0.00035 0.00302 -0.04333 -0.04034 1.56306 D222 -2.64782 -0.00003 0.00368 -0.04349 -0.03985 -2.68767 D223 -0.63698 -0.00008 0.00397 -0.04616 -0.04222 -0.67920 D224 -2.56010 -0.00057 0.00342 -0.04135 -0.03793 -2.59804 D225 -0.52814 -0.00025 0.00407 -0.04151 -0.03744 -0.56559 D226 1.48270 -0.00030 0.00437 -0.04418 -0.03981 1.44288 D227 2.89596 0.00080 -0.02667 0.41280 0.38623 -3.00100 D228 -1.25959 0.00058 -0.02799 0.41351 0.38543 -0.87417 D229 0.85208 0.00033 -0.02792 0.41423 0.38631 1.23839 D230 -1.06355 0.00021 0.00424 0.01119 0.01539 -1.04816 D231 1.02625 0.00042 0.00278 0.01124 0.01393 1.04018 D232 3.10929 0.00041 0.00268 0.00987 0.01251 3.12179 D233 -3.08440 -0.00020 0.00383 0.00721 0.01105 -3.07335 D234 -0.99460 0.00001 0.00237 0.00726 0.00959 -0.98501 D235 1.08844 0.00000 0.00227 0.00590 0.00817 1.09660 D236 1.16072 -0.00020 0.00336 0.00567 0.00902 1.16974 D237 -3.03266 0.00001 0.00190 0.00573 0.00756 -3.02510 D238 -0.94962 0.00000 0.00180 0.00436 0.00614 -0.94349 D239 1.12229 -0.00018 -0.00181 0.01151 0.00963 1.13192 D240 -1.09649 0.00013 -0.00042 0.01208 0.01173 -1.08476 D241 3.13567 0.00000 -0.00132 0.01178 0.01046 -3.13706 D242 0.00069 -0.00079 -0.00417 -0.03610 -0.04027 -0.03958 D243 3.13165 0.00094 0.00496 0.03519 0.04015 -3.11138 Item Value Threshold Converged? Maximum Force 0.003981 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.583646 0.001800 NO RMS Displacement 0.099107 0.001200 NO Predicted change in Energy=-7.056844D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 18:55:38 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 -7.194658 0.052697 0.988934 2 6 0 -5.571296 0.287099 -0.729331 3 6 0 -6.259340 1.611786 -1.085069 4 6 0 -7.778817 1.418538 -1.009594 5 6 0 -8.121276 0.719274 0.278907 6 1 0 -5.974725 1.897795 -2.099523 7 1 0 -8.249820 2.412302 -1.027784 8 1 0 -9.128736 0.771128 0.678424 9 1 0 -5.946902 -0.523035 -1.367857 10 8 0 -5.880200 -0.061671 0.634124 11 8 0 -4.196056 0.443416 -0.901756 12 8 0 -5.826726 2.665644 -0.228135 13 1 0 -6.169325 2.487109 0.665603 14 8 0 -8.146782 0.672987 -2.175916 15 1 0 -9.026138 0.291819 -2.025547 16 6 0 -7.530537 -0.589181 2.314585 17 8 0 -6.988523 -1.786862 2.601204 18 8 0 -8.250191 -0.030079 3.109121 19 6 0 -6.531251 -2.671273 1.557480 20 1 0 -5.489919 -2.487108 1.300284 21 1 0 -6.656759 -3.677212 1.961045 22 1 0 -7.142598 -2.568475 0.654933 23 6 0 -2.277353 -0.989056 -0.610256 24 6 0 -0.786544 0.751788 -1.258400 25 6 0 -1.622487 1.832195 -0.549535 26 6 0 -2.481959 1.227841 0.582545 27 6 0 -3.241973 -0.014211 0.069457 28 1 0 -1.575665 -1.369357 0.150049 29 1 0 -2.293715 2.264768 -1.297514 30 1 0 -1.811465 0.899887 1.389121 31 1 0 -3.747573 -0.501150 0.903038 32 1 0 -0.335194 1.146435 -2.170512 33 8 0 -1.549399 -0.359722 -1.665267 34 8 0 0.247833 0.380011 -0.345721 35 8 0 -0.791503 2.892274 -0.109963 36 1 0 -0.151924 2.505729 0.510874 37 8 0 -3.352735 2.163185 1.162371 38 1 0 -4.011820 2.421957 0.485449 39 6 0 -2.997673 -2.206519 -1.182579 40 8 0 -2.286154 -2.805222 -2.143064 41 8 0 -4.074794 -2.602024 -0.782658 42 6 0 -2.885338 -3.981784 -2.717914 43 1 0 -3.030467 -4.748701 -1.952889 44 1 0 -3.850046 -3.735894 -3.168114 45 1 0 -2.181824 -4.321896 -3.477097 46 6 0 2.638761 0.467585 -0.743542 47 6 0 3.652177 -0.879561 0.909810 48 6 0 2.948726 -2.049731 0.166920 49 6 0 1.479713 -1.698130 -0.089721 50 6 0 1.350556 -0.359585 -0.892742 51 1 0 3.399713 0.039204 -1.407232 52 1 0 2.979063 -2.923404 0.830953 53 1 0 1.031119 -2.505464 -0.681402 54 1 0 1.167425 -0.574061 -1.946911 55 1 0 3.546911 -0.988684 1.991603 56 8 0 3.077148 0.389945 0.615800 57 8 0 5.011151 -0.888539 0.538439 58 8 0 3.548972 -2.340871 -1.080587 59 1 0 4.451756 -2.654211 -0.892430 60 8 0 0.834260 -1.618169 1.173251 61 1 0 0.366599 -0.766670 1.190065 62 6 0 2.415832 1.903288 -1.188628 63 8 0 2.660190 2.814482 -0.241325 64 8 0 2.047108 2.157177 -2.316560 65 6 0 2.366366 4.180978 -0.621784 66 1 0 2.967877 4.471074 -1.485757 67 1 0 1.304885 4.270574 -0.860528 68 1 0 2.623787 4.780543 0.250858 69 6 0 7.322978 -1.257629 1.131559 70 6 0 7.518160 0.631140 -0.360294 71 6 0 6.672148 1.570596 0.513466 72 6 0 6.174251 0.866821 1.795288 73 6 0 5.973096 -0.638255 1.563061 74 1 0 7.850086 -1.583539 2.035502 75 1 0 5.804015 1.903160 -0.074907 76 1 0 6.971552 0.975390 2.539166 77 1 0 5.639809 -1.114119 2.492492 78 1 0 6.868068 0.065570 -1.036483 79 8 0 8.205698 -0.321902 0.501419 80 8 0 8.455646 1.290071 -1.119481 81 1 0 8.735880 2.071116 -0.607883 82 8 0 7.504000 2.681092 0.824492 83 1 0 7.034316 3.222233 1.479006 84 8 0 5.044317 1.521404 2.338489 85 1 0 4.307799 1.439939 1.698282 86 6 0 7.148378 -2.504173 0.232691 87 8 0 8.047351 -2.574036 -0.756045 88 8 0 6.331883 -3.373129 0.442412 89 1 0 8.601851 -1.763569 -0.689598 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1285584 0.0230201 0.0216819 Leave Link 202 at Sat Mar 29 18:55:38 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 7774.9625681216 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 Sat Mar 29 18:55:38 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= 694 697 697 699 699 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 18:55:40 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 Sat Mar 29 18:55:40 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= 0.016998 0.002989 0.001979 Rot= 0.999997 0.002275 -0.000410 -0.000620 Ang= 0.27 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= -2856.86820342553 Leave Link 401 at Sat Mar 29 18:55:46 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= 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= -2856.91084831135 DIIS: error= 3.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.91084831135 IErMin= 1 ErrMin= 3.54D-03 ErrMax= 3.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-02 BMatP= 3.38D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.54D-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=3.76D-04 MaxDP=5.14D-02 OVMax= 3.71D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.76D-04 CP: 9.99D-01 E= -2856.97120455433 Delta-E= -0.060356242981 Rises=F Damp=F DIIS: error= 9.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97120455433 IErMin= 2 ErrMin= 9.62D-04 ErrMax= 9.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-03 BMatP= 3.38D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.62D-03 Coeff-Com: -0.315D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.312D-01 0.103D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.70D-05 MaxDP=1.05D-02 DE=-6.04D-02 OVMax= 8.72D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 8.30D-05 CP: 9.99D-01 1.07D+00 E= -2856.97085779140 Delta-E= 0.000346762932 Rises=F Damp=F DIIS: error= 1.34D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97120455433 IErMin= 2 ErrMin= 9.62D-04 ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-03 BMatP= 1.02D-03 IDIUse=3 WtCom= 2.15D-01 WtEn= 7.85D-01 Coeff-Com: -0.467D-01 0.636D+00 0.411D+00 Coeff-En: 0.000D+00 0.576D+00 0.424D+00 Coeff: -0.100D-01 0.589D+00 0.422D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.41D-05 MaxDP=6.31D-03 DE= 3.47D-04 OVMax= 7.23D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.51D-05 CP: 9.99D-01 1.09D+00 4.29D-01 E= -2856.97230354886 Delta-E= -0.001445757460 Rises=F Damp=F DIIS: error= 4.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97230354886 IErMin= 4 ErrMin= 4.01D-04 ErrMax= 4.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 1.02D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03 Coeff-Com: -0.213D-01 0.229D+00 0.252D+00 0.540D+00 Coeff-En: 0.000D+00 0.000D+00 0.163D-01 0.984D+00 Coeff: -0.212D-01 0.228D+00 0.251D+00 0.542D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=1.81D-03 DE=-1.45D-03 OVMax= 3.00D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 9.59D-06 CP: 9.99D-01 1.09D+00 5.15D-01 6.73D-01 E= -2856.97239528623 Delta-E= -0.000091737373 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97239528623 IErMin= 5 ErrMin= 1.45D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-05 BMatP= 1.40D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.723D-02 0.601D-01 0.108D+00 0.364D+00 0.475D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.109D+00 0.891D+00 Coeff: -0.722D-02 0.600D-01 0.108D+00 0.364D+00 0.475D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.06D-06 MaxDP=5.60D-04 DE=-9.17D-05 OVMax= 8.14D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97228832425 Delta-E= 0.000106961979 Rises=F Damp=F DIIS: error= 7.89D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97228832425 IErMin= 1 ErrMin= 7.89D-05 ErrMax= 7.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-06 BMatP= 7.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.06D-06 MaxDP=5.60D-04 DE= 1.07D-04 OVMax= 3.68D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -2856.97229351758 Delta-E= -0.000005193324 Rises=F Damp=F DIIS: error= 4.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97229351758 IErMin= 2 ErrMin= 4.01D-05 ErrMax= 4.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-06 BMatP= 7.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D+00 0.726D+00 Coeff: 0.274D+00 0.726D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.13D-06 MaxDP=4.57D-04 DE=-5.19D-06 OVMax= 5.19D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.12D-06 CP: 1.00D+00 9.96D-01 E= -2856.97229269296 Delta-E= 0.000000824612 Rises=F Damp=F DIIS: error= 5.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97229351758 IErMin= 2 ErrMin= 4.01D-05 ErrMax= 5.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-06 BMatP= 2.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.689D-02 0.551D+00 0.442D+00 Coeff: 0.689D-02 0.551D+00 0.442D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=2.93D-04 DE= 8.25D-07 OVMax= 3.40D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.24D-07 CP: 1.00D+00 1.01D+00 4.61D-01 E= -2856.97229508573 Delta-E= -0.000002392762 Rises=F Damp=F DIIS: error= 9.51D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97229508573 IErMin= 4 ErrMin= 9.51D-06 ErrMax= 9.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-08 BMatP= 2.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-02 0.316D+00 0.273D+00 0.415D+00 Coeff: -0.439D-02 0.316D+00 0.273D+00 0.415D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.46D-07 MaxDP=3.57D-05 DE=-2.39D-06 OVMax= 4.31D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.72D-07 CP: 1.00D+00 1.01D+00 4.72D-01 5.24D-01 E= -2856.97229515481 Delta-E= -0.000000069080 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97229515481 IErMin= 5 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-09 BMatP= 9.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-02 0.134D+00 0.118D+00 0.229D+00 0.522D+00 Coeff: -0.287D-02 0.134D+00 0.118D+00 0.229D+00 0.522D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.41D-08 MaxDP=6.26D-06 DE=-6.91D-08 OVMax= 7.31D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.32D-08 CP: 1.00D+00 1.01D+00 4.71D-01 5.23D-01 7.02D-01 E= -2856.97229515764 Delta-E= -0.000000002834 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97229515764 IErMin= 6 ErrMin= 3.24D-07 ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-10 BMatP= 3.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.425D-01 0.378D-01 0.813D-01 0.247D+00 0.592D+00 Coeff: -0.108D-02 0.425D-01 0.378D-01 0.813D-01 0.247D+00 0.592D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=2.22D-06 DE=-2.83D-09 OVMax= 2.71D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.87D-08 CP: 1.00D+00 1.01D+00 4.71D-01 5.27D-01 7.36D-01 CP: 8.63D-01 E= -2856.97229515750 Delta-E= 0.000000000140 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97229515764 IErMin= 7 ErrMin= 2.18D-07 ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-11 BMatP= 1.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-03 0.241D-02 0.233D-02 0.100D-01 0.613D-01 0.388D+00 Coeff-Com: 0.536D+00 Coeff: -0.161D-03 0.241D-02 0.233D-02 0.100D-01 0.613D-01 0.388D+00 Coeff: 0.536D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.28D-06 DE= 1.40D-10 OVMax= 1.67D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.55D-09 CP: 1.00D+00 1.01D+00 4.71D-01 5.30D-01 7.45D-01 CP: 9.17D-01 6.39D-01 E= -2856.97229515777 Delta-E= -0.000000000266 Rises=F Damp=F DIIS: error= 7.77D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97229515777 IErMin= 8 ErrMin= 7.77D-08 ErrMax= 7.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-12 BMatP= 6.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-04-0.460D-02-0.394D-02-0.522D-02 0.417D-02 0.166D+00 Coeff-Com: 0.344D+00 0.499D+00 Coeff: 0.482D-04-0.460D-02-0.394D-02-0.522D-02 0.417D-02 0.166D+00 Coeff: 0.344D+00 0.499D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.48D-09 MaxDP=3.59D-07 DE=-2.66D-10 OVMax= 5.25D-07 SCF Done: E(RB3LYP) = -2856.97229516 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0086 KE= 2.832519085295D+03 PE=-2.224221315073D+04 EE= 8.777759202159D+03 Leave Link 502 at Sat Mar 29 18:59:07 2014, MaxMem= 1048576000 cpu: 1600.8 (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 Sat Mar 29 18:59:08 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 Sat Mar 29 18:59:08 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 Sat Mar 29 19:00:03 2014, MaxMem= 1048576000 cpu: 438.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.31179991D-01-1.39805231D-01-5.83997431D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238394 -0.000426198 0.000031572 2 6 -0.000835259 -0.000693609 -0.000151186 3 6 -0.000188758 0.000148614 0.000072067 4 6 0.000091994 0.000477364 0.000091266 5 6 -0.000255385 -0.000227626 -0.000068892 6 1 0.000277948 0.000047634 0.000036826 7 1 -0.000189236 -0.000054342 -0.000090185 8 1 0.000095798 0.000130892 0.000287021 9 1 -0.000133950 0.000084838 0.000649965 10 8 -0.001169035 0.000493404 -0.000970706 11 8 0.001459050 0.001955722 0.001814174 12 8 -0.000313180 -0.000511874 -0.000504318 13 1 -0.000495431 0.000171507 -0.000207973 14 8 -0.000050558 -0.000237105 -0.000042533 15 1 -0.000059724 0.000185336 0.000026260 16 6 0.001342409 0.000562442 0.000347756 17 8 -0.000787709 0.000049005 -0.000800032 18 8 -0.000364484 -0.000301758 0.000093476 19 6 -0.000928138 -0.000554806 -0.000914733 20 1 0.000806526 -0.000018820 0.000661678 21 1 0.000434682 -0.000101800 0.000208617 22 1 -0.000105060 -0.000066311 0.000581902 23 6 0.000313385 -0.000000089 0.000808719 24 6 -0.001150784 -0.001292447 -0.000269470 25 6 -0.000250032 0.000154649 0.000295022 26 6 0.001054616 -0.000520821 -0.000128577 27 6 -0.000536002 -0.000959841 -0.001833654 28 1 -0.000015611 -0.000140538 -0.000085363 29 1 -0.000035609 -0.000034681 -0.000046719 30 1 0.000070009 -0.000008305 0.000142778 31 1 0.000416147 -0.000021812 -0.000229583 32 1 0.000188799 0.000056855 -0.000540958 33 8 0.001274692 0.000754233 0.000588341 34 8 0.000348620 0.001620264 0.000037769 35 8 -0.000503353 0.000049452 0.000344523 36 1 0.000490832 -0.000118976 -0.000166719 37 8 -0.000413905 0.000820969 0.000014921 38 1 0.000712565 -0.000080148 0.000004278 39 6 -0.000592933 0.001300408 -0.002508729 40 8 -0.000258148 -0.000379582 0.000979179 41 8 0.000144742 -0.000871367 0.001074109 42 6 0.000017998 -0.000132351 -0.000015386 43 1 0.000006522 -0.000058772 0.000026926 44 1 -0.000066480 0.000094337 -0.000013438 45 1 0.000090375 -0.000054574 -0.000046799 46 6 0.001043499 0.000655709 0.000496361 47 6 -0.000254505 -0.000865663 0.000433323 48 6 0.000560571 0.000562040 0.000725045 49 6 -0.000082057 0.000095951 -0.001393502 50 6 -0.000155843 -0.001468762 0.000719177 51 1 -0.000402846 0.000255067 0.000281964 52 1 0.000273835 -0.000166215 -0.000029632 53 1 -0.000261867 -0.000037022 0.000275944 54 1 0.000010934 0.000611003 -0.000220901 55 1 -0.000188068 -0.000319286 -0.000042448 56 8 0.000363853 -0.000238273 -0.000849429 57 8 -0.000255974 -0.000154950 -0.000521404 58 8 -0.000027131 -0.000537446 0.000239630 59 1 -0.000223436 0.000284310 0.000372422 60 8 0.000497289 -0.001643043 0.000976367 61 1 0.000116486 0.001137439 -0.000771184 62 6 -0.001243593 -0.000470446 -0.002541502 63 8 -0.000410620 0.000938243 0.001015981 64 8 -0.000020562 -0.000140306 0.000763694 65 6 0.000263998 0.000007698 0.000064523 66 1 0.000109098 -0.000014818 -0.000084250 67 1 -0.000154494 -0.000082503 0.000145876 68 1 0.000090655 0.000034270 0.000046517 69 6 -0.000980459 0.001397669 -0.001861338 70 6 -0.000387027 -0.001719610 -0.001276377 71 6 -0.000794915 -0.000314351 -0.001377423 72 6 0.000458980 0.001536075 -0.000664451 73 6 0.000374061 0.000490986 -0.000244304 74 1 0.000296257 -0.000485172 -0.000490479 75 1 0.000018093 -0.000349006 0.000375664 76 1 0.000271763 -0.000241183 0.000450609 77 1 -0.000071844 0.000205765 0.000121373 78 1 0.000056993 -0.000406951 -0.000569255 79 8 0.000355655 -0.000301711 0.000467565 80 8 -0.000846675 -0.001272242 -0.000017625 81 1 0.000198178 0.000046051 0.001291181 82 8 -0.001019000 0.001623221 0.002718431 83 1 0.000091456 0.000786208 -0.000417825 84 8 0.000821132 -0.000473886 0.000539741 85 1 -0.000097666 0.000944129 -0.000177172 86 6 0.003295188 -0.003425607 0.004327925 87 8 -0.000530605 0.000960772 -0.001417618 88 8 -0.001057121 0.001416607 -0.001508412 89 1 -0.000279000 -0.000150132 0.000044026 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327925 RMS 0.000793370 Leave Link 716 at Sat Mar 29 19:00:03 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 0.002767025 RMS 0.000530066 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 = .53007D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 DE= -1.34D-04 DEPred=-7.06D-04 R= 1.90D-01 Trust test= 1.90D-01 RLast= 7.55D-01 DXMaxT set to 1.89D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 -1 0 0 -1 1 1 0 0 ITU= 0 1 0 Eigenvalues --- 0.00149 0.00206 0.00299 0.00413 0.00473 Eigenvalues --- 0.00526 0.00538 0.00571 0.00604 0.00649 Eigenvalues --- 0.00766 0.00811 0.00964 0.01093 0.01240 Eigenvalues --- 0.01273 0.01276 0.01331 0.01349 0.01383 Eigenvalues --- 0.01418 0.01422 0.01469 0.01512 0.01533 Eigenvalues --- 0.01534 0.01569 0.01598 0.01628 0.01721 Eigenvalues --- 0.01781 0.01824 0.01956 0.02058 0.02147 Eigenvalues --- 0.02219 0.02242 0.02388 0.02567 0.02788 Eigenvalues --- 0.02855 0.03077 0.03232 0.03278 0.03509 Eigenvalues --- 0.03647 0.03726 0.04104 0.04330 0.04348 Eigenvalues --- 0.04402 0.04481 0.04530 0.04581 0.04644 Eigenvalues --- 0.04747 0.04877 0.04923 0.04945 0.05050 Eigenvalues --- 0.05070 0.05101 0.05193 0.05248 0.05304 Eigenvalues --- 0.05385 0.05473 0.05488 0.05633 0.05849 Eigenvalues --- 0.05922 0.05953 0.06055 0.06178 0.06326 Eigenvalues --- 0.06359 0.06480 0.06636 0.06679 0.06839 Eigenvalues --- 0.06890 0.06935 0.07097 0.07128 0.07141 Eigenvalues --- 0.07201 0.07336 0.07406 0.07511 0.07986 Eigenvalues --- 0.08192 0.08314 0.08647 0.08806 0.09398 Eigenvalues --- 0.09493 0.09613 0.09707 0.10063 0.10224 Eigenvalues --- 0.10342 0.10572 0.10689 0.10712 0.10773 Eigenvalues --- 0.11202 0.11637 0.11882 0.11940 0.12683 Eigenvalues --- 0.13311 0.14667 0.15308 0.15347 0.15603 Eigenvalues --- 0.15884 0.15897 0.15936 0.15984 0.15994 Eigenvalues --- 0.15997 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16010 0.16032 0.16045 0.16114 Eigenvalues --- 0.16153 0.16227 0.16309 0.16524 0.16786 Eigenvalues --- 0.16932 0.17148 0.17456 0.17618 0.18333 Eigenvalues --- 0.18635 0.19370 0.19465 0.19622 0.20004 Eigenvalues --- 0.20158 0.20249 0.20543 0.20694 0.21315 Eigenvalues --- 0.21794 0.23177 0.23589 0.23776 0.24050 Eigenvalues --- 0.24730 0.24835 0.24983 0.25000 0.25014 Eigenvalues --- 0.25058 0.25216 0.25391 0.25514 0.25795 Eigenvalues --- 0.26022 0.26250 0.26654 0.26821 0.27306 Eigenvalues --- 0.27429 0.27484 0.27674 0.27903 0.27994 Eigenvalues --- 0.28154 0.28288 0.28491 0.28844 0.29934 Eigenvalues --- 0.30381 0.30501 0.30563 0.30642 0.30678 Eigenvalues --- 0.30721 0.30747 0.30799 0.30848 0.30876 Eigenvalues --- 0.30918 0.31030 0.31069 0.31128 0.31148 Eigenvalues --- 0.31157 0.31275 0.31390 0.31489 0.31552 Eigenvalues --- 0.31687 0.31748 0.31774 0.31857 0.31917 Eigenvalues --- 0.31938 0.31948 0.31976 0.32203 0.32501 Eigenvalues --- 0.32996 0.33697 0.35295 0.35959 0.37011 Eigenvalues --- 0.37527 0.38349 0.38627 0.39990 0.40555 Eigenvalues --- 0.40689 0.40780 0.41010 0.41406 0.41543 Eigenvalues --- 0.41921 0.42060 0.42173 0.42529 0.42863 Eigenvalues --- 0.43069 0.43397 0.43523 0.43830 0.44341 Eigenvalues --- 0.44650 0.44810 0.45036 0.45963 0.46355 Eigenvalues --- 0.48524 0.50526 0.51973 0.52697 0.53164 Eigenvalues --- 0.53182 0.53223 0.53379 0.53718 0.53831 Eigenvalues --- 0.53852 0.53967 0.54042 0.54173 0.54371 Eigenvalues --- 0.54495 0.57910 0.88499 0.89939 0.90606 Eigenvalues --- 0.91516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.85951932D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.72D-04 SmlDif= 1.00D-05 RMS Error= 0.1999560520D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.45203 0.11755 -0.39793 0.64511 0.18324 Iteration 1 RMS(Cart)= 0.11136177 RMS(Int)= 0.01687020 Iteration 2 RMS(Cart)= 0.01763117 RMS(Int)= 0.00189483 Iteration 3 RMS(Cart)= 0.00186745 RMS(Int)= 0.00004540 Iteration 4 RMS(Cart)= 0.00002370 RMS(Int)= 0.00003863 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003863 ITry= 1 IFail=0 DXMaxC= 6.54D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54032 0.00018 0.00130 -0.00042 0.00089 2.54120 R2 2.58193 -0.00056 -0.00223 0.00020 -0.00203 2.57990 R3 2.85478 0.00025 -0.00009 0.00099 0.00090 2.85568 R4 2.89982 0.00043 -0.00160 -0.00049 -0.00211 2.89771 R5 2.07450 -0.00040 -0.00156 -0.00074 -0.00230 2.07219 R6 2.72283 -0.00058 0.00066 0.00346 0.00414 2.72696 R7 2.63578 0.00257 0.00087 -0.00245 -0.00158 2.63420 R8 2.89804 0.00031 -0.00002 0.00087 0.00086 2.89889 R9 2.06311 0.00005 0.00092 -0.00069 0.00023 2.06334 R10 2.69384 -0.00092 -0.00189 -0.00269 -0.00458 2.68926 R11 2.84495 0.00038 0.00009 0.00074 0.00083 2.84578 R12 2.07848 0.00003 0.00092 -0.00131 -0.00040 2.07808 R13 2.70670 0.00007 0.00003 0.00187 0.00190 2.70860 R14 2.05040 0.00002 0.00004 -0.00029 -0.00026 2.05014 R15 2.71421 0.00032 -0.00425 0.00059 -0.00365 2.71056 R16 1.83995 -0.00005 -0.00084 0.00014 -0.00070 1.83925 R17 1.83330 -0.00001 -0.00008 0.00012 0.00004 1.83334 R18 2.54263 0.00034 -0.00080 0.00037 -0.00043 2.54219 R19 2.28476 0.00014 0.00132 -0.00066 0.00066 2.28542 R20 2.72582 0.00015 -0.00359 0.00229 -0.00130 2.72452 R21 2.05663 0.00061 0.00322 -0.00090 0.00232 2.05895 R22 2.06191 0.00012 0.00163 -0.00115 0.00047 2.06238 R23 2.06915 -0.00043 -0.00421 0.00118 -0.00304 2.06611 R24 2.89247 -0.00003 -0.00113 0.00277 0.00164 2.89411 R25 2.08304 -0.00002 0.00074 -0.00057 0.00016 2.08320 R26 2.69842 -0.00013 0.00010 -0.00135 -0.00125 2.69717 R27 2.88369 0.00058 0.00140 -0.00096 0.00044 2.88414 R28 2.90832 0.00014 0.00175 -0.00242 -0.00066 2.90766 R29 2.06267 0.00055 0.00204 -0.00017 0.00187 2.06454 R30 2.66106 -0.00129 -0.00445 0.00037 -0.00405 2.65700 R31 2.69982 0.00033 0.00391 -0.00267 0.00124 2.70106 R32 2.91872 -0.00031 0.00004 -0.00037 -0.00031 2.91841 R33 2.06762 0.00004 0.00057 -0.00054 0.00004 2.06766 R34 2.67750 0.00000 -0.00014 0.00026 0.00012 2.67762 R35 2.91752 0.00096 0.00233 -0.00106 0.00124 2.91876 R36 2.07671 0.00015 -0.00042 -0.00022 -0.00064 2.07607 R37 2.65190 0.00032 0.00216 0.00145 0.00361 2.65551 R38 2.05937 -0.00036 0.00085 -0.00098 -0.00013 2.05923 R39 2.71374 0.00037 0.00350 -0.00156 0.00194 2.71568 R40 1.83597 0.00027 0.00066 0.00001 0.00068 1.83665 R41 1.85114 -0.00051 -0.00187 -0.00073 -0.00260 1.84854 R42 2.52633 -0.00053 -0.00087 -0.00115 -0.00202 2.52431 R43 2.29627 0.00051 0.00064 0.00029 0.00093 2.29720 R44 2.72132 0.00012 0.00065 0.00034 0.00099 2.72231 R45 2.06533 0.00005 0.00034 -0.00044 -0.00011 2.06522 R46 2.06474 0.00009 0.00054 -0.00047 0.00007 2.06481 R47 2.05882 0.00011 0.00056 -0.00049 0.00007 2.05889 R48 2.90671 -0.00039 0.00293 -0.00128 0.00166 2.90836 R49 2.07271 -0.00055 -0.00062 -0.00121 -0.00182 2.07089 R50 2.70305 -0.00023 -0.00379 0.00160 -0.00217 2.70088 R51 2.87154 0.00063 0.00269 -0.00063 0.00206 2.87360 R52 2.93731 -0.00054 -0.00161 0.00018 -0.00145 2.93586 R53 2.06427 0.00001 -0.00002 -0.00051 -0.00053 2.06374 R54 2.69161 0.00069 0.00094 0.00205 0.00298 2.69459 R55 2.66231 -0.00002 0.00125 -0.00256 -0.00131 2.66100 R56 2.89535 0.00047 -0.00043 0.00151 0.00108 2.89643 R57 2.07454 0.00012 0.00091 -0.00052 0.00039 2.07493 R58 2.67337 -0.00059 -0.00077 -0.00090 -0.00166 2.67170 R59 2.95984 0.00061 -0.00242 0.00102 -0.00140 2.95843 R60 2.07277 -0.00001 0.00092 -0.00174 -0.00082 2.07195 R61 2.68454 -0.00013 0.00182 0.00202 0.00385 2.68839 R62 2.06215 0.00009 0.00087 -0.00071 0.00016 2.06231 R63 2.69763 0.00039 0.00211 -0.00062 0.00149 2.69912 R64 1.84052 -0.00023 0.00017 0.00006 0.00023 1.84076 R65 1.83609 0.00093 0.00228 -0.00070 0.00158 1.83767 R66 2.52642 0.00144 0.00389 -0.00101 0.00287 2.52929 R67 2.29323 -0.00073 -0.00097 0.00032 -0.00064 2.29259 R68 2.73742 -0.00016 -0.00122 0.00164 0.00042 2.73784 R69 2.06354 0.00012 0.00070 -0.00056 0.00014 2.06368 R70 2.06298 0.00011 0.00091 -0.00060 0.00031 2.06329 R71 2.05906 0.00008 0.00068 -0.00071 -0.00002 2.05904 R72 2.92267 0.00053 -0.00217 0.00195 -0.00016 2.92251 R73 2.07110 -0.00012 0.00103 -0.00105 -0.00003 2.07108 R74 2.70690 -0.00138 -0.00198 -0.00059 -0.00250 2.70440 R75 2.92286 -0.00003 -0.00068 0.00105 0.00036 2.92323 R76 2.90414 0.00227 0.01014 0.00339 0.01352 2.91766 R77 2.06985 0.00053 0.00083 0.00013 0.00096 2.07081 R78 2.75378 -0.00010 -0.00061 0.00114 0.00049 2.75427 R79 2.59756 -0.00173 -0.00260 -0.00139 -0.00399 2.59357 R80 2.91916 -0.00129 -0.00273 -0.00325 -0.00599 2.91317 R81 2.07907 -0.00032 -0.00376 0.00027 -0.00349 2.07558 R82 2.68708 0.00184 0.01231 -0.00192 0.01038 2.69746 R83 2.90283 0.00078 0.00290 -0.00215 0.00069 2.90352 R84 2.07081 0.00048 0.00020 0.00041 0.00060 2.07141 R85 2.67268 -0.00022 -0.00172 -0.00077 -0.00248 2.67019 R86 2.07127 0.00004 0.00028 -0.00041 -0.00013 2.07114 R87 1.84216 0.00077 0.00461 -0.00118 0.00343 1.84560 R88 1.83394 0.00011 -0.00356 0.00162 -0.00194 1.83200 R89 1.85054 0.00011 -0.00146 0.00057 -0.00089 1.84965 R90 2.52873 0.00043 0.00089 0.00002 0.00091 2.52964 R91 2.28784 -0.00057 0.00038 -0.00083 -0.00045 2.28739 R92 1.85996 -0.00028 -0.00014 -0.00031 -0.00045 1.85951 A1 2.17426 -0.00018 -0.00323 0.00143 -0.00174 2.17252 A2 2.11873 -0.00022 -0.00831 0.00121 -0.00714 2.11158 A3 1.98910 0.00040 0.01159 -0.00268 0.00886 1.99796 A4 1.92710 -0.00047 0.00929 -0.00063 0.00863 1.93573 A5 1.90943 -0.00007 -0.00109 -0.00038 -0.00137 1.90806 A6 1.89303 0.00128 -0.01153 -0.00129 -0.01279 1.88024 A7 1.87383 -0.00023 -0.00126 -0.00281 -0.00405 1.86978 A8 1.92640 -0.00057 0.01116 0.00409 0.01523 1.94163 A9 1.93423 0.00004 -0.00658 0.00101 -0.00555 1.92868 A10 1.90082 0.00008 -0.00159 -0.00020 -0.00175 1.89907 A11 1.90146 -0.00025 0.00103 -0.00276 -0.00173 1.89973 A12 1.94202 0.00058 -0.00564 0.00407 -0.00159 1.94043 A13 1.91457 0.00030 0.00089 0.00202 0.00289 1.91745 A14 1.94363 -0.00068 0.00390 -0.00059 0.00334 1.94697 A15 1.86063 -0.00004 0.00148 -0.00263 -0.00114 1.85949 A16 1.90290 -0.00007 0.00298 -0.00173 0.00131 1.90421 A17 1.88560 -0.00006 0.00047 -0.00002 0.00043 1.88602 A18 1.85465 0.00032 0.00119 0.00010 0.00128 1.85593 A19 1.91390 0.00020 0.00039 0.00071 0.00110 1.91500 A20 1.97873 -0.00028 -0.00347 0.00099 -0.00251 1.97623 A21 1.92497 -0.00011 -0.00132 -0.00015 -0.00146 1.92352 A22 2.12419 -0.00005 0.00175 -0.00144 0.00037 2.12456 A23 2.05923 -0.00016 -0.00221 0.00026 -0.00198 2.05725 A24 2.09920 0.00021 0.00052 0.00098 0.00146 2.10066 A25 2.01721 0.00074 -0.00299 0.00217 -0.00069 2.01651 A26 2.13608 0.00154 -0.00512 0.00399 -0.00113 2.13495 A27 1.88541 -0.00026 0.00080 -0.00278 -0.00198 1.88343 A28 1.88721 -0.00019 -0.00074 -0.00119 -0.00193 1.88528 A29 2.06642 0.00145 0.00977 0.00059 0.01028 2.07670 A30 2.10892 -0.00043 -0.00346 -0.00009 -0.00362 2.10530 A31 2.10763 -0.00102 -0.00623 -0.00013 -0.00644 2.10119 A32 2.11688 0.00277 0.02103 -0.00640 0.01463 2.13150 A33 1.95042 -0.00068 -0.01376 0.00506 -0.00869 1.94173 A34 1.83504 -0.00002 0.00199 -0.00333 -0.00126 1.83378 A35 1.94107 -0.00001 0.01145 -0.00486 0.00662 1.94770 A36 1.93208 -0.00037 -0.00939 0.00365 -0.00567 1.92641 A37 1.90027 0.00082 0.00397 0.00144 0.00538 1.90565 A38 1.90414 0.00025 0.00555 -0.00221 0.00344 1.90758 A39 1.89084 0.00021 -0.00238 -0.00187 -0.00425 1.88658 A40 1.94838 0.00017 0.00257 0.00268 0.00523 1.95361 A41 1.95756 -0.00059 0.00475 -0.00018 0.00457 1.96213 A42 1.91468 -0.00019 -0.00193 0.00070 -0.00124 1.91344 A43 1.85868 -0.00005 -0.00507 -0.00176 -0.00684 1.85184 A44 1.89142 0.00045 0.00153 0.00025 0.00179 1.89322 A45 1.93443 0.00031 0.00178 0.00043 0.00223 1.93667 A46 1.97463 0.00025 0.00412 -0.00286 0.00126 1.97590 A47 1.85636 -0.00063 -0.00458 0.00215 -0.00244 1.85392 A48 1.84207 -0.00028 -0.00022 -0.00330 -0.00352 1.83855 A49 1.90554 -0.00002 -0.00155 -0.00055 -0.00210 1.90344 A50 1.95131 0.00038 0.00042 0.00417 0.00460 1.95590 A51 1.94461 -0.00002 0.00256 0.00185 0.00441 1.94902 A52 1.87118 0.00023 0.00036 -0.00029 0.00006 1.87124 A53 1.92790 -0.00018 -0.00050 0.00068 0.00020 1.92810 A54 1.89061 -0.00019 -0.00127 -0.00089 -0.00214 1.88847 A55 1.97330 0.00013 -0.00241 -0.00221 -0.00463 1.96867 A56 1.85052 0.00004 0.00130 0.00085 0.00215 1.85267 A57 1.92318 -0.00014 -0.00107 0.00653 0.00540 1.92858 A58 1.89149 0.00017 0.00305 0.00239 0.00543 1.89691 A59 1.96854 -0.00059 -0.00434 -0.00674 -0.01103 1.95750 A60 1.87988 -0.00001 0.00810 -0.00181 0.00625 1.88613 A61 1.94773 0.00058 -0.00634 -0.00403 -0.01031 1.93742 A62 1.84860 0.00002 0.00154 0.00388 0.00541 1.85401 A63 1.89787 0.00021 0.01897 0.00915 0.02822 1.92609 A64 1.87067 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0.00023 -0.03498 0.00346 -0.03153 -0.03684 D137 3.13638 0.00041 -0.03052 0.00063 -0.02990 3.10648 D138 1.54287 0.00015 -0.00323 0.01558 0.01234 1.55520 D139 -0.50487 -0.00010 -0.00387 0.01598 0.01210 -0.49276 D140 -2.64114 0.00022 -0.00201 0.01838 0.01636 -2.62478 D141 -0.50141 0.00019 -0.00397 0.01508 0.01111 -0.49030 D142 -2.54914 -0.00005 -0.00461 0.01548 0.01087 -2.53827 D143 1.59777 0.00026 -0.00275 0.01788 0.01513 1.61290 D144 -2.62422 0.00023 -0.00273 0.01700 0.01426 -2.60996 D145 1.61123 -0.00002 -0.00337 0.01740 0.01403 1.62526 D146 -0.52504 0.00030 -0.00151 0.01980 0.01828 -0.50676 D147 -0.62270 0.00007 0.01008 -0.01292 -0.00291 -0.62561 D148 -2.72797 0.00018 0.01012 -0.01306 -0.00298 -2.73095 D149 1.47915 -0.00042 0.01016 -0.01526 -0.00512 1.47402 D150 -2.42836 -0.00009 0.02443 -0.01845 0.00599 -2.42236 D151 -0.31151 -0.00033 0.02339 -0.01830 0.00508 -0.30643 D152 1.69969 0.00005 0.02220 -0.01699 0.00520 1.70490 D153 0.98557 -0.00040 0.00081 -0.01032 -0.00951 0.97606 D154 3.06593 0.00003 0.00238 -0.00417 -0.00178 3.06415 D155 -1.15297 -0.00005 0.00536 -0.01035 -0.00499 -1.15796 D156 3.02484 -0.00030 -0.00002 -0.01007 -0.01008 3.01476 D157 -1.17798 0.00014 0.00156 -0.00391 -0.00236 -1.18034 D158 0.88630 0.00006 0.00453 -0.01009 -0.00556 0.88074 D159 -1.16326 -0.00038 0.00007 -0.01264 -0.01257 -1.17583 D160 0.91711 0.00006 0.00164 -0.00648 -0.00484 0.91226 D161 2.98139 -0.00002 0.00462 -0.01267 -0.00805 2.97334 D162 1.12536 -0.00009 0.00348 -0.01362 -0.01014 1.11522 D163 -3.03753 -0.00025 0.00426 -0.00987 -0.00561 -3.04315 D164 -0.97451 0.00004 0.00562 -0.01210 -0.00648 -0.98099 D165 -2.44304 0.00058 -0.00833 0.00853 0.00020 -2.44284 D166 -0.36532 0.00014 -0.00762 0.00338 -0.00424 -0.36956 D167 1.74790 0.00021 -0.00639 0.00433 -0.00207 1.74583 D168 1.76304 0.00008 -0.01290 0.00561 -0.00730 1.75574 D169 -2.44243 -0.00036 -0.01219 0.00046 -0.01174 -2.45417 D170 -0.32921 -0.00029 -0.01096 0.00140 -0.00957 -0.33878 D171 -0.34842 0.00007 -0.01475 0.01101 -0.00374 -0.35216 D172 1.72930 -0.00037 -0.01404 0.00586 -0.00818 1.72112 D173 -2.44067 -0.00030 -0.01281 0.00681 -0.00601 -2.44668 D174 2.25006 -0.00016 0.02256 -0.05115 -0.02859 2.22147 D175 0.11764 -0.00017 0.02660 -0.05439 -0.02778 0.08985 D176 -1.98367 -0.00019 0.02666 -0.05459 -0.02794 -2.01161 D177 2.73067 -0.00065 -0.01501 0.03269 0.01770 2.74837 D178 -1.46255 0.00009 -0.00945 0.02346 0.01398 -1.44857 D179 0.65646 -0.00018 -0.01329 0.02459 0.01131 0.66777 D180 -3.07257 -0.00003 -0.00518 -0.00743 -0.01261 -3.08518 D181 0.06892 -0.00022 -0.00982 -0.00448 -0.01431 0.05461 D182 -1.04893 0.00009 0.04798 -0.02088 0.02709 -1.02184 D183 1.06321 0.00018 0.04824 -0.02156 0.02668 1.08989 D184 -3.13695 0.00012 0.04637 -0.02051 0.02586 -3.11109 D185 -2.58525 0.00019 -0.00889 -0.01432 -0.02320 -2.60845 D186 1.57614 -0.00003 -0.00937 -0.00787 -0.01723 1.55891 D187 -0.51137 0.00004 -0.01075 -0.00619 -0.01692 -0.52829 D188 1.67136 0.00019 -0.01092 -0.01040 -0.02130 1.65007 D189 -0.45044 -0.00003 -0.01140 -0.00396 -0.01533 -0.46576 D190 -2.53794 0.00005 -0.01278 -0.00228 -0.01502 -2.55296 D191 -0.52398 -0.00010 -0.00877 -0.01398 -0.02274 -0.54672 D192 -2.64578 -0.00032 -0.00925 -0.00753 -0.01677 -2.66254 D193 1.54990 -0.00024 -0.01064 -0.00585 -0.01646 1.53344 D194 -0.65614 -0.00004 0.01255 -0.00769 0.00490 -0.65124 D195 -2.71201 -0.00024 0.00984 -0.00550 0.00436 -2.70765 D196 1.56520 0.00059 0.01086 -0.00169 0.00919 1.57440 D197 2.46512 -0.00113 -0.01334 -0.01539 -0.02871 2.43641 D198 -0.74683 0.00095 0.01320 0.01776 0.03099 -0.71584 D199 -1.74771 -0.00079 -0.01155 -0.01224 -0.02379 -1.77150 D200 1.32353 0.00129 0.01500 0.02090 0.03591 1.35943 D201 0.23614 -0.00113 -0.01151 -0.01453 -0.02607 0.21007 D202 -2.97581 0.00095 0.01504 0.01862 0.03363 -2.94218 D203 1.52465 0.00049 -0.00645 0.03276 0.02635 1.55101 D204 -0.57400 0.00041 -0.00921 0.03954 0.03037 -0.54362 D205 -2.63709 -0.00036 -0.01598 0.03132 0.01532 -2.62177 D206 -0.53418 -0.00021 -0.01330 0.02918 0.01595 -0.51823 D207 -2.63283 -0.00029 -0.01606 0.03596 0.01996 -2.61286 D208 1.58726 -0.00106 -0.02283 0.02775 0.00491 1.59218 D209 -2.64476 0.00079 -0.00255 0.03091 0.02842 -2.61634 D210 1.53977 0.00071 -0.00531 0.03769 0.03244 1.57221 D211 -0.52332 -0.00006 -0.01208 0.02948 0.01739 -0.50593 D212 1.19570 0.00055 -0.00157 -0.00247 -0.00402 1.19168 D213 -0.88473 -0.00029 -0.01019 -0.00717 -0.01732 -0.90205 D214 -2.92634 -0.00013 -0.01666 -0.00170 -0.01833 -2.94467 D215 0.55861 0.00026 0.00907 0.01466 0.02371 0.58232 D216 2.68929 0.00060 0.01341 0.01608 0.02950 2.71880 D217 -1.55495 0.00032 0.01831 0.01308 0.03139 -1.52356 D218 -0.52813 0.00031 0.01893 -0.04180 -0.02275 -0.55088 D219 1.50432 0.00028 0.02274 -0.04533 -0.02253 1.48179 D220 -2.77040 -0.00011 0.02685 -0.04373 -0.01680 -2.78720 D221 1.56306 0.00000 0.01875 -0.04527 -0.02647 1.53659 D222 -2.68767 -0.00003 0.02256 -0.04880 -0.02625 -2.71393 D223 -0.67920 -0.00042 0.02667 -0.04720 -0.02052 -0.69972 D224 -2.59804 -0.00107 0.01429 -0.05064 -0.03630 -2.63433 D225 -0.56559 -0.00110 0.01809 -0.05418 -0.03608 -0.60167 D226 1.44288 -0.00149 0.02220 -0.05257 -0.03035 1.41253 D227 -3.00100 0.00003 -0.50407 0.09697 -0.40704 2.87515 D228 -0.87417 -0.00030 -0.50364 0.09437 -0.40932 -1.28349 D229 1.23839 -0.00091 -0.50805 0.08687 -0.42118 0.81721 D230 -1.04816 0.00047 -0.00470 0.03611 0.03143 -1.01673 D231 1.04018 0.00029 -0.00527 0.03195 0.02674 1.06692 D232 3.12179 0.00034 -0.00223 0.03268 0.03047 -3.13092 D233 -3.07335 0.00007 -0.00566 0.03640 0.03077 -3.04258 D234 -0.98501 -0.00012 -0.00622 0.03225 0.02608 -0.95893 D235 1.09660 -0.00007 -0.00318 0.03297 0.02981 1.12642 D236 1.16974 0.00024 -0.00297 0.03486 0.03190 1.20164 D237 -3.02510 0.00006 -0.00354 0.03071 0.02721 -2.99789 D238 -0.94349 0.00011 -0.00050 0.03143 0.03094 -0.91254 D239 1.13192 -0.00065 -0.02574 -0.00572 -0.03148 1.10044 D240 -1.08476 -0.00044 -0.02178 -0.00086 -0.02265 -1.10741 D241 -3.13706 -0.00042 -0.02182 -0.00159 -0.02340 3.12273 D242 -0.03958 0.00097 0.01086 0.02313 0.03397 -0.00561 D243 -3.11138 -0.00111 -0.01553 -0.00976 -0.02527 -3.13665 Item Value Threshold Converged? Maximum Force 0.002767 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.654439 0.001800 NO RMS Displacement 0.112491 0.001200 NO Predicted change in Energy=-7.869778D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:00:03 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 -7.215008 -0.017068 0.952557 2 6 0 -5.563980 0.293413 -0.727489 3 6 0 -6.333510 1.554102 -1.139564 4 6 0 -7.836792 1.251139 -1.099552 5 6 0 -8.166081 0.560885 0.197722 6 1 0 -6.037972 1.832174 -2.153232 7 1 0 -8.378756 2.206087 -1.159776 8 1 0 -9.185007 0.550569 0.570104 9 1 0 -5.857810 -0.563788 -1.344989 10 8 0 -5.886269 -0.037246 0.639691 11 8 0 -4.202964 0.565798 -0.856169 12 8 0 -5.999909 2.656349 -0.303522 13 1 0 -6.360425 2.479483 0.583065 14 8 0 -8.117267 0.448980 -2.253811 15 1 0 -8.974731 0.016156 -2.117315 16 6 0 -7.554869 -0.650269 2.281900 17 8 0 -6.927567 -1.784139 2.643265 18 8 0 -8.377781 -0.147150 3.011501 19 6 0 -6.287127 -2.646074 1.681206 20 1 0 -5.240888 -2.375127 1.543060 21 1 0 -6.367319 -3.649866 2.101976 22 1 0 -6.796284 -2.617989 0.714067 23 6 0 -2.264855 -0.888690 -0.612455 24 6 0 -0.769524 0.857946 -1.238610 25 6 0 -1.607800 1.932499 -0.524384 26 6 0 -2.480102 1.324239 0.595498 27 6 0 -3.231277 0.077384 0.079073 28 1 0 -1.568610 -1.279154 0.147827 29 1 0 -2.272082 2.375279 -1.272621 30 1 0 -1.825631 1.010435 1.420202 31 1 0 -3.725400 -0.418596 0.914112 32 1 0 -0.316736 1.256840 -2.149348 33 8 0 -1.527879 -0.250443 -1.654874 34 8 0 0.266286 0.487618 -0.325937 35 8 0 -0.777106 2.983773 -0.063430 36 1 0 -0.114129 2.578417 0.520317 37 8 0 -3.374509 2.261966 1.138998 38 1 0 -4.036459 2.460971 0.446822 39 6 0 -2.977170 -2.104670 -1.198413 40 8 0 -2.263579 -2.692511 -2.162574 41 8 0 -4.042849 -2.520199 -0.786812 42 6 0 -2.848567 -3.878075 -2.734866 43 1 0 -2.981805 -4.645659 -1.968430 44 1 0 -3.817322 -3.644825 -3.183187 45 1 0 -2.142110 -4.209635 -3.495154 46 6 0 2.654331 0.505919 -0.714328 47 6 0 3.634699 -0.877041 0.936130 48 6 0 2.889863 -2.028933 0.206747 49 6 0 1.433437 -1.630653 -0.056768 50 6 0 1.346887 -0.292092 -0.864025 51 1 0 3.401695 0.070322 -1.387104 52 1 0 2.889408 -2.894692 0.882084 53 1 0 0.956227 -2.426600 -0.640633 54 1 0 1.162082 -0.497751 -1.919747 55 1 0 3.534893 -0.977988 2.018951 56 8 0 3.099332 0.411081 0.640558 57 8 0 4.987834 -0.929657 0.549978 58 8 0 3.481849 -2.359777 -1.033791 59 1 0 4.374410 -2.695601 -0.835290 60 8 0 0.789893 -1.520547 1.207202 61 1 0 0.375067 -0.641120 1.221125 62 6 0 2.443632 1.947681 -1.149407 63 8 0 2.666660 2.848128 -0.184583 64 8 0 2.100996 2.214696 -2.282158 65 6 0 2.400724 4.222712 -0.557173 66 1 0 3.013297 4.507883 -1.415088 67 1 0 1.342583 4.333214 -0.802646 68 1 0 2.662208 4.810666 0.322121 69 6 0 7.300588 -1.353484 1.097209 70 6 0 7.470337 0.533023 -0.400318 71 6 0 6.654156 1.484989 0.500474 72 6 0 6.207754 0.787674 1.800844 73 6 0 5.972349 -0.711690 1.561560 74 1 0 7.850825 -1.681920 1.986317 75 1 0 5.764497 1.809631 -0.055844 76 1 0 7.040296 0.878241 2.508094 77 1 0 5.645758 -1.185421 2.494369 78 1 0 6.804219 -0.022544 -1.069994 79 8 0 8.172811 -0.428790 0.439769 80 8 0 8.398903 1.191726 -1.166809 81 1 0 8.702501 1.947109 -0.627304 82 8 0 7.482106 2.607819 0.802668 83 1 0 6.917484 3.313191 1.154080 84 8 0 5.113435 1.447359 2.404057 85 1 0 4.351238 1.402694 1.791604 86 6 0 7.092633 -2.604442 0.211334 87 8 0 7.944776 -2.671083 -0.818877 88 8 0 6.253767 -3.450098 0.426551 89 1 0 8.516121 -1.871977 -0.761657 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1286348 0.0230783 0.0217491 Leave Link 202 at Sat Mar 29 19:00:03 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 7778.4869827943 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 Sat Mar 29 19:00:04 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= 1.03D-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= 711 711 711 711 711 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:00:06 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 Sat Mar 29 19:00:06 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= -0.014303 0.000105 -0.001790 Rot= 0.999997 -0.002201 0.000512 0.000939 Ang= -0.28 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86976982887 Leave Link 401 at Sat Mar 29 19:00:12 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= -2856.90282824543 DIIS: error= 6.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.90282824543 IErMin= 1 ErrMin= 6.32D-03 ErrMax= 6.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-02 BMatP= 3.76D-02 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.32D-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=4.04D-04 MaxDP=5.76D-02 OVMax= 3.74D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.04D-04 CP: 9.99D-01 E= -2856.97128873183 Delta-E= -0.068460486400 Rises=F Damp=F DIIS: error= 7.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97128873183 IErMin= 2 ErrMin= 7.62D-04 ErrMax= 7.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-03 BMatP= 3.76D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.62D-03 Coeff-Com: -0.329D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.327D-01 0.103D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.89D-05 MaxDP=1.20D-02 DE=-6.85D-02 OVMax= 7.47D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 8.48D-05 CP: 9.99D-01 1.07D+00 E= -2856.97126998579 Delta-E= 0.000018746035 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97128873183 IErMin= 2 ErrMin= 7.62D-04 ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-03 BMatP= 1.09D-03 IDIUse=3 WtCom= 2.24D-01 WtEn= 7.76D-01 Coeff-Com: -0.454D-01 0.609D+00 0.437D+00 Coeff-En: 0.000D+00 0.505D+00 0.495D+00 Coeff: -0.101D-01 0.528D+00 0.482D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.61D-05 MaxDP=7.89D-03 DE= 1.87D-05 OVMax= 6.19D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.70D-05 CP: 9.99D-01 1.09D+00 4.33D-01 E= -2856.97247594483 Delta-E= -0.001205959037 Rises=F Damp=F DIIS: error= 3.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97247594483 IErMin= 4 ErrMin= 3.20D-04 ErrMax= 3.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-04 BMatP= 1.09D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03 Coeff-Com: -0.189D-01 0.196D+00 0.288D+00 0.534D+00 Coeff-En: 0.000D+00 0.000D+00 0.812D-01 0.919D+00 Coeff: -0.188D-01 0.196D+00 0.288D+00 0.536D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=1.40D-03 DE=-1.21D-03 OVMax= 3.14D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 9.42D-06 CP: 9.99D-01 1.09D+00 5.53D-01 6.61D-01 E= -2856.97261288692 Delta-E= -0.000136942090 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97261288692 IErMin= 5 ErrMin= 1.32D-04 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 1.99D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: -0.675D-02 0.540D-01 0.137D+00 0.358D+00 0.457D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.256D-01 0.974D+00 Coeff: -0.675D-02 0.539D-01 0.137D+00 0.358D+00 0.458D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.38D-06 MaxDP=5.30D-04 DE=-1.37D-04 OVMax= 9.26D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97249953106 Delta-E= 0.000113355864 Rises=F Damp=F DIIS: error= 7.79D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97249953106 IErMin= 1 ErrMin= 7.79D-05 ErrMax= 7.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-06 BMatP= 8.10D-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=5.38D-06 MaxDP=5.30D-04 DE= 1.13D-04 OVMax= 5.29D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.27D-05 CP: 1.00D+00 E= -2856.97250303912 Delta-E= -0.000003508059 Rises=F Damp=F DIIS: error= 6.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97250303912 IErMin= 2 ErrMin= 6.14D-05 ErrMax= 6.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-06 BMatP= 8.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D+00 0.589D+00 Coeff: 0.411D+00 0.589D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=4.22D-04 DE=-3.51D-06 OVMax= 7.05D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.08D-06 CP: 1.00D+00 9.80D-01 E= -2856.97250381195 Delta-E= -0.000000772829 Rises=F Damp=F DIIS: error= 6.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97250381195 IErMin= 2 ErrMin= 6.14D-05 ErrMax= 6.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-06 BMatP= 4.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.960D-02 0.470D+00 0.520D+00 Coeff: 0.960D-02 0.470D+00 0.520D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=2.26D-04 DE=-7.73D-07 OVMax= 3.70D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.47D-07 CP: 1.00D+00 9.98D-01 5.38D-01 E= -2856.97250680968 Delta-E= -0.000002997733 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97250680968 IErMin= 4 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 4.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-02 0.275D+00 0.321D+00 0.409D+00 Coeff: -0.494D-02 0.275D+00 0.321D+00 0.409D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.86D-07 MaxDP=3.48D-05 DE=-3.00D-06 OVMax= 3.99D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 1.00D+00 9.99D-01 5.45D-01 4.63D-01 E= -2856.97250690121 Delta-E= -0.000000091530 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97250690121 IErMin= 5 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-02 0.120D+00 0.141D+00 0.212D+00 0.530D+00 Coeff: -0.300D-02 0.120D+00 0.141D+00 0.212D+00 0.530D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.13D-08 MaxDP=8.52D-06 DE=-9.15D-08 OVMax= 9.59D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.84D-08 CP: 1.00D+00 9.99D-01 5.43D-01 4.76D-01 7.58D-01 E= -2856.97250690281 Delta-E= -0.000000001597 Rises=F Damp=F DIIS: error= 6.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97250690281 IErMin= 6 ErrMin= 6.00D-07 ErrMax= 6.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-10 BMatP= 2.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-02 0.427D-01 0.505D-01 0.841D-01 0.319D+00 0.505D+00 Coeff: -0.126D-02 0.427D-01 0.505D-01 0.841D-01 0.319D+00 0.505D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.66D-08 MaxDP=2.94D-06 DE=-1.60D-09 OVMax= 4.18D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 1.00D+00 9.99D-01 5.43D-01 4.79D-01 8.05D-01 CP: 7.68D-01 E= -2856.97250690326 Delta-E= -0.000000000455 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97250690326 IErMin= 7 ErrMin= 2.56D-07 ErrMax= 2.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-11 BMatP= 4.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-03 0.257D-02 0.328D-02 0.102D-01 0.951D-01 0.319D+00 Coeff-Com: 0.570D+00 Coeff: -0.188D-03 0.257D-02 0.328D-02 0.102D-01 0.951D-01 0.319D+00 Coeff: 0.570D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=1.13D-06 DE=-4.55D-10 OVMax= 1.56D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.33D-09 CP: 1.00D+00 9.99D-01 5.43D-01 4.82D-01 8.15D-01 CP: 8.22D-01 6.94D-01 E= -2856.97250690330 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 5.42D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97250690330 IErMin= 8 ErrMin= 5.42D-08 ErrMax= 5.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-12 BMatP= 7.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.556D-04-0.402D-02-0.460D-02-0.529D-02 0.109D-01 0.108D+00 Coeff-Com: 0.311D+00 0.584D+00 Coeff: 0.556D-04-0.402D-02-0.460D-02-0.529D-02 0.109D-01 0.108D+00 Coeff: 0.311D+00 0.584D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.56D-09 MaxDP=2.60D-07 DE=-3.64D-11 OVMax= 3.63D-07 SCF Done: E(RB3LYP) = -2856.97250690 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0086 KE= 2.832504074049D+03 PE=-2.224907881595D+04 EE= 8.781115252206D+03 Leave Link 502 at Sat Mar 29 19:03:33 2014, MaxMem= 1048576000 cpu: 1602.2 (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 Sat Mar 29 19:03:34 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 Sat Mar 29 19:03:34 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 Sat Mar 29 19:04:29 2014, MaxMem= 1048576000 cpu: 440.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.50499817D-03-1.56723060D-01-7.32795297D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000356710 -0.000290934 0.000341314 2 6 -0.000770518 -0.000750418 0.000804992 3 6 -0.000390483 0.000081929 -0.000446815 4 6 0.000005946 0.000007669 -0.000272207 5 6 -0.000038424 0.000076753 0.000044399 6 1 -0.000159847 -0.000050908 -0.000147567 7 1 -0.000098938 0.000056147 0.000058335 8 1 -0.000023086 -0.000069282 0.000011350 9 1 0.000084779 -0.000167476 0.000132219 10 8 -0.000155280 0.000274258 -0.000638692 11 8 0.001517760 0.000859439 -0.000175142 12 8 0.000556939 -0.000434275 -0.000053059 13 1 0.000328075 0.000306853 0.000036848 14 8 0.000111953 0.000023568 0.000306187 15 1 -0.000030678 0.000070501 -0.000036327 16 6 -0.000575250 -0.000430197 -0.000459805 17 8 -0.000019054 0.000044084 -0.000613472 18 8 0.000120403 0.000353498 0.000398066 19 6 0.000122231 0.000122593 0.000241114 20 1 -0.000306313 -0.000203789 -0.000067039 21 1 0.000220769 -0.000064448 0.000118475 22 1 0.000050374 0.000116252 0.000096349 23 6 -0.000326237 0.000201161 0.000100578 24 6 -0.000569770 -0.000292915 -0.000916389 25 6 0.000341162 -0.000266064 0.000366300 26 6 0.000550618 0.000178806 0.000135727 27 6 -0.000713828 -0.000695105 -0.000633925 28 1 0.000009703 0.000088404 0.000265897 29 1 0.000001350 0.000026682 -0.000050593 30 1 0.000078022 0.000273647 -0.000082027 31 1 0.000330167 -0.000114114 0.000057966 32 1 0.000112852 0.000112883 -0.000034269 33 8 0.000557930 0.000414034 0.000195662 34 8 -0.000320194 0.000200948 0.000620597 35 8 -0.000027268 0.000191729 -0.000049025 36 1 0.000096244 -0.000056659 -0.000203548 37 8 0.000029999 -0.000126576 -0.000067067 38 1 -0.000928617 0.000358009 0.000729788 39 6 -0.000323194 -0.000096473 -0.000227945 40 8 0.000083904 -0.000028816 0.000082301 41 8 -0.000136285 0.000068219 0.000233606 42 6 -0.000024158 0.000013106 -0.000048771 43 1 0.000003025 -0.000016950 0.000045318 44 1 -0.000032375 0.000017547 -0.000002246 45 1 0.000048651 -0.000001798 -0.000018673 46 6 0.000181435 -0.000320891 0.000642808 47 6 0.000159175 -0.000119983 -0.000423651 48 6 0.000034243 0.000109187 -0.000088493 49 6 0.000225502 0.000230514 0.000045171 50 6 0.000062930 -0.000396174 -0.000170369 51 1 0.000217834 -0.000016851 0.000016531 52 1 -0.000115720 -0.000049444 0.000112212 53 1 -0.000063447 -0.000016824 -0.000037514 54 1 0.000007066 -0.000085863 -0.000034690 55 1 -0.000012607 0.000022110 0.000155100 56 8 -0.000092636 -0.000106186 0.000183743 57 8 -0.000298977 -0.001431913 -0.000035442 58 8 -0.000088363 -0.000050569 -0.000006670 59 1 0.000071538 0.000250846 -0.000191230 60 8 0.000096167 -0.000393540 -0.000089599 61 1 -0.000228273 0.000312398 0.000063485 62 6 0.000053231 0.000073090 -0.001553815 63 8 0.000032096 0.000437395 0.000463768 64 8 -0.000063606 -0.000016482 0.000841693 65 6 -0.000140915 -0.000515430 -0.000138463 66 1 0.000070011 -0.000000458 -0.000066678 67 1 -0.000111069 0.000016060 0.000147126 68 1 -0.000018626 0.000121568 0.000054787 69 6 0.000020013 -0.000220533 0.000315370 70 6 0.000896818 0.001015021 0.000117045 71 6 -0.001471660 0.000880447 0.002429289 72 6 0.000687201 -0.000911181 0.000169959 73 6 0.000140246 0.000251477 0.000331799 74 1 -0.000103142 0.000126280 0.000316649 75 1 0.000459459 -0.000203254 -0.000569224 76 1 -0.000211341 0.000353557 -0.000313364 77 1 -0.000116673 -0.000416122 -0.000119419 78 1 -0.000189515 0.000181663 0.000485056 79 8 -0.000269222 -0.000203012 -0.000179895 80 8 0.000480910 0.000292620 0.000743293 81 1 0.000011288 0.000750641 -0.001115461 82 8 0.000898818 -0.000742469 -0.002739742 83 1 0.000161035 -0.001289220 0.000910916 84 8 -0.001112801 0.000580354 0.000017729 85 1 0.000636770 0.000402939 -0.000470872 86 6 -0.001692408 0.001111790 -0.000970712 87 8 0.000600000 -0.000285233 0.000160536 88 8 0.000425602 -0.000022796 0.000458707 89 1 0.000021849 -0.000087049 -0.000046255 ------------------------------------------------------------------- Cartesian Forces: Max 0.002739742 RMS 0.000472642 Leave Link 716 at Sat Mar 29 19:04:29 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 0.002059405 RMS 0.000381678 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 = .38168D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 DE= -2.12D-04 DEPred=-7.87D-04 R= 2.69D-01 Trust test= 2.69D-01 RLast= 8.55D-01 DXMaxT set to 1.89D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 -1 0 0 -1 1 1 0 ITU= 0 0 1 0 Eigenvalues --- 0.00157 0.00225 0.00335 0.00413 0.00470 Eigenvalues --- 0.00517 0.00551 0.00584 0.00602 0.00634 Eigenvalues --- 0.00772 0.00831 0.00950 0.01092 0.01199 Eigenvalues --- 0.01273 0.01276 0.01340 0.01364 0.01385 Eigenvalues --- 0.01410 0.01427 0.01492 0.01517 0.01529 Eigenvalues --- 0.01531 0.01558 0.01597 0.01639 0.01759 Eigenvalues --- 0.01783 0.01843 0.01949 0.02042 0.02144 Eigenvalues --- 0.02193 0.02241 0.02399 0.02571 0.02792 Eigenvalues --- 0.02875 0.03075 0.03220 0.03292 0.03559 Eigenvalues --- 0.03619 0.03722 0.04128 0.04342 0.04358 Eigenvalues --- 0.04415 0.04494 0.04526 0.04548 0.04616 Eigenvalues --- 0.04762 0.04869 0.04926 0.04944 0.05042 Eigenvalues --- 0.05071 0.05101 0.05203 0.05278 0.05338 Eigenvalues --- 0.05430 0.05493 0.05497 0.05629 0.05875 Eigenvalues --- 0.05952 0.06005 0.06069 0.06179 0.06329 Eigenvalues --- 0.06471 0.06482 0.06667 0.06695 0.06818 Eigenvalues --- 0.06888 0.06947 0.07098 0.07146 0.07196 Eigenvalues --- 0.07220 0.07360 0.07489 0.07519 0.07977 Eigenvalues --- 0.08238 0.08338 0.08658 0.08768 0.09410 Eigenvalues --- 0.09503 0.09652 0.09748 0.10075 0.10229 Eigenvalues --- 0.10343 0.10538 0.10693 0.10766 0.10887 Eigenvalues --- 0.11248 0.11615 0.11926 0.12022 0.12757 Eigenvalues --- 0.13338 0.14593 0.15196 0.15393 0.15748 Eigenvalues --- 0.15883 0.15916 0.15972 0.15981 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16009 0.16018 0.16031 0.16044 0.16109 Eigenvalues --- 0.16225 0.16300 0.16440 0.16558 0.16892 Eigenvalues --- 0.17040 0.17125 0.17517 0.18158 0.18378 Eigenvalues --- 0.18602 0.19298 0.19540 0.19696 0.20075 Eigenvalues --- 0.20165 0.20247 0.20563 0.20703 0.21290 Eigenvalues --- 0.22084 0.23252 0.23587 0.23788 0.23961 Eigenvalues --- 0.24734 0.24845 0.25000 0.25011 0.25018 Eigenvalues --- 0.25107 0.25209 0.25477 0.25577 0.25822 Eigenvalues --- 0.26033 0.26321 0.26725 0.26892 0.27314 Eigenvalues --- 0.27418 0.27496 0.27635 0.27884 0.28057 Eigenvalues --- 0.28162 0.28321 0.28504 0.28923 0.29931 Eigenvalues --- 0.30360 0.30496 0.30563 0.30641 0.30691 Eigenvalues --- 0.30724 0.30747 0.30796 0.30841 0.30875 Eigenvalues --- 0.30918 0.31026 0.31072 0.31132 0.31147 Eigenvalues --- 0.31153 0.31298 0.31375 0.31548 0.31628 Eigenvalues --- 0.31689 0.31738 0.31775 0.31854 0.31913 Eigenvalues --- 0.31939 0.31948 0.31975 0.32209 0.32607 Eigenvalues --- 0.33122 0.33697 0.35323 0.35932 0.37019 Eigenvalues --- 0.37972 0.38360 0.38640 0.40036 0.40615 Eigenvalues --- 0.40772 0.40813 0.41157 0.41384 0.41581 Eigenvalues --- 0.41950 0.42069 0.42248 0.42671 0.42950 Eigenvalues --- 0.43277 0.43406 0.43522 0.43828 0.44369 Eigenvalues --- 0.44715 0.44818 0.45081 0.45902 0.46394 Eigenvalues --- 0.48745 0.50366 0.51872 0.52714 0.53122 Eigenvalues --- 0.53191 0.53226 0.53385 0.53717 0.53785 Eigenvalues --- 0.53913 0.53973 0.54057 0.54184 0.54370 Eigenvalues --- 0.54495 0.57453 0.88491 0.89952 0.90706 Eigenvalues --- 0.91622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.04560223D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.10D-04 SmlDif= 1.00D-05 RMS Error= 0.1486580900D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.43520 0.41126 -0.02925 -0.29074 0.47353 Iteration 1 RMS(Cart)= 0.04850519 RMS(Int)= 0.00065051 Iteration 2 RMS(Cart)= 0.00111913 RMS(Int)= 0.00002282 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00002278 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002278 ITry= 1 IFail=0 DXMaxC= 2.08D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54120 0.00012 0.00011 -0.00006 0.00005 2.54126 R2 2.57990 0.00011 0.00004 -0.00145 -0.00140 2.57850 R3 2.85568 -0.00015 -0.00033 0.00011 -0.00023 2.85545 R4 2.89771 -0.00011 0.00036 0.00027 0.00061 2.89832 R5 2.07219 0.00003 0.00061 -0.00026 0.00034 2.07253 R6 2.72696 -0.00052 -0.00180 -0.00185 -0.00365 2.72332 R7 2.63420 0.00077 0.00111 0.00159 0.00270 2.63690 R8 2.89889 0.00000 -0.00056 0.00088 0.00032 2.89922 R9 2.06334 0.00008 0.00042 -0.00025 0.00018 2.06352 R10 2.68926 0.00010 0.00163 -0.00070 0.00093 2.69019 R11 2.84578 0.00011 -0.00038 0.00053 0.00015 2.84594 R12 2.07808 0.00009 0.00061 -0.00038 0.00023 2.07831 R13 2.70860 -0.00029 -0.00094 0.00051 -0.00043 2.70817 R14 2.05014 0.00003 0.00018 -0.00015 0.00003 2.05017 R15 2.71056 -0.00043 0.00026 -0.00170 -0.00144 2.70911 R16 1.83925 -0.00014 0.00010 0.00005 0.00015 1.83940 R17 1.83334 -0.00001 -0.00006 0.00005 -0.00001 1.83333 R18 2.54219 -0.00003 0.00000 -0.00029 -0.00029 2.54190 R19 2.28542 0.00030 0.00019 0.00001 0.00021 2.28563 R20 2.72452 -0.00019 -0.00063 0.00092 0.00029 2.72481 R21 2.05895 -0.00034 0.00024 0.00023 0.00048 2.05942 R22 2.06238 0.00009 0.00053 -0.00021 0.00032 2.06270 R23 2.06611 -0.00010 -0.00011 -0.00026 -0.00037 2.06574 R24 2.89411 -0.00076 -0.00085 -0.00061 -0.00145 2.89266 R25 2.08320 0.00016 0.00027 -0.00011 0.00016 2.08336 R26 2.69717 0.00016 0.00063 -0.00002 0.00060 2.69777 R27 2.88414 0.00019 0.00020 0.00049 0.00069 2.88482 R28 2.90766 0.00011 0.00101 -0.00054 0.00046 2.90811 R29 2.06454 0.00012 0.00000 0.00042 0.00042 2.06496 R30 2.65700 -0.00045 0.00032 -0.00123 -0.00092 2.65608 R31 2.70106 0.00029 0.00092 -0.00006 0.00086 2.70192 R32 2.91841 0.00023 0.00003 -0.00093 -0.00090 2.91750 R33 2.06766 0.00004 0.00038 -0.00013 0.00025 2.06791 R34 2.67762 0.00006 -0.00004 0.00012 0.00008 2.67770 R35 2.91876 0.00054 0.00042 0.00005 0.00048 2.91924 R36 2.07607 -0.00009 0.00029 -0.00003 0.00026 2.07633 R37 2.65551 0.00098 -0.00118 0.00172 0.00054 2.65605 R38 2.05923 -0.00005 0.00056 -0.00100 -0.00044 2.05879 R39 2.71568 0.00045 0.00046 0.00064 0.00110 2.71678 R40 1.83665 -0.00003 -0.00010 0.00017 0.00007 1.83671 R41 1.84854 0.00018 0.00058 -0.00020 0.00038 1.84892 R42 2.52431 0.00002 0.00066 -0.00071 -0.00005 2.52426 R43 2.29720 0.00017 -0.00017 0.00031 0.00014 2.29735 R44 2.72231 0.00000 -0.00027 0.00009 -0.00018 2.72214 R45 2.06522 0.00004 0.00030 -0.00013 0.00017 2.06539 R46 2.06481 0.00004 0.00028 -0.00012 0.00017 2.06497 R47 2.05889 0.00005 0.00032 -0.00010 0.00021 2.05910 R48 2.90836 -0.00001 0.00073 0.00014 0.00087 2.90923 R49 2.07089 0.00014 0.00074 -0.00083 -0.00009 2.07080 R50 2.70088 -0.00031 -0.00027 -0.00045 -0.00071 2.70017 R51 2.87360 0.00021 -0.00011 0.00093 0.00082 2.87442 R52 2.93586 0.00006 0.00019 -0.00076 -0.00057 2.93528 R53 2.06374 0.00015 0.00034 -0.00013 0.00021 2.06395 R54 2.69459 -0.00020 -0.00112 0.00112 0.00000 2.69459 R55 2.66100 0.00000 0.00115 -0.00112 0.00003 2.66103 R56 2.89643 -0.00002 -0.00070 0.00032 -0.00038 2.89605 R57 2.07493 0.00011 0.00032 0.00001 0.00033 2.07526 R58 2.67170 0.00012 0.00061 -0.00077 -0.00016 2.67154 R59 2.95843 -0.00032 -0.00020 -0.00023 -0.00043 2.95801 R60 2.07195 0.00006 0.00093 -0.00047 0.00046 2.07242 R61 2.68839 0.00003 -0.00091 0.00090 -0.00001 2.68838 R62 2.06231 0.00005 0.00044 -0.00024 0.00021 2.06252 R63 2.69912 0.00038 0.00005 0.00000 0.00005 2.69917 R64 1.84076 -0.00006 0.00003 -0.00016 -0.00013 1.84063 R65 1.83767 0.00038 0.00015 0.00088 0.00103 1.83870 R66 2.52929 0.00036 0.00019 0.00086 0.00105 2.53035 R67 2.29259 -0.00077 0.00013 -0.00049 -0.00036 2.29224 R68 2.73784 -0.00032 -0.00067 0.00030 -0.00036 2.73747 R69 2.06368 0.00009 0.00035 -0.00008 0.00027 2.06395 R70 2.06329 0.00008 0.00032 -0.00009 0.00022 2.06352 R71 2.05904 0.00011 0.00035 -0.00015 0.00020 2.05924 R72 2.92251 -0.00056 -0.00077 0.00148 0.00070 2.92321 R73 2.07108 0.00017 0.00062 -0.00037 0.00025 2.07133 R74 2.70440 0.00054 0.00046 -0.00065 -0.00021 2.70419 R75 2.92323 -0.00026 -0.00052 0.00020 -0.00032 2.92291 R76 2.91766 -0.00110 -0.00320 0.00181 -0.00139 2.91628 R77 2.07081 -0.00027 -0.00008 0.00028 0.00020 2.07101 R78 2.75427 0.00002 -0.00043 0.00125 0.00081 2.75508 R79 2.59357 0.00104 0.00122 -0.00190 -0.00068 2.59289 R80 2.91317 0.00001 0.00207 -0.00280 -0.00071 2.91246 R81 2.07558 -0.00014 0.00052 -0.00050 0.00002 2.07560 R82 2.69746 -0.00137 -0.00088 -0.00028 -0.00117 2.69629 R83 2.90352 0.00095 0.00082 0.00053 0.00136 2.90489 R84 2.07141 -0.00033 -0.00005 0.00005 0.00000 2.07141 R85 2.67019 0.00063 0.00046 0.00058 0.00103 2.67122 R86 2.07114 0.00011 0.00031 0.00000 0.00031 2.07145 R87 1.84560 -0.00003 -0.00002 0.00007 0.00005 1.84564 R88 1.83200 -0.00070 -0.00029 -0.00006 -0.00034 1.83165 R89 1.84965 -0.00022 -0.00010 0.00025 0.00015 1.84980 R90 2.52964 0.00033 -0.00002 0.00046 0.00045 2.53009 R91 2.28739 -0.00020 0.00049 -0.00065 -0.00016 2.28723 R92 1.85951 -0.00006 0.00020 -0.00035 -0.00014 1.85937 A1 2.17252 -0.00013 -0.00033 0.00072 0.00041 2.17293 A2 2.11158 -0.00020 0.00061 -0.00027 0.00032 2.11190 A3 1.99796 0.00032 -0.00021 -0.00049 -0.00071 1.99725 A4 1.93573 0.00031 -0.00114 0.00078 -0.00038 1.93536 A5 1.90806 0.00024 0.00031 0.00267 0.00301 1.91107 A6 1.88024 -0.00114 0.00222 -0.00431 -0.00207 1.87817 A7 1.86978 -0.00033 0.00223 -0.00259 -0.00035 1.86943 A8 1.94163 0.00055 -0.00361 0.00158 -0.00205 1.93958 A9 1.92868 0.00040 -0.00008 0.00203 0.00199 1.93067 A10 1.89907 0.00000 -0.00024 0.00353 0.00327 1.90234 A11 1.89973 0.00027 0.00125 -0.00263 -0.00138 1.89835 A12 1.94043 -0.00073 -0.00090 -0.00058 -0.00148 1.93895 A13 1.91745 -0.00016 -0.00056 0.00096 0.00040 1.91785 A14 1.94697 0.00076 -0.00076 0.00157 0.00083 1.94780 A15 1.85949 -0.00015 0.00128 -0.00309 -0.00181 1.85767 A16 1.90421 0.00005 0.00018 0.00078 0.00097 1.90518 A17 1.88602 0.00008 -0.00003 0.00044 0.00041 1.88643 A18 1.85593 -0.00008 -0.00004 0.00012 0.00008 1.85600 A19 1.91500 0.00004 -0.00043 0.00049 0.00006 1.91506 A20 1.97623 -0.00012 0.00010 -0.00082 -0.00073 1.97550 A21 1.92352 0.00003 0.00023 -0.00094 -0.00070 1.92281 A22 2.12456 0.00001 0.00040 -0.00042 0.00000 2.12456 A23 2.05725 -0.00005 0.00016 -0.00075 -0.00059 2.05666 A24 2.10066 0.00004 -0.00046 0.00108 0.00062 2.10127 A25 2.01651 0.00000 -0.00088 0.00348 0.00263 2.01914 A26 2.13495 0.00022 -0.00145 0.00446 0.00301 2.13796 A27 1.88343 0.00073 0.00150 0.00028 0.00177 1.88521 A28 1.88528 0.00000 0.00059 -0.00084 -0.00026 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-0.00266 1.55254 D139 -0.49276 -0.00004 -0.00917 0.00571 -0.00346 -0.49623 D140 -2.62478 -0.00019 -0.01098 0.00767 -0.00331 -2.62809 D141 -0.49030 0.00009 -0.00869 0.00617 -0.00252 -0.49283 D142 -2.53827 0.00016 -0.00869 0.00537 -0.00333 -2.54160 D143 1.61290 0.00002 -0.01051 0.00733 -0.00317 1.60973 D144 -2.60996 -0.00039 -0.00997 0.00604 -0.00394 -2.61391 D145 1.62526 -0.00031 -0.00997 0.00523 -0.00474 1.62051 D146 -0.50676 -0.00045 -0.01178 0.00719 -0.00459 -0.51135 D147 -0.62561 -0.00007 0.00638 -0.00161 0.00474 -0.62087 D148 -2.73095 -0.00013 0.00640 -0.00183 0.00455 -2.72640 D149 1.47402 -0.00004 0.00736 -0.00315 0.00419 1.47821 D150 -2.42236 -0.00052 0.00522 -0.02281 -0.01758 -2.43995 D151 -0.30643 -0.00053 0.00536 -0.02428 -0.01892 -0.32535 D152 1.70490 -0.00059 0.00494 -0.02388 -0.01894 1.68595 D153 0.97606 0.00000 0.00565 -0.00709 -0.00143 0.97463 D154 3.06415 -0.00004 0.00172 -0.00282 -0.00110 3.06305 D155 -1.15796 -0.00008 0.00486 -0.00325 0.00162 -1.15634 D156 3.01476 0.00000 0.00566 -0.00681 -0.00114 3.01362 D157 -1.18034 -0.00004 0.00173 -0.00254 -0.00081 -1.18114 D158 0.88074 -0.00008 0.00488 -0.00297 0.00191 0.88265 D159 -1.17583 0.00009 0.00724 -0.00774 -0.00049 -1.17632 D160 0.91226 0.00006 0.00331 -0.00347 -0.00016 0.91210 D161 2.97334 0.00001 0.00646 -0.00390 0.00256 2.97590 D162 1.11522 -0.00018 0.00542 -0.01234 -0.00692 1.10830 D163 -3.04315 -0.00009 0.00329 -0.01049 -0.00720 -3.05035 D164 -0.98099 -0.00021 0.00418 -0.01057 -0.00639 -0.98738 D165 -2.44284 0.00021 -0.00222 0.00330 0.00107 -2.44177 D166 -0.36956 -0.00004 0.00023 0.00123 0.00145 -0.36811 D167 1.74583 0.00000 0.00011 0.00227 0.00238 1.74821 D168 1.75574 0.00019 0.00056 -0.00066 -0.00010 1.75564 D169 -2.45417 -0.00007 0.00300 -0.00272 0.00028 -2.45389 D170 -0.33878 -0.00002 0.00289 -0.00168 0.00121 -0.33757 D171 -0.35216 0.00023 -0.00260 0.00003 -0.00257 -0.35472 D172 1.72112 -0.00002 -0.00015 -0.00204 -0.00219 1.71893 D173 -2.44668 0.00002 -0.00026 -0.00100 -0.00126 -2.44794 D174 2.22147 -0.00003 0.02369 0.00384 0.02754 2.24901 D175 0.08985 0.00006 0.02500 0.00479 0.02978 0.11963 D176 -2.01161 0.00005 0.02481 0.00433 0.02914 -1.98247 D177 2.74837 -0.00071 -0.01756 -0.00685 -0.02444 2.72393 D178 -1.44857 -0.00143 -0.01354 -0.01054 -0.02406 -1.47263 D179 0.66777 -0.00048 -0.01325 -0.00769 -0.02095 0.64682 D180 -3.08518 0.00061 0.00471 -0.00146 0.00325 -3.08193 D181 0.05461 0.00014 0.00544 -0.00796 -0.00253 0.05208 D182 -1.02184 0.00007 0.00404 -0.00041 0.00363 -1.01821 D183 1.08989 0.00015 0.00452 -0.00049 0.00403 1.09392 D184 -3.11109 0.00003 0.00408 -0.00048 0.00360 -3.10749 D185 -2.60845 0.00067 0.01051 -0.00056 0.00996 -2.59848 D186 1.55891 -0.00005 0.00687 -0.00045 0.00641 1.56532 D187 -0.52829 -0.00017 0.00622 0.00017 0.00639 -0.52190 D188 1.65007 0.00060 0.00896 0.00089 0.00984 1.65991 D189 -0.46576 -0.00012 0.00532 0.00099 0.00629 -0.45948 D190 -2.55296 -0.00024 0.00468 0.00161 0.00627 -2.54670 D191 -0.54672 0.00065 0.01036 -0.00235 0.00801 -0.53870 D192 -2.66254 -0.00007 0.00672 -0.00225 0.00446 -2.65809 D193 1.53344 -0.00019 0.00608 -0.00163 0.00444 1.53788 D194 -0.65124 0.00030 0.00095 -0.00556 -0.00460 -0.65585 D195 -2.70765 0.00021 0.00037 -0.00449 -0.00412 -2.71177 D196 1.57440 -0.00036 -0.00175 -0.00174 -0.00349 1.57091 D197 2.43641 0.00062 0.01294 -0.00295 0.01000 2.44641 D198 -0.71584 -0.00001 -0.01699 0.02787 0.01088 -0.70496 D199 -1.77150 0.00024 0.01094 -0.00316 0.00779 -1.76371 D200 1.35943 -0.00040 -0.01898 0.02765 0.00866 1.36810 D201 0.21007 0.00035 0.01188 -0.00445 0.00743 0.21750 D202 -2.94218 -0.00029 -0.01805 0.02637 0.00831 -2.93387 D203 1.55101 -0.00042 -0.01399 0.00932 -0.00467 1.54634 D204 -0.54362 -0.00043 -0.01716 0.01193 -0.00524 -0.54886 D205 -2.62177 0.00011 -0.01201 0.00896 -0.00304 -2.62481 D206 -0.51823 0.00009 -0.01101 0.01091 -0.00011 -0.51834 D207 -2.61286 0.00009 -0.01418 0.01352 -0.00068 -2.61354 D208 1.59218 0.00062 -0.00903 0.01055 0.00152 1.59370 D209 -2.61634 -0.00048 -0.01360 0.01003 -0.00356 -2.61991 D210 1.57221 -0.00049 -0.01677 0.01264 -0.00413 1.56808 D211 -0.50593 0.00005 -0.01162 0.00967 -0.00194 -0.50787 D212 1.19168 -0.00042 0.00054 0.00098 0.00157 1.19325 D213 -0.90205 0.00019 0.00439 0.00122 0.00563 -0.89642 D214 -2.94467 -0.00010 0.00257 0.00237 0.00497 -2.93970 D215 0.58232 -0.00053 -0.00843 -0.01635 -0.02479 0.55753 D216 2.71880 -0.00065 -0.00992 -0.01534 -0.02526 2.69353 D217 -1.52356 -0.00033 -0.00924 -0.01753 -0.02677 -1.55033 D218 -0.55088 -0.00012 0.01714 -0.01709 0.00002 -0.55086 D219 1.48179 -0.00035 0.01880 -0.01974 -0.00095 1.48084 D220 -2.78720 -0.00063 0.01719 -0.02154 -0.00437 -2.79156 D221 1.53659 0.00015 0.01919 -0.01988 -0.00070 1.53590 D222 -2.71393 -0.00009 0.02085 -0.02252 -0.00166 -2.71559 D223 -0.69972 -0.00036 0.01924 -0.02433 -0.00508 -0.70481 D224 -2.63433 0.00124 0.02246 -0.01785 0.00460 -2.62973 D225 -0.60167 0.00101 0.02412 -0.02049 0.00364 -0.59803 D226 1.41253 0.00074 0.02252 -0.02229 0.00022 1.41275 D227 2.87515 0.00040 0.02378 0.12368 0.14741 3.02256 D228 -1.28349 0.00065 0.02530 0.12130 0.14664 -1.13685 D229 0.81721 0.00126 0.02950 0.12211 0.15162 0.96883 D230 -1.01673 -0.00006 -0.01837 0.01325 -0.00512 -1.02185 D231 1.06692 -0.00023 -0.01616 0.01221 -0.00394 1.06298 D232 -3.13092 -0.00028 -0.01716 0.01102 -0.00613 -3.13705 D233 -3.04258 0.00008 -0.01897 0.01383 -0.00515 -3.04773 D234 -0.95893 -0.00009 -0.01676 0.01280 -0.00397 -0.96290 D235 1.12642 -0.00015 -0.01776 0.01161 -0.00616 1.12026 D236 1.20164 -0.00054 -0.01846 0.01217 -0.00629 1.19535 D237 -2.99789 -0.00071 -0.01625 0.01114 -0.00511 -3.00300 D238 -0.91254 -0.00077 -0.01725 0.00995 -0.00730 -0.91985 D239 1.10044 -0.00021 0.00486 -0.01177 -0.00688 1.09357 D240 -1.10741 -0.00038 0.00193 -0.01144 -0.00954 -1.11695 D241 3.12273 -0.00069 0.00231 -0.01226 -0.00995 3.11278 D242 -0.00561 -0.00029 -0.01871 0.02136 0.00267 -0.00293 D243 -3.13665 0.00034 0.01096 -0.00914 0.00181 -3.13485 Item Value Threshold Converged? Maximum Force 0.002059 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.207836 0.001800 NO RMS Displacement 0.048635 0.001200 NO Predicted change in Energy=-4.720966D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:04:30 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 -7.212497 -0.037935 0.953143 2 6 0 -5.567095 0.290527 -0.728568 3 6 0 -6.318882 1.573268 -1.105004 4 6 0 -7.827822 1.300373 -1.056056 5 6 0 -8.158661 0.580793 0.224881 6 1 0 -6.027280 1.867751 -2.115273 7 1 0 -8.350751 2.267482 -1.084239 8 1 0 -9.173729 0.580401 0.607836 9 1 0 -5.874719 -0.545169 -1.368734 10 8 0 -5.887765 -0.074325 0.628218 11 8 0 -4.201804 0.547735 -0.858660 12 8 0 -5.953229 2.651088 -0.249901 13 1 0 -6.319617 2.471816 0.633877 14 8 0 -8.137707 0.536735 -2.228493 15 1 0 -9.000804 0.115167 -2.092318 16 6 0 -7.552723 -0.705120 2.265526 17 8 0 -6.940243 -1.858331 2.588504 18 8 0 -8.366021 -0.213725 3.013839 19 6 0 -6.325304 -2.706791 1.598019 20 1 0 -5.274111 -2.454266 1.460597 21 1 0 -6.423496 -3.719996 1.991994 22 1 0 -6.840455 -2.641095 0.636111 23 6 0 -2.265045 -0.899761 -0.615871 24 6 0 -0.777454 0.857508 -1.235845 25 6 0 -1.622089 1.924833 -0.517763 26 6 0 -2.484897 1.306128 0.603094 27 6 0 -3.233443 0.060400 0.079420 28 1 0 -1.569176 -1.295313 0.142245 29 1 0 -2.292552 2.363443 -1.263129 30 1 0 -1.823243 0.988084 1.420595 31 1 0 -3.726555 -0.442153 0.910816 32 1 0 -0.326161 1.261046 -2.145544 33 8 0 -1.527756 -0.254871 -1.654411 34 8 0 0.260107 0.491760 -0.322604 35 8 0 -0.798546 2.982171 -0.057724 36 1 0 -0.128751 2.581056 0.521208 37 8 0 -3.378674 2.235358 1.162723 38 1 0 -4.047082 2.445316 0.479769 39 6 0 -2.980335 -2.110255 -1.210447 40 8 0 -2.259093 -2.703995 -2.165218 41 8 0 -4.046919 -2.526375 -0.801573 42 6 0 -2.841607 -3.889967 -2.738948 43 1 0 -2.984486 -4.654546 -1.971119 44 1 0 -3.805314 -3.655560 -3.197638 45 1 0 -2.128443 -4.226143 -3.491065 46 6 0 2.648778 0.520071 -0.712268 47 6 0 3.632216 -0.856130 0.943623 48 6 0 2.892411 -2.012769 0.217281 49 6 0 1.435046 -1.620903 -0.049487 50 6 0 1.344547 -0.284522 -0.859479 51 1 0 3.397884 0.087855 -1.385209 52 1 0 2.894975 -2.876570 0.895398 53 1 0 0.960779 -2.419641 -0.632398 54 1 0 1.159957 -0.492337 -1.914929 55 1 0 3.529125 -0.952423 2.026672 56 8 0 3.096166 0.430250 0.641778 57 8 0 4.986493 -0.910771 0.561725 58 8 0 3.487280 -2.344273 -1.021603 59 1 0 4.383232 -2.669882 -0.821701 60 8 0 0.792589 -1.507573 1.214746 61 1 0 0.354178 -0.638945 1.212340 62 6 0 2.427606 1.960030 -1.149627 63 8 0 2.642766 2.862840 -0.184452 64 8 0 2.079066 2.224126 -2.281059 65 6 0 2.363222 4.234685 -0.556424 66 1 0 2.969686 4.524793 -1.417200 67 1 0 1.302863 4.335550 -0.796952 68 1 0 2.623354 4.825246 0.321656 69 6 0 7.290427 -1.341076 1.141126 70 6 0 7.507341 0.489266 -0.417374 71 6 0 6.695209 1.483304 0.439297 72 6 0 6.223030 0.839019 1.757351 73 6 0 5.967025 -0.665200 1.570883 74 1 0 7.825149 -1.649826 2.046765 75 1 0 5.817799 1.800784 -0.140149 76 1 0 7.048776 0.941455 2.470917 77 1 0 5.628242 -1.101780 2.517561 78 1 0 6.838808 -0.082039 -1.071388 79 8 0 8.185496 -0.452498 0.465088 80 8 0 8.452090 1.105110 -1.198935 81 1 0 8.747783 1.890301 -0.699005 82 8 0 7.541503 2.600665 0.705932 83 1 0 7.011215 3.279790 1.149855 84 8 0 5.135041 1.543824 2.320959 85 1 0 4.382529 1.497122 1.696670 86 6 0 7.071706 -2.616698 0.294162 87 8 0 7.940120 -2.736153 -0.717838 88 8 0 6.210977 -3.436589 0.521916 89 1 0 8.528779 -1.948853 -0.675761 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1286418 0.0230683 0.0217020 Leave Link 202 at Sat Mar 29 19:04:30 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 7777.2106422042 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 Sat Mar 29 19:04:30 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= 705 705 705 714 715 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:04:32 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 Sat Mar 29 19:04:32 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= 0.000891 -0.004198 0.003603 Rot= 1.000000 0.000691 0.000057 -0.000151 Ang= 0.08 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= -2856.86957618357 Leave Link 401 at Sat Mar 29 19:04:38 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= -2856.96120821176 DIIS: error= 1.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96120821176 IErMin= 1 ErrMin= 1.69D-03 ErrMax= 1.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-03 BMatP= 6.42D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.396 Goal= None Shift= 0.000 GapD= 1.396 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.67D-04 MaxDP=1.73D-02 OVMax= 1.40D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.67D-04 CP: 1.00D+00 E= -2856.97277424025 Delta-E= -0.011566028496 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97277424025 IErMin= 2 ErrMin= 2.10D-04 ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 6.42D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Coeff-Com: -0.540D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.539D-01 0.105D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.39D-05 MaxDP=2.18D-03 DE=-1.16D-02 OVMax= 4.82D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.14D-05 CP: 1.00D+00 1.08D+00 E= -2856.97277107453 Delta-E= 0.000003165726 Rises=F Damp=F DIIS: error= 4.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97277424025 IErMin= 2 ErrMin= 2.10D-04 ErrMax= 4.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 1.25D-04 IDIUse=3 WtCom= 3.23D-01 WtEn= 6.77D-01 Coeff-Com: -0.471D-01 0.640D+00 0.408D+00 Coeff-En: 0.000D+00 0.506D+00 0.494D+00 Coeff: -0.152D-01 0.549D+00 0.466D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=1.94D-03 DE= 3.17D-06 OVMax= 4.28D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 1.09D+00 3.99D-01 E= -2856.97292244653 Delta-E= -0.000151371998 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97292244653 IErMin= 4 ErrMin= 1.92D-04 ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-05 BMatP= 1.25D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: -0.184D-01 0.208D+00 0.299D+00 0.511D+00 Coeff-En: 0.000D+00 0.000D+00 0.149D+00 0.851D+00 Coeff: -0.184D-01 0.208D+00 0.299D+00 0.512D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.89D-06 MaxDP=7.56D-04 DE=-1.51D-04 OVMax= 1.80D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97290626331 Delta-E= 0.000016183219 Rises=F Damp=F DIIS: error= 7.30D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97290626331 IErMin= 1 ErrMin= 7.30D-05 ErrMax= 7.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-06 BMatP= 9.76D-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=6.89D-06 MaxDP=7.56D-04 DE= 1.62D-05 OVMax= 1.04D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -2856.97290508319 Delta-E= 0.000001180118 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97290626331 IErMin= 1 ErrMin= 7.30D-05 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 9.76D-06 IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-01 Coeff-Com: 0.539D+00 0.461D+00 Coeff-En: 0.541D+00 0.459D+00 Coeff: 0.540D+00 0.460D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.21D-06 MaxDP=5.33D-04 DE= 1.18D-06 OVMax= 1.04D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.11D-06 CP: 1.00D+00 9.56D-01 E= -2856.97291265623 Delta-E= -0.000007573044 Rises=F Damp=F DIIS: error= 5.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97291265623 IErMin= 3 ErrMin= 5.05D-05 ErrMax= 5.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-06 BMatP= 9.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-01 0.323D+00 0.651D+00 Coeff: 0.259D-01 0.323D+00 0.651D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=1.81D-04 DE=-7.57D-06 OVMax= 3.36D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.60D-07 CP: 1.00D+00 9.78D-01 6.88D-01 E= -2856.97291477125 Delta-E= -0.000002115021 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97291477125 IErMin= 4 ErrMin= 1.18D-05 ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 2.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-02 0.188D+00 0.417D+00 0.400D+00 Coeff: -0.563D-02 0.188D+00 0.417D+00 0.400D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.71D-07 MaxDP=4.46D-05 DE=-2.12D-06 OVMax= 7.21D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 1.00D+00 9.79D-01 6.94D-01 4.36D-01 E= -2856.97291497268 Delta-E= -0.000000201429 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97291497268 IErMin= 5 ErrMin= 2.08D-06 ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-09 BMatP= 2.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-02 0.105D+00 0.232D+00 0.237D+00 0.430D+00 Coeff: -0.380D-02 0.105D+00 0.232D+00 0.237D+00 0.430D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=8.56D-08 MaxDP=9.14D-06 DE=-2.01D-07 OVMax= 1.51D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.80D-08 CP: 1.00D+00 9.79D-01 6.95D-01 4.36D-01 7.01D-01 E= -2856.97291497601 Delta-E= -0.000000003325 Rises=F Damp=F DIIS: error= 7.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97291497601 IErMin= 6 ErrMin= 7.30D-07 ErrMax= 7.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-10 BMatP= 4.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02 0.307D-01 0.684D-01 0.736D-01 0.245D+00 0.583D+00 Coeff: -0.128D-02 0.307D-01 0.684D-01 0.736D-01 0.245D+00 0.583D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=3.08D-06 DE=-3.33D-09 OVMax= 4.65D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.32D-08 CP: 1.00D+00 9.80D-01 6.95D-01 4.36D-01 7.50D-01 CP: 8.12D-01 E= -2856.97291497635 Delta-E= -0.000000000347 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97291497635 IErMin= 7 ErrMin= 2.40D-07 ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-11 BMatP= 4.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.744D-04-0.892D-03-0.199D-02 0.439D-03 0.703D-01 0.355D+00 Coeff-Com: 0.577D+00 Coeff: -0.744D-04-0.892D-03-0.199D-02 0.439D-03 0.703D-01 0.355D+00 Coeff: 0.577D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.08D-06 DE=-3.47D-10 OVMax= 1.31D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.43D-09 CP: 1.00D+00 9.80D-01 6.95D-01 4.38D-01 7.64D-01 CP: 8.54D-01 7.18D-01 E= -2856.97291497630 Delta-E= 0.000000000051 Rises=F Damp=F DIIS: error= 6.39D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.97291497635 IErMin= 8 ErrMin= 6.39D-08 ErrMax= 6.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-12 BMatP= 7.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.575D-04-0.287D-02-0.640D-02-0.563D-02 0.163D-01 0.132D+00 Coeff-Com: 0.296D+00 0.571D+00 Coeff: 0.575D-04-0.287D-02-0.640D-02-0.563D-02 0.163D-01 0.132D+00 Coeff: 0.296D+00 0.571D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.57D-09 MaxDP=2.81D-07 DE= 5.09D-11 OVMax= 7.55D-07 SCF Done: E(RB3LYP) = -2856.97291498 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0086 KE= 2.832498642007D+03 PE=-2.224658022857D+04 EE= 8.779898029386D+03 Leave Link 502 at Sat Mar 29 19:07:51 2014, MaxMem= 1048576000 cpu: 1533.1 (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 Sat Mar 29 19:07:51 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 Sat Mar 29 19:07:51 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 19:08:46 2014, MaxMem= 1048576000 cpu: 437.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.95332394D-02-1.16414671D-01-7.40283945D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204610 -0.000014005 0.000472002 2 6 -0.000305080 -0.000365642 0.000464106 3 6 -0.000348038 0.000028935 -0.000562871 4 6 -0.000047416 0.000087782 -0.000114824 5 6 0.000111879 0.000135987 0.000087730 6 1 -0.000292528 -0.000127610 -0.000133386 7 1 -0.000016253 0.000062114 0.000068266 8 1 -0.000037682 -0.000111176 -0.000097891 9 1 0.000184278 -0.000076739 -0.000013533 10 8 0.000386330 0.000173747 -0.000320897 11 8 0.000567450 0.000425587 -0.000297400 12 8 -0.000189218 -0.000196904 0.000154996 13 1 0.000188472 0.000135782 0.000033424 14 8 0.000266504 -0.000116396 0.000213608 15 1 -0.000041972 0.000069712 -0.000050804 16 6 -0.001135582 -0.000796372 -0.000708743 17 8 -0.000144948 0.000102135 -0.000299212 18 8 0.000395766 0.000508308 0.000455577 19 6 0.000666480 0.000277461 0.000531414 20 1 -0.000576647 -0.000153524 -0.000198400 21 1 0.000095838 0.000003188 0.000055413 22 1 -0.000001933 0.000132165 -0.000014345 23 6 -0.000596361 0.000445837 -0.000408209 24 6 -0.000431283 -0.000200515 -0.000672593 25 6 0.000258977 -0.000015182 0.000083695 26 6 0.000051854 0.000249065 0.000458087 27 6 -0.000169100 -0.000217791 -0.000334401 28 1 -0.000134776 -0.000031247 0.000124750 29 1 0.000086565 0.000011954 0.000018280 30 1 -0.000001747 0.000187759 -0.000098489 31 1 0.000031837 -0.000048595 0.000141766 32 1 0.000005675 0.000088787 0.000120678 33 8 0.000312404 0.000079770 -0.000007217 34 8 -0.000135294 0.000081488 0.000467416 35 8 0.000019579 0.000051643 -0.000088344 36 1 0.000054999 -0.000065436 -0.000131713 37 8 0.000530353 -0.000377893 0.000181456 38 1 -0.000574578 0.000268107 0.000221842 39 6 0.000905255 -0.001429671 0.001337366 40 8 -0.000140721 0.000405964 -0.000453190 41 8 -0.000277816 0.000529232 -0.000515823 42 6 -0.000019880 -0.000025818 -0.000101876 43 1 0.000009374 0.000042047 0.000026871 44 1 0.000018432 -0.000037778 -0.000002737 45 1 -0.000027007 0.000014770 0.000012547 46 6 0.000087856 -0.000600560 0.000540050 47 6 0.000196686 0.000373720 -0.000261203 48 6 -0.000029228 0.000004930 -0.000034431 49 6 0.000429059 0.000317716 0.000315210 50 6 -0.000000008 -0.000092943 -0.000415603 51 1 0.000147033 -0.000109814 -0.000129473 52 1 -0.000073061 0.000056584 -0.000012749 53 1 -0.000008728 -0.000015181 0.000022007 54 1 0.000031710 -0.000128556 0.000054576 55 1 0.000069153 0.000048147 0.000101258 56 8 0.000038532 0.000411486 -0.000234585 57 8 -0.000179163 -0.000209855 0.000224153 58 8 -0.000019471 -0.000045679 -0.000285091 59 1 -0.000218499 0.000130402 0.000010501 60 8 -0.000166468 -0.000206807 -0.000411695 61 1 -0.000014111 0.000091713 0.000352089 62 6 -0.000256394 0.000233187 -0.000614877 63 8 0.000109944 0.000033808 0.000128540 64 8 0.000152687 -0.000077809 0.000526728 65 6 -0.000085509 -0.000321293 -0.000119518 66 1 0.000002005 0.000005527 0.000031921 67 1 -0.000021294 0.000023242 0.000110401 68 1 -0.000001771 0.000090725 -0.000032757 69 6 0.000417767 -0.000304619 0.000330703 70 6 0.000204480 0.000348227 0.000397398 71 6 -0.000004603 0.000508683 0.001753454 72 6 0.000401573 -0.000490445 -0.000012870 73 6 -0.000169944 -0.000097720 0.000165789 74 1 -0.000017182 0.000182753 0.000218103 75 1 0.000046177 0.000134938 -0.000526380 76 1 -0.000113628 0.000088880 -0.000231498 77 1 -0.000106835 -0.000071321 -0.000076512 78 1 -0.000149049 0.000218121 0.000276547 79 8 -0.000134846 -0.000017916 -0.000073920 80 8 0.000538678 0.000828447 0.000463381 81 1 0.000338154 0.000030103 -0.000781555 82 8 0.000383765 -0.001384650 -0.002431382 83 1 -0.000543798 -0.000637158 0.000882915 84 8 -0.000336890 0.000491886 -0.000081024 85 1 -0.000181317 -0.000612795 0.000193594 86 6 -0.001816419 0.001020908 -0.000958476 87 8 0.000722309 -0.000227668 0.000357100 88 8 0.000718204 -0.000260691 0.000424234 89 1 -0.000094609 0.000048316 -0.000259447 ------------------------------------------------------------------- Cartesian Forces: Max 0.002431382 RMS 0.000403951 Leave Link 716 at Sat Mar 29 19:08:46 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 0.001967998 RMS 0.000288479 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 = .28848D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 24 25 DE= -4.08D-04 DEPred=-4.72D-04 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 3.1759D+00 8.8675D-01 Trust test= 8.64D-01 RLast= 2.96D-01 DXMaxT set to 1.89D+00 ITU= 1 0 0 1 1 1 1 1 1 1 1 0 1 0 -1 0 0 -1 1 1 ITU= 0 0 0 1 0 Eigenvalues --- 0.00100 0.00237 0.00332 0.00417 0.00475 Eigenvalues --- 0.00519 0.00556 0.00575 0.00592 0.00649 Eigenvalues --- 0.00723 0.00840 0.00912 0.01093 0.01158 Eigenvalues --- 0.01272 0.01276 0.01338 0.01346 0.01386 Eigenvalues --- 0.01413 0.01447 0.01492 0.01517 0.01530 Eigenvalues --- 0.01554 0.01557 0.01598 0.01743 0.01780 Eigenvalues --- 0.01817 0.01915 0.02013 0.02091 0.02139 Eigenvalues --- 0.02238 0.02349 0.02506 0.02755 0.02793 Eigenvalues --- 0.03034 0.03094 0.03271 0.03446 0.03550 Eigenvalues --- 0.03655 0.03742 0.04274 0.04344 0.04367 Eigenvalues --- 0.04402 0.04490 0.04533 0.04574 0.04618 Eigenvalues --- 0.04772 0.04873 0.04923 0.04948 0.05051 Eigenvalues --- 0.05084 0.05104 0.05201 0.05287 0.05353 Eigenvalues --- 0.05445 0.05494 0.05554 0.05653 0.05921 Eigenvalues --- 0.05940 0.05994 0.06161 0.06206 0.06379 Eigenvalues --- 0.06486 0.06614 0.06662 0.06690 0.06872 Eigenvalues --- 0.06899 0.07018 0.07084 0.07135 0.07191 Eigenvalues --- 0.07230 0.07389 0.07501 0.07577 0.07978 Eigenvalues --- 0.08232 0.08324 0.08669 0.08767 0.09414 Eigenvalues --- 0.09518 0.09647 0.09746 0.10104 0.10229 Eigenvalues --- 0.10342 0.10553 0.10693 0.10768 0.10875 Eigenvalues --- 0.11353 0.11651 0.12022 0.12080 0.12765 Eigenvalues --- 0.13327 0.14639 0.15352 0.15579 0.15780 Eigenvalues --- 0.15888 0.15941 0.15973 0.15985 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16009 Eigenvalues --- 0.16015 0.16018 0.16037 0.16071 0.16219 Eigenvalues --- 0.16286 0.16310 0.16445 0.16683 0.16798 Eigenvalues --- 0.16990 0.17147 0.17535 0.18048 0.18434 Eigenvalues --- 0.18801 0.19402 0.19575 0.19678 0.20091 Eigenvalues --- 0.20243 0.20377 0.20509 0.20882 0.21340 Eigenvalues --- 0.22496 0.23228 0.23557 0.23891 0.23972 Eigenvalues --- 0.24743 0.24874 0.24994 0.25008 0.25043 Eigenvalues --- 0.25112 0.25213 0.25552 0.25570 0.25948 Eigenvalues --- 0.26032 0.26280 0.26770 0.26987 0.27332 Eigenvalues --- 0.27450 0.27619 0.27621 0.27937 0.28158 Eigenvalues --- 0.28174 0.28398 0.28503 0.29307 0.29931 Eigenvalues --- 0.30371 0.30496 0.30564 0.30638 0.30690 Eigenvalues --- 0.30723 0.30747 0.30808 0.30873 0.30907 Eigenvalues --- 0.30916 0.31033 0.31089 0.31132 0.31150 Eigenvalues --- 0.31161 0.31299 0.31370 0.31547 0.31678 Eigenvalues --- 0.31703 0.31737 0.31776 0.31854 0.31912 Eigenvalues --- 0.31940 0.31948 0.31975 0.32218 0.32671 Eigenvalues --- 0.33122 0.33698 0.35540 0.36037 0.37069 Eigenvalues --- 0.38121 0.38361 0.38702 0.40049 0.40591 Eigenvalues --- 0.40770 0.40786 0.41287 0.41360 0.41661 Eigenvalues --- 0.41953 0.42069 0.42293 0.42630 0.43128 Eigenvalues --- 0.43371 0.43475 0.43798 0.43892 0.44410 Eigenvalues --- 0.44704 0.44924 0.44995 0.45912 0.46534 Eigenvalues --- 0.48639 0.50266 0.51962 0.52726 0.53139 Eigenvalues --- 0.53194 0.53221 0.53408 0.53724 0.53770 Eigenvalues --- 0.53927 0.53974 0.54063 0.54327 0.54381 Eigenvalues --- 0.54496 0.57206 0.88509 0.89957 0.90706 Eigenvalues --- 0.91637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.32404260D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.32D-04 SmlDif= 1.00D-05 RMS Error= 0.1513959731D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.61067 0.16935 0.45130 -0.15515 -0.07616 Iteration 1 RMS(Cart)= 0.04808809 RMS(Int)= 0.00272220 Iteration 2 RMS(Cart)= 0.00284674 RMS(Int)= 0.00005853 Iteration 3 RMS(Cart)= 0.00005195 RMS(Int)= 0.00002652 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002652 ITry= 1 IFail=0 DXMaxC= 3.62D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54126 -0.00004 -0.00031 -0.00008 -0.00039 2.54087 R2 2.57850 0.00064 0.00080 -0.00090 -0.00010 2.57840 R3 2.85545 -0.00004 0.00020 0.00029 0.00048 2.85593 R4 2.89832 0.00031 0.00022 0.00070 0.00092 2.89924 R5 2.07253 0.00001 0.00058 -0.00077 -0.00019 2.07234 R6 2.72332 0.00008 0.00045 -0.00176 -0.00132 2.72200 R7 2.63690 0.00067 -0.00106 0.00290 0.00184 2.63873 R8 2.89922 -0.00033 -0.00038 0.00023 -0.00015 2.89906 R9 2.06352 0.00001 0.00002 -0.00024 -0.00022 2.06330 R10 2.69019 0.00007 0.00086 -0.00098 -0.00012 2.69007 R11 2.84594 -0.00018 -0.00014 0.00037 0.00024 2.84617 R12 2.07831 0.00006 -0.00017 -0.00032 -0.00049 2.07782 R13 2.70817 -0.00016 -0.00009 0.00024 0.00015 2.70832 R14 2.05017 0.00000 0.00005 -0.00014 -0.00008 2.05009 R15 2.70911 0.00029 0.00184 -0.00141 0.00044 2.70955 R16 1.83940 -0.00006 0.00037 -0.00005 0.00031 1.83971 R17 1.83333 0.00000 0.00000 0.00005 0.00005 1.83337 R18 2.54190 -0.00027 0.00030 -0.00056 -0.00026 2.54164 R19 2.28563 0.00022 -0.00045 0.00006 -0.00039 2.28523 R20 2.72481 -0.00032 0.00095 0.00016 0.00112 2.72593 R21 2.05942 -0.00057 -0.00076 -0.00038 -0.00114 2.05828 R22 2.06270 0.00001 -0.00028 -0.00015 -0.00043 2.06226 R23 2.06574 0.00002 0.00136 -0.00087 0.00050 2.06624 R24 2.89266 0.00020 0.00122 -0.00075 0.00047 2.89313 R25 2.08336 0.00001 -0.00024 -0.00011 -0.00035 2.08301 R26 2.69777 0.00020 -0.00015 0.00032 0.00018 2.69796 R27 2.88482 0.00006 -0.00080 0.00104 0.00024 2.88507 R28 2.90811 -0.00010 -0.00037 0.00033 -0.00004 2.90808 R29 2.06496 -0.00007 -0.00056 0.00024 -0.00032 2.06464 R30 2.65608 -0.00024 0.00192 -0.00203 -0.00011 2.65597 R31 2.70192 0.00039 -0.00116 0.00077 -0.00039 2.70153 R32 2.91750 0.00019 0.00009 -0.00095 -0.00087 2.91663 R33 2.06791 -0.00006 0.00010 -0.00038 -0.00028 2.06763 R34 2.67770 -0.00004 0.00015 0.00014 0.00029 2.67799 R35 2.91924 0.00055 -0.00072 0.00130 0.00058 2.91982 R36 2.07633 -0.00013 0.00028 -0.00045 -0.00017 2.07616 R37 2.65605 0.00012 -0.00151 0.00199 0.00047 2.65652 R38 2.05879 0.00012 0.00027 -0.00087 -0.00059 2.05820 R39 2.71678 0.00036 -0.00116 0.00151 0.00035 2.71713 R40 1.83671 -0.00001 -0.00027 0.00025 -0.00002 1.83669 R41 1.84892 0.00029 0.00059 -0.00029 0.00030 1.84922 R42 2.52426 0.00011 0.00039 -0.00094 -0.00056 2.52370 R43 2.29735 -0.00011 -0.00026 0.00028 0.00002 2.29736 R44 2.72214 0.00004 -0.00024 0.00025 0.00001 2.72215 R45 2.06539 -0.00001 0.00008 -0.00018 -0.00011 2.06529 R46 2.06497 -0.00002 0.00000 -0.00016 -0.00016 2.06482 R47 2.05910 -0.00003 0.00002 -0.00018 -0.00015 2.05895 R48 2.90923 -0.00005 -0.00046 0.00109 0.00063 2.90986 R49 2.07080 0.00022 0.00049 -0.00074 -0.00025 2.07054 R50 2.70017 -0.00024 0.00144 -0.00069 0.00076 2.70093 R51 2.87442 -0.00001 -0.00128 0.00164 0.00036 2.87479 R52 2.93528 0.00016 0.00107 -0.00111 -0.00004 2.93524 R53 2.06395 0.00009 0.00008 -0.00009 -0.00001 2.06394 R54 2.69459 -0.00001 -0.00056 0.00110 0.00053 2.69512 R55 2.66103 -0.00013 -0.00007 -0.00137 -0.00144 2.65959 R56 2.89605 -0.00017 0.00004 0.00009 0.00014 2.89619 R57 2.07526 -0.00005 -0.00008 -0.00013 -0.00022 2.07505 R58 2.67154 0.00012 0.00056 -0.00058 -0.00001 2.67152 R59 2.95801 -0.00026 0.00087 -0.00087 -0.00001 2.95800 R60 2.07242 0.00000 0.00004 -0.00067 -0.00063 2.07179 R61 2.68838 0.00002 -0.00020 0.00117 0.00098 2.68936 R62 2.06252 -0.00003 0.00004 -0.00028 -0.00023 2.06228 R63 2.69917 0.00006 -0.00071 0.00043 -0.00028 2.69888 R64 1.84063 -0.00024 0.00011 -0.00041 -0.00029 1.84034 R65 1.83870 0.00009 -0.00086 0.00141 0.00055 1.83925 R66 2.53035 -0.00002 -0.00127 0.00165 0.00038 2.53072 R67 2.29224 -0.00055 0.00072 -0.00121 -0.00050 2.29174 R68 2.73747 -0.00017 0.00040 -0.00019 0.00021 2.73768 R69 2.06395 -0.00002 -0.00002 -0.00003 -0.00005 2.06390 R70 2.06352 0.00000 -0.00006 -0.00005 -0.00010 2.06341 R71 2.05924 0.00002 -0.00011 -0.00015 -0.00026 2.05899 R72 2.92321 0.00003 0.00021 0.00098 0.00120 2.92441 R73 2.07133 0.00012 0.00006 -0.00019 -0.00013 2.07120 R74 2.70419 0.00036 0.00079 -0.00049 0.00031 2.70450 R75 2.92291 -0.00017 0.00007 -0.00003 0.00005 2.92296 R76 2.91628 -0.00086 -0.00392 0.00198 -0.00197 2.91431 R77 2.07101 -0.00019 -0.00022 -0.00001 -0.00023 2.07077 R78 2.75508 -0.00012 0.00005 0.00088 0.00098 2.75606 R79 2.59289 0.00117 0.00158 -0.00053 0.00104 2.59393 R80 2.91246 -0.00003 0.00177 -0.00372 -0.00199 2.91047 R81 2.07560 0.00028 0.00160 -0.00043 0.00117 2.07677 R82 2.69629 -0.00197 -0.00414 -0.00189 -0.00603 2.69026 R83 2.90489 -0.00057 -0.00141 -0.00013 -0.00152 2.90337 R84 2.07141 -0.00023 0.00018 -0.00037 -0.00018 2.07122 R85 2.67122 0.00038 0.00006 0.00087 0.00092 2.67214 R86 2.07145 0.00000 0.00007 -0.00013 -0.00006 2.07139 R87 1.84564 -0.00027 -0.00152 0.00025 -0.00128 1.84437 R88 1.83165 0.00026 0.00130 0.00006 0.00136 1.83301 R89 1.84980 0.00004 0.00042 0.00020 0.00062 1.85042 R90 2.53009 0.00035 -0.00030 0.00086 0.00056 2.53065 R91 2.28723 -0.00025 0.00023 -0.00099 -0.00076 2.28647 R92 1.85937 -0.00003 0.00024 -0.00044 -0.00020 1.85917 A1 2.17293 -0.00008 0.00098 0.00007 0.00103 2.17395 A2 2.11190 -0.00059 0.00324 -0.00196 0.00128 2.11318 A3 1.99725 0.00068 -0.00409 0.00174 -0.00235 1.99491 A4 1.93536 -0.00027 -0.00351 -0.00105 -0.00456 1.93080 A5 1.91107 -0.00005 -0.00034 0.00324 0.00288 1.91395 A6 1.87817 0.00015 0.00483 -0.00235 0.00249 1.88065 A7 1.86943 0.00019 0.00256 -0.00226 0.00032 1.86975 A8 1.93958 -0.00006 -0.00407 0.00064 -0.00346 1.93612 A9 1.93067 0.00003 0.00043 0.00191 0.00235 1.93302 A10 1.90234 0.00015 -0.00131 0.00307 0.00173 1.90407 A11 1.89835 0.00003 0.00030 -0.00226 -0.00195 1.89640 A12 1.93895 -0.00011 0.00275 -0.00036 0.00240 1.94135 A13 1.91785 -0.00019 0.00028 -0.00043 -0.00015 1.91771 A14 1.94780 0.00000 -0.00241 0.00108 -0.00133 1.94646 A15 1.85767 0.00012 0.00049 -0.00132 -0.00083 1.85684 A16 1.90518 0.00005 -0.00159 0.00092 -0.00068 1.90450 A17 1.88643 0.00000 -0.00027 0.00015 -0.00011 1.88632 A18 1.85600 -0.00016 -0.00017 -0.00029 -0.00045 1.85555 A19 1.91506 -0.00005 -0.00037 0.00079 0.00042 1.91548 A20 1.97550 0.00004 0.00168 -0.00151 0.00018 1.97567 A21 1.92281 0.00011 0.00061 -0.00002 0.00058 1.92340 A22 2.12456 0.00012 -0.00063 0.00018 -0.00047 2.12409 A23 2.05666 -0.00003 0.00092 -0.00104 -0.00012 2.05654 A24 2.10127 -0.00009 -0.00029 0.00087 0.00059 2.10186 A25 2.01914 -0.00008 -0.00020 0.00322 0.00297 2.02212 A26 2.13796 -0.00007 0.00001 0.00307 0.00309 2.14105 A27 1.88521 0.00037 -0.00009 0.00143 0.00134 1.88655 A28 1.88503 0.00003 0.00030 -0.00094 -0.00064 1.88439 A29 2.07666 -0.00001 -0.00276 0.00237 -0.00038 2.07628 A30 2.10525 -0.00004 0.00141 -0.00110 0.00032 2.10557 A31 2.10127 0.00005 0.00133 -0.00127 0.00007 2.10134 A32 2.13380 0.00010 -0.00733 0.00494 -0.00239 2.13141 A33 1.94082 0.00029 0.00385 -0.00032 0.00354 1.94436 A34 1.83372 0.00004 -0.00082 -0.00102 -0.00183 1.83189 A35 1.94778 -0.00022 -0.00261 -0.00109 -0.00370 1.94408 A36 1.92557 -0.00003 0.00340 -0.00163 0.00179 1.92735 A37 1.90676 -0.00019 -0.00168 0.00250 0.00082 1.90758 A38 1.90816 0.00011 -0.00212 0.00140 -0.00073 1.90743 A39 1.88812 -0.00016 0.00146 -0.00072 0.00074 1.88885 A40 1.95391 0.00004 -0.00111 0.00109 -0.00001 1.95390 A41 1.95828 0.00039 0.00037 -0.00178 -0.00141 1.95687 A42 1.91383 0.00008 -0.00007 0.00071 0.00063 1.91446 A43 1.85363 -0.00011 0.00098 -0.00080 0.00018 1.85381 A44 1.89320 -0.00026 -0.00151 0.00143 -0.00008 1.89312 A45 1.93800 -0.00021 -0.00106 0.00127 0.00021 1.93821 A46 1.97672 0.00022 -0.00134 0.00181 0.00047 1.97719 A47 1.85216 -0.00002 0.00214 -0.00266 -0.00053 1.85163 A48 1.83881 0.00010 0.00040 -0.00026 0.00014 1.83895 A49 1.90340 0.00002 0.00012 -0.00040 -0.00029 1.90311 A50 1.95534 -0.00012 -0.00031 0.00030 -0.00002 1.95532 A51 1.94717 0.00017 -0.00057 -0.00104 -0.00162 1.94556 A52 1.87175 -0.00003 -0.00030 0.00100 0.00070 1.87246 A53 1.92840 -0.00023 0.00019 -0.00021 -0.00003 1.92837 A54 1.88886 -0.00005 0.00068 -0.00009 0.00059 1.88945 A55 1.96941 0.00013 0.00072 -0.00002 0.00070 1.97011 A56 1.85266 0.00000 -0.00076 0.00052 -0.00024 1.85242 A57 1.92608 -0.00026 0.00089 -0.00151 -0.00061 1.92546 A58 1.89614 0.00003 -0.00083 -0.00062 -0.00145 1.89468 A59 1.96006 0.00028 0.00096 0.00128 0.00225 1.96231 A60 1.88662 0.00006 -0.00295 0.00104 -0.00191 1.88470 A61 1.93904 0.00019 0.00249 0.00098 0.00348 1.94252 A62 1.85257 -0.00031 -0.00093 -0.00117 -0.00211 1.85046 A63 1.92127 -0.00059 -0.00643 0.00168 -0.00476 1.91651 A64 1.84939 0.00072 0.00662 0.00027 0.00691 1.85630 A65 1.92882 0.00010 -0.00098 0.00208 0.00113 1.92996 A66 1.93184 -0.00007 -0.00099 -0.00093 -0.00194 1.92989 A67 1.92157 0.00011 0.00181 -0.00254 -0.00072 1.92085 A68 1.90986 -0.00025 0.00004 -0.00043 -0.00038 1.90948 A69 2.00046 -0.00010 -0.00149 0.00320 0.00172 2.00218 A70 2.03419 -0.00056 0.00108 -0.00036 0.00073 2.03491 A71 1.86080 -0.00011 0.00037 -0.00032 0.00004 1.86084 A72 1.87378 0.00105 0.00133 0.00301 0.00434 1.87812 A73 1.95827 -0.00015 -0.00009 0.00160 0.00157 1.95984 A74 2.15496 0.00005 0.00124 -0.00201 -0.00071 2.15425 A75 2.16755 0.00016 -0.00041 0.00048 0.00013 2.16768 A76 2.01783 0.00007 -0.00041 0.00046 0.00004 2.01787 A77 1.92730 -0.00008 0.00008 -0.00019 -0.00011 1.92719 A78 1.92539 0.00006 0.00024 -0.00004 0.00020 1.92559 A79 1.83823 0.00001 0.00010 0.00015 0.00025 1.83848 A80 1.90675 0.00000 -0.00018 0.00007 -0.00011 1.90664 A81 1.93334 0.00003 -0.00011 -0.00007 -0.00018 1.93315 A82 1.93228 -0.00002 -0.00011 0.00008 -0.00003 1.93225 A83 1.89049 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0.00939 -2.53730 D191 -0.53870 -0.00007 0.00530 -0.00116 0.00413 -0.53457 D192 -2.65809 0.00018 0.00573 -0.00009 0.00566 -2.65243 D193 1.53788 0.00018 0.00606 0.00035 0.00641 1.54429 D194 -0.65585 -0.00007 -0.00430 -0.00706 -0.01134 -0.66718 D195 -2.71177 0.00004 -0.00359 -0.00503 -0.00859 -2.72036 D196 1.57091 -0.00010 -0.00492 -0.00282 -0.00772 1.56319 D197 2.44641 0.00032 0.00973 0.00148 0.01118 2.45759 D198 -0.70496 -0.00043 -0.02059 -0.00455 -0.02518 -0.73014 D199 -1.76371 0.00027 0.00921 0.00148 0.01071 -1.75301 D200 1.36810 -0.00048 -0.02110 -0.00454 -0.02565 1.34245 D201 0.21750 0.00022 0.00948 -0.00055 0.00896 0.22647 D202 -2.93387 -0.00053 -0.02084 -0.00658 -0.02739 -2.96126 D203 1.54634 -0.00005 0.00302 0.01870 0.02165 1.56800 D204 -0.54886 -0.00025 0.00321 0.01857 0.02176 -0.52710 D205 -2.62481 0.00020 0.00616 0.01678 0.02291 -2.60190 D206 -0.51834 0.00028 0.00518 0.02051 0.02565 -0.49269 D207 -2.61354 0.00008 0.00537 0.02037 0.02575 -2.58779 D208 1.59370 0.00053 0.00832 0.01859 0.02690 1.62060 D209 -2.61991 0.00000 0.00135 0.01968 0.02100 -2.59891 D210 1.56808 -0.00020 0.00155 0.01954 0.02110 1.58918 D211 -0.50787 0.00026 0.00450 0.01776 0.02225 -0.48562 D212 1.19325 -0.00034 -0.00117 -0.00455 -0.00583 1.18742 D213 -0.89642 0.00019 0.00204 -0.00326 -0.00127 -0.89768 D214 -2.93970 0.00002 0.00408 -0.00298 0.00102 -2.93868 D215 0.55753 -0.00002 0.00238 -0.00939 -0.00707 0.55046 D216 2.69353 -0.00017 0.00033 -0.00928 -0.00897 2.68457 D217 -1.55033 -0.00001 -0.00098 -0.01106 -0.01197 -1.56230 D218 -0.55086 -0.00042 -0.00503 -0.02520 -0.03025 -0.58111 D219 1.48084 -0.00024 -0.00483 -0.02633 -0.03120 1.44964 D220 -2.79156 -0.00007 -0.00557 -0.02728 -0.03288 -2.82444 D221 1.53590 -0.00016 -0.00396 -0.02620 -0.03018 1.50572 D222 -2.71559 0.00002 -0.00377 -0.02732 -0.03114 -2.74672 D223 -0.70481 0.00020 -0.00450 -0.02828 -0.03281 -0.73762 D224 -2.62973 0.00027 -0.00325 -0.02343 -0.02667 -2.65641 D225 -0.59803 0.00045 -0.00306 -0.02455 -0.02763 -0.62566 D226 1.41275 0.00063 -0.00380 -0.02551 -0.02930 1.38345 D227 3.02256 0.00030 0.13815 0.08632 0.22455 -3.03608 D228 -1.13685 0.00046 0.13876 0.08368 0.22236 -0.91450 D229 0.96883 0.00082 0.13965 0.08612 0.22578 1.19461 D230 -1.02185 -0.00030 -0.00112 0.01521 0.01406 -1.00779 D231 1.06298 -0.00004 -0.00101 0.01410 0.01301 1.07599 D232 -3.13705 0.00000 -0.00152 0.01422 0.01266 -3.12438 D233 -3.04773 -0.00015 -0.00185 0.01589 0.01406 -3.03367 D234 -0.96290 0.00012 -0.00174 0.01478 0.01300 -0.94990 D235 1.12026 0.00016 -0.00225 0.01490 0.01266 1.13292 D236 1.19535 -0.00014 -0.00212 0.01380 0.01167 1.20702 D237 -3.00300 0.00012 -0.00201 0.01269 0.01061 -2.99239 D238 -0.91985 0.00016 -0.00252 0.01281 0.01027 -0.90957 D239 1.09357 0.00042 0.01253 -0.00640 0.00606 1.09963 D240 -1.11695 0.00041 0.01178 -0.00442 0.00744 -1.10951 D241 3.11278 0.00033 0.01191 -0.00664 0.00527 3.11805 D242 -0.00293 -0.00058 -0.01694 -0.00344 -0.02036 -0.02329 D243 -3.13485 0.00016 0.01314 0.00252 0.01563 -3.11921 Item Value Threshold Converged? Maximum Force 0.001968 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.361741 0.001800 NO RMS Displacement 0.048210 0.001200 NO Predicted change in Energy=-4.607326D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:08:47 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 -7.199063 0.003531 0.980281 2 6 0 -5.560764 0.279555 -0.719916 3 6 0 -6.305153 1.560309 -1.119113 4 6 0 -7.816239 1.303966 -1.052600 5 6 0 -8.143799 0.620136 0.248748 6 1 0 -6.018487 1.827681 -2.138170 7 1 0 -8.329537 2.275105 -1.101490 8 1 0 -9.154036 0.644913 0.643373 9 1 0 -5.878638 -0.563025 -1.345718 10 8 0 -5.878499 -0.060813 0.643170 11 8 0 -4.192775 0.519711 -0.863955 12 8 0 -5.924505 2.656193 -0.294148 13 1 0 -6.273516 2.496597 0.600551 14 8 0 -8.141568 0.513725 -2.203114 15 1 0 -9.013090 0.114044 -2.054956 16 6 0 -7.532516 -0.628693 2.311862 17 8 0 -6.957821 -1.799917 2.638869 18 8 0 -8.302054 -0.090815 3.074022 19 6 0 -6.401618 -2.685246 1.645072 20 1 0 -5.357872 -2.449219 1.442017 21 1 0 -6.489376 -3.683759 2.076596 22 1 0 -6.969586 -2.643985 0.711665 23 6 0 -2.256779 -0.922783 -0.621790 24 6 0 -0.772396 0.832313 -1.260511 25 6 0 -1.612507 1.902630 -0.541615 26 6 0 -2.463630 1.287256 0.589329 27 6 0 -3.219971 0.042027 0.074846 28 1 0 -1.557967 -1.317631 0.133709 29 1 0 -2.289988 2.336383 -1.283251 30 1 0 -1.791967 0.966371 1.397381 31 1 0 -3.707800 -0.456336 0.911454 32 1 0 -0.328292 1.231244 -2.175560 33 8 0 -1.524146 -0.283430 -1.667160 34 8 0 0.272347 0.473228 -0.353158 35 8 0 -0.786512 2.963792 -0.094484 36 1 0 -0.114729 2.567686 0.485574 37 8 0 -3.345433 2.218743 1.164609 38 1 0 -4.021928 2.439856 0.493002 39 6 0 -2.979395 -2.133166 -1.208007 40 8 0 -2.278483 -2.718628 -2.182416 41 8 0 -4.042840 -2.546403 -0.788152 42 6 0 -2.874596 -3.897760 -2.756292 43 1 0 -3.001754 -4.670384 -1.993850 44 1 0 -3.847663 -3.657723 -3.191513 45 1 0 -2.178326 -4.226672 -3.527098 46 6 0 2.660939 0.504873 -0.734242 47 6 0 3.633994 -0.878781 0.920836 48 6 0 2.904909 -2.030625 0.176311 49 6 0 1.447463 -1.643177 -0.096812 50 6 0 1.357570 -0.299292 -0.894354 51 1 0 3.417046 0.077835 -1.402423 52 1 0 2.906417 -2.902075 0.844387 53 1 0 0.982446 -2.438628 -0.690936 54 1 0 1.175798 -0.497073 -1.952091 55 1 0 3.519801 -0.984752 2.001860 56 8 0 3.096551 0.408403 0.623604 57 8 0 4.991735 -0.927428 0.553514 58 8 0 3.509501 -2.343766 -1.062634 59 1 0 4.409555 -2.656466 -0.861301 60 8 0 0.793177 -1.545998 1.163273 61 1 0 0.362909 -0.673012 1.171055 62 6 0 2.439851 1.947055 -1.164937 63 8 0 2.655739 2.844629 -0.194775 64 8 0 2.096378 2.217408 -2.296159 65 6 0 2.372929 4.218231 -0.558126 66 1 0 2.985107 4.517861 -1.411528 67 1 0 1.314075 4.316316 -0.806069 68 1 0 2.623707 4.802791 0.326498 69 6 0 7.301755 -1.315124 1.147320 70 6 0 7.501384 0.538558 -0.387124 71 6 0 6.641120 1.496638 0.461618 72 6 0 6.188388 0.831930 1.775112 73 6 0 5.959244 -0.673775 1.572979 74 1 0 7.832125 -1.626124 2.054662 75 1 0 5.754597 1.776100 -0.124672 76 1 0 7.015879 0.941000 2.485517 77 1 0 5.621117 -1.126197 2.512391 78 1 0 6.862300 -0.044112 -1.060071 79 8 0 8.186392 -0.396107 0.498443 80 8 0 8.444715 1.186817 -1.144788 81 1 0 8.709413 1.981603 -0.643967 82 8 0 7.438430 2.645430 0.728593 83 1 0 6.942251 3.210493 1.341280 84 8 0 5.092995 1.517381 2.349372 85 1 0 4.336914 1.459940 1.729795 86 6 0 7.122691 -2.582015 0.278186 87 8 0 8.014997 -2.671496 -0.716369 88 8 0 6.295044 -3.436916 0.497533 89 1 0 8.576951 -1.865778 -0.662121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1282632 0.0230655 0.0217309 Leave Link 202 at Sat Mar 29 19:08:47 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 7776.4333086491 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 Sat Mar 29 19:08:47 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= 1.03D-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= 704 705 705 705 705 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:08:49 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 Sat Mar 29 19:08:49 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= 0.008335 0.005302 -0.001908 Rot= 0.999999 0.001162 -0.000241 -0.000200 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= -2856.86937422860 Leave Link 401 at Sat Mar 29 19:08:55 2014, MaxMem= 1048576000 cpu: 44.1 (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= -2856.95672467755 DIIS: error= 1.78D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.95672467755 IErMin= 1 ErrMin= 1.78D-03 ErrMax= 1.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-03 BMatP= 9.42D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.78D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.398 Goal= None Shift= 0.000 GapD= 1.398 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.00D-04 MaxDP=3.20D-02 OVMax= 2.19D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.00D-04 CP: 1.00D+00 E= -2856.97290178498 Delta-E= -0.016177107434 Rises=F Damp=F DIIS: error= 3.64D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97290178498 IErMin= 2 ErrMin= 3.64D-04 ErrMax= 3.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-04 BMatP= 9.42D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03 Coeff-Com: -0.412D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.410D-01 0.104D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.23D-05 MaxDP=4.65D-03 DE=-1.62D-02 OVMax= 5.90D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.90D-05 CP: 1.00D+00 1.08D+00 E= -2856.97283771586 Delta-E= 0.000064069127 Rises=F Damp=F DIIS: error= 8.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97290178498 IErMin= 2 ErrMin= 3.64D-04 ErrMax= 8.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-04 BMatP= 2.23D-04 IDIUse=3 WtCom= 2.60D-01 WtEn= 7.40D-01 Coeff-Com: -0.461D-01 0.647D+00 0.399D+00 Coeff-En: 0.000D+00 0.564D+00 0.436D+00 Coeff: -0.120D-01 0.586D+00 0.426D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.63D-05 MaxDP=3.94D-03 DE= 6.41D-05 OVMax= 6.17D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.39D-05 CP: 1.00D+00 1.09D+00 4.30D-01 E= -2856.97314926428 Delta-E= -0.000311548421 Rises=F Damp=F DIIS: error= 3.16D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97314926428 IErMin= 4 ErrMin= 3.16D-04 ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-05 BMatP= 2.23D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 Coeff-Com: -0.210D-01 0.232D+00 0.272D+00 0.517D+00 Coeff-En: 0.000D+00 0.000D+00 0.875D-01 0.913D+00 Coeff: -0.209D-01 0.231D+00 0.271D+00 0.518D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.90D-06 MaxDP=1.32D-03 DE=-3.12D-04 OVMax= 2.11D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.52D-06 CP: 1.00D+00 1.10D+00 5.37D-01 6.54D-01 E= -2856.97318163428 Delta-E= -0.000032369999 Rises=F Damp=F DIIS: error= 7.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97318163428 IErMin= 5 ErrMin= 7.52D-05 ErrMax= 7.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-06 BMatP= 4.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.691D-02 0.588D-01 0.117D+00 0.327D+00 0.504D+00 Coeff: -0.691D-02 0.588D-01 0.117D+00 0.327D+00 0.504D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=3.00D-04 DE=-3.24D-05 OVMax= 4.17D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2856.97316486840 Delta-E= 0.000016765878 Rises=F Damp=F DIIS: error= 6.78D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97316486840 IErMin= 1 ErrMin= 6.78D-05 ErrMax= 6.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-06 BMatP= 6.94D-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=2.31D-06 MaxDP=3.00D-04 DE= 1.68D-05 OVMax= 2.53D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.21D-05 CP: 1.00D+00 E= -2856.97317089226 Delta-E= -0.000006023858 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97317089226 IErMin= 2 ErrMin= 2.13D-05 ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-07 BMatP= 6.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.823D-01 0.918D+00 Coeff: 0.823D-01 0.918D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=1.72D-04 DE=-6.02D-06 OVMax= 2.17D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.80D-06 CP: 1.00D+00 1.01D+00 E= -2856.97317028981 Delta-E= 0.000000602444 Rises=F Damp=F DIIS: error= 2.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97317089226 IErMin= 2 ErrMin= 2.13D-05 ErrMax= 2.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 4.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-02 0.628D+00 0.377D+00 Coeff: -0.461D-02 0.628D+00 0.377D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=1.25D-04 DE= 6.02D-07 OVMax= 1.60D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.85D-07 CP: 1.00D+00 1.01D+00 4.05D-01 E= -2856.97317123042 Delta-E= -0.000000940605 Rises=F Damp=F DIIS: error= 4.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97317123042 IErMin= 4 ErrMin= 4.52D-06 ErrMax= 4.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-08 BMatP= 4.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-02 0.362D+00 0.235D+00 0.409D+00 Coeff: -0.536D-02 0.362D+00 0.235D+00 0.409D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=2.01D-05 DE=-9.41D-07 OVMax= 2.32D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.01D+00 4.16D-01 5.66D-01 E= -2856.97317125409 Delta-E= -0.000000023674 Rises=F Damp=F DIIS: error= 9.01D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97317125409 IErMin= 5 ErrMin= 9.01D-07 ErrMax= 9.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 3.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-02 0.135D+00 0.906D-01 0.226D+00 0.551D+00 Coeff: -0.243D-02 0.135D+00 0.906D-01 0.226D+00 0.551D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.82D-08 MaxDP=4.29D-06 DE=-2.37D-08 OVMax= 4.54D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.80D-08 CP: 1.00D+00 1.01D+00 4.12D-01 5.76D-01 7.72D-01 E= -2856.97317125535 Delta-E= -0.000000001259 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97317125535 IErMin= 6 ErrMin= 2.30D-07 ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-11 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-03 0.248D-01 0.173D-01 0.588D-01 0.230D+00 0.670D+00 Coeff: -0.556D-03 0.248D-01 0.173D-01 0.588D-01 0.230D+00 0.670D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=1.43D-06 DE=-1.26D-09 OVMax= 2.37D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 1.00D+00 1.01D+00 4.13D-01 5.83D-01 8.11D-01 CP: 8.47D-01 E= -2856.97317125491 Delta-E= 0.000000000437 Rises=F Damp=F DIIS: error= 2.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97317125535 IErMin= 6 ErrMin= 2.30D-07 ErrMax= 2.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-11 BMatP= 7.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-04-0.363D-02-0.192D-02 0.580D-02 0.734D-01 0.470D+00 Coeff-Com: 0.456D+00 Coeff: -0.141D-04-0.363D-02-0.192D-02 0.580D-02 0.734D-01 0.470D+00 Coeff: 0.456D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.62D-09 MaxDP=9.88D-07 DE= 4.37D-10 OVMax= 1.60D-06 SCF Done: E(RB3LYP) = -2856.97317125 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0086 KE= 2.832493152560D+03 PE=-2.224492824867D+04 EE= 8.779028616208D+03 Leave Link 502 at Sat Mar 29 19:11:57 2014, MaxMem= 1048576000 cpu: 1454.4 (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 Sat Mar 29 19:11:58 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 Sat Mar 29 19:11:58 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 Sat Mar 29 19:12:53 2014, MaxMem= 1048576000 cpu: 437.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.42299718D-01-2.03324894D-01-6.31765188D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018796 -0.000159987 0.000326906 2 6 -0.000248182 -0.000698000 -0.000447403 3 6 0.000234263 0.000200654 -0.000286133 4 6 0.000158491 -0.000233100 -0.000079517 5 6 0.000095343 0.000148235 0.000075691 6 1 -0.000281281 -0.000059549 -0.000186521 7 1 -0.000027816 0.000161846 0.000057958 8 1 -0.000116646 -0.000089515 -0.000137468 9 1 0.000110629 -0.000294959 0.000123504 10 8 0.000974775 0.000041454 0.000127263 11 8 0.000130085 0.001446125 0.000348725 12 8 0.000451809 -0.000141160 0.001015351 13 1 -0.000418523 0.000032521 -0.000264536 14 8 0.000135947 -0.000069781 0.000262369 15 1 -0.000024702 0.000026657 -0.000091277 16 6 -0.000502020 -0.000155037 -0.000444999 17 8 0.000118140 -0.000224352 -0.000513751 18 8 -0.000005528 0.000368550 0.000359001 19 6 0.000123476 0.000415434 0.000614574 20 1 0.000042117 -0.000021884 -0.000186553 21 1 0.000193122 -0.000042043 -0.000037711 22 1 -0.000131345 0.000202559 -0.000212283 23 6 -0.000237901 -0.000002550 0.000012962 24 6 -0.000540768 -0.000465584 -0.000501704 25 6 0.000208987 0.000315712 0.000033266 26 6 -0.000338624 0.000089536 0.000216532 27 6 -0.000335219 -0.000475176 -0.000655851 28 1 0.000002273 0.000036726 0.000100267 29 1 0.000024686 0.000038292 -0.000055623 30 1 -0.000059039 0.000144504 0.000047418 31 1 -0.000245181 -0.000184249 0.000322617 32 1 0.000040566 0.000182215 -0.000024589 33 8 0.000339303 0.000138285 -0.000149743 34 8 0.000316525 -0.000026160 0.000577879 35 8 -0.000139762 -0.000119805 0.000001535 36 1 0.000048411 -0.000080360 -0.000129023 37 8 -0.000304582 -0.000172836 0.000025459 38 1 0.000340790 -0.000126119 -0.000430023 39 6 -0.000352464 -0.000105754 0.000113461 40 8 0.000253677 -0.000019630 -0.000120448 41 8 -0.000023395 0.000012563 0.000239719 42 6 -0.000038198 -0.000006512 -0.000013058 43 1 -0.000007962 -0.000000357 0.000044823 44 1 -0.000024519 0.000011314 -0.000007011 45 1 0.000042050 0.000018112 -0.000014541 46 6 -0.000554779 -0.000020514 0.000434433 47 6 -0.000363439 0.000241344 -0.000277872 48 6 -0.000213343 0.000211998 0.000227236 49 6 0.000314851 0.000312992 0.000506041 50 6 0.000065808 -0.000004791 -0.000206321 51 1 -0.000016196 -0.000109175 -0.000176631 52 1 0.000054950 -0.000090517 0.000011335 53 1 -0.000153224 -0.000084069 0.000025072 54 1 0.000108162 -0.000056946 -0.000050802 55 1 -0.000042624 -0.000028454 0.000175214 56 8 0.000113933 -0.000068173 -0.000005770 57 8 0.000343614 -0.000875329 -0.000079223 58 8 0.000228449 -0.000228353 -0.000142340 59 1 -0.000145799 0.000129813 -0.000132052 60 8 0.000038433 -0.000017443 -0.000623397 61 1 0.000112344 -0.000084692 0.000351575 62 6 0.000607213 0.000471455 -0.000535629 63 8 -0.000419275 -0.000071929 0.000165870 64 8 -0.000210640 -0.000214678 0.000465986 65 6 0.000064337 -0.000317831 -0.000205757 66 1 0.000004624 -0.000014036 0.000037594 67 1 -0.000034872 0.000056967 0.000052858 68 1 0.000061270 0.000134224 0.000016502 69 6 -0.000548167 0.000436087 -0.000455900 70 6 -0.000133778 -0.000246174 -0.000020761 71 6 0.000597099 -0.000273066 0.000242164 72 6 0.000063988 0.000049464 -0.000248146 73 6 0.000337326 0.000291028 0.000086754 74 1 -0.000055792 -0.000171408 0.000026626 75 1 0.000009870 0.000311616 -0.000069262 76 1 -0.000047980 -0.000021750 0.000118237 77 1 -0.000032317 -0.000136649 -0.000047310 78 1 -0.000024267 0.000027620 -0.000086062 79 8 0.000039359 0.000201970 -0.000242688 80 8 0.000098765 0.000320061 -0.000066484 81 1 0.000082424 -0.000409235 0.000315018 82 8 -0.000093900 -0.000077670 -0.000621320 83 1 -0.000493975 0.000132984 0.000342593 84 8 -0.000222597 0.000151295 0.000300910 85 1 0.000210768 0.000067686 -0.000217487 86 6 0.001280244 -0.001110620 0.001532426 87 8 -0.000172464 0.000410527 -0.000455154 88 8 -0.000770903 0.000726526 -0.000427663 89 1 -0.000050509 -0.000008988 -0.000097929 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532426 RMS 0.000315606 Leave Link 716 at Sat Mar 29 19:12:53 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 0.002538584 RMS 0.000266591 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 = .26659D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 25 26 DE= -2.56D-04 DEPred=-4.61D-04 R= 5.56D-01 TightC=F SS= 1.41D+00 RLast= 4.39D-01 DXNew= 3.1759D+00 1.3166D+00 Trust test= 5.56D-01 RLast= 4.39D-01 DXMaxT set to 1.89D+00 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 0 1 0 -1 0 0 -1 1 ITU= 1 0 0 0 1 0 Eigenvalues --- 0.00100 0.00233 0.00311 0.00412 0.00478 Eigenvalues --- 0.00532 0.00564 0.00579 0.00617 0.00654 Eigenvalues --- 0.00760 0.00847 0.00956 0.01095 0.01123 Eigenvalues --- 0.01275 0.01276 0.01343 0.01356 0.01392 Eigenvalues --- 0.01412 0.01446 0.01481 0.01517 0.01533 Eigenvalues --- 0.01556 0.01556 0.01603 0.01744 0.01776 Eigenvalues --- 0.01844 0.01897 0.02066 0.02099 0.02207 Eigenvalues --- 0.02237 0.02346 0.02491 0.02799 0.02876 Eigenvalues --- 0.03046 0.03251 0.03265 0.03547 0.03631 Eigenvalues --- 0.03729 0.03772 0.04308 0.04344 0.04405 Eigenvalues --- 0.04461 0.04487 0.04529 0.04576 0.04621 Eigenvalues --- 0.04772 0.04876 0.04929 0.04952 0.05064 Eigenvalues --- 0.05101 0.05198 0.05232 0.05318 0.05351 Eigenvalues --- 0.05458 0.05493 0.05533 0.05655 0.05909 Eigenvalues --- 0.05936 0.05973 0.06152 0.06203 0.06382 Eigenvalues --- 0.06493 0.06610 0.06659 0.06692 0.06868 Eigenvalues --- 0.06894 0.06983 0.07086 0.07151 0.07184 Eigenvalues --- 0.07221 0.07381 0.07498 0.07645 0.07998 Eigenvalues --- 0.08222 0.08339 0.08646 0.08793 0.09418 Eigenvalues --- 0.09526 0.09704 0.09759 0.10096 0.10229 Eigenvalues --- 0.10342 0.10540 0.10692 0.10769 0.10875 Eigenvalues --- 0.11363 0.11630 0.12013 0.12203 0.12759 Eigenvalues --- 0.13295 0.14707 0.15337 0.15553 0.15786 Eigenvalues --- 0.15880 0.15944 0.15975 0.15987 0.15994 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16012 Eigenvalues --- 0.16019 0.16037 0.16041 0.16076 0.16226 Eigenvalues --- 0.16245 0.16322 0.16485 0.16637 0.16889 Eigenvalues --- 0.17145 0.17184 0.17557 0.18233 0.18654 Eigenvalues --- 0.18794 0.19411 0.19613 0.19823 0.20139 Eigenvalues --- 0.20306 0.20385 0.20572 0.20883 0.21403 Eigenvalues --- 0.22653 0.23262 0.23499 0.23874 0.24165 Eigenvalues --- 0.24841 0.24864 0.25006 0.25032 0.25045 Eigenvalues --- 0.25180 0.25264 0.25535 0.25572 0.25899 Eigenvalues --- 0.26104 0.26325 0.26788 0.27027 0.27407 Eigenvalues --- 0.27460 0.27580 0.27637 0.27925 0.28125 Eigenvalues --- 0.28345 0.28474 0.28610 0.29847 0.30045 Eigenvalues --- 0.30364 0.30506 0.30567 0.30641 0.30695 Eigenvalues --- 0.30724 0.30747 0.30806 0.30875 0.30892 Eigenvalues --- 0.30917 0.31027 0.31107 0.31133 0.31150 Eigenvalues --- 0.31153 0.31321 0.31410 0.31549 0.31640 Eigenvalues --- 0.31695 0.31775 0.31790 0.31862 0.31927 Eigenvalues --- 0.31940 0.31949 0.31975 0.32223 0.32645 Eigenvalues --- 0.33207 0.33698 0.35457 0.35970 0.36920 Eigenvalues --- 0.37934 0.38371 0.38673 0.40036 0.40552 Eigenvalues --- 0.40770 0.40805 0.41299 0.41398 0.41675 Eigenvalues --- 0.41937 0.42079 0.42299 0.42713 0.43052 Eigenvalues --- 0.43297 0.43445 0.43677 0.43862 0.44382 Eigenvalues --- 0.44701 0.44856 0.45094 0.46102 0.46612 Eigenvalues --- 0.48709 0.51329 0.51956 0.52721 0.53145 Eigenvalues --- 0.53197 0.53222 0.53400 0.53722 0.53821 Eigenvalues --- 0.53908 0.53983 0.54058 0.54272 0.54370 Eigenvalues --- 0.54496 0.58967 0.88502 0.89947 0.90669 Eigenvalues --- 0.91575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-8.16766261D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.34D-04 SmlDif= 1.00D-05 RMS Error= 0.8226298867D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.57372 0.26725 0.13900 0.15378 -0.13375 Iteration 1 RMS(Cart)= 0.02088567 RMS(Int)= 0.00018002 Iteration 2 RMS(Cart)= 0.00029658 RMS(Int)= 0.00001827 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001826 ITry= 1 IFail=0 DXMaxC= 8.93D-02 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54087 0.00000 0.00012 0.00006 0.00018 2.54105 R2 2.57840 0.00018 0.00011 0.00028 0.00038 2.57879 R3 2.85593 -0.00057 -0.00001 -0.00040 -0.00042 2.85552 R4 2.89924 -0.00015 -0.00050 -0.00014 -0.00064 2.89860 R5 2.07234 0.00012 0.00016 -0.00028 -0.00012 2.07222 R6 2.72200 -0.00027 0.00095 -0.00132 -0.00037 2.72163 R7 2.63873 -0.00074 -0.00133 0.00169 0.00037 2.63910 R8 2.89906 -0.00025 -0.00006 -0.00083 -0.00089 2.89817 R9 2.06330 0.00008 0.00015 0.00019 0.00034 2.06364 R10 2.69007 0.00036 0.00012 -0.00025 -0.00013 2.68995 R11 2.84617 -0.00009 -0.00009 0.00006 -0.00003 2.84614 R12 2.07782 0.00015 0.00010 0.00014 0.00024 2.07806 R13 2.70832 -0.00014 0.00006 -0.00001 0.00006 2.70837 R14 2.05009 0.00006 0.00003 0.00007 0.00011 2.05019 R15 2.70955 -0.00066 0.00019 -0.00155 -0.00136 2.70819 R16 1.83971 -0.00010 -0.00001 -0.00010 -0.00011 1.83960 R17 1.83337 0.00000 -0.00002 0.00001 -0.00001 1.83336 R18 2.54164 -0.00022 0.00021 -0.00058 -0.00037 2.54127 R19 2.28523 0.00039 0.00003 0.00032 0.00035 2.28558 R20 2.72593 -0.00037 -0.00012 -0.00018 -0.00030 2.72563 R21 2.05828 0.00007 0.00041 -0.00091 -0.00050 2.05778 R22 2.06226 0.00001 0.00013 -0.00001 0.00012 2.06239 R23 2.06624 0.00026 0.00010 0.00028 0.00038 2.06662 R24 2.89313 -0.00021 0.00056 0.00031 0.00087 2.89401 R25 2.08301 0.00006 0.00006 0.00021 0.00027 2.08328 R26 2.69796 0.00017 -0.00024 -0.00025 -0.00049 2.69747 R27 2.88507 0.00005 -0.00042 0.00073 0.00031 2.88538 R28 2.90808 0.00019 -0.00021 0.00064 0.00043 2.90851 R29 2.06464 0.00010 0.00008 0.00038 0.00046 2.06510 R30 2.65597 -0.00019 0.00049 -0.00174 -0.00125 2.65472 R31 2.70153 0.00062 -0.00018 0.00145 0.00127 2.70280 R32 2.91663 0.00019 0.00030 0.00044 0.00074 2.91737 R33 2.06763 0.00004 0.00020 -0.00004 0.00016 2.06779 R34 2.67799 -0.00024 -0.00002 -0.00022 -0.00024 2.67775 R35 2.91982 -0.00032 -0.00048 0.00036 -0.00012 2.91970 R36 2.07616 -0.00004 0.00017 -0.00026 -0.00009 2.07607 R37 2.65652 -0.00039 -0.00059 0.00096 0.00037 2.65689 R38 2.05820 0.00044 0.00037 0.00022 0.00059 2.05879 R39 2.71713 0.00008 -0.00041 0.00140 0.00099 2.71812 R40 1.83669 -0.00001 -0.00005 0.00012 0.00007 1.83676 R41 1.84922 0.00003 -0.00008 -0.00005 -0.00013 1.84909 R42 2.52370 0.00020 0.00022 -0.00048 -0.00027 2.52343 R43 2.29736 0.00010 -0.00004 0.00034 0.00030 2.29767 R44 2.72215 -0.00001 -0.00003 0.00018 0.00015 2.72230 R45 2.06529 0.00003 0.00009 0.00006 0.00015 2.06543 R46 2.06482 0.00003 0.00009 0.00006 0.00015 2.06497 R47 2.05895 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-2.59891 0.00029 -0.00552 0.03439 0.02886 -2.57004 D210 1.58918 0.00013 -0.00511 0.03316 0.02806 1.61724 D211 -0.48562 0.00030 -0.00546 0.03572 0.03026 -0.45536 D212 1.18742 -0.00018 0.00157 -0.01182 -0.01032 1.17710 D213 -0.89768 -0.00012 0.00019 -0.01040 -0.01023 -0.90791 D214 -2.93868 -0.00026 0.00000 -0.00982 -0.00988 -2.94856 D215 0.55046 0.00025 0.00463 0.00009 0.00467 0.55513 D216 2.68457 0.00021 0.00497 -0.00080 0.00416 2.68873 D217 -1.56230 0.00028 0.00573 -0.00232 0.00347 -1.55883 D218 -0.58111 0.00009 0.00801 -0.03351 -0.02551 -0.60662 D219 1.44964 0.00006 0.00863 -0.03366 -0.02505 1.42458 D220 -2.82444 -0.00001 0.00946 -0.03585 -0.02641 -2.85085 D221 1.50572 0.00012 0.00811 -0.03300 -0.02490 1.48081 D222 -2.74672 0.00009 0.00873 -0.03315 -0.02445 -2.77117 D223 -0.73762 0.00002 0.00956 -0.03534 -0.02580 -0.76342 D224 -2.65641 -0.00023 0.00629 -0.03432 -0.02802 -2.68443 D225 -0.62566 -0.00027 0.00691 -0.03447 -0.02757 -0.65322 D226 1.38345 -0.00033 0.00774 -0.03666 -0.02892 1.35453 D227 -3.03608 0.00001 -0.05935 0.12632 0.06704 -2.96904 D228 -0.91450 0.00002 -0.05836 0.12721 0.06879 -0.84570 D229 1.19461 -0.00003 -0.06025 0.12771 0.06746 1.26206 D230 -1.00779 -0.00021 -0.00375 0.00621 0.00243 -1.00536 D231 1.07599 -0.00015 -0.00359 0.00744 0.00379 1.07978 D232 -3.12438 -0.00010 -0.00336 0.00622 0.00283 -3.12155 D233 -3.03367 -0.00020 -0.00431 0.00555 0.00124 -3.03243 D234 -0.94990 -0.00014 -0.00415 0.00678 0.00260 -0.94730 D235 1.13292 -0.00009 -0.00392 0.00556 0.00164 1.13456 D236 1.20702 -0.00020 -0.00341 0.00448 0.00107 1.20809 D237 -2.99239 -0.00014 -0.00324 0.00572 0.00243 -2.98996 D238 -0.90957 -0.00009 -0.00302 0.00450 0.00147 -0.90811 D239 1.09963 -0.00003 0.00043 -0.00380 -0.00341 1.09622 D240 -1.10951 -0.00020 0.00037 -0.00301 -0.00260 -1.11210 D241 3.11805 -0.00014 0.00120 -0.00454 -0.00335 3.11470 D242 -0.02329 0.00036 0.00219 0.00606 0.00826 -0.01504 D243 -3.11921 -0.00052 -0.00107 -0.01209 -0.01318 -3.13239 Item Value Threshold Converged? Maximum Force 0.002539 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.089312 0.001800 NO RMS Displacement 0.020817 0.001200 NO Predicted change in Energy=-1.645229D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:12:53 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 -7.204094 -0.013830 0.975736 2 6 0 -5.566431 0.287414 -0.720581 3 6 0 -6.319992 1.566440 -1.106593 4 6 0 -7.828253 1.294520 -1.049361 5 6 0 -8.153040 0.599483 0.246713 6 1 0 -6.031029 1.850569 -2.120646 7 1 0 -8.351418 2.260689 -1.094867 8 1 0 -9.164483 0.612362 0.638962 9 1 0 -5.874918 -0.553022 -1.353808 10 8 0 -5.882678 -0.066676 0.639142 11 8 0 -4.200658 0.544490 -0.858184 12 8 0 -5.954541 2.651828 -0.261247 13 1 0 -6.311200 2.474943 0.627099 14 8 0 -8.139038 0.506727 -2.205598 15 1 0 -9.010760 0.103892 -2.067533 16 6 0 -7.534572 -0.659236 2.301474 17 8 0 -6.954743 -1.830950 2.616635 18 8 0 -8.304416 -0.131089 3.070392 19 6 0 -6.381589 -2.696019 1.614887 20 1 0 -5.344454 -2.435474 1.409372 21 1 0 -6.445331 -3.699418 2.039403 22 1 0 -6.954606 -2.659471 0.684135 23 6 0 -2.264819 -0.907048 -0.611086 24 6 0 -0.772301 0.838818 -1.254320 25 6 0 -1.609128 1.916153 -0.541618 26 6 0 -2.473227 1.312886 0.586537 27 6 0 -3.227719 0.064168 0.078028 28 1 0 -1.569783 -1.299258 0.149462 29 1 0 -2.278882 2.353257 -1.288415 30 1 0 -1.813015 1.001991 1.407760 31 1 0 -3.716579 -0.429021 0.917501 32 1 0 -0.327227 1.232522 -2.171451 33 8 0 -1.525518 -0.276607 -1.656819 34 8 0 0.273935 0.483372 -0.346197 35 8 0 -0.777678 2.972250 -0.093005 36 1 0 -0.107738 2.571348 0.485949 37 8 0 -3.363128 2.252671 1.135738 38 1 0 -4.027240 2.463119 0.448625 39 6 0 -2.987027 -2.120488 -1.191893 40 8 0 -2.290265 -2.705896 -2.169115 41 8 0 -4.044780 -2.538563 -0.762104 42 6 0 -2.885204 -3.889031 -2.736129 43 1 0 -3.004228 -4.660061 -1.970654 44 1 0 -3.862073 -3.654090 -3.165775 45 1 0 -2.192336 -4.217082 -3.510499 46 6 0 2.662190 0.500735 -0.734697 47 6 0 3.636395 -0.882937 0.920342 48 6 0 2.899412 -2.032053 0.179997 49 6 0 1.442033 -1.639266 -0.084546 50 6 0 1.354080 -0.298028 -0.886190 51 1 0 3.413112 0.068750 -1.405784 52 1 0 2.901954 -2.903804 0.847939 53 1 0 0.969279 -2.434736 -0.672607 54 1 0 1.168572 -0.498493 -1.942864 55 1 0 3.522154 -0.985377 2.001970 56 8 0 3.105387 0.406796 0.620642 57 8 0 4.993656 -0.942106 0.553121 58 8 0 3.494897 -2.346455 -1.063089 59 1 0 4.398157 -2.653390 -0.868264 60 8 0 0.796176 -1.536911 1.179805 61 1 0 0.380532 -0.656779 1.194723 62 6 0 2.443252 1.942492 -1.168723 63 8 0 2.665796 2.842053 -0.201455 64 8 0 2.093198 2.210455 -2.298230 65 6 0 2.389214 4.216008 -0.568368 66 1 0 2.999308 4.508869 -1.425643 67 1 0 1.329660 4.319806 -0.811274 68 1 0 2.648009 4.802508 0.312853 69 6 0 7.305397 -1.320592 1.151581 70 6 0 7.528347 0.531449 -0.384440 71 6 0 6.640137 1.482769 0.443491 72 6 0 6.190750 0.828335 1.762159 73 6 0 5.961050 -0.678613 1.570583 74 1 0 7.827638 -1.636058 2.062293 75 1 0 5.752890 1.735094 -0.154429 76 1 0 7.019165 0.942193 2.470917 77 1 0 5.622237 -1.124780 2.512879 78 1 0 6.909562 -0.053620 -1.074322 79 8 0 8.198310 -0.401104 0.515028 80 8 0 8.487406 1.186299 -1.116240 81 1 0 8.738583 1.979708 -0.606787 82 8 0 7.406747 2.653091 0.699647 83 1 0 6.916057 3.183114 1.347855 84 8 0 5.097569 1.520791 2.332718 85 1 0 4.341990 1.461588 1.712595 86 6 0 7.131539 -2.584482 0.277737 87 8 0 8.025012 -2.667282 -0.717051 88 8 0 6.292804 -3.432356 0.480650 89 1 0 8.589624 -1.864085 -0.655839 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1286332 0.0230402 0.0216933 Leave Link 202 at Sat Mar 29 19:12:53 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 7776.2806587698 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 Sat Mar 29 19:12:53 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= 699 699 699 699 699 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:12:56 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 19:12:56 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= -0.001088 -0.000129 0.000835 Rot= 1.000000 -0.000225 -0.000061 -0.000121 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86899412889 Leave Link 401 at Sat Mar 29 19:13:02 2014, MaxMem= 1048576000 cpu: 43.5 (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= -2856.97029232727 DIIS: error= 6.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97029232727 IErMin= 1 ErrMin= 6.88D-04 ErrMax= 6.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-03 BMatP= 1.68D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.398 Goal= None Shift= 0.000 RMSDP=8.94D-05 MaxDP=6.57D-03 OVMax= 7.21D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 8.94D-05 CP: 1.00D+00 E= -2856.97322709520 Delta-E= -0.002934767930 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97322709520 IErMin= 2 ErrMin= 1.16D-04 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-05 BMatP= 1.68D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: -0.478D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.478D-01 0.105D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=1.29D-03 DE=-2.93D-03 OVMax= 1.38D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.55D-05 CP: 1.00D+00 1.07D+00 E= -2856.97322442946 Delta-E= 0.000002665745 Rises=F Damp=F DIIS: error= 1.82D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97322709520 IErMin= 2 ErrMin= 1.16D-04 ErrMax= 1.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-05 BMatP= 3.50D-05 IDIUse=3 WtCom= 4.25D-01 WtEn= 5.75D-01 Coeff-Com: -0.448D-01 0.630D+00 0.415D+00 Coeff-En: 0.000D+00 0.520D+00 0.480D+00 Coeff: -0.191D-01 0.567D+00 0.452D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=7.73D-04 DE= 2.67D-06 OVMax= 1.30D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.16D-06 CP: 1.00D+00 1.08D+00 4.34D-01 E= -2856.97326528611 Delta-E= -0.000040856656 Rises=F Damp=F DIIS: error= 6.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97326528611 IErMin= 4 ErrMin= 6.70D-05 ErrMax= 6.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-06 BMatP= 3.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.203D+00 0.273D+00 0.542D+00 Coeff: -0.178D-01 0.203D+00 0.273D+00 0.542D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=3.29D-04 DE=-4.09D-05 OVMax= 5.30D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97324506337 Delta-E= 0.000020222744 Rises=F Damp=F DIIS: error= 6.70D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97324506337 IErMin= 1 ErrMin= 6.70D-05 ErrMax= 6.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-06 BMatP= 7.54D-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=2.91D-06 MaxDP=3.29D-04 DE= 2.02D-05 OVMax= 5.14D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.23D-05 CP: 1.00D+00 E= -2856.97324934394 Delta-E= -0.000004280570 Rises=F Damp=F DIIS: error= 6.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97324934394 IErMin= 2 ErrMin= 6.18D-05 ErrMax= 6.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-06 BMatP= 7.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D+00 0.651D+00 Coeff: 0.349D+00 0.651D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=4.28D-04 DE=-4.28D-06 OVMax= 6.76D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.60D-06 CP: 1.00D+00 9.89D-01 E= -2856.97324888753 Delta-E= 0.000000456406 Rises=F Damp=F DIIS: error= 7.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97324934394 IErMin= 2 ErrMin= 6.18D-05 ErrMax= 7.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-06 BMatP= 3.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.521D+00 0.480D+00 Coeff: -0.114D-02 0.521D+00 0.480D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=2.36D-04 DE= 4.56D-07 OVMax= 3.79D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.61D-07 CP: 1.00D+00 1.00D+00 4.82D-01 E= -2856.97325184598 Delta-E= -0.000002958443 Rises=F Damp=F DIIS: error= 6.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97325184598 IErMin= 4 ErrMin= 6.28D-06 ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-08 BMatP= 3.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.607D-02 0.308D+00 0.293D+00 0.405D+00 Coeff: -0.607D-02 0.308D+00 0.293D+00 0.405D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=2.58D-05 DE=-2.96D-06 OVMax= 2.55D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.01D+00 4.88D-01 5.14D-01 E= -2856.97325189143 Delta-E= -0.000000045451 Rises=F Damp=F DIIS: error= 6.89D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97325189143 IErMin= 5 ErrMin= 6.89D-07 ErrMax= 6.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 6.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-02 0.129D+00 0.124D+00 0.197D+00 0.553D+00 Coeff: -0.280D-02 0.129D+00 0.124D+00 0.197D+00 0.553D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.39D-08 MaxDP=5.42D-06 DE=-4.55D-08 OVMax= 1.29D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.75D-08 CP: 1.00D+00 1.01D+00 4.89D-01 5.19D-01 8.04D-01 E= -2856.97325189207 Delta-E= -0.000000000640 Rises=F Damp=F DIIS: error= 3.65D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97325189207 IErMin= 6 ErrMin= 3.65D-07 ErrMax= 3.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-10 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.740D-03 0.290D-01 0.281D-01 0.561D-01 0.355D+00 0.532D+00 Coeff: -0.740D-03 0.290D-01 0.281D-01 0.561D-01 0.355D+00 0.532D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=2.58D-06 DE=-6.40D-10 OVMax= 6.23D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.01D+00 4.89D-01 5.20D-01 8.58D-01 CP: 7.06D-01 E= -2856.97325189198 Delta-E= 0.000000000087 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97325189207 IErMin= 7 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-11 BMatP= 2.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-04-0.210D-02-0.185D-02 0.412D-02 0.135D+00 0.330D+00 Coeff-Com: 0.536D+00 Coeff: -0.389D-04-0.210D-02-0.185D-02 0.412D-02 0.135D+00 0.330D+00 Coeff: 0.536D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.98D-09 MaxDP=6.30D-07 DE= 8.73D-11 OVMax= 1.12D-06 SCF Done: E(RB3LYP) = -2856.97325189 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0086 KE= 2.832497007036D+03 PE=-2.224460881875D+04 EE= 8.778857901048D+03 Leave Link 502 at Sat Mar 29 19:15:57 2014, MaxMem= 1048576000 cpu: 1398.7 (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 Sat Mar 29 19:15:58 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 Sat Mar 29 19:15:58 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 Sat Mar 29 19:16:53 2014, MaxMem= 1048576000 cpu: 438.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.14221517D-01-2.47573635D-01-6.33542701D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224374 -0.000378975 0.000046779 2 6 -0.000033688 -0.000220930 -0.000068505 3 6 -0.000216058 0.000137582 -0.000191679 4 6 0.000059527 -0.000210826 -0.000214708 5 6 0.000077677 0.000153638 0.000158295 6 1 -0.000280212 0.000064054 -0.000014667 7 1 -0.000060769 0.000028539 0.000036653 8 1 -0.000044992 -0.000038651 -0.000084600 9 1 0.000157284 -0.000189974 0.000054167 10 8 0.000439820 0.000153393 0.000161503 11 8 0.000223786 0.000437964 -0.000438673 12 8 0.000231959 -0.000063275 -0.000159745 13 1 0.000237921 0.000173920 -0.000107938 14 8 0.000009315 0.000061643 0.000248463 15 1 -0.000034030 -0.000000687 -0.000112258 16 6 -0.000141875 -0.000057612 0.000067577 17 8 0.000049096 -0.000092749 -0.000313821 18 8 -0.000059972 0.000241578 0.000014669 19 6 0.000042458 0.000133731 0.000599965 20 1 -0.000070589 -0.000071438 -0.000114293 21 1 0.000063889 0.000018576 -0.000080553 22 1 -0.000012278 0.000016317 -0.000177436 23 6 -0.000375340 0.000087023 -0.000097286 24 6 0.000042775 0.000093164 -0.000789215 25 6 0.000344731 0.000002587 0.000174882 26 6 -0.000123360 0.000479165 0.000263040 27 6 -0.000150639 -0.000500043 -0.000022075 28 1 -0.000025071 0.000071007 0.000181962 29 1 -0.000000244 -0.000053059 -0.000071248 30 1 0.000092702 0.000123545 -0.000137101 31 1 -0.000070710 -0.000106869 0.000125389 32 1 -0.000004495 0.000152442 0.000096878 33 8 0.000085893 0.000164107 -0.000009968 34 8 0.000164829 -0.000773170 0.000747173 35 8 -0.000118539 0.000035325 0.000045183 36 1 0.000027817 -0.000043169 -0.000202826 37 8 0.000601811 -0.000385443 0.000050092 38 1 -0.000635442 -0.000047590 0.000484466 39 6 -0.000008019 -0.000450446 0.000533952 40 8 0.000156598 0.000129134 -0.000271194 41 8 0.000028278 0.000268355 -0.000137513 42 6 -0.000028308 -0.000041503 0.000025302 43 1 -0.000009374 0.000030770 -0.000008443 44 1 0.000026330 -0.000009907 0.000007301 45 1 -0.000015527 0.000038163 0.000033094 46 6 -0.000579157 0.000235062 0.000071922 47 6 -0.000359070 0.000128133 0.000011952 48 6 -0.000152754 0.000202011 0.000172066 49 6 0.000101830 0.000251493 0.000564799 50 6 0.000070670 0.000258235 -0.000283016 51 1 -0.000155333 -0.000050808 -0.000116125 52 1 0.000110500 -0.000025973 -0.000049069 53 1 -0.000112360 -0.000007559 0.000036597 54 1 0.000118761 -0.000171876 0.000044391 55 1 -0.000050023 -0.000049425 0.000037623 56 8 0.000067582 -0.000255054 0.000006244 57 8 0.000259939 -0.000131726 -0.000112419 58 8 0.000259177 -0.000155315 -0.000062169 59 1 0.000141941 -0.000029806 -0.000082854 60 8 -0.000185663 0.000570718 -0.000769931 61 1 -0.000003704 -0.000350103 0.000250467 62 6 0.000462278 0.000488326 0.000129732 63 8 -0.000288660 -0.000190537 -0.000120486 64 8 -0.000080510 -0.000115124 0.000135899 65 6 0.000047454 -0.000241946 -0.000088449 66 1 -0.000048345 -0.000019255 0.000038399 67 1 0.000013936 0.000006596 0.000035843 68 1 0.000033887 0.000051057 -0.000049504 69 6 0.000354519 -0.000228463 0.000314098 70 6 -0.000134179 -0.000262831 0.000025239 71 6 0.000282415 -0.000250659 -0.000391078 72 6 -0.000056184 0.000071232 -0.000244476 73 6 -0.000004439 0.000148950 -0.000081356 74 1 -0.000059037 0.000009823 0.000010124 75 1 0.000027724 0.000140950 0.000125735 76 1 -0.000029441 -0.000138988 0.000085131 77 1 0.000035517 -0.000022962 -0.000037418 78 1 0.000184682 -0.000069508 -0.000198843 79 8 -0.000118981 0.000104852 -0.000331255 80 8 -0.000110170 -0.000148372 -0.000448170 81 1 -0.000145083 -0.000288777 0.000474027 82 8 -0.000088369 0.000522594 0.000408289 83 1 -0.000227560 0.000337400 0.000126311 84 8 0.000073977 0.000121883 0.000242569 85 1 0.000005271 0.000102052 -0.000161725 86 6 -0.000465534 0.000256281 -0.000458223 87 8 0.000019487 -0.000070742 -0.000023602 88 8 0.000279712 -0.000089349 0.000197046 89 1 0.000082707 -0.000201895 0.000234628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789215 RMS 0.000225637 Leave Link 716 at Sat Mar 29 19:16:53 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 0.001038957 RMS 0.000199881 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 = .19988D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 25 26 27 DE= -8.06D-05 DEPred=-1.65D-04 R= 4.90D-01 Trust test= 4.90D-01 RLast= 2.11D-01 DXMaxT set to 1.89D+00 ITU= 0 1 1 0 0 1 1 1 1 1 1 1 1 0 1 0 -1 0 0 -1 ITU= 1 1 0 0 0 1 0 Eigenvalues --- 0.00098 0.00226 0.00292 0.00421 0.00480 Eigenvalues --- 0.00536 0.00563 0.00573 0.00647 0.00660 Eigenvalues --- 0.00752 0.00868 0.00949 0.01082 0.01105 Eigenvalues --- 0.01275 0.01276 0.01336 0.01351 0.01393 Eigenvalues --- 0.01413 0.01439 0.01477 0.01515 0.01534 Eigenvalues --- 0.01555 0.01565 0.01609 0.01765 0.01795 Eigenvalues --- 0.01842 0.01874 0.02045 0.02104 0.02237 Eigenvalues --- 0.02248 0.02445 0.02573 0.02818 0.02991 Eigenvalues --- 0.03048 0.03254 0.03356 0.03601 0.03646 Eigenvalues --- 0.03739 0.03911 0.04302 0.04376 0.04404 Eigenvalues --- 0.04472 0.04517 0.04562 0.04602 0.04663 Eigenvalues --- 0.04783 0.04877 0.04932 0.04949 0.05066 Eigenvalues --- 0.05109 0.05175 0.05261 0.05344 0.05440 Eigenvalues --- 0.05485 0.05512 0.05639 0.05778 0.05913 Eigenvalues --- 0.05937 0.05988 0.06146 0.06199 0.06386 Eigenvalues --- 0.06520 0.06596 0.06677 0.06728 0.06848 Eigenvalues --- 0.06893 0.07003 0.07131 0.07161 0.07204 Eigenvalues --- 0.07231 0.07388 0.07502 0.07642 0.08025 Eigenvalues --- 0.08278 0.08428 0.08672 0.08794 0.09422 Eigenvalues --- 0.09523 0.09738 0.09960 0.10133 0.10231 Eigenvalues --- 0.10341 0.10548 0.10693 0.10770 0.10930 Eigenvalues --- 0.11384 0.11736 0.12046 0.12380 0.12762 Eigenvalues --- 0.13267 0.14683 0.15367 0.15601 0.15812 Eigenvalues --- 0.15895 0.15956 0.15976 0.15995 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16010 0.16013 Eigenvalues --- 0.16021 0.16024 0.16056 0.16138 0.16230 Eigenvalues --- 0.16322 0.16516 0.16554 0.16855 0.16936 Eigenvalues --- 0.17191 0.17366 0.17687 0.18279 0.18762 Eigenvalues --- 0.18879 0.19496 0.19736 0.20137 0.20233 Eigenvalues --- 0.20376 0.20514 0.20618 0.20864 0.21602 Eigenvalues --- 0.22667 0.23338 0.23591 0.24010 0.24270 Eigenvalues --- 0.24817 0.24866 0.25007 0.25031 0.25080 Eigenvalues --- 0.25179 0.25350 0.25562 0.25703 0.25851 Eigenvalues --- 0.26143 0.26390 0.26788 0.27122 0.27427 Eigenvalues --- 0.27465 0.27586 0.27671 0.27944 0.28140 Eigenvalues --- 0.28304 0.28419 0.28814 0.29854 0.30072 Eigenvalues --- 0.30409 0.30516 0.30569 0.30642 0.30696 Eigenvalues --- 0.30728 0.30747 0.30811 0.30875 0.30894 Eigenvalues --- 0.30915 0.31032 0.31106 0.31133 0.31150 Eigenvalues --- 0.31157 0.31319 0.31475 0.31552 0.31626 Eigenvalues --- 0.31694 0.31774 0.31811 0.31877 0.31937 Eigenvalues --- 0.31947 0.31967 0.31984 0.32245 0.32645 Eigenvalues --- 0.33158 0.33697 0.35513 0.36015 0.37083 Eigenvalues --- 0.37831 0.38413 0.38686 0.40040 0.40538 Eigenvalues --- 0.40773 0.40809 0.41286 0.41397 0.41640 Eigenvalues --- 0.41958 0.42079 0.42284 0.42652 0.43256 Eigenvalues --- 0.43322 0.43507 0.43802 0.43870 0.44375 Eigenvalues --- 0.44703 0.44832 0.45099 0.46217 0.46802 Eigenvalues --- 0.48726 0.51421 0.52157 0.52735 0.53181 Eigenvalues --- 0.53203 0.53235 0.53419 0.53740 0.53844 Eigenvalues --- 0.53893 0.53997 0.54104 0.54242 0.54367 Eigenvalues --- 0.54496 0.59590 0.88516 0.89937 0.90648 Eigenvalues --- 0.91509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-5.37013844D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.12D-04 SmlDif= 1.00D-05 RMS Error= 0.6945510112D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.68002 0.43547 -0.13076 0.12229 -0.10702 Iteration 1 RMS(Cart)= 0.03641897 RMS(Int)= 0.00025613 Iteration 2 RMS(Cart)= 0.00081407 RMS(Int)= 0.00001299 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001299 ITry= 1 IFail=0 DXMaxC= 1.96D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54105 0.00005 -0.00001 -0.00020 -0.00021 2.54084 R2 2.57879 0.00039 -0.00033 0.00080 0.00047 2.57925 R3 2.85552 -0.00006 0.00029 -0.00064 -0.00036 2.85516 R4 2.89860 0.00025 0.00007 -0.00004 0.00003 2.89863 R5 2.07222 0.00007 -0.00023 -0.00010 -0.00034 2.07189 R6 2.72163 0.00021 0.00047 0.00095 0.00142 2.72304 R7 2.63910 -0.00018 -0.00012 -0.00077 -0.00089 2.63822 R8 2.89817 0.00000 0.00035 -0.00028 0.00007 2.89824 R9 2.06364 -0.00004 -0.00011 0.00010 -0.00001 2.06363 R10 2.68995 0.00005 -0.00048 -0.00045 -0.00093 2.68902 R11 2.84614 0.00000 0.00012 -0.00008 0.00004 2.84618 R12 2.07806 0.00005 -0.00018 0.00016 -0.00002 2.07804 R13 2.70837 -0.00014 0.00021 -0.00003 0.00018 2.70855 R14 2.05019 0.00001 -0.00007 0.00007 0.00000 2.05020 R15 2.70819 0.00028 0.00012 -0.00124 -0.00112 2.70707 R16 1.83960 -0.00022 -0.00001 -0.00042 -0.00042 1.83918 R17 1.83336 0.00001 0.00001 0.00002 0.00004 1.83340 R18 2.54127 0.00001 0.00005 -0.00031 -0.00027 2.54101 R19 2.28558 0.00015 -0.00009 0.00029 0.00020 2.28578 R20 2.72563 -0.00020 0.00008 -0.00060 -0.00052 2.72511 R21 2.05778 -0.00006 0.00027 -0.00070 -0.00044 2.05734 R22 2.06239 -0.00005 -0.00004 -0.00019 -0.00023 2.06215 R23 2.06662 0.00016 -0.00038 0.00060 0.00022 2.06684 R24 2.89401 -0.00031 -0.00003 -0.00063 -0.00066 2.89335 R25 2.08328 0.00008 -0.00011 0.00043 0.00032 2.08360 R26 2.69747 0.00016 0.00004 -0.00007 -0.00004 2.69742 R27 2.88538 -0.00011 -0.00004 -0.00004 -0.00007 2.88531 R28 2.90851 -0.00003 -0.00022 0.00100 0.00079 2.90929 R29 2.06510 -0.00003 0.00001 0.00005 0.00005 2.06516 R30 2.65472 -0.00014 -0.00003 -0.00105 -0.00109 2.65364 R31 2.70280 0.00018 -0.00033 0.00133 0.00100 2.70379 R32 2.91737 0.00015 -0.00036 0.00061 0.00025 2.91762 R33 2.06779 0.00003 -0.00008 -0.00001 -0.00010 2.06769 R34 2.67775 -0.00011 0.00012 -0.00023 -0.00011 2.67764 R35 2.91970 0.00026 0.00023 -0.00018 0.00005 2.91974 R36 2.07607 -0.00008 -0.00006 -0.00054 -0.00060 2.07547 R37 2.65689 -0.00006 0.00031 0.00060 0.00092 2.65781 R38 2.05879 0.00018 -0.00026 0.00082 0.00055 2.05934 R39 2.71812 -0.00043 -0.00008 0.00034 0.00025 2.71837 R40 1.83676 -0.00008 0.00005 -0.00002 0.00002 1.83678 R41 1.84909 0.00008 -0.00021 -0.00032 -0.00052 1.84857 R42 2.52343 0.00017 -0.00019 -0.00022 -0.00041 2.52302 R43 2.29767 -0.00017 0.00000 0.00023 0.00024 2.29790 R44 2.72230 -0.00003 0.00006 0.00020 0.00026 2.72256 R45 2.06543 -0.00003 -0.00007 -0.00003 -0.00011 2.06533 R46 2.06497 -0.00003 -0.00006 -0.00002 -0.00008 2.06489 R47 2.05914 -0.00004 -0.00007 -0.00003 -0.00011 2.05903 R48 2.91050 -0.00044 0.00003 0.00009 0.00012 2.91062 R49 2.07083 -0.00002 -0.00031 0.00027 -0.00004 2.07079 R50 2.70052 -0.00003 0.00000 -0.00037 -0.00037 2.70015 R51 2.87523 -0.00007 0.00011 0.00036 0.00047 2.87570 R52 2.93469 -0.00026 0.00002 -0.00094 -0.00092 2.93378 R53 2.06444 0.00005 -0.00022 0.00046 0.00023 2.06468 R54 2.69589 -0.00010 0.00013 0.00050 0.00063 2.69652 R55 2.65942 0.00023 -0.00025 -0.00007 -0.00032 2.65910 R56 2.89580 0.00011 0.00027 0.00002 0.00029 2.89608 R57 2.07535 -0.00001 -0.00009 0.00013 0.00004 2.07539 R58 2.67162 0.00034 -0.00021 0.00064 0.00043 2.67205 R59 2.95746 -0.00032 0.00003 -0.00132 -0.00130 2.95616 R60 2.07189 0.00003 -0.00020 -0.00021 -0.00041 2.07148 R61 2.68992 -0.00036 0.00035 0.00042 0.00076 2.69068 R62 2.06245 -0.00003 -0.00007 -0.00006 -0.00013 2.06232 R63 2.69941 -0.00014 -0.00004 0.00050 0.00046 2.69987 R64 1.83998 0.00012 0.00011 -0.00016 -0.00005 1.83993 R65 1.83956 -0.00031 0.00012 -0.00016 -0.00004 1.83952 R66 2.53135 -0.00043 0.00014 0.00022 0.00035 2.53170 R67 2.29127 -0.00013 0.00003 -0.00070 -0.00067 2.29060 R68 2.73774 -0.00019 0.00006 -0.00011 -0.00005 2.73769 R69 2.06396 -0.00006 -0.00001 -0.00018 -0.00020 2.06376 R70 2.06355 -0.00002 -0.00003 0.00008 0.00005 2.06361 R71 2.05929 0.00000 -0.00013 0.00018 0.00004 2.05933 R72 2.92448 0.00004 0.00009 0.00007 0.00017 2.92466 R73 2.07152 -0.00002 -0.00012 0.00016 0.00004 2.07155 R74 2.70432 -0.00001 -0.00017 0.00000 -0.00015 2.70417 R75 2.92221 0.00013 0.00029 -0.00053 -0.00025 2.92196 R76 2.91496 0.00057 0.00103 0.00215 0.00316 2.91812 R77 2.07107 0.00006 -0.00002 0.00017 0.00015 2.07122 R78 2.75638 -0.00002 0.00005 -0.00015 -0.00009 2.75629 R79 2.59392 -0.00040 -0.00029 -0.00011 -0.00040 2.59352 R80 2.90866 -0.00004 -0.00028 -0.00201 -0.00231 2.90634 R81 2.07731 -0.00006 -0.00041 0.00024 -0.00018 2.07713 R82 2.68777 0.00063 0.00123 -0.00173 -0.00050 2.68727 R83 2.90327 0.00012 -0.00009 0.00024 0.00015 2.90342 R84 2.07145 0.00002 -0.00003 0.00004 0.00001 2.07145 R85 2.67253 0.00008 -0.00030 0.00033 0.00003 2.67256 R86 2.07163 -0.00003 -0.00010 0.00001 -0.00009 2.07154 R87 1.84394 -0.00002 0.00036 -0.00051 -0.00016 1.84378 R88 1.83398 0.00038 -0.00036 0.00136 0.00101 1.83499 R89 1.85054 0.00009 -0.00007 0.00016 0.00010 1.85064 R90 2.53163 -0.00007 -0.00016 0.00092 0.00076 2.53240 R91 2.28613 -0.00010 -0.00003 -0.00047 -0.00050 2.28563 R92 1.85892 -0.00010 0.00001 -0.00034 -0.00033 1.85859 A1 2.17402 -0.00004 -0.00009 -0.00014 -0.00023 2.17379 A2 2.11313 -0.00028 -0.00060 -0.00018 -0.00078 2.11234 A3 1.99505 0.00032 0.00064 0.00037 0.00101 1.99606 A4 1.93430 -0.00010 -0.00072 0.00478 0.00406 1.93836 A5 1.91211 0.00022 0.00073 -0.00014 0.00058 1.91269 A6 1.87776 -0.00013 -0.00012 -0.00473 -0.00486 1.87289 A7 1.87023 0.00005 -0.00054 0.00121 0.00066 1.87089 A8 1.93832 0.00020 0.00056 0.00374 0.00431 1.94263 A9 1.93160 -0.00024 0.00010 -0.00484 -0.00475 1.92685 A10 1.90277 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0.00065 0.00164 3.00284 D103 3.00781 0.00057 0.00157 -0.00414 -0.00257 3.00524 D104 -1.18950 0.00014 0.00175 -0.00135 0.00040 -1.18910 D105 0.92819 0.00011 0.00148 -0.00080 0.00068 0.92887 D106 0.98254 0.00093 0.00161 -0.00381 -0.00219 0.98035 D107 3.06842 0.00050 0.00179 -0.00103 0.00077 3.06919 D108 -1.09707 0.00047 0.00152 -0.00047 0.00105 -1.09602 D109 1.18726 0.00035 0.00533 0.01172 0.01705 1.20432 D110 -0.97954 0.00028 0.00479 0.01418 0.01897 -0.96057 D111 -3.02614 0.00036 0.00490 0.01263 0.01753 -3.00861 D112 2.07868 -0.00006 0.00366 0.00729 0.01095 2.08963 D113 -2.11348 0.00001 0.00362 0.00609 0.00971 -2.10378 D114 -0.01002 -0.00006 0.00419 0.00748 0.01166 0.00165 D115 3.10424 0.00010 0.00003 0.00087 0.00090 3.10513 D116 0.02314 -0.00010 -0.00129 -0.00020 -0.00148 0.02166 D117 -1.06294 0.00001 0.00023 0.00028 0.00051 -1.06243 D118 1.04647 0.00001 0.00022 0.00025 0.00047 1.04694 D119 3.13247 0.00000 0.00021 0.00026 0.00047 3.13293 D120 -2.83710 -0.00012 0.00035 -0.00610 -0.00576 -2.84285 D121 1.37558 0.00013 0.00095 -0.00540 -0.00445 1.37113 D122 -0.74789 0.00006 -0.00032 -0.00490 -0.00522 -0.75311 D123 1.35691 -0.00005 -0.00011 -0.00643 -0.00654 1.35037 D124 -0.71360 0.00021 0.00049 -0.00573 -0.00523 -0.71883 D125 -2.83707 0.00014 -0.00078 -0.00522 -0.00600 -2.84307 D126 -0.79378 -0.00012 0.00039 -0.00584 -0.00546 -0.79924 D127 -2.86429 0.00014 0.00098 -0.00513 -0.00415 -2.86844 D128 1.29543 0.00007 -0.00029 -0.00463 -0.00492 1.29051 D129 1.27872 -0.00023 -0.00015 -0.00082 -0.00098 1.27775 D130 -0.79388 0.00000 -0.00068 -0.00161 -0.00229 -0.79616 D131 -2.87724 -0.00005 -0.00130 -0.00241 -0.00371 -2.88095 D132 2.08409 -0.00002 -0.00243 -0.00676 -0.00919 2.07490 D133 -1.05278 0.00010 -0.00383 -0.00428 -0.00811 -1.06089 D134 -2.14279 -0.00014 -0.00227 -0.00641 -0.00868 -2.15147 D135 1.00352 -0.00001 -0.00367 -0.00393 -0.00760 0.99592 D136 -0.03186 -0.00006 -0.00162 -0.00599 -0.00761 -0.03946 D137 3.11445 0.00007 -0.00302 -0.00351 -0.00653 3.10793 D138 1.54130 0.00000 0.00289 -0.00877 -0.00588 1.53542 D139 -0.50756 -0.00002 0.00296 -0.00933 -0.00636 -0.51392 D140 -2.64176 0.00013 0.00351 -0.00925 -0.00575 -2.64750 D141 -0.50274 0.00004 0.00234 -0.00717 -0.00483 -0.50758 D142 -2.55160 0.00002 0.00241 -0.00773 -0.00532 -2.55692 D143 1.59739 0.00017 0.00295 -0.00765 -0.00470 1.59269 D144 -2.62667 -0.00010 0.00336 -0.01039 -0.00702 -2.63369 D145 1.60766 -0.00011 0.00343 -0.01094 -0.00751 1.60015 D146 -0.52654 0.00003 0.00397 -0.01087 -0.00689 -0.53343 D147 -0.61378 0.00010 -0.00159 0.00747 0.00588 -0.60790 D148 -2.71815 0.00007 -0.00196 0.00841 0.00646 -2.71169 D149 1.48621 -0.00014 -0.00225 0.00845 0.00619 1.49240 D150 -2.46207 -0.00001 0.00279 -0.01505 -0.01226 -2.47433 D151 -0.34837 -0.00014 0.00298 -0.01611 -0.01313 -0.36150 D152 1.66405 -0.00002 0.00310 -0.01599 -0.01288 1.65117 D153 0.98002 -0.00007 -0.00211 0.00092 -0.00120 0.97882 D154 3.06808 -0.00001 -0.00135 0.00101 -0.00034 3.06775 D155 -1.15360 0.00002 -0.00125 -0.00249 -0.00375 -1.15734 D156 3.01950 -0.00006 -0.00214 0.00142 -0.00072 3.01878 D157 -1.17562 0.00000 -0.00138 0.00151 0.00013 -1.17548 D158 0.88589 0.00003 -0.00128 -0.00199 -0.00328 0.88261 D159 -1.16956 -0.00003 -0.00247 0.00147 -0.00100 -1.17056 D160 0.91850 0.00003 -0.00170 0.00156 -0.00014 0.91836 D161 2.98001 0.00006 -0.00160 -0.00194 -0.00355 2.97646 D162 1.08697 -0.00002 0.00074 -0.01165 -0.01090 1.07606 D163 -3.07300 -0.00009 0.00144 -0.01181 -0.01038 -3.08337 D164 -1.01040 0.00005 0.00120 -0.01163 -0.01043 -1.02083 D165 -2.43789 0.00003 0.00184 0.00717 0.00902 -2.42887 D166 -0.36502 -0.00004 0.00065 0.00540 0.00606 -0.35897 D167 1.75009 -0.00001 0.00169 0.00464 0.00633 1.75642 D168 1.76107 0.00000 0.00120 0.00753 0.00873 1.76980 D169 -2.44925 -0.00007 0.00001 0.00576 0.00577 -2.44348 D170 -0.33414 -0.00004 0.00105 0.00499 0.00604 -0.32810 D171 -0.34866 0.00021 0.00150 0.01150 0.01301 -0.33565 D172 1.72420 0.00014 0.00032 0.00973 0.01005 1.73425 D173 -2.44387 0.00017 0.00135 0.00897 0.01032 -2.43355 D174 2.21847 0.00002 -0.00065 -0.02733 -0.02798 2.19049 D175 0.08908 -0.00005 -0.00064 -0.02967 -0.03031 0.05876 D176 -2.01440 0.00010 -0.00051 -0.02834 -0.02885 -2.04325 D177 2.75395 -0.00032 0.00245 -0.00562 -0.00316 2.75079 D178 -1.44917 -0.00012 0.00160 -0.00437 -0.00279 -1.45195 D179 0.67338 -0.00015 0.00125 -0.00342 -0.00217 0.67121 D180 -3.08208 0.00006 -0.00007 0.00023 0.00015 -3.08192 D181 0.05459 -0.00007 0.00139 -0.00236 -0.00097 0.05361 D182 -1.02665 0.00007 0.00072 0.00398 0.00470 -1.02196 D183 1.08658 0.00006 0.00052 0.00434 0.00486 1.09145 D184 -3.11475 0.00008 0.00045 0.00465 0.00511 -3.10965 D185 -2.57969 0.00007 -0.00689 0.01329 0.00640 -2.57329 D186 1.58367 -0.00004 -0.00539 0.00970 0.00433 1.58800 D187 -0.50211 -0.00004 -0.00549 0.01053 0.00504 -0.49707 D188 1.68361 0.00005 -0.00691 0.01460 0.00769 1.69131 D189 -0.43621 -0.00006 -0.00541 0.01102 0.00562 -0.43059 D190 -2.52200 -0.00006 -0.00552 0.01184 0.00633 -2.51566 D191 -0.52148 0.00000 -0.00627 0.01103 0.00476 -0.51672 D192 -2.64131 -0.00011 -0.00476 0.00744 0.00269 -2.63862 D193 1.55609 -0.00012 -0.00487 0.00826 0.00340 1.55949 D194 -0.67975 0.00012 0.00330 -0.00710 -0.00377 -0.68351 D195 -2.73097 0.00014 0.00293 -0.00502 -0.00207 -2.73304 D196 1.55382 0.00007 0.00314 -0.00422 -0.00106 1.55276 D197 2.44999 0.00019 0.00050 0.01828 0.01877 2.46876 D198 -0.71608 -0.00012 -0.00426 0.00431 0.00005 -0.71603 D199 -1.76254 0.00016 0.00162 0.01545 0.01707 -1.74548 D200 1.35458 -0.00015 -0.00313 0.00147 -0.00165 1.35292 D201 0.21551 0.00034 0.00164 0.01484 0.01647 0.23199 D202 -2.95055 0.00003 -0.00312 0.00087 -0.00224 -2.95280 D203 1.59640 0.00011 -0.00370 0.02750 0.02378 1.62018 D204 -0.49950 0.00010 -0.00299 0.02777 0.02478 -0.47472 D205 -2.57210 -0.00004 -0.00520 0.02914 0.02392 -2.54818 D206 -0.46502 -0.00006 -0.00418 0.02468 0.02049 -0.44452 D207 -2.56092 -0.00008 -0.00348 0.02495 0.02149 -2.53943 D208 1.64966 -0.00021 -0.00569 0.02632 0.02063 1.67030 D209 -2.57004 0.00011 -0.00372 0.02673 0.02301 -2.54704 D210 1.61724 0.00010 -0.00301 0.02700 0.02401 1.64125 D211 -0.45536 -0.00004 -0.00522 0.02837 0.02315 -0.43222 D212 1.17710 0.00003 0.00217 -0.01269 -0.01055 1.16655 D213 -0.90791 -0.00020 0.00119 -0.01500 -0.01382 -0.92173 D214 -2.94856 -0.00007 0.00124 -0.01322 -0.01200 -2.96055 D215 0.55513 0.00011 0.00060 0.01456 0.01513 0.57026 D216 2.68873 0.00022 0.00118 0.01433 0.01550 2.70423 D217 -1.55883 0.00015 0.00128 0.01358 0.01489 -1.54393 D218 -0.60662 0.00022 0.00223 -0.02031 -0.01806 -0.62467 D219 1.42458 0.00015 0.00202 -0.02038 -0.01837 1.40621 D220 -2.85085 0.00007 0.00292 -0.02192 -0.01899 -2.86984 D221 1.48081 0.00012 0.00166 -0.02052 -0.01886 1.46196 D222 -2.77117 0.00005 0.00144 -0.02059 -0.01917 -2.79034 D223 -0.76342 -0.00004 0.00235 -0.02213 -0.01979 -0.78321 D224 -2.68443 -0.00031 0.00193 -0.02720 -0.02525 -2.70967 D225 -0.65322 -0.00038 0.00171 -0.02727 -0.02556 -0.67879 D226 1.35453 -0.00046 0.00262 -0.02881 -0.02618 1.32834 D227 -2.96904 0.00001 -0.04133 0.02655 -0.01473 -2.98377 D228 -0.84570 -0.00005 -0.04238 0.03028 -0.01216 -0.85786 D229 1.26206 -0.00026 -0.04290 0.02553 -0.01736 1.24470 D230 -1.00536 -0.00002 0.00429 -0.00086 0.00342 -1.00194 D231 1.07978 0.00000 0.00321 0.00182 0.00501 1.08479 D232 -3.12155 -0.00002 0.00391 -0.00022 0.00368 -3.11787 D233 -3.03243 -0.00009 0.00460 -0.00235 0.00226 -3.03017 D234 -0.94730 -0.00007 0.00352 0.00034 0.00385 -0.94344 D235 1.13456 -0.00009 0.00422 -0.00170 0.00253 1.13709 D236 1.20809 -0.00004 0.00452 -0.00202 0.00249 1.21058 D237 -2.98996 -0.00002 0.00344 0.00066 0.00408 -2.98588 D238 -0.90811 -0.00005 0.00414 -0.00138 0.00276 -0.90535 D239 1.09622 -0.00001 -0.00147 -0.00939 -0.01090 1.08533 D240 -1.11210 -0.00020 -0.00059 -0.00940 -0.00995 -1.12205 D241 3.11470 -0.00006 -0.00067 -0.00918 -0.00985 3.10485 D242 -0.01504 0.00011 -0.00140 -0.00218 -0.00358 -0.01862 D243 -3.13239 0.00041 0.00329 0.01168 0.01497 -3.11742 Item Value Threshold Converged? Maximum Force 0.001039 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.196473 0.001800 NO RMS Displacement 0.036237 0.001200 NO Predicted change in Energy=-1.188975D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:16:53 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 -7.196725 0.000827 0.992277 2 6 0 -5.560337 0.276648 -0.711310 3 6 0 -6.329633 1.534582 -1.133930 4 6 0 -7.834670 1.247174 -1.067234 5 6 0 -8.151984 0.584467 0.247514 6 1 0 -6.046460 1.791124 -2.156927 7 1 0 -8.368872 2.205608 -1.139784 8 1 0 -9.164011 0.595215 0.638321 9 1 0 -5.851168 -0.586612 -1.321459 10 8 0 -5.874200 -0.044381 0.657934 11 8 0 -4.199375 0.557320 -0.845676 12 8 0 -5.973001 2.647912 -0.322667 13 1 0 -6.319702 2.491237 0.573139 14 8 0 -8.136078 0.423163 -2.200599 15 1 0 -9.009381 0.025432 -2.057676 16 6 0 -7.522133 -0.615093 2.332997 17 8 0 -6.938500 -1.777873 2.672674 18 8 0 -8.291677 -0.071990 3.091897 19 6 0 -6.344933 -2.652779 1.691972 20 1 0 -5.316460 -2.369809 1.474170 21 1 0 -6.378525 -3.645717 2.143372 22 1 0 -6.922970 -2.656339 0.763481 23 6 0 -2.261664 -0.901275 -0.622192 24 6 0 -0.776789 0.852858 -1.259575 25 6 0 -1.610759 1.922893 -0.531786 26 6 0 -2.468485 1.308230 0.595265 27 6 0 -3.222851 0.062824 0.078438 28 1 0 -1.563102 -1.296417 0.133838 29 1 0 -2.284880 2.367043 -1.270374 30 1 0 -1.804131 0.993890 1.411396 31 1 0 -3.708337 -0.437778 0.915859 32 1 0 -0.337995 1.256195 -2.175579 33 8 0 -1.528293 -0.261442 -1.666363 34 8 0 0.275932 0.492797 -0.359972 35 8 0 -0.776971 2.974351 -0.076848 36 1 0 -0.096549 2.565096 0.483769 37 8 0 -3.361092 2.239453 1.155789 38 1 0 -4.037179 2.439204 0.477614 39 6 0 -2.983178 -2.113519 -1.206247 40 8 0 -2.298836 -2.682289 -2.201602 41 8 0 -4.031837 -2.542324 -0.764557 42 6 0 -2.895313 -3.862647 -2.773121 43 1 0 -2.997063 -4.643289 -2.015012 44 1 0 -3.880400 -3.629026 -3.184214 45 1 0 -2.212875 -4.176864 -3.562268 46 6 0 2.661918 0.510084 -0.749526 47 6 0 3.626709 -0.891571 0.896692 48 6 0 2.894598 -2.030897 0.137633 49 6 0 1.438072 -1.636369 -0.129882 50 6 0 1.352683 -0.284656 -0.912649 51 1 0 3.414686 0.084178 -1.422395 52 1 0 2.894615 -2.911568 0.793812 53 1 0 0.969955 -2.424475 -0.731016 54 1 0 1.167215 -0.469513 -1.972102 55 1 0 3.501850 -1.004997 1.976173 56 8 0 3.100235 0.402483 0.606178 57 8 0 4.987144 -0.952028 0.542306 58 8 0 3.497497 -2.328202 -1.106346 59 1 0 4.403275 -2.627508 -0.911472 60 8 0 0.780256 -1.555109 1.130282 61 1 0 0.383828 -0.666878 1.168503 62 6 0 2.443494 1.956144 -1.170163 63 8 0 2.653093 2.845423 -0.190319 64 8 0 2.103938 2.235136 -2.299821 65 6 0 2.376177 4.222324 -0.545641 66 1 0 2.991071 4.524574 -1.396065 67 1 0 1.317951 4.326748 -0.794135 68 1 0 2.628513 4.801259 0.342458 69 6 0 7.292028 -1.332764 1.169692 70 6 0 7.550818 0.520075 -0.363491 71 6 0 6.637461 1.468439 0.443320 72 6 0 6.176368 0.820399 1.759675 73 6 0 5.943870 -0.686387 1.569593 74 1 0 7.798650 -1.650560 2.088405 75 1 0 5.756134 1.703552 -0.170003 76 1 0 6.998789 0.932849 2.475608 77 1 0 5.592829 -1.129077 2.508996 78 1 0 6.953849 -0.061848 -1.075044 79 8 0 8.198323 -0.415750 0.548855 80 8 0 8.530295 1.179361 -1.063159 81 1 0 8.773397 1.961853 -0.533467 82 8 0 7.376737 2.654464 0.706033 83 1 0 6.855584 3.183345 1.331809 84 8 0 5.081872 1.520007 2.318917 85 1 0 4.334821 1.469628 1.687699 86 6 0 7.128080 -2.596505 0.293950 87 8 0 8.050228 -2.693076 -0.673597 88 8 0 6.284505 -3.441894 0.485266 89 1 0 8.621060 -1.895585 -0.599577 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1284089 0.0230395 0.0217199 Leave Link 202 at Sat Mar 29 19:16:53 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 7776.2886595254 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 Sat Mar 29 19:16:53 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= 698 698 699 699 699 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:16:56 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 Sat Mar 29 19:16:56 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= 0.000236 0.002383 0.000718 Rot= 1.000000 0.000398 0.000059 0.000247 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= -2856.86932753377 Leave Link 401 at Sat Mar 29 19:17:01 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= 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= -2856.96669787574 DIIS: error= 1.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.96669787574 IErMin= 1 ErrMin= 1.01D-03 ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-03 BMatP= 3.49D-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= 1.396 Goal= None Shift= 0.000 GapD= 1.396 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.23D-04 MaxDP=7.16D-03 OVMax= 8.34D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.23D-04 CP: 1.00D+00 E= -2856.97316470271 Delta-E= -0.006466826972 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97316470271 IErMin= 2 ErrMin= 1.86D-04 ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-05 BMatP= 3.49D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 Coeff-Com: -0.480D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.480D-01 0.105D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=2.60D-03 DE=-6.47D-03 OVMax= 4.60D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.58D-05 CP: 1.00D+00 1.07D+00 E= -2856.97313333701 Delta-E= 0.000031365702 Rises=F Damp=F DIIS: error= 3.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97316470271 IErMin= 2 ErrMin= 1.86D-04 ErrMax= 3.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 8.52D-05 IDIUse=3 WtCom= 3.53D-01 WtEn= 6.47D-01 Coeff-Com: -0.485D-01 0.652D+00 0.397D+00 Coeff-En: 0.000D+00 0.578D+00 0.422D+00 Coeff: -0.171D-01 0.604D+00 0.413D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=1.72D-03 DE= 3.14D-05 OVMax= 3.81D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 7.27D-06 CP: 1.00D+00 1.08D+00 4.07D-01 E= -2856.97326434677 Delta-E= -0.000131009756 Rises=F Damp=F DIIS: error= 9.83D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97326434677 IErMin= 4 ErrMin= 9.83D-05 ErrMax= 9.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 8.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-01 0.225D+00 0.240D+00 0.555D+00 Coeff: -0.200D-01 0.225D+00 0.240D+00 0.555D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.45D-06 MaxDP=5.33D-04 DE=-1.31D-04 OVMax= 1.22D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97326769482 Delta-E= -0.000003348052 Rises=F Damp=F DIIS: error= 7.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97326769482 IErMin= 1 ErrMin= 7.17D-05 ErrMax= 7.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-06 BMatP= 8.82D-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=4.45D-06 MaxDP=5.33D-04 DE=-3.35D-06 OVMax= 8.53D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -2856.97326815798 Delta-E= -0.000000463162 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97326815798 IErMin= 1 ErrMin= 7.17D-05 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-06 BMatP= 8.82D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.509D+00 0.491D+00 Coeff-En: 0.478D+00 0.522D+00 Coeff: 0.509D+00 0.491D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.80D-06 MaxDP=6.30D-04 DE=-4.63D-07 OVMax= 9.48D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.73D-06 CP: 1.00D+00 9.65D-01 E= -2856.97327293167 Delta-E= -0.000004773692 Rises=F Damp=F DIIS: error= 6.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97327293167 IErMin= 3 ErrMin= 6.70D-05 ErrMax= 6.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-06 BMatP= 8.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-01 0.369D+00 0.615D+00 Coeff: 0.158D-01 0.369D+00 0.615D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=2.75D-04 DE=-4.77D-06 OVMax= 3.38D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.83D-07 CP: 1.00D+00 9.87D-01 6.35D-01 E= -2856.97327537504 Delta-E= -0.000002443368 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97327537504 IErMin= 4 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 3.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-02 0.221D+00 0.395D+00 0.390D+00 Coeff: -0.601D-02 0.221D+00 0.395D+00 0.390D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.78D-07 MaxDP=5.95D-05 DE=-2.44D-06 OVMax= 5.76D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 9.88D-01 6.42D-01 4.23D-01 E= -2856.97327552644 Delta-E= -0.000000151402 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97327552644 IErMin= 5 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 2.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-02 0.114D+00 0.204D+00 0.214D+00 0.471D+00 Coeff: -0.357D-02 0.114D+00 0.204D+00 0.214D+00 0.471D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.86D-08 MaxDP=6.95D-06 DE=-1.51D-07 OVMax= 1.60D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.86D-08 CP: 1.00D+00 9.88D-01 6.43D-01 4.30D-01 7.74D-01 E= -2856.97327552828 Delta-E= -0.000000001839 Rises=F Damp=F DIIS: error= 5.53D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97327552828 IErMin= 6 ErrMin= 5.53D-07 ErrMax= 5.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-10 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.910D-03 0.242D-01 0.436D-01 0.510D-01 0.287D+00 0.596D+00 Coeff: -0.910D-03 0.242D-01 0.436D-01 0.510D-01 0.287D+00 0.596D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=2.86D-06 DE=-1.84D-09 OVMax= 4.45D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 9.88D-01 6.43D-01 4.33D-01 8.32D-01 CP: 7.70D-01 E= -2856.97327552824 Delta-E= 0.000000000040 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2856.97327552828 IErMin= 7 ErrMin= 1.79D-07 ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-11 BMatP= 3.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-04-0.172D-02-0.296D-02 0.106D-03 0.107D+00 0.360D+00 Coeff-Com: 0.537D+00 Coeff: -0.471D-04-0.172D-02-0.296D-02 0.106D-03 0.107D+00 0.360D+00 Coeff: 0.537D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.95D-09 MaxDP=8.16D-07 DE= 4.00D-11 OVMax= 1.15D-06 SCF Done: E(RB3LYP) = -2856.97327553 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0086 KE= 2.832499904315D+03 PE=-2.224455574713D+04 EE= 8.778793907760D+03 Leave Link 502 at Sat Mar 29 19:19:58 2014, MaxMem= 1048576000 cpu: 1409.2 (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 Sat Mar 29 19:19:59 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 Sat Mar 29 19:19:59 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 Sat Mar 29 19:20:54 2014, MaxMem= 1048576000 cpu: 439.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.06297528D-01-2.96579675D-01-6.47719830D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000367980 -0.000245200 -0.000108310 2 6 0.000266430 0.000061265 -0.000242689 3 6 -0.000071273 -0.000120009 -0.000298367 4 6 0.000047661 -0.000213764 -0.000081437 5 6 0.000092187 0.000135291 0.000089883 6 1 -0.000159562 0.000119804 0.000023588 7 1 -0.000033998 0.000042877 0.000030312 8 1 -0.000045063 -0.000014638 -0.000080452 9 1 -0.000017087 -0.000158899 0.000137467 10 8 -0.000018916 0.000262128 0.000229073 11 8 -0.000225076 -0.000043465 -0.000682483 12 8 0.000449586 -0.000012727 0.000400735 13 1 -0.000388338 0.000101355 -0.000059804 14 8 0.000010793 0.000136754 0.000186585 15 1 -0.000000376 -0.000022596 -0.000061477 16 6 0.000026506 0.000326603 0.000170743 17 8 0.000340944 -0.000267778 -0.000124711 18 8 -0.000064406 -0.000058875 -0.000165312 19 6 -0.000301694 0.000062245 0.000470568 20 1 0.000168205 -0.000117632 -0.000115074 21 1 -0.000015357 0.000017176 -0.000081568 22 1 0.000025206 -0.000108324 -0.000176490 23 6 -0.000244154 -0.000008567 0.000030023 24 6 0.000091248 0.000224419 -0.000245284 25 6 0.000084344 0.000085408 0.000065232 26 6 -0.000316215 0.000294409 0.000227048 27 6 0.000269892 -0.000451473 0.000412918 28 1 -0.000002062 0.000048431 -0.000043013 29 1 -0.000005616 -0.000038138 -0.000062768 30 1 0.000118238 0.000044575 -0.000036952 31 1 0.000091579 -0.000044167 -0.000021872 32 1 0.000017210 0.000074488 0.000017836 33 8 -0.000014938 0.000168720 -0.000179231 34 8 0.000221117 -0.000670408 0.000178371 35 8 -0.000048557 -0.000013571 -0.000036821 36 1 0.000032911 0.000025148 -0.000080848 37 8 0.000344970 -0.000195684 0.000123312 38 1 0.000089552 0.000058295 -0.000263245 39 6 -0.000248913 -0.000045534 0.000487998 40 8 0.000162873 0.000011328 -0.000209189 41 8 -0.000032683 0.000182545 -0.000060846 42 6 -0.000012674 -0.000009165 0.000073166 43 1 -0.000015109 0.000008266 -0.000000922 44 1 0.000002287 0.000000288 -0.000002012 45 1 0.000003294 0.000019282 0.000010399 46 6 -0.000691398 0.000280449 -0.000211696 47 6 -0.000285742 0.000112904 0.000192882 48 6 -0.000113330 0.000026775 0.000392889 49 6 -0.000262879 -0.000105318 0.000663372 50 6 0.000157840 0.000553847 0.000029835 51 1 -0.000236163 0.000004333 -0.000148805 52 1 0.000134565 0.000008424 -0.000057211 53 1 -0.000001443 -0.000018835 -0.000060991 54 1 -0.000039987 -0.000072649 0.000012784 55 1 -0.000022038 -0.000083156 0.000001069 56 8 0.000107945 -0.000180393 -0.000149500 57 8 0.000215660 0.000303417 -0.000260191 58 8 0.000234026 -0.000046926 -0.000166038 59 1 -0.000028879 -0.000049994 0.000081265 60 8 0.000232442 0.000429393 -0.000466455 61 1 0.000137687 -0.000373584 -0.000037179 62 6 0.000761188 0.000088886 0.000603801 63 8 -0.000331429 -0.000124178 -0.000212173 64 8 -0.000265751 0.000045993 -0.000208551 65 6 0.000082785 -0.000007431 -0.000059356 66 1 -0.000015615 -0.000033041 -0.000028682 67 1 0.000043100 -0.000016818 0.000082210 68 1 -0.000009677 -0.000007409 -0.000011536 69 6 -0.000316988 0.000235642 -0.000043625 70 6 0.000282331 0.000100837 0.000316731 71 6 -0.000300970 -0.000058256 -0.000040875 72 6 -0.000093456 -0.000501413 -0.000111722 73 6 -0.000067849 0.000039686 0.000186894 74 1 0.000018648 -0.000091948 -0.000086966 75 1 -0.000019341 -0.000109011 -0.000047387 76 1 0.000004909 -0.000078522 -0.000059641 77 1 0.000010576 0.000001876 0.000031403 78 1 0.000121406 -0.000094432 -0.000051830 79 8 -0.000270798 0.000048746 -0.000178343 80 8 -0.000044585 -0.000016392 -0.000238875 81 1 -0.000100090 0.000158680 -0.000060074 82 8 0.000491314 0.000322690 -0.000053663 83 1 0.000113727 -0.000109537 0.000151718 84 8 0.000088626 0.000383640 -0.000121313 85 1 -0.000316783 -0.000324939 0.000236689 86 6 0.001035830 -0.000735380 0.001084858 87 8 -0.000230261 0.000185718 -0.000248156 88 8 -0.000258415 0.000188125 -0.000448297 89 1 -0.000257720 0.000069016 -0.000043347 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084858 RMS 0.000230210 Leave Link 716 at Sat Mar 29 19:20:54 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000613544 RMS 0.000152337 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 = .15234D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 DE= -2.36D-05 DEPred=-1.19D-04 R= 1.99D-01 Trust test= 1.99D-01 RLast= 1.95D-01 DXMaxT set to 1.89D+00 ITU= 0 0 1 1 0 0 1 1 1 1 1 1 1 1 0 1 0 -1 0 0 ITU= -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00122 0.00267 0.00372 0.00429 0.00481 Eigenvalues --- 0.00537 0.00559 0.00576 0.00644 0.00681 Eigenvalues --- 0.00758 0.00867 0.00927 0.01023 0.01121 Eigenvalues --- 0.01254 0.01276 0.01311 0.01361 0.01382 Eigenvalues --- 0.01415 0.01437 0.01473 0.01512 0.01535 Eigenvalues --- 0.01561 0.01569 0.01617 0.01757 0.01796 Eigenvalues --- 0.01826 0.01877 0.02022 0.02141 0.02237 Eigenvalues --- 0.02246 0.02439 0.02685 0.02806 0.02999 Eigenvalues --- 0.03064 0.03227 0.03386 0.03567 0.03641 Eigenvalues --- 0.03703 0.03913 0.04314 0.04372 0.04407 Eigenvalues --- 0.04454 0.04499 0.04562 0.04610 0.04673 Eigenvalues --- 0.04781 0.04881 0.04928 0.04970 0.05066 Eigenvalues --- 0.05105 0.05145 0.05274 0.05348 0.05440 Eigenvalues --- 0.05481 0.05516 0.05639 0.05742 0.05918 Eigenvalues --- 0.05981 0.06000 0.06164 0.06202 0.06421 Eigenvalues --- 0.06517 0.06599 0.06678 0.06734 0.06868 Eigenvalues --- 0.06904 0.07009 0.07134 0.07176 0.07212 Eigenvalues --- 0.07234 0.07391 0.07507 0.07671 0.08020 Eigenvalues --- 0.08276 0.08446 0.08692 0.08783 0.09423 Eigenvalues --- 0.09534 0.09761 0.09973 0.10186 0.10234 Eigenvalues --- 0.10340 0.10551 0.10694 0.10766 0.10938 Eigenvalues --- 0.11430 0.11794 0.11985 0.12380 0.12782 Eigenvalues --- 0.13270 0.14622 0.15377 0.15611 0.15799 Eigenvalues --- 0.15884 0.15917 0.15978 0.15987 0.15997 Eigenvalues --- 0.16000 0.16001 0.16008 0.16011 0.16015 Eigenvalues --- 0.16023 0.16028 0.16061 0.16141 0.16226 Eigenvalues --- 0.16313 0.16562 0.16682 0.16812 0.16997 Eigenvalues --- 0.17191 0.17402 0.17694 0.18291 0.18754 Eigenvalues --- 0.18909 0.19531 0.19711 0.20112 0.20314 Eigenvalues --- 0.20397 0.20571 0.20621 0.20892 0.21735 Eigenvalues --- 0.22692 0.23349 0.23590 0.23980 0.24165 Eigenvalues --- 0.24723 0.24862 0.25007 0.25026 0.25104 Eigenvalues --- 0.25168 0.25287 0.25542 0.25676 0.25901 Eigenvalues --- 0.26161 0.26351 0.26847 0.27202 0.27420 Eigenvalues --- 0.27465 0.27588 0.27663 0.27935 0.28176 Eigenvalues --- 0.28326 0.28628 0.28868 0.29735 0.30019 Eigenvalues --- 0.30414 0.30520 0.30563 0.30644 0.30696 Eigenvalues --- 0.30728 0.30747 0.30811 0.30875 0.30895 Eigenvalues --- 0.30915 0.31031 0.31125 0.31133 0.31149 Eigenvalues --- 0.31158 0.31307 0.31449 0.31563 0.31633 Eigenvalues --- 0.31699 0.31774 0.31831 0.31867 0.31925 Eigenvalues --- 0.31940 0.31949 0.31998 0.32251 0.32647 Eigenvalues --- 0.33331 0.33697 0.35533 0.36015 0.37133 Eigenvalues --- 0.37598 0.38415 0.38717 0.40031 0.40534 Eigenvalues --- 0.40774 0.40800 0.41212 0.41397 0.41479 Eigenvalues --- 0.41976 0.42067 0.42235 0.42587 0.43258 Eigenvalues --- 0.43308 0.43628 0.43808 0.43905 0.44374 Eigenvalues --- 0.44704 0.44861 0.45074 0.46053 0.46694 Eigenvalues --- 0.48862 0.51136 0.52035 0.52717 0.53160 Eigenvalues --- 0.53197 0.53254 0.53419 0.53785 0.53794 Eigenvalues --- 0.53901 0.53995 0.54102 0.54189 0.54370 Eigenvalues --- 0.54498 0.59366 0.88516 0.89934 0.90687 Eigenvalues --- 0.91513 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.26485983D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.08D-04 SmlDif= 1.00D-05 RMS Error= 0.5497408008D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.52162 0.37262 0.02319 0.02476 0.05780 Iteration 1 RMS(Cart)= 0.02355751 RMS(Int)= 0.00010863 Iteration 2 RMS(Cart)= 0.00021846 RMS(Int)= 0.00000934 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000934 ITry= 1 IFail=0 DXMaxC= 1.13D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54084 -0.00002 0.00011 0.00007 0.00018 2.54102 R2 2.57925 0.00010 -0.00017 0.00045 0.00027 2.57953 R3 2.85516 -0.00001 0.00019 -0.00037 -0.00019 2.85497 R4 2.89863 0.00012 -0.00006 0.00035 0.00029 2.89893 R5 2.07189 0.00005 0.00017 0.00030 0.00047 2.07235 R6 2.72304 0.00016 -0.00032 -0.00030 -0.00061 2.72243 R7 2.63822 0.00008 0.00008 0.00035 0.00042 2.63864 R8 2.89824 -0.00002 0.00005 -0.00032 -0.00027 2.89797 R9 2.06363 -0.00003 -0.00002 0.00011 0.00008 2.06372 R10 2.68902 0.00028 0.00041 0.00068 0.00109 2.69011 R11 2.84618 -0.00005 -0.00004 -0.00011 -0.00015 2.84602 R12 2.07804 0.00005 0.00001 0.00041 0.00043 2.07846 R13 2.70855 -0.00017 -0.00008 -0.00059 -0.00067 2.70788 R14 2.05020 0.00001 -0.00001 0.00010 0.00010 2.05029 R15 2.70707 0.00052 0.00073 -0.00023 0.00049 2.70756 R16 1.83918 0.00007 0.00018 -0.00022 -0.00004 1.83913 R17 1.83340 0.00000 -0.00002 -0.00001 -0.00003 1.83337 R18 2.54101 0.00044 0.00020 0.00011 0.00031 2.54132 R19 2.28578 -0.00009 -0.00011 0.00022 0.00011 2.28589 R20 2.72511 -0.00002 0.00017 -0.00071 -0.00054 2.72457 R21 2.05734 0.00015 0.00033 0.00009 0.00042 2.05777 R22 2.06215 -0.00005 0.00012 0.00005 0.00017 2.06232 R23 2.06684 0.00014 -0.00017 0.00039 0.00022 2.06706 R24 2.89335 -0.00052 0.00027 -0.00144 -0.00117 2.89217 R25 2.08360 -0.00005 -0.00016 0.00030 0.00014 2.08373 R26 2.69742 0.00017 0.00002 0.00051 0.00054 2.69796 R27 2.88531 -0.00018 -0.00006 -0.00011 -0.00017 2.88514 R28 2.90929 -0.00005 -0.00045 0.00080 0.00035 2.90964 R29 2.06516 0.00002 -0.00007 0.00014 0.00006 2.06522 R30 2.65364 0.00003 0.00071 -0.00075 -0.00003 2.65360 R31 2.70379 0.00025 -0.00063 0.00154 0.00091 2.70470 R32 2.91762 0.00007 -0.00007 0.00022 0.00015 2.91777 R33 2.06769 0.00003 0.00004 0.00021 0.00025 2.06794 R34 2.67764 -0.00004 0.00005 -0.00025 -0.00020 2.67744 R35 2.91974 0.00034 -0.00009 0.00054 0.00045 2.92020 R36 2.07547 0.00003 0.00030 -0.00011 0.00018 2.07565 R37 2.65781 -0.00042 -0.00055 -0.00053 -0.00107 2.65674 R38 2.05934 -0.00004 -0.00025 0.00051 0.00026 2.05960 R39 2.71837 -0.00049 -0.00032 -0.00018 -0.00050 2.71787 R40 1.83678 -0.00003 -0.00002 -0.00005 -0.00007 1.83671 R41 1.84857 0.00013 0.00022 0.00015 0.00036 1.84893 R42 2.52302 0.00016 0.00028 0.00024 0.00051 2.52353 R43 2.29790 -0.00006 -0.00015 -0.00002 -0.00018 2.29772 R44 2.72256 -0.00004 -0.00013 -0.00002 -0.00015 2.72241 R45 2.06533 -0.00001 0.00003 0.00008 0.00011 2.06544 R46 2.06489 0.00000 0.00003 0.00009 0.00012 2.06501 R47 2.05903 -0.00001 0.00003 0.00008 0.00011 2.05914 R48 2.91062 -0.00041 -0.00023 -0.00052 -0.00075 2.90987 R49 2.07079 -0.00007 0.00002 0.00015 0.00017 2.07095 R50 2.70015 0.00016 0.00020 -0.00021 -0.00001 2.70014 R51 2.87570 -0.00014 -0.00035 0.00010 -0.00025 2.87545 R52 2.93378 -0.00023 0.00053 -0.00132 -0.00078 2.93299 R53 2.06468 0.00001 -0.00018 0.00035 0.00017 2.06485 R54 2.69652 0.00005 -0.00043 -0.00008 -0.00050 2.69602 R55 2.65910 0.00012 0.00029 0.00058 0.00087 2.65997 R56 2.89608 0.00004 -0.00009 -0.00011 -0.00019 2.89589 R57 2.07539 -0.00004 -0.00005 0.00014 0.00008 2.07547 R58 2.67205 0.00018 -0.00021 0.00069 0.00049 2.67254 R59 2.95616 0.00030 0.00070 -0.00060 0.00010 2.95627 R60 2.07148 0.00005 0.00021 0.00040 0.00061 2.07208 R61 2.69068 -0.00061 -0.00050 -0.00097 -0.00148 2.68920 R62 2.06232 0.00001 0.00005 0.00011 0.00016 2.06248 R63 2.69987 -0.00001 -0.00026 0.00013 -0.00013 2.69974 R64 1.83993 0.00000 0.00009 -0.00002 0.00007 1.84000 R65 1.83952 -0.00040 -0.00012 -0.00036 -0.00047 1.83905 R66 2.53170 -0.00033 -0.00033 -0.00010 -0.00042 2.53127 R67 2.29060 0.00028 0.00043 -0.00019 0.00024 2.29084 R68 2.73769 -0.00008 0.00002 -0.00038 -0.00036 2.73732 R69 2.06376 0.00000 0.00008 0.00000 0.00008 2.06384 R70 2.06361 -0.00006 -0.00005 0.00005 0.00000 2.06361 R71 2.05933 -0.00001 -0.00004 0.00022 0.00017 2.05951 R72 2.92466 0.00007 -0.00023 0.00015 -0.00009 2.92457 R73 2.07155 -0.00004 -0.00005 0.00018 0.00013 2.07168 R74 2.70417 0.00016 0.00008 0.00025 0.00031 2.70449 R75 2.92196 0.00001 0.00021 -0.00020 0.00001 2.92197 R76 2.91812 -0.00012 -0.00134 0.00112 -0.00020 2.91792 R77 2.07122 0.00002 -0.00010 0.00031 0.00021 2.07143 R78 2.75629 -0.00011 -0.00012 0.00005 -0.00008 2.75620 R79 2.59352 0.00012 0.00015 -0.00043 -0.00029 2.59323 R80 2.90634 0.00013 0.00150 -0.00070 0.00082 2.90716 R81 2.07713 0.00002 -0.00007 0.00017 0.00010 2.07723 R82 2.68727 0.00051 0.00107 0.00045 0.00152 2.68879 R83 2.90342 -0.00036 -0.00001 -0.00063 -0.00065 2.90276 R84 2.07145 -0.00004 -0.00001 0.00008 0.00006 2.07152 R85 2.67256 0.00025 -0.00019 0.00059 0.00040 2.67296 R86 2.07154 0.00002 0.00000 0.00014 0.00015 2.07169 R87 1.84378 0.00007 0.00022 -0.00001 0.00021 1.84399 R88 1.83499 -0.00002 -0.00068 0.00062 -0.00005 1.83494 R89 1.85064 0.00011 -0.00012 0.00021 0.00010 1.85073 R90 2.53240 -0.00014 -0.00054 0.00032 -0.00022 2.53217 R91 2.28563 -0.00002 0.00035 -0.00012 0.00023 2.28586 R92 1.85859 -0.00010 0.00021 -0.00023 -0.00002 1.85857 A1 2.17379 -0.00003 0.00000 -0.00052 -0.00052 2.17326 A2 2.11234 0.00012 0.00026 -0.00034 -0.00009 2.11226 A3 1.99606 -0.00010 -0.00026 0.00076 0.00049 1.99655 A4 1.93836 0.00025 -0.00191 0.00314 0.00123 1.93959 A5 1.91269 -0.00015 -0.00049 -0.00048 -0.00097 1.91172 A6 1.87289 0.00009 0.00255 -0.00218 0.00037 1.87327 A7 1.87089 -0.00018 -0.00037 0.00034 -0.00003 1.87087 A8 1.94263 -0.00022 -0.00189 0.00041 -0.00149 1.94114 A9 1.92685 0.00022 0.00211 -0.00124 0.00088 1.92773 A10 1.90339 0.00006 -0.00049 0.00011 -0.00039 1.90301 A11 1.89728 0.00008 0.00012 0.00161 0.00174 1.89901 A12 1.93785 -0.00011 0.00080 -0.00229 -0.00149 1.93636 A13 1.91689 -0.00009 0.00078 -0.00111 -0.00033 1.91657 A14 1.94741 -0.00002 -0.00094 0.00095 0.00001 1.94742 A15 1.86010 0.00008 -0.00023 0.00076 0.00053 1.86063 A16 1.90410 0.00007 -0.00041 0.00061 0.00020 1.90430 A17 1.88653 0.00003 -0.00002 0.00020 0.00017 1.88671 A18 1.85429 -0.00009 0.00052 -0.00058 -0.00006 1.85422 A19 1.91638 -0.00006 -0.00024 -0.00023 -0.00047 1.91591 A20 1.97468 0.00004 0.00047 -0.00015 0.00032 1.97500 A21 1.92490 0.00001 -0.00031 0.00017 -0.00014 1.92476 A22 2.12332 0.00000 0.00012 0.00020 0.00033 2.12365 A23 2.05726 0.00007 -0.00011 0.00036 0.00025 2.05751 A24 2.10205 -0.00007 -0.00007 -0.00047 -0.00054 2.10150 A25 2.02244 0.00005 -0.00063 -0.00047 -0.00110 2.02134 A26 2.13300 0.00001 0.00255 -0.00335 -0.00080 2.13220 A27 1.88549 -0.00014 -0.00018 0.00013 -0.00005 1.88543 A28 1.88439 0.00012 -0.00002 0.00087 0.00085 1.88525 A29 2.07510 0.00027 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-0.00014 0.00391 1.53933 D139 -0.51392 0.00001 0.00434 -0.00114 0.00320 -0.51072 D140 -2.64750 0.00014 0.00424 0.00056 0.00480 -2.64270 D141 -0.50758 -0.00003 0.00340 -0.00043 0.00297 -0.50461 D142 -2.55692 -0.00010 0.00369 -0.00143 0.00226 -2.55466 D143 1.59269 0.00004 0.00360 0.00027 0.00386 1.59655 D144 -2.63369 0.00011 0.00481 -0.00089 0.00392 -2.62977 D145 1.60015 0.00004 0.00511 -0.00189 0.00321 1.60336 D146 -0.53343 0.00017 0.00501 -0.00020 0.00482 -0.52861 D147 -0.60790 0.00014 -0.00378 0.00220 -0.00158 -0.60948 D148 -2.71169 0.00012 -0.00417 0.00249 -0.00168 -2.71337 D149 1.49240 -0.00011 -0.00400 0.00130 -0.00270 1.48970 D150 -2.47433 0.00020 0.00894 0.00059 0.00953 -2.46480 D151 -0.36150 0.00010 0.00953 -0.00085 0.00868 -0.35283 D152 1.65117 0.00029 0.00932 0.00035 0.00967 1.66084 D153 0.97882 -0.00006 0.00012 0.00064 0.00075 0.97958 D154 3.06775 -0.00002 -0.00028 0.00009 -0.00020 3.06755 D155 -1.15734 0.00002 0.00142 -0.00027 0.00115 -1.15619 D156 3.01878 -0.00004 -0.00017 0.00082 0.00066 3.01943 D157 -1.17548 0.00000 -0.00057 0.00027 -0.00030 -1.17578 D158 0.88261 0.00004 0.00113 -0.00008 0.00105 0.88366 D159 -1.17056 -0.00001 -0.00015 0.00081 0.00065 -1.16991 D160 0.91836 0.00003 -0.00055 0.00026 -0.00030 0.91806 D161 2.97646 0.00006 0.00115 -0.00010 0.00105 2.97751 D162 1.07606 0.00004 0.00760 -0.00360 0.00400 1.08006 D163 -3.08337 -0.00004 0.00749 -0.00346 0.00404 -3.07933 D164 -1.02083 0.00011 0.00750 -0.00220 0.00530 -1.01554 D165 -2.42887 0.00004 -0.00462 -0.00332 -0.00794 -2.43681 D166 -0.35897 0.00005 -0.00320 -0.00262 -0.00582 -0.36478 D167 1.75642 0.00005 -0.00323 -0.00291 -0.00614 1.75027 D168 1.76980 -0.00001 -0.00455 -0.00323 -0.00778 1.76203 D169 -2.44348 0.00001 -0.00312 -0.00253 -0.00565 -2.44913 D170 -0.32810 0.00001 -0.00315 -0.00282 -0.00598 -0.33407 D171 -0.33565 -0.00004 -0.00651 -0.00216 -0.00867 -0.34433 D172 1.73425 -0.00003 -0.00509 -0.00146 -0.00655 1.72770 D173 -2.43355 -0.00003 -0.00512 -0.00175 -0.00687 -2.44042 D174 2.19049 0.00004 0.01465 0.00282 0.01748 2.20796 D175 0.05876 -0.00001 0.01564 0.00185 0.01749 0.07625 D176 -2.04325 0.00002 0.01511 0.00295 0.01806 -2.02519 D177 2.75079 0.00027 0.00027 0.00131 0.00158 2.75237 D178 -1.45195 0.00016 0.00063 -0.00018 0.00045 -1.45150 D179 0.67121 0.00016 -0.00012 0.00128 0.00116 0.67238 D180 -3.08192 0.00001 -0.00018 -0.00263 -0.00281 -3.08474 D181 0.05361 -0.00012 0.00054 -0.00433 -0.00379 0.04983 D182 -1.02196 0.00007 -0.00182 0.00860 0.00678 -1.01518 D183 1.09145 0.00008 -0.00203 0.00897 0.00694 1.09839 D184 -3.10965 0.00004 -0.00213 0.00884 0.00671 -3.10293 D185 -2.57329 -0.00016 -0.00553 -0.00416 -0.00969 -2.58298 D186 1.58800 -0.00002 -0.00425 -0.00388 -0.00814 1.57986 D187 -0.49707 0.00002 -0.00473 -0.00392 -0.00864 -0.50572 D188 1.69131 -0.00020 -0.00659 -0.00427 -0.01087 1.68044 D189 -0.43059 -0.00005 -0.00531 -0.00399 -0.00931 -0.43990 D190 -2.51566 -0.00001 -0.00579 -0.00403 -0.00982 -2.52548 D191 -0.51672 -0.00018 -0.00447 -0.00530 -0.00977 -0.52649 D192 -2.63862 -0.00003 -0.00319 -0.00502 -0.00822 -2.64684 D193 1.55949 0.00001 -0.00366 -0.00506 -0.00872 1.55077 D194 -0.68351 -0.00009 0.00433 0.00410 0.00842 -0.67509 D195 -2.73304 -0.00013 0.00306 0.00393 0.00698 -2.72606 D196 1.55276 0.00011 0.00234 0.00502 0.00735 1.56011 D197 2.46876 -0.00046 -0.00967 -0.00993 -0.01960 2.44916 D198 -0.71603 0.00011 -0.00006 0.00419 0.00414 -0.71189 D199 -1.74548 -0.00032 -0.00849 -0.01034 -0.01883 -1.76431 D200 1.35292 0.00025 0.00112 0.00378 0.00490 1.35783 D201 0.23199 -0.00041 -0.00789 -0.01069 -0.01859 0.21340 D202 -2.95280 0.00017 0.00172 0.00344 0.00515 -2.94765 D203 1.62018 -0.00008 -0.01590 0.00371 -0.01217 1.60801 D204 -0.47472 -0.00001 -0.01627 0.00385 -0.01242 -0.48713 D205 -2.54818 -0.00008 -0.01631 0.00447 -0.01183 -2.56001 D206 -0.44452 0.00002 -0.01484 0.00306 -0.01177 -0.45629 D207 -2.53943 0.00009 -0.01521 0.00320 -0.01201 -2.55144 D208 1.67030 0.00002 -0.01525 0.00382 -0.01143 1.65887 D209 -2.54704 -0.00021 -0.01559 0.00355 -0.01203 -2.55906 D210 1.64125 -0.00013 -0.01596 0.00369 -0.01227 1.62898 D211 -0.43222 -0.00020 -0.01600 0.00431 -0.01169 -0.44390 D212 1.16655 0.00001 0.00653 -0.00379 0.00277 1.16932 D213 -0.92173 -0.00007 0.00747 -0.00500 0.00248 -0.91925 D214 -2.96055 -0.00002 0.00641 -0.00421 0.00222 -2.95833 D215 0.57026 -0.00017 -0.00572 0.00039 -0.00530 0.56496 D216 2.70423 -0.00008 -0.00566 0.00103 -0.00462 2.69961 D217 -1.54393 -0.00007 -0.00496 0.00056 -0.00443 -1.54836 D218 -0.62467 -0.00001 0.01383 -0.00318 0.01065 -0.61402 D219 1.40621 -0.00003 0.01407 -0.00419 0.00989 1.41610 D220 -2.86984 0.00000 0.01485 -0.00517 0.00968 -2.86016 D221 1.46196 -0.00001 0.01419 -0.00355 0.01065 1.47261 D222 -2.79034 -0.00003 0.01442 -0.00455 0.00989 -2.78045 D223 -0.78321 0.00000 0.01520 -0.00553 0.00968 -0.77353 D224 -2.70967 0.00020 0.01698 -0.00538 0.01159 -2.69808 D225 -0.67879 0.00018 0.01722 -0.00639 0.01083 -0.66796 D226 1.32834 0.00021 0.01799 -0.00737 0.01062 1.33896 D227 -2.98377 0.00011 -0.02710 0.02983 0.00269 -2.98108 D228 -0.85786 0.00012 -0.02830 0.03061 0.00235 -0.85551 D229 1.24470 0.00015 -0.02623 0.02967 0.00343 1.24813 D230 -1.00194 0.00013 -0.00276 0.00448 0.00174 -1.00020 D231 1.08479 -0.00001 -0.00364 0.00367 0.00006 1.08485 D232 -3.11787 0.00001 -0.00275 0.00324 0.00050 -3.11737 D233 -3.03017 0.00017 -0.00208 0.00476 0.00268 -3.02749 D234 -0.94344 0.00004 -0.00296 0.00396 0.00101 -0.94244 D235 1.13709 0.00005 -0.00207 0.00352 0.00145 1.13853 D236 1.21058 0.00023 -0.00190 0.00535 0.00345 1.21403 D237 -2.98588 0.00010 -0.00279 0.00454 0.00177 -2.98411 D238 -0.90535 0.00011 -0.00190 0.00411 0.00221 -0.90314 D239 1.08533 0.00031 0.00547 0.00470 0.01019 1.09552 D240 -1.12205 0.00022 0.00497 0.00363 0.00858 -1.11347 D241 3.10485 0.00030 0.00521 0.00434 0.00955 3.11440 D242 -0.01862 0.00009 0.00237 0.00707 0.00943 -0.00919 D243 -3.11742 -0.00048 -0.00716 -0.00694 -0.01410 -3.13152 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.112979 0.001800 NO RMS Displacement 0.023552 0.001200 NO Predicted change in Energy=-7.526104D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:20:55 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 -7.203983 -0.001823 0.970015 2 6 0 -5.558133 0.281603 -0.721810 3 6 0 -6.318192 1.547784 -1.137013 4 6 0 -7.824896 1.267725 -1.080801 5 6 0 -8.152490 0.592620 0.224995 6 1 0 -6.028933 1.813809 -2.155925 7 1 0 -8.353934 2.229853 -1.145251 8 1 0 -9.167362 0.601878 0.608541 9 1 0 -5.851462 -0.575910 -1.339266 10 8 0 -5.879340 -0.047080 0.643568 11 8 0 -4.194691 0.554002 -0.850256 12 8 0 -5.959465 2.650448 -0.311225 13 1 0 -6.325696 2.493462 0.576695 14 8 0 -8.124975 0.458311 -2.224544 15 1 0 -8.998677 0.059025 -2.088691 16 6 0 -7.539751 -0.627713 2.303432 17 8 0 -6.956343 -1.791464 2.640817 18 8 0 -8.317607 -0.091380 3.058759 19 6 0 -6.363340 -2.666476 1.660288 20 1 0 -5.328833 -2.394914 1.455833 21 1 0 -6.413577 -3.662496 2.103491 22 1 0 -6.930023 -2.656609 0.724732 23 6 0 -2.264297 -0.905609 -0.608965 24 6 0 -0.775767 0.844751 -1.244784 25 6 0 -1.611752 1.917563 -0.523028 26 6 0 -2.472369 1.305792 0.603499 27 6 0 -3.227024 0.061198 0.084424 28 1 0 -1.568299 -1.298718 0.150589 29 1 0 -2.284019 2.358752 -1.265268 30 1 0 -1.808998 0.990949 1.420365 31 1 0 -3.719303 -0.437390 0.919252 32 1 0 -0.331058 1.246433 -2.158701 33 8 0 -1.527030 -0.269211 -1.652879 34 8 0 0.270829 0.482647 -0.338118 35 8 0 -0.779394 2.970977 -0.070336 36 1 0 -0.099347 2.564036 0.492350 37 8 0 -3.363776 2.237790 1.163219 38 1 0 -4.037224 2.442372 0.483583 39 6 0 -2.985801 -2.118297 -1.191876 40 8 0 -2.292985 -2.696465 -2.176258 41 8 0 -4.042285 -2.538086 -0.760553 42 6 0 -2.889679 -3.876443 -2.748137 43 1 0 -3.005725 -4.651999 -1.986786 44 1 0 -3.868147 -3.639091 -3.172845 45 1 0 -2.199380 -4.199375 -3.526941 46 6 0 2.657230 0.508616 -0.732796 47 6 0 3.637176 -0.885128 0.912767 48 6 0 2.901083 -2.030109 0.167036 49 6 0 1.442803 -1.637863 -0.093611 50 6 0 1.351151 -0.292406 -0.886492 51 1 0 3.405901 0.083187 -1.410662 52 1 0 2.906739 -2.906003 0.829627 53 1 0 0.970629 -2.430407 -0.686263 54 1 0 1.164464 -0.486977 -1.944076 55 1 0 3.522325 -0.993487 1.993971 56 8 0 3.106258 0.406260 0.619798 57 8 0 4.994587 -0.945159 0.545128 58 8 0 3.497166 -2.336744 -1.078256 59 1 0 4.402948 -2.637849 -0.886002 60 8 0 0.795000 -1.546454 1.170157 61 1 0 0.384799 -0.664404 1.198551 62 6 0 2.432941 1.953026 -1.155534 63 8 0 2.648374 2.845484 -0.180164 64 8 0 2.083161 2.228191 -2.283149 65 6 0 2.369531 4.220931 -0.538814 66 1 0 2.974479 4.517896 -1.398241 67 1 0 1.308450 4.325846 -0.774606 68 1 0 2.633695 4.803897 0.343301 69 6 0 7.305401 -1.328504 1.144940 70 6 0 7.533045 0.525653 -0.392044 71 6 0 6.641508 1.475896 0.436467 72 6 0 6.196408 0.821884 1.755876 73 6 0 5.962052 -0.683952 1.563359 74 1 0 7.827842 -1.642203 2.056251 75 1 0 5.752442 1.723289 -0.160735 76 1 0 7.028146 0.931447 2.461470 77 1 0 5.622023 -1.130305 2.505167 78 1 0 6.918563 -0.055257 -1.089549 79 8 0 8.198951 -0.411504 0.505500 80 8 0 8.496803 1.183265 -1.114448 81 1 0 8.749255 1.967214 -0.591116 82 8 0 7.396976 2.653710 0.694376 83 1 0 6.893544 3.182742 1.334326 84 8 0 5.109046 1.518563 2.332943 85 1 0 4.350599 1.463641 1.715772 86 6 0 7.130428 -2.595768 0.276442 87 8 0 8.022320 -2.682201 -0.719837 88 8 0 6.289271 -3.440624 0.481069 89 1 0 8.590052 -1.881378 -0.659363 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1286987 0.0230410 0.0217049 Leave Link 202 at Sat Mar 29 19:20:55 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 7776.8577520999 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 Sat Mar 29 19:20:55 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= 1.02D-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= 698 699 699 699 699 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:20:57 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 19:20:57 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= -0.001074 -0.000655 -0.001280 Rot= 1.000000 -0.000228 -0.000020 -0.000052 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2856.86913740087 Leave Link 401 at Sat Mar 29 19:21:03 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= -2856.97059603555 DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97059603555 IErMin= 1 ErrMin= 1.07D-03 ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-03 BMatP= 1.47D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.396 Goal= None Shift= 0.000 GapD= 1.396 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.11D-05 MaxDP=7.41D-03 OVMax= 7.16D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 8.11D-05 CP: 1.00D+00 E= -2856.97329597247 Delta-E= -0.002699936927 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97329597247 IErMin= 2 ErrMin= 1.48D-04 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-05 BMatP= 1.47D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: -0.551D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.551D-01 0.106D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=1.31D-03 DE=-2.70D-03 OVMax= 2.23D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.50D-05 CP: 1.00D+00 1.07D+00 E= -2856.97328537956 Delta-E= 0.000010592910 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97329597247 IErMin= 2 ErrMin= 1.48D-04 ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-05 BMatP= 3.27D-05 IDIUse=3 WtCom= 3.85D-01 WtEn= 6.15D-01 Coeff-Com: -0.501D-01 0.663D+00 0.387D+00 Coeff-En: 0.000D+00 0.572D+00 0.428D+00 Coeff: -0.193D-01 0.607D+00 0.412D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.04D-03 DE= 1.06D-05 OVMax= 1.83D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 4.80D-06 CP: 1.00D+00 1.08D+00 3.88D-01 E= -2856.97333168758 Delta-E= -0.000046308020 Rises=F Damp=F DIIS: error= 8.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97333168758 IErMin= 4 ErrMin= 8.52D-05 ErrMax= 8.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-06 BMatP= 3.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-01 0.200D+00 0.248D+00 0.571D+00 Coeff: -0.180D-01 0.200D+00 0.248D+00 0.571D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=3.54D-04 DE=-4.63D-05 OVMax= 5.99D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2856.97333253073 Delta-E= -0.000000843151 Rises=F Damp=F DIIS: error= 6.94D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97333253073 IErMin= 1 ErrMin= 6.94D-05 ErrMax= 6.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-06 BMatP= 7.69D-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=2.84D-06 MaxDP=3.54D-04 DE=-8.43D-07 OVMax= 3.98D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.26D-05 CP: 1.00D+00 E= -2856.97333701048 Delta-E= -0.000004479749 Rises=F Damp=F DIIS: error= 5.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97333701048 IErMin= 2 ErrMin= 5.45D-05 ErrMax= 5.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-06 BMatP= 7.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D+00 0.659D+00 Coeff: 0.341D+00 0.659D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.65D-06 MaxDP=3.98D-04 DE=-4.48D-06 OVMax= 5.65D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.64D-06 CP: 1.00D+00 9.90D-01 E= -2856.97333659541 Delta-E= 0.000000415068 Rises=F Damp=F DIIS: error= 6.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97333701048 IErMin= 2 ErrMin= 5.45D-05 ErrMax= 6.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-06 BMatP= 3.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-02 0.519D+00 0.479D+00 Coeff: 0.187D-02 0.519D+00 0.479D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=2.41D-04 DE= 4.15D-07 OVMax= 3.25D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.68D-07 CP: 1.00D+00 1.00D+00 4.89D-01 E= -2856.97333942399 Delta-E= -0.000002828579 Rises=F Damp=F DIIS: error= 6.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97333942399 IErMin= 4 ErrMin= 6.98D-06 ErrMax= 6.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 3.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-02 0.319D+00 0.308D+00 0.379D+00 Coeff: -0.627D-02 0.319D+00 0.308D+00 0.379D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.42D-07 MaxDP=3.01D-05 DE=-2.83D-06 OVMax= 3.93D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 1.01D+00 4.95D-01 4.49D-01 E= -2856.97333950151 Delta-E= -0.000000077514 Rises=F Damp=F DIIS: error= 7.64D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97333950151 IErMin= 5 ErrMin= 7.64D-07 ErrMax= 7.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-10 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-02 0.129D+00 0.125D+00 0.172D+00 0.576D+00 Coeff: -0.282D-02 0.129D+00 0.125D+00 0.172D+00 0.576D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.99D-08 MaxDP=4.56D-06 DE=-7.75D-08 OVMax= 6.60D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.60D-08 CP: 1.00D+00 1.01D+00 4.96D-01 4.54D-01 8.61D-01 E= -2856.97333950153 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 5.73D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97333950153 IErMin= 6 ErrMin= 5.73D-07 ErrMax= 5.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-10 BMatP= 9.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-03 0.251D-01 0.244D-01 0.425D-01 0.374D+00 0.534D+00 Coeff: -0.674D-03 0.251D-01 0.244D-01 0.425D-01 0.374D+00 0.534D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=3.03D-06 DE=-2.00D-11 OVMax= 3.56D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.64D-08 CP: 1.00D+00 1.01D+00 4.95D-01 4.56D-01 9.13D-01 CP: 7.00D-01 E= -2856.97333950212 Delta-E= -0.000000000595 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97333950212 IErMin= 7 ErrMin= 2.18D-07 ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-11 BMatP= 3.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-04-0.335D-02-0.318D-02 0.119D-02 0.149D+00 0.339D+00 Coeff-Com: 0.518D+00 Coeff: -0.129D-04-0.335D-02-0.318D-02 0.119D-02 0.149D+00 0.339D+00 Coeff: 0.518D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.47D-09 MaxDP=7.17D-07 DE=-5.95D-10 OVMax= 1.36D-06 SCF Done: E(RB3LYP) = -2856.97333950 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0086 KE= 2.832495785912D+03 PE=-2.224572585608D+04 EE= 8.779398978563D+03 Leave Link 502 at Sat Mar 29 19:23:58 2014, MaxMem= 1048576000 cpu: 1393.5 (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 Sat Mar 29 19:23:58 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 Sat Mar 29 19:23:58 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 Sat Mar 29 19:24:53 2014, MaxMem= 1048576000 cpu: 438.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.09471069D-01-2.79546737D-01-6.40576898D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108043 -0.000026520 -0.000076959 2 6 0.000323142 0.000143627 -0.000305484 3 6 -0.000129645 -0.000091983 -0.000105235 4 6 -0.000066506 -0.000020979 -0.000042291 5 6 0.000029438 0.000008851 0.000065885 6 1 -0.000061230 0.000052927 0.000092907 7 1 -0.000005687 -0.000033830 0.000019765 8 1 0.000009822 0.000005479 -0.000043844 9 1 -0.000045569 0.000034934 0.000143950 10 8 -0.000268612 -0.000058753 0.000249014 11 8 -0.000349591 -0.000060953 -0.000178794 12 8 0.000176451 -0.000028419 0.000016586 13 1 -0.000184041 0.000046504 -0.000003164 14 8 0.000033111 0.000026793 0.000036504 15 1 -0.000014545 0.000021540 -0.000012435 16 6 -0.000116406 0.000055850 0.000098448 17 8 0.000101550 -0.000142260 0.000052354 18 8 0.000106698 -0.000048578 -0.000137049 19 6 -0.000019148 0.000157394 0.000154866 20 1 0.000027073 0.000007260 -0.000066014 21 1 -0.000063425 0.000050278 -0.000045868 22 1 0.000000832 -0.000029528 -0.000042535 23 6 0.000023611 -0.000145400 0.000122691 24 6 0.000014896 0.000274868 0.000032232 25 6 -0.000025450 0.000034134 -0.000154994 26 6 -0.000154859 0.000098767 0.000153691 27 6 0.000494014 -0.000285784 0.000305745 28 1 0.000008501 0.000044122 -0.000060084 29 1 0.000048816 -0.000056910 0.000004284 30 1 0.000028593 -0.000072191 -0.000059571 31 1 0.000072002 0.000115569 -0.000130338 32 1 -0.000021453 -0.000058554 0.000095116 33 8 -0.000131714 0.000006147 -0.000101304 34 8 0.000055293 -0.000311829 -0.000049145 35 8 -0.000001565 -0.000047098 0.000074266 36 1 0.000022127 0.000001613 0.000004088 37 8 0.000176583 0.000000084 0.000000553 38 1 -0.000026085 0.000040944 -0.000089637 39 6 -0.000065742 0.000128668 -0.000001798 40 8 0.000022390 -0.000016504 0.000008717 41 8 0.000089228 -0.000016067 -0.000061324 42 6 0.000006664 -0.000041154 0.000011142 43 1 -0.000004369 0.000022415 -0.000036312 44 1 0.000035244 -0.000017452 0.000009338 45 1 -0.000041562 -0.000001256 0.000032177 46 6 -0.000183563 -0.000004788 -0.000194659 47 6 -0.000270728 0.000112098 -0.000018598 48 6 0.000011093 -0.000147659 0.000114092 49 6 -0.000189145 -0.000170840 0.000205914 50 6 0.000011617 0.000396260 0.000063796 51 1 -0.000027173 0.000021701 -0.000023171 52 1 -0.000020903 0.000036560 -0.000048511 53 1 0.000053605 0.000038164 -0.000006762 54 1 -0.000005496 -0.000073626 0.000074155 55 1 0.000066984 0.000041112 -0.000061185 56 8 0.000263855 -0.000166005 0.000262807 57 8 0.000221645 0.000183375 0.000096173 58 8 -0.000105731 0.000069070 -0.000113798 59 1 -0.000055645 -0.000034562 0.000052214 60 8 0.000132528 0.000209983 -0.000138114 61 1 0.000055764 -0.000213002 -0.000090925 62 6 0.000452312 0.000071734 0.000482865 63 8 -0.000178736 -0.000186600 -0.000186645 64 8 -0.000082129 0.000014512 -0.000207452 65 6 0.000063550 0.000143668 0.000022261 66 1 -0.000061051 -0.000026083 0.000000144 67 1 0.000052156 0.000001990 -0.000007266 68 1 -0.000011041 -0.000038737 -0.000048738 69 6 0.000413106 -0.000288851 0.000496357 70 6 -0.000199792 -0.000024962 0.000250490 71 6 -0.000274356 -0.000011992 -0.000209324 72 6 0.000038250 -0.000217736 0.000050714 73 6 -0.000062096 -0.000075224 -0.000062148 74 1 -0.000080681 0.000153003 0.000074477 75 1 0.000023066 -0.000094532 0.000011412 76 1 -0.000022574 -0.000025057 -0.000006616 77 1 0.000032475 -0.000012084 -0.000050514 78 1 0.000045605 0.000042843 0.000115352 79 8 -0.000166082 -0.000040606 -0.000158364 80 8 0.000021134 0.000264709 -0.000007517 81 1 0.000191963 0.000115587 -0.000112617 82 8 0.000237605 -0.000045891 -0.000067011 83 1 0.000061870 -0.000067320 -0.000000200 84 8 -0.000188232 0.000063798 -0.000182519 85 1 0.000008311 -0.000018912 -0.000025537 86 6 -0.000810650 0.000715783 -0.001064056 87 8 0.000086590 -0.000233905 0.000235839 88 8 0.000378081 -0.000200631 0.000368558 89 1 0.000071810 -0.000043110 0.000134485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064056 RMS 0.000164980 Leave Link 716 at Sat Mar 29 19:24:53 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 0.000818249 RMS 0.000108310 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 = .10831D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 DE= -6.40D-05 DEPred=-7.53D-05 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 3.1759D+00 3.4949D-01 Trust test= 8.50D-01 RLast= 1.16D-01 DXMaxT set to 1.89D+00 ITU= 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 0 1 0 -1 0 ITU= 0 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00126 0.00261 0.00385 0.00432 0.00482 Eigenvalues --- 0.00519 0.00541 0.00576 0.00624 0.00687 Eigenvalues --- 0.00734 0.00790 0.00879 0.00978 0.01120 Eigenvalues --- 0.01231 0.01276 0.01294 0.01361 0.01384 Eigenvalues --- 0.01429 0.01470 0.01502 0.01534 0.01539 Eigenvalues --- 0.01558 0.01596 0.01677 0.01787 0.01814 Eigenvalues --- 0.01866 0.01918 0.02055 0.02176 0.02238 Eigenvalues --- 0.02256 0.02513 0.02750 0.02904 0.03024 Eigenvalues --- 0.03109 0.03291 0.03534 0.03573 0.03639 Eigenvalues --- 0.03834 0.04202 0.04315 0.04394 0.04406 Eigenvalues --- 0.04455 0.04547 0.04569 0.04618 0.04744 Eigenvalues --- 0.04816 0.04886 0.04945 0.05016 0.05072 Eigenvalues --- 0.05145 0.05261 0.05272 0.05352 0.05457 Eigenvalues --- 0.05484 0.05512 0.05639 0.05783 0.05924 Eigenvalues --- 0.05991 0.06008 0.06171 0.06204 0.06407 Eigenvalues --- 0.06497 0.06626 0.06674 0.06741 0.06876 Eigenvalues --- 0.06902 0.07025 0.07135 0.07172 0.07211 Eigenvalues --- 0.07226 0.07390 0.07500 0.07677 0.08045 Eigenvalues --- 0.08365 0.08501 0.08754 0.08782 0.09421 Eigenvalues --- 0.09576 0.09773 0.09972 0.10184 0.10233 Eigenvalues --- 0.10344 0.10574 0.10695 0.10768 0.10963 Eigenvalues --- 0.11535 0.11791 0.11961 0.12375 0.12770 Eigenvalues --- 0.13322 0.14647 0.15347 0.15621 0.15753 Eigenvalues --- 0.15899 0.15944 0.15978 0.15984 0.15997 Eigenvalues --- 0.16000 0.16001 0.16010 0.16012 0.16013 Eigenvalues --- 0.16020 0.16037 0.16078 0.16148 0.16230 Eigenvalues --- 0.16303 0.16555 0.16675 0.16817 0.17081 Eigenvalues --- 0.17115 0.17408 0.17734 0.18509 0.18750 Eigenvalues --- 0.18923 0.19518 0.19800 0.20114 0.20314 Eigenvalues --- 0.20388 0.20621 0.20774 0.21077 0.21626 Eigenvalues --- 0.22690 0.23331 0.23583 0.23992 0.24296 Eigenvalues --- 0.24786 0.24868 0.25005 0.25032 0.25137 Eigenvalues --- 0.25226 0.25269 0.25524 0.25680 0.25957 Eigenvalues --- 0.26168 0.26441 0.26845 0.27219 0.27462 Eigenvalues --- 0.27492 0.27588 0.27733 0.27976 0.28227 Eigenvalues --- 0.28430 0.28603 0.29433 0.29916 0.30269 Eigenvalues --- 0.30421 0.30529 0.30562 0.30644 0.30699 Eigenvalues --- 0.30737 0.30747 0.30809 0.30875 0.30897 Eigenvalues --- 0.30925 0.31058 0.31117 0.31143 0.31149 Eigenvalues --- 0.31164 0.31352 0.31497 0.31611 0.31640 Eigenvalues --- 0.31697 0.31774 0.31840 0.31882 0.31916 Eigenvalues --- 0.31940 0.31950 0.31999 0.32253 0.32617 Eigenvalues --- 0.33261 0.33697 0.35568 0.36278 0.37258 Eigenvalues --- 0.37763 0.38417 0.38944 0.40006 0.40391 Eigenvalues --- 0.40609 0.40775 0.40835 0.41393 0.41452 Eigenvalues --- 0.41980 0.42067 0.42339 0.42645 0.43286 Eigenvalues --- 0.43375 0.43531 0.43845 0.43976 0.44364 Eigenvalues --- 0.44702 0.44871 0.45175 0.46206 0.47775 Eigenvalues --- 0.49340 0.51481 0.52011 0.52716 0.53161 Eigenvalues --- 0.53208 0.53242 0.53443 0.53761 0.53849 Eigenvalues --- 0.53913 0.53997 0.54097 0.54242 0.54374 Eigenvalues --- 0.54499 0.59646 0.88519 0.89932 0.90702 Eigenvalues --- 0.91636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.30247843D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.56D-04 SmlDif= 1.00D-05 RMS Error= 0.3068475875D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.72243 0.13456 0.09795 0.00131 0.04375 Iteration 1 RMS(Cart)= 0.01778109 RMS(Int)= 0.00004562 Iteration 2 RMS(Cart)= 0.00012260 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 ITry= 1 IFail=0 DXMaxC= 7.73D-02 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54102 -0.00005 -0.00001 0.00010 0.00009 2.54111 R2 2.57953 0.00003 -0.00016 0.00048 0.00033 2.57985 R3 2.85497 -0.00002 0.00010 -0.00021 -0.00011 2.85487 R4 2.89893 0.00013 -0.00010 0.00038 0.00028 2.89921 R5 2.07235 -0.00010 -0.00007 -0.00023 -0.00030 2.07205 R6 2.72243 0.00028 0.00004 0.00028 0.00032 2.72275 R7 2.63864 0.00025 -0.00009 0.00049 0.00040 2.63904 R8 2.89797 0.00004 0.00011 -0.00037 -0.00026 2.89772 R9 2.06372 -0.00009 -0.00003 -0.00034 -0.00037 2.06335 R10 2.69011 0.00002 -0.00016 0.00062 0.00046 2.69057 R11 2.84602 -0.00003 0.00003 0.00001 0.00004 2.84606 R12 2.07846 -0.00003 -0.00010 0.00006 -0.00004 2.07842 R13 2.70788 -0.00005 0.00015 -0.00049 -0.00034 2.70754 R14 2.05029 -0.00002 -0.00003 -0.00004 -0.00007 2.05022 R15 2.70756 0.00054 0.00007 0.00102 0.00108 2.70865 R16 1.83913 0.00006 0.00006 -0.00006 0.00000 1.83914 R17 1.83337 0.00000 0.00000 0.00000 0.00001 1.83337 R18 2.54132 0.00000 -0.00002 -0.00001 -0.00004 2.54128 R19 2.28589 -0.00018 -0.00006 -0.00015 -0.00021 2.28568 R20 2.72457 -0.00013 0.00019 -0.00081 -0.00062 2.72395 R21 2.05777 0.00004 0.00002 0.00002 0.00004 2.05780 R22 2.06232 -0.00006 0.00000 -0.00025 -0.00025 2.06207 R23 2.06706 0.00004 -0.00013 0.00023 0.00010 2.06716 R24 2.89217 0.00004 0.00036 -0.00073 -0.00037 2.89181 R25 2.08373 -0.00005 -0.00008 -0.00019 -0.00027 2.08346 R26 2.69796 0.00004 -0.00013 0.00031 0.00018 2.69814 R27 2.88514 -0.00005 0.00003 -0.00007 -0.00004 2.88510 R28 2.90964 -0.00013 -0.00023 0.00021 -0.00002 2.90962 R29 2.06522 -0.00011 -0.00003 -0.00038 -0.00041 2.06481 R30 2.65360 0.00008 0.00023 -0.00034 -0.00012 2.65348 R31 2.70470 0.00006 -0.00043 0.00116 0.00072 2.70542 R32 2.91777 0.00001 -0.00007 0.00045 0.00038 2.91815 R33 2.06794 -0.00006 -0.00005 -0.00019 -0.00024 2.06771 R34 2.67744 0.00000 0.00007 -0.00017 -0.00010 2.67734 R35 2.92020 0.00010 -0.00015 0.00066 0.00051 2.92071 R36 2.07565 -0.00001 0.00005 -0.00025 -0.00020 2.07545 R37 2.65674 -0.00010 0.00013 -0.00074 -0.00061 2.65612 R38 2.05960 -0.00019 -0.00015 -0.00018 -0.00033 2.05927 R39 2.71787 -0.00014 0.00004 -0.00050 -0.00046 2.71741 R40 1.83671 0.00002 0.00001 0.00000 0.00002 1.83673 R41 1.84893 0.00009 -0.00003 0.00027 0.00024 1.84917 R42 2.52353 0.00002 -0.00005 0.00012 0.00007 2.52361 R43 2.29772 -0.00009 0.00000 -0.00028 -0.00028 2.29745 R44 2.72241 0.00002 0.00000 0.00006 0.00006 2.72247 R45 2.06544 -0.00004 -0.00002 -0.00016 -0.00018 2.06526 R46 2.06501 -0.00004 -0.00002 -0.00014 -0.00016 2.06485 R47 2.05914 -0.00005 -0.00002 -0.00021 -0.00023 2.05891 R48 2.90987 0.00005 0.00013 -0.00063 -0.00050 2.90937 R49 2.07095 -0.00001 -0.00004 -0.00015 -0.00019 2.07076 R50 2.70014 0.00006 0.00004 -0.00006 -0.00002 2.70012 R51 2.87545 -0.00007 -0.00003 -0.00004 -0.00007 2.87538 R52 2.93299 0.00009 0.00038 -0.00066 -0.00029 2.93270 R53 2.06485 -0.00007 -0.00010 -0.00014 -0.00024 2.06461 R54 2.69602 -0.00032 -0.00001 -0.00067 -0.00068 2.69534 R55 2.65997 0.00005 -0.00013 0.00054 0.00041 2.66038 R56 2.89589 -0.00010 0.00002 -0.00023 -0.00021 2.89568 R57 2.07547 -0.00006 -0.00003 -0.00025 -0.00028 2.07519 R58 2.67254 -0.00002 -0.00020 0.00050 0.00030 2.67284 R59 2.95627 0.00012 0.00018 0.00019 0.00037 2.95664 R60 2.07208 -0.00005 -0.00009 0.00000 -0.00009 2.07200 R61 2.68920 -0.00029 0.00023 -0.00133 -0.00110 2.68811 R62 2.06248 -0.00006 -0.00002 -0.00023 -0.00025 2.06223 R63 2.69974 -0.00028 -0.00004 -0.00036 -0.00040 2.69934 R64 1.84000 -0.00003 0.00002 -0.00005 -0.00004 1.83996 R65 1.83905 -0.00022 0.00010 -0.00059 -0.00050 1.83855 R66 2.53127 -0.00024 0.00002 -0.00059 -0.00057 2.53070 R67 2.29084 0.00022 0.00007 -0.00006 0.00001 2.29085 R68 2.73732 0.00008 0.00010 -0.00013 -0.00004 2.73729 R69 2.06384 -0.00004 0.00001 -0.00022 -0.00021 2.06363 R70 2.06361 -0.00005 -0.00001 -0.00022 -0.00023 2.06338 R71 2.05951 -0.00006 -0.00006 -0.00014 -0.00020 2.05931 R72 2.92457 -0.00010 -0.00006 -0.00023 -0.00028 2.92428 R73 2.07168 -0.00002 -0.00005 -0.00019 -0.00023 2.07144 R74 2.70449 0.00007 -0.00007 0.00023 0.00016 2.70465 R75 2.92197 0.00002 0.00006 0.00006 0.00013 2.92210 R76 2.91792 -0.00035 -0.00034 0.00001 -0.00033 2.91759 R77 2.07143 -0.00012 -0.00008 -0.00020 -0.00029 2.07115 R78 2.75620 0.00004 -0.00002 -0.00022 -0.00024 2.75596 R79 2.59323 0.00039 0.00009 0.00014 0.00024 2.59347 R80 2.90716 0.00003 0.00027 0.00004 0.00032 2.90748 R81 2.07723 -0.00005 -0.00008 -0.00018 -0.00026 2.07697 R82 2.68879 0.00005 0.00003 0.00087 0.00090 2.68969 R83 2.90276 -0.00016 0.00023 -0.00071 -0.00048 2.90228 R84 2.07152 -0.00002 -0.00002 -0.00018 -0.00020 2.07132 R85 2.67296 0.00008 -0.00017 0.00051 0.00033 2.67329 R86 2.07169 -0.00005 -0.00004 -0.00020 -0.00024 2.07145 R87 1.84399 0.00008 0.00004 0.00022 0.00026 1.84425 R88 1.83494 -0.00007 -0.00023 0.00033 0.00010 1.83503 R89 1.85073 0.00001 -0.00007 0.00018 0.00011 1.85085 R90 2.53217 -0.00015 -0.00012 -0.00021 -0.00033 2.53185 R91 2.28586 -0.00006 0.00006 -0.00025 -0.00019 2.28567 R92 1.85857 0.00001 0.00007 -0.00010 -0.00003 1.85854 A1 2.17326 0.00005 0.00013 -0.00038 -0.00025 2.17301 A2 2.11226 0.00007 0.00008 -0.00007 0.00001 2.11227 A3 1.99655 -0.00012 -0.00019 0.00036 0.00018 1.99673 A4 1.93959 -0.00002 -0.00088 0.00135 0.00047 1.94005 A5 1.91172 -0.00016 0.00014 -0.00156 -0.00142 1.91031 A6 1.87327 0.00008 0.00061 0.00033 0.00095 1.87422 A7 1.87087 -0.00005 -0.00012 -0.00090 -0.00102 1.86985 A8 1.94114 -0.00009 -0.00015 -0.00049 -0.00064 1.94050 A9 1.92773 0.00023 0.00040 0.00126 0.00166 1.92939 A10 1.90301 0.00008 0.00000 -0.00050 -0.00050 1.90251 A11 1.89901 -0.00001 -0.00044 0.00174 0.00130 1.90032 A12 1.93636 0.00000 0.00061 -0.00138 -0.00078 1.93558 A13 1.91657 -0.00004 0.00032 -0.00063 -0.00031 1.91626 A14 1.94742 -0.00005 -0.00022 -0.00001 -0.00023 1.94718 A15 1.86063 0.00001 -0.00027 0.00086 0.00058 1.86122 A16 1.90430 0.00002 -0.00013 -0.00012 -0.00025 1.90405 A17 1.88671 0.00002 -0.00005 0.00019 0.00014 1.88685 A18 1.85422 -0.00004 0.00019 -0.00032 -0.00014 1.85408 A19 1.91591 -0.00003 0.00004 -0.00032 -0.00027 1.91564 A20 1.97500 0.00003 0.00004 0.00037 0.00041 1.97541 A21 1.92476 0.00000 -0.00009 0.00019 0.00010 1.92486 A22 2.12365 0.00000 -0.00004 0.00014 0.00011 2.12376 A23 2.05751 0.00004 -0.00012 0.00035 0.00024 2.05775 A24 2.10150 -0.00004 0.00013 -0.00046 -0.00033 2.10117 A25 2.02134 0.00005 0.00011 -0.00101 -0.00090 2.02044 A26 2.13220 0.00066 0.00101 -0.00034 0.00067 2.13287 A27 1.88543 -0.00006 -0.00002 -0.00050 -0.00051 1.88492 A28 1.88525 0.00000 -0.00023 0.00068 0.00044 1.88569 A29 2.07546 -0.00015 0.00000 -0.00043 -0.00043 2.07503 A30 2.10638 0.00003 0.00002 -0.00016 -0.00014 2.10624 A31 2.10134 0.00012 -0.00002 0.00057 0.00055 2.10189 A32 2.13294 -0.00034 -0.00042 0.00047 0.00006 2.13299 A33 1.94667 0.00007 -0.00035 0.00077 0.00042 1.94709 A34 1.83254 -0.00002 -0.00012 0.00047 0.00035 1.83290 A35 1.94240 0.00002 0.00001 0.00047 0.00048 1.94289 A36 1.92580 0.00004 0.00025 -0.00054 -0.00029 1.92551 A37 1.90640 -0.00005 0.00026 -0.00097 -0.00071 1.90569 A38 1.90893 -0.00006 -0.00006 -0.00017 -0.00023 1.90870 A39 1.88617 0.00001 0.00016 -0.00014 0.00001 1.88619 A40 1.95468 0.00002 0.00011 -0.00048 -0.00037 1.95431 A41 1.95786 0.00005 0.00017 0.00028 0.00045 1.95831 A42 1.91413 -0.00002 -0.00007 -0.00034 -0.00041 1.91372 A43 1.85262 0.00001 -0.00011 0.00025 0.00014 1.85276 A44 1.89540 -0.00006 -0.00028 0.00046 0.00018 1.89558 A45 1.93569 0.00002 0.00027 -0.00063 -0.00036 1.93532 A46 1.98066 0.00003 -0.00033 0.00057 0.00024 1.98091 A47 1.85080 -0.00002 0.00018 -0.00024 -0.00006 1.85073 A48 1.84029 0.00000 -0.00048 0.00100 0.00052 1.84081 A49 1.90200 -0.00001 -0.00011 0.00001 -0.00010 1.90190 A50 1.95477 -0.00002 0.00049 -0.00075 -0.00027 1.95451 A51 1.94827 0.00001 0.00012 0.00000 0.00012 1.94839 A52 1.87184 -0.00001 0.00002 -0.00032 -0.00030 1.87153 A53 1.92713 -0.00001 0.00009 -0.00043 -0.00033 1.92680 A54 1.88830 0.00001 0.00001 0.00012 0.00013 1.88843 A55 1.97026 -0.00004 -0.00024 0.00029 0.00005 1.97031 A56 1.85237 0.00003 0.00000 0.00034 0.00034 1.85271 A57 1.92436 0.00005 0.00057 -0.00084 -0.00026 1.92410 A58 1.89604 -0.00001 0.00021 -0.00096 -0.00075 1.89530 A59 1.96192 -0.00013 -0.00056 0.00058 0.00002 1.96194 A60 1.89008 -0.00007 -0.00058 0.00051 -0.00007 1.89001 A61 1.93694 0.00011 0.00015 0.00059 0.00074 1.93767 A62 1.85134 0.00005 0.00017 0.00013 0.00030 1.85164 A63 1.92470 -0.00004 0.00023 -0.00085 -0.00062 1.92408 A64 1.84620 0.00011 0.00031 0.00018 0.00049 1.84669 A65 1.93048 -0.00005 -0.00043 0.00076 0.00033 1.93081 A66 1.93239 -0.00007 0.00001 -0.00040 -0.00039 1.93200 A67 1.92002 0.00006 0.00001 0.00004 0.00005 1.92007 A68 1.90893 -0.00001 -0.00013 0.00029 0.00016 1.90909 A69 2.00137 -0.00005 0.00028 -0.00133 -0.00105 2.00031 A70 2.03093 0.00023 0.00052 -0.00097 -0.00045 2.03049 A71 1.85951 0.00002 0.00014 -0.00027 -0.00013 1.85939 A72 1.87390 -0.00004 -0.00008 -0.00024 -0.00031 1.87359 A73 1.96077 0.00000 0.00002 -0.00052 -0.00050 1.96027 A74 2.15245 0.00006 0.00008 0.00018 0.00026 2.15271 A75 2.16857 -0.00007 -0.00019 0.00026 0.00007 2.16864 A76 2.01790 -0.00003 0.00005 -0.00029 -0.00023 2.01767 A77 1.92693 0.00002 0.00001 0.00010 0.00011 1.92704 A78 1.92543 0.00001 0.00002 -0.00005 -0.00002 1.92541 A79 1.83804 0.00002 0.00007 0.00005 0.00011 1.83815 A80 1.90687 -0.00001 -0.00002 -0.00005 -0.00007 1.90681 A81 1.93354 -0.00001 -0.00005 0.00004 -0.00001 1.93352 A82 1.93247 -0.00002 -0.00002 -0.00009 -0.00011 1.93235 A83 1.89206 -0.00003 0.00046 -0.00212 -0.00166 1.89040 A84 1.90051 -0.00008 -0.00036 0.00080 0.00044 1.90095 A85 1.91883 0.00026 -0.00013 0.00188 0.00174 1.92057 A86 1.92095 0.00007 -0.00013 0.00045 0.00032 1.92126 A87 1.87272 -0.00012 0.00008 -0.00114 -0.00106 1.87165 A88 1.95769 -0.00009 0.00010 0.00004 0.00014 1.95783 A89 1.93096 0.00002 0.00017 -0.00003 0.00015 1.93110 A90 1.97425 0.00009 -0.00008 0.00063 0.00055 1.97481 A91 1.87591 0.00034 0.00039 0.00040 0.00079 1.87670 A92 1.82745 -0.00005 -0.00009 -0.00023 -0.00032 1.82713 A93 1.93432 -0.00014 -0.00010 -0.00040 -0.00050 1.93382 A94 1.92180 -0.00030 -0.00032 -0.00042 -0.00074 1.92106 A95 1.92219 -0.00008 0.00002 -0.00063 -0.00062 1.92158 A96 1.87132 0.00004 0.00007 0.00009 0.00016 1.87147 A97 1.96398 0.00009 0.00015 0.00005 0.00020 1.96418 A98 1.88772 0.00002 -0.00027 0.00080 0.00053 1.88825 A99 1.88264 -0.00008 -0.00022 0.00022 0.00001 1.88265 A100 1.93492 0.00000 0.00023 -0.00050 -0.00027 1.93466 A101 1.94131 0.00001 -0.00006 0.00018 0.00012 1.94143 A102 1.89305 -0.00003 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1.65481 D209 -2.55906 -0.00004 -0.00217 -0.00144 -0.00361 -2.56267 D210 1.62898 -0.00003 -0.00221 -0.00161 -0.00382 1.62515 D211 -0.44390 -0.00005 -0.00240 -0.00146 -0.00387 -0.44777 D212 1.16932 -0.00006 0.00146 -0.00231 -0.00084 1.16848 D213 -0.91925 0.00000 0.00180 -0.00328 -0.00147 -0.92072 D214 -2.95833 -0.00007 0.00150 -0.00317 -0.00167 -2.96000 D215 0.56496 0.00004 -0.00059 0.00225 0.00167 0.56663 D216 2.69961 -0.00002 -0.00073 0.00247 0.00174 2.70135 D217 -1.54836 0.00001 -0.00053 0.00245 0.00190 -1.54645 D218 -0.61402 -0.00006 0.00210 0.00339 0.00549 -0.60854 D219 1.41610 -0.00008 0.00238 0.00333 0.00571 1.42181 D220 -2.86016 -0.00002 0.00266 0.00331 0.00597 -2.85420 D221 1.47261 -0.00002 0.00218 0.00346 0.00564 1.47825 D222 -2.78045 -0.00004 0.00246 0.00340 0.00587 -2.77458 D223 -0.77353 0.00001 0.00274 0.00338 0.00612 -0.76741 D224 -2.69808 0.00016 0.00282 0.00306 0.00588 -2.69220 D225 -0.66796 0.00014 0.00310 0.00301 0.00611 -0.66185 D226 1.33896 0.00019 0.00338 0.00298 0.00636 1.34532 D227 -2.98108 0.00004 -0.01148 0.00755 -0.00394 -2.98503 D228 -0.85551 -0.00001 -0.01174 0.00814 -0.00359 -0.85910 D229 1.24813 0.00008 -0.01139 0.00777 -0.00362 1.24452 D230 -1.00020 -0.00017 -0.00169 -0.00175 -0.00344 -1.00364 D231 1.08485 -0.00001 -0.00147 -0.00108 -0.00255 1.08230 D232 -3.11737 -0.00002 -0.00135 -0.00118 -0.00252 -3.11989 D233 -3.02749 -0.00015 -0.00174 -0.00213 -0.00387 -3.03136 D234 -0.94244 0.00001 -0.00152 -0.00147 -0.00298 -0.94542 D235 1.13853 0.00001 -0.00139 -0.00157 -0.00296 1.13557 D236 1.21403 -0.00025 -0.00187 -0.00216 -0.00403 1.21000 D237 -2.98411 -0.00008 -0.00165 -0.00149 -0.00314 -2.98724 D238 -0.90314 -0.00009 -0.00152 -0.00159 -0.00311 -0.90625 D239 1.09552 0.00001 -0.00138 0.00471 0.00333 1.09885 D240 -1.11347 0.00001 -0.00117 0.00429 0.00311 -1.11036 D241 3.11440 -0.00001 -0.00132 0.00468 0.00336 3.11776 D242 -0.00919 -0.00012 -0.00159 -0.00146 -0.00304 -0.01223 D243 -3.13152 0.00039 0.00168 0.00679 0.00847 -3.12305 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.077263 0.001800 NO RMS Displacement 0.017768 0.001200 NO Predicted change in Energy=-2.346643D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:24:54 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 -7.218896 -0.006529 0.954184 2 6 0 -5.558902 0.288471 -0.721233 3 6 0 -6.317175 1.556124 -1.135762 4 6 0 -7.823590 1.272491 -1.095755 5 6 0 -8.161892 0.588922 0.202912 6 1 0 -6.019357 1.830272 -2.149835 7 1 0 -8.354248 2.233767 -1.159190 8 1 0 -9.180730 0.592350 0.575782 9 1 0 -5.848099 -0.566898 -1.343310 10 8 0 -5.890799 -0.045496 0.640482 11 8 0 -4.194376 0.560704 -0.840478 12 8 0 -5.968787 2.653259 -0.297854 13 1 0 -6.353675 2.493967 0.581727 14 8 0 -8.110666 0.469659 -2.247222 15 1 0 -8.984638 0.067283 -2.122672 16 6 0 -7.565543 -0.639080 2.281598 17 8 0 -6.976372 -1.798967 2.622186 18 8 0 -8.353790 -0.109296 3.030570 19 6 0 -6.368174 -2.667592 1.645779 20 1 0 -5.332139 -2.391827 1.455045 21 1 0 -6.420223 -3.665648 2.083837 22 1 0 -6.922721 -2.656011 0.702938 23 6 0 -2.267745 -0.903809 -0.601058 24 6 0 -0.774930 0.847066 -1.222335 25 6 0 -1.609725 1.917042 -0.495035 26 6 0 -2.475062 1.299762 0.625126 27 6 0 -3.230923 0.060106 0.095292 28 1 0 -1.573319 -1.300939 0.157635 29 1 0 -2.278650 2.365181 -1.235945 30 1 0 -1.814107 0.977762 1.441015 31 1 0 -3.726996 -0.442926 0.924965 32 1 0 -0.326835 1.254351 -2.131850 33 8 0 -1.527884 -0.262112 -1.640015 34 8 0 0.268672 0.475602 -0.315402 35 8 0 -0.775203 2.964531 -0.032834 36 1 0 -0.096188 2.550999 0.526296 37 8 0 -3.365127 2.230088 1.188930 38 1 0 -4.035409 2.442151 0.508273 39 6 0 -2.988465 -2.113178 -1.191734 40 8 0 -2.290632 -2.689590 -2.173652 41 8 0 -4.046741 -2.533915 -0.766175 42 6 0 -2.885211 -3.867895 -2.751234 43 1 0 -3.006835 -4.644645 -1.992110 44 1 0 -3.860731 -3.628657 -3.181415 45 1 0 -2.190759 -4.190272 -3.526398 46 6 0 2.653833 0.504440 -0.722548 47 6 0 3.644754 -0.886237 0.919370 48 6 0 2.904922 -2.033201 0.180737 49 6 0 1.445054 -1.641682 -0.071317 50 6 0 1.347950 -0.298096 -0.867100 51 1 0 3.397453 0.077840 -1.405057 52 1 0 2.915519 -2.907749 0.844796 53 1 0 0.968993 -2.435551 -0.658980 54 1 0 1.156515 -0.496154 -1.923048 55 1 0 3.536480 -0.992012 2.001380 56 8 0 3.112141 0.404211 0.627081 57 8 0 5.000427 -0.945575 0.544441 58 8 0 3.493170 -2.342119 -1.067893 59 1 0 4.399625 -2.644091 -0.880327 60 8 0 0.806341 -1.546750 1.196159 61 1 0 0.391864 -0.666948 1.223144 62 6 0 2.428272 1.948180 -1.146759 63 8 0 2.647079 2.842514 -0.174276 64 8 0 2.071121 2.220559 -2.272743 65 6 0 2.369736 4.217385 -0.536197 66 1 0 2.969179 4.509139 -1.401105 67 1 0 1.307413 4.324500 -0.764724 68 1 0 2.641894 4.803130 0.341508 69 6 0 7.314110 -1.320703 1.140075 70 6 0 7.532274 0.520295 -0.415087 71 6 0 6.644935 1.477258 0.409865 72 6 0 6.201905 0.833235 1.735065 73 6 0 5.971117 -0.674637 1.556746 74 1 0 7.840377 -1.623240 2.052807 75 1 0 5.754874 1.722497 -0.186489 76 1 0 7.033353 0.951097 2.439502 77 1 0 5.635109 -1.113495 2.503358 78 1 0 6.914839 -0.066565 -1.104723 79 8 0 8.203142 -0.409028 0.486689 80 8 0 8.491925 1.172998 -1.147575 81 1 0 8.747447 1.960487 -0.630835 82 8 0 7.404206 2.655276 0.658126 83 1 0 6.902275 3.191368 1.293441 84 8 0 5.112380 1.532299 2.305560 85 1 0 4.353246 1.467198 1.690131 86 6 0 7.137326 -2.597633 0.286104 87 8 0 8.030908 -2.698239 -0.707093 88 8 0 6.300756 -3.443021 0.506159 89 1 0 8.598392 -1.896626 -0.655702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1290412 0.0230108 0.0216699 Leave Link 202 at Sat Mar 29 19:24:54 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 7775.6986605187 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 Sat Mar 29 19:24:54 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= 698 699 699 699 699 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:24:56 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 Sat Mar 29 19:24:57 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= -0.001544 -0.001075 0.001213 Rot= 1.000000 -0.000047 0.000047 0.000000 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= -2856.86941285904 Leave Link 401 at Sat Mar 29 19:25:02 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= -2856.97203775535 DIIS: error= 4.76D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97203775535 IErMin= 1 ErrMin= 4.76D-04 ErrMax= 4.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-04 BMatP= 7.39D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.76D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.396 Goal= None Shift= 0.000 RMSDP=5.73D-05 MaxDP=3.59D-03 OVMax= 4.06D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 5.73D-05 CP: 1.00D+00 E= -2856.97334272586 Delta-E= -0.001304970507 Rises=F Damp=F DIIS: error= 5.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97334272586 IErMin= 2 ErrMin= 5.70D-05 ErrMax= 5.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 7.39D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-01 0.106D+01 Coeff: -0.604D-01 0.106D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.67D-06 MaxDP=5.53D-04 DE=-1.30D-03 OVMax= 1.11D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.97332415465 Delta-E= 0.000018571211 Rises=F Damp=F DIIS: error= 9.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97332415465 IErMin= 1 ErrMin= 9.03D-05 ErrMax= 9.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 2.59D-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=9.67D-06 MaxDP=5.53D-04 DE= 1.86D-05 OVMax= 2.30D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.63D-05 CP: 1.00D+00 E= -2856.97328904266 Delta-E= 0.000035111982 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97332415465 IErMin= 1 ErrMin= 9.03D-05 ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-05 BMatP= 2.59D-05 IDIUse=3 WtCom= 4.38D-01 WtEn= 5.62D-01 Coeff-Com: 0.636D+00 0.364D+00 Coeff-En: 0.708D+00 0.292D+00 Coeff: 0.676D+00 0.324D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.62D-06 MaxDP=7.62D-04 DE= 3.51D-05 OVMax= 1.65D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.48D-06 CP: 1.00D+00 8.37D-01 E= -2856.97334480172 Delta-E= -0.000055759057 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97334480172 IErMin= 3 ErrMin= 1.88D-05 ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-07 BMatP= 2.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D+00 0.796D-01 0.755D+00 Coeff: 0.165D+00 0.796D-01 0.755D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=1.57D-04 DE=-5.58D-05 OVMax= 2.56D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 8.34D-01 9.96D-01 E= -2856.97334452757 Delta-E= 0.000000274147 Rises=F Damp=F DIIS: error= 3.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2856.97334480172 IErMin= 3 ErrMin= 1.88D-05 ErrMax= 3.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 8.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-02-0.881D-02 0.552D+00 0.453D+00 Coeff: 0.390D-02-0.881D-02 0.552D+00 0.453D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=1.07D-04 DE= 2.74D-07 OVMax= 1.71D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.59D-07 CP: 1.00D+00 8.38D-01 1.02D+00 4.82D-01 E= -2856.97334545036 Delta-E= -0.000000922784 Rises=F Damp=F DIIS: error= 3.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97334545036 IErMin= 5 ErrMin= 3.86D-06 ErrMax= 3.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-08 BMatP= 8.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-02-0.695D-02 0.280D+00 0.248D+00 0.481D+00 Coeff: -0.230D-02-0.695D-02 0.280D+00 0.248D+00 0.481D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=1.79D-05 DE=-9.23D-07 OVMax= 3.13D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 8.38D-01 1.02D+00 4.81D-01 5.44D-01 E= -2856.97334546501 Delta-E= -0.000000014652 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97334546501 IErMin= 6 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 1.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-02-0.336D-02 0.120D+00 0.109D+00 0.285D+00 0.491D+00 Coeff: -0.166D-02-0.336D-02 0.120D+00 0.109D+00 0.285D+00 0.491D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.68D-08 MaxDP=5.86D-06 DE=-1.47D-08 OVMax= 1.60D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.05D-08 CP: 1.00D+00 8.38D-01 1.02D+00 4.83D-01 5.68D-01 CP: 6.34D-01 E= -2856.97334546669 Delta-E= -0.000000001683 Rises=F Damp=F DIIS: error= 3.62D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97334546669 IErMin= 7 ErrMin= 3.62D-07 ErrMax= 3.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 1.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.732D-03-0.125D-02 0.416D-01 0.383D-01 0.117D+00 0.291D+00 Coeff-Com: 0.514D+00 Coeff: -0.732D-03-0.125D-02 0.416D-01 0.383D-01 0.117D+00 0.291D+00 Coeff: 0.514D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=1.83D-06 DE=-1.68D-09 OVMax= 4.04D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.23D-08 CP: 1.00D+00 8.38D-01 1.02D+00 4.83D-01 5.80D-01 CP: 6.91D-01 7.23D-01 E= -2856.97334546650 Delta-E= 0.000000000196 Rises=F Damp=F DIIS: error= 9.02D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.97334546669 IErMin= 8 ErrMin= 9.02D-08 ErrMax= 9.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-03-0.160D-03 0.414D-02 0.407D-02 0.204D-01 0.838D-01 Coeff-Com: 0.270D+00 0.618D+00 Coeff: -0.142D-03-0.160D-03 0.414D-02 0.407D-02 0.204D-01 0.838D-01 Coeff: 0.270D+00 0.618D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.81D-09 MaxDP=4.79D-07 DE= 1.96D-10 OVMax= 7.02D-07 SCF Done: E(RB3LYP) = -2856.97334547 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0086 KE= 2.832500956517D+03 PE=-2.224340568852D+04 EE= 8.778232726016D+03 Leave Link 502 at Sat Mar 29 19:28:01 2014, MaxMem= 1048576000 cpu: 1423.6 (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 Sat Mar 29 19:28:01 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 Sat Mar 29 19:28:01 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 Sat Mar 29 19:28:56 2014, MaxMem= 1048576000 cpu: 437.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.11851801D-01-2.62867804D-01-6.75161548D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035673 0.000042668 -0.000167368 2 6 0.000250970 0.000072431 -0.000354124 3 6 -0.000003627 0.000037319 0.000177738 4 6 -0.000039003 -0.000084458 0.000005208 5 6 0.000011373 -0.000047869 -0.000019664 6 1 0.000059619 0.000044427 -0.000006352 7 1 -0.000022546 0.000002269 -0.000008070 8 1 -0.000001653 0.000013615 0.000007477 9 1 -0.000080589 0.000006746 0.000006774 10 8 -0.000123394 -0.000074573 0.000300109 11 8 -0.000394851 0.000116261 0.000257117 12 8 0.000170737 -0.000070755 -0.000217822 13 1 0.000061662 0.000033201 0.000006582 14 8 -0.000023590 -0.000012684 -0.000027684 15 1 -0.000012065 0.000037031 0.000012392 16 6 0.000372269 0.000201956 0.000096519 17 8 -0.000057640 -0.000132596 0.000145960 18 8 -0.000109811 -0.000123586 -0.000056531 19 6 -0.000034447 0.000058961 -0.000085391 20 1 -0.000006901 0.000052850 0.000010246 21 1 -0.000070470 -0.000044508 0.000016174 22 1 0.000023658 -0.000022008 0.000014117 23 6 0.000032756 -0.000059960 -0.000084883 24 6 0.000013639 0.000306624 0.000106743 25 6 -0.000015875 -0.000127776 -0.000101693 26 6 -0.000038996 0.000004573 -0.000125697 27 6 0.000277333 -0.000076445 0.000099085 28 1 0.000063309 -0.000014713 0.000070571 29 1 -0.000007537 0.000004487 -0.000032544 30 1 0.000003120 -0.000116229 0.000033563 31 1 -0.000082653 0.000109441 -0.000005432 32 1 -0.000003741 -0.000082564 0.000003096 33 8 -0.000152165 -0.000018154 0.000039222 34 8 -0.000120368 -0.000274067 -0.000123910 35 8 -0.000003654 -0.000003149 0.000030533 36 1 0.000041789 0.000057020 0.000007127 37 8 -0.000107709 0.000140224 -0.000198761 38 1 -0.000118687 -0.000102747 0.000197827 39 6 0.000298152 -0.000025055 0.000158447 40 8 -0.000050546 0.000007452 -0.000070932 41 8 -0.000130136 0.000024075 -0.000092167 42 6 0.000003907 -0.000003281 0.000004841 43 1 -0.000001452 -0.000011940 0.000018143 44 1 -0.000015320 -0.000001298 -0.000010959 45 1 0.000018698 -0.000013898 -0.000023132 46 6 0.000096987 -0.000082474 -0.000258080 47 6 0.000120121 0.000029764 0.000016646 48 6 0.000042536 0.000003829 -0.000001278 49 6 -0.000112589 -0.000029617 0.000064701 50 6 -0.000009290 0.000330984 0.000069391 51 1 0.000152664 -0.000021828 0.000009763 52 1 -0.000048113 0.000007648 0.000011284 53 1 0.000036430 -0.000014732 -0.000079963 54 1 -0.000056117 -0.000076442 -0.000006366 55 1 0.000019065 -0.000016041 -0.000005706 56 8 -0.000202142 -0.000011264 -0.000082622 57 8 -0.000072813 -0.000152147 -0.000049578 58 8 -0.000013463 0.000026809 -0.000045961 59 1 -0.000104615 0.000051930 0.000001817 60 8 0.000068984 0.000027258 0.000055045 61 1 -0.000118297 -0.000062199 -0.000070461 62 6 -0.000137647 -0.000162445 0.000662526 63 8 0.000113334 -0.000145464 -0.000226469 64 8 0.000082208 0.000121409 -0.000411420 65 6 0.000010672 0.000192544 0.000066108 66 1 -0.000007383 -0.000019900 -0.000044823 67 1 -0.000032221 -0.000039947 0.000028331 68 1 -0.000002985 -0.000038014 0.000022545 69 6 -0.000105674 0.000087860 -0.000030011 70 6 -0.000028743 0.000028739 0.000276093 71 6 -0.000038442 -0.000009619 -0.000057425 72 6 -0.000176922 0.000000434 0.000180765 73 6 0.000087312 0.000054932 -0.000039663 74 1 0.000011768 0.000040821 0.000048478 75 1 -0.000009441 -0.000030202 -0.000031259 76 1 0.000059490 0.000020670 0.000025909 77 1 0.000002298 -0.000032604 0.000021513 78 1 -0.000031199 0.000018839 0.000052269 79 8 -0.000055429 -0.000077040 0.000035988 80 8 0.000090776 0.000242134 0.000027405 81 1 0.000135067 0.000006024 -0.000179427 82 8 0.000012388 -0.000179864 -0.000123686 83 1 0.000068027 -0.000127176 -0.000051204 84 8 0.000296251 0.000018879 0.000073780 85 1 -0.000045776 0.000033812 0.000053182 86 6 0.000041890 -0.000032946 0.000077466 87 8 0.000043494 0.000057356 0.000019862 88 8 -0.000111716 0.000026488 0.000025834 89 1 0.000020014 0.000103487 -0.000143792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662526 RMS 0.000114429 Leave Link 716 at Sat Mar 29 19:28:56 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 0.000665024 RMS 0.000111443 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 = .11144D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 DE= -5.96D-06 DEPred=-2.35D-05 R= 2.54D-01 Trust test= 2.54D-01 RLast= 5.83D-02 DXMaxT set to 1.89D+00 ITU= 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 0 1 0 -1 ITU= 0 0 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00118 0.00244 0.00385 0.00409 0.00450 Eigenvalues --- 0.00496 0.00543 0.00574 0.00657 0.00668 Eigenvalues --- 0.00717 0.00838 0.00878 0.00977 0.01121 Eigenvalues --- 0.01218 0.01276 0.01291 0.01365 0.01383 Eigenvalues --- 0.01433 0.01474 0.01494 0.01534 0.01546 Eigenvalues --- 0.01561 0.01624 0.01742 0.01797 0.01842 Eigenvalues --- 0.01867 0.02011 0.02124 0.02184 0.02239 Eigenvalues --- 0.02325 0.02569 0.02800 0.02978 0.03026 Eigenvalues --- 0.03246 0.03319 0.03597 0.03637 0.03674 Eigenvalues --- 0.03979 0.04207 0.04322 0.04405 0.04411 Eigenvalues --- 0.04500 0.04565 0.04583 0.04623 0.04746 Eigenvalues --- 0.04813 0.04894 0.04939 0.05019 0.05073 Eigenvalues --- 0.05170 0.05233 0.05272 0.05355 0.05459 Eigenvalues --- 0.05494 0.05503 0.05642 0.05853 0.05932 Eigenvalues --- 0.05996 0.06045 0.06190 0.06237 0.06438 Eigenvalues --- 0.06491 0.06641 0.06691 0.06751 0.06888 Eigenvalues --- 0.06955 0.07023 0.07144 0.07175 0.07213 Eigenvalues --- 0.07225 0.07413 0.07508 0.07719 0.08056 Eigenvalues --- 0.08466 0.08526 0.08777 0.08905 0.09413 Eigenvalues --- 0.09593 0.09826 0.10034 0.10223 0.10259 Eigenvalues --- 0.10342 0.10547 0.10694 0.10772 0.10975 Eigenvalues --- 0.11643 0.11811 0.11914 0.12400 0.12746 Eigenvalues --- 0.13361 0.14612 0.15273 0.15608 0.15713 Eigenvalues --- 0.15907 0.15940 0.15979 0.15988 0.15998 Eigenvalues --- 0.16000 0.16002 0.16010 0.16012 0.16018 Eigenvalues --- 0.16021 0.16036 0.16078 0.16173 0.16222 Eigenvalues --- 0.16329 0.16518 0.16665 0.16928 0.17052 Eigenvalues --- 0.17209 0.17450 0.17743 0.18492 0.18751 Eigenvalues --- 0.18979 0.19767 0.19823 0.20237 0.20330 Eigenvalues --- 0.20551 0.20764 0.21015 0.21274 0.21619 Eigenvalues --- 0.22761 0.23276 0.23605 0.23947 0.24323 Eigenvalues --- 0.24823 0.24929 0.25007 0.25035 0.25147 Eigenvalues --- 0.25200 0.25254 0.25627 0.25737 0.25947 Eigenvalues --- 0.26190 0.26468 0.26842 0.27194 0.27468 Eigenvalues --- 0.27527 0.27601 0.27687 0.27963 0.28409 Eigenvalues --- 0.28518 0.28695 0.29488 0.29910 0.30291 Eigenvalues --- 0.30492 0.30534 0.30618 0.30648 0.30703 Eigenvalues --- 0.30738 0.30747 0.30811 0.30880 0.30898 Eigenvalues --- 0.30926 0.31053 0.31130 0.31145 0.31152 Eigenvalues --- 0.31166 0.31381 0.31487 0.31598 0.31674 Eigenvalues --- 0.31729 0.31776 0.31845 0.31890 0.31901 Eigenvalues --- 0.31941 0.31950 0.32009 0.32261 0.32653 Eigenvalues --- 0.33696 0.34634 0.35660 0.36416 0.37471 Eigenvalues --- 0.37953 0.38480 0.39100 0.40001 0.40439 Eigenvalues --- 0.40706 0.40775 0.41020 0.41424 0.41698 Eigenvalues --- 0.41996 0.42088 0.42381 0.43056 0.43341 Eigenvalues --- 0.43388 0.43623 0.43877 0.44297 0.44473 Eigenvalues --- 0.44732 0.45124 0.45459 0.46906 0.47647 Eigenvalues --- 0.50740 0.51469 0.52027 0.52708 0.53152 Eigenvalues --- 0.53217 0.53239 0.53443 0.53760 0.53903 Eigenvalues --- 0.53997 0.54028 0.54128 0.54305 0.54442 Eigenvalues --- 0.54880 0.59886 0.88566 0.89935 0.90869 Eigenvalues --- 0.91700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.19259002D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.06D-05 SmlDif= 1.00D-05 RMS Error= 0.2510560140D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.57037 0.41859 -0.00863 -0.01832 0.03799 Iteration 1 RMS(Cart)= 0.01397510 RMS(Int)= 0.00002264 Iteration 2 RMS(Cart)= 0.00006146 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 ITry= 1 IFail=0 DXMaxC= 7.14D-02 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54111 0.00004 -0.00004 0.00003 -0.00001 2.54110 R2 2.57985 -0.00015 -0.00017 0.00000 -0.00016 2.57969 R3 2.85487 0.00009 0.00007 -0.00018 -0.00011 2.85476 R4 2.89921 -0.00015 -0.00010 0.00025 0.00015 2.89936 R5 2.07205 0.00001 0.00014 -0.00002 0.00011 2.07216 R6 2.72275 0.00021 -0.00015 0.00032 0.00017 2.72292 R7 2.63904 -0.00040 -0.00017 0.00010 -0.00007 2.63896 R8 2.89772 0.00009 0.00015 0.00006 0.00020 2.89792 R9 2.06335 0.00003 0.00014 -0.00004 0.00010 2.06345 R10 2.69057 -0.00010 -0.00019 0.00026 0.00007 2.69064 R11 2.84606 0.00005 -0.00001 -0.00002 -0.00004 2.84602 R12 2.07842 0.00001 0.00001 0.00019 0.00020 2.07861 R13 2.70754 0.00001 0.00015 -0.00032 -0.00017 2.70737 R14 2.05022 0.00000 0.00003 0.00002 0.00004 2.05027 R15 2.70865 -0.00003 -0.00040 0.00069 0.00029 2.70894 R16 1.83914 -0.00002 0.00001 -0.00003 -0.00001 1.83912 R17 1.83337 0.00000 0.00000 -0.00001 -0.00001 1.83336 R18 2.54128 0.00004 0.00003 0.00011 0.00014 2.54143 R19 2.28568 -0.00002 0.00007 0.00001 0.00008 2.28576 R20 2.72395 -0.00003 0.00030 -0.00051 -0.00021 2.72374 R21 2.05780 0.00000 0.00001 0.00024 0.00024 2.05804 R22 2.06207 0.00005 0.00011 0.00002 0.00012 2.06219 R23 2.06716 -0.00002 -0.00006 0.00024 0.00018 2.06734 R24 2.89181 0.00013 0.00015 -0.00026 -0.00011 2.89170 R25 2.08346 0.00009 0.00010 0.00014 0.00024 2.08370 R26 2.69814 0.00001 -0.00007 0.00022 0.00016 2.69830 R27 2.88510 -0.00003 0.00001 -0.00014 -0.00014 2.88497 R28 2.90962 -0.00010 -0.00003 -0.00025 -0.00028 2.90934 R29 2.06481 -0.00003 0.00016 -0.00008 0.00008 2.06489 R30 2.65348 0.00007 0.00012 -0.00024 -0.00012 2.65336 R31 2.70542 -0.00007 -0.00039 0.00064 0.00025 2.70567 R32 2.91815 -0.00004 -0.00020 0.00017 -0.00002 2.91813 R33 2.06771 0.00003 0.00009 0.00006 0.00015 2.06786 R34 2.67734 0.00007 0.00005 -0.00006 0.00000 2.67734 R35 2.92071 -0.00028 -0.00022 0.00017 -0.00005 2.92066 R36 2.07545 0.00006 0.00010 0.00010 0.00020 2.07565 R37 2.65612 0.00017 0.00024 -0.00034 -0.00009 2.65603 R38 2.05927 -0.00002 0.00011 -0.00008 0.00003 2.05930 R39 2.71741 -0.00003 0.00016 -0.00034 -0.00018 2.71723 R40 1.83673 0.00001 -0.00001 0.00002 0.00001 1.83674 R41 1.84917 -0.00008 -0.00009 0.00012 0.00003 1.84920 R42 2.52361 0.00005 -0.00002 0.00022 0.00020 2.52380 R43 2.29745 0.00007 0.00010 -0.00002 0.00009 2.29754 R44 2.72247 0.00003 -0.00004 0.00004 0.00000 2.72247 R45 2.06526 0.00002 0.00007 0.00001 0.00008 2.06533 R46 2.06485 0.00002 0.00006 0.00002 0.00008 2.06493 R47 2.05891 0.00003 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2.53070 -0.00013 0.00022 -0.00044 -0.00022 2.53048 R67 2.29085 0.00038 0.00002 0.00026 0.00029 2.29114 R68 2.73729 0.00008 0.00002 -0.00001 0.00001 2.73729 R69 2.06363 0.00003 0.00009 -0.00003 0.00007 2.06369 R70 2.06338 0.00002 0.00009 0.00000 0.00010 2.06347 R71 2.05931 0.00000 0.00007 0.00000 0.00007 2.05938 R72 2.92428 -0.00011 0.00012 -0.00040 -0.00028 2.92400 R73 2.07144 0.00004 0.00009 0.00008 0.00017 2.07161 R74 2.70465 -0.00012 -0.00006 -0.00001 -0.00008 2.70457 R75 2.92210 -0.00012 -0.00002 -0.00032 -0.00035 2.92175 R76 2.91759 -0.00028 0.00006 -0.00073 -0.00067 2.91692 R77 2.07115 -0.00003 0.00011 -0.00008 0.00003 2.07118 R78 2.75596 -0.00014 0.00010 -0.00014 -0.00005 2.75591 R79 2.59347 0.00036 -0.00009 0.00059 0.00050 2.59397 R80 2.90748 0.00016 -0.00003 0.00012 0.00009 2.90757 R81 2.07697 0.00002 0.00009 0.00005 0.00014 2.07711 R82 2.68969 -0.00024 -0.00030 0.00007 -0.00022 2.68947 R83 2.90228 0.00018 0.00022 -0.00026 -0.00004 2.90223 R84 2.07132 0.00006 0.00008 0.00016 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0.00010 -1.17514 D158 0.88475 0.00000 -0.00051 0.00085 0.00035 0.88510 D159 -1.16920 0.00003 -0.00046 0.00089 0.00043 -1.16877 D160 0.91858 -0.00001 -0.00038 0.00030 -0.00009 0.91849 D161 2.97858 -0.00002 -0.00050 0.00066 0.00016 2.97873 D162 1.08232 -0.00006 -0.00043 0.00055 0.00011 1.08243 D163 -3.07772 0.00008 -0.00014 0.00004 -0.00010 -3.07782 D164 -1.01343 -0.00004 -0.00037 0.00005 -0.00032 -1.01375 D165 -2.43966 -0.00003 0.00126 0.00065 0.00190 -2.43776 D166 -0.36623 0.00006 0.00063 0.00162 0.00225 -0.36398 D167 1.74809 0.00006 0.00103 0.00103 0.00206 1.75015 D168 1.75913 0.00001 0.00128 0.00111 0.00238 1.76152 D169 -2.45062 0.00009 0.00065 0.00208 0.00273 -2.44789 D170 -0.33630 0.00009 0.00105 0.00149 0.00254 -0.33376 D171 -0.34763 0.00001 0.00136 0.00064 0.00200 -0.34563 D172 1.72580 0.00009 0.00074 0.00161 0.00235 1.72815 D173 -2.44306 0.00009 0.00114 0.00102 0.00216 -2.44090 D174 2.21368 0.00009 -0.00154 0.00687 0.00533 2.21900 D175 0.08215 0.00008 -0.00158 0.00693 0.00535 0.08750 D176 -2.01922 0.00009 -0.00162 0.00689 0.00527 -2.01395 D177 2.75004 -0.00001 0.00076 -0.00114 -0.00038 2.74966 D178 -1.45280 -0.00016 0.00035 -0.00118 -0.00083 -1.45364 D179 0.67026 0.00009 0.00065 -0.00043 0.00021 0.67048 D180 -3.08705 0.00005 0.00114 -0.00087 0.00027 -3.08679 D181 0.04393 0.00018 0.00282 0.00002 0.00284 0.04676 D182 -1.00947 0.00005 -0.00272 0.00647 0.00375 -1.00573 D183 1.10392 0.00004 -0.00267 0.00633 0.00365 1.10758 D184 -3.09737 0.00000 -0.00269 0.00617 0.00348 -3.09388 D185 -2.58533 0.00019 0.00043 0.00136 0.00179 -2.58354 D186 1.57802 -0.00014 0.00031 0.00045 0.00076 1.57878 D187 -0.50797 -0.00001 0.00045 0.00079 0.00124 -0.50673 D188 1.67762 0.00018 0.00055 0.00112 0.00167 1.67929 D189 -0.44221 -0.00015 0.00043 0.00021 0.00063 -0.44158 D190 -2.52821 -0.00002 0.00057 0.00055 0.00112 -2.52709 D191 -0.52893 0.00024 0.00056 0.00155 0.00212 -0.52681 D192 -2.64876 -0.00009 0.00044 0.00064 0.00108 -2.64768 D193 1.54843 0.00004 0.00059 0.00098 0.00157 1.55000 D194 -0.67134 0.00007 -0.00116 0.00070 -0.00046 -0.67179 D195 -2.72222 0.00002 -0.00128 0.00075 -0.00053 -2.72275 D196 1.56304 -0.00001 -0.00096 -0.00004 -0.00100 1.56204 D197 2.45700 -0.00005 -0.00324 -0.00152 -0.00476 2.45225 D198 -0.71566 0.00003 0.00104 -0.00188 -0.00085 -0.71651 D199 -1.75708 -0.00006 -0.00287 -0.00191 -0.00478 -1.76187 D200 1.35344 0.00002 0.00140 -0.00228 -0.00087 1.35257 D201 0.22155 -0.00015 -0.00320 -0.00148 -0.00468 0.21687 D202 -2.95112 -0.00006 0.00107 -0.00184 -0.00077 -2.95188 D203 1.60457 -0.00004 0.00007 0.00258 0.00265 1.60722 D204 -0.49079 -0.00005 0.00017 0.00183 0.00200 -0.48879 D205 -2.56371 0.00000 0.00012 0.00206 0.00218 -2.56153 D206 -0.46009 -0.00001 0.00031 0.00272 0.00303 -0.45707 D207 -2.55546 -0.00002 0.00042 0.00196 0.00238 -2.55308 D208 1.65481 0.00004 0.00036 0.00220 0.00256 1.65736 D209 -2.56267 -0.00004 0.00013 0.00255 0.00268 -2.55999 D210 1.62515 -0.00005 0.00024 0.00179 0.00203 1.62718 D211 -0.44777 0.00000 0.00019 0.00203 0.00221 -0.44556 D212 1.16848 -0.00003 0.00093 -0.00242 -0.00149 1.16698 D213 -0.92072 0.00005 0.00127 -0.00221 -0.00095 -0.92167 D214 -2.96000 0.00004 0.00130 -0.00245 -0.00114 -2.96114 D215 0.56663 -0.00001 -0.00113 0.00233 0.00119 0.56782 D216 2.70135 -0.00002 -0.00116 0.00204 0.00088 2.70223 D217 -1.54645 0.00004 -0.00119 0.00204 0.00085 -1.54561 D218 -0.60854 -0.00004 -0.00115 -0.00195 -0.00310 -0.61164 D219 1.42181 -0.00010 -0.00125 -0.00271 -0.00396 1.41786 D220 -2.85420 -0.00020 -0.00129 -0.00345 -0.00474 -2.85894 D221 1.47825 0.00005 -0.00123 -0.00125 -0.00248 1.47577 D222 -2.77458 -0.00001 -0.00132 -0.00201 -0.00333 -2.77792 D223 -0.76741 -0.00012 -0.00137 -0.00275 -0.00411 -0.77152 D224 -2.69220 0.00016 -0.00109 -0.00061 -0.00170 -2.69390 D225 -0.66185 0.00011 -0.00119 -0.00136 -0.00255 -0.66440 D226 1.34532 0.00000 -0.00124 -0.00210 -0.00334 1.34199 D227 -2.98503 -0.00002 -0.00059 0.01463 0.01403 -2.97100 D228 -0.85910 0.00005 -0.00086 0.01424 0.01338 -0.84572 D229 1.24452 0.00006 -0.00071 0.01492 0.01422 1.25873 D230 -1.00364 0.00017 0.00130 -0.00023 0.00107 -1.00257 D231 1.08230 0.00000 0.00085 0.00020 0.00106 1.08336 D232 -3.11989 -0.00006 0.00090 -0.00065 0.00025 -3.11964 D233 -3.03136 0.00019 0.00154 0.00011 0.00166 -3.02970 D234 -0.94542 0.00002 0.00110 0.00054 0.00164 -0.94378 D235 1.13557 -0.00004 0.00114 -0.00031 0.00083 1.13641 D236 1.21000 0.00024 0.00160 0.00055 0.00216 1.21216 D237 -2.98724 0.00007 0.00115 0.00098 0.00214 -2.98510 D238 -0.90625 0.00001 0.00120 0.00013 0.00133 -0.90492 D239 1.09885 0.00001 -0.00120 0.00275 0.00155 1.10040 D240 -1.11036 0.00001 -0.00114 0.00166 0.00052 -1.10984 D241 3.11776 0.00000 -0.00123 0.00227 0.00104 3.11880 D242 -0.01223 -0.00007 0.00096 -0.00051 0.00045 -0.01178 D243 -3.12305 -0.00015 -0.00328 -0.00014 -0.00341 -3.12646 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.071389 0.001800 NO RMS Displacement 0.013982 0.001200 NO Predicted change in Energy=-1.570250D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:28:57 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 -7.212402 0.001975 0.966463 2 6 0 -5.559526 0.284747 -0.718138 3 6 0 -6.316846 1.551895 -1.136235 4 6 0 -7.824003 1.273246 -1.086290 5 6 0 -8.157549 0.596397 0.217096 6 1 0 -6.023862 1.819172 -2.153604 7 1 0 -8.352123 2.235957 -1.150938 8 1 0 -9.174688 0.603787 0.594587 9 1 0 -5.853136 -0.573589 -1.334138 10 8 0 -5.885925 -0.041348 0.646906 11 8 0 -4.195100 0.554104 -0.844415 12 8 0 -5.959792 2.653196 -0.307426 13 1 0 -6.344332 2.503463 0.573975 14 8 0 -8.120243 0.466607 -2.232653 15 1 0 -8.995227 0.068434 -2.101911 16 6 0 -7.554026 -0.624665 2.297909 17 8 0 -6.965232 -1.784366 2.640077 18 8 0 -8.340103 -0.092141 3.047287 19 6 0 -6.361244 -2.655988 1.663895 20 1 0 -5.324974 -2.382771 1.470062 21 1 0 -6.414508 -3.653240 2.103793 22 1 0 -6.917990 -2.644957 0.722235 23 6 0 -2.266992 -0.908808 -0.608229 24 6 0 -0.777313 0.841349 -1.237455 25 6 0 -1.610676 1.912644 -0.510770 26 6 0 -2.471708 1.297523 0.613872 27 6 0 -3.228230 0.056021 0.089409 28 1 0 -1.569595 -1.303948 0.148960 29 1 0 -2.282296 2.358011 -1.251032 30 1 0 -1.807506 0.977740 1.428140 31 1 0 -3.721451 -0.445165 0.921916 32 1 0 -0.330391 1.246853 -2.148390 33 8 0 -1.531158 -0.268655 -1.651106 34 8 0 0.267182 0.470504 -0.331087 35 8 0 -0.775610 2.962136 -0.054135 36 1 0 -0.093343 2.550833 0.502683 37 8 0 -3.360734 2.228234 1.178559 38 1 0 -4.034847 2.436994 0.500650 39 6 0 -2.989244 -2.119513 -1.194088 40 8 0 -2.293866 -2.698515 -2.176366 41 8 0 -4.048196 -2.537259 -0.767134 42 6 0 -2.890758 -3.877247 -2.750684 43 1 0 -3.012136 -4.652354 -1.989784 44 1 0 -3.866685 -3.637687 -3.179872 45 1 0 -2.197811 -4.201958 -3.526307 46 6 0 2.653209 0.504439 -0.734283 47 6 0 3.640923 -0.888693 0.907791 48 6 0 2.906539 -2.034370 0.161703 49 6 0 1.446483 -1.645777 -0.093492 50 6 0 1.348587 -0.299123 -0.884061 51 1 0 3.399261 0.080330 -1.415921 52 1 0 2.917445 -2.912051 0.821684 53 1 0 0.974761 -2.438433 -0.686500 54 1 0 1.159106 -0.493958 -1.941027 55 1 0 3.526975 -0.998135 1.988915 56 8 0 3.107765 0.401631 0.616462 57 8 0 4.999026 -0.944835 0.540518 58 8 0 3.499062 -2.335795 -1.086766 59 1 0 4.405701 -2.636022 -0.897781 60 8 0 0.803392 -1.558191 1.172031 61 1 0 0.382317 -0.681629 1.199408 62 6 0 2.427431 1.949042 -1.154915 63 8 0 2.642866 2.840700 -0.179390 64 8 0 2.075355 2.224625 -2.281880 65 6 0 2.365004 4.216473 -0.537485 66 1 0 2.963432 4.510470 -1.402380 67 1 0 1.302330 4.323768 -0.764530 68 1 0 2.637935 4.799908 0.341566 69 6 0 7.309243 -1.321098 1.148053 70 6 0 7.538550 0.529074 -0.395084 71 6 0 6.644072 1.480017 0.428456 72 6 0 6.194094 0.828813 1.747850 73 6 0 5.963573 -0.677915 1.559962 74 1 0 7.829562 -1.629293 2.062409 75 1 0 5.757409 1.726820 -0.172434 76 1 0 7.022581 0.941702 2.456772 77 1 0 5.622344 -1.122077 2.502304 78 1 0 6.926724 -0.053786 -1.093084 79 8 0 8.202644 -0.405673 0.506056 80 8 0 8.503756 1.186973 -1.116033 81 1 0 8.756393 1.971254 -0.593058 82 8 0 7.400670 2.657485 0.686605 83 1 0 6.900003 3.183800 1.331029 84 8 0 5.103362 1.526365 2.317949 85 1 0 4.346152 1.465323 1.699703 86 6 0 7.137597 -2.592171 0.284679 87 8 0 8.033858 -2.683792 -0.707090 88 8 0 6.299846 -3.439049 0.494466 89 1 0 8.599889 -1.881610 -0.648735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1288459 0.0230163 0.0216833 Leave Link 202 at Sat Mar 29 19:28:57 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7775.6782872147 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 Sat Mar 29 19:28:57 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 698 699 699 699 699 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:28:59 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 Sat Mar 29 19:28:59 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= 0.000824 0.000807 -0.000726 Rot= 1.000000 0.000092 -0.000012 -0.000014 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= -2856.86923782267 Leave Link 401 at Sat Mar 29 19:29:05 2014, MaxMem= 1048576000 cpu: 43.2 (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= -2856.97276764784 DIIS: error= 3.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97276764784 IErMin= 1 ErrMin= 3.36D-04 ErrMax= 3.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-04 BMatP= 3.50D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.396 Goal= None Shift= 0.000 RMSDP=4.18D-05 MaxDP=1.80D-03 OVMax= 2.55D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.18D-05 CP: 1.00D+00 E= -2856.97335888707 Delta-E= -0.000591239230 Rises=F Damp=F DIIS: error= 4.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97335888707 IErMin= 2 ErrMin= 4.50D-05 ErrMax= 4.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-06 BMatP= 3.50D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-01 0.105D+01 Coeff: -0.510D-01 0.105D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.38D-06 MaxDP=4.64D-04 DE=-5.91D-04 OVMax= 7.47D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.97334199557 Delta-E= 0.000016891501 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97334199557 IErMin= 1 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 2.13D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.38D-06 MaxDP=4.64D-04 DE= 1.69D-05 OVMax= 1.64D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.49D-05 CP: 1.00D+00 E= -2856.97331824508 Delta-E= 0.000023750492 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2856.97334199557 IErMin= 1 ErrMin= 1.03D-04 ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-05 BMatP= 2.13D-05 IDIUse=3 WtCom= 4.09D-01 WtEn= 5.91D-01 Coeff-Com: 0.627D+00 0.373D+00 Coeff-En: 0.693D+00 0.307D+00 Coeff: 0.666D+00 0.334D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.24D-06 MaxDP=8.27D-04 DE= 2.38D-05 OVMax= 1.19D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.58D-06 CP: 1.00D+00 8.78D-01 E= -2856.97335870837 Delta-E= -0.000040463297 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97335870837 IErMin= 3 ErrMin= 2.31D-05 ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-07 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D+00 0.775D-01 0.800D+00 Coeff: 0.123D+00 0.775D-01 0.800D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=1.75D-04 DE=-4.05D-05 OVMax= 2.17D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.91D-06 CP: 1.00D+00 8.81D-01 9.92D-01 E= -2856.97335836405 Delta-E= 0.000000344327 Rises=F Damp=F DIIS: error= 3.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2856.97335870837 IErMin= 3 ErrMin= 2.31D-05 ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 5.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-02 0.191D-02 0.576D+00 0.424D+00 Coeff: -0.182D-02 0.191D-02 0.576D+00 0.424D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.10D-04 DE= 3.44D-07 OVMax= 1.34D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.39D-07 CP: 1.00D+00 8.85D-01 1.01D+00 4.52D-01 E= -2856.97335914921 Delta-E= -0.000000785160 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97335914921 IErMin= 5 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-09 BMatP= 5.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-02-0.206D-03 0.294D+00 0.225D+00 0.484D+00 Coeff: -0.300D-02-0.206D-03 0.294D+00 0.225D+00 0.484D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=9.71D-06 DE=-7.85D-07 OVMax= 1.27D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.44D-08 CP: 1.00D+00 8.85D-01 1.01D+00 4.47D-01 5.97D-01 E= -2856.97335915565 Delta-E= -0.000000006441 Rises=F Damp=F DIIS: error= 9.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97335915565 IErMin= 6 ErrMin= 9.96D-07 ErrMax= 9.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 8.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-02-0.283D-03 0.125D+00 0.970D-01 0.299D+00 0.481D+00 Coeff: -0.165D-02-0.283D-03 0.125D+00 0.970D-01 0.299D+00 0.481D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.99D-08 MaxDP=3.68D-06 DE=-6.44D-09 OVMax= 6.79D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.17D-08 CP: 1.00D+00 8.85D-01 1.01D+00 4.47D-01 6.26D-01 CP: 7.25D-01 E= -2856.97335915651 Delta-E= -0.000000000860 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97335915651 IErMin= 7 ErrMin= 3.02D-07 ErrMax= 3.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-03-0.139D-03 0.359D-01 0.284D-01 0.115D+00 0.286D+00 Coeff-Com: 0.536D+00 Coeff: -0.595D-03-0.139D-03 0.359D-01 0.284D-01 0.115D+00 0.286D+00 Coeff: 0.536D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=1.56D-06 DE=-8.60D-10 OVMax= 1.94D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.00D-08 CP: 1.00D+00 8.85D-01 1.01D+00 4.48D-01 6.39D-01 CP: 7.61D-01 7.23D-01 E= -2856.97335915630 Delta-E= 0.000000000204 Rises=F Damp=F DIIS: error= 9.69D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2856.97335915651 IErMin= 8 ErrMin= 9.69D-08 ErrMax= 9.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.765D-04-0.316D-04 0.118D-02 0.118D-02 0.188D-01 0.863D-01 Coeff-Com: 0.297D+00 0.595D+00 Coeff: -0.765D-04-0.316D-04 0.118D-02 0.118D-02 0.188D-01 0.863D-01 Coeff: 0.297D+00 0.595D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.08D-09 MaxDP=4.17D-07 DE= 2.04D-10 OVMax= 5.30D-07 SCF Done: E(RB3LYP) = -2856.97335916 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0086 KE= 2.832498135351D+03 PE=-2.224336359133D+04 EE= 8.778213809608D+03 Leave Link 502 at Sat Mar 29 19:32:02 2014, MaxMem= 1048576000 cpu: 1414.1 (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 Sat Mar 29 19:32:03 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 Sat Mar 29 19:32:03 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 19:32:58 2014, MaxMem= 1048576000 cpu: 439.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.26563447D-01-2.71768641D-01-6.53158798D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143650 0.000127638 -0.000081804 2 6 0.000292980 0.000072660 -0.000310988 3 6 0.000043910 0.000041007 0.000069563 4 6 -0.000023446 -0.000001326 0.000012643 5 6 -0.000000165 -0.000051824 -0.000010793 6 1 0.000032104 -0.000021507 0.000002863 7 1 0.000029091 -0.000018222 -0.000003149 8 1 0.000018236 0.000001901 0.000012295 9 1 -0.000046189 0.000045126 -0.000004918 10 8 -0.000124491 -0.000002224 0.000223262 11 8 -0.000414724 0.000030883 0.000206281 12 8 0.000028878 -0.000053719 -0.000069851 13 1 0.000009279 0.000006915 0.000026908 14 8 0.000012044 -0.000046547 -0.000046208 15 1 -0.000018165 0.000027039 0.000017292 16 6 0.000004865 0.000073297 0.000005891 17 8 0.000007920 -0.000022788 0.000155740 18 8 0.000056403 -0.000098174 -0.000039450 19 6 -0.000016312 -0.000045900 -0.000168068 20 1 -0.000062924 0.000001987 0.000041354 21 1 -0.000041157 -0.000006406 0.000009014 22 1 0.000058039 -0.000040252 0.000074569 23 6 0.000082661 -0.000090252 0.000036580 24 6 0.000080334 0.000154313 0.000279015 25 6 -0.000031534 -0.000047131 -0.000126321 26 6 -0.000028056 -0.000042627 -0.000095098 27 6 0.000148242 -0.000001535 0.000061751 28 1 -0.000027512 -0.000010157 -0.000057592 29 1 0.000011833 -0.000001666 0.000030321 30 1 -0.000042521 -0.000049098 0.000010265 31 1 -0.000056872 0.000074196 -0.000026705 32 1 -0.000008159 -0.000097904 0.000011064 33 8 -0.000193766 -0.000082061 -0.000047074 34 8 -0.000018417 -0.000001772 -0.000221618 35 8 0.000008103 -0.000001275 0.000037689 36 1 -0.000011138 -0.000003712 0.000058478 37 8 -0.000058820 0.000114484 -0.000087269 38 1 0.000001440 -0.000067145 0.000055102 39 6 -0.000002981 0.000112826 -0.000168031 40 8 -0.000007235 -0.000020559 0.000081951 41 8 0.000019190 -0.000042661 0.000023222 42 6 0.000004016 -0.000003813 -0.000005073 43 1 0.000000612 0.000002531 -0.000007781 44 1 0.000008955 -0.000005374 0.000003062 45 1 -0.000010531 -0.000010144 0.000006451 46 6 0.000068478 -0.000041576 -0.000165971 47 6 0.000026400 0.000077723 0.000017719 48 6 0.000031272 -0.000017096 0.000024588 49 6 -0.000092277 -0.000164373 -0.000045126 50 6 0.000002525 0.000169312 0.000064089 51 1 0.000051746 0.000039713 0.000071077 52 1 -0.000023642 0.000030676 -0.000003189 53 1 0.000066533 0.000025391 -0.000033344 54 1 -0.000045761 0.000005305 0.000006118 55 1 0.000002979 -0.000031670 -0.000034129 56 8 0.000006822 -0.000024009 0.000054975 57 8 -0.000073930 0.000042809 -0.000021209 58 8 0.000039923 0.000030243 0.000017128 59 1 0.000009104 -0.000004108 -0.000013041 60 8 0.000052389 -0.000050243 0.000176820 61 1 -0.000049208 0.000099249 -0.000048983 62 6 0.000101898 -0.000090595 0.000174077 63 8 -0.000020690 -0.000087083 -0.000042745 64 8 -0.000018458 0.000032569 -0.000145230 65 6 0.000041826 0.000203676 0.000032111 66 1 -0.000028777 -0.000016059 -0.000004725 67 1 0.000003708 -0.000010271 -0.000019097 68 1 -0.000004550 -0.000036809 -0.000010095 69 6 0.000125040 -0.000059750 0.000065258 70 6 -0.000017064 0.000039345 0.000142423 71 6 0.000032967 0.000033594 -0.000090015 72 6 -0.000084548 0.000082816 0.000114780 73 6 -0.000062314 -0.000038894 -0.000064046 74 1 -0.000005092 0.000057909 -0.000018324 75 1 -0.000013037 -0.000019908 0.000037985 76 1 0.000009251 0.000007974 -0.000012390 77 1 0.000002268 0.000025621 -0.000001818 78 1 0.000054862 0.000024727 -0.000030950 79 8 0.000042903 0.000005721 0.000001110 80 8 -0.000024078 -0.000054539 -0.000053629 81 1 -0.000029579 -0.000077987 -0.000040113 82 8 -0.000152762 -0.000028848 0.000142421 83 1 0.000067568 0.000004818 -0.000071424 84 8 0.000043486 -0.000074381 -0.000079536 85 1 0.000042404 0.000005992 0.000014298 86 6 -0.000213516 0.000081410 -0.000261925 87 8 0.000002920 -0.000046699 0.000051355 88 8 0.000109558 -0.000062236 0.000111484 89 1 0.000062783 0.000011514 0.000016397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414724 RMS 0.000080073 Leave Link 716 at Sat Mar 29 19:32:58 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 0.000401724 RMS 0.000055466 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 = .55466D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 DE= -1.37D-05 DEPred=-1.57D-05 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 3.1759D+00 1.2568D-01 Trust test= 8.72D-01 RLast= 4.19D-02 DXMaxT set to 1.89D+00 ITU= 1 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 0 1 0 ITU= -1 0 0 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00130 0.00256 0.00389 0.00400 0.00448 Eigenvalues --- 0.00495 0.00550 0.00576 0.00652 0.00682 Eigenvalues --- 0.00736 0.00853 0.00882 0.00975 0.01166 Eigenvalues --- 0.01218 0.01276 0.01293 0.01363 0.01382 Eigenvalues --- 0.01439 0.01473 0.01481 0.01536 0.01546 Eigenvalues --- 0.01561 0.01630 0.01744 0.01802 0.01847 Eigenvalues --- 0.01864 0.02011 0.02153 0.02237 0.02258 Eigenvalues --- 0.02331 0.02584 0.02821 0.02966 0.03028 Eigenvalues --- 0.03231 0.03328 0.03595 0.03640 0.03769 Eigenvalues --- 0.03987 0.04290 0.04325 0.04402 0.04432 Eigenvalues --- 0.04502 0.04568 0.04620 0.04662 0.04768 Eigenvalues --- 0.04811 0.04894 0.04956 0.05016 0.05082 Eigenvalues --- 0.05171 0.05175 0.05290 0.05359 0.05458 Eigenvalues --- 0.05495 0.05522 0.05640 0.05875 0.05944 Eigenvalues --- 0.06003 0.06051 0.06183 0.06243 0.06448 Eigenvalues --- 0.06508 0.06631 0.06695 0.06752 0.06896 Eigenvalues --- 0.06957 0.07038 0.07140 0.07187 0.07212 Eigenvalues --- 0.07221 0.07420 0.07508 0.07734 0.08178 Eigenvalues --- 0.08464 0.08576 0.08775 0.08849 0.09485 Eigenvalues --- 0.09593 0.09886 0.10047 0.10204 0.10239 Eigenvalues --- 0.10341 0.10539 0.10695 0.10771 0.11010 Eigenvalues --- 0.11694 0.11843 0.12183 0.12417 0.12808 Eigenvalues --- 0.13372 0.14640 0.15343 0.15643 0.15792 Eigenvalues --- 0.15907 0.15956 0.15982 0.15988 0.15998 Eigenvalues --- 0.16000 0.16003 0.16005 0.16017 0.16018 Eigenvalues --- 0.16022 0.16038 0.16074 0.16185 0.16268 Eigenvalues --- 0.16333 0.16580 0.16689 0.16927 0.17050 Eigenvalues --- 0.17194 0.17445 0.17768 0.18509 0.18852 Eigenvalues --- 0.19246 0.19714 0.19844 0.20237 0.20352 Eigenvalues --- 0.20491 0.20770 0.21060 0.21619 0.21681 Eigenvalues --- 0.22788 0.23205 0.23634 0.23931 0.24333 Eigenvalues --- 0.24821 0.24907 0.25007 0.25036 0.25147 Eigenvalues --- 0.25181 0.25251 0.25627 0.25678 0.26003 Eigenvalues --- 0.26442 0.26600 0.26862 0.27138 0.27477 Eigenvalues --- 0.27544 0.27578 0.27646 0.27969 0.28376 Eigenvalues --- 0.28524 0.28712 0.29515 0.30095 0.30306 Eigenvalues --- 0.30523 0.30540 0.30643 0.30696 0.30734 Eigenvalues --- 0.30744 0.30755 0.30812 0.30879 0.30898 Eigenvalues --- 0.30924 0.31039 0.31116 0.31143 0.31149 Eigenvalues --- 0.31230 0.31369 0.31502 0.31607 0.31669 Eigenvalues --- 0.31739 0.31777 0.31847 0.31898 0.31918 Eigenvalues --- 0.31941 0.31950 0.32021 0.32265 0.32654 Eigenvalues --- 0.33696 0.34391 0.35519 0.36253 0.37491 Eigenvalues --- 0.38006 0.38407 0.39090 0.40053 0.40634 Eigenvalues --- 0.40761 0.40844 0.41138 0.41511 0.41706 Eigenvalues --- 0.42005 0.42088 0.42381 0.43119 0.43311 Eigenvalues --- 0.43413 0.43754 0.43865 0.44364 0.44432 Eigenvalues --- 0.44766 0.45092 0.45835 0.46506 0.48305 Eigenvalues --- 0.50963 0.51739 0.52126 0.52745 0.53147 Eigenvalues --- 0.53218 0.53362 0.53452 0.53881 0.53989 Eigenvalues --- 0.54007 0.54120 0.54272 0.54326 0.54432 Eigenvalues --- 0.54874 0.59918 0.88564 0.89934 0.90669 Eigenvalues --- 0.91571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.98121130D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.36D-05 SmlDif= 1.00D-05 RMS Error= 0.1282381072D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.79836 0.10727 0.04850 0.02114 0.02472 Iteration 1 RMS(Cart)= 0.00513616 RMS(Int)= 0.00000548 Iteration 2 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 ITry= 1 IFail=0 DXMaxC= 2.97D-02 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54110 0.00001 -0.00001 -0.00004 -0.00005 2.54105 R2 2.57969 -0.00015 -0.00002 -0.00024 -0.00026 2.57943 R3 2.85476 0.00012 0.00005 0.00012 0.00017 2.85493 R4 2.89936 -0.00014 -0.00007 -0.00016 -0.00023 2.89913 R5 2.07216 -0.00002 -0.00001 -0.00003 -0.00004 2.07213 R6 2.72292 0.00017 -0.00007 0.00054 0.00047 2.72339 R7 2.63896 -0.00040 -0.00002 -0.00078 -0.00080 2.63816 R8 2.89792 -0.00002 -0.00001 0.00007 0.00006 2.89798 R9 2.06345 0.00000 0.00001 -0.00003 -0.00002 2.06343 R10 2.69064 -0.00005 -0.00008 0.00000 -0.00009 2.69055 R11 2.84602 0.00003 0.00001 0.00002 0.00003 2.84605 R12 2.07861 -0.00003 -0.00005 -0.00001 -0.00006 2.07856 R13 2.70737 0.00004 0.00009 -0.00006 0.00003 2.70740 R14 2.05027 -0.00001 -0.00001 -0.00002 -0.00003 2.05024 R15 2.70894 -0.00005 -0.00016 0.00029 0.00013 2.70907 R16 1.83912 0.00002 0.00002 0.00002 0.00004 1.83916 R17 1.83336 0.00001 0.00000 0.00001 0.00001 1.83337 R18 2.54143 0.00010 -0.00003 0.00021 0.00018 2.54161 R19 2.28576 -0.00010 -0.00001 -0.00009 -0.00009 2.28567 R20 2.72374 0.00006 0.00014 -0.00007 0.00007 2.72380 R21 2.05804 -0.00007 -0.00006 -0.00002 -0.00008 2.05797 R22 2.06219 0.00001 0.00000 0.00000 0.00000 2.06219 R23 2.06734 -0.00009 -0.00006 -0.00008 -0.00014 2.06720 R24 2.89170 0.00006 0.00013 -0.00014 -0.00001 2.89169 R25 2.08370 -0.00005 -0.00004 -0.00009 -0.00013 2.08358 R26 2.69830 -0.00005 -0.00007 0.00002 -0.00005 2.69825 R27 2.88497 -0.00001 0.00004 -0.00011 -0.00007 2.88490 R28 2.90934 -0.00001 0.00002 -0.00021 -0.00018 2.90916 R29 2.06489 -0.00005 0.00002 -0.00015 -0.00013 2.06476 R30 2.65336 0.00019 0.00006 0.00030 0.00036 2.65373 R31 2.70567 -0.00004 -0.00018 0.00006 -0.00013 2.70555 R32 2.91813 -0.00001 -0.00004 0.00012 0.00008 2.91820 R33 2.06786 -0.00003 -0.00002 -0.00006 -0.00008 2.06778 R34 2.67734 0.00003 0.00002 0.00002 0.00004 2.67738 R35 2.92066 -0.00012 -0.00006 -0.00020 -0.00026 2.92039 R36 2.07565 0.00000 -0.00002 0.00003 0.00002 2.07567 R37 2.65603 0.00005 0.00010 -0.00008 0.00003 2.65606 R38 2.05930 -0.00003 0.00000 -0.00006 -0.00006 2.05924 R39 2.71723 0.00004 0.00010 -0.00021 -0.00012 2.71711 R40 1.83674 0.00003 0.00000 0.00003 0.00003 1.83677 R41 1.84920 -0.00005 -0.00003 -0.00001 -0.00005 1.84916 R42 2.52380 -0.00004 -0.00006 0.00007 0.00001 2.52381 R43 2.29754 0.00001 0.00001 -0.00001 0.00000 2.29754 R44 2.72247 0.00001 -0.00001 0.00002 0.00002 2.72249 R45 2.06533 -0.00001 0.00000 -0.00003 -0.00003 2.06530 R46 2.06493 -0.00001 -0.00001 -0.00003 -0.00004 2.06490 R47 2.05902 -0.00001 0.00000 -0.00002 -0.00003 2.05900 R48 2.90931 0.00017 0.00009 0.00009 0.00018 2.90949 R49 2.07103 -0.00002 -0.00004 0.00000 -0.00005 2.07099 R50 2.70019 0.00004 0.00000 0.00015 0.00014 2.70034 R51 2.87511 -0.00001 0.00006 -0.00020 -0.00014 2.87497 R52 2.93276 -0.00007 0.00008 -0.00016 -0.00008 2.93267 R53 2.06473 -0.00003 -0.00001 -0.00006 -0.00008 2.06465 R54 2.69514 -0.00005 0.00011 -0.00027 -0.00016 2.69498 R55 2.66075 -0.00007 -0.00014 0.00011 -0.00003 2.66072 R56 2.89560 0.00001 0.00004 0.00003 0.00007 2.89567 R57 2.07528 -0.00003 0.00000 -0.00010 -0.00009 2.07518 R58 2.67289 0.00001 -0.00007 0.00012 0.00005 2.67294 R59 2.95672 0.00010 -0.00002 0.00046 0.00044 2.95716 R60 2.07223 -0.00003 -0.00006 -0.00001 -0.00007 2.07216 R61 2.68766 0.00012 0.00024 -0.00023 0.00001 2.68767 R62 2.06235 0.00000 0.00000 0.00000 -0.00001 2.06234 R63 2.69964 -0.00003 -0.00003 0.00003 0.00000 2.69965 R64 1.83979 0.00001 0.00004 -0.00009 -0.00005 1.83974 R65 1.83840 0.00011 0.00010 -0.00003 0.00007 1.83847 R66 2.53048 0.00001 0.00011 -0.00028 -0.00017 2.53031 R67 2.29114 0.00015 -0.00005 0.00023 0.00018 2.29131 R68 2.73729 0.00013 0.00002 0.00018 0.00020 2.73749 R69 2.06369 -0.00002 0.00001 -0.00005 -0.00005 2.06365 R70 2.06347 0.00000 0.00000 -0.00003 -0.00003 2.06344 R71 2.05938 -0.00003 -0.00001 -0.00009 -0.00009 2.05929 R72 2.92400 0.00007 0.00008 -0.00006 0.00002 2.92402 R73 2.07161 -0.00003 -0.00002 -0.00008 -0.00010 2.07152 R74 2.70457 -0.00003 -0.00001 -0.00001 -0.00002 2.70455 R75 2.92175 0.00006 0.00006 0.00001 0.00007 2.92182 R76 2.91692 0.00006 0.00010 -0.00028 -0.00018 2.91674 R77 2.07118 -0.00002 0.00001 -0.00013 -0.00012 2.07105 R78 2.75591 0.00000 0.00004 -0.00020 -0.00016 2.75575 R79 2.59397 -0.00005 -0.00010 0.00028 0.00018 2.59415 R80 2.90757 -0.00004 -0.00003 0.00015 0.00012 2.90769 R81 2.07711 -0.00002 0.00000 -0.00002 -0.00003 2.07708 R82 2.68947 -0.00005 -0.00010 -0.00007 -0.00017 2.68930 R83 2.90223 -0.00004 0.00008 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1.72806 D173 -2.44090 0.00000 -0.00013 -0.00004 -0.00016 -2.44107 D174 2.21900 0.00002 -0.00172 0.00262 0.00089 2.21990 D175 0.08750 0.00002 -0.00169 0.00280 0.00111 0.08861 D176 -2.01395 0.00001 -0.00174 0.00261 0.00087 -2.01308 D177 2.74966 0.00000 0.00030 -0.00070 -0.00040 2.74926 D178 -1.45364 0.00002 0.00034 -0.00101 -0.00067 -1.45431 D179 0.67048 -0.00003 0.00016 -0.00082 -0.00066 0.66982 D180 -3.08679 -0.00004 0.00029 0.00046 0.00075 -3.08603 D181 0.04676 -0.00001 0.00018 -0.00044 -0.00026 0.04650 D182 -1.00573 0.00002 -0.00172 0.00263 0.00091 -1.00482 D183 1.10758 -0.00001 -0.00170 0.00242 0.00072 1.10830 D184 -3.09388 0.00000 -0.00166 0.00233 0.00067 -3.09321 D185 -2.58354 -0.00008 0.00015 -0.00243 -0.00228 -2.58582 D186 1.57878 -0.00001 0.00029 -0.00223 -0.00194 1.57684 D187 -0.50673 -0.00001 0.00023 -0.00219 -0.00195 -0.50868 D188 1.67929 -0.00008 0.00024 -0.00247 -0.00223 1.67706 D189 -0.44158 -0.00001 0.00038 -0.00226 -0.00188 -0.44346 D190 -2.52709 -0.00001 0.00033 -0.00222 -0.00190 -2.52899 D191 -0.52681 -0.00007 0.00013 -0.00210 -0.00197 -0.52878 D192 -2.64768 0.00000 0.00027 -0.00190 -0.00163 -2.64930 D193 1.55000 0.00000 0.00022 -0.00186 -0.00164 1.54836 D194 -0.67179 -0.00001 -0.00056 0.00185 0.00130 -0.67050 D195 -2.72275 0.00000 -0.00052 0.00182 0.00130 -2.72145 D196 1.56204 0.00000 -0.00039 0.00135 0.00097 1.56301 D197 2.45225 0.00006 0.00065 -0.00121 -0.00055 2.45169 D198 -0.71651 -0.00007 0.00034 -0.00325 -0.00292 -0.71943 D199 -1.76187 0.00006 0.00072 -0.00112 -0.00039 -1.76226 D200 1.35257 -0.00007 0.00041 -0.00316 -0.00276 1.34981 D201 0.21687 0.00006 0.00062 -0.00090 -0.00028 0.21659 D202 -2.95188 -0.00007 0.00030 -0.00295 -0.00265 -2.95453 D203 1.60722 0.00001 -0.00024 -0.00163 -0.00187 1.60535 D204 -0.48879 0.00003 -0.00010 -0.00157 -0.00167 -0.49046 D205 -2.56153 -0.00001 -0.00014 -0.00192 -0.00205 -2.56359 D206 -0.45707 -0.00002 -0.00022 -0.00146 -0.00168 -0.45875 D207 -2.55308 0.00001 -0.00008 -0.00140 -0.00148 -2.55456 D208 1.65736 -0.00003 -0.00012 -0.00175 -0.00186 1.65550 D209 -2.55999 -0.00004 -0.00022 -0.00217 -0.00238 -2.56237 D210 1.62718 -0.00001 -0.00008 -0.00211 -0.00218 1.62500 D211 -0.44556 -0.00005 -0.00012 -0.00245 -0.00257 -0.44813 D212 1.16698 0.00002 0.00051 0.00014 0.00065 1.16763 D213 -0.92167 -0.00001 0.00056 0.00031 0.00087 -0.92080 D214 -2.96114 0.00013 0.00058 0.00096 0.00155 -2.95959 D215 0.56782 0.00002 -0.00053 0.00188 0.00135 0.56917 D216 2.70223 0.00003 -0.00051 0.00163 0.00112 2.70335 D217 -1.54561 -0.00005 -0.00052 0.00132 0.00080 -1.54481 D218 -0.61164 -0.00001 0.00007 0.00089 0.00096 -0.61068 D219 1.41786 0.00000 0.00026 0.00055 0.00081 1.41867 D220 -2.85894 0.00002 0.00042 0.00069 0.00111 -2.85783 D221 1.47577 -0.00002 -0.00006 0.00101 0.00096 1.47673 D222 -2.77792 0.00000 0.00014 0.00067 0.00081 -2.77710 D223 -0.77152 0.00001 0.00030 0.00081 0.00111 -0.77042 D224 -2.69390 -0.00005 -0.00012 0.00133 0.00121 -2.69270 D225 -0.66440 -0.00003 0.00007 0.00099 0.00106 -0.66334 D226 1.34199 -0.00001 0.00023 0.00112 0.00136 1.34334 D227 -2.97100 0.00000 -0.00222 -0.00091 -0.00313 -2.97412 D228 -0.84572 0.00001 -0.00217 -0.00120 -0.00336 -0.84908 D229 1.25873 -0.00004 -0.00225 -0.00116 -0.00341 1.25532 D230 -1.00257 0.00000 -0.00006 0.00100 0.00094 -1.00163 D231 1.08336 0.00003 -0.00010 0.00092 0.00082 1.08418 D232 -3.11964 0.00002 0.00007 0.00078 0.00085 -3.11879 D233 -3.02970 -0.00001 -0.00015 0.00127 0.00112 -3.02858 D234 -0.94378 0.00002 -0.00019 0.00119 0.00100 -0.94278 D235 1.13641 0.00002 -0.00002 0.00105 0.00103 1.13744 D236 1.21216 -0.00003 -0.00027 0.00104 0.00077 1.21292 D237 -2.98510 0.00000 -0.00032 0.00096 0.00064 -2.98446 D238 -0.90492 -0.00001 -0.00014 0.00082 0.00068 -0.90424 D239 1.10040 -0.00004 -0.00083 0.00065 -0.00017 1.10023 D240 -1.10984 0.00003 -0.00055 0.00084 0.00029 -1.10955 D241 3.11880 -0.00001 -0.00072 0.00073 0.00001 3.11881 D242 -0.01178 -0.00003 -0.00015 -0.00091 -0.00106 -0.01284 D243 -3.12646 0.00010 0.00017 0.00112 0.00129 -3.12518 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.029709 0.001800 NO RMS Displacement 0.005136 0.001200 NO Predicted change in Energy=-4.092664D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:32:59 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 -7.212300 0.001559 0.965457 2 6 0 -5.559592 0.285558 -0.719201 3 6 0 -6.316077 1.553524 -1.135875 4 6 0 -7.823482 1.276135 -1.085430 5 6 0 -8.157110 0.597891 0.217227 6 1 0 -6.023314 1.821155 -2.153203 7 1 0 -8.350613 2.239450 -1.148590 8 1 0 -9.174125 0.605531 0.595005 9 1 0 -5.853665 -0.571823 -1.336276 10 8 0 -5.886030 -0.042244 0.645687 11 8 0 -4.195428 0.554631 -0.844199 12 8 0 -5.957276 2.653946 -0.306731 13 1 0 -6.341446 2.504377 0.574881 14 8 0 -8.121187 0.471291 -2.232694 15 1 0 -8.996834 0.074500 -2.102142 16 6 0 -7.554206 -0.627283 2.295897 17 8 0 -6.969553 -1.790235 2.634482 18 8 0 -8.336958 -0.093624 3.047862 19 6 0 -6.372692 -2.663071 1.654954 20 1 0 -5.335546 -2.394899 1.459005 21 1 0 -6.430229 -3.660873 2.093064 22 1 0 -6.931724 -2.647503 0.714801 23 6 0 -2.268047 -0.909209 -0.607587 24 6 0 -0.776728 0.841237 -1.233559 25 6 0 -1.610254 1.912070 -0.506585 26 6 0 -2.473326 1.296259 0.616172 27 6 0 -3.229482 0.055401 0.090073 28 1 0 -1.571740 -1.305714 0.149795 29 1 0 -2.280427 2.358956 -1.247179 30 1 0 -1.810499 0.975295 1.431107 31 1 0 -3.724142 -0.445946 0.921588 32 1 0 -0.329389 1.247016 -2.144084 33 8 0 -1.531029 -0.268043 -1.648969 34 8 0 0.267734 0.469712 -0.327539 35 8 0 -0.775128 2.960278 -0.047050 36 1 0 -0.094665 2.547887 0.511196 37 8 0 -3.362795 2.226895 1.180318 38 1 0 -4.037013 2.435116 0.502382 39 6 0 -2.990367 -2.118694 -1.195786 40 8 0 -2.292814 -2.698721 -2.175923 41 8 0 -4.050864 -2.535310 -0.771572 42 6 0 -2.889334 -3.876999 -2.751580 43 1 0 -3.013897 -4.651647 -1.990752 44 1 0 -3.863679 -3.636528 -3.183795 45 1 0 -2.194475 -4.202868 -3.524982 46 6 0 2.654348 0.504063 -0.731626 47 6 0 3.642828 -0.887699 0.910915 48 6 0 2.908307 -2.033905 0.165866 49 6 0 1.448012 -1.645781 -0.088901 50 6 0 1.349461 -0.299440 -0.880380 51 1 0 3.400493 0.079254 -1.412686 52 1 0 2.919614 -2.911213 0.826254 53 1 0 0.976494 -2.438935 -0.681339 54 1 0 1.159421 -0.495127 -1.937085 55 1 0 3.529862 -0.996811 1.992133 56 8 0 3.109000 0.402178 0.619237 57 8 0 5.000588 -0.943646 0.542412 58 8 0 3.500367 -2.335636 -1.082780 59 1 0 4.407017 -2.635943 -0.894108 60 8 0 0.805719 -1.557122 1.176960 61 1 0 0.383925 -0.680830 1.203144 62 6 0 2.429712 1.948460 -1.153304 63 8 0 2.645643 2.840637 -0.178483 64 8 0 2.077012 2.223404 -2.280331 65 6 0 2.368037 4.216499 -0.536859 66 1 0 2.965527 4.509771 -1.402618 67 1 0 1.305159 4.324045 -0.762760 68 1 0 2.642165 4.800042 0.341688 69 6 0 7.311566 -1.318155 1.148543 70 6 0 7.535601 0.527256 -0.400451 71 6 0 6.643650 1.480590 0.422882 72 6 0 6.196357 0.832534 1.744809 73 6 0 5.966047 -0.674623 1.560444 74 1 0 7.833850 -1.622373 2.063051 75 1 0 5.755621 1.726491 -0.176333 76 1 0 7.026222 0.947256 2.451820 77 1 0 5.625887 -1.116855 2.504054 78 1 0 6.921521 -0.058091 -1.094274 79 8 0 8.202902 -0.404289 0.501496 80 8 0 8.498001 1.182430 -1.127784 81 1 0 8.753645 1.968267 -0.608741 82 8 0 7.401738 2.657936 0.676694 83 1 0 6.901762 3.187583 1.318826 84 8 0 5.106492 1.530977 2.315231 85 1 0 4.348193 1.468219 1.698539 86 6 0 7.139244 -2.592437 0.289983 87 8 0 8.033355 -2.686625 -0.703452 88 8 0 6.304271 -3.440424 0.506209 89 1 0 8.598141 -1.883184 -0.649828 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1288567 0.0230122 0.0216776 Leave Link 202 at Sat Mar 29 19:32:59 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 7775.3219069533 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 Sat Mar 29 19:32:59 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= 698 699 699 699 699 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:33:01 2014, MaxMem= 1048576000 cpu: 20.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 29 19:33:01 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= 0.000499 -0.000066 0.000502 Rot= 1.000000 0.000057 0.000000 -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= -2856.86936572393 Leave Link 401 at Sat Mar 29 19:33:07 2014, MaxMem= 1048576000 cpu: 43.5 (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= -2856.97325011198 DIIS: error= 1.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97325011198 IErMin= 1 ErrMin= 1.71D-04 ErrMax= 1.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-05 BMatP= 7.89D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.396 Goal= None Shift= 0.000 RMSDP=2.77D-05 MaxDP=1.39D-03 OVMax= 1.55D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.77D-05 CP: 1.00D+00 E= -2856.97336404259 Delta-E= -0.000113930608 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97336404259 IErMin= 2 ErrMin= 2.26D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 7.89D-05 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= 0.204 Goal= None Shift= 0.000 RMSDP=3.32D-06 MaxDP=1.83D-04 DE=-1.14D-04 OVMax= 5.30D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2856.97335543426 Delta-E= 0.000008608327 Rises=F Damp=F DIIS: error= 6.89D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97335543426 IErMin= 1 ErrMin= 6.89D-05 ErrMax= 6.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-06 BMatP= 8.90D-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=3.32D-06 MaxDP=1.83D-04 DE= 8.61D-06 OVMax= 1.09D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -2856.97335748100 Delta-E= -0.000002046741 Rises=F Damp=F DIIS: error= 5.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97335748100 IErMin= 2 ErrMin= 5.66D-05 ErrMax= 5.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-06 BMatP= 8.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D+00 0.534D+00 Coeff: 0.466D+00 0.534D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.63D-06 MaxDP=5.00D-04 DE=-2.05D-06 OVMax= 1.25D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.58D-06 CP: 1.00D+00 9.68D-01 E= -2856.97336123944 Delta-E= -0.000003758434 Rises=F Damp=F DIIS: error= 3.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97336123944 IErMin= 3 ErrMin= 3.48D-05 ErrMax= 3.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-06 BMatP= 7.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-01 0.370D+00 0.619D+00 Coeff: 0.105D-01 0.370D+00 0.619D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=2.41D-04 DE=-3.76D-06 OVMax= 6.12D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.77D-07 CP: 1.00D+00 9.88D-01 6.39D-01 E= -2856.97336321283 Delta-E= -0.000001973391 Rises=F Damp=F DIIS: error= 8.85D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97336321283 IErMin= 4 ErrMin= 8.85D-06 ErrMax= 8.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 2.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-02 0.231D+00 0.409D+00 0.365D+00 Coeff: -0.526D-02 0.231D+00 0.409D+00 0.365D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.89D-07 MaxDP=4.11D-05 DE=-1.97D-06 OVMax= 1.03D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 9.89D-01 6.47D-01 4.04D-01 E= -2856.97336335707 Delta-E= -0.000000144246 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97336335707 IErMin= 5 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-02 0.105D+00 0.188D+00 0.188D+00 0.522D+00 Coeff: -0.302D-02 0.105D+00 0.188D+00 0.188D+00 0.522D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.64D-08 MaxDP=7.75D-06 DE=-1.44D-07 OVMax= 1.23D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.53D-08 CP: 1.00D+00 9.89D-01 6.47D-01 4.07D-01 7.57D-01 E= -2856.97336335851 Delta-E= -0.000000001439 Rises=F Damp=F DIIS: error= 5.79D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97336335851 IErMin= 6 ErrMin= 5.79D-07 ErrMax= 5.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-10 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.342D-01 0.611D-01 0.668D-01 0.323D+00 0.516D+00 Coeff: -0.117D-02 0.342D-01 0.611D-01 0.668D-01 0.323D+00 0.516D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=3.07D-06 DE=-1.44D-09 OVMax= 4.84D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.95D-08 CP: 1.00D+00 9.89D-01 6.46D-01 4.12D-01 8.04D-01 CP: 7.40D-01 E= -2856.97336335882 Delta-E= -0.000000000309 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97336335882 IErMin= 7 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-11 BMatP= 4.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-03 0.473D-02 0.864D-02 0.120D-01 0.118D+00 0.312D+00 Coeff-Com: 0.545D+00 Coeff: -0.248D-03 0.473D-02 0.864D-02 0.120D-01 0.118D+00 0.312D+00 Coeff: 0.545D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.99D-09 MaxDP=9.38D-07 DE=-3.09D-10 OVMax= 1.79D-06 SCF Done: E(RB3LYP) = -2856.97336336 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0086 KE= 2.832499300722D+03 PE=-2.224265546632D+04 EE= 8.777860895282D+03 Leave Link 502 at Sat Mar 29 19:35:46 2014, MaxMem= 1048576000 cpu: 1270.5 (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 Sat Mar 29 19:35:47 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 Sat Mar 29 19:35:47 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 Sat Mar 29 19:36:42 2014, MaxMem= 1048576000 cpu: 438.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.36392705D-01-2.67233895D-01-6.61923307D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105300 0.000056153 -0.000039259 2 6 0.000185347 0.000029315 -0.000139750 3 6 0.000007285 0.000004621 0.000045119 4 6 -0.000017793 0.000041315 0.000032546 5 6 -0.000006844 -0.000042969 -0.000017177 6 1 0.000020520 -0.000019372 -0.000013464 7 1 0.000007020 -0.000002847 -0.000003926 8 1 -0.000000335 0.000006246 0.000003714 9 1 -0.000027973 0.000017752 0.000000778 10 8 -0.000177591 -0.000084341 0.000133388 11 8 -0.000155384 0.000013434 0.000081234 12 8 -0.000035992 -0.000017017 0.000001075 13 1 -0.000020728 -0.000003385 0.000011806 14 8 0.000022011 -0.000043118 -0.000026044 15 1 -0.000011804 0.000020288 0.000006360 16 6 -0.000000483 0.000062741 0.000015762 17 8 -0.000001103 0.000005949 0.000069393 18 8 0.000015903 -0.000044035 -0.000005667 19 6 -0.000004776 -0.000006781 -0.000107995 20 1 0.000003266 0.000038824 0.000026540 21 1 -0.000009468 -0.000010129 0.000002750 22 1 -0.000000986 0.000011813 0.000026471 23 6 0.000041283 0.000014572 0.000013055 24 6 0.000122917 0.000105897 0.000103902 25 6 -0.000017158 -0.000038391 -0.000010574 26 6 -0.000006586 -0.000057112 -0.000068349 27 6 0.000057694 -0.000003208 0.000019984 28 1 0.000031786 -0.000011030 -0.000019538 29 1 -0.000001348 0.000011634 0.000024632 30 1 -0.000015978 -0.000012844 0.000021491 31 1 0.000002046 0.000031510 -0.000013518 32 1 -0.000007873 -0.000035153 -0.000019400 33 8 -0.000069609 -0.000087475 0.000019683 34 8 -0.000044881 -0.000024039 -0.000107841 35 8 0.000017127 0.000031614 0.000001237 36 1 -0.000015941 0.000001218 0.000010757 37 8 0.000001584 0.000072663 -0.000019052 38 1 0.000025225 -0.000038305 -0.000019929 39 6 0.000030074 0.000040420 -0.000076778 40 8 -0.000021717 0.000002539 0.000062253 41 8 0.000007495 -0.000052241 -0.000017347 42 6 0.000002943 -0.000000024 -0.000006993 43 1 0.000000806 -0.000003847 0.000003517 44 1 -0.000001299 0.000001672 -0.000000917 45 1 0.000000185 -0.000005588 0.000000065 46 6 0.000077832 0.000000696 -0.000076795 47 6 0.000019699 0.000052843 -0.000009801 48 6 -0.000007166 0.000021016 0.000012727 49 6 -0.000010498 -0.000049723 -0.000027876 50 6 -0.000008389 0.000052114 0.000000293 51 1 0.000002958 -0.000001815 0.000032580 52 1 -0.000009524 -0.000000584 -0.000000438 53 1 0.000005817 0.000011078 -0.000020483 54 1 -0.000015787 0.000009328 -0.000007426 55 1 -0.000001873 -0.000008871 -0.000007677 56 8 -0.000001271 -0.000008531 0.000057300 57 8 -0.000031214 -0.000067789 -0.000015244 58 8 0.000030598 -0.000031788 0.000004642 59 1 -0.000016004 0.000013398 -0.000017179 60 8 0.000040263 -0.000061067 0.000098309 61 1 -0.000072047 0.000059554 -0.000029574 62 6 -0.000158795 -0.000025882 0.000064613 63 8 0.000046994 -0.000028012 -0.000006524 64 8 0.000050352 0.000010924 -0.000053262 65 6 0.000018560 0.000075003 0.000001358 66 1 -0.000012235 -0.000004997 -0.000005156 67 1 -0.000015641 -0.000015018 -0.000004588 68 1 0.000003777 -0.000014089 0.000002488 69 6 0.000023331 -0.000015507 -0.000023113 70 6 -0.000009877 -0.000003841 0.000024192 71 6 0.000114746 0.000055214 -0.000037135 72 6 -0.000063827 0.000050305 0.000073810 73 6 -0.000002253 0.000000526 0.000001174 74 1 -0.000013880 0.000006533 -0.000005194 75 1 0.000005454 -0.000002269 0.000008923 76 1 -0.000003307 0.000019654 -0.000008254 77 1 -0.000003276 -0.000004505 -0.000005806 78 1 0.000005502 0.000010767 -0.000035178 79 8 0.000038072 0.000050575 -0.000003122 80 8 -0.000030592 -0.000035046 -0.000004164 81 1 -0.000059476 -0.000058782 0.000019998 82 8 -0.000090310 0.000011954 0.000059986 83 1 0.000036259 0.000010155 -0.000035535 84 8 0.000042014 -0.000051958 -0.000036711 85 1 0.000019863 0.000001057 0.000003197 86 6 -0.000008432 -0.000032530 -0.000003346 87 8 -0.000025708 -0.000001166 -0.000034091 88 8 0.000011126 0.000036641 0.000019448 89 1 0.000043997 -0.000014508 0.000024639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185347 RMS 0.000042987 Leave Link 716 at Sat Mar 29 19:36:42 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 0.000218191 RMS 0.000029594 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 = .29594D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 DE= -4.20D-06 DEPred=-4.09D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 3.1759D+00 5.7041D-02 Trust test= 1.03D+00 RLast= 1.90D-02 DXMaxT set to 1.89D+00 ITU= 1 1 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 -1 0 0 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00129 0.00256 0.00349 0.00414 0.00450 Eigenvalues --- 0.00493 0.00564 0.00586 0.00657 0.00685 Eigenvalues --- 0.00735 0.00834 0.00884 0.00969 0.01148 Eigenvalues --- 0.01233 0.01276 0.01292 0.01351 0.01381 Eigenvalues --- 0.01422 0.01455 0.01510 0.01539 0.01545 Eigenvalues --- 0.01560 0.01598 0.01740 0.01822 0.01846 Eigenvalues --- 0.01889 0.02011 0.02177 0.02239 0.02328 Eigenvalues --- 0.02432 0.02625 0.02820 0.02964 0.03029 Eigenvalues --- 0.03198 0.03357 0.03608 0.03643 0.03773 Eigenvalues --- 0.03957 0.04291 0.04314 0.04411 0.04463 Eigenvalues --- 0.04502 0.04568 0.04613 0.04662 0.04771 Eigenvalues --- 0.04862 0.04933 0.04957 0.05000 0.05071 Eigenvalues --- 0.05153 0.05201 0.05299 0.05362 0.05456 Eigenvalues --- 0.05492 0.05564 0.05649 0.05848 0.05941 Eigenvalues --- 0.06010 0.06063 0.06209 0.06225 0.06404 Eigenvalues --- 0.06506 0.06634 0.06685 0.06753 0.06897 Eigenvalues --- 0.06956 0.07057 0.07137 0.07177 0.07211 Eigenvalues --- 0.07233 0.07379 0.07525 0.07731 0.08454 Eigenvalues --- 0.08471 0.08636 0.08778 0.08816 0.09508 Eigenvalues --- 0.09596 0.09887 0.10001 0.10191 0.10236 Eigenvalues --- 0.10341 0.10540 0.10694 0.10761 0.10988 Eigenvalues --- 0.11684 0.11848 0.12080 0.12411 0.12803 Eigenvalues --- 0.13373 0.14678 0.15379 0.15700 0.15789 Eigenvalues --- 0.15896 0.15942 0.15972 0.15986 0.15992 Eigenvalues --- 0.15998 0.16000 0.16010 0.16013 0.16018 Eigenvalues --- 0.16025 0.16041 0.16124 0.16201 0.16272 Eigenvalues --- 0.16385 0.16567 0.16702 0.16953 0.17049 Eigenvalues --- 0.17322 0.17532 0.17767 0.18699 0.18827 Eigenvalues --- 0.19282 0.19814 0.19867 0.20250 0.20347 Eigenvalues --- 0.20579 0.20775 0.21516 0.21649 0.22354 Eigenvalues --- 0.22823 0.23200 0.23655 0.23887 0.24564 Eigenvalues --- 0.24820 0.24970 0.25019 0.25052 0.25101 Eigenvalues --- 0.25183 0.25303 0.25580 0.25662 0.25959 Eigenvalues --- 0.26301 0.26504 0.26827 0.27075 0.27463 Eigenvalues --- 0.27546 0.27591 0.27686 0.28024 0.28289 Eigenvalues --- 0.28727 0.28826 0.29549 0.30164 0.30446 Eigenvalues --- 0.30528 0.30638 0.30661 0.30701 0.30731 Eigenvalues --- 0.30751 0.30799 0.30834 0.30862 0.30895 Eigenvalues --- 0.30931 0.31022 0.31115 0.31143 0.31149 Eigenvalues --- 0.31257 0.31354 0.31542 0.31625 0.31688 Eigenvalues --- 0.31756 0.31776 0.31855 0.31905 0.31941 Eigenvalues --- 0.31948 0.31980 0.32114 0.32405 0.32738 Eigenvalues --- 0.33302 0.33696 0.35146 0.36194 0.37510 Eigenvalues --- 0.38216 0.38669 0.39603 0.40074 0.40618 Eigenvalues --- 0.40763 0.40846 0.41173 0.41510 0.41691 Eigenvalues --- 0.41946 0.42085 0.42346 0.43128 0.43367 Eigenvalues --- 0.43532 0.43783 0.44012 0.44242 0.44577 Eigenvalues --- 0.44836 0.44878 0.45357 0.47766 0.48203 Eigenvalues --- 0.50989 0.51959 0.52304 0.52726 0.53208 Eigenvalues --- 0.53228 0.53308 0.53475 0.53876 0.53938 Eigenvalues --- 0.54035 0.54068 0.54209 0.54354 0.54430 Eigenvalues --- 0.54879 0.60336 0.88567 0.89919 0.90612 Eigenvalues --- 0.91435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-9.70558513D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.40D-05 SmlDif= 1.00D-05 RMS Error= 0.8383915095D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.01075 0.04783 -0.04285 -0.04204 0.02630 Iteration 1 RMS(Cart)= 0.00243234 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 ITry= 1 IFail=0 DXMaxC= 1.19D-02 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54105 -0.00001 0.00000 0.00001 0.00001 2.54106 R2 2.57943 -0.00010 -0.00001 -0.00025 -0.00027 2.57917 R3 2.85493 -0.00001 0.00000 0.00005 0.00005 2.85498 R4 2.89913 -0.00001 0.00000 -0.00009 -0.00008 2.89905 R5 2.07213 -0.00001 -0.00001 0.00001 0.00000 2.07213 R6 2.72339 0.00012 0.00004 0.00054 0.00058 2.72397 R7 2.63816 -0.00005 -0.00002 -0.00046 -0.00048 2.63768 R8 2.89798 -0.00001 0.00002 -0.00005 -0.00003 2.89794 R9 2.06343 0.00001 0.00000 0.00008 0.00008 2.06351 R10 2.69055 -0.00002 -0.00002 -0.00005 -0.00007 2.69049 R11 2.84605 -0.00001 0.00000 -0.00004 -0.00004 2.84602 R12 2.07856 -0.00001 0.00000 0.00003 0.00003 2.07859 R13 2.70740 0.00003 0.00000 0.00002 0.00003 2.70743 R14 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R15 2.70907 0.00003 0.00002 0.00024 0.00027 2.70934 R16 1.83916 0.00002 0.00000 0.00004 0.00004 1.83920 R17 1.83337 0.00000 0.00000 0.00000 0.00000 1.83337 R18 2.54161 -0.00004 0.00000 0.00011 0.00011 2.54171 R19 2.28567 -0.00003 0.00000 -0.00003 -0.00003 2.28564 R20 2.72380 0.00001 -0.00001 0.00003 0.00002 2.72382 R21 2.05797 0.00001 0.00000 0.00002 0.00003 2.05799 R22 2.06219 0.00001 0.00000 0.00008 0.00008 2.06227 R23 2.06720 -0.00002 0.00000 -0.00006 -0.00006 2.06714 R24 2.89169 0.00009 0.00002 0.00015 0.00017 2.89186 R25 2.08358 0.00001 0.00000 0.00003 0.00004 2.08361 R26 2.69825 -0.00004 0.00000 -0.00009 -0.00010 2.69816 R27 2.88490 0.00002 0.00000 -0.00002 -0.00003 2.88487 R28 2.90916 -0.00001 -0.00003 -0.00018 -0.00021 2.90895 R29 2.06476 0.00000 0.00000 0.00003 0.00003 2.06479 R30 2.65373 0.00005 0.00000 0.00023 0.00023 2.65395 R31 2.70555 -0.00011 0.00000 -0.00025 -0.00025 2.70530 R32 2.91820 -0.00003 0.00000 0.00002 0.00002 2.91823 R33 2.06778 -0.00001 0.00000 0.00000 0.00000 2.06778 R34 2.67738 0.00003 0.00000 0.00005 0.00005 2.67743 R35 2.92039 -0.00004 -0.00001 -0.00005 -0.00006 2.92033 R36 2.07567 0.00001 0.00000 0.00009 0.00010 2.07577 R37 2.65606 -0.00001 0.00001 -0.00005 -0.00004 2.65602 R38 2.05924 -0.00003 -0.00001 -0.00003 -0.00004 2.05920 R39 2.71711 -0.00004 -0.00001 -0.00020 -0.00020 2.71691 R40 1.83677 -0.00001 0.00000 0.00000 0.00000 1.83677 R41 1.84916 -0.00001 0.00000 0.00000 -0.00001 1.84915 R42 2.52381 -0.00005 0.00000 -0.00001 -0.00001 2.52380 R43 2.29754 0.00000 0.00001 0.00003 0.00003 2.29757 R44 2.72249 0.00001 0.00001 0.00001 0.00002 2.72251 R45 2.06530 0.00000 0.00000 0.00003 0.00003 2.06533 R46 2.06490 0.00000 0.00000 0.00002 0.00002 2.06492 R47 2.05900 0.00000 0.00000 0.00004 0.00004 2.05903 R48 2.90949 0.00001 0.00001 -0.00003 -0.00002 2.90947 R49 2.07099 -0.00002 0.00001 -0.00002 -0.00002 2.07097 R50 2.70034 0.00004 0.00001 0.00015 0.00015 2.70049 R51 2.87497 0.00001 -0.00001 -0.00010 -0.00011 2.87486 R52 2.93267 0.00001 0.00002 -0.00005 -0.00004 2.93264 R53 2.06465 -0.00001 0.00000 0.00001 0.00001 2.06466 R54 2.69498 0.00000 -0.00001 -0.00008 -0.00009 2.69489 R55 2.66072 0.00000 0.00000 0.00006 0.00006 2.66078 R56 2.89567 0.00001 0.00000 0.00007 0.00006 2.89573 R57 2.07518 0.00000 0.00000 0.00001 0.00000 2.07519 R58 2.67294 0.00002 0.00000 0.00009 0.00008 2.67302 R59 2.95716 0.00004 0.00001 0.00036 0.00037 2.95752 R60 2.07216 0.00000 0.00000 0.00006 0.00006 2.07222 R61 2.68767 0.00008 0.00000 0.00003 0.00003 2.68770 R62 2.06234 0.00001 0.00000 0.00007 0.00007 2.06242 R63 2.69965 0.00004 0.00001 0.00013 0.00014 2.69979 R64 1.83974 -0.00002 -0.00001 -0.00007 -0.00008 1.83966 R65 1.83847 0.00008 0.00000 0.00012 0.00011 1.83858 R66 2.53031 0.00001 -0.00001 -0.00011 -0.00013 2.53019 R67 2.29131 0.00004 0.00001 0.00017 0.00018 2.29150 R68 2.73749 0.00004 0.00001 0.00016 0.00017 2.73766 R69 2.06365 0.00000 0.00000 -0.00001 -0.00001 2.06364 R70 2.06344 0.00001 0.00000 0.00005 0.00006 2.06350 R71 2.05929 0.00000 0.00000 0.00000 -0.00001 2.05929 R72 2.92402 0.00002 -0.00002 0.00005 0.00003 2.92405 R73 2.07152 -0.00001 0.00000 -0.00002 -0.00002 2.07149 R74 2.70455 0.00001 -0.00001 0.00002 0.00001 2.70457 R75 2.92182 0.00000 -0.00002 0.00003 0.00001 2.92183 R76 2.91674 0.00001 -0.00004 -0.00016 -0.00020 2.91654 R77 2.07105 0.00001 -0.00001 0.00001 0.00001 2.07106 R78 2.75575 0.00000 -0.00001 -0.00012 -0.00012 2.75562 R79 2.59415 -0.00012 0.00004 -0.00012 -0.00007 2.59407 R80 2.90769 0.00001 -0.00001 0.00021 0.00020 2.90788 R81 2.07708 -0.00001 0.00000 -0.00002 -0.00002 2.07707 R82 2.68930 -0.00001 -0.00004 0.00001 -0.00003 2.68927 R83 2.90216 0.00003 0.00001 0.00011 0.00012 2.90228 R84 2.07156 -0.00001 0.00001 0.00002 0.00003 2.07159 R85 2.67315 -0.00009 0.00000 -0.00024 -0.00025 2.67291 R86 2.07154 0.00000 0.00000 0.00003 0.00003 2.07157 R87 1.84410 -0.00005 0.00000 -0.00012 -0.00013 1.84398 R88 1.83492 -0.00004 0.00000 -0.00014 -0.00014 1.83478 R89 1.85084 -0.00002 0.00000 -0.00006 -0.00006 1.85077 R90 2.53196 0.00002 0.00001 0.00002 0.00003 2.53200 R91 2.28572 -0.00003 -0.00001 0.00001 0.00000 2.28572 R92 1.85864 0.00001 0.00000 0.00006 0.00006 1.85871 A1 2.17315 0.00004 0.00002 0.00017 0.00019 2.17334 A2 2.11251 0.00003 0.00002 0.00005 0.00006 2.11257 A3 1.99637 -0.00007 -0.00003 -0.00017 -0.00020 1.99617 A4 1.94030 -0.00002 -0.00001 -0.00024 -0.00024 1.94006 A5 1.91084 -0.00005 0.00002 -0.00019 -0.00017 1.91067 A6 1.87362 -0.00001 -0.00002 -0.00004 -0.00007 1.87355 A7 1.86960 0.00002 -0.00003 -0.00011 -0.00014 1.86946 A8 1.94161 0.00000 0.00006 0.00039 0.00046 1.94207 A9 1.92834 0.00007 -0.00002 0.00018 0.00016 1.92850 A10 1.90314 0.00003 0.00003 0.00001 0.00004 1.90319 A11 1.90013 -0.00004 -0.00003 -0.00017 -0.00020 1.89993 A12 1.93516 0.00003 0.00000 0.00004 0.00004 1.93521 A13 1.91615 0.00001 0.00000 0.00010 0.00010 1.91625 A14 1.94804 -0.00005 0.00003 -0.00011 -0.00008 1.94796 A15 1.86040 0.00003 -0.00004 0.00013 0.00009 1.86048 A16 1.90462 -0.00001 0.00002 -0.00012 -0.00010 1.90452 A17 1.88680 0.00000 0.00000 -0.00005 -0.00004 1.88675 A18 1.85410 0.00000 0.00000 0.00002 0.00002 1.85411 A19 1.91549 0.00000 0.00000 0.00008 0.00008 1.91557 A20 1.97534 0.00001 0.00000 0.00003 0.00003 1.97537 A21 1.92456 0.00000 -0.00001 0.00002 0.00001 1.92457 A22 2.12393 -0.00002 0.00000 -0.00005 -0.00005 2.12388 A23 2.05784 0.00001 0.00000 0.00006 0.00007 2.05791 A24 2.10094 0.00001 0.00000 -0.00001 -0.00002 2.10092 A25 2.02046 0.00001 0.00002 -0.00004 -0.00003 2.02043 A26 2.13287 0.00016 0.00004 0.00059 0.00063 2.13349 A27 1.88523 -0.00001 0.00000 0.00011 0.00011 1.88533 A28 1.88551 -0.00003 -0.00002 -0.00019 -0.00021 1.88531 A29 2.07514 -0.00014 -0.00003 -0.00019 -0.00022 2.07492 A30 2.10634 0.00010 0.00002 0.00026 0.00028 2.10662 A31 2.10170 0.00003 0.00001 -0.00007 -0.00006 2.10164 A32 2.13239 -0.00022 -0.00008 -0.00056 -0.00063 2.13176 A33 1.94714 -0.00006 0.00001 -0.00039 -0.00037 1.94677 A34 1.83282 0.00002 -0.00001 0.00011 0.00010 1.83291 A35 1.94316 -0.00002 -0.00002 0.00011 0.00009 1.94325 A36 1.92582 0.00003 0.00003 0.00020 0.00022 1.92604 A37 1.90556 0.00003 0.00001 0.00005 0.00005 1.90561 A38 1.90827 0.00001 -0.00001 -0.00007 -0.00008 1.90819 A39 1.88630 0.00000 -0.00001 0.00019 0.00018 1.88648 A40 1.95386 0.00000 0.00000 -0.00005 -0.00006 1.95381 A41 1.95822 0.00009 0.00003 0.00050 0.00052 1.95875 A42 1.91399 0.00000 0.00000 -0.00018 -0.00018 1.91381 A43 1.85309 -0.00002 -0.00001 -0.00011 -0.00012 1.85298 A44 1.89545 -0.00008 0.00000 -0.00036 -0.00036 1.89508 A45 1.93571 0.00002 0.00002 0.00042 0.00044 1.93615 A46 1.98048 0.00001 -0.00001 -0.00037 -0.00038 1.98010 A47 1.85111 0.00001 0.00000 0.00020 0.00020 1.85131 A48 1.84083 -0.00001 0.00000 -0.00020 -0.00020 1.84063 A49 1.90186 0.00002 0.00000 0.00014 0.00013 1.90199 A50 1.95419 -0.00005 -0.00001 -0.00016 -0.00017 1.95402 A51 1.94825 -0.00002 0.00001 0.00014 0.00015 1.94840 A52 1.87138 0.00002 0.00000 0.00005 0.00004 1.87143 A53 1.92692 0.00002 -0.00001 0.00018 0.00017 1.92709 A54 1.88878 0.00000 0.00002 -0.00004 -0.00002 1.88876 A55 1.96996 -0.00001 -0.00003 -0.00023 -0.00026 1.96970 A56 1.85291 -0.00001 0.00002 -0.00010 -0.00008 1.85282 A57 1.92425 0.00005 0.00003 0.00043 0.00047 1.92472 A58 1.89514 0.00000 0.00000 0.00004 0.00005 1.89519 A59 1.96219 -0.00005 -0.00002 -0.00035 -0.00037 1.96181 A60 1.88937 -0.00002 -0.00003 -0.00022 -0.00026 1.88911 A61 1.93761 0.00000 -0.00002 0.00004 0.00002 1.93763 A62 1.85206 0.00002 0.00003 0.00005 0.00008 1.85214 A63 1.92383 0.00007 0.00008 0.00018 0.00026 1.92409 A64 1.84620 -0.00004 -0.00006 -0.00025 -0.00031 1.84589 A65 1.93012 -0.00003 -0.00005 -0.00026 -0.00031 1.92982 A66 1.93257 -0.00003 0.00003 0.00000 0.00002 1.93259 A67 1.92100 0.00002 0.00003 0.00034 0.00037 1.92137 A68 1.90896 0.00001 -0.00003 -0.00004 -0.00007 1.90888 A69 2.00008 0.00000 -0.00001 -0.00005 -0.00006 2.00002 A70 2.03123 0.00010 0.00004 0.00042 0.00046 2.03169 A71 1.85985 -0.00001 0.00002 0.00001 0.00003 1.85988 A72 1.87428 -0.00009 0.00000 -0.00012 -0.00012 1.87416 A73 1.96029 -0.00004 0.00002 -0.00020 -0.00018 1.96010 A74 2.15287 0.00008 -0.00001 0.00031 0.00029 2.15316 A75 2.16860 -0.00004 -0.00001 -0.00013 -0.00014 2.16846 A76 2.01770 0.00002 0.00000 0.00005 0.00005 2.01775 A77 1.92701 0.00000 0.00000 -0.00003 -0.00003 1.92697 A78 1.92546 0.00000 0.00000 0.00001 0.00001 1.92546 A79 1.83814 0.00001 0.00000 0.00001 0.00001 1.83815 A80 1.90680 0.00000 0.00000 0.00002 0.00002 1.90682 A81 1.93354 0.00000 0.00000 0.00000 0.00000 1.93354 A82 1.93233 0.00000 0.00000 0.00000 0.00000 1.93233 A83 1.89093 0.00002 0.00006 0.00016 0.00022 1.89115 A84 1.90052 -0.00001 -0.00005 -0.00013 -0.00017 1.90035 A85 1.92150 -0.00004 -0.00001 0.00001 0.00000 1.92150 A86 1.92115 -0.00001 0.00000 -0.00007 -0.00007 1.92108 A87 1.87161 0.00002 0.00001 0.00014 0.00015 1.87177 A88 1.95702 0.00002 -0.00002 -0.00010 -0.00012 1.95690 A89 1.93093 -0.00001 0.00001 -0.00016 -0.00016 1.93078 A90 1.97432 0.00000 -0.00003 0.00007 0.00004 1.97436 A91 1.87698 0.00000 0.00006 -0.00019 -0.00013 1.87685 A92 1.82764 0.00000 -0.00001 0.00014 0.00014 1.82777 A93 1.93343 0.00000 -0.00005 0.00002 -0.00003 1.93341 A94 1.92131 0.00001 0.00002 0.00012 0.00014 1.92145 A95 1.92176 0.00001 0.00001 0.00023 0.00024 1.92200 A96 1.87179 0.00000 0.00003 -0.00002 0.00001 1.87180 A97 1.96411 0.00000 0.00002 -0.00007 -0.00006 1.96405 A98 1.88826 -0.00001 -0.00001 -0.00008 -0.00010 1.88816 A99 1.88196 0.00000 -0.00007 0.00003 -0.00003 1.88192 A100 1.93493 0.00000 0.00003 -0.00009 -0.00006 1.93487 A101 1.94124 -0.00001 -0.00002 0.00011 0.00009 1.94133 A102 1.89274 0.00000 -0.00002 -0.00016 -0.00017 1.89256 A103 1.87359 0.00000 0.00001 -0.00012 -0.00010 1.87348 A104 1.89861 0.00000 0.00001 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D230 -1.00163 -0.00001 -0.00003 0.00012 0.00009 -1.00154 D231 1.08418 0.00001 0.00003 0.00018 0.00021 1.08439 D232 -3.11879 0.00001 -0.00003 0.00016 0.00013 -3.11866 D233 -3.02858 -0.00001 -0.00002 0.00024 0.00022 -3.02837 D234 -0.94278 0.00001 0.00003 0.00031 0.00034 -0.94244 D235 1.13744 0.00001 -0.00002 0.00028 0.00025 1.13769 D236 1.21292 -0.00001 -0.00002 0.00006 0.00004 1.21296 D237 -2.98446 0.00000 0.00004 0.00013 0.00016 -2.98429 D238 -0.90424 0.00000 -0.00002 0.00010 0.00008 -0.90416 D239 1.10023 -0.00001 -0.00013 0.00040 0.00027 1.10051 D240 -1.10955 0.00001 -0.00014 0.00061 0.00046 -1.10909 D241 3.11881 -0.00001 -0.00014 0.00038 0.00024 3.11905 D242 -0.01284 0.00004 -0.00028 0.00192 0.00164 -0.01120 D243 -3.12518 0.00005 0.00032 0.00114 0.00145 -3.12372 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.011910 0.001800 NO RMS Displacement 0.002433 0.001200 NO Predicted change in Energy=-1.753136D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:36:42 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 -7.211562 0.002549 0.968351 2 6 0 -5.559633 0.285511 -0.717419 3 6 0 -6.316507 1.553169 -1.134163 4 6 0 -7.823831 1.275546 -1.083130 5 6 0 -8.156834 0.598113 0.220086 6 1 0 -6.023997 1.820437 -2.151704 7 1 0 -8.351118 2.238762 -1.146793 8 1 0 -9.173733 0.605752 0.598191 9 1 0 -5.854339 -0.572072 -1.333911 10 8 0 -5.885586 -0.041754 0.648037 11 8 0 -4.195844 0.554786 -0.843230 12 8 0 -5.957729 2.653892 -0.305470 13 1 0 -6.342933 2.505371 0.575890 14 8 0 -8.121728 0.469876 -2.229782 15 1 0 -8.997619 0.073733 -2.098885 16 6 0 -7.552865 -0.626353 2.298946 17 8 0 -6.968321 -1.789658 2.636731 18 8 0 -8.335326 -0.093049 3.051442 19 6 0 -6.372438 -2.661650 1.655840 20 1 0 -5.334752 -2.394564 1.461198 21 1 0 -6.431973 -3.660281 2.091896 22 1 0 -6.930803 -2.643302 0.715378 23 6 0 -2.267438 -0.908792 -0.609165 24 6 0 -0.776376 0.841646 -1.235822 25 6 0 -1.609290 1.912413 -0.508286 26 6 0 -2.472113 1.296724 0.614745 27 6 0 -3.228409 0.055541 0.089711 28 1 0 -1.570124 -1.305360 0.147284 29 1 0 -2.279633 2.359721 -1.248474 30 1 0 -1.809131 0.976029 1.429729 31 1 0 -3.722118 -0.445643 0.921860 32 1 0 -0.329248 1.247082 -2.146622 33 8 0 -1.531622 -0.267204 -1.651067 34 8 0 0.268100 0.469155 -0.330426 35 8 0 -0.773890 2.960389 -0.048637 36 1 0 -0.093581 2.547811 0.509661 37 8 0 -3.361377 2.227738 1.178539 38 1 0 -4.036809 2.434045 0.501233 39 6 0 -2.989449 -2.118445 -1.197361 40 8 0 -2.290929 -2.698988 -2.176496 41 8 0 -4.050224 -2.535137 -0.773870 42 6 0 -2.886777 -3.877644 -2.752098 43 1 0 -3.012330 -4.651748 -1.990859 44 1 0 -3.860569 -3.637433 -3.185730 45 1 0 -2.190939 -4.204103 -3.524399 46 6 0 2.654865 0.504084 -0.733644 47 6 0 3.641935 -0.888230 0.909370 48 6 0 2.908363 -2.034250 0.163141 49 6 0 1.448223 -1.646502 -0.093280 50 6 0 1.350028 -0.299249 -0.883635 51 1 0 3.401676 0.079508 -1.414106 52 1 0 2.919043 -2.911789 0.823235 53 1 0 0.978100 -2.439269 -0.687401 54 1 0 1.160193 -0.493990 -1.940592 55 1 0 3.527865 -0.997966 1.990412 56 8 0 3.108270 0.401659 0.617683 57 8 0 5.000107 -0.944069 0.542242 58 8 0 3.501972 -2.335531 -1.084928 59 1 0 4.408411 -2.635787 -0.895376 60 8 0 0.804268 -1.559349 1.171857 61 1 0 0.379485 -0.684399 1.196841 62 6 0 2.430620 1.948643 -1.154762 63 8 0 2.646494 2.840416 -0.179652 64 8 0 2.079547 2.224163 -2.282261 65 6 0 2.369188 4.216643 -0.537226 66 1 0 2.965408 4.509753 -1.403910 67 1 0 1.305968 4.324629 -0.761439 68 1 0 2.644957 4.799624 0.341176 69 6 0 7.310822 -1.317371 1.150593 70 6 0 7.532555 0.527451 -0.398926 71 6 0 6.641855 1.481196 0.425088 72 6 0 6.193787 0.832504 1.746563 73 6 0 5.964487 -0.674766 1.561327 74 1 0 7.833049 -1.619965 2.065657 75 1 0 5.754010 1.728429 -0.173836 76 1 0 7.023067 0.947552 2.454232 77 1 0 5.623644 -1.117563 2.504446 78 1 0 6.917586 -0.058279 -1.091641 79 8 0 8.201313 -0.403308 0.502648 80 8 0 8.493644 1.182092 -1.128396 81 1 0 8.750063 1.968064 -0.610070 82 8 0 7.401324 2.657467 0.679678 83 1 0 6.900850 3.188940 1.319800 84 8 0 5.103099 1.529995 2.316254 85 1 0 4.345323 1.466679 1.699029 86 6 0 7.139630 -2.592784 0.293479 87 8 0 8.034804 -2.688470 -0.698880 88 8 0 6.304227 -3.440277 0.509983 89 1 0 8.600651 -1.885755 -0.644990 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1288064 0.0230160 0.0216821 Leave Link 202 at Sat Mar 29 19:36:42 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 7775.4424901065 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 Sat Mar 29 19:36:42 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= 698 699 699 699 699 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:36:45 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 Sat Mar 29 19:36:45 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= 0.000093 -0.000021 0.000154 Rot= 1.000000 0.000026 -0.000007 0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 19:36:47 2014, MaxMem= 1048576000 cpu: 14.6 (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. 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= -2856.97333970023 DIIS: error= 6.37D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97333970023 IErMin= 1 ErrMin= 6.37D-05 ErrMax= 6.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 1.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.397 Goal= None Shift= 0.000 RMSDP=8.08D-06 MaxDP=5.60D-04 OVMax= 5.45D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.08D-06 CP: 1.00D+00 E= -2856.97336412669 Delta-E= -0.000024426456 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97336412669 IErMin= 2 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-07 BMatP= 1.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-01 0.104D+01 Coeff: -0.409D-01 0.104D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=1.33D-04 DE=-2.44D-05 OVMax= 1.57D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 1.06D+00 E= -2856.97336397965 Delta-E= 0.000000147040 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2856.97336412669 IErMin= 2 ErrMin= 1.11D-05 ErrMax= 2.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-07 BMatP= 3.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-01 0.653D+00 0.394D+00 Coeff: -0.463D-01 0.653D+00 0.394D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=1.23D-04 DE= 1.47D-07 OVMax= 1.38D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.87D-07 CP: 1.00D+00 1.08D+00 4.78D-01 E= -2856.97336452842 Delta-E= -0.000000548767 Rises=F Damp=F DIIS: error= 8.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97336452842 IErMin= 4 ErrMin= 8.50D-06 ErrMax= 8.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-08 BMatP= 3.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-01 0.252D+00 0.217D+00 0.551D+00 Coeff: -0.208D-01 0.252D+00 0.217D+00 0.551D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=3.34D-05 DE=-5.49D-07 OVMax= 4.31D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.91D-07 CP: 1.00D+00 1.08D+00 5.00D-01 6.93D-01 E= -2856.97336455010 Delta-E= -0.000000021686 Rises=F Damp=F DIIS: error= 2.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97336455010 IErMin= 5 ErrMin= 2.80D-06 ErrMax= 2.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-09 BMatP= 3.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.748D-02 0.802D-01 0.898D-01 0.354D+00 0.484D+00 Coeff: -0.748D-02 0.802D-01 0.898D-01 0.354D+00 0.484D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.64D-08 MaxDP=1.15D-05 DE=-2.17D-08 OVMax= 1.40D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.82D-08 CP: 1.00D+00 1.08D+00 5.10D-01 7.63D-01 6.52D-01 E= -2856.97336455550 Delta-E= -0.000000005395 Rises=F Damp=F DIIS: error= 3.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97336455550 IErMin= 6 ErrMin= 3.74D-07 ErrMax= 3.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-10 BMatP= 7.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-03 0.476D-02 0.140D-01 0.915D-01 0.221D+00 0.669D+00 Coeff: -0.763D-03 0.476D-02 0.140D-01 0.915D-01 0.221D+00 0.669D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=2.03D-06 DE=-5.40D-09 OVMax= 2.73D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 1.00D+00 1.08D+00 5.14D-01 7.77D-01 6.99D-01 CP: 7.41D-01 E= -2856.97336455589 Delta-E= -0.000000000398 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97336455589 IErMin= 7 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-11 BMatP= 3.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-03-0.565D-02-0.137D-02 0.147D-01 0.745D-01 0.374D+00 Coeff-Com: 0.543D+00 Coeff: 0.318D-03-0.565D-02-0.137D-02 0.147D-01 0.745D-01 0.374D+00 Coeff: 0.543D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.74D-09 MaxDP=9.07D-07 DE=-3.98D-10 OVMax= 1.08D-06 SCF Done: E(RB3LYP) = -2856.97336456 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0086 KE= 2.832498717966D+03 PE=-2.224289618215D+04 EE= 8.777981609521D+03 Leave Link 502 at Sat Mar 29 19:39:03 2014, MaxMem= 1048576000 cpu: 1084.3 (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 Sat Mar 29 19:39:04 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 Sat Mar 29 19:39:04 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 19:39:58 2014, MaxMem= 1048576000 cpu: 435.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.38918910D-01-2.65433503D-01-6.64029063D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060869 -0.000019665 -0.000013820 2 6 0.000043326 -0.000011960 -0.000024746 3 6 -0.000005877 0.000019765 0.000009303 4 6 0.000004131 0.000052986 0.000006464 5 6 -0.000022231 -0.000020761 0.000002004 6 1 0.000003221 -0.000013544 0.000008101 7 1 0.000005765 -0.000013883 -0.000003266 8 1 0.000005094 0.000008079 0.000011335 9 1 0.000011858 -0.000005313 0.000012126 10 8 -0.000041993 -0.000017757 0.000016899 11 8 0.000013346 0.000017317 0.000049610 12 8 -0.000021379 0.000003334 0.000006093 13 1 0.000001607 -0.000011250 -0.000007169 14 8 0.000005023 -0.000030623 -0.000000113 15 1 -0.000011647 0.000008116 -0.000010048 16 6 -0.000066353 0.000028106 0.000035013 17 8 -0.000000632 0.000032385 -0.000000722 18 8 0.000031382 0.000000663 -0.000010087 19 6 0.000009811 -0.000047773 -0.000057962 20 1 0.000007301 -0.000001971 0.000016785 21 1 0.000014469 0.000013822 -0.000001664 22 1 -0.000003797 0.000008484 0.000019148 23 6 0.000016505 0.000036892 0.000006369 24 6 0.000102005 -0.000002568 0.000037030 25 6 -0.000015084 0.000004001 -0.000002681 26 6 0.000022887 -0.000043491 -0.000011466 27 6 -0.000058491 -0.000000610 -0.000054307 28 1 -0.000021343 -0.000008538 -0.000017565 29 1 -0.000002694 0.000000940 0.000022699 30 1 -0.000014028 0.000015263 0.000000379 31 1 0.000001389 -0.000009199 0.000003798 32 1 -0.000013470 -0.000001272 0.000001509 33 8 -0.000033084 -0.000039011 -0.000009396 34 8 -0.000040345 0.000073229 -0.000027779 35 8 0.000027556 0.000014027 -0.000012034 36 1 -0.000015024 -0.000001950 0.000014157 37 8 0.000007999 0.000024375 0.000012026 38 1 0.000008520 -0.000008494 -0.000017502 39 6 -0.000039521 -0.000032986 -0.000020485 40 8 -0.000000881 0.000009041 0.000027954 41 8 0.000017629 0.000007564 -0.000004534 42 6 0.000004272 -0.000005544 0.000000082 43 1 -0.000000277 0.000002508 -0.000005713 44 1 0.000005751 0.000000892 0.000004309 45 1 -0.000007504 0.000001579 0.000008969 46 6 0.000020344 -0.000016703 0.000024888 47 6 0.000026217 0.000000608 -0.000004402 48 6 -0.000006069 -0.000001961 -0.000008000 49 6 0.000023221 -0.000033678 -0.000055247 50 6 0.000006391 -0.000061122 -0.000019675 51 1 -0.000012986 0.000002007 0.000017078 52 1 -0.000008090 0.000002924 -0.000000887 53 1 -0.000004855 0.000017736 0.000003493 54 1 0.000005848 0.000016090 0.000007897 55 1 -0.000001681 0.000011819 -0.000005475 56 8 -0.000002750 -0.000010380 0.000021179 57 8 -0.000026279 -0.000027013 0.000018837 58 8 -0.000029979 -0.000012701 -0.000006987 59 1 0.000005236 0.000016926 0.000006431 60 8 0.000037721 -0.000044157 0.000052369 61 1 -0.000011937 0.000053029 -0.000009145 62 6 -0.000028618 0.000059284 -0.000174632 63 8 -0.000001000 0.000000082 0.000056795 64 8 -0.000001011 -0.000031462 0.000098695 65 6 0.000000422 -0.000003152 -0.000015704 66 1 -0.000005556 -0.000000886 0.000009242 67 1 0.000001337 0.000000303 -0.000004743 68 1 0.000001740 -0.000000995 -0.000010003 69 6 -0.000025319 -0.000002507 -0.000059158 70 6 0.000001606 -0.000085633 -0.000085423 71 6 0.000080466 0.000026312 0.000006296 72 6 -0.000019868 0.000033297 0.000007284 73 6 0.000012727 -0.000006591 0.000048405 74 1 -0.000008260 -0.000001785 0.000005885 75 1 0.000006908 0.000003313 -0.000006422 76 1 -0.000009676 -0.000000805 -0.000014804 77 1 0.000003734 -0.000007242 -0.000015901 78 1 -0.000017829 -0.000007584 0.000019598 79 8 0.000021734 -0.000000031 0.000032468 80 8 0.000005341 0.000029929 0.000016041 81 1 0.000001458 0.000008092 0.000024247 82 8 -0.000023869 -0.000013714 -0.000020527 83 1 -0.000002744 0.000015090 -0.000001910 84 8 0.000007190 -0.000035953 0.000018893 85 1 0.000001593 0.000029931 -0.000011975 86 6 -0.000026130 -0.000008466 0.000044682 87 8 0.000045538 0.000020586 0.000025453 88 8 0.000030872 0.000011691 -0.000018848 89 1 -0.000069201 0.000020266 -0.000035393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174632 RMS 0.000027725 Leave Link 716 at Sat Mar 29 19:39:58 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 0.000099221 RMS 0.000017889 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 = .17889D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 DE= -1.20D-06 DEPred=-1.75D-06 R= 6.83D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 3.1759D+00 5.7189D-02 Trust test= 6.83D-01 RLast= 1.91D-02 DXMaxT set to 1.89D+00 ITU= 1 1 1 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 -1 0 0 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00124 0.00236 0.00318 0.00403 0.00452 Eigenvalues --- 0.00492 0.00565 0.00640 0.00682 0.00713 Eigenvalues --- 0.00750 0.00799 0.00888 0.00994 0.01127 Eigenvalues --- 0.01232 0.01276 0.01292 0.01333 0.01380 Eigenvalues --- 0.01404 0.01452 0.01516 0.01538 0.01547 Eigenvalues --- 0.01566 0.01579 0.01747 0.01818 0.01847 Eigenvalues --- 0.01883 0.02019 0.02239 0.02299 0.02333 Eigenvalues --- 0.02458 0.02685 0.02832 0.02980 0.03031 Eigenvalues --- 0.03251 0.03364 0.03628 0.03647 0.03772 Eigenvalues --- 0.04015 0.04281 0.04335 0.04414 0.04465 Eigenvalues --- 0.04494 0.04565 0.04605 0.04696 0.04819 Eigenvalues --- 0.04863 0.04931 0.04950 0.05003 0.05075 Eigenvalues --- 0.05185 0.05223 0.05297 0.05436 0.05460 Eigenvalues --- 0.05494 0.05559 0.05643 0.05872 0.05946 Eigenvalues --- 0.06010 0.06044 0.06214 0.06241 0.06439 Eigenvalues --- 0.06500 0.06633 0.06698 0.06758 0.06915 Eigenvalues --- 0.06971 0.07067 0.07167 0.07180 0.07227 Eigenvalues --- 0.07244 0.07372 0.07525 0.07740 0.08450 Eigenvalues --- 0.08485 0.08658 0.08804 0.08918 0.09518 Eigenvalues --- 0.09596 0.09947 0.10037 0.10192 0.10235 Eigenvalues --- 0.10341 0.10541 0.10694 0.10756 0.10961 Eigenvalues --- 0.11673 0.11865 0.12004 0.12399 0.12811 Eigenvalues --- 0.13493 0.14644 0.15365 0.15644 0.15783 Eigenvalues --- 0.15906 0.15935 0.15975 0.15986 0.15996 Eigenvalues --- 0.15999 0.16001 0.16008 0.16017 0.16022 Eigenvalues --- 0.16025 0.16045 0.16126 0.16203 0.16276 Eigenvalues --- 0.16388 0.16547 0.16684 0.16968 0.17118 Eigenvalues --- 0.17326 0.17497 0.17770 0.18713 0.18853 Eigenvalues --- 0.19298 0.19808 0.19856 0.20245 0.20331 Eigenvalues --- 0.20545 0.20874 0.21465 0.21609 0.22129 Eigenvalues --- 0.22810 0.23243 0.23706 0.23967 0.24500 Eigenvalues --- 0.24825 0.24949 0.25011 0.25045 0.25169 Eigenvalues --- 0.25258 0.25504 0.25635 0.25700 0.25911 Eigenvalues --- 0.26468 0.26512 0.26844 0.27061 0.27457 Eigenvalues --- 0.27560 0.27643 0.27789 0.28013 0.28317 Eigenvalues --- 0.28696 0.28821 0.29584 0.30169 0.30489 Eigenvalues --- 0.30532 0.30635 0.30675 0.30698 0.30732 Eigenvalues --- 0.30752 0.30805 0.30857 0.30886 0.30901 Eigenvalues --- 0.30931 0.31054 0.31141 0.31148 0.31184 Eigenvalues --- 0.31312 0.31350 0.31558 0.31635 0.31687 Eigenvalues --- 0.31768 0.31801 0.31860 0.31906 0.31937 Eigenvalues --- 0.31947 0.31979 0.32096 0.32450 0.32586 Eigenvalues --- 0.33562 0.33696 0.35066 0.36093 0.37516 Eigenvalues --- 0.38291 0.38730 0.39388 0.40058 0.40618 Eigenvalues --- 0.40765 0.40856 0.41172 0.41679 0.41729 Eigenvalues --- 0.41873 0.42097 0.42543 0.43151 0.43377 Eigenvalues --- 0.43488 0.43820 0.44059 0.44274 0.44522 Eigenvalues --- 0.44791 0.44878 0.45546 0.47696 0.48440 Eigenvalues --- 0.51024 0.52015 0.52361 0.52740 0.53219 Eigenvalues --- 0.53242 0.53317 0.53481 0.53834 0.53947 Eigenvalues --- 0.54025 0.54072 0.54256 0.54370 0.54433 Eigenvalues --- 0.54891 0.59866 0.88599 0.89893 0.91154 Eigenvalues --- 0.91489 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-3.88844372D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.96D-06 SmlDif= 1.00D-05 RMS Error= 0.5805682892D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.76040 0.33771 -0.07863 -0.01385 -0.00564 Iteration 1 RMS(Cart)= 0.00130565 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ITry= 1 IFail=0 DXMaxC= 7.92D-03 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54106 0.00001 -0.00001 0.00002 0.00001 2.54107 R2 2.57917 -0.00004 0.00004 -0.00020 -0.00016 2.57900 R3 2.85498 -0.00002 0.00000 0.00000 0.00001 2.85499 R4 2.89905 0.00001 0.00000 -0.00001 -0.00001 2.89903 R5 2.07213 -0.00001 0.00000 -0.00007 -0.00007 2.07206 R6 2.72397 0.00000 -0.00009 0.00032 0.00023 2.72420 R7 2.63768 -0.00003 0.00004 -0.00029 -0.00026 2.63742 R8 2.89794 0.00000 0.00002 -0.00003 -0.00002 2.89793 R9 2.06351 -0.00001 -0.00002 -0.00003 -0.00005 2.06347 R10 2.69049 -0.00001 0.00001 -0.00006 -0.00005 2.69044 R11 2.84602 0.00002 0.00001 0.00002 0.00003 2.84605 R12 2.07859 -0.00001 -0.00001 -0.00006 -0.00007 2.07852 R13 2.70743 0.00002 -0.00001 0.00007 0.00006 2.70749 R14 2.05025 0.00000 0.00000 -0.00001 -0.00002 2.05023 R15 2.70934 -0.00006 -0.00004 0.00001 -0.00003 2.70931 R16 1.83920 -0.00001 -0.00001 0.00001 0.00000 1.83920 R17 1.83337 0.00001 0.00000 0.00001 0.00001 1.83339 R18 2.54171 0.00000 -0.00001 0.00000 0.00000 2.54171 R19 2.28564 -0.00003 0.00000 -0.00006 -0.00006 2.28557 R20 2.72382 0.00005 -0.00001 0.00006 0.00006 2.72388 R21 2.05799 0.00000 -0.00001 -0.00001 -0.00001 2.05798 R22 2.06227 -0.00001 -0.00002 -0.00003 -0.00005 2.06223 R23 2.06714 -0.00001 0.00000 -0.00008 -0.00008 2.06706 R24 2.89186 -0.00002 -0.00005 0.00004 0.00000 2.89185 R25 2.08361 -0.00002 -0.00002 -0.00005 -0.00007 2.08354 R26 2.69816 -0.00001 0.00002 -0.00008 -0.00005 2.69810 R27 2.88487 0.00002 0.00000 0.00005 0.00005 2.88492 R28 2.90895 0.00001 0.00003 -0.00006 -0.00003 2.90891 R29 2.06479 -0.00001 -0.00002 -0.00006 -0.00008 2.06471 R30 2.65395 0.00005 -0.00002 0.00014 0.00012 2.65407 R31 2.70530 -0.00005 0.00006 -0.00018 -0.00012 2.70517 R32 2.91823 0.00000 0.00000 0.00002 0.00002 2.91825 R33 2.06778 -0.00001 -0.00001 -0.00007 -0.00008 2.06770 R34 2.67743 0.00002 -0.00001 0.00006 0.00006 2.67749 R35 2.92033 0.00002 -0.00001 0.00001 0.00000 2.92033 R36 2.07577 -0.00001 -0.00002 -0.00003 -0.00005 2.07572 R37 2.65602 0.00000 0.00001 0.00002 0.00002 2.65604 R38 2.05920 0.00001 0.00000 -0.00005 -0.00004 2.05916 R39 2.71691 0.00002 0.00003 -0.00006 -0.00003 2.71688 R40 1.83677 0.00000 0.00000 0.00000 0.00001 1.83677 R41 1.84915 0.00000 0.00000 0.00000 0.00000 1.84914 R42 2.52380 -0.00003 0.00001 -0.00009 -0.00008 2.52373 R43 2.29757 -0.00002 -0.00001 -0.00002 -0.00003 2.29754 R44 2.72251 0.00000 0.00000 0.00002 0.00002 2.72252 R45 2.06533 -0.00001 -0.00001 -0.00003 -0.00004 2.06529 R46 2.06492 -0.00001 -0.00001 -0.00003 -0.00004 2.06488 R47 2.05903 -0.00001 -0.00001 -0.00004 -0.00005 2.05898 R48 2.90947 -0.00002 0.00002 0.00000 0.00002 2.90949 R49 2.07097 -0.00002 0.00000 -0.00010 -0.00010 2.07088 R50 2.70049 0.00001 -0.00002 0.00007 0.00005 2.70054 R51 2.87486 0.00004 0.00001 0.00007 0.00007 2.87493 R52 2.93264 0.00002 0.00000 0.00000 0.00000 2.93264 R53 2.06466 -0.00001 -0.00001 -0.00005 -0.00006 2.06460 R54 2.69489 0.00000 0.00000 -0.00003 -0.00003 2.69487 R55 2.66078 -0.00001 -0.00001 -0.00002 -0.00003 2.66075 R56 2.89573 -0.00003 -0.00001 -0.00006 -0.00007 2.89566 R57 2.07519 0.00000 -0.00001 -0.00004 -0.00005 2.07513 R58 2.67302 -0.00001 -0.00001 0.00004 0.00003 2.67305 R59 2.95752 0.00000 -0.00004 0.00012 0.00008 2.95760 R60 2.07222 -0.00001 -0.00002 -0.00005 -0.00007 2.07216 R61 2.68770 0.00003 -0.00002 0.00008 0.00006 2.68776 R62 2.06242 -0.00001 -0.00002 -0.00003 -0.00005 2.06237 R63 2.69979 0.00001 -0.00003 0.00010 0.00007 2.69986 R64 1.83966 0.00000 0.00001 -0.00004 -0.00003 1.83963 R65 1.83858 0.00005 -0.00003 0.00012 0.00009 1.83867 R66 2.53019 0.00003 0.00001 -0.00004 -0.00003 2.53016 R67 2.29150 -0.00010 -0.00002 -0.00002 -0.00004 2.29146 R68 2.73766 0.00000 -0.00002 0.00010 0.00008 2.73774 R69 2.06364 -0.00001 0.00000 -0.00006 -0.00006 2.06358 R70 2.06350 0.00000 -0.00002 0.00000 -0.00002 2.06348 R71 2.05929 -0.00001 -0.00001 -0.00005 -0.00006 2.05923 R72 2.92405 -0.00001 -0.00001 0.00001 0.00000 2.92405 R73 2.07149 0.00000 0.00000 -0.00005 -0.00005 2.07144 R74 2.70457 -0.00001 0.00000 0.00000 -0.00001 2.70456 R75 2.92183 -0.00004 0.00000 -0.00005 -0.00005 2.92178 R76 2.91654 0.00000 0.00001 -0.00003 -0.00002 2.91652 R77 2.07106 0.00000 -0.00001 -0.00003 -0.00004 2.07102 R78 2.75562 -0.00003 0.00001 -0.00010 -0.00009 2.75553 R79 2.59407 0.00000 0.00005 -0.00008 -0.00004 2.59404 R80 2.90788 0.00004 -0.00003 0.00015 0.00012 2.90800 R81 2.07707 0.00000 0.00000 -0.00007 -0.00006 2.07701 R82 2.68927 -0.00002 -0.00001 0.00000 -0.00001 2.68927 R83 2.90228 0.00004 -0.00004 0.00016 0.00012 2.90241 R84 2.07159 -0.00002 0.00000 -0.00007 -0.00008 2.07151 R85 2.67291 -0.00001 0.00004 -0.00012 -0.00007 2.67283 R86 2.07157 -0.00001 -0.00001 -0.00005 -0.00006 2.07151 R87 1.84398 0.00002 0.00002 -0.00002 0.00000 1.84398 R88 1.83478 0.00001 0.00002 -0.00005 -0.00003 1.83475 R89 1.85077 0.00000 0.00001 -0.00002 -0.00001 1.85077 R90 2.53200 -0.00001 -0.00001 -0.00001 -0.00002 2.53198 R91 2.28572 -0.00003 0.00000 -0.00007 -0.00007 2.28565 R92 1.85871 -0.00003 -0.00001 0.00000 -0.00001 1.85870 A1 2.17334 0.00002 -0.00004 0.00015 0.00011 2.17346 A2 2.11257 0.00001 -0.00001 0.00001 0.00001 2.11258 A3 1.99617 -0.00003 0.00004 -0.00015 -0.00011 1.99606 A4 1.94006 0.00001 0.00006 0.00008 0.00014 1.94020 A5 1.91067 -0.00001 0.00006 -0.00014 -0.00007 1.91060 A6 1.87355 0.00003 0.00000 -0.00014 -0.00014 1.87341 A7 1.86946 0.00000 0.00002 -0.00014 -0.00012 1.86934 A8 1.94207 -0.00002 -0.00004 0.00029 0.00025 1.94232 A9 1.92850 -0.00001 -0.00010 0.00004 -0.00006 1.92844 A10 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0.00019 0.00007 0.00027 3.02049 D157 -1.17612 0.00000 0.00022 0.00004 0.00026 -1.17585 D158 0.88496 0.00001 0.00021 0.00032 0.00052 0.88548 D159 -1.16934 0.00000 0.00024 0.00005 0.00029 -1.16905 D160 0.91750 -0.00001 0.00026 0.00003 0.00029 0.91779 D161 2.97858 0.00000 0.00025 0.00030 0.00055 2.97913 D162 1.08291 -0.00001 0.00008 -0.00066 -0.00058 1.08233 D163 -3.07718 -0.00001 0.00000 -0.00064 -0.00064 -3.07782 D164 -1.01332 -0.00001 0.00004 -0.00071 -0.00067 -1.01399 D165 -2.43716 0.00001 -0.00028 0.00009 -0.00018 -2.43734 D166 -0.36268 -0.00001 -0.00021 -0.00001 -0.00022 -0.36290 D167 1.75158 -0.00001 -0.00027 0.00013 -0.00014 1.75143 D168 1.76270 0.00000 -0.00029 0.00008 -0.00022 1.76248 D169 -2.44601 -0.00002 -0.00023 -0.00002 -0.00025 -2.44626 D170 -0.33175 -0.00001 -0.00029 0.00011 -0.00018 -0.33193 D171 -0.34541 -0.00001 -0.00028 -0.00018 -0.00046 -0.34587 D172 1.72907 -0.00003 -0.00022 -0.00028 -0.00050 1.72857 D173 -2.43986 -0.00003 -0.00028 -0.00015 -0.00042 -2.44029 D174 2.22330 -0.00001 -0.00059 0.00128 0.00069 2.22399 D175 0.09200 0.00000 -0.00056 0.00152 0.00096 0.09295 D176 -2.00974 0.00000 -0.00058 0.00142 0.00084 -2.00890 D177 2.74989 0.00001 -0.00021 0.00025 0.00004 2.74993 D178 -1.45360 -0.00002 -0.00026 0.00028 0.00003 -1.45357 D179 0.67051 0.00000 -0.00024 0.00039 0.00015 0.67067 D180 -3.08594 0.00001 0.00004 -0.00006 -0.00002 -3.08596 D181 0.04804 -0.00002 -0.00037 0.00021 -0.00016 0.04787 D182 -1.00293 0.00000 -0.00026 0.00120 0.00094 -1.00199 D183 1.11001 0.00000 -0.00024 0.00110 0.00086 1.11087 D184 -3.09159 0.00000 -0.00022 0.00108 0.00086 -3.09073 D185 -2.58745 0.00000 0.00019 0.00004 0.00022 -2.58723 D186 1.57505 0.00000 0.00024 -0.00011 0.00013 1.57518 D187 -0.51040 -0.00001 0.00023 -0.00014 0.00009 -0.51031 D188 1.67530 0.00001 0.00022 0.00017 0.00039 1.67570 D189 -0.44537 0.00001 0.00027 0.00002 0.00030 -0.44508 D190 -2.53083 0.00000 0.00026 -0.00001 0.00026 -2.53057 D191 -0.53043 0.00002 0.00023 0.00005 0.00028 -0.53015 D192 -2.65111 0.00002 0.00028 -0.00010 0.00018 -2.65093 D193 1.54662 0.00001 0.00027 -0.00013 0.00014 1.54676 D194 -0.66896 -0.00002 -0.00023 -0.00008 -0.00031 -0.66927 D195 -2.71990 -0.00002 -0.00023 0.00007 -0.00016 -2.72006 D196 1.56420 0.00001 -0.00019 0.00005 -0.00014 1.56406 D197 2.45296 -0.00003 -0.00041 -0.00251 -0.00291 2.45005 D198 -0.71796 -0.00002 -0.00067 -0.00303 -0.00370 -0.72166 D199 -1.76116 -0.00002 -0.00035 -0.00260 -0.00295 -1.76411 D200 1.35110 -0.00001 -0.00062 -0.00312 -0.00374 1.34736 D201 0.21804 -0.00006 -0.00042 -0.00268 -0.00311 0.21494 D202 -2.95288 -0.00005 -0.00069 -0.00320 -0.00389 -2.95677 D203 1.60311 -0.00001 0.00039 -0.00026 0.00013 1.60323 D204 -0.49242 -0.00001 0.00032 -0.00011 0.00021 -0.49221 D205 -2.56570 0.00001 0.00033 -0.00004 0.00028 -2.56541 D206 -0.46131 -0.00001 0.00049 -0.00051 -0.00003 -0.46134 D207 -2.55684 -0.00001 0.00042 -0.00037 0.00006 -2.55678 D208 1.65307 0.00001 0.00043 -0.00030 0.00013 1.65320 D209 -2.56507 0.00001 0.00044 -0.00024 0.00021 -2.56486 D210 1.62258 0.00001 0.00038 -0.00009 0.00029 1.62288 D211 -0.45069 0.00003 0.00038 -0.00002 0.00037 -0.45032 D212 1.16857 0.00002 -0.00019 0.00031 0.00012 1.16869 D213 -0.92011 0.00001 -0.00011 0.00008 -0.00003 -0.92014 D214 -2.95852 -0.00005 -0.00014 -0.00012 -0.00026 -2.95877 D215 0.56954 -0.00001 0.00008 0.00013 0.00021 0.56974 D216 2.70359 -0.00001 0.00008 0.00020 0.00027 2.70387 D217 -1.54449 0.00003 0.00003 0.00046 0.00049 -1.54400 D218 -0.60866 0.00000 -0.00042 0.00047 0.00005 -0.60862 D219 1.42072 0.00000 -0.00046 0.00038 -0.00008 1.42064 D220 -2.85571 -0.00001 -0.00046 0.00030 -0.00016 -2.85587 D221 1.47856 0.00000 -0.00036 0.00030 -0.00006 1.47849 D222 -2.77525 -0.00001 -0.00040 0.00021 -0.00019 -2.77543 D223 -0.76849 -0.00001 -0.00040 0.00013 -0.00027 -0.76876 D224 -2.69073 0.00000 -0.00035 0.00021 -0.00014 -2.69088 D225 -0.66135 -0.00001 -0.00039 0.00012 -0.00027 -0.66162 D226 1.34541 -0.00001 -0.00039 0.00004 -0.00035 1.34506 D227 -2.97752 -0.00001 0.00076 -0.00253 -0.00177 -2.97929 D228 -0.85250 -0.00001 0.00073 -0.00232 -0.00160 -0.85409 D229 1.25187 0.00000 0.00075 -0.00242 -0.00167 1.25019 D230 -1.00154 -0.00001 0.00007 -0.00038 -0.00031 -1.00184 D231 1.08439 -0.00002 0.00004 -0.00030 -0.00026 1.08413 D232 -3.11866 -0.00001 0.00004 -0.00036 -0.00032 -3.11898 D233 -3.02837 0.00000 0.00007 -0.00022 -0.00015 -3.02852 D234 -0.94244 -0.00001 0.00003 -0.00014 -0.00010 -0.94254 D235 1.13769 0.00000 0.00004 -0.00020 -0.00016 1.13753 D236 1.21296 0.00001 0.00008 -0.00019 -0.00010 1.21286 D237 -2.98429 0.00000 0.00005 -0.00011 -0.00006 -2.98435 D238 -0.90416 0.00000 0.00006 -0.00017 -0.00012 -0.90428 D239 1.10051 -0.00001 -0.00003 -0.00048 -0.00051 1.09999 D240 -1.10909 -0.00002 -0.00005 -0.00064 -0.00070 -1.10979 D241 3.11905 -0.00002 -0.00002 -0.00062 -0.00064 3.11841 D242 -0.01120 -0.00006 -0.00051 -0.00107 -0.00158 -0.01278 D243 -3.12372 -0.00007 -0.00024 -0.00056 -0.00080 -3.12452 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.007920 0.001800 NO RMS Displacement 0.001306 0.001200 NO Predicted change in Energy=-8.346554D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:39:59 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 -7.211987 0.002224 0.968297 2 6 0 -5.559751 0.285664 -0.717205 3 6 0 -6.317172 1.552935 -1.134106 4 6 0 -7.824381 1.274677 -1.083452 5 6 0 -8.157391 0.597331 0.219825 6 1 0 -6.024524 1.820240 -2.151571 7 1 0 -8.352003 2.237646 -1.147489 8 1 0 -9.174307 0.604760 0.597859 9 1 0 -5.853791 -0.572126 -1.333661 10 8 0 -5.886023 -0.041791 0.648257 11 8 0 -4.196237 0.555912 -0.842401 12 8 0 -5.959037 2.653788 -0.305350 13 1 0 -6.344875 2.505362 0.575749 14 8 0 -8.121618 0.468608 -2.230032 15 1 0 -8.997785 0.072879 -2.099684 16 6 0 -7.553250 -0.626778 2.298860 17 8 0 -6.968506 -1.790093 2.636259 18 8 0 -8.335922 -0.093850 3.051347 19 6 0 -6.371994 -2.661198 1.654920 20 1 0 -5.334208 -2.393788 1.461300 21 1 0 -6.431709 -3.660222 2.089989 22 1 0 -6.929737 -2.641985 0.714154 23 6 0 -2.267780 -0.908180 -0.609430 24 6 0 -0.776127 0.842359 -1.234769 25 6 0 -1.608936 1.912860 -0.506759 26 6 0 -2.472424 1.296793 0.615570 27 6 0 -3.228690 0.055839 0.089956 28 1 0 -1.570678 -1.305380 0.146829 29 1 0 -2.278883 2.360922 -1.246788 30 1 0 -1.809966 0.975885 1.430862 31 1 0 -3.722423 -0.445664 0.921870 32 1 0 -0.328857 1.248065 -2.145330 33 8 0 -1.531685 -0.266072 -1.650776 34 8 0 0.268119 0.469194 -0.329487 35 8 0 -0.773394 2.960273 -0.045997 36 1 0 -0.093480 2.547053 0.512312 37 8 0 -3.361899 2.227855 1.178983 38 1 0 -4.037554 2.433266 0.501630 39 6 0 -2.989677 -2.117476 -1.198566 40 8 0 -2.290198 -2.698189 -2.176859 41 8 0 -4.050935 -2.533968 -0.776135 42 6 0 -2.885700 -3.876693 -2.753153 43 1 0 -3.012525 -4.650690 -1.992045 44 1 0 -3.858823 -3.636168 -3.188061 45 1 0 -2.189010 -4.203468 -3.524513 46 6 0 2.654801 0.503753 -0.733183 47 6 0 3.642047 -0.888339 0.909924 48 6 0 2.908163 -2.034373 0.164022 49 6 0 1.448006 -1.646524 -0.091921 50 6 0 1.349832 -0.299473 -0.882708 51 1 0 3.401429 0.078957 -1.413627 52 1 0 2.918964 -2.911838 0.824166 53 1 0 0.977477 -2.439357 -0.685567 54 1 0 1.159725 -0.494425 -1.939550 55 1 0 3.528086 -0.997858 1.990968 56 8 0 3.108483 0.401544 0.618096 57 8 0 5.000164 -0.944569 0.542703 58 8 0 3.501255 -2.335760 -1.084283 59 1 0 4.407916 -2.635517 -0.895079 60 8 0 0.804794 -1.558561 1.173573 61 1 0 0.379684 -0.683697 1.197895 62 6 0 2.430492 1.948237 -1.154663 63 8 0 2.646562 2.840243 -0.179832 64 8 0 2.079084 2.223366 -2.282130 65 6 0 2.369221 4.216415 -0.537760 66 1 0 2.964574 4.508973 -1.405185 67 1 0 1.305801 4.324455 -0.760949 68 1 0 2.645986 4.799707 0.340084 69 6 0 7.310967 -1.317540 1.151122 70 6 0 7.533350 0.526215 -0.399457 71 6 0 6.642696 1.480604 0.423845 72 6 0 6.194242 0.832853 1.745725 73 6 0 5.964703 -0.674570 1.561507 74 1 0 7.833067 -1.619648 2.066386 75 1 0 5.755004 1.727490 -0.175387 76 1 0 7.023488 0.948184 2.453326 77 1 0 5.623920 -1.116783 2.504887 78 1 0 6.918508 -0.059777 -1.092027 79 8 0 8.201757 -0.403999 0.502864 80 8 0 8.494696 1.180532 -1.128841 81 1 0 8.751010 1.966484 -0.610431 82 8 0 7.402155 2.657030 0.677721 83 1 0 6.900978 3.189791 1.316198 84 8 0 5.103762 1.530991 2.314929 85 1 0 4.346128 1.467985 1.697503 86 6 0 7.139756 -2.593344 0.294644 87 8 0 8.032838 -2.687616 -0.699720 88 8 0 6.306727 -3.442462 0.513692 89 1 0 8.596460 -1.883204 -0.647957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1288181 0.0230138 0.0216805 Leave Link 202 at Sat Mar 29 19:39:59 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 7775.3581333125 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 Sat Mar 29 19:39:59 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= 698 699 699 699 699 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:40:01 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 Sat Mar 29 19:40:01 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= 0.000016 -0.000114 0.000220 Rot= 1.000000 0.000002 0.000005 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 Sat Mar 29 19:40:03 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= -2856.97334573693 DIIS: error= 1.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97334573693 IErMin= 1 ErrMin= 1.64D-04 ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.01D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 1.397 Goal= None Shift= 0.000 RMSDP=6.68D-06 MaxDP=8.70D-04 OVMax= 9.88D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.68D-06 CP: 1.00D+00 E= -2856.97336449621 Delta-E= -0.000018759289 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97336449621 IErMin= 2 ErrMin= 1.76D-05 ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-01 0.104D+01 Coeff: -0.436D-01 0.104D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=1.47D-04 DE=-1.88D-05 OVMax= 1.58D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 1.00D+00 1.05D+00 E= -2856.97336454792 Delta-E= -0.000000051707 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97336454792 IErMin= 2 ErrMin= 1.76D-05 ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-07 BMatP= 2.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-01 0.598D+00 0.445D+00 Coeff: -0.432D-01 0.598D+00 0.445D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.54D-07 MaxDP=1.00D-04 DE=-5.17D-08 OVMax= 1.46D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.65D-07 CP: 1.00D+00 1.07D+00 4.90D-01 E= -2856.97336480220 Delta-E= -0.000000254278 Rises=F Damp=F DIIS: error= 8.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97336480220 IErMin= 4 ErrMin= 8.72D-06 ErrMax= 8.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-08 BMatP= 2.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-01 0.213D+00 0.283D+00 0.523D+00 Coeff: -0.190D-01 0.213D+00 0.283D+00 0.523D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=3.53D-05 DE=-2.54D-07 OVMax= 5.15D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 1.08D+00 5.41D-01 6.04D-01 E= -2856.97336483711 Delta-E= -0.000000034908 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97336483711 IErMin= 5 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-09 BMatP= 4.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-02 0.724D-01 0.125D+00 0.301D+00 0.509D+00 Coeff: -0.711D-02 0.724D-01 0.125D+00 0.301D+00 0.509D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.47D-08 MaxDP=6.60D-06 DE=-3.49D-08 OVMax= 1.14D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.15D-08 CP: 1.00D+00 1.08D+00 5.60D-01 6.58D-01 6.39D-01 E= -2856.97336484017 Delta-E= -0.000000003063 Rises=F Damp=F DIIS: error= 4.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97336484017 IErMin= 6 ErrMin= 4.86D-07 ErrMax= 4.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-10 BMatP= 4.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.946D-03 0.584D-02 0.245D-01 0.844D-01 0.279D+00 0.607D+00 Coeff: -0.946D-03 0.584D-02 0.245D-01 0.844D-01 0.279D+00 0.607D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.73D-08 MaxDP=2.76D-06 DE=-3.06D-09 OVMax= 2.85D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.64D-08 CP: 1.00D+00 1.08D+00 5.63D-01 6.71D-01 7.03D-01 CP: 6.56D-01 E= -2856.97336484030 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97336484030 IErMin= 7 ErrMin= 1.83D-07 ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-11 BMatP= 4.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-03-0.675D-02-0.267D-02 0.958D-02 0.985D-01 0.351D+00 Coeff-Com: 0.550D+00 Coeff: 0.391D-03-0.675D-02-0.267D-02 0.958D-02 0.985D-01 0.351D+00 Coeff: 0.550D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=9.62D-07 DE=-1.26D-10 OVMax= 1.21D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.15D-09 CP: 1.00D+00 1.08D+00 5.63D-01 6.73D-01 7.14D-01 CP: 7.24D-01 5.86D-01 E= -2856.97336484036 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 8.82D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2856.97336484036 IErMin= 8 ErrMin= 8.82D-08 ErrMax= 8.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-12 BMatP= 6.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-03-0.494D-02-0.408D-02-0.188D-02 0.367D-01 0.166D+00 Coeff-Com: 0.344D+00 0.464D+00 Coeff: 0.335D-03-0.494D-02-0.408D-02-0.188D-02 0.367D-01 0.166D+00 Coeff: 0.344D+00 0.464D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.72D-09 MaxDP=4.07D-07 DE=-6.91D-11 OVMax= 6.85D-07 SCF Done: E(RB3LYP) = -2856.97336484 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0086 KE= 2.832500732716D+03 PE=-2.224272002111D+04 EE= 8.777887790243D+03 Leave Link 502 at Sat Mar 29 19:42:35 2014, MaxMem= 1048576000 cpu: 1210.0 (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 Sat Mar 29 19:42:36 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 Sat Mar 29 19:42:36 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 Sat Mar 29 19:43:30 2014, MaxMem= 1048576000 cpu: 436.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.43254916D-01-2.61370749D-01-6.69066660D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018724 -0.000010989 0.000003877 2 6 -0.000039879 -0.000008689 0.000026338 3 6 -0.000008609 0.000004984 -0.000001329 4 6 0.000012514 0.000018568 0.000004105 5 6 -0.000010119 -0.000002180 0.000000580 6 1 0.000006207 -0.000000304 -0.000008585 7 1 -0.000008702 0.000001075 -0.000001266 8 1 -0.000001703 0.000004894 0.000010365 9 1 0.000013022 -0.000017243 -0.000001237 10 8 0.000012537 0.000013766 -0.000027881 11 8 0.000078987 0.000006375 0.000016728 12 8 -0.000026025 0.000006699 0.000005947 13 1 0.000008368 -0.000008263 -0.000004924 14 8 0.000004918 -0.000017768 0.000011409 15 1 -0.000005007 0.000007600 -0.000009514 16 6 -0.000062100 0.000000881 -0.000024699 17 8 0.000005590 0.000014820 0.000001590 18 8 0.000015399 0.000019735 0.000025320 19 6 0.000015392 -0.000039306 -0.000016358 20 1 0.000008659 -0.000014363 0.000007304 21 1 0.000010878 -0.000000197 0.000009729 22 1 -0.000007584 0.000004477 0.000001319 23 6 -0.000000734 0.000044215 -0.000017488 24 6 0.000063641 -0.000019086 0.000022737 25 6 -0.000010437 0.000001390 0.000013335 26 6 0.000030940 -0.000020090 0.000006294 27 6 -0.000063273 0.000014785 -0.000060499 28 1 -0.000002142 -0.000005563 0.000015037 29 1 -0.000013279 0.000009429 0.000000103 30 1 0.000002786 0.000008266 0.000008127 31 1 0.000001171 -0.000021905 0.000020753 32 1 -0.000001807 0.000015361 -0.000012792 33 8 -0.000013797 -0.000023732 -0.000009447 34 8 -0.000049957 0.000051349 0.000005570 35 8 0.000023101 -0.000001886 -0.000023022 36 1 -0.000010827 0.000006089 0.000008559 37 8 0.000007679 -0.000000190 0.000015679 38 1 0.000002328 0.000009794 -0.000009696 39 6 -0.000016361 -0.000022561 0.000031119 40 8 0.000008491 -0.000003590 -0.000007681 41 8 -0.000013097 0.000007647 -0.000006104 42 6 0.000001897 0.000000720 0.000003587 43 1 -0.000000736 -0.000004257 0.000006009 44 1 -0.000006112 0.000004048 -0.000000395 45 1 0.000006480 0.000000500 -0.000003390 46 6 0.000001612 -0.000007651 0.000046602 47 6 0.000002208 0.000000578 0.000000727 48 6 -0.000014127 0.000012827 -0.000010102 49 6 0.000038049 0.000036863 -0.000027523 50 6 0.000020064 -0.000069297 -0.000015648 51 1 0.000000962 -0.000005868 -0.000008764 52 1 0.000002823 -0.000015347 0.000006947 53 1 -0.000025059 -0.000001532 -0.000000396 54 1 0.000006476 0.000003467 -0.000006643 55 1 -0.000005077 0.000008217 0.000013273 56 8 0.000006761 0.000016113 -0.000012985 57 8 0.000006042 -0.000055926 -0.000017493 58 8 -0.000010363 -0.000020129 0.000001881 59 1 -0.000002109 0.000014289 -0.000006185 60 8 0.000012596 -0.000019849 0.000006465 61 1 -0.000006323 0.000010807 0.000005365 62 6 -0.000022700 0.000015923 -0.000114132 63 8 0.000013911 0.000022504 0.000041051 64 8 -0.000004714 -0.000009810 0.000062864 65 6 -0.000014514 -0.000033868 -0.000013058 66 1 0.000009986 0.000003366 -0.000002362 67 1 -0.000006151 0.000002525 0.000000650 68 1 0.000003970 0.000010201 0.000005459 69 6 -0.000014385 -0.000006206 -0.000023427 70 6 0.000005974 0.000022328 0.000000010 71 6 0.000003634 0.000024407 0.000034562 72 6 -0.000003119 0.000019796 -0.000019489 73 6 0.000025132 0.000032568 0.000030517 74 1 -0.000009146 -0.000026264 0.000003727 75 1 -0.000016978 0.000011685 -0.000018850 76 1 0.000008915 -0.000005085 0.000002177 77 1 -0.000001176 -0.000003690 0.000001256 78 1 -0.000031946 -0.000009767 0.000007894 79 8 -0.000019096 0.000020449 -0.000031384 80 8 0.000016005 0.000001445 -0.000007516 81 1 0.000018521 0.000025859 0.000000079 82 8 -0.000004319 -0.000033965 -0.000035226 83 1 -0.000009461 -0.000000634 0.000015610 84 8 -0.000000976 -0.000012205 0.000005140 85 1 -0.000011082 -0.000001716 0.000003435 86 6 0.000079498 -0.000031599 0.000085760 87 8 -0.000033698 0.000015583 -0.000066093 88 8 -0.000042130 0.000045489 -0.000019375 89 1 0.000038087 -0.000042189 0.000039983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114132 RMS 0.000022643 Leave Link 716 at Sat Mar 29 19:43:30 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 0.000107771 RMS 0.000016097 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 = .16097D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 DE= -2.84D-07 DEPred=-8.35D-07 R= 3.41D-01 Trust test= 3.41D-01 RLast= 1.18D-02 DXMaxT set to 1.89D+00 ITU= 0 1 1 1 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 -1 0 0 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00134 0.00208 0.00294 0.00394 0.00457 Eigenvalues --- 0.00502 0.00574 0.00627 0.00680 0.00698 Eigenvalues --- 0.00778 0.00874 0.00959 0.00992 0.01104 Eigenvalues --- 0.01230 0.01275 0.01288 0.01315 0.01376 Eigenvalues --- 0.01396 0.01452 0.01511 0.01535 0.01546 Eigenvalues --- 0.01561 0.01575 0.01759 0.01826 0.01853 Eigenvalues --- 0.01887 0.02020 0.02238 0.02314 0.02392 Eigenvalues --- 0.02601 0.02818 0.02974 0.03025 0.03231 Eigenvalues --- 0.03269 0.03379 0.03629 0.03677 0.03897 Eigenvalues --- 0.04021 0.04324 0.04340 0.04419 0.04454 Eigenvalues --- 0.04497 0.04563 0.04605 0.04717 0.04804 Eigenvalues --- 0.04860 0.04925 0.04951 0.04995 0.05077 Eigenvalues --- 0.05177 0.05237 0.05334 0.05430 0.05494 Eigenvalues --- 0.05537 0.05644 0.05714 0.05906 0.05957 Eigenvalues --- 0.06026 0.06049 0.06209 0.06253 0.06433 Eigenvalues --- 0.06496 0.06678 0.06708 0.06772 0.06914 Eigenvalues --- 0.06974 0.07072 0.07165 0.07188 0.07226 Eigenvalues --- 0.07260 0.07385 0.07533 0.07741 0.08450 Eigenvalues --- 0.08550 0.08661 0.08795 0.08917 0.09535 Eigenvalues --- 0.09599 0.09948 0.10093 0.10226 0.10259 Eigenvalues --- 0.10341 0.10542 0.10694 0.10764 0.10967 Eigenvalues --- 0.11844 0.11866 0.11956 0.12435 0.12842 Eigenvalues --- 0.13454 0.14640 0.15405 0.15619 0.15782 Eigenvalues --- 0.15905 0.15929 0.15981 0.15987 0.15998 Eigenvalues --- 0.16001 0.16006 0.16007 0.16018 0.16023 Eigenvalues --- 0.16026 0.16058 0.16115 0.16201 0.16282 Eigenvalues --- 0.16373 0.16658 0.16757 0.16977 0.17101 Eigenvalues --- 0.17412 0.17631 0.17811 0.18768 0.18964 Eigenvalues --- 0.19303 0.19801 0.19848 0.20256 0.20351 Eigenvalues --- 0.20761 0.20814 0.21312 0.21705 0.22153 Eigenvalues --- 0.22820 0.23342 0.23743 0.23965 0.24448 Eigenvalues --- 0.24803 0.24928 0.25010 0.25052 0.25173 Eigenvalues --- 0.25325 0.25549 0.25643 0.25863 0.26316 Eigenvalues --- 0.26519 0.26683 0.26865 0.27371 0.27455 Eigenvalues --- 0.27566 0.27664 0.27766 0.28017 0.28288 Eigenvalues --- 0.28750 0.28841 0.29585 0.30181 0.30498 Eigenvalues --- 0.30533 0.30633 0.30674 0.30696 0.30733 Eigenvalues --- 0.30750 0.30798 0.30861 0.30893 0.30915 Eigenvalues --- 0.30927 0.31047 0.31141 0.31148 0.31171 Eigenvalues --- 0.31320 0.31393 0.31555 0.31645 0.31682 Eigenvalues --- 0.31763 0.31788 0.31864 0.31908 0.31940 Eigenvalues --- 0.31948 0.31972 0.32219 0.32459 0.32659 Eigenvalues --- 0.33696 0.34218 0.35111 0.36360 0.37683 Eigenvalues --- 0.38296 0.38582 0.39348 0.40051 0.40677 Eigenvalues --- 0.40783 0.40892 0.41169 0.41619 0.41719 Eigenvalues --- 0.41930 0.42160 0.42552 0.43161 0.43440 Eigenvalues --- 0.43592 0.43850 0.44039 0.44281 0.44520 Eigenvalues --- 0.44772 0.44870 0.45405 0.47778 0.48590 Eigenvalues --- 0.51048 0.51991 0.52363 0.52752 0.53216 Eigenvalues --- 0.53265 0.53376 0.53546 0.53769 0.53952 Eigenvalues --- 0.54019 0.54107 0.54249 0.54384 0.54434 Eigenvalues --- 0.54947 0.60676 0.88608 0.89891 0.90983 Eigenvalues --- 0.91482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.90123791D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.37D-05 SmlDif= 1.00D-05 RMS Error= 0.4379572665D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.59182 0.36121 0.04209 -0.01711 0.02199 Iteration 1 RMS(Cart)= 0.00104474 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 4.99D-03 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54107 0.00001 0.00000 0.00001 0.00001 2.54107 R2 2.57900 0.00001 0.00008 -0.00011 -0.00002 2.57898 R3 2.85499 0.00001 0.00000 0.00001 0.00001 2.85500 R4 2.89903 0.00002 0.00001 0.00002 0.00002 2.89906 R5 2.07206 0.00001 0.00003 -0.00002 0.00001 2.07207 R6 2.72420 -0.00002 -0.00013 0.00014 0.00001 2.72422 R7 2.63742 0.00004 0.00013 -0.00012 0.00001 2.63743 R8 2.89793 0.00000 0.00000 0.00000 0.00000 2.89793 R9 2.06347 0.00001 0.00001 0.00001 0.00002 2.06348 R10 2.69044 -0.00001 0.00002 -0.00005 -0.00003 2.69041 R11 2.84605 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0.00016 0.00023 1.08436 D232 -3.11898 0.00001 0.00011 0.00012 0.00023 -3.11875 D233 -3.02852 0.00001 0.00001 0.00034 0.00035 -3.02817 D234 -0.94254 0.00000 -0.00001 0.00030 0.00028 -0.94226 D235 1.13753 0.00000 0.00003 0.00026 0.00029 1.13782 D236 1.21286 0.00002 -0.00001 0.00043 0.00042 1.21328 D237 -2.98435 0.00001 -0.00003 0.00039 0.00036 -2.98400 D238 -0.90428 0.00001 0.00001 0.00035 0.00036 -0.90392 D239 1.09999 0.00000 0.00016 -0.00040 -0.00023 1.09976 D240 -1.10979 0.00000 0.00025 -0.00058 -0.00032 -1.11011 D241 3.11841 0.00001 0.00023 -0.00046 -0.00023 3.11818 D242 -0.01278 0.00008 0.00056 0.00050 0.00106 -0.01171 D243 -3.12452 0.00004 0.00033 0.00021 0.00054 -3.12398 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004987 0.001800 NO RMS Displacement 0.001045 0.001200 YES Predicted change in Energy=-4.772606D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:43:31 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 -7.211577 0.002218 0.968377 2 6 0 -5.559526 0.285848 -0.717374 3 6 0 -6.317420 1.552817 -1.134381 4 6 0 -7.824547 1.274148 -1.083506 5 6 0 -8.157220 0.597097 0.220020 6 1 0 -6.024926 1.820050 -2.151921 7 1 0 -8.352438 2.236950 -1.147814 8 1 0 -9.174019 0.604651 0.598381 9 1 0 -5.853098 -0.572163 -1.333754 10 8 0 -5.885674 -0.041649 0.648117 11 8 0 -4.196127 0.556772 -0.842426 12 8 0 -5.959552 2.653889 -0.305829 13 1 0 -6.344976 2.505253 0.575408 14 8 0 -8.121675 0.467608 -2.229801 15 1 0 -8.998017 0.072226 -2.099572 16 6 0 -7.552440 -0.626243 2.299304 17 8 0 -6.968233 -1.789848 2.636719 18 8 0 -8.334084 -0.092480 3.052270 19 6 0 -6.372874 -2.661870 1.655432 20 1 0 -5.335173 -2.394950 1.460669 21 1 0 -6.432453 -3.660531 2.091353 22 1 0 -6.931543 -2.643184 0.715206 23 6 0 -2.267831 -0.907684 -0.609464 24 6 0 -0.775790 0.842428 -1.235266 25 6 0 -1.608425 1.913234 -0.507474 26 6 0 -2.471985 1.297602 0.615030 27 6 0 -3.228529 0.056650 0.089768 28 1 0 -1.570872 -1.304905 0.146929 29 1 0 -2.278370 2.361245 -1.247549 30 1 0 -1.809638 0.976903 1.430496 31 1 0 -3.722195 -0.444641 0.921879 32 1 0 -0.328587 1.247862 -2.145995 33 8 0 -1.531558 -0.266014 -1.650941 34 8 0 0.268442 0.469397 -0.329970 35 8 0 -0.772702 2.960655 -0.047025 36 1 0 -0.092973 2.547526 0.511572 37 8 0 -3.361335 2.229044 1.178051 38 1 0 -4.036969 2.434142 0.500585 39 6 0 -2.989952 -2.117000 -1.198329 40 8 0 -2.290279 -2.698392 -2.176070 41 8 0 -4.051439 -2.533043 -0.776021 42 6 0 -2.885890 -3.876998 -2.752039 43 1 0 -3.013239 -4.650610 -1.990620 44 1 0 -3.858774 -3.636373 -3.187441 45 1 0 -2.188979 -4.204320 -3.522974 46 6 0 2.655137 0.503385 -0.733515 47 6 0 3.642073 -0.889040 0.909510 48 6 0 2.907958 -2.034804 0.163382 49 6 0 1.447874 -1.646607 -0.092276 50 6 0 1.350007 -0.299604 -0.883105 51 1 0 3.401692 0.078525 -1.414002 52 1 0 2.918698 -2.912459 0.823303 53 1 0 0.976891 -2.439317 -0.685737 54 1 0 1.159925 -0.494503 -1.939964 55 1 0 3.527921 -0.998586 1.990542 56 8 0 3.108828 0.401004 0.617750 57 8 0 5.000221 -0.945522 0.542479 58 8 0 3.500761 -2.335935 -1.085119 59 1 0 4.407595 -2.635341 -0.896216 60 8 0 0.805022 -1.558356 1.173409 61 1 0 0.380446 -0.683213 1.197893 62 6 0 2.430933 1.947952 -1.154880 63 8 0 2.647586 2.839844 -0.180033 64 8 0 2.078983 2.223217 -2.282118 65 6 0 2.370417 4.216088 -0.537817 66 1 0 2.965557 4.508548 -1.405426 67 1 0 1.306937 4.324381 -0.760626 68 1 0 2.647637 4.799295 0.339952 69 6 0 7.311221 -1.317459 1.150571 70 6 0 7.532638 0.527298 -0.399097 71 6 0 6.641239 1.480687 0.424595 72 6 0 6.193523 0.832073 1.746279 73 6 0 5.964664 -0.675382 1.561373 74 1 0 7.833395 -1.619901 2.065697 75 1 0 5.753254 1.726996 -0.174487 76 1 0 7.022983 0.947367 2.453644 77 1 0 5.624165 -1.118205 2.504571 78 1 0 6.918177 -0.058668 -1.092062 79 8 0 8.201495 -0.403067 0.502771 80 8 0 8.493753 1.182681 -1.127865 81 1 0 8.749609 1.968415 -0.608879 82 8 0 7.399609 2.657698 0.678765 83 1 0 6.898561 3.189149 1.318457 84 8 0 5.102984 1.529428 2.316318 85 1 0 4.345160 1.466669 1.699093 86 6 0 7.140560 -2.592867 0.293456 87 8 0 8.034618 -2.687087 -0.700062 88 8 0 6.306722 -3.441552 0.511053 89 1 0 8.599061 -1.883360 -0.646858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1288153 0.0230151 0.0216818 Leave Link 202 at Sat Mar 29 19:43:31 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 7775.4376710163 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 Sat Mar 29 19:43:31 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= 698 699 699 699 699 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:43:34 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 Sat Mar 29 19:43:34 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= 0.000078 0.000190 -0.000131 Rot= 1.000000 -0.000009 -0.000007 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Sat Mar 29 19:43:36 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= -2856.97335741253 DIIS: error= 6.99D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97335741253 IErMin= 1 ErrMin= 6.99D-05 ErrMax= 6.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-06 BMatP= 4.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.397 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=3.44D-04 OVMax= 4.18D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.24D-06 CP: 1.00D+00 E= -2856.97336522989 Delta-E= -0.000007817362 Rises=F Damp=F DIIS: error= 6.94D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97336522989 IErMin= 2 ErrMin= 6.94D-06 ErrMax= 6.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-08 BMatP= 4.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-01 0.105D+01 Coeff: -0.546D-01 0.105D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.14D-07 MaxDP=4.50D-05 DE=-7.82D-06 OVMax= 8.20D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 7.68D-07 CP: 1.00D+00 1.06D+00 E= -2856.97336526285 Delta-E= -0.000000032955 Rises=F Damp=F DIIS: error= 9.21D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97336526285 IErMin= 2 ErrMin= 6.94D-06 ErrMax= 9.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 8.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-01 0.596D+00 0.448D+00 Coeff: -0.438D-01 0.596D+00 0.448D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.53D-07 MaxDP=2.98D-05 DE=-3.30D-08 OVMax= 5.94D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.47D-07 CP: 1.00D+00 1.08D+00 5.15D-01 E= -2856.97336534311 Delta-E= -0.000000080259 Rises=F Damp=F DIIS: error= 2.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97336534311 IErMin= 4 ErrMin= 2.91D-06 ErrMax= 2.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 8.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.199D+00 0.261D+00 0.557D+00 Coeff: -0.171D-01 0.199D+00 0.261D+00 0.557D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=1.37D-05 DE=-8.03D-08 OVMax= 2.40D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.01D-08 CP: 1.00D+00 1.08D+00 5.56D-01 6.69D-01 E= -2856.97336535011 Delta-E= -0.000000007007 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97336535011 IErMin= 5 ErrMin= 1.30D-06 ErrMax= 1.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-02 0.659D-01 0.117D+00 0.337D+00 0.486D+00 Coeff: -0.621D-02 0.659D-01 0.117D+00 0.337D+00 0.486D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.00D-08 MaxDP=5.43D-06 DE=-7.01D-09 OVMax= 7.49D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.04D-08 CP: 1.00D+00 1.08D+00 5.74D-01 7.21D-01 6.12D-01 E= -2856.97336535098 Delta-E= -0.000000000864 Rises=F Damp=F DIIS: error= 3.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97336535098 IErMin= 6 ErrMin= 3.68D-07 ErrMax= 3.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-03 0.226D-02 0.220D-01 0.987D-01 0.280D+00 0.597D+00 Coeff: -0.564D-03 0.226D-02 0.220D-01 0.987D-01 0.280D+00 0.597D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=1.54D-06 DE=-8.64D-10 OVMax= 2.15D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.44D-09 CP: 1.00D+00 1.08D+00 5.76D-01 7.35D-01 6.73D-01 CP: 6.51D-01 E= -2856.97336535134 Delta-E= -0.000000000364 Rises=F Damp=F DIIS: error= 8.10D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97336535134 IErMin= 7 ErrMin= 8.10D-08 ErrMax= 8.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-03-0.703D-02-0.174D-02 0.155D-01 0.102D+00 0.331D+00 Coeff-Com: 0.560D+00 Coeff: 0.419D-03-0.703D-02-0.174D-02 0.155D-01 0.102D+00 0.331D+00 Coeff: 0.560D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.15D-09 MaxDP=3.96D-07 DE=-3.64D-10 OVMax= 5.74D-07 SCF Done: E(RB3LYP) = -2856.97336535 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0086 KE= 2.832499892106D+03 PE=-2.224288320259D+04 EE= 8.777972274114D+03 Leave Link 502 at Sat Mar 29 19:45:51 2014, MaxMem= 1048576000 cpu: 1082.1 (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 Sat Mar 29 19:45:52 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 Sat Mar 29 19:45:52 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 Sat Mar 29 19:46:47 2014, MaxMem= 1048576000 cpu: 437.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.42219187D-01-2.65848840D-01-6.66935926D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004817 0.000004251 0.000001378 2 6 -0.000048733 -0.000003408 0.000024640 3 6 -0.000004949 -0.000001551 -0.000009071 4 6 0.000003839 0.000008312 -0.000001834 5 6 -0.000003291 0.000000585 0.000002554 6 1 0.000000962 -0.000000916 -0.000003627 7 1 -0.000006872 -0.000000445 0.000002106 8 1 -0.000000131 0.000001206 0.000003873 9 1 0.000011560 -0.000005755 0.000002673 10 8 0.000008195 -0.000017655 -0.000017887 11 8 0.000064861 -0.000000022 0.000002356 12 8 -0.000022611 0.000007264 0.000000926 13 1 0.000009451 -0.000003276 0.000002875 14 8 0.000010510 -0.000012962 0.000008228 15 1 -0.000002894 0.000008417 -0.000004813 16 6 -0.000021872 -0.000003274 -0.000005507 17 8 0.000004474 0.000004036 -0.000004356 18 8 0.000006052 0.000009679 0.000010539 19 6 0.000007956 -0.000005921 -0.000000046 20 1 0.000010079 0.000001444 -0.000000261 21 1 0.000004904 0.000000551 0.000004788 22 1 -0.000008179 0.000008647 -0.000004373 23 6 -0.000003138 0.000032557 -0.000010656 24 6 0.000042264 -0.000007379 0.000019555 25 6 -0.000004201 0.000001500 0.000007920 26 6 0.000022565 -0.000003432 0.000009307 27 6 -0.000035601 0.000000701 -0.000034006 28 1 0.000004175 -0.000001228 0.000009869 29 1 -0.000006432 0.000004320 -0.000001024 30 1 0.000003338 0.000001667 -0.000000243 31 1 0.000005546 -0.000013045 0.000009267 32 1 0.000001161 0.000009168 -0.000004304 33 8 -0.000013082 -0.000018488 -0.000011478 34 8 -0.000036462 0.000027498 0.000002033 35 8 0.000014765 -0.000004480 -0.000017375 36 1 -0.000011166 0.000002784 0.000006101 37 8 0.000003612 -0.000002626 0.000015063 38 1 -0.000005106 0.000008347 -0.000000828 39 6 -0.000003340 -0.000025804 0.000051240 40 8 0.000010352 -0.000001563 -0.000015881 41 8 -0.000012578 0.000009220 -0.000013605 42 6 0.000000159 0.000001725 0.000000615 43 1 -0.000000194 -0.000001104 0.000004095 44 1 -0.000002918 0.000000032 0.000000287 45 1 0.000002590 0.000000022 -0.000001483 46 6 -0.000006556 0.000011274 0.000032211 47 6 0.000010407 -0.000000938 0.000007384 48 6 -0.000006309 0.000006661 -0.000007078 49 6 0.000025443 0.000037890 -0.000013288 50 6 0.000020044 -0.000046827 -0.000010479 51 1 -0.000000701 -0.000003030 -0.000006967 52 1 0.000008287 -0.000007876 0.000002302 53 1 -0.000019124 0.000000777 0.000003283 54 1 0.000007102 -0.000000102 -0.000001808 55 1 -0.000003949 -0.000003222 0.000005356 56 8 -0.000008742 0.000014010 -0.000017883 57 8 -0.000013058 -0.000025148 -0.000013325 58 8 0.000001664 -0.000013900 0.000010199 59 1 0.000014367 0.000005061 -0.000000271 60 8 -0.000005092 0.000006543 -0.000002992 61 1 -0.000004681 -0.000012449 0.000005125 62 6 -0.000027947 -0.000001884 -0.000056326 63 8 0.000016730 0.000020631 0.000018172 64 8 0.000005157 -0.000002748 0.000033809 65 6 -0.000012116 -0.000027038 -0.000003961 66 1 0.000005313 0.000003241 -0.000001857 67 1 -0.000001117 0.000002973 -0.000003247 68 1 0.000001649 0.000007770 0.000001609 69 6 -0.000020434 0.000002199 -0.000021902 70 6 0.000019154 0.000010772 -0.000008450 71 6 -0.000023711 0.000006315 0.000018441 72 6 -0.000001810 0.000009515 -0.000013819 73 6 0.000002678 0.000022683 0.000006404 74 1 0.000007561 -0.000005943 0.000000220 75 1 -0.000004445 0.000005647 -0.000005863 76 1 0.000006941 -0.000002844 0.000002472 77 1 -0.000002856 -0.000000890 0.000001838 78 1 -0.000002130 -0.000003326 0.000003148 79 8 -0.000000388 -0.000007296 0.000001334 80 8 0.000004039 -0.000017223 -0.000009185 81 1 0.000002447 0.000014594 -0.000000293 82 8 0.000004287 -0.000010265 -0.000007450 83 1 -0.000004021 -0.000000427 0.000006847 84 8 -0.000010976 -0.000005374 0.000007483 85 1 0.000008794 0.000002615 -0.000011575 86 6 0.000024945 -0.000010770 0.000044727 87 8 0.000004183 0.000004491 -0.000015413 88 8 -0.000009871 -0.000002901 -0.000013606 89 1 -0.000005963 -0.000002841 -0.000004953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064861 RMS 0.000013787 Leave Link 716 at Sat Mar 29 19:46:47 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045983 RMS 0.000008536 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 = .85358D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 DE= -5.11D-07 DEPred=-4.77D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.39D-03 DXMaxT set to 1.89D+00 ITU= 0 0 1 1 1 0 1 0 0 1 1 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 -1 0 0 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00132 0.00252 0.00273 0.00423 0.00457 Eigenvalues --- 0.00507 0.00578 0.00609 0.00660 0.00718 Eigenvalues --- 0.00794 0.00868 0.00957 0.00984 0.01102 Eigenvalues --- 0.01231 0.01269 0.01277 0.01305 0.01370 Eigenvalues --- 0.01393 0.01452 0.01489 0.01542 0.01547 Eigenvalues --- 0.01559 0.01583 0.01748 0.01829 0.01851 Eigenvalues --- 0.01891 0.02025 0.02237 0.02310 0.02407 Eigenvalues --- 0.02696 0.02813 0.02957 0.03019 0.03248 Eigenvalues --- 0.03268 0.03438 0.03627 0.03675 0.03921 Eigenvalues --- 0.04007 0.04296 0.04345 0.04422 0.04475 Eigenvalues --- 0.04509 0.04563 0.04647 0.04722 0.04837 Eigenvalues --- 0.04857 0.04942 0.04976 0.05019 0.05103 Eigenvalues --- 0.05203 0.05292 0.05337 0.05485 0.05492 Eigenvalues --- 0.05547 0.05646 0.05695 0.05875 0.05953 Eigenvalues --- 0.06036 0.06064 0.06216 0.06281 0.06468 Eigenvalues --- 0.06557 0.06675 0.06710 0.06762 0.06937 Eigenvalues --- 0.06996 0.07060 0.07156 0.07186 0.07229 Eigenvalues --- 0.07261 0.07389 0.07542 0.07755 0.08456 Eigenvalues --- 0.08624 0.08687 0.08805 0.08888 0.09530 Eigenvalues --- 0.09615 0.10012 0.10076 0.10194 0.10236 Eigenvalues --- 0.10342 0.10538 0.10694 0.10767 0.11008 Eigenvalues --- 0.11800 0.11874 0.11992 0.12436 0.12856 Eigenvalues --- 0.13505 0.14697 0.15415 0.15730 0.15807 Eigenvalues --- 0.15904 0.15930 0.15978 0.15988 0.15991 Eigenvalues --- 0.15998 0.16001 0.16007 0.16018 0.16020 Eigenvalues --- 0.16047 0.16054 0.16118 0.16200 0.16283 Eigenvalues --- 0.16519 0.16720 0.16754 0.17097 0.17113 Eigenvalues --- 0.17480 0.17658 0.17876 0.18778 0.19016 Eigenvalues --- 0.19358 0.19814 0.19974 0.20226 0.20350 Eigenvalues --- 0.20747 0.21086 0.21327 0.21857 0.22184 Eigenvalues --- 0.22989 0.23435 0.23755 0.24161 0.24401 Eigenvalues --- 0.24767 0.24919 0.25018 0.25060 0.25213 Eigenvalues --- 0.25326 0.25520 0.25641 0.25853 0.26261 Eigenvalues --- 0.26524 0.26775 0.26884 0.27362 0.27519 Eigenvalues --- 0.27616 0.27697 0.27788 0.28021 0.28317 Eigenvalues --- 0.28803 0.29096 0.29928 0.30183 0.30515 Eigenvalues --- 0.30528 0.30639 0.30689 0.30713 0.30737 Eigenvalues --- 0.30756 0.30800 0.30876 0.30892 0.30922 Eigenvalues --- 0.31004 0.31062 0.31144 0.31148 0.31165 Eigenvalues --- 0.31353 0.31479 0.31617 0.31654 0.31685 Eigenvalues --- 0.31774 0.31805 0.31871 0.31907 0.31941 Eigenvalues --- 0.31948 0.31976 0.32214 0.32500 0.32666 Eigenvalues --- 0.33697 0.34022 0.35195 0.36387 0.37535 Eigenvalues --- 0.38149 0.38464 0.39216 0.40057 0.40592 Eigenvalues --- 0.40788 0.40888 0.40990 0.41407 0.41731 Eigenvalues --- 0.41936 0.42127 0.42369 0.43137 0.43421 Eigenvalues --- 0.43584 0.43780 0.43947 0.44330 0.44765 Eigenvalues --- 0.44784 0.45182 0.45471 0.48098 0.48575 Eigenvalues --- 0.51047 0.51948 0.52582 0.52740 0.53208 Eigenvalues --- 0.53266 0.53395 0.53584 0.53907 0.53950 Eigenvalues --- 0.54028 0.54121 0.54193 0.54420 0.54493 Eigenvalues --- 0.55067 0.61293 0.88607 0.89931 0.90620 Eigenvalues --- 0.91458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-7.77186659D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.20D-06 SmlDif= 1.00D-05 RMS Error= 0.2579958275D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.07945 -0.04643 -0.03626 -0.03622 0.03946 Iteration 1 RMS(Cart)= 0.00094660 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 4.11D-03 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54107 0.00000 0.00000 0.00000 0.00000 2.54108 R2 2.57898 0.00000 0.00000 -0.00004 -0.00004 2.57895 R3 2.85500 -0.00001 -0.00001 -0.00001 -0.00001 2.85498 R4 2.89906 0.00002 0.00001 0.00001 0.00003 2.89908 R5 2.07207 0.00000 0.00000 -0.00001 -0.00001 2.07206 R6 2.72422 -0.00002 -0.00001 0.00005 0.00003 2.72425 R7 2.63743 0.00005 0.00003 0.00001 0.00003 2.63747 R8 2.89793 0.00000 0.00000 -0.00001 -0.00001 2.89792 R9 2.06348 0.00000 0.00000 0.00003 0.00003 2.06352 R10 2.69041 0.00000 0.00000 -0.00003 -0.00003 2.69038 R11 2.84606 0.00000 0.00000 0.00002 0.00002 2.84608 R12 2.07852 0.00000 0.00000 0.00001 0.00001 2.07853 R13 2.70751 0.00000 0.00000 0.00002 0.00002 2.70753 R14 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R15 2.70921 -0.00001 -0.00002 -0.00007 -0.00009 2.70912 R16 1.83918 0.00000 0.00000 -0.00001 -0.00001 1.83918 R17 1.83339 0.00000 0.00000 0.00000 0.00000 1.83339 R18 2.54175 0.00000 0.00000 0.00005 0.00004 2.54179 R19 2.28557 0.00001 0.00000 0.00000 0.00000 2.28557 R20 2.72396 0.00001 0.00001 0.00007 0.00007 2.72403 R21 2.05798 0.00001 0.00000 0.00002 0.00002 2.05801 R22 2.06223 0.00000 0.00000 0.00001 0.00001 2.06224 R23 2.06706 0.00001 0.00000 0.00002 0.00002 2.06708 R24 2.89184 -0.00001 0.00000 -0.00001 -0.00001 2.89183 R25 2.08356 0.00001 0.00000 0.00004 0.00004 2.08361 R26 2.69808 0.00000 0.00000 -0.00004 -0.00004 2.69804 R27 2.88495 0.00001 0.00001 0.00003 0.00003 2.88499 R28 2.90894 0.00000 0.00001 0.00003 0.00004 2.90898 R29 2.06473 0.00001 0.00000 0.00002 0.00002 2.06475 R30 2.65412 0.00001 -0.00001 0.00012 0.00012 2.65423 R31 2.70511 -0.00003 0.00000 -0.00014 -0.00014 2.70496 R32 2.91824 0.00000 0.00000 0.00002 0.00001 2.91825 R33 2.06772 0.00001 0.00000 0.00003 0.00003 2.06775 R34 2.67751 0.00000 0.00000 0.00002 0.00002 2.67752 R35 2.92036 0.00002 0.00001 0.00000 0.00001 2.92037 R36 2.07572 0.00000 0.00000 0.00002 0.00001 2.07573 R37 2.65607 0.00001 0.00000 0.00004 0.00004 2.65611 R38 2.05920 0.00001 0.00000 0.00005 0.00005 2.05925 R39 2.71694 0.00002 0.00001 0.00007 0.00007 2.71701 R40 1.83677 -0.00001 0.00000 -0.00001 -0.00001 1.83676 R41 1.84914 0.00001 0.00000 0.00000 0.00000 1.84914 R42 2.52371 0.00002 0.00000 0.00002 0.00002 2.52373 R43 2.29755 0.00000 0.00000 0.00001 0.00001 2.29756 R44 2.72252 0.00000 0.00000 0.00000 0.00000 2.72252 R45 2.06530 0.00000 0.00000 0.00002 0.00002 2.06532 R46 2.06489 0.00000 0.00000 0.00002 0.00002 2.06491 R47 2.05899 0.00000 0.00000 0.00002 0.00002 2.05901 R48 2.90952 -0.00002 0.00000 0.00000 -0.00001 2.90951 R49 2.07088 0.00000 0.00000 0.00002 0.00002 2.07090 R50 2.70055 -0.00002 0.00000 -0.00002 -0.00002 2.70053 R51 2.87499 0.00001 0.00001 0.00003 0.00004 2.87503 R52 2.93267 -0.00001 0.00001 -0.00002 -0.00002 2.93266 R53 2.06462 0.00001 0.00000 0.00003 0.00003 2.06465 R54 2.69489 0.00002 0.00001 0.00004 0.00005 2.69494 R55 2.66074 -0.00001 0.00000 -0.00003 -0.00003 2.66071 R56 2.89560 0.00001 -0.00001 0.00000 -0.00001 2.89560 R57 2.07516 0.00001 0.00000 0.00004 0.00004 2.07521 R58 2.67304 0.00000 0.00000 0.00001 0.00000 2.67305 R59 2.95753 -0.00002 -0.00002 -0.00005 -0.00008 2.95745 R60 2.07217 0.00001 0.00000 0.00002 0.00003 2.07219 R61 2.68780 0.00001 0.00001 0.00005 0.00005 2.68786 R62 2.06237 0.00000 0.00000 0.00001 0.00001 2.06238 R63 2.69991 0.00000 0.00001 0.00004 0.00004 2.69995 R64 1.83962 0.00001 0.00000 0.00001 0.00001 1.83963 R65 1.83871 -0.00001 0.00000 0.00002 0.00002 1.83873 R66 2.53021 0.00002 0.00001 0.00005 0.00007 2.53028 R67 2.29141 -0.00003 -0.00001 -0.00003 -0.00005 2.29136 R68 2.73774 -0.00001 -0.00001 0.00001 0.00000 2.73775 R69 2.06359 0.00000 0.00000 0.00001 0.00001 2.06360 R70 2.06349 0.00000 0.00000 0.00002 0.00002 2.06351 R71 2.05925 0.00001 0.00000 0.00003 0.00003 2.05927 R72 2.92403 0.00001 0.00000 0.00005 0.00004 2.92408 R73 2.07146 0.00001 0.00000 0.00003 0.00004 2.07150 R74 2.70458 0.00000 0.00000 0.00000 0.00000 2.70459 R75 2.92171 0.00000 -0.00001 -0.00004 -0.00005 2.92166 R76 2.91656 0.00002 0.00001 0.00007 0.00008 2.91664 R77 2.07105 0.00000 0.00001 0.00002 0.00003 2.07108 R78 2.75558 0.00000 0.00001 0.00000 0.00000 2.75558 R79 2.59407 0.00001 -0.00001 0.00005 0.00005 2.59412 R80 2.90797 -0.00001 0.00000 -0.00002 -0.00003 2.90794 R81 2.07705 0.00001 0.00000 0.00005 0.00006 2.07711 R82 2.68918 -0.00001 0.00000 -0.00010 -0.00010 2.68908 R83 2.90243 0.00000 0.00001 0.00001 0.00002 2.90245 R84 2.07153 0.00001 0.00000 0.00004 0.00004 2.07157 R85 2.67283 0.00000 0.00001 -0.00004 -0.00004 2.67279 R86 2.07152 0.00000 0.00000 0.00002 0.00002 2.07153 R87 1.84400 0.00001 0.00001 0.00001 0.00001 1.84401 R88 1.83478 0.00001 0.00001 0.00002 0.00003 1.83481 R89 1.85078 0.00000 0.00000 0.00000 0.00000 1.85078 R90 2.53202 0.00001 0.00000 0.00005 0.00006 2.53208 R91 2.28563 0.00001 0.00000 0.00000 0.00000 2.28563 R92 1.85867 -0.00001 -0.00001 -0.00002 -0.00002 1.85865 A1 2.17348 0.00001 0.00000 0.00007 0.00007 2.17355 A2 2.11254 0.00002 0.00000 0.00010 0.00009 2.11264 A3 1.99605 -0.00003 0.00000 -0.00016 -0.00017 1.99589 A4 1.94032 0.00000 0.00002 0.00009 0.00011 1.94043 A5 1.91062 0.00000 -0.00001 0.00001 0.00000 1.91062 A6 1.87332 0.00003 -0.00001 -0.00001 -0.00001 1.87331 A7 1.86933 0.00000 0.00000 -0.00002 -0.00002 1.86931 A8 1.94237 -0.00002 -0.00001 0.00004 0.00002 1.94239 A9 1.92835 -0.00001 0.00002 -0.00012 -0.00010 1.92825 A10 1.90332 0.00000 0.00000 0.00001 0.00001 1.90333 A11 1.89978 0.00000 0.00000 -0.00004 -0.00003 1.89975 A12 1.93514 0.00001 0.00000 0.00002 0.00002 1.93516 A13 1.91627 0.00000 0.00000 0.00004 0.00004 1.91631 A14 1.94794 -0.00001 -0.00002 -0.00006 -0.00007 1.94787 A15 1.86054 0.00000 0.00001 0.00003 0.00004 1.86058 A16 1.90444 0.00000 -0.00001 -0.00003 -0.00004 1.90440 A17 1.88670 0.00000 0.00000 -0.00001 0.00000 1.88670 A18 1.85414 -0.00001 0.00000 -0.00002 -0.00002 1.85412 A19 1.91570 0.00000 0.00000 0.00003 0.00004 1.91573 A20 1.97534 0.00000 0.00000 0.00000 0.00000 1.97533 A21 1.92458 0.00000 0.00000 0.00003 0.00003 1.92461 A22 2.12378 -0.00001 -0.00001 -0.00007 -0.00008 2.12370 A23 2.05791 0.00000 0.00000 0.00003 0.00003 2.05794 A24 2.10102 0.00001 0.00001 0.00004 0.00005 2.10106 A25 2.02059 0.00000 0.00001 0.00008 0.00010 2.02069 A26 2.13334 -0.00001 -0.00001 -0.00001 -0.00002 2.13332 A27 1.88524 0.00000 -0.00001 -0.00002 -0.00004 1.88521 A28 1.88530 0.00000 0.00001 -0.00001 0.00000 1.88530 A29 2.07472 -0.00005 -0.00002 -0.00012 -0.00014 2.07458 A30 2.10676 0.00002 0.00001 0.00012 0.00012 2.10688 A31 2.10170 0.00002 0.00001 0.00001 0.00002 2.10172 A32 2.13173 -0.00002 0.00001 -0.00007 -0.00006 2.13167 A33 1.94661 0.00000 0.00000 0.00001 0.00001 1.94661 A34 1.83292 0.00000 0.00000 -0.00003 -0.00003 1.83289 A35 1.94322 -0.00001 -0.00001 -0.00009 -0.00010 1.94312 A36 1.92597 0.00000 -0.00001 0.00000 -0.00001 1.92596 A37 1.90578 0.00000 0.00001 0.00006 0.00007 1.90585 A38 1.90827 0.00001 0.00002 0.00006 0.00007 1.90835 A39 1.88641 0.00000 -0.00001 -0.00008 -0.00009 1.88632 A40 1.95393 0.00001 0.00002 0.00000 0.00002 1.95395 A41 1.95894 -0.00001 0.00001 0.00016 0.00017 1.95911 A42 1.91384 0.00000 -0.00001 0.00004 0.00003 1.91387 A43 1.85275 0.00000 -0.00001 -0.00009 -0.00010 1.85265 A44 1.89501 0.00000 0.00000 -0.00004 -0.00004 1.89497 A45 1.93623 0.00000 -0.00001 -0.00002 -0.00003 1.93620 A46 1.97998 0.00000 0.00001 -0.00002 -0.00002 1.97996 A47 1.85131 0.00000 -0.00002 0.00001 0.00000 1.85131 A48 1.84046 0.00000 0.00002 -0.00005 -0.00003 1.84043 A49 1.90209 0.00000 0.00002 0.00002 0.00004 1.90213 A50 1.95416 0.00000 -0.00002 0.00005 0.00003 1.95420 A51 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0.00000 0.00011 0.00045 0.00056 0.67221 D180 -3.08600 0.00000 -0.00003 0.00002 -0.00002 -3.08601 D181 0.04767 0.00000 -0.00002 0.00022 0.00021 0.04788 D182 -1.00204 0.00000 -0.00001 -0.00014 -0.00015 -1.00219 D183 1.11086 0.00000 -0.00001 -0.00014 -0.00015 1.11071 D184 -3.09073 0.00000 0.00000 -0.00010 -0.00011 -3.09084 D185 -2.58696 0.00000 0.00012 -0.00036 -0.00024 -2.58720 D186 1.57539 0.00000 0.00010 -0.00039 -0.00029 1.57510 D187 -0.51010 0.00000 0.00010 -0.00038 -0.00028 -0.51038 D188 1.67584 0.00000 0.00012 -0.00031 -0.00019 1.67565 D189 -0.44500 0.00000 0.00010 -0.00034 -0.00024 -0.44524 D190 -2.53049 0.00000 0.00010 -0.00033 -0.00024 -2.53072 D191 -0.53004 0.00000 0.00010 -0.00043 -0.00033 -0.53037 D192 -2.65088 0.00000 0.00008 -0.00046 -0.00038 -2.65126 D193 1.54682 0.00000 0.00008 -0.00045 -0.00037 1.54645 D194 -0.66934 0.00000 -0.00007 0.00030 0.00023 -0.66911 D195 -2.72011 0.00000 -0.00007 0.00034 0.00028 -2.71984 D196 1.56397 0.00001 -0.00005 0.00044 0.00038 1.56435 D197 2.45139 -0.00001 0.00003 -0.00042 -0.00039 2.45100 D198 -0.71979 0.00000 0.00014 -0.00018 -0.00004 -0.71983 D199 -1.76293 0.00000 0.00001 -0.00044 -0.00044 -1.76336 D200 1.34908 0.00001 0.00012 -0.00020 -0.00008 1.34899 D201 0.21631 -0.00001 0.00001 -0.00050 -0.00049 0.21582 D202 -2.95487 0.00000 0.00012 -0.00025 -0.00013 -2.95501 D203 1.60364 0.00000 0.00012 -0.00024 -0.00012 1.60352 D204 -0.49179 0.00000 0.00011 -0.00024 -0.00013 -0.49192 D205 -2.56497 -0.00001 0.00013 -0.00030 -0.00017 -2.56514 D206 -0.46089 0.00001 0.00011 -0.00014 -0.00003 -0.46091 D207 -2.55632 0.00000 0.00010 -0.00014 -0.00003 -2.55635 D208 1.65368 0.00000 0.00012 -0.00020 -0.00007 1.65361 D209 -2.56435 0.00000 0.00015 -0.00024 -0.00009 -2.56444 D210 1.62340 0.00000 0.00014 -0.00024 -0.00009 1.62330 D211 -0.44979 0.00000 0.00016 -0.00030 -0.00013 -0.44992 D212 1.16851 -0.00001 -0.00004 -0.00003 -0.00007 1.16844 D213 -0.92022 0.00000 -0.00004 0.00008 0.00004 -0.92018 D214 -2.95901 0.00001 -0.00009 0.00013 0.00004 -2.95896 D215 0.56989 0.00000 -0.00004 0.00023 0.00019 0.57008 D216 2.70397 0.00000 -0.00003 0.00019 0.00017 2.70414 D217 -1.54385 -0.00001 0.00000 0.00012 0.00011 -1.54374 D218 -0.60907 0.00000 -0.00008 0.00006 -0.00002 -0.60909 D219 1.42008 0.00000 -0.00009 -0.00004 -0.00012 1.41996 D220 -2.85645 0.00000 -0.00010 0.00003 -0.00007 -2.85652 D221 1.47801 0.00000 -0.00008 0.00008 0.00000 1.47800 D222 -2.77602 0.00000 -0.00009 -0.00002 -0.00011 -2.77613 D223 -0.76937 0.00000 -0.00011 0.00005 -0.00006 -0.76943 D224 -2.69139 0.00000 -0.00010 0.00006 -0.00004 -2.69143 D225 -0.66223 0.00000 -0.00011 -0.00004 -0.00015 -0.66238 D226 1.34442 0.00000 -0.00012 0.00003 -0.00010 1.34433 D227 -2.97787 0.00000 0.00019 0.00128 0.00147 -2.97640 D228 -0.85270 0.00000 0.00020 0.00122 0.00143 -0.85127 D229 1.25161 0.00000 0.00020 0.00120 0.00141 1.25301 D230 -1.00155 0.00000 -0.00002 0.00020 0.00017 -1.00138 D231 1.08436 0.00000 -0.00002 0.00019 0.00016 1.08452 D232 -3.11875 0.00000 -0.00003 0.00018 0.00015 -3.11860 D233 -3.02817 0.00000 -0.00002 0.00021 0.00019 -3.02798 D234 -0.94226 0.00000 -0.00002 0.00020 0.00018 -0.94208 D235 1.13782 0.00000 -0.00002 0.00020 0.00017 1.13799 D236 1.21328 -0.00001 0.00000 0.00021 0.00021 1.21349 D237 -2.98400 0.00000 0.00000 0.00020 0.00020 -2.98380 D238 -0.90392 0.00000 0.00000 0.00019 0.00019 -0.90373 D239 1.09976 0.00000 -0.00003 -0.00058 -0.00061 1.09915 D240 -1.11011 -0.00001 -0.00006 -0.00058 -0.00064 -1.11075 D241 3.11818 0.00000 -0.00004 -0.00051 -0.00055 3.11763 D242 -0.01171 0.00000 0.00007 0.00028 0.00034 -0.01137 D243 -3.12398 -0.00001 -0.00004 0.00003 -0.00001 -3.12398 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004111 0.001800 NO RMS Displacement 0.000947 0.001200 YES Predicted change in Energy=-1.659213D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:46:47 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 -7.211989 0.002331 0.967660 2 6 0 -5.559305 0.286422 -0.717493 3 6 0 -6.317308 1.553359 -1.134447 4 6 0 -7.824394 1.274364 -1.084272 5 6 0 -8.157469 0.597260 0.219134 6 1 0 -6.024406 1.820944 -2.151794 7 1 0 -8.352466 2.237053 -1.148861 8 1 0 -9.174354 0.604866 0.597281 9 1 0 -5.852276 -0.571516 -1.334252 10 8 0 -5.886022 -0.041600 0.647755 11 8 0 -4.195894 0.557786 -0.841662 12 8 0 -5.960109 2.654251 -0.305393 13 1 0 -6.345476 2.504956 0.575754 14 8 0 -8.120778 0.467690 -2.230680 15 1 0 -8.997587 0.073039 -2.101383 16 6 0 -7.553008 -0.626266 2.298474 17 8 0 -6.969087 -1.790159 2.635478 18 8 0 -8.334230 -0.092366 3.051781 19 6 0 -6.373628 -2.661775 1.653834 20 1 0 -5.336009 -2.394537 1.458996 21 1 0 -6.432876 -3.660561 2.089524 22 1 0 -6.932522 -2.642904 0.713733 23 6 0 -2.268022 -0.907517 -0.608703 24 6 0 -0.775596 0.842307 -1.234431 25 6 0 -1.607980 1.913148 -0.506363 26 6 0 -2.471692 1.297508 0.616031 27 6 0 -3.228650 0.056940 0.090441 28 1 0 -1.571158 -1.304722 0.147821 29 1 0 -2.277857 2.361544 -1.246289 30 1 0 -1.809495 0.976442 1.431484 31 1 0 -3.722562 -0.444381 0.922424 32 1 0 -0.328520 1.247814 -2.145204 33 8 0 -1.531638 -0.266004 -1.650167 34 8 0 0.268674 0.469042 -0.329396 35 8 0 -0.771965 2.960257 -0.045706 36 1 0 -0.092796 2.546935 0.513418 37 8 0 -3.360785 2.229153 1.179176 38 1 0 -4.036408 2.434384 0.501742 39 6 0 -2.990006 -2.116955 -1.197534 40 8 0 -2.289681 -2.698859 -2.174517 41 8 0 -4.052044 -2.532490 -0.776095 42 6 0 -2.885122 -3.877457 -2.750672 43 1 0 -3.013355 -4.650825 -1.989141 44 1 0 -3.857562 -3.636661 -3.186994 45 1 0 -2.187616 -4.205182 -3.520912 46 6 0 2.655232 0.503094 -0.733234 47 6 0 3.642248 -0.889516 0.909647 48 6 0 2.908127 -2.035246 0.163495 49 6 0 1.448059 -1.647040 -0.092222 50 6 0 1.350144 -0.299954 -0.882823 51 1 0 3.401794 0.078379 -1.413823 52 1 0 2.918902 -2.912927 0.823418 53 1 0 0.977010 -2.439640 -0.685803 54 1 0 1.159977 -0.494645 -1.939711 55 1 0 3.528128 -0.999097 1.990698 56 8 0 3.109029 0.400588 0.617976 57 8 0 5.000331 -0.946172 0.542464 58 8 0 3.501044 -2.336396 -1.084950 59 1 0 4.408130 -2.635046 -0.896034 60 8 0 0.805100 -1.559113 1.173464 61 1 0 0.380412 -0.684018 1.198152 62 6 0 2.430750 1.947699 -1.154402 63 8 0 2.648239 2.839542 -0.179649 64 8 0 2.078131 2.223083 -2.281376 65 6 0 2.370849 4.215794 -0.537241 66 1 0 2.965446 4.508249 -1.405233 67 1 0 1.307218 4.324119 -0.759372 68 1 0 2.648675 4.799014 0.340346 69 6 0 7.311645 -1.316884 1.150190 70 6 0 7.531678 0.527472 -0.400212 71 6 0 6.640159 1.480786 0.423519 72 6 0 6.193193 0.832341 1.745523 73 6 0 5.964875 -0.675262 1.561090 74 1 0 7.834253 -1.618579 2.065338 75 1 0 5.751841 1.726590 -0.175331 76 1 0 7.022903 0.948038 2.452563 77 1 0 5.624746 -1.117965 2.504488 78 1 0 6.917119 -0.059003 -1.092679 79 8 0 8.201260 -0.402350 0.501681 80 8 0 8.492270 1.182933 -1.129646 81 1 0 8.748220 1.968906 -0.611055 82 8 0 7.398068 2.658141 0.677162 83 1 0 6.897573 3.188879 1.317899 84 8 0 5.102646 1.529439 2.315812 85 1 0 4.344815 1.466695 1.698593 86 6 0 7.141495 -2.592889 0.293912 87 8 0 8.035002 -2.686986 -0.700155 88 8 0 6.308264 -3.441968 0.512292 89 1 0 8.599060 -1.882960 -0.647626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1288301 0.0230160 0.0216818 Leave Link 202 at Sat Mar 29 19:46:47 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 7775.5398276046 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 Sat Mar 29 19:46:47 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= 1.02D-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= 698 699 699 699 699 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:46:50 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 Sat Mar 29 19:46:50 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= -0.000017 -0.000026 0.000050 Rot= 1.000000 0.000005 -0.000003 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 Sat Mar 29 19:46:52 2014, MaxMem= 1048576000 cpu: 14.8 (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. 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= -2856.97335978506 DIIS: error= 3.47D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97335978506 IErMin= 1 ErrMin= 3.47D-05 ErrMax= 3.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-06 BMatP= 3.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.397 Goal= None Shift= 0.000 RMSDP=3.59D-06 MaxDP=2.41D-04 OVMax= 2.74D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.59D-06 CP: 1.00D+00 E= -2856.97336542227 Delta-E= -0.000005637206 Rises=F Damp=F DIIS: error= 5.01D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97336542227 IErMin= 2 ErrMin= 5.01D-06 ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-08 BMatP= 3.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-01 0.105D+01 Coeff: -0.525D-01 0.105D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.27D-07 MaxDP=4.90D-05 DE=-5.64D-06 OVMax= 6.60D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 6.85D-07 CP: 1.00D+00 1.07D+00 E= -2856.97336542719 Delta-E= -0.000000004928 Rises=F Damp=F DIIS: error= 8.52D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97336542719 IErMin= 2 ErrMin= 5.01D-06 ErrMax= 8.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 7.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-01 0.621D+00 0.426D+00 Coeff: -0.464D-01 0.621D+00 0.426D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.30D-07 MaxDP=4.18D-05 DE=-4.93D-09 OVMax= 6.15D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.15D-07 CP: 1.00D+00 1.08D+00 4.64D-01 E= -2856.97336550767 Delta-E= -0.000000080474 Rises=F Damp=F DIIS: error= 3.33D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97336550767 IErMin= 4 ErrMin= 3.33D-06 ErrMax= 3.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-09 BMatP= 7.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.209D+00 0.240D+00 0.568D+00 Coeff: -0.179D-01 0.209D+00 0.240D+00 0.568D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=1.41D-05 DE=-8.05D-08 OVMax= 2.22D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.26D-08 CP: 1.00D+00 1.09D+00 5.20D-01 6.63D-01 E= -2856.97336551271 Delta-E= -0.000000005037 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97336551271 IErMin= 5 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 8.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-02 0.721D-01 0.112D+00 0.368D+00 0.454D+00 Coeff: -0.670D-02 0.721D-01 0.112D+00 0.368D+00 0.454D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.52D-08 MaxDP=4.47D-06 DE=-5.04D-09 OVMax= 7.29D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.59D-08 CP: 1.00D+00 1.09D+00 5.29D-01 7.31D-01 5.96D-01 E= -2856.97336551411 Delta-E= -0.000000001404 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97336551411 IErMin= 6 ErrMin= 2.16D-07 ErrMax= 2.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-11 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-03 0.107D-02 0.166D-01 0.900D-01 0.210D+00 0.683D+00 Coeff: -0.425D-03 0.107D-02 0.166D-01 0.900D-01 0.210D+00 0.683D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=1.02D-06 DE=-1.40D-09 OVMax= 1.22D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.21D-09 CP: 1.00D+00 1.09D+00 5.32D-01 7.47D-01 6.48D-01 CP: 7.36D-01 E= -2856.97336551428 Delta-E= -0.000000000175 Rises=F Damp=F DIIS: error= 7.39D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2856.97336551428 IErMin= 7 ErrMin= 7.39D-08 ErrMax= 7.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 6.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.396D-03-0.674D-02-0.132D-02 0.167D-01 0.787D-01 0.394D+00 Coeff-Com: 0.518D+00 Coeff: 0.396D-03-0.674D-02-0.132D-02 0.167D-01 0.787D-01 0.394D+00 Coeff: 0.518D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.76D-09 MaxDP=4.29D-07 DE=-1.75D-10 OVMax= 5.22D-07 SCF Done: E(RB3LYP) = -2856.97336551 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0086 KE= 2.832499080773D+03 PE=-2.224308551880D+04 EE= 8.778073244910D+03 Leave Link 502 at Sat Mar 29 19:49:05 2014, MaxMem= 1048576000 cpu: 1061.6 (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 Sat Mar 29 19:49:06 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 Sat Mar 29 19:49:06 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 19:50:00 2014, MaxMem= 1048576000 cpu: 435.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.42396553D-01-2.64964086D-01-6.68245094D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033805 -0.000000473 0.000004422 2 6 -0.000043368 -0.000009555 0.000036086 3 6 0.000003692 -0.000004447 -0.000014477 4 6 -0.000002811 0.000001643 -0.000011601 5 6 0.000004893 0.000005833 0.000007896 6 1 -0.000003680 0.000000877 0.000007386 7 1 -0.000002829 -0.000005004 0.000003878 8 1 0.000003845 -0.000001455 0.000001873 9 1 0.000007892 0.000001893 0.000002206 10 8 0.000017952 0.000004501 -0.000029999 11 8 0.000042659 -0.000007576 -0.000009722 12 8 -0.000003321 0.000005173 -0.000004537 13 1 0.000006058 0.000000891 0.000004998 14 8 0.000010219 -0.000004824 0.000009502 15 1 -0.000002990 0.000005492 -0.000002565 16 6 0.000010905 -0.000010469 0.000014452 17 8 0.000000457 0.000005942 -0.000012059 18 8 -0.000001279 0.000001199 -0.000007147 19 6 0.000001075 -0.000000768 0.000018803 20 1 -0.000007498 -0.000002507 -0.000000205 21 1 -0.000000786 0.000003189 -0.000000420 22 1 0.000002990 0.000000227 -0.000001484 23 6 -0.000000145 -0.000000707 0.000005141 24 6 0.000014860 -0.000000796 -0.000008286 25 6 -0.000001687 0.000006217 0.000006071 26 6 0.000006053 0.000012403 0.000008655 27 6 -0.000013527 -0.000007354 -0.000010932 28 1 0.000001689 0.000005977 0.000001031 29 1 0.000003607 -0.000003875 0.000004163 30 1 0.000002156 0.000003313 -0.000005695 31 1 0.000005773 0.000000413 -0.000002718 32 1 -0.000003001 0.000002731 0.000004287 33 8 0.000001115 0.000001773 -0.000005979 34 8 -0.000019838 -0.000002622 0.000003957 35 8 -0.000000701 -0.000003963 -0.000013257 36 1 -0.000003867 0.000003184 0.000000539 37 8 -0.000001661 -0.000006373 0.000011637 38 1 -0.000003186 0.000004156 0.000003572 39 6 -0.000027509 -0.000000525 0.000011298 40 8 0.000015561 -0.000004734 -0.000002395 41 8 0.000010656 0.000007958 -0.000006602 42 6 -0.000001918 -0.000000284 -0.000000646 43 1 0.000000321 0.000002001 -0.000000841 44 1 0.000002184 -0.000002720 0.000002455 45 1 -0.000003434 0.000000127 0.000003344 46 6 -0.000015516 0.000001843 0.000019190 47 6 0.000003067 -0.000003868 0.000008594 48 6 -0.000002158 -0.000011329 -0.000001830 49 6 -0.000008248 0.000007550 -0.000002322 50 6 0.000017646 -0.000018448 -0.000000051 51 1 -0.000003798 0.000001123 -0.000006603 52 1 -0.000001245 0.000004571 -0.000002568 53 1 0.000000392 0.000003182 0.000002697 54 1 -0.000000662 -0.000000291 0.000004928 55 1 0.000003023 0.000000133 -0.000005711 56 8 -0.000011730 0.000006130 -0.000022287 57 8 0.000000023 -0.000014924 0.000003567 58 8 -0.000004521 -0.000002655 -0.000001435 59 1 0.000000267 0.000004800 0.000001574 60 8 0.000002889 0.000021315 -0.000002779 61 1 0.000007113 -0.000020692 -0.000003352 62 6 0.000013337 0.000005953 -0.000008763 63 8 0.000002370 0.000008540 -0.000004057 64 8 -0.000005415 -0.000005504 0.000008471 65 6 -0.000006781 -0.000012317 0.000001396 66 1 0.000002176 0.000001747 0.000001312 67 1 0.000007220 -0.000000670 0.000000162 68 1 -0.000002379 0.000000821 -0.000004503 69 6 -0.000000967 0.000001558 0.000008915 70 6 0.000005069 0.000006625 -0.000010689 71 6 -0.000017003 -0.000016725 0.000000217 72 6 0.000004627 -0.000011499 -0.000007510 73 6 0.000008685 0.000006131 0.000001394 74 1 -0.000001204 0.000003653 -0.000001918 75 1 0.000011598 -0.000002000 0.000001446 76 1 -0.000000628 0.000000283 -0.000005691 77 1 0.000000124 0.000000735 -0.000003248 78 1 0.000008018 0.000008316 -0.000000218 79 8 -0.000001630 0.000000640 -0.000000471 80 8 -0.000011338 -0.000012052 0.000004200 81 1 -0.000007921 0.000003092 0.000005419 82 8 0.000021276 0.000017858 -0.000000730 83 1 -0.000000211 0.000001854 -0.000005874 84 8 -0.000001833 0.000004581 0.000011515 85 1 -0.000000326 -0.000001066 -0.000003183 86 6 -0.000011307 -0.000003274 -0.000009765 87 8 0.000004634 -0.000002921 0.000004503 88 8 0.000005053 0.000007429 0.000001619 89 1 -0.000005553 0.000003693 -0.000001652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043368 RMS 0.000008916 Leave Link 716 at Sat Mar 29 19:50:01 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 0.000033961 RMS 0.000005907 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 = .59071D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 DE= -1.63D-07 DEPred=-1.66D-07 R= 9.82D-01 Trust test= 9.82D-01 RLast= 6.71D-03 DXMaxT set to 1.89D+00 ITU= 0 0 0 1 1 1 0 1 0 0 1 1 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 -1 0 0 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00140 0.00208 0.00282 0.00425 0.00449 Eigenvalues --- 0.00503 0.00540 0.00595 0.00658 0.00717 Eigenvalues --- 0.00789 0.00865 0.00946 0.00984 0.01109 Eigenvalues --- 0.01224 0.01245 0.01276 0.01312 0.01368 Eigenvalues --- 0.01393 0.01452 0.01471 0.01545 0.01549 Eigenvalues --- 0.01569 0.01585 0.01753 0.01824 0.01857 Eigenvalues --- 0.01891 0.02024 0.02238 0.02309 0.02412 Eigenvalues --- 0.02707 0.02812 0.02985 0.03019 0.03249 Eigenvalues --- 0.03286 0.03533 0.03642 0.03689 0.03918 Eigenvalues --- 0.04009 0.04270 0.04344 0.04423 0.04483 Eigenvalues --- 0.04510 0.04572 0.04657 0.04722 0.04837 Eigenvalues --- 0.04863 0.04961 0.04985 0.05011 0.05099 Eigenvalues --- 0.05231 0.05284 0.05362 0.05478 0.05495 Eigenvalues --- 0.05549 0.05687 0.05755 0.05849 0.05973 Eigenvalues --- 0.06031 0.06055 0.06213 0.06263 0.06448 Eigenvalues --- 0.06521 0.06678 0.06707 0.06759 0.06948 Eigenvalues --- 0.06998 0.07082 0.07159 0.07206 0.07249 Eigenvalues --- 0.07297 0.07385 0.07532 0.07757 0.08459 Eigenvalues --- 0.08626 0.08682 0.08809 0.08913 0.09537 Eigenvalues --- 0.09615 0.09992 0.10071 0.10197 0.10235 Eigenvalues --- 0.10342 0.10537 0.10695 0.10764 0.11017 Eigenvalues --- 0.11775 0.11907 0.12094 0.12438 0.12868 Eigenvalues --- 0.13538 0.14713 0.15416 0.15745 0.15804 Eigenvalues --- 0.15891 0.15947 0.15965 0.15988 0.15998 Eigenvalues --- 0.15999 0.16006 0.16011 0.16017 0.16029 Eigenvalues --- 0.16054 0.16074 0.16124 0.16208 0.16326 Eigenvalues --- 0.16569 0.16723 0.16809 0.17128 0.17285 Eigenvalues --- 0.17515 0.17673 0.17977 0.18789 0.19009 Eigenvalues --- 0.19457 0.19818 0.19983 0.20204 0.20495 Eigenvalues --- 0.20761 0.21056 0.21761 0.21811 0.22184 Eigenvalues --- 0.22995 0.23490 0.23790 0.24220 0.24374 Eigenvalues --- 0.24746 0.24939 0.25023 0.25063 0.25231 Eigenvalues --- 0.25350 0.25403 0.25638 0.25917 0.26322 Eigenvalues --- 0.26550 0.26760 0.26876 0.27372 0.27504 Eigenvalues --- 0.27611 0.27750 0.27824 0.28039 0.28310 Eigenvalues --- 0.28758 0.29121 0.29942 0.30178 0.30506 Eigenvalues --- 0.30548 0.30649 0.30689 0.30709 0.30735 Eigenvalues --- 0.30760 0.30828 0.30855 0.30907 0.30945 Eigenvalues --- 0.30959 0.31062 0.31143 0.31152 0.31215 Eigenvalues --- 0.31334 0.31533 0.31611 0.31645 0.31685 Eigenvalues --- 0.31773 0.31813 0.31896 0.31921 0.31945 Eigenvalues --- 0.31956 0.31979 0.32131 0.32472 0.32691 Eigenvalues --- 0.33697 0.34113 0.35259 0.36372 0.37633 Eigenvalues --- 0.38292 0.38816 0.39340 0.40100 0.40360 Eigenvalues --- 0.40746 0.40793 0.41017 0.41471 0.41842 Eigenvalues --- 0.41968 0.42110 0.42487 0.43130 0.43518 Eigenvalues --- 0.43612 0.43798 0.43941 0.44390 0.44782 Eigenvalues --- 0.44871 0.45239 0.45802 0.48201 0.49305 Eigenvalues --- 0.51127 0.51935 0.52601 0.52735 0.53263 Eigenvalues --- 0.53303 0.53325 0.53589 0.53941 0.54006 Eigenvalues --- 0.54042 0.54148 0.54255 0.54422 0.54694 Eigenvalues --- 0.54990 0.62181 0.88682 0.89941 0.90574 Eigenvalues --- 0.91468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-3.50771446D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.20D-06 SmlDif= 1.00D-05 RMS Error= 0.1738331108D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.92053 0.23894 -0.08604 -0.08553 0.01211 Iteration 1 RMS(Cart)= 0.00064214 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.96D-03 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54108 -0.00001 0.00000 0.00000 0.00000 2.54107 R2 2.57895 0.00002 -0.00001 0.00001 0.00000 2.57895 R3 2.85498 0.00001 0.00000 0.00001 0.00001 2.85500 R4 2.89908 0.00000 0.00000 0.00000 0.00000 2.89908 R5 2.07206 0.00000 0.00000 -0.00001 -0.00002 2.07204 R6 2.72425 -0.00002 0.00001 -0.00002 -0.00001 2.72424 R7 2.63747 0.00003 -0.00001 0.00005 0.00004 2.63751 R8 2.89792 0.00000 0.00000 -0.00002 -0.00002 2.89790 R9 2.06352 -0.00001 0.00000 -0.00001 -0.00001 2.06351 R10 2.69038 0.00001 -0.00001 0.00001 0.00001 2.69039 R11 2.84608 0.00000 0.00000 0.00001 0.00001 2.84609 R12 2.07853 0.00000 -0.00001 0.00000 -0.00001 2.07852 R13 2.70753 -0.00001 0.00001 -0.00001 0.00000 2.70753 R14 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05024 R15 2.70912 -0.00001 -0.00002 -0.00005 -0.00007 2.70905 R16 1.83918 0.00000 0.00000 0.00000 0.00000 1.83918 R17 1.83339 0.00000 0.00000 0.00000 0.00000 1.83339 R18 2.54179 -0.00001 0.00000 0.00000 0.00000 2.54180 R19 2.28557 0.00000 0.00000 -0.00001 -0.00001 2.28556 R20 2.72403 -0.00001 0.00001 -0.00001 0.00000 2.72404 R21 2.05801 -0.00001 0.00000 0.00000 -0.00001 2.05800 R22 2.06224 0.00000 0.00000 0.00000 0.00000 2.06223 R23 2.06708 0.00000 -0.00001 0.00000 -0.00001 2.06707 R24 2.89183 -0.00001 0.00000 -0.00003 -0.00003 2.89180 R25 2.08361 0.00000 -0.00001 0.00001 0.00000 2.08361 R26 2.69804 0.00000 0.00000 -0.00001 -0.00001 2.69803 R27 2.88499 0.00000 0.00001 0.00002 0.00002 2.88501 R28 2.90898 0.00001 0.00000 0.00003 0.00003 2.90901 R29 2.06475 0.00000 0.00000 -0.00001 -0.00001 2.06474 R30 2.65423 -0.00001 0.00000 0.00005 0.00005 2.65428 R31 2.70496 -0.00001 -0.00001 -0.00007 -0.00008 2.70489 R32 2.91825 0.00000 0.00000 0.00001 0.00001 2.91826 R33 2.06775 -0.00001 -0.00001 -0.00001 -0.00002 2.06773 R34 2.67752 -0.00001 0.00001 0.00000 0.00000 2.67752 R35 2.92037 0.00001 0.00000 0.00003 0.00004 2.92041 R36 2.07573 0.00000 -0.00001 0.00000 -0.00001 2.07573 R37 2.65611 0.00001 0.00000 0.00002 0.00002 2.65613 R38 2.05925 -0.00001 0.00000 0.00000 0.00000 2.05926 R39 2.71701 0.00001 0.00000 0.00005 0.00005 2.71707 R40 1.83676 0.00000 0.00000 -0.00001 -0.00001 1.83675 R41 1.84914 0.00000 0.00000 0.00000 0.00000 1.84914 R42 2.52373 0.00001 -0.00001 0.00003 0.00002 2.52375 R43 2.29756 -0.00001 0.00000 -0.00001 -0.00002 2.29754 R44 2.72252 0.00000 0.00000 0.00000 0.00000 2.72252 R45 2.06532 0.00000 0.00000 0.00000 0.00000 2.06531 R46 2.06491 0.00000 0.00000 0.00000 0.00000 2.06490 R47 2.05901 0.00000 0.00000 0.00000 -0.00001 2.05900 R48 2.90951 -0.00001 0.00001 -0.00002 -0.00001 2.90950 R49 2.07090 0.00000 -0.00001 0.00001 0.00000 2.07090 R50 2.70053 -0.00001 0.00000 -0.00004 -0.00003 2.70049 R51 2.87503 0.00000 0.00001 0.00001 0.00002 2.87505 R52 2.93266 0.00000 0.00001 0.00000 0.00001 2.93266 R53 2.06465 -0.00001 0.00000 -0.00001 -0.00001 2.06464 R54 2.69494 0.00001 0.00000 0.00003 0.00002 2.69496 R55 2.66071 0.00000 0.00000 0.00001 0.00000 2.66071 R56 2.89560 0.00000 -0.00001 -0.00002 -0.00003 2.89556 R57 2.07521 -0.00001 0.00000 0.00000 0.00000 2.07520 R58 2.67305 0.00000 0.00000 0.00000 0.00000 2.67305 R59 2.95745 -0.00001 0.00000 -0.00005 -0.00005 2.95740 R60 2.07219 0.00000 -0.00001 0.00001 0.00000 2.07219 R61 2.68786 -0.00001 0.00001 -0.00001 0.00000 2.68786 R62 2.06238 0.00000 0.00000 -0.00001 -0.00001 2.06237 R63 2.69995 0.00001 0.00001 0.00003 0.00004 2.69999 R64 1.83963 0.00000 0.00000 0.00000 0.00000 1.83963 R65 1.83873 -0.00002 0.00001 -0.00002 -0.00001 1.83872 R66 2.53028 0.00000 0.00000 0.00002 0.00002 2.53030 R67 2.29136 -0.00001 -0.00001 -0.00002 -0.00003 2.29134 R68 2.73775 -0.00001 0.00000 -0.00001 -0.00001 2.73774 R69 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R70 2.06351 -0.00001 0.00000 -0.00001 -0.00001 2.06350 R71 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R72 2.92408 -0.00001 -0.00001 -0.00002 -0.00003 2.92405 R73 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 R74 2.70459 0.00000 0.00000 0.00000 0.00001 2.70460 R75 2.92166 0.00000 -0.00001 0.00000 -0.00001 2.92165 R76 2.91664 -0.00001 0.00000 -0.00002 -0.00001 2.91663 R77 2.07108 -0.00001 0.00000 -0.00002 -0.00002 2.07106 R78 2.75558 0.00000 0.00000 -0.00001 -0.00001 2.75557 R79 2.59412 -0.00002 0.00000 -0.00004 -0.00004 2.59409 R80 2.90794 0.00000 0.00000 0.00002 0.00002 2.90796 R81 2.07711 -0.00001 0.00000 -0.00002 -0.00002 2.07709 R82 2.68908 0.00003 -0.00001 0.00005 0.00004 2.68912 R83 2.90245 0.00000 0.00001 0.00001 0.00002 2.90246 R84 2.07157 0.00000 -0.00001 0.00000 0.00000 2.07156 R85 2.67279 0.00001 0.00000 -0.00001 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0.00029 2.97958 D162 1.08085 0.00000 -0.00006 -0.00027 -0.00033 1.08052 D163 -3.07936 0.00000 -0.00009 -0.00032 -0.00041 -3.07976 D164 -1.01544 0.00000 -0.00009 -0.00025 -0.00034 -1.01578 D165 -2.43731 0.00000 -0.00008 -0.00019 -0.00027 -2.43758 D166 -0.36305 0.00000 -0.00008 -0.00013 -0.00021 -0.36327 D167 1.75132 0.00000 -0.00008 -0.00014 -0.00022 1.75110 D168 1.76225 0.00000 -0.00009 -0.00024 -0.00033 1.76192 D169 -2.44668 0.00000 -0.00009 -0.00018 -0.00028 -2.44695 D170 -0.33230 0.00000 -0.00009 -0.00020 -0.00029 -0.33259 D171 -0.34592 0.00000 -0.00012 -0.00026 -0.00038 -0.34630 D172 1.72834 0.00000 -0.00012 -0.00020 -0.00033 1.72801 D173 -2.44047 0.00000 -0.00012 -0.00022 -0.00034 -2.44080 D174 2.22367 0.00000 -0.00006 0.00067 0.00061 2.22428 D175 0.09267 0.00000 -0.00001 0.00071 0.00069 0.09337 D176 -2.00908 0.00000 -0.00003 0.00071 0.00068 -2.00840 D177 2.75143 0.00000 0.00011 0.00025 0.00036 2.75178 D178 -1.45214 0.00000 0.00010 0.00036 0.00046 -1.45168 D179 0.67221 0.00001 0.00012 0.00032 0.00043 0.67265 D180 -3.08601 0.00000 -0.00001 0.00010 0.00009 -3.08592 D181 0.04788 0.00000 -0.00008 0.00007 -0.00001 0.04787 D182 -1.00219 0.00000 0.00005 -0.00015 -0.00010 -1.00229 D183 1.11071 0.00000 0.00005 -0.00015 -0.00010 1.11062 D184 -3.09084 0.00000 0.00005 -0.00014 -0.00009 -3.09093 D185 -2.58720 0.00001 0.00010 0.00002 0.00012 -2.58708 D186 1.57510 0.00000 0.00009 -0.00011 -0.00003 1.57507 D187 -0.51038 0.00000 0.00008 -0.00007 0.00002 -0.51037 D188 1.67565 0.00001 0.00009 0.00003 0.00012 1.67577 D189 -0.44524 0.00000 0.00008 -0.00010 -0.00002 -0.44527 D190 -2.53072 0.00000 0.00007 -0.00005 0.00002 -2.53071 D191 -0.53037 0.00001 0.00008 0.00002 0.00010 -0.53026 D192 -2.65126 0.00000 0.00007 -0.00011 -0.00004 -2.65130 D193 1.54645 0.00000 0.00007 -0.00007 0.00000 1.54645 D194 -0.66911 0.00000 -0.00007 0.00017 0.00010 -0.66901 D195 -2.71984 0.00000 -0.00006 0.00018 0.00012 -2.71972 D196 1.56435 0.00000 -0.00007 0.00016 0.00009 1.56444 D197 2.45100 0.00000 0.00002 -0.00011 -0.00009 2.45091 D198 -0.71983 0.00000 0.00001 -0.00006 -0.00005 -0.71988 D199 -1.76336 0.00000 -0.00001 -0.00012 -0.00013 -1.76349 D200 1.34899 0.00000 -0.00001 -0.00007 -0.00008 1.34891 D201 0.21582 0.00000 0.00001 -0.00012 -0.00011 0.21571 D202 -2.95501 0.00000 0.00001 -0.00008 -0.00007 -2.95507 D203 1.60352 0.00000 0.00011 -0.00028 -0.00017 1.60335 D204 -0.49192 0.00000 0.00012 -0.00035 -0.00023 -0.49215 D205 -2.56514 0.00001 0.00013 -0.00030 -0.00017 -2.56531 D206 -0.46091 0.00000 0.00010 -0.00032 -0.00022 -0.46113 D207 -2.55635 0.00000 0.00011 -0.00039 -0.00028 -2.55663 D208 1.65361 0.00000 0.00012 -0.00034 -0.00022 1.65340 D209 -2.56444 0.00000 0.00014 -0.00032 -0.00018 -2.56462 D210 1.62330 0.00000 0.00014 -0.00038 -0.00024 1.62306 D211 -0.44992 0.00000 0.00015 -0.00033 -0.00018 -0.45009 D212 1.16844 0.00000 -0.00002 0.00005 0.00003 1.16847 D213 -0.92018 0.00000 -0.00003 0.00002 -0.00001 -0.92018 D214 -2.95896 -0.00001 -0.00007 0.00002 -0.00005 -2.95901 D215 0.57008 -0.00001 0.00002 -0.00015 -0.00013 0.56996 D216 2.70414 0.00000 0.00002 -0.00016 -0.00014 2.70399 D217 -1.54374 0.00000 0.00005 -0.00013 -0.00009 -1.54382 D218 -0.60909 0.00000 -0.00009 0.00038 0.00029 -0.60880 D219 1.41996 0.00000 -0.00011 0.00035 0.00024 1.42020 D220 -2.85652 0.00000 -0.00012 0.00037 0.00024 -2.85628 D221 1.47800 0.00000 -0.00010 0.00041 0.00031 1.47831 D222 -2.77613 0.00000 -0.00012 0.00038 0.00026 -2.77588 D223 -0.76943 0.00000 -0.00014 0.00039 0.00026 -0.76917 D224 -2.69143 0.00001 -0.00011 0.00047 0.00036 -2.69107 D225 -0.66238 0.00000 -0.00013 0.00044 0.00031 -0.66207 D226 1.34433 0.00000 -0.00014 0.00045 0.00031 1.34464 D227 -2.97640 0.00000 0.00002 -0.00101 -0.00099 -2.97739 D228 -0.85127 -0.00001 0.00003 -0.00103 -0.00100 -0.85227 D229 1.25301 0.00000 0.00003 -0.00094 -0.00091 1.25210 D230 -1.00138 0.00000 0.00001 -0.00025 -0.00024 -1.00162 D231 1.08452 0.00000 0.00000 -0.00018 -0.00017 1.08435 D232 -3.11860 0.00000 0.00000 -0.00020 -0.00020 -3.11880 D233 -3.02798 0.00000 0.00003 -0.00020 -0.00017 -3.02816 D234 -0.94208 0.00000 0.00002 -0.00013 -0.00011 -0.94219 D235 1.13799 0.00000 0.00002 -0.00015 -0.00014 1.13785 D236 1.21349 0.00001 0.00004 -0.00016 -0.00012 1.21336 D237 -2.98380 0.00000 0.00003 -0.00009 -0.00006 -2.98385 D238 -0.90373 0.00000 0.00003 -0.00012 -0.00008 -0.90381 D239 1.09915 0.00000 -0.00003 -0.00010 -0.00013 1.09902 D240 -1.11075 0.00000 -0.00006 -0.00019 -0.00025 -1.11101 D241 3.11763 0.00000 -0.00004 -0.00013 -0.00017 3.11745 D242 -0.01137 -0.00001 0.00001 -0.00002 -0.00002 -0.01139 D243 -3.12398 0.00000 0.00001 -0.00007 -0.00006 -3.12404 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003957 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-7.455085D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:50:01 2014, MaxMem= 1048576000 cpu: 2.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -7.212191 0.002426 0.967359 2 6 0 -5.559296 0.286529 -0.717621 3 6 0 -6.317366 1.553383 -1.134705 4 6 0 -7.824415 1.274205 -1.084770 5 6 0 -8.157615 0.597282 0.218706 6 1 0 -6.024334 1.821002 -2.152000 7 1 0 -8.352613 2.236801 -1.149626 8 1 0 -9.174520 0.604919 0.596786 9 1 0 -5.851993 -0.571460 -1.334423 10 8 0 -5.886196 -0.041537 0.647565 11 8 0 -4.195883 0.558083 -0.841577 12 8 0 -5.960444 2.654315 -0.305576 13 1 0 -6.345912 2.504958 0.575516 14 8 0 -8.120418 0.467270 -2.231090 15 1 0 -8.997419 0.072930 -2.102146 16 6 0 -7.553276 -0.625994 2.298247 17 8 0 -6.969295 -1.789787 2.635497 18 8 0 -8.334596 -0.092038 3.051401 19 6 0 -6.373757 -2.661644 1.654111 20 1 0 -5.335989 -2.394707 1.459673 21 1 0 -6.433439 -3.660383 2.089845 22 1 0 -6.932282 -2.642646 0.713800 23 6 0 -2.268058 -0.907238 -0.608600 24 6 0 -0.775658 0.842570 -1.234276 25 6 0 -1.608098 1.913389 -0.506200 26 6 0 -2.471734 1.297689 0.616225 27 6 0 -3.228727 0.057166 0.090523 28 1 0 -1.571169 -1.304346 0.147955 29 1 0 -2.278042 2.361714 -1.246096 30 1 0 -1.809476 0.976547 1.431594 31 1 0 -3.722658 -0.444211 0.922463 32 1 0 -0.328547 1.248113 -2.145008 33 8 0 -1.531735 -0.265720 -1.650095 34 8 0 0.268482 0.469147 -0.329219 35 8 0 -0.772156 2.960603 -0.045649 36 1 0 -0.093192 2.547444 0.513839 37 8 0 -3.360783 2.229285 1.179550 38 1 0 -4.036480 2.434557 0.502201 39 6 0 -2.989902 -2.116772 -1.197432 40 8 0 -2.288726 -2.699416 -2.173378 41 8 0 -4.052414 -2.531843 -0.776757 42 6 0 -2.883882 -3.878187 -2.749475 43 1 0 -3.013087 -4.651087 -1.987637 44 1 0 -3.855814 -3.637392 -3.186920 45 1 0 -2.185681 -4.206529 -3.518818 46 6 0 2.655043 0.503023 -0.733336 47 6 0 3.642254 -0.889680 0.909392 48 6 0 2.907900 -2.035332 0.163339 49 6 0 1.447821 -1.646954 -0.091939 50 6 0 1.349897 -0.299970 -0.882658 51 1 0 3.401403 0.078257 -1.414117 52 1 0 2.918802 -2.913051 0.823205 53 1 0 0.976385 -2.439515 -0.685265 54 1 0 1.159593 -0.494773 -1.939494 55 1 0 3.528229 -0.999237 1.990448 56 8 0 3.109148 0.400491 0.617749 57 8 0 5.000302 -0.946537 0.542102 58 8 0 3.500474 -2.336414 -1.085285 59 1 0 4.407699 -2.634815 -0.896640 60 8 0 0.805406 -1.558749 1.174002 61 1 0 0.380393 -0.683814 1.198496 62 6 0 2.430560 1.947643 -1.154496 63 8 0 2.648707 2.839525 -0.179911 64 8 0 2.077301 2.222987 -2.281265 65 6 0 2.371220 4.215763 -0.537461 66 1 0 2.965408 4.508130 -1.405763 67 1 0 1.307492 4.324130 -0.759075 68 1 0 2.649515 4.799048 0.339933 69 6 0 7.311712 -1.317191 1.149449 70 6 0 7.531571 0.527881 -0.400152 71 6 0 6.640213 1.480856 0.424131 72 6 0 6.193143 0.831733 1.745781 73 6 0 5.964949 -0.675821 1.560713 74 1 0 7.834393 -1.619212 2.064445 75 1 0 5.751973 1.727177 -0.174606 76 1 0 7.022818 0.947153 2.452905 77 1 0 5.624951 -1.118921 2.503967 78 1 0 6.916912 -0.058224 -1.092825 79 8 0 8.201244 -0.402364 0.501230 80 8 0 8.492072 1.183696 -1.129354 81 1 0 8.747942 1.969449 -0.610368 82 8 0 7.398409 2.657923 0.678383 83 1 0 6.897681 3.188892 1.318737 84 8 0 5.102514 1.528435 2.316376 85 1 0 4.344784 1.466040 1.699000 86 6 0 7.141523 -2.592865 0.292699 87 8 0 8.034857 -2.686501 -0.701572 88 8 0 6.308373 -3.442064 0.510889 89 1 0 8.598834 -1.882433 -0.648824 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1288329 0.0230161 0.0216817 Leave Link 202 at Sat Mar 29 19:50:01 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7775.5300863171 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 Sat Mar 29 19:50:01 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 698 699 699 699 699 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:50:04 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 Sat Mar 29 19:50:04 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= -0.000051 0.000040 -0.000087 Rot= 1.000000 -0.000018 -0.000002 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 Sat Mar 29 19:50:06 2014, MaxMem= 1048576000 cpu: 14.8 (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. 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= -2856.97336244044 DIIS: error= 2.88D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97336244044 IErMin= 1 ErrMin= 2.88D-05 ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-06 BMatP= 1.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.397 Goal= None Shift= 0.000 RMSDP=2.63D-06 MaxDP=2.96D-04 OVMax= 2.70D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.63D-06 CP: 1.00D+00 E= -2856.97336554556 Delta-E= -0.000003105120 Rises=F Damp=F DIIS: error= 4.11D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97336554556 IErMin= 2 ErrMin= 4.11D-06 ErrMax= 4.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 1.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-01 0.106D+01 Coeff: -0.617D-01 0.106D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.82D-07 MaxDP=3.62D-05 DE=-3.11D-06 OVMax= 4.70D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.37D-07 CP: 1.00D+00 1.08D+00 E= -2856.97336555665 Delta-E= -0.000000011094 Rises=F Damp=F DIIS: error= 7.60D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97336555665 IErMin= 2 ErrMin= 4.11D-06 ErrMax= 7.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-08 BMatP= 3.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-01 0.618D+00 0.430D+00 Coeff: -0.477D-01 0.618D+00 0.430D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=4.05D-05 DE=-1.11D-08 OVMax= 4.58D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.09D+00 4.94D-01 E= -2856.97336558938 Delta-E= -0.000000032725 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97336558938 IErMin= 4 ErrMin= 3.50D-06 ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-09 BMatP= 3.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.204D+00 0.264D+00 0.549D+00 Coeff: -0.176D-01 0.204D+00 0.264D+00 0.549D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.79D-08 MaxDP=1.47D-05 DE=-3.27D-08 OVMax= 1.77D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.18D-08 CP: 1.00D+00 1.09D+00 5.48D-01 6.39D-01 E= -2856.97336559272 Delta-E= -0.000000003341 Rises=F Damp=F DIIS: error= 9.09D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97336559272 IErMin= 5 ErrMin= 9.09D-07 ErrMax= 9.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-10 BMatP= 5.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-02 0.642D-01 0.121D+00 0.340D+00 0.481D+00 Coeff: -0.600D-02 0.642D-01 0.121D+00 0.340D+00 0.481D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=3.93D-06 DE=-3.34D-09 OVMax= 4.44D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.80D-08 CP: 1.00D+00 1.09D+00 5.65D-01 7.12D-01 6.43D-01 E= -2856.97336559373 Delta-E= -0.000000001013 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97336559373 IErMin= 6 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-11 BMatP= 6.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03-0.253D-02 0.169D-01 0.802D-01 0.223D+00 0.682D+00 Coeff: -0.122D-03-0.253D-02 0.169D-01 0.802D-01 0.223D+00 0.682D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.13D-09 MaxDP=6.99D-07 DE=-1.01D-09 OVMax= 1.18D-06 SCF Done: E(RB3LYP) = -2856.97336559 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0086 KE= 2.832499221835D+03 PE=-2.224306744226D+04 EE= 8.778064768514D+03 Leave Link 502 at Sat Mar 29 19:52:01 2014, MaxMem= 1048576000 cpu: 922.7 (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 Sat Mar 29 19:52:02 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 Sat Mar 29 19:52:02 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 Sat Mar 29 19:52:57 2014, MaxMem= 1048576000 cpu: 436.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.42496392D-01-2.64865368D-01-6.67959991D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027641 -0.000001603 0.000007905 2 6 -0.000031893 -0.000008792 0.000024763 3 6 0.000005763 -0.000003441 -0.000003481 4 6 -0.000002167 -0.000000973 -0.000008856 5 6 0.000004154 0.000002648 0.000005896 6 1 -0.000000922 0.000002197 0.000005351 7 1 -0.000003937 -0.000002862 0.000003164 8 1 0.000001818 -0.000000624 0.000000884 9 1 0.000003115 0.000002718 0.000001941 10 8 0.000021256 0.000002761 -0.000022439 11 8 0.000022863 0.000000069 -0.000004948 12 8 0.000001681 0.000005103 -0.000006296 13 1 0.000003791 -0.000000665 0.000002194 14 8 0.000004565 -0.000002466 0.000009016 15 1 -0.000003328 0.000003474 -0.000002677 16 6 0.000014864 -0.000014822 0.000000853 17 8 0.000002144 -0.000000104 -0.000009166 18 8 -0.000006843 0.000006257 -0.000000345 19 6 -0.000005116 0.000010782 0.000020669 20 1 -0.000002052 0.000001312 -0.000004024 21 1 -0.000001924 0.000000795 -0.000000888 22 1 0.000003779 -0.000001194 -0.000002627 23 6 -0.000005638 -0.000008750 0.000004887 24 6 -0.000005831 -0.000004609 -0.000009397 25 6 0.000000162 0.000004150 0.000002882 26 6 0.000001150 0.000011709 0.000005072 27 6 -0.000000918 -0.000005145 -0.000004272 28 1 0.000002568 0.000003344 -0.000001808 29 1 0.000002625 -0.000003569 -0.000001793 30 1 0.000001727 0.000001205 -0.000002425 31 1 0.000001694 0.000002642 -0.000000403 32 1 -0.000000665 0.000003291 0.000004380 33 8 -0.000000718 0.000005715 -0.000006657 34 8 -0.000000055 -0.000007203 0.000013621 35 8 -0.000000557 -0.000006732 -0.000006008 36 1 -0.000000626 0.000001430 0.000000603 37 8 -0.000004243 -0.000008509 0.000002141 38 1 0.000000120 0.000002086 0.000002530 39 6 -0.000006354 -0.000000820 0.000023707 40 8 0.000010348 -0.000002930 -0.000007715 41 8 0.000001810 0.000005022 -0.000008250 42 6 -0.000001961 0.000000687 -0.000000086 43 1 0.000000260 0.000000463 0.000000492 44 1 0.000000883 -0.000002177 0.000001840 45 1 -0.000001995 -0.000000285 0.000001726 46 6 -0.000009422 0.000004991 0.000009004 47 6 -0.000001055 -0.000007178 0.000006536 48 6 0.000003552 -0.000002881 -0.000001863 49 6 -0.000008455 0.000006094 -0.000001302 50 6 0.000007496 -0.000002256 -0.000002434 51 1 -0.000000573 0.000000370 -0.000003834 52 1 -0.000000688 0.000001995 -0.000001873 53 1 0.000001161 0.000000564 0.000000983 54 1 -0.000000603 -0.000002863 0.000002216 55 1 -0.000000249 0.000000625 -0.000003710 56 8 -0.000000348 0.000002367 -0.000014222 57 8 0.000003116 0.000006652 -0.000000540 58 8 -0.000002015 -0.000001286 0.000001107 59 1 0.000002121 0.000000215 0.000001875 60 8 -0.000003632 0.000020190 -0.000006039 61 1 0.000003714 -0.000014247 -0.000000001 62 6 0.000003860 -0.000006533 0.000026502 63 8 0.000005773 0.000005893 -0.000013035 64 8 -0.000000667 0.000002826 -0.000012569 65 6 -0.000002594 -0.000010274 0.000003577 66 1 0.000000786 0.000001838 -0.000000124 67 1 0.000003146 0.000000991 -0.000003065 68 1 -0.000002245 -0.000000220 -0.000002294 69 6 0.000002842 0.000004328 0.000011815 70 6 0.000001458 0.000004977 0.000000925 71 6 -0.000017694 -0.000016970 0.000001378 72 6 0.000013036 -0.000009927 -0.000009027 73 6 -0.000001058 -0.000000481 -0.000004758 74 1 0.000000677 0.000002306 -0.000002807 75 1 0.000003214 -0.000001816 0.000001626 76 1 0.000000184 -0.000001039 -0.000003604 77 1 0.000000931 0.000001491 0.000000696 78 1 0.000002513 0.000000125 -0.000001697 79 8 -0.000004149 -0.000002668 -0.000003832 80 8 -0.000001580 -0.000000124 0.000005271 81 1 0.000000273 -0.000000195 -0.000007386 82 8 0.000011990 0.000011439 -0.000000253 83 1 -0.000000667 -0.000000672 -0.000001177 84 8 -0.000006975 0.000008756 0.000002853 85 1 -0.000001388 0.000002693 -0.000000922 86 6 -0.000009829 -0.000000607 -0.000014311 87 8 0.000002278 -0.000000991 0.000006180 88 8 0.000005578 -0.000002463 0.000002961 89 1 -0.000001567 0.000002381 -0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031893 RMS 0.000006925 Leave Link 716 at Sat Mar 29 19:52:57 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019744 RMS 0.000003729 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 = .37285D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 DE= -7.94D-08 DEPred=-7.46D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.72D-03 DXMaxT set to 1.89D+00 ITU= 0 0 0 0 1 1 1 0 1 0 0 1 1 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 -1 0 0 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00143 0.00185 0.00279 0.00398 0.00447 Eigenvalues --- 0.00494 0.00528 0.00598 0.00664 0.00766 Eigenvalues --- 0.00786 0.00866 0.00945 0.00989 0.01109 Eigenvalues --- 0.01199 0.01237 0.01276 0.01314 0.01369 Eigenvalues --- 0.01396 0.01454 0.01488 0.01543 0.01547 Eigenvalues --- 0.01571 0.01586 0.01753 0.01820 0.01862 Eigenvalues --- 0.01893 0.02025 0.02238 0.02307 0.02413 Eigenvalues --- 0.02723 0.02813 0.02984 0.03032 0.03252 Eigenvalues --- 0.03284 0.03575 0.03653 0.03724 0.03923 Eigenvalues --- 0.04010 0.04294 0.04344 0.04423 0.04496 Eigenvalues --- 0.04514 0.04570 0.04664 0.04719 0.04840 Eigenvalues --- 0.04866 0.04952 0.04985 0.05012 0.05153 Eigenvalues --- 0.05222 0.05288 0.05370 0.05471 0.05497 Eigenvalues --- 0.05563 0.05687 0.05758 0.05889 0.05976 Eigenvalues --- 0.06035 0.06049 0.06192 0.06228 0.06452 Eigenvalues --- 0.06524 0.06677 0.06709 0.06775 0.06941 Eigenvalues --- 0.07010 0.07090 0.07183 0.07196 0.07257 Eigenvalues --- 0.07319 0.07367 0.07550 0.07775 0.08461 Eigenvalues --- 0.08638 0.08706 0.08832 0.08915 0.09555 Eigenvalues --- 0.09621 0.09983 0.10113 0.10219 0.10240 Eigenvalues --- 0.10342 0.10547 0.10695 0.10755 0.10968 Eigenvalues --- 0.11837 0.11883 0.11999 0.12445 0.12859 Eigenvalues --- 0.13604 0.14672 0.15422 0.15727 0.15839 Eigenvalues --- 0.15887 0.15939 0.15971 0.15989 0.15999 Eigenvalues --- 0.16001 0.16010 0.16013 0.16019 0.16029 Eigenvalues --- 0.16057 0.16077 0.16196 0.16267 0.16339 Eigenvalues --- 0.16633 0.16736 0.16925 0.17122 0.17336 Eigenvalues --- 0.17532 0.17676 0.18098 0.18794 0.19011 Eigenvalues --- 0.19468 0.19840 0.19962 0.20181 0.20488 Eigenvalues --- 0.20838 0.21099 0.21627 0.21832 0.22209 Eigenvalues --- 0.23006 0.23498 0.23792 0.24147 0.24408 Eigenvalues --- 0.24729 0.24943 0.25022 0.25075 0.25087 Eigenvalues --- 0.25263 0.25486 0.25663 0.25960 0.26227 Eigenvalues --- 0.26498 0.26858 0.26903 0.27381 0.27547 Eigenvalues --- 0.27636 0.27700 0.27934 0.28027 0.28349 Eigenvalues --- 0.28823 0.29133 0.30085 0.30189 0.30500 Eigenvalues --- 0.30546 0.30638 0.30695 0.30706 0.30738 Eigenvalues --- 0.30758 0.30812 0.30864 0.30915 0.30932 Eigenvalues --- 0.31012 0.31069 0.31141 0.31153 0.31209 Eigenvalues --- 0.31359 0.31549 0.31656 0.31668 0.31709 Eigenvalues --- 0.31773 0.31850 0.31908 0.31934 0.31946 Eigenvalues --- 0.31981 0.32030 0.32210 0.32493 0.32756 Eigenvalues --- 0.33698 0.34395 0.35419 0.36396 0.37717 Eigenvalues --- 0.38287 0.38999 0.39473 0.40053 0.40436 Eigenvalues --- 0.40713 0.40808 0.41021 0.41472 0.41842 Eigenvalues --- 0.42090 0.42133 0.42549 0.43124 0.43479 Eigenvalues --- 0.43644 0.43889 0.44033 0.44410 0.44803 Eigenvalues --- 0.44948 0.45349 0.45990 0.48343 0.49498 Eigenvalues --- 0.51100 0.52051 0.52490 0.52722 0.53245 Eigenvalues --- 0.53276 0.53370 0.53620 0.53910 0.53972 Eigenvalues --- 0.54017 0.54166 0.54358 0.54421 0.54580 Eigenvalues --- 0.55060 0.62350 0.88614 0.89935 0.91090 Eigenvalues --- 0.91472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.37817374D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.84D-07 SmlDif= 1.00D-05 RMS Error= 0.1070255433D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.26596 -0.18293 -0.18146 0.05503 0.04341 Iteration 1 RMS(Cart)= 0.00051965 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.17D-03 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54107 -0.00001 0.00000 -0.00001 -0.00001 2.54106 R2 2.57895 0.00002 0.00001 0.00003 0.00004 2.57899 R3 2.85500 0.00000 0.00000 -0.00001 -0.00001 2.85499 R4 2.89908 0.00000 0.00000 0.00000 0.00000 2.89908 R5 2.07204 0.00000 0.00000 -0.00001 -0.00001 2.07203 R6 2.72424 -0.00002 -0.00001 -0.00004 -0.00006 2.72418 R7 2.63751 0.00002 0.00002 0.00005 0.00007 2.63758 R8 2.89790 0.00000 -0.00001 0.00001 0.00001 2.89791 R9 2.06351 0.00000 0.00000 -0.00001 -0.00001 2.06350 R10 2.69039 0.00000 0.00001 0.00001 0.00001 2.69040 R11 2.84609 0.00000 0.00000 0.00001 0.00001 2.84610 R12 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 R13 2.70753 0.00000 0.00000 -0.00001 -0.00001 2.70752 R14 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R15 2.70905 0.00000 -0.00001 -0.00002 -0.00003 2.70902 R16 1.83918 0.00000 0.00000 0.00000 0.00000 1.83918 R17 1.83339 0.00000 0.00000 0.00000 0.00000 1.83339 R18 2.54180 -0.00001 0.00000 -0.00001 -0.00001 2.54179 R19 2.28556 0.00001 0.00000 0.00001 0.00001 2.28557 R20 2.72404 -0.00001 0.00000 -0.00002 -0.00002 2.72402 R21 2.05800 0.00000 0.00000 0.00000 0.00000 2.05800 R22 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R23 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 R24 2.89180 0.00000 -0.00001 -0.00001 -0.00002 2.89178 R25 2.08361 0.00000 0.00001 0.00000 0.00000 2.08361 R26 2.69803 0.00000 0.00000 0.00001 0.00000 2.69803 R27 2.88501 -0.00001 0.00000 -0.00001 -0.00001 2.88500 R28 2.90901 0.00000 0.00001 -0.00001 0.00000 2.90902 R29 2.06474 0.00000 0.00000 0.00000 0.00000 2.06474 R30 2.65428 0.00000 0.00001 0.00002 0.00003 2.65432 R31 2.70489 0.00000 -0.00002 -0.00001 -0.00003 2.70485 R32 2.91826 0.00000 0.00000 0.00000 0.00000 2.91826 R33 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 R34 2.67752 -0.00001 0.00000 -0.00001 -0.00001 2.67751 R35 2.92041 0.00000 0.00001 0.00002 0.00003 2.92044 R36 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 R37 2.65613 0.00000 0.00001 -0.00001 0.00000 2.65613 R38 2.05926 0.00000 0.00000 0.00000 0.00000 2.05926 R39 2.71707 0.00000 0.00002 0.00000 0.00002 2.71709 R40 1.83675 0.00000 0.00000 0.00000 -0.00001 1.83675 R41 1.84914 0.00000 0.00000 0.00000 0.00000 1.84914 R42 2.52375 0.00001 0.00001 0.00002 0.00004 2.52379 R43 2.29754 -0.00001 0.00000 -0.00001 -0.00001 2.29753 R44 2.72252 0.00000 0.00000 0.00000 0.00000 2.72251 R45 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R46 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R47 2.05900 0.00000 0.00000 0.00000 0.00000 2.05900 R48 2.90950 0.00000 -0.00001 -0.00002 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0.00009 -3.08583 D181 0.04787 0.00000 0.00004 0.00011 0.00015 0.04802 D182 -1.00229 0.00000 -0.00008 -0.00031 -0.00039 -1.00267 D183 1.11062 0.00000 -0.00007 -0.00031 -0.00038 1.11024 D184 -3.09093 0.00000 -0.00007 -0.00030 -0.00037 -3.09130 D185 -2.58708 0.00000 -0.00002 -0.00012 -0.00014 -2.58722 D186 1.57507 0.00000 -0.00006 -0.00009 -0.00014 1.57493 D187 -0.51037 0.00000 -0.00004 -0.00008 -0.00012 -0.51049 D188 1.67577 0.00000 -0.00001 -0.00015 -0.00016 1.67561 D189 -0.44527 0.00000 -0.00005 -0.00011 -0.00016 -0.44543 D190 -2.53071 0.00000 -0.00003 -0.00011 -0.00014 -2.53085 D191 -0.53026 0.00000 -0.00002 -0.00011 -0.00013 -0.53039 D192 -2.65130 0.00000 -0.00006 -0.00007 -0.00013 -2.65143 D193 1.54645 0.00000 -0.00004 -0.00007 -0.00011 1.54634 D194 -0.66901 0.00000 0.00007 0.00007 0.00013 -0.66888 D195 -2.71972 0.00000 0.00007 0.00005 0.00011 -2.71961 D196 1.56444 0.00000 0.00007 0.00004 0.00011 1.56456 D197 2.45091 0.00000 -0.00006 0.00000 -0.00006 2.45084 D198 -0.71988 0.00000 -0.00004 -0.00005 -0.00009 -0.71997 D199 -1.76349 0.00000 -0.00006 0.00001 -0.00005 -1.76354 D200 1.34891 0.00000 -0.00004 -0.00004 -0.00008 1.34884 D201 0.21571 0.00000 -0.00007 0.00003 -0.00004 0.21567 D202 -2.95507 0.00000 -0.00005 -0.00002 -0.00007 -2.95514 D203 1.60335 0.00000 -0.00010 0.00006 -0.00005 1.60330 D204 -0.49215 0.00000 -0.00012 0.00005 -0.00007 -0.49222 D205 -2.56531 0.00000 -0.00011 0.00008 -0.00004 -2.56534 D206 -0.46113 0.00000 -0.00010 0.00006 -0.00005 -0.46118 D207 -2.55663 0.00000 -0.00013 0.00006 -0.00007 -2.55670 D208 1.65340 0.00000 -0.00012 0.00008 -0.00004 1.65336 D209 -2.56462 0.00000 -0.00011 0.00008 -0.00004 -2.56466 D210 1.62306 0.00000 -0.00014 0.00007 -0.00006 1.62300 D211 -0.45009 0.00000 -0.00013 0.00010 -0.00003 -0.45012 D212 1.16847 0.00000 0.00001 -0.00003 -0.00002 1.16845 D213 -0.92018 0.00000 0.00001 -0.00003 -0.00002 -0.92020 D214 -2.95901 0.00000 0.00002 -0.00005 -0.00003 -2.95904 D215 0.56996 0.00000 -0.00004 -0.00003 -0.00007 0.56988 D216 2.70399 0.00000 -0.00005 -0.00002 -0.00007 2.70393 D217 -1.54382 0.00000 -0.00005 -0.00001 -0.00006 -1.54388 D218 -0.60880 0.00000 0.00012 -0.00012 0.00000 -0.60880 D219 1.42020 0.00000 0.00011 -0.00018 -0.00007 1.42013 D220 -2.85628 0.00000 0.00012 -0.00019 -0.00006 -2.85634 D221 1.47831 0.00000 0.00013 -0.00012 0.00001 1.47832 D222 -2.77588 0.00000 0.00013 -0.00018 -0.00005 -2.77593 D223 -0.76917 0.00000 0.00014 -0.00019 -0.00005 -0.76922 D224 -2.69107 0.00000 0.00015 -0.00010 0.00005 -2.69102 D225 -0.66207 0.00000 0.00014 -0.00016 -0.00002 -0.66209 D226 1.34464 0.00000 0.00015 -0.00017 -0.00002 1.34462 D227 -2.97739 0.00000 -0.00020 0.00025 0.00005 -2.97733 D228 -0.85227 0.00000 -0.00022 0.00024 0.00003 -0.85224 D229 1.25210 0.00000 -0.00019 0.00027 0.00008 1.25218 D230 -1.00162 0.00000 -0.00006 0.00020 0.00014 -1.00148 D231 1.08435 0.00000 -0.00004 0.00015 0.00011 1.08445 D232 -3.11880 0.00000 -0.00005 0.00013 0.00009 -3.11871 D233 -3.02816 0.00000 -0.00006 0.00025 0.00020 -3.02796 D234 -0.94219 0.00000 -0.00004 0.00020 0.00016 -0.94202 D235 1.13785 0.00000 -0.00004 0.00019 0.00014 1.13800 D236 1.21336 0.00000 -0.00005 0.00025 0.00020 1.21356 D237 -2.98385 0.00000 -0.00003 0.00020 0.00016 -2.98369 D238 -0.90381 0.00000 -0.00004 0.00018 0.00014 -0.90367 D239 1.09902 0.00000 -0.00004 -0.00009 -0.00013 1.09889 D240 -1.11101 0.00000 -0.00006 -0.00012 -0.00017 -1.11118 D241 3.11745 0.00000 -0.00004 -0.00010 -0.00015 3.11731 D242 -0.01139 0.00000 -0.00001 -0.00002 -0.00004 -0.01143 D243 -3.12404 0.00000 -0.00004 0.00003 -0.00001 -3.12405 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003173 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-2.845153D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:52:57 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 -7.212415 0.002451 0.967029 2 6 0 -5.559267 0.286650 -0.717696 3 6 0 -6.317129 1.553672 -1.134654 4 6 0 -7.824223 1.274673 -1.084943 5 6 0 -8.157664 0.597605 0.218403 6 1 0 -6.023947 1.821440 -2.151862 7 1 0 -8.352324 2.237327 -1.149723 8 1 0 -9.174600 0.605338 0.596394 9 1 0 -5.851931 -0.571186 -1.334717 10 8 0 -5.886376 -0.041658 0.647350 11 8 0 -4.195774 0.558081 -0.841465 12 8 0 -5.960170 2.654445 -0.305320 13 1 0 -6.345663 2.504950 0.575739 14 8 0 -8.120152 0.467925 -2.231404 15 1 0 -8.997435 0.074071 -2.102887 16 6 0 -7.553697 -0.626136 2.297782 17 8 0 -6.969764 -1.789968 2.634969 18 8 0 -8.335127 -0.092256 3.050880 19 6 0 -6.374086 -2.661711 1.653583 20 1 0 -5.336235 -2.394862 1.459467 21 1 0 -6.434015 -3.660532 2.089095 22 1 0 -6.932327 -2.642456 0.713106 23 6 0 -2.268012 -0.907290 -0.608473 24 6 0 -0.775684 0.842617 -1.233889 25 6 0 -1.608188 1.913319 -0.505710 26 6 0 -2.471771 1.297423 0.616651 27 6 0 -3.228767 0.056999 0.090673 28 1 0 -1.571083 -1.304342 0.148075 29 1 0 -2.278158 2.361651 -1.245575 30 1 0 -1.809472 0.976116 1.431922 31 1 0 -3.722784 -0.444492 0.922495 32 1 0 -0.328521 1.248337 -2.144514 33 8 0 -1.531741 -0.265627 -1.649920 34 8 0 0.268353 0.469030 -0.328807 35 8 0 -0.772298 2.960550 -0.045121 36 1 0 -0.093524 2.547463 0.514645 37 8 0 -3.360813 2.228865 1.180235 38 1 0 -4.036436 2.434426 0.502899 39 6 0 -2.989654 -2.116872 -1.197445 40 8 0 -2.287798 -2.699872 -2.172715 41 8 0 -4.052578 -2.531643 -0.777532 42 6 0 -2.882716 -3.878662 -2.749014 43 1 0 -3.012604 -4.651387 -1.987115 44 1 0 -3.854288 -3.637806 -3.187224 45 1 0 -2.184002 -4.207270 -3.517776 46 6 0 2.654900 0.502974 -0.733106 47 6 0 3.642268 -0.889785 0.909521 48 6 0 2.907806 -2.035425 0.163548 49 6 0 1.447723 -1.646972 -0.091586 50 6 0 1.349772 -0.300042 -0.882330 51 1 0 3.401170 0.078241 -1.414017 52 1 0 2.918732 -2.913132 0.823429 53 1 0 0.976127 -2.439523 -0.684804 54 1 0 1.159387 -0.494884 -1.939143 55 1 0 3.528316 -0.999298 1.990585 56 8 0 3.109186 0.400405 0.617895 57 8 0 5.000292 -0.946680 0.542124 58 8 0 3.500256 -2.336564 -1.085118 59 1 0 4.407544 -2.634815 -0.896541 60 8 0 0.805531 -1.558608 1.174449 61 1 0 0.380293 -0.683792 1.198804 62 6 0 2.430393 1.947607 -1.154181 63 8 0 2.648954 2.839474 -0.179675 64 8 0 2.076818 2.222997 -2.280841 65 6 0 2.371336 4.215698 -0.537118 66 1 0 2.965458 4.508188 -1.405428 67 1 0 1.307592 4.324005 -0.758680 68 1 0 2.649628 4.798958 0.340295 69 6 0 7.311792 -1.316999 1.149271 70 6 0 7.531110 0.527767 -0.400800 71 6 0 6.639899 1.480830 0.423517 72 6 0 6.193178 0.831896 1.745368 73 6 0 5.965028 -0.675695 1.560592 74 1 0 7.834687 -1.618693 2.064253 75 1 0 5.751523 1.727024 -0.175063 76 1 0 7.023053 0.947431 2.452237 77 1 0 5.625191 -1.118657 2.503972 78 1 0 6.916319 -0.058524 -1.093201 79 8 0 8.201074 -0.402240 0.500607 80 8 0 8.491378 1.183510 -1.130369 81 1 0 8.747293 1.969424 -0.611650 82 8 0 7.398157 2.657969 0.677348 83 1 0 6.897613 3.189039 1.317762 84 8 0 5.102685 1.528662 2.316179 85 1 0 4.344810 1.466289 1.698977 86 6 0 7.141620 -2.592928 0.292904 87 8 0 8.034751 -2.686664 -0.701539 88 8 0 6.308679 -3.442219 0.511528 89 1 0 8.598569 -1.882462 -0.649132 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1288371 0.0230167 0.0216818 Leave Link 202 at Sat Mar 29 19:52:57 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 841 basis functions, 1580 primitive gaussians, 841 cartesian basis functions 196 alpha electrons 196 beta electrons nuclear repulsion energy 7775.5769750127 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 Sat Mar 29 19:52:57 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 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= 698 699 699 699 699 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:53:00 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 Sat Mar 29 19:53:00 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= -0.000045 -0.000035 -0.000001 Rot= 1.000000 -0.000001 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 Sat Mar 29 19:53:02 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= -2856.97336386810 DIIS: error= 2.33D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97336386810 IErMin= 1 ErrMin= 2.33D-05 ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-07 BMatP= 9.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.397 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=1.90D-04 OVMax= 1.87D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.95D-06 CP: 1.00D+00 E= -2856.97336560347 Delta-E= -0.000001735367 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97336560347 IErMin= 2 ErrMin= 2.60D-06 ErrMax= 2.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 9.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-01 0.106D+01 Coeff: -0.634D-01 0.106D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=2.13D-05 DE=-1.74D-06 OVMax= 3.04D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.22D-07 CP: 1.00D+00 1.07D+00 E= -2856.97336561427 Delta-E= -0.000000010805 Rises=F Damp=F DIIS: error= 3.45D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97336561427 IErMin= 2 ErrMin= 2.60D-06 ErrMax= 3.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-08 BMatP= 1.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-01 0.584D+00 0.461D+00 Coeff: -0.449D-01 0.584D+00 0.461D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=1.71D-05 DE=-1.08D-08 OVMax= 2.72D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 1.09D+00 4.93D-01 E= -2856.97336562803 Delta-E= -0.000000013757 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97336562803 IErMin= 4 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 1.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.173D+00 0.269D+00 0.573D+00 Coeff: -0.150D-01 0.173D+00 0.269D+00 0.573D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.55D-08 MaxDP=7.01D-06 DE=-1.38D-08 OVMax= 1.28D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.85D-08 CP: 1.00D+00 1.09D+00 5.64D-01 7.02D-01 E= -2856.97336562953 Delta-E= -0.000000001497 Rises=F Damp=F DIIS: error= 4.78D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97336562953 IErMin= 5 ErrMin= 4.78D-07 ErrMax= 4.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-10 BMatP= 2.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-02 0.642D-01 0.136D+00 0.364D+00 0.441D+00 Coeff: -0.597D-02 0.642D-01 0.136D+00 0.364D+00 0.441D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=3.05D-06 DE=-1.50D-09 OVMax= 4.86D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 1.00D+00 1.09D+00 5.78D-01 7.48D-01 5.86D-01 E= -2856.97336562978 Delta-E= -0.000000000251 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97336562978 IErMin= 6 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 3.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03-0.275D-02 0.194D-01 0.850D-01 0.249D+00 0.650D+00 Coeff: -0.112D-03-0.275D-02 0.194D-01 0.850D-01 0.249D+00 0.650D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.34D-09 MaxDP=6.26D-07 DE=-2.51D-10 OVMax= 9.60D-07 SCF Done: E(RB3LYP) = -2856.97336563 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0086 KE= 2.832499298617D+03 PE=-2.224316157756D+04 EE= 8.778111938298D+03 Leave Link 502 at Sat Mar 29 19:54:57 2014, MaxMem= 1048576000 cpu: 917.0 (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 Sat Mar 29 19:54:58 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 Sat Mar 29 19:54:58 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 Sat Mar 29 19:55:52 2014, MaxMem= 1048576000 cpu: 436.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.43058308D-01-2.63812094D-01-6.68240239D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012247 0.000000703 0.000007281 2 6 -0.000011554 -0.000006095 0.000011773 3 6 0.000004016 0.000000344 -0.000001827 4 6 -0.000002975 0.000000091 -0.000005319 5 6 0.000004331 0.000000747 0.000002628 6 1 -0.000000575 -0.000000232 0.000002545 7 1 -0.000000287 -0.000001557 0.000002237 8 1 0.000000809 -0.000000818 0.000000313 9 1 0.000000354 0.000002158 -0.000000162 10 8 0.000015915 0.000005126 -0.000011227 11 8 0.000000658 0.000000379 -0.000000651 12 8 0.000001112 0.000001476 -0.000001169 13 1 0.000000982 -0.000000720 0.000001328 14 8 0.000003336 -0.000003290 0.000005501 15 1 -0.000002660 0.000002987 -0.000000861 16 6 0.000010597 -0.000008214 -0.000002038 17 8 0.000000314 -0.000000557 -0.000003597 18 8 -0.000003531 0.000000795 0.000000142 19 6 -0.000005335 0.000007887 0.000011622 20 1 -0.000000444 0.000000666 -0.000001496 21 1 -0.000001270 0.000001150 0.000000002 22 1 0.000002819 -0.000001414 0.000000334 23 6 -0.000004772 -0.000012299 0.000008495 24 6 -0.000017721 -0.000002328 -0.000008076 25 6 -0.000000948 0.000000989 -0.000001437 26 6 -0.000000533 0.000006864 0.000002148 27 6 0.000003531 -0.000003744 0.000000885 28 1 0.000000784 0.000002394 -0.000001622 29 1 0.000001377 -0.000001670 -0.000000844 30 1 0.000000095 0.000000048 -0.000001658 31 1 -0.000001144 0.000003744 0.000000397 32 1 -0.000000143 -0.000001317 0.000003928 33 8 0.000004799 0.000010227 -0.000005402 34 8 0.000007022 -0.000002549 0.000002133 35 8 -0.000002465 -0.000002497 0.000000534 36 1 0.000001155 0.000000248 -0.000000544 37 8 -0.000004676 -0.000003718 -0.000001859 38 1 0.000001407 0.000001432 0.000000435 39 6 -0.000006750 0.000006132 0.000006925 40 8 0.000005324 -0.000003803 -0.000000757 41 8 0.000003219 0.000000969 -0.000002131 42 6 -0.000001186 -0.000000163 -0.000000047 43 1 0.000000195 -0.000000189 0.000000238 44 1 0.000000584 -0.000001366 0.000001928 45 1 -0.000001667 -0.000000780 0.000001498 46 6 0.000000129 -0.000002048 -0.000000004 47 6 0.000002089 0.000002106 0.000001325 48 6 0.000004853 -0.000002053 0.000001463 49 6 -0.000005062 0.000001921 0.000003942 50 6 0.000000703 0.000004905 -0.000001732 51 1 0.000000473 0.000000582 -0.000001085 52 1 -0.000000896 0.000001784 -0.000000715 53 1 0.000003068 -0.000000098 0.000001503 54 1 -0.000000553 -0.000001047 0.000002238 55 1 0.000001079 -0.000001782 -0.000001900 56 8 -0.000001027 0.000003342 -0.000006300 57 8 -0.000002328 0.000000273 0.000002054 58 8 0.000002216 0.000001138 0.000000629 59 1 -0.000000821 0.000000247 -0.000000599 60 8 -0.000000484 0.000000403 0.000000580 61 1 -0.000000260 -0.000004283 -0.000000152 62 6 0.000004974 -0.000003570 0.000022902 63 8 0.000002420 0.000000130 -0.000011940 64 8 -0.000001187 0.000002236 -0.000011671 65 6 -0.000000934 -0.000001334 0.000002691 66 1 0.000000378 0.000000468 0.000000026 67 1 0.000002089 0.000000808 -0.000002625 68 1 -0.000001892 -0.000000789 -0.000002097 69 6 0.000003431 0.000001322 0.000006186 70 6 0.000000789 0.000000856 -0.000001766 71 6 -0.000010169 -0.000006797 -0.000004484 72 6 0.000005605 0.000000057 -0.000001257 73 6 -0.000001951 -0.000000467 -0.000006926 74 1 0.000000417 0.000002937 -0.000002398 75 1 0.000002281 -0.000000022 0.000002516 76 1 -0.000002556 0.000001208 -0.000000072 77 1 -0.000000484 0.000001577 -0.000001942 78 1 0.000003711 0.000000319 -0.000001225 79 8 -0.000000274 -0.000001620 -0.000000524 80 8 0.000000150 -0.000001940 -0.000000487 81 1 -0.000001355 -0.000002485 -0.000003874 82 8 0.000001370 0.000005985 0.000006150 83 1 -0.000001136 -0.000000816 -0.000001312 84 8 -0.000001382 0.000007526 -0.000000985 85 1 0.000002967 -0.000004059 -0.000001733 86 6 -0.000008366 -0.000004436 -0.000011592 87 8 -0.000000189 -0.000003422 0.000003341 88 8 0.000005436 0.000000474 0.000002366 89 1 0.000000830 0.000002227 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022902 RMS 0.000004226 Leave Link 716 at Sat Mar 29 19:55:52 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013017 RMS 0.000002584 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 = .25838D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -3.60D-08 DEPred=-2.85D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.23D-03 DXMaxT set to 1.89D+00 ITU= 0 0 0 0 0 1 1 1 0 1 0 0 1 1 0 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 -1 0 0 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00133 0.00162 0.00282 0.00367 0.00445 Eigenvalues --- 0.00489 0.00528 0.00599 0.00664 0.00767 Eigenvalues --- 0.00800 0.00842 0.00950 0.00985 0.01108 Eigenvalues --- 0.01145 0.01236 0.01276 0.01318 0.01386 Eigenvalues --- 0.01394 0.01458 0.01494 0.01539 0.01549 Eigenvalues --- 0.01566 0.01588 0.01751 0.01815 0.01859 Eigenvalues --- 0.01893 0.02025 0.02238 0.02326 0.02430 Eigenvalues --- 0.02717 0.02813 0.02984 0.03034 0.03257 Eigenvalues --- 0.03278 0.03596 0.03692 0.03737 0.03932 Eigenvalues --- 0.04045 0.04315 0.04348 0.04424 0.04488 Eigenvalues --- 0.04525 0.04569 0.04667 0.04726 0.04841 Eigenvalues --- 0.04868 0.04941 0.04991 0.05015 0.05151 Eigenvalues --- 0.05243 0.05298 0.05379 0.05476 0.05509 Eigenvalues --- 0.05560 0.05697 0.05763 0.05887 0.05980 Eigenvalues --- 0.06039 0.06071 0.06223 0.06247 0.06453 Eigenvalues --- 0.06544 0.06681 0.06715 0.06774 0.06976 Eigenvalues --- 0.07023 0.07088 0.07167 0.07213 0.07314 Eigenvalues --- 0.07334 0.07418 0.07604 0.07794 0.08460 Eigenvalues --- 0.08662 0.08717 0.08840 0.09008 0.09566 Eigenvalues --- 0.09624 0.09976 0.10157 0.10210 0.10239 Eigenvalues --- 0.10342 0.10544 0.10695 0.10751 0.10923 Eigenvalues --- 0.11821 0.11948 0.12069 0.12504 0.12876 Eigenvalues --- 0.13589 0.14652 0.15430 0.15701 0.15838 Eigenvalues --- 0.15873 0.15929 0.15974 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16015 0.16019 0.16029 Eigenvalues --- 0.16061 0.16072 0.16187 0.16247 0.16419 Eigenvalues --- 0.16655 0.16753 0.16965 0.17139 0.17368 Eigenvalues --- 0.17559 0.17684 0.18088 0.18802 0.19196 Eigenvalues --- 0.19484 0.19930 0.20001 0.20389 0.20495 Eigenvalues --- 0.20920 0.21039 0.21605 0.21823 0.22224 Eigenvalues --- 0.23014 0.23505 0.23781 0.24267 0.24389 Eigenvalues --- 0.24741 0.24934 0.24993 0.25024 0.25106 Eigenvalues --- 0.25258 0.25494 0.25652 0.25874 0.26325 Eigenvalues --- 0.26583 0.26874 0.26926 0.27384 0.27547 Eigenvalues --- 0.27639 0.27738 0.27867 0.28042 0.28339 Eigenvalues --- 0.29085 0.29359 0.30137 0.30194 0.30495 Eigenvalues --- 0.30537 0.30635 0.30699 0.30737 0.30743 Eigenvalues --- 0.30803 0.30820 0.30872 0.30925 0.30940 Eigenvalues --- 0.31002 0.31080 0.31143 0.31153 0.31229 Eigenvalues --- 0.31354 0.31534 0.31642 0.31667 0.31703 Eigenvalues --- 0.31773 0.31848 0.31907 0.31931 0.31946 Eigenvalues --- 0.31980 0.32024 0.32391 0.32510 0.32809 Eigenvalues --- 0.33698 0.34659 0.35368 0.36645 0.37744 Eigenvalues --- 0.38319 0.38536 0.39288 0.40152 0.40587 Eigenvalues --- 0.40709 0.40804 0.41022 0.41640 0.41870 Eigenvalues --- 0.42066 0.42110 0.42490 0.43145 0.43359 Eigenvalues --- 0.43659 0.43894 0.44259 0.44413 0.44731 Eigenvalues --- 0.45018 0.45207 0.45478 0.48284 0.49526 Eigenvalues --- 0.51196 0.52060 0.52720 0.52740 0.53177 Eigenvalues --- 0.53304 0.53489 0.53637 0.53842 0.53965 Eigenvalues --- 0.54020 0.54171 0.54324 0.54419 0.54492 Eigenvalues --- 0.55758 0.63468 0.88556 0.89956 0.90963 Eigenvalues --- 0.91473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-6.64289055D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.11D-07 SmlDif= 1.00D-05 RMS Error= 0.7633888607D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.12701 0.02777 -0.15299 -0.04231 0.04052 Iteration 1 RMS(Cart)= 0.00032105 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.39D-03 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54106 0.00000 0.00000 0.00000 -0.00001 2.54106 R2 2.57899 0.00001 0.00001 0.00002 0.00003 2.57902 R3 2.85499 0.00000 0.00000 -0.00001 -0.00001 2.85498 R4 2.89908 0.00000 0.00000 0.00000 0.00000 2.89909 R5 2.07203 0.00000 0.00000 0.00000 -0.00001 2.07202 R6 2.72418 -0.00001 -0.00001 -0.00004 -0.00005 2.72413 R7 2.63758 0.00000 0.00001 0.00002 0.00004 2.63761 R8 2.89791 0.00000 0.00000 0.00001 0.00001 2.89791 R9 2.06350 0.00000 0.00000 0.00000 -0.00001 2.06349 R10 2.69040 0.00000 0.00000 0.00000 0.00000 2.69040 R11 2.84610 0.00000 0.00000 0.00001 0.00001 2.84611 R12 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 R13 2.70752 0.00000 0.00000 -0.00001 -0.00001 2.70750 R14 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R15 2.70902 0.00000 -0.00001 -0.00001 -0.00002 2.70900 R16 1.83918 0.00000 0.00000 0.00000 0.00000 1.83918 R17 1.83339 0.00000 0.00000 0.00000 0.00000 1.83339 R18 2.54179 -0.00001 0.00000 -0.00001 -0.00001 2.54178 R19 2.28557 0.00000 0.00000 0.00001 0.00001 2.28557 R20 2.72402 -0.00001 -0.00001 -0.00002 -0.00003 2.72399 R21 2.05800 0.00000 0.00000 0.00000 0.00000 2.05801 R22 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R23 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 R24 2.89178 0.00000 -0.00001 -0.00001 -0.00001 2.89176 R25 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 R26 2.69803 0.00001 0.00000 0.00002 0.00002 2.69806 R27 2.88500 0.00000 0.00000 -0.00001 -0.00001 2.88499 R28 2.90902 0.00000 0.00000 0.00000 0.00000 2.90902 R29 2.06474 0.00000 0.00000 0.00000 0.00000 2.06473 R30 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-1.00267 0.00000 -0.00006 -0.00032 -0.00038 -1.00305 D183 1.11024 0.00000 -0.00006 -0.00031 -0.00038 1.10986 D184 -3.09130 0.00000 -0.00006 -0.00031 -0.00037 -3.09167 D185 -2.58722 0.00000 -0.00001 -0.00002 -0.00003 -2.58725 D186 1.57493 0.00000 -0.00003 -0.00004 -0.00007 1.57486 D187 -0.51049 0.00000 -0.00002 -0.00003 -0.00005 -0.51054 D188 1.67561 0.00000 -0.00001 0.00000 -0.00001 1.67559 D189 -0.44543 0.00000 -0.00003 -0.00002 -0.00005 -0.44548 D190 -2.53085 0.00000 -0.00002 -0.00001 -0.00003 -2.53088 D191 -0.53039 0.00000 -0.00001 -0.00002 -0.00003 -0.53042 D192 -2.65143 0.00000 -0.00003 -0.00004 -0.00007 -2.65149 D193 1.54634 0.00000 -0.00002 -0.00003 -0.00005 1.54629 D194 -0.66888 0.00000 0.00004 0.00002 0.00006 -0.66882 D195 -2.71961 0.00000 0.00004 0.00004 0.00007 -2.71954 D196 1.56456 0.00000 0.00003 0.00005 0.00008 1.56464 D197 2.45084 0.00000 -0.00008 0.00006 -0.00001 2.45083 D198 -0.71997 0.00000 -0.00009 0.00000 -0.00009 -0.72006 D199 -1.76354 0.00000 -0.00007 0.00006 -0.00001 -1.76355 D200 1.34884 0.00000 -0.00009 0.00000 -0.00009 1.34874 D201 0.21567 0.00000 -0.00008 0.00005 -0.00003 0.21564 D202 -2.95514 0.00000 -0.00010 -0.00001 -0.00011 -2.95525 D203 1.60330 0.00000 -0.00005 -0.00001 -0.00006 1.60324 D204 -0.49222 0.00000 -0.00006 -0.00002 -0.00008 -0.49230 D205 -2.56534 0.00000 -0.00005 -0.00004 -0.00009 -2.56543 D206 -0.46118 0.00000 -0.00006 0.00001 -0.00005 -0.46123 D207 -2.55670 0.00000 -0.00007 0.00000 -0.00007 -2.55677 D208 1.65336 0.00000 -0.00006 -0.00002 -0.00008 1.65329 D209 -2.56466 0.00000 -0.00005 0.00000 -0.00005 -2.56471 D210 1.62300 0.00000 -0.00007 -0.00001 -0.00008 1.62292 D211 -0.45012 0.00000 -0.00005 -0.00002 -0.00008 -0.45020 D212 1.16845 0.00000 0.00001 -0.00002 -0.00002 1.16844 D213 -0.92020 0.00000 0.00000 -0.00002 -0.00002 -0.92022 D214 -2.95904 0.00000 0.00000 0.00000 0.00000 -2.95904 D215 0.56988 0.00000 -0.00003 -0.00005 -0.00009 0.56980 D216 2.70393 0.00000 -0.00003 -0.00004 -0.00007 2.70386 D217 -1.54388 0.00000 -0.00003 -0.00006 -0.00009 -1.54397 D218 -0.60880 0.00000 0.00006 0.00000 0.00006 -0.60873 D219 1.42013 0.00000 0.00005 0.00002 0.00007 1.42020 D220 -2.85634 0.00000 0.00005 0.00000 0.00006 -2.85629 D221 1.47832 0.00000 0.00007 0.00002 0.00009 1.47841 D222 -2.77593 0.00000 0.00006 0.00004 0.00009 -2.77584 D223 -0.76922 0.00000 0.00006 0.00002 0.00008 -0.76914 D224 -2.69102 0.00000 0.00008 -0.00002 0.00007 -2.69095 D225 -0.66209 0.00000 0.00007 0.00000 0.00007 -0.66201 D226 1.34462 0.00000 0.00007 -0.00001 0.00006 1.34468 D227 -2.97733 0.00000 -0.00020 0.00014 -0.00006 -2.97740 D228 -0.85224 0.00000 -0.00021 0.00014 -0.00006 -0.85231 D229 1.25218 0.00000 -0.00019 0.00011 -0.00008 1.25210 D230 -1.00148 0.00000 -0.00003 -0.00002 -0.00005 -1.00153 D231 1.08445 0.00000 -0.00002 0.00001 -0.00001 1.08444 D232 -3.11871 0.00000 -0.00003 0.00001 -0.00002 -3.11874 D233 -3.02796 0.00000 -0.00002 -0.00004 -0.00006 -3.02802 D234 -0.94202 0.00000 -0.00001 -0.00002 -0.00002 -0.94205 D235 1.13800 0.00000 -0.00001 -0.00002 -0.00003 1.13796 D236 1.21356 0.00000 -0.00001 -0.00004 -0.00005 1.21351 D237 -2.98369 0.00000 0.00000 -0.00002 -0.00002 -2.98371 D238 -0.90367 0.00000 -0.00001 -0.00002 -0.00003 -0.90370 D239 1.09889 0.00000 -0.00003 0.00004 0.00002 1.09891 D240 -1.11118 0.00000 -0.00005 0.00006 0.00001 -1.11117 D241 3.11731 0.00000 -0.00004 0.00005 0.00001 3.11732 D242 -0.01143 0.00000 -0.00005 -0.00002 -0.00007 -0.01150 D243 -3.12405 0.00000 -0.00003 0.00004 0.00000 -3.12405 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002388 0.001800 NO RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-1.437696D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Mar 29 19:55:53 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 -7.212533 0.002457 0.966906 2 6 0 -5.559348 0.286686 -0.717766 3 6 0 -6.317146 1.553752 -1.134708 4 6 0 -7.824256 1.274816 -1.085016 5 6 0 -8.157736 0.597707 0.218305 6 1 0 -6.023944 1.821538 -2.151902 7 1 0 -8.352334 2.237485 -1.149761 8 1 0 -9.174674 0.605458 0.596288 9 1 0 -5.852000 -0.571111 -1.334841 10 8 0 -5.886475 -0.041668 0.647237 11 8 0 -4.195824 0.558072 -0.841505 12 8 0 -5.960147 2.654509 -0.305366 13 1 0 -6.345580 2.504985 0.575715 14 8 0 -8.120190 0.468116 -2.231502 15 1 0 -8.997652 0.074593 -2.103195 16 6 0 -7.553867 -0.626198 2.297608 17 8 0 -6.969850 -1.789961 2.634859 18 8 0 -8.335458 -0.092419 3.050615 19 6 0 -6.373979 -2.661660 1.653571 20 1 0 -5.336072 -2.394833 1.459712 21 1 0 -6.434047 -3.660508 2.089005 22 1 0 -6.931970 -2.642340 0.712948 23 6 0 -2.268059 -0.907238 -0.608342 24 6 0 -0.775835 0.842690 -1.233859 25 6 0 -1.608362 1.913390 -0.505699 26 6 0 -2.471911 1.297500 0.616691 27 6 0 -3.228875 0.057046 0.090709 28 1 0 -1.571074 -1.304133 0.148234 29 1 0 -2.278348 2.361666 -1.245581 30 1 0 -1.809583 0.976211 1.431945 31 1 0 -3.722926 -0.444408 0.922535 32 1 0 -0.328690 1.248429 -2.144482 33 8 0 -1.531870 -0.265582 -1.649866 34 8 0 0.268227 0.469115 -0.328795 35 8 0 -0.772491 2.960663 -0.045180 36 1 0 -0.093796 2.547654 0.514738 37 8 0 -3.360975 2.228901 1.180303 38 1 0 -4.036544 2.434564 0.502945 39 6 0 -2.989555 -2.116944 -1.197223 40 8 0 -2.287245 -2.700339 -2.171950 41 8 0 -4.052717 -2.531495 -0.777711 42 6 0 -2.881981 -3.879265 -2.748158 43 1 0 -3.012252 -4.651754 -1.986084 44 1 0 -3.853345 -3.638486 -3.186868 45 1 0 -2.182950 -4.208152 -3.516512 46 6 0 2.654803 0.503080 -0.733182 47 6 0 3.642248 -0.889825 0.909295 48 6 0 2.907754 -2.035381 0.163239 49 6 0 1.447654 -1.646892 -0.091734 50 6 0 1.349659 -0.299914 -0.882380 51 1 0 3.401001 0.078381 -1.414201 52 1 0 2.918734 -2.913167 0.823012 53 1 0 0.975999 -2.439393 -0.684974 54 1 0 1.159232 -0.494715 -1.939190 55 1 0 3.528295 -0.999423 1.990348 56 8 0 3.109210 0.400408 0.617757 57 8 0 5.000269 -0.946759 0.541895 58 8 0 3.500125 -2.336349 -1.085505 59 1 0 4.407466 -2.634502 -0.897030 60 8 0 0.805610 -1.558641 1.174380 61 1 0 0.380128 -0.683952 1.198745 62 6 0 2.430332 1.947748 -1.154137 63 8 0 2.649081 2.839557 -0.179625 64 8 0 2.076626 2.223225 -2.280739 65 6 0 2.371494 4.215806 -0.536961 66 1 0 2.965795 4.508427 -1.405107 67 1 0 1.307799 4.324122 -0.758743 68 1 0 2.649582 4.798974 0.340578 69 6 0 7.311758 -1.317133 1.149087 70 6 0 7.531132 0.527801 -0.400790 71 6 0 6.639935 1.480790 0.423638 72 6 0 6.193125 0.831701 1.745369 73 6 0 5.964980 -0.675867 1.560409 74 1 0 7.834632 -1.618872 2.064064 75 1 0 5.751606 1.727142 -0.174939 76 1 0 7.022947 0.947152 2.452313 77 1 0 5.625103 -1.118923 2.503729 78 1 0 6.916341 -0.058404 -1.093262 79 8 0 8.201061 -0.402327 0.500516 80 8 0 8.491425 1.183591 -1.130280 81 1 0 8.747313 1.969485 -0.611519 82 8 0 7.398255 2.657854 0.677711 83 1 0 6.897676 3.188871 1.318140 84 8 0 5.102596 1.528418 2.316181 85 1 0 4.344780 1.466095 1.698902 86 6 0 7.141632 -2.593024 0.292638 87 8 0 8.034782 -2.686680 -0.701794 88 8 0 6.308759 -3.442381 0.511248 89 1 0 8.598532 -1.882431 -0.649366 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1288374 0.0230167 0.0216815 Leave Link 202 at Sat Mar 29 19:55:53 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 7775.5609694966 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 Sat Mar 29 19:55:53 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= 698 699 699 699 699 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:55:55 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 Sat Mar 29 19:55:56 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" B after Tr= -0.000037 -0.000004 -0.000038 Rot= 1.000000 -0.000006 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 Sat Mar 29 19:55:57 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= -2856.97336503184 DIIS: error= 1.56D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97336503184 IErMin= 1 ErrMin= 1.56D-05 ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-07 BMatP= 3.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 1.397 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=1.57D-04 OVMax= 1.38D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 E= -2856.97336563359 Delta-E= -0.000000601747 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2856.97336563359 IErMin= 2 ErrMin= 1.77D-06 ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-09 BMatP= 3.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-01 0.107D+01 Coeff: -0.657D-01 0.107D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=1.59D-05 DE=-6.02D-07 OVMax= 2.60D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 1.00D+00 1.08D+00 E= -2856.97336563853 Delta-E= -0.000000004942 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2856.97336563853 IErMin= 2 ErrMin= 1.77D-06 ErrMax= 2.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-09 BMatP= 5.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-01 0.562D+00 0.482D+00 Coeff: -0.440D-01 0.562D+00 0.482D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=1.04D-05 DE=-4.94D-09 OVMax= 2.13D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.64D-08 CP: 1.00D+00 1.09D+00 5.42D-01 E= -2856.97336564227 Delta-E= -0.000000003742 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2856.97336564227 IErMin= 4 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-10 BMatP= 5.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-01 0.178D+00 0.304D+00 0.534D+00 Coeff: -0.158D-01 0.178D+00 0.304D+00 0.534D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.57D-08 MaxDP=4.52D-06 DE=-3.74D-09 OVMax= 7.68D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 2.37D-08 CP: 1.00D+00 1.09D+00 6.13D-01 6.51D-01 E= -2856.97336564292 Delta-E= -0.000000000649 Rises=F Damp=F DIIS: error= 3.04D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2856.97336564292 IErMin= 5 ErrMin= 3.04D-07 ErrMax= 3.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-11 BMatP= 9.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-02 0.550D-01 0.135D+00 0.306D+00 0.510D+00 Coeff: -0.533D-02 0.550D-01 0.135D+00 0.306D+00 0.510D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=1.25D-06 DE=-6.49D-10 OVMax= 2.12D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 7.73D-09 CP: 1.00D+00 1.09D+00 6.31D-01 7.13D-01 6.59D-01 E= -2856.97336564306 Delta-E= -0.000000000144 Rises=F Damp=F DIIS: error= 8.86D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2856.97336564306 IErMin= 6 ErrMin= 8.86D-08 ErrMax= 8.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 7.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-03-0.561D-02 0.174D-01 0.712D-01 0.293D+00 0.624D+00 Coeff: 0.117D-03-0.561D-02 0.174D-01 0.712D-01 0.293D+00 0.624D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.26D-09 MaxDP=3.81D-07 DE=-1.44D-10 OVMax= 5.99D-07 SCF Done: E(RB3LYP) = -2856.97336564 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0086 KE= 2.832499328776D+03 PE=-2.224312986893D+04 EE= 8.778096205015D+03 Leave Link 502 at Sat Mar 29 19:57:51 2014, MaxMem= 1048576000 cpu: 901.6 (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 Sat Mar 29 19:57:51 2014, MaxMem= 1048576000 cpu: 4.2 (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 Sat Mar 29 19:57:51 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sat Mar 29 19:58:46 2014, MaxMem= 1048576000 cpu: 436.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.43341576D-01-2.63492663D-01-6.67993722D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000855 0.000002211 0.000005686 2 6 0.000002858 -0.000003339 0.000004508 3 6 0.000002341 0.000002252 -0.000000522 4 6 -0.000002091 0.000000612 -0.000001956 5 6 0.000003487 -0.000000379 0.000000976 6 1 -0.000000646 -0.000002170 0.000000197 7 1 0.000001582 -0.000000202 0.000001940 8 1 -0.000000113 -0.000001257 -0.000000336 9 1 -0.000001449 0.000001353 -0.000001230 10 8 0.000004727 0.000003774 -0.000002036 11 8 -0.000007515 0.000000209 -0.000000257 12 8 -0.000000521 0.000000086 0.000003000 13 1 0.000000108 -0.000000645 0.000000966 14 8 0.000001928 -0.000004293 0.000003105 15 1 -0.000002137 0.000002296 -0.000000087 16 6 0.000002909 -0.000003196 -0.000002693 17 8 0.000000958 0.000000081 -0.000000180 18 8 -0.000001435 0.000000188 0.000001166 19 6 -0.000003757 0.000004415 0.000003711 20 1 -0.000000689 0.000000587 0.000000481 21 1 0.000000020 0.000000463 0.000000581 22 1 0.000002048 -0.000000752 0.000002033 23 6 -0.000004730 -0.000006727 0.000007578 24 6 -0.000013978 -0.000002766 -0.000006613 25 6 0.000001078 -0.000000701 -0.000000834 26 6 -0.000002218 0.000001487 -0.000001586 27 6 0.000004566 -0.000000815 0.000004327 28 1 0.000000425 -0.000000046 -0.000003232 29 1 0.000000838 -0.000000824 -0.000000247 30 1 -0.000000616 -0.000000095 -0.000000741 31 1 -0.000001333 0.000003236 -0.000000008 32 1 0.000000033 -0.000002447 0.000001618 33 8 0.000004678 0.000006485 -0.000002471 34 8 0.000011036 -0.000004705 0.000003753 35 8 -0.000002725 0.000001242 0.000003064 36 1 0.000001586 -0.000001052 -0.000001734 37 8 -0.000003330 -0.000000242 -0.000002386 38 1 0.000002235 -0.000000622 -0.000001073 39 6 -0.000001351 0.000002629 -0.000000415 40 8 0.000001959 -0.000001633 0.000002164 41 8 0.000001305 0.000000375 0.000000312 42 6 -0.000000957 0.000000004 -0.000000093 43 1 0.000000279 -0.000000220 0.000000545 44 1 0.000000229 -0.000001052 0.000001757 45 1 -0.000001132 -0.000000658 0.000001415 46 6 0.000002372 -0.000000984 -0.000005048 47 6 -0.000001804 0.000000503 -0.000002520 48 6 0.000001836 0.000001832 0.000003649 49 6 -0.000002387 -0.000005666 -0.000000270 50 6 -0.000006205 0.000006930 0.000000752 51 1 -0.000000492 0.000000822 0.000001202 52 1 -0.000000129 0.000001051 -0.000000615 53 1 0.000001685 0.000000702 0.000000433 54 1 0.000000417 -0.000000585 0.000000561 55 1 0.000000243 -0.000000479 -0.000001399 56 8 0.000002589 -0.000001433 0.000001102 57 8 0.000000444 0.000002761 0.000000726 58 8 0.000002591 -0.000000132 -0.000000368 59 1 -0.000001683 -0.000000573 -0.000000543 60 8 -0.000000777 -0.000000249 0.000000132 61 1 -0.000000913 0.000004023 0.000000014 62 6 -0.000002080 -0.000000071 0.000011543 63 8 0.000003188 -0.000002359 -0.000006935 64 8 0.000001172 0.000000444 -0.000006379 65 6 -0.000001792 0.000000970 0.000001241 66 1 0.000000165 -0.000000296 -0.000000346 67 1 0.000000980 0.000000435 -0.000002235 68 1 -0.000001078 -0.000000940 -0.000001762 69 6 0.000002620 0.000001976 0.000002915 70 6 -0.000000978 0.000000244 0.000002733 71 6 -0.000000242 -0.000000187 -0.000004327 72 6 0.000003071 -0.000000251 0.000000988 73 6 -0.000000897 -0.000002975 -0.000001632 74 1 -0.000000534 0.000000915 -0.000001682 75 1 -0.000000349 -0.000000603 0.000000013 76 1 -0.000001348 -0.000000022 -0.000000878 77 1 0.000001016 0.000000809 -0.000001368 78 1 0.000000950 0.000001259 -0.000001152 79 8 0.000000127 -0.000000808 -0.000001630 80 8 -0.000000035 0.000002286 -0.000002163 81 1 -0.000000596 -0.000003097 -0.000001672 82 8 0.000000762 -0.000000364 -0.000001527 83 1 -0.000001999 -0.000000642 -0.000001282 84 8 0.000001270 0.000003778 -0.000002564 85 1 -0.000000412 -0.000000743 0.000000275 86 6 -0.000003081 -0.000005891 -0.000003962 87 8 -0.000000924 0.000001126 0.000000508 88 8 0.000001572 0.000002946 0.000001692 89 1 0.000002030 0.000000391 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013978 RMS 0.000002639 Leave Link 716 at Sat Mar 29 19:58:46 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 0.000009519 RMS 0.000001607 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 = .16065D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -1.33D-08 DEPred=-1.44D-08 R= 9.24D-01 Trust test= 9.24D-01 RLast= 2.20D-03 DXMaxT set to 1.89D+00 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 0 1 1 0 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 -1 0 0 -1 1 1 0 0 0 1 0 Eigenvalues --- 0.00138 0.00148 0.00281 0.00349 0.00447 Eigenvalues --- 0.00481 0.00527 0.00593 0.00666 0.00775 Eigenvalues --- 0.00800 0.00829 0.00957 0.00979 0.01083 Eigenvalues --- 0.01115 0.01253 0.01276 0.01310 0.01369 Eigenvalues --- 0.01395 0.01461 0.01505 0.01524 0.01548 Eigenvalues --- 0.01561 0.01588 0.01750 0.01839 0.01859 Eigenvalues --- 0.01899 0.02030 0.02239 0.02324 0.02426 Eigenvalues --- 0.02712 0.02815 0.02958 0.03040 0.03257 Eigenvalues --- 0.03281 0.03599 0.03681 0.03777 0.03928 Eigenvalues --- 0.04051 0.04290 0.04355 0.04430 0.04484 Eigenvalues --- 0.04518 0.04565 0.04669 0.04724 0.04845 Eigenvalues --- 0.04876 0.04953 0.04995 0.05018 0.05158 Eigenvalues --- 0.05252 0.05302 0.05371 0.05492 0.05516 Eigenvalues --- 0.05562 0.05701 0.05765 0.05889 0.05988 Eigenvalues --- 0.06054 0.06096 0.06222 0.06280 0.06504 Eigenvalues --- 0.06568 0.06706 0.06719 0.06763 0.06979 Eigenvalues --- 0.07027 0.07051 0.07166 0.07211 0.07322 Eigenvalues --- 0.07358 0.07496 0.07604 0.07802 0.08470 Eigenvalues --- 0.08661 0.08711 0.08812 0.09002 0.09574 Eigenvalues --- 0.09626 0.09973 0.10106 0.10211 0.10239 Eigenvalues --- 0.10342 0.10547 0.10694 0.10754 0.11092 Eigenvalues --- 0.11784 0.11940 0.12113 0.12470 0.12906 Eigenvalues --- 0.13642 0.14742 0.15451 0.15736 0.15831 Eigenvalues --- 0.15906 0.15913 0.15976 0.15990 0.15997 Eigenvalues --- 0.16001 0.16008 0.16018 0.16022 0.16052 Eigenvalues --- 0.16065 0.16080 0.16176 0.16262 0.16448 Eigenvalues --- 0.16649 0.16748 0.17045 0.17251 0.17345 Eigenvalues --- 0.17590 0.17792 0.18081 0.18826 0.19162 Eigenvalues --- 0.19546 0.19962 0.20036 0.20376 0.20518 Eigenvalues --- 0.20997 0.21249 0.21664 0.21878 0.22266 Eigenvalues --- 0.23259 0.23625 0.23939 0.24305 0.24437 Eigenvalues --- 0.24760 0.24952 0.24990 0.25032 0.25154 Eigenvalues --- 0.25328 0.25461 0.25687 0.25836 0.26300 Eigenvalues --- 0.26577 0.26898 0.26936 0.27404 0.27546 Eigenvalues --- 0.27642 0.27791 0.27854 0.28080 0.28359 Eigenvalues --- 0.29077 0.29454 0.30124 0.30194 0.30518 Eigenvalues --- 0.30548 0.30645 0.30700 0.30737 0.30744 Eigenvalues --- 0.30807 0.30842 0.30880 0.30932 0.30947 Eigenvalues --- 0.31028 0.31094 0.31148 0.31154 0.31221 Eigenvalues --- 0.31376 0.31476 0.31641 0.31668 0.31712 Eigenvalues --- 0.31774 0.31854 0.31907 0.31937 0.31946 Eigenvalues --- 0.31972 0.32219 0.32421 0.32482 0.32592 Eigenvalues --- 0.33700 0.34649 0.35272 0.36739 0.37211 Eigenvalues --- 0.37847 0.38529 0.39251 0.40179 0.40648 Eigenvalues --- 0.40781 0.40813 0.41025 0.41394 0.41883 Eigenvalues --- 0.41991 0.42219 0.42501 0.43144 0.43498 Eigenvalues --- 0.43595 0.43820 0.43951 0.44421 0.44717 Eigenvalues --- 0.45091 0.45220 0.45451 0.48250 0.49256 Eigenvalues --- 0.51223 0.51966 0.52716 0.52777 0.53149 Eigenvalues --- 0.53328 0.53392 0.53624 0.53960 0.54017 Eigenvalues --- 0.54046 0.54183 0.54255 0.54421 0.54463 Eigenvalues --- 0.55385 0.62943 0.88531 0.89948 0.90601 Eigenvalues --- 0.91483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-2.80077841D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.63D-07 SmlDif= 1.00D-05 RMS Error= 0.5056830060D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.21508 -0.06052 -0.27437 0.07104 0.04877 Iteration 1 RMS(Cart)= 0.00020392 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.19D-03 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54106 0.00000 0.00000 0.00000 0.00000 2.54105 R2 2.57902 0.00000 0.00001 0.00001 0.00002 2.57904 R3 2.85498 0.00000 0.00000 0.00000 -0.00001 2.85497 R4 2.89909 0.00000 0.00000 -0.00001 -0.00001 2.89908 R5 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 R6 2.72413 0.00000 -0.00002 -0.00001 -0.00003 2.72410 R7 2.63761 -0.00001 0.00001 0.00000 0.00001 2.63762 R8 2.89791 0.00000 0.00001 -0.00001 0.00000 2.89791 R9 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 R10 2.69040 0.00000 0.00000 0.00000 0.00000 2.69041 R11 2.84611 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0.00000 -2.99956 D93 -0.95596 0.00000 -0.00002 0.00003 0.00001 -0.95595 D94 -3.02235 0.00000 0.00000 0.00001 0.00001 -3.02234 D95 -0.95475 0.00000 -0.00001 0.00001 0.00000 -0.95475 D96 1.08885 0.00000 0.00000 0.00002 0.00002 1.08887 D97 -0.98032 0.00000 -0.00001 0.00000 -0.00001 -0.98033 D98 1.21407 0.00000 -0.00001 0.00001 0.00000 1.21407 D99 -3.00324 0.00000 0.00000 0.00000 0.00001 -3.00324 D100 -1.19800 0.00000 0.00002 -0.00001 0.00001 -1.19798 D101 0.88675 0.00000 0.00001 -0.00001 0.00000 0.88676 D102 3.00685 0.00000 0.00002 0.00001 0.00003 3.00689 D103 3.01389 0.00000 0.00003 -0.00001 0.00002 3.01391 D104 -1.18454 0.00000 0.00002 -0.00001 0.00001 -1.18453 D105 0.93556 0.00000 0.00003 0.00001 0.00004 0.93560 D106 0.98773 0.00000 0.00004 -0.00001 0.00002 0.98775 D107 3.07248 0.00000 0.00003 -0.00001 0.00001 3.07249 D108 -1.09060 0.00000 0.00003 0.00001 0.00004 -1.09056 D109 1.20639 0.00000 -0.00008 -0.00001 -0.00010 1.20629 D110 -0.95857 0.00000 -0.00009 -0.00001 -0.00010 -0.95866 D111 -3.00757 0.00000 -0.00008 -0.00001 -0.00009 -3.00766 D112 2.06269 0.00000 0.00000 0.00004 0.00004 2.06273 D113 -2.12904 0.00000 0.00000 0.00004 0.00005 -2.12899 D114 -0.02830 0.00000 -0.00001 0.00004 0.00003 -0.02827 D115 3.10583 0.00000 0.00001 -0.00001 0.00001 3.10583 D116 0.02102 0.00000 -0.00001 0.00002 0.00001 0.02103 D117 -1.05945 0.00000 -0.00003 -0.00007 -0.00010 -1.05955 D118 1.04995 0.00000 -0.00003 -0.00007 -0.00010 1.04986 D119 3.13571 0.00000 -0.00003 -0.00006 -0.00009 3.13562 D120 -2.83723 0.00000 0.00000 0.00002 0.00003 -2.83720 D121 1.37699 0.00000 0.00001 0.00002 0.00003 1.37702 D122 -0.74478 0.00000 0.00001 0.00003 0.00004 -0.74474 D123 1.35667 0.00000 0.00000 0.00002 0.00002 1.35669 D124 -0.71230 0.00000 0.00000 0.00002 0.00003 -0.71227 D125 -2.83407 0.00000 0.00001 0.00003 0.00004 -2.83403 D126 -0.79529 0.00000 0.00000 0.00002 0.00002 -0.79527 D127 -2.86426 0.00000 0.00000 0.00002 0.00002 -2.86424 D128 1.29716 0.00000 0.00001 0.00003 0.00003 1.29719 D129 1.27282 0.00000 -0.00001 -0.00003 -0.00003 1.27279 D130 -0.79779 0.00000 0.00000 -0.00003 -0.00004 -0.79783 D131 -2.87992 0.00000 0.00001 -0.00003 -0.00002 -2.87994 D132 2.07792 0.00000 -0.00002 -0.00003 -0.00005 2.07787 D133 -1.05628 0.00000 -0.00003 -0.00003 -0.00006 -1.05634 D134 -2.15136 0.00000 -0.00002 -0.00003 -0.00005 -2.15141 D135 0.99763 0.00000 -0.00003 -0.00003 -0.00006 0.99757 D136 -0.04059 0.00000 -0.00003 -0.00004 -0.00007 -0.04066 D137 3.10840 0.00000 -0.00004 -0.00004 -0.00008 3.10832 D138 1.53617 0.00000 -0.00001 0.00001 0.00000 1.53617 D139 -0.51460 0.00000 0.00000 0.00000 0.00000 -0.51460 D140 -2.64700 0.00000 -0.00001 0.00001 0.00000 -2.64699 D141 -0.50795 0.00000 -0.00001 0.00001 0.00000 -0.50795 D142 -2.55872 0.00000 0.00000 0.00000 0.00000 -2.55872 D143 1.59207 0.00000 -0.00001 0.00001 0.00001 1.59207 D144 -2.63360 0.00000 0.00000 -0.00001 -0.00001 -2.63362 D145 1.59881 0.00000 0.00000 -0.00002 -0.00001 1.59880 D146 -0.53358 0.00000 0.00000 -0.00001 -0.00001 -0.53359 D147 -0.60619 0.00000 0.00001 0.00001 0.00002 -0.60617 D148 -2.71004 0.00000 0.00001 0.00002 0.00003 -2.71001 D149 1.49402 0.00000 0.00001 0.00001 0.00003 1.49405 D150 -2.47122 0.00000 -0.00001 -0.00004 -0.00005 -2.47127 D151 -0.35946 0.00000 -0.00001 -0.00006 -0.00007 -0.35953 D152 1.65387 0.00000 -0.00001 -0.00005 -0.00006 1.65381 D153 0.98041 0.00000 0.00000 -0.00001 -0.00001 0.98040 D154 3.06738 0.00000 0.00000 0.00000 0.00000 3.06737 D155 -1.15453 0.00000 0.00000 0.00001 0.00001 -1.15452 D156 3.02095 0.00000 0.00000 -0.00001 -0.00001 3.02094 D157 -1.17527 0.00000 0.00000 0.00000 0.00000 -1.17527 D158 0.88600 0.00000 0.00000 0.00001 0.00001 0.88602 D159 -1.16851 0.00000 0.00000 -0.00001 -0.00001 -1.16852 D160 0.91845 0.00000 0.00000 0.00000 0.00000 0.91845 D161 2.97973 0.00000 0.00000 0.00001 0.00001 2.97974 D162 1.08019 0.00000 0.00003 -0.00005 -0.00003 1.08017 D163 -3.08012 0.00000 0.00003 -0.00005 -0.00002 -3.08014 D164 -1.01611 0.00000 0.00002 -0.00004 -0.00002 -1.01613 D165 -2.43775 0.00000 -0.00001 -0.00001 -0.00002 -2.43777 D166 -0.36339 0.00000 0.00000 0.00000 0.00000 -0.36339 D167 1.75100 0.00000 0.00000 -0.00001 -0.00001 1.75099 D168 1.76170 0.00000 0.00000 -0.00002 -0.00003 1.76168 D169 -2.44712 0.00000 0.00001 -0.00002 -0.00001 -2.44713 D170 -0.33274 0.00000 0.00001 -0.00002 -0.00002 -0.33275 D171 -0.34656 0.00000 -0.00001 -0.00001 -0.00003 -0.34659 D172 1.72781 0.00000 0.00000 -0.00001 -0.00001 1.72780 D173 -2.44100 0.00000 0.00000 -0.00001 -0.00002 -2.44102 D174 2.22498 0.00000 0.00005 0.00001 0.00006 2.22504 D175 0.09411 0.00000 0.00005 0.00001 0.00006 0.09417 D176 -2.00767 0.00000 0.00004 0.00002 0.00006 -2.00761 D177 2.75192 0.00000 -0.00005 0.00002 -0.00003 2.75190 D178 -1.45157 0.00000 -0.00006 0.00001 -0.00005 -1.45161 D179 0.67278 0.00000 -0.00005 0.00002 -0.00003 0.67275 D180 -3.08583 0.00000 0.00001 0.00004 0.00004 -3.08579 D181 0.04804 0.00000 0.00002 0.00003 0.00005 0.04809 D182 -1.00305 0.00000 -0.00012 -0.00022 -0.00034 -1.00339 D183 1.10986 0.00000 -0.00012 -0.00021 -0.00034 1.10952 D184 -3.09167 0.00000 -0.00012 -0.00021 -0.00033 -3.09200 D185 -2.58725 0.00000 -0.00003 0.00002 -0.00001 -2.58727 D186 1.57486 0.00000 -0.00002 0.00001 -0.00001 1.57486 D187 -0.51054 0.00000 -0.00002 0.00001 -0.00001 -0.51054 D188 1.67559 0.00000 -0.00003 0.00003 -0.00001 1.67559 D189 -0.44548 0.00000 -0.00002 0.00002 0.00000 -0.44548 D190 -2.53088 0.00000 -0.00002 0.00002 0.00000 -2.53088 D191 -0.53042 0.00000 -0.00002 0.00001 -0.00001 -0.53044 D192 -2.65149 0.00000 -0.00001 0.00000 -0.00001 -2.65150 D193 1.54629 0.00000 -0.00001 0.00000 -0.00001 1.54628 D194 -0.66882 0.00000 0.00001 -0.00001 0.00000 -0.66882 D195 -2.71954 0.00000 0.00001 0.00000 0.00001 -2.71953 D196 1.56464 0.00000 0.00000 0.00000 0.00001 1.56464 D197 2.45083 0.00000 0.00002 0.00001 0.00003 2.45086 D198 -0.72006 0.00000 -0.00003 0.00002 0.00000 -0.72006 D199 -1.76355 0.00000 0.00003 0.00000 0.00003 -1.76353 D200 1.34874 0.00000 -0.00002 0.00001 -0.00001 1.34874 D201 0.21564 0.00000 0.00002 0.00000 0.00002 0.21566 D202 -2.95525 0.00000 -0.00002 0.00001 -0.00001 -2.95526 D203 1.60324 0.00000 0.00001 0.00011 0.00012 1.60336 D204 -0.49230 0.00000 0.00001 0.00010 0.00011 -0.49220 D205 -2.56543 0.00000 0.00000 0.00010 0.00010 -2.56533 D206 -0.46123 0.00000 0.00001 0.00010 0.00011 -0.46111 D207 -2.55677 0.00000 0.00001 0.00009 0.00010 -2.55667 D208 1.65329 0.00000 0.00001 0.00009 0.00010 1.65338 D209 -2.56471 0.00000 0.00001 0.00009 0.00010 -2.56461 D210 1.62292 0.00000 0.00001 0.00008 0.00009 1.62301 D211 -0.45020 0.00000 0.00001 0.00008 0.00009 -0.45011 D212 1.16844 0.00000 -0.00001 -0.00006 -0.00006 1.16837 D213 -0.92022 0.00000 -0.00001 -0.00006 -0.00006 -0.92028 D214 -2.95904 0.00000 0.00000 -0.00005 -0.00005 -2.95910 D215 0.56980 0.00000 -0.00002 0.00003 0.00000 0.56980 D216 2.70386 0.00000 -0.00002 0.00001 -0.00001 2.70385 D217 -1.54397 0.00000 -0.00002 0.00001 -0.00001 -1.54398 D218 -0.60873 0.00000 -0.00002 -0.00010 -0.00012 -0.60885 D219 1.42020 0.00000 -0.00002 -0.00009 -0.00011 1.42009 D220 -2.85629 0.00000 -0.00002 -0.00010 -0.00012 -2.85641 D221 1.47841 0.00000 -0.00002 -0.00008 -0.00010 1.47831 D222 -2.77584 0.00000 -0.00001 -0.00008 -0.00009 -2.77593 D223 -0.76914 0.00000 -0.00002 -0.00009 -0.00010 -0.76925 D224 -2.69095 0.00000 -0.00002 -0.00009 -0.00011 -2.69106 D225 -0.66201 0.00000 -0.00002 -0.00008 -0.00010 -0.66211 D226 1.34468 0.00000 -0.00002 -0.00009 -0.00011 1.34457 D227 -2.97740 0.00000 0.00004 0.00003 0.00008 -2.97732 D228 -0.85231 0.00000 0.00004 0.00003 0.00007 -0.85224 D229 1.25210 0.00000 0.00004 0.00003 0.00007 1.25217 D230 -1.00153 0.00000 0.00003 0.00003 0.00006 -1.00147 D231 1.08444 0.00000 0.00003 0.00003 0.00006 1.08450 D232 -3.11874 0.00000 0.00002 0.00002 0.00005 -3.11869 D233 -3.02802 0.00000 0.00003 0.00002 0.00004 -3.02797 D234 -0.94205 0.00000 0.00002 0.00002 0.00005 -0.94200 D235 1.13796 0.00000 0.00002 0.00001 0.00004 1.13800 D236 1.21351 0.00000 0.00002 0.00002 0.00004 1.21355 D237 -2.98371 0.00000 0.00002 0.00002 0.00004 -2.98367 D238 -0.90370 0.00000 0.00002 0.00001 0.00003 -0.90367 D239 1.09891 0.00000 0.00003 0.00003 0.00006 1.09897 D240 -1.11117 0.00000 0.00004 0.00004 0.00007 -1.11110 D241 3.11732 0.00000 0.00003 0.00003 0.00006 3.11738 D242 -0.01150 0.00000 -0.00004 0.00002 -0.00001 -0.01151 D243 -3.12405 0.00000 0.00001 0.00001 0.00002 -3.12403 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001194 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-6.355030D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3447 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3648 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5108 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5341 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0965 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4415 -DE/DX = 0.0 ! ! R7 R(2,11) 1.3958 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5335 -DE/DX = 0.0 ! ! R9 R(3,6) 1.092 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4237 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5061 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0999 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4327 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0849 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4335 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9733 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9702 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3451 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2095 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4415 -DE/DX = 0.0 ! ! R21 R(19,20) 1.089 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0913 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0938 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5303 -DE/DX = 0.0 ! ! R25 R(23,28) 1.1026 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4277 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5267 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5394 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0926 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4046 -DE/DX = 0.0 ! ! R31 R(24,34) 1.4314 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5443 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0942 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4169 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5454 -DE/DX = 0.0 ! ! R36 R(26,30) 1.0984 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4056 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0897 -DE/DX = 0.0 ! ! R39 R(34,50) 1.4378 -DE/DX = 0.0 ! ! R40 R(35,36) 0.972 -DE/DX = 0.0 ! ! R41 R(37,38) 0.9785 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3355 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2158 -DE/DX = 0.0 ! ! R44 R(40,42) 1.4407 -DE/DX = 0.0 ! ! R45 R(42,43) 1.0929 -DE/DX = 0.0 ! ! R46 R(42,44) 1.0927 -DE/DX = 0.0 ! ! R47 R(42,45) 1.0896 -DE/DX = 0.0 ! ! R48 R(46,50) 1.5396 -DE/DX = 0.0 ! ! R49 R(46,51) 1.0959 -DE/DX = 0.0 ! ! R50 R(46,56) 1.429 -DE/DX = 0.0 ! ! R51 R(46,62) 1.5214 -DE/DX = 0.0 ! ! R52 R(47,48) 1.5519 -DE/DX = 0.0 ! ! R53 R(47,55) 1.0926 -DE/DX = 0.0 ! ! R54 R(47,56) 1.4261 -DE/DX = 0.0 ! ! R55 R(47,57) 1.408 -DE/DX = 0.0 ! ! R56 R(48,49) 1.5323 -DE/DX = 0.0 ! ! R57 R(48,52) 1.0981 -DE/DX = 0.0 ! ! R58 R(48,58) 1.4145 -DE/DX = 0.0 ! ! R59 R(49,50) 1.565 -DE/DX = 0.0 ! ! R60 R(49,53) 1.0966 -DE/DX = 0.0 ! ! R61 R(49,60) 1.4223 -DE/DX = 0.0 ! ! R62 R(50,54) 1.0914 -DE/DX = 0.0 ! ! R63 R(57,73) 1.4288 -DE/DX = 0.0 ! ! R64 R(58,59) 0.9735 -DE/DX = 0.0 ! ! R65 R(60,61) 0.973 -DE/DX = 0.0 ! ! R66 R(62,63) 1.339 -DE/DX = 0.0 ! ! R67 R(62,64) 1.2125 -DE/DX = 0.0 ! ! R68 R(63,65) 1.4487 -DE/DX = 0.0 ! ! R69 R(65,66) 1.092 -DE/DX = 0.0 ! ! R70 R(65,67) 1.092 -DE/DX = 0.0 ! ! R71 R(65,68) 1.0897 -DE/DX = 0.0 ! ! R72 R(69,73) 1.5473 -DE/DX = 0.0 ! ! R73 R(69,74) 1.0962 -DE/DX = 0.0 ! ! R74 R(69,79) 1.4312 -DE/DX = 0.0 ! ! R75 R(69,86) 1.5461 -DE/DX = 0.0 ! ! R76 R(70,71) 1.5434 -DE/DX = 0.0 ! ! R77 R(70,78) 1.096 -DE/DX = 0.0 ! ! R78 R(70,79) 1.4582 -DE/DX = 0.0 ! ! R79 R(70,80) 1.3727 -DE/DX = 0.0 ! ! R80 R(71,72) 1.5388 -DE/DX = 0.0 ! ! R81 R(71,75) 1.0991 -DE/DX = 0.0 ! ! R82 R(71,82) 1.4231 -DE/DX = 0.0 ! ! R83 R(72,73) 1.5359 -DE/DX = 0.0 ! ! R84 R(72,76) 1.0962 -DE/DX = 0.0 ! ! R85 R(72,84) 1.4144 -DE/DX = 0.0 ! ! R86 R(73,77) 1.0962 -DE/DX = 0.0 ! ! R87 R(80,81) 0.9758 -DE/DX = 0.0 ! ! R88 R(82,83) 0.9709 -DE/DX = 0.0 ! ! R89 R(84,85) 0.9794 -DE/DX = 0.0 ! ! R90 R(86,87) 1.3399 -DE/DX = 0.0 ! ! R91 R(86,88) 1.2095 -DE/DX = 0.0 ! ! R92 R(87,89) 0.9836 -DE/DX = 0.0 ! ! A1 A(5,1,10) 124.5347 -DE/DX = 0.0 ! ! A2 A(5,1,16) 121.0472 -DE/DX = 0.0 ! ! A3 A(10,1,16) 114.3545 -DE/DX = 0.0 ! ! A4 A(3,2,9) 111.1829 -DE/DX = 0.0 ! ! A5 A(3,2,10) 109.474 -DE/DX = 0.0 ! ! A6 A(3,2,11) 107.3296 -DE/DX = 0.0 ! ! A7 A(9,2,10) 107.1057 -DE/DX = 0.0 ! ! A8 A(9,2,11) 111.282 -DE/DX = 0.0 ! ! A9 A(10,2,11) 110.4824 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.0516 -DE/DX = 0.0 ! ! A11 A(2,3,6) 108.8494 -DE/DX = 0.0 ! ! A12 A(2,3,12) 110.8788 -DE/DX = 0.0 ! ! A13 A(4,3,6) 109.7966 -DE/DX = 0.0 ! ! A14 A(4,3,12) 111.6044 -DE/DX = 0.0 ! ! A15 A(6,3,12) 106.601 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.1126 -DE/DX = 0.0 ! ! A17 A(3,4,7) 108.1039 -DE/DX = 0.0 ! ! A18 A(3,4,14) 106.2291 -DE/DX = 0.0 ! ! A19 A(5,4,7) 109.7621 -DE/DX = 0.0 ! ! A20 A(5,4,14) 113.1785 -DE/DX = 0.0 ! ! A21 A(7,4,14) 110.2747 -DE/DX = 0.0 ! ! A22 A(1,5,4) 121.6775 -DE/DX = 0.0 ! ! A23 A(1,5,8) 117.9094 -DE/DX = 0.0 ! ! A24 A(4,5,8) 120.3855 -DE/DX = 0.0 ! ! A25 A(1,10,2) 115.7803 -DE/DX = 0.0 ! ! A26 A(2,11,27) 122.2308 -DE/DX = 0.0 ! ! A27 A(3,12,13) 108.0151 -DE/DX = 0.0 ! ! A28 A(4,14,15) 108.0208 -DE/DX = 0.0 ! ! A29 A(1,16,17) 118.8668 -DE/DX = 0.0 ! ! A30 A(1,16,18) 120.713 -DE/DX = 0.0 ! ! A31 A(17,16,18) 120.4199 -DE/DX = 0.0 ! ! A32 A(16,17,19) 122.1421 -DE/DX = 0.0 ! ! A33 A(17,19,20) 111.5295 -DE/DX = 0.0 ! ! A34 A(17,19,21) 105.018 -DE/DX = 0.0 ! ! A35 A(17,19,22) 111.3364 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.3492 -DE/DX = 0.0 ! ! A37 A(20,19,22) 109.1936 -DE/DX = 0.0 ! ! A38 A(21,19,22) 109.3419 -DE/DX = 0.0 ! ! A39 A(27,23,28) 108.0756 -DE/DX = 0.0 ! ! A40 A(27,23,33) 111.9501 -DE/DX = 0.0 ! ! A41 A(27,23,39) 112.2589 -DE/DX = 0.0 ! ! A42 A(28,23,33) 109.6567 -DE/DX = 0.0 ! ! A43 A(28,23,39) 106.1522 -DE/DX = 0.0 ! ! A44 A(33,23,39) 108.5668 -DE/DX = 0.0 ! ! A45 A(25,24,32) 110.9328 -DE/DX = 0.0 ! ! A46 A(25,24,33) 113.4405 -DE/DX = 0.0 ! ! A47 A(25,24,34) 106.0764 -DE/DX = 0.0 ! ! A48 A(32,24,33) 105.4525 -DE/DX = 0.0 ! ! A49 A(32,24,34) 108.9899 -DE/DX = 0.0 ! ! A50 A(33,24,34) 111.96 -DE/DX = 0.0 ! ! A51 A(24,25,26) 111.6428 -DE/DX = 0.0 ! ! A52 A(24,25,29) 107.2325 -DE/DX = 0.0 ! ! A53 A(24,25,35) 110.4135 -DE/DX = 0.0 ! ! A54 A(26,25,29) 108.2069 -DE/DX = 0.0 ! ! A55 A(26,25,35) 112.8578 -DE/DX = 0.0 ! ! A56 A(29,25,35) 106.1521 -DE/DX = 0.0 ! ! A57 A(25,26,27) 110.2824 -DE/DX = 0.0 ! ! A58 A(25,26,30) 108.597 -DE/DX = 0.0 ! ! A59 A(25,26,37) 112.3874 -DE/DX = 0.0 ! ! A60 A(27,26,30) 108.2504 -DE/DX = 0.0 ! ! A61 A(27,26,37) 111.0105 -DE/DX = 0.0 ! ! A62 A(30,26,37) 106.1179 -DE/DX = 0.0 ! ! A63 A(11,27,23) 110.2849 -DE/DX = 0.0 ! ! A64 A(11,27,26) 105.7342 -DE/DX = 0.0 ! ! A65 A(11,27,31) 110.5738 -DE/DX = 0.0 ! ! A66 A(23,27,26) 110.7154 -DE/DX = 0.0 ! ! A67 A(23,27,31) 110.0843 -DE/DX = 0.0 ! ! A68 A(26,27,31) 109.3674 -DE/DX = 0.0 ! ! A69 A(23,33,24) 114.5879 -DE/DX = 0.0 ! ! A70 A(24,34,50) 116.4083 -DE/DX = 0.0 ! ! A71 A(25,35,36) 106.5647 -DE/DX = 0.0 ! ! A72 A(26,37,38) 107.3615 -DE/DX = 0.0 ! ! A73 A(23,39,40) 112.2798 -DE/DX = 0.0 ! ! A74 A(23,39,41) 123.3908 -DE/DX = 0.0 ! ! A75 A(40,39,41) 124.2448 -DE/DX = 0.0 ! ! A76 A(39,40,42) 115.6118 -DE/DX = 0.0 ! ! A77 A(40,42,43) 110.4087 -DE/DX = 0.0 ! ! A78 A(40,42,44) 110.3183 -DE/DX = 0.0 ! ! A79 A(40,42,45) 105.3194 -DE/DX = 0.0 ! ! A80 A(43,42,44) 109.2532 -DE/DX = 0.0 ! ! A81 A(43,42,45) 110.7834 -DE/DX = 0.0 ! ! A82 A(44,42,45) 110.7143 -DE/DX = 0.0 ! ! A83 A(50,46,51) 108.3526 -DE/DX = 0.0 ! ! A84 A(50,46,56) 108.8866 -DE/DX = 0.0 ! ! A85 A(50,46,62) 110.0818 -DE/DX = 0.0 ! ! A86 A(51,46,56) 110.067 -DE/DX = 0.0 ! ! A87 A(51,46,62) 107.2483 -DE/DX = 0.0 ! ! A88 A(56,46,62) 112.1303 -DE/DX = 0.0 ! ! A89 A(48,47,55) 110.626 -DE/DX = 0.0 ! ! A90 A(48,47,56) 113.1197 -DE/DX = 0.0 ! ! A91 A(48,47,57) 107.5296 -DE/DX = 0.0 ! ! A92 A(55,47,56) 104.7171 -DE/DX = 0.0 ! ! A93 A(55,47,57) 110.7771 -DE/DX = 0.0 ! ! A94 A(56,47,57) 110.105 -DE/DX = 0.0 ! ! A95 A(47,48,49) 110.1111 -DE/DX = 0.0 ! ! A96 A(47,48,52) 107.2462 -DE/DX = 0.0 ! ! A97 A(47,48,58) 112.5356 -DE/DX = 0.0 ! ! A98 A(49,48,52) 108.1898 -DE/DX = 0.0 ! ! A99 A(49,48,58) 107.8245 -DE/DX = 0.0 ! ! A100 A(52,48,58) 110.8629 -DE/DX = 0.0 ! ! A101 A(48,49,50) 111.2209 -DE/DX = 0.0 ! ! A102 A(48,49,53) 108.4605 -DE/DX = 0.0 ! ! A103 A(48,49,60) 107.3223 -DE/DX = 0.0 ! ! A104 A(50,49,53) 108.7714 -DE/DX = 0.0 ! ! A105 A(50,49,60) 111.5959 -DE/DX = 0.0 ! ! A106 A(53,49,60) 109.4062 -DE/DX = 0.0 ! ! A107 A(34,50,46) 108.7425 -DE/DX = 0.0 ! ! A108 A(34,50,49) 108.2363 -DE/DX = 0.0 ! ! A109 A(34,50,54) 109.6978 -DE/DX = 0.0 ! ! A110 A(46,50,49) 110.2957 -DE/DX = 0.0 ! ! A111 A(46,50,54) 109.563 -DE/DX = 0.0 ! ! A112 A(49,50,54) 110.2747 -DE/DX = 0.0 ! ! A113 A(46,56,47) 112.1551 -DE/DX = 0.0 ! ! A114 A(47,57,73) 117.2295 -DE/DX = 0.0 ! ! A115 A(48,58,59) 106.5332 -DE/DX = 0.0 ! ! A116 A(49,60,61) 105.9895 -DE/DX = 0.0 ! ! A117 A(46,62,63) 114.0145 -DE/DX = 0.0 ! ! A118 A(46,62,64) 121.0546 -DE/DX = 0.0 ! ! A119 A(63,62,64) 124.9294 -DE/DX = 0.0 ! ! A120 A(62,63,65) 114.9546 -DE/DX = 0.0 ! ! A121 A(63,65,66) 110.2654 -DE/DX = 0.0 ! ! A122 A(63,65,67) 109.3281 -DE/DX = 0.0 ! ! A123 A(63,65,68) 105.1208 -DE/DX = 0.0 ! ! A124 A(66,65,67) 110.0043 -DE/DX = 0.0 ! ! A125 A(66,65,68) 110.9723 -DE/DX = 0.0 ! ! A126 A(67,65,68) 111.0426 -DE/DX = 0.0 ! ! A127 A(73,69,74) 107.9004 -DE/DX = 0.0 ! ! A128 A(73,69,79) 113.3528 -DE/DX = 0.0 ! ! A129 A(73,69,86) 113.1718 -DE/DX = 0.0 ! ! A130 A(74,69,79) 104.94 -DE/DX = 0.0 ! ! A131 A(74,69,86) 106.7207 -DE/DX = 0.0 ! ! A132 A(79,69,86) 110.1712 -DE/DX = 0.0 ! ! A133 A(71,70,78) 110.1122 -DE/DX = 0.0 ! ! A134 A(71,70,79) 109.2065 -DE/DX = 0.0 ! ! A135 A(71,70,80) 113.1302 -DE/DX = 0.0 ! ! A136 A(78,70,79) 107.8835 -DE/DX = 0.0 ! ! A137 A(78,70,80) 108.1905 -DE/DX = 0.0 ! ! A138 A(79,70,80) 108.168 -DE/DX = 0.0 ! ! A139 A(70,71,72) 111.4702 -DE/DX = 0.0 ! ! A140 A(70,71,75) 108.3107 -DE/DX = 0.0 ! ! A141 A(70,71,82) 107.3613 -DE/DX = 0.0 ! ! A142 A(72,71,75) 109.1252 -DE/DX = 0.0 ! ! A143 A(72,71,82) 110.5039 -DE/DX = 0.0 ! ! A144 A(75,71,82) 110.0304 -DE/DX = 0.0 ! ! A145 A(71,72,73) 110.7152 -DE/DX = 0.0 ! ! A146 A(71,72,76) 106.8397 -DE/DX = 0.0 ! ! A147 A(71,72,84) 111.2684 -DE/DX = 0.0 ! ! A148 A(73,72,76) 107.0662 -DE/DX = 0.0 ! ! A149 A(73,72,84) 114.6815 -DE/DX = 0.0 ! ! A150 A(76,72,84) 105.7543 -DE/DX = 0.0 ! ! A151 A(57,73,69) 108.6396 -DE/DX = 0.0 ! ! A152 A(57,73,72) 111.8536 -DE/DX = 0.0 ! ! A153 A(57,73,77) 109.1147 -DE/DX = 0.0 ! ! A154 A(69,73,72) 108.0298 -DE/DX = 0.0 ! ! A155 A(69,73,77) 109.3364 -DE/DX = 0.0 ! ! A156 A(72,73,77) 109.8245 -DE/DX = 0.0 ! ! A157 A(69,79,70) 113.7247 -DE/DX = 0.0 ! ! A158 A(70,80,81) 106.5996 -DE/DX = 0.0 ! ! A159 A(71,82,83) 107.1819 -DE/DX = 0.0 ! ! A160 A(72,84,85) 108.1126 -DE/DX = 0.0 ! ! A161 A(69,86,87) 113.2942 -DE/DX = 0.0 ! ! A162 A(69,86,88) 123.7225 -DE/DX = 0.0 ! ! A163 A(87,86,88) 122.9608 -DE/DX = 0.0 ! ! A164 A(86,87,89) 106.5796 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) 0.6855 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) -177.4087 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 177.6201 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -0.4741 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) -15.4357 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) 167.447 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) 140.4854 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) -39.7367 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) -42.2863 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) 137.4916 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 55.0953 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) -64.6738 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) 178.3686 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -63.0445 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) 177.1863 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 60.2287 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 177.0125 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 57.2433 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) -59.7143 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) 46.1633 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -74.4895 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 164.1553 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) 142.3925 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) -95.7522 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 23.0943 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 47.4459 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 166.7712 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -74.8786 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 166.6274 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -74.0473 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) 44.303 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -75.394 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) 43.9313 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 162.2815 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) -71.1193 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 50.6711 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) 170.5509 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -18.1248 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 159.9228 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -136.4158 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 41.6319 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 99.9173 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -82.035 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) 164.6453 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) 44.9371 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) -78.448 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 115.8899 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -124.3792 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) -6.101 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) -19.6783 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 160.5432 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) 87.2309 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) -153.239 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) -35.0132 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) -177.4926 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 65.8364 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -55.213 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 61.641 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -55.03 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) -176.0795 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -60.7631 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) -177.434 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 61.5165 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 57.7484 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -62.1973 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) -177.7667 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) 158.2152 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) -25.0059 -DE/DX = 0.0 ! ! D69 D(28,23,39,40) -83.9079 -DE/DX = 0.0 ! ! D70 D(28,23,39,41) 92.8709 -DE/DX = 0.0 ! ! D71 D(33,23,39,40) 33.9136 -DE/DX = 0.0 ! ! D72 D(33,23,39,41) -149.3076 -DE/DX = 0.0 ! ! D73 D(32,24,25,26) 168.5665 -DE/DX = 0.0 ! ! D74 D(32,24,25,29) 50.2058 -DE/DX = 0.0 ! ! D75 D(32,24,25,35) -65.0218 -DE/DX = 0.0 ! ! D76 D(33,24,25,26) 50.0914 -DE/DX = 0.0 ! ! D77 D(33,24,25,29) -68.2693 -DE/DX = 0.0 ! ! D78 D(33,24,25,35) 176.5031 -DE/DX = 0.0 ! ! D79 D(34,24,25,26) -73.2164 -DE/DX = 0.0 ! ! D80 D(34,24,25,29) 168.4229 -DE/DX = 0.0 ! ! D81 D(34,24,25,35) 53.1953 -DE/DX = 0.0 ! ! D82 D(25,24,33,23) -55.14 -DE/DX = 0.0 ! ! D83 D(32,24,33,23) -176.732 -DE/DX = 0.0 ! ! D84 D(34,24,33,23) 64.8776 -DE/DX = 0.0 ! ! D85 D(25,24,34,50) -166.7549 -DE/DX = 0.0 ! ! D86 D(32,24,34,50) -47.2572 -DE/DX = 0.0 ! ! D87 D(33,24,34,50) 69.0111 -DE/DX = 0.0 ! ! D88 D(24,25,26,27) -48.1037 -DE/DX = 0.0 ! ! D89 D(24,25,26,30) 70.3609 -DE/DX = 0.0 ! ! D90 D(24,25,26,37) -172.5493 -DE/DX = 0.0 ! ! D91 D(29,25,26,27) 69.6731 -DE/DX = 0.0 ! ! D92 D(29,25,26,30) -171.8624 -DE/DX = 0.0 ! ! D93 D(29,25,26,37) -54.7726 -DE/DX = 0.0 ! ! D94 D(35,25,26,27) -173.1679 -DE/DX = 0.0 ! ! D95 D(35,25,26,30) -54.7034 -DE/DX = 0.0 ! ! D96 D(35,25,26,37) 62.3864 -DE/DX = 0.0 ! ! D97 D(24,25,35,36) -56.1684 -DE/DX = 0.0 ! ! D98 D(26,25,35,36) 69.5609 -DE/DX = 0.0 ! ! D99 D(29,25,35,36) -172.0732 -DE/DX = 0.0 ! ! D100 D(25,26,27,11) -68.6403 -DE/DX = 0.0 ! ! D101 D(25,26,27,23) 50.8072 -DE/DX = 0.0 ! ! D102 D(25,26,27,31) 172.28 -DE/DX = 0.0 ! ! D103 D(30,26,27,11) 172.6832 -DE/DX = 0.0 ! ! D104 D(30,26,27,23) -67.8694 -DE/DX = 0.0 ! ! D105 D(30,26,27,31) 53.6035 -DE/DX = 0.0 ! ! D106 D(37,26,27,11) 56.5926 -DE/DX = 0.0 ! ! D107 D(37,26,27,23) 176.0401 -DE/DX = 0.0 ! ! D108 D(37,26,27,31) -62.487 -DE/DX = 0.0 ! ! D109 D(25,26,37,38) 69.1209 -DE/DX = 0.0 ! ! D110 D(27,26,37,38) -54.9218 -DE/DX = 0.0 ! ! D111 D(30,26,37,38) -172.321 -DE/DX = 0.0 ! ! D112 D(24,34,50,46) 118.1832 -DE/DX = 0.0 ! ! D113 D(24,34,50,49) -121.9849 -DE/DX = 0.0 ! ! D114 D(24,34,50,54) -1.6216 -DE/DX = 0.0 ! ! D115 D(23,39,40,42) 177.9509 -DE/DX = 0.0 ! ! D116 D(41,39,40,42) 1.2044 -DE/DX = 0.0 ! ! D117 D(39,40,42,43) -60.702 -DE/DX = 0.0 ! ! D118 D(39,40,42,44) 60.1578 -DE/DX = 0.0 ! ! D119 D(39,40,42,45) 179.6631 -DE/DX = 0.0 ! ! D120 D(51,46,50,34) -162.5613 -DE/DX = 0.0 ! ! D121 D(51,46,50,49) 78.8955 -DE/DX = 0.0 ! ! D122 D(51,46,50,54) -42.6728 -DE/DX = 0.0 ! ! D123 D(56,46,50,34) 77.7314 -DE/DX = 0.0 ! ! D124 D(56,46,50,49) -40.8118 -DE/DX = 0.0 ! ! D125 D(56,46,50,54) -162.3801 -DE/DX = 0.0 ! ! D126 D(62,46,50,34) -45.5668 -DE/DX = 0.0 ! ! D127 D(62,46,50,49) -164.11 -DE/DX = 0.0 ! ! D128 D(62,46,50,54) 74.3217 -DE/DX = 0.0 ! ! D129 D(50,46,56,47) 72.9272 -DE/DX = 0.0 ! ! D130 D(51,46,56,47) -45.7101 -DE/DX = 0.0 ! ! D131 D(62,46,56,47) -165.0072 -DE/DX = 0.0 ! ! D132 D(50,46,62,63) 119.0558 -DE/DX = 0.0 ! ! D133 D(50,46,62,64) -60.5203 -DE/DX = 0.0 ! ! D134 D(51,46,62,63) -123.2638 -DE/DX = 0.0 ! ! D135 D(51,46,62,64) 57.1601 -DE/DX = 0.0 ! ! D136 D(56,46,62,63) -2.3257 -DE/DX = 0.0 ! ! D137 D(56,46,62,64) 178.0981 -DE/DX = 0.0 ! ! D138 D(55,47,48,49) 88.0159 -DE/DX = 0.0 ! ! D139 D(55,47,48,52) -29.4845 -DE/DX = 0.0 ! ! D140 D(55,47,48,58) -151.6617 -DE/DX = 0.0 ! ! D141 D(56,47,48,49) -29.1036 -DE/DX = 0.0 ! ! D142 D(56,47,48,52) -146.6041 -DE/DX = 0.0 ! ! D143 D(56,47,48,58) 91.2187 -DE/DX = 0.0 ! ! D144 D(57,47,48,49) -150.8944 -DE/DX = 0.0 ! ! D145 D(57,47,48,52) 91.6051 -DE/DX = 0.0 ! ! D146 D(57,47,48,58) -30.572 -DE/DX = 0.0 ! ! D147 D(48,47,56,46) -34.7324 -DE/DX = 0.0 ! ! D148 D(55,47,56,46) -155.274 -DE/DX = 0.0 ! ! D149 D(57,47,56,46) 85.6012 -DE/DX = 0.0 ! ! D150 D(48,47,57,73) -141.5906 -DE/DX = 0.0 ! ! D151 D(55,47,57,73) -20.5958 -DE/DX = 0.0 ! ! D152 D(56,47,57,73) 94.7595 -DE/DX = 0.0 ! ! D153 D(47,48,49,50) 56.1734 -DE/DX = 0.0 ! ! D154 D(47,48,49,53) 175.7478 -DE/DX = 0.0 ! ! D155 D(47,48,49,60) -66.1499 -DE/DX = 0.0 ! ! D156 D(52,48,49,50) 173.0875 -DE/DX = 0.0 ! ! D157 D(52,48,49,53) -67.3382 -DE/DX = 0.0 ! ! D158 D(52,48,49,60) 50.7642 -DE/DX = 0.0 ! ! D159 D(58,48,49,50) -66.9509 -DE/DX = 0.0 ! ! D160 D(58,48,49,53) 52.6234 -DE/DX = 0.0 ! ! D161 D(58,48,49,60) 170.7258 -DE/DX = 0.0 ! ! D162 D(47,48,58,59) 61.8906 -DE/DX = 0.0 ! ! D163 D(49,48,58,59) -176.4778 -DE/DX = 0.0 ! ! D164 D(52,48,58,59) -58.2188 -DE/DX = 0.0 ! ! D165 D(48,49,50,34) -139.6728 -DE/DX = 0.0 ! ! D166 D(48,49,50,46) -20.8204 -DE/DX = 0.0 ! ! D167 D(48,49,50,54) 100.3246 -DE/DX = 0.0 ! ! D168 D(53,49,50,34) 100.9381 -DE/DX = 0.0 ! ! D169 D(53,49,50,46) -140.2095 -DE/DX = 0.0 ! ! D170 D(53,49,50,54) -19.0645 -DE/DX = 0.0 ! ! D171 D(60,49,50,34) -19.8563 -DE/DX = 0.0 ! ! D172 D(60,49,50,46) 98.996 -DE/DX = 0.0 ! ! D173 D(60,49,50,54) -139.8589 -DE/DX = 0.0 ! ! D174 D(48,49,60,61) 127.482 -DE/DX = 0.0 ! ! D175 D(50,49,60,61) 5.3922 -DE/DX = 0.0 ! ! D176 D(53,49,60,61) -115.031 -DE/DX = 0.0 ! ! D177 D(47,57,73,69) 157.6736 -DE/DX = 0.0 ! ! D178 D(47,57,73,72) -83.1687 -DE/DX = 0.0 ! ! D179 D(47,57,73,77) 38.5475 -DE/DX = 0.0 ! ! D180 D(46,62,63,65) -176.8049 -DE/DX = 0.0 ! ! D181 D(64,62,63,65) 2.7522 -DE/DX = 0.0 ! ! D182 D(62,63,65,66) -57.4708 -DE/DX = 0.0 ! ! D183 D(62,63,65,67) 63.5902 -DE/DX = 0.0 ! ! D184 D(62,63,65,68) -177.1395 -DE/DX = 0.0 ! ! D185 D(74,69,73,57) -148.2387 -DE/DX = 0.0 ! ! D186 D(74,69,73,72) 90.233 -DE/DX = 0.0 ! ! D187 D(74,69,73,77) -29.2518 -DE/DX = 0.0 ! ! D188 D(79,69,73,57) 96.0044 -DE/DX = 0.0 ! ! D189 D(79,69,73,72) -25.5238 -DE/DX = 0.0 ! ! D190 D(79,69,73,77) -145.0086 -DE/DX = 0.0 ! ! D191 D(86,69,73,57) -30.391 -DE/DX = 0.0 ! ! D192 D(86,69,73,72) -151.9193 -DE/DX = 0.0 ! ! D193 D(86,69,73,77) 88.5959 -DE/DX = 0.0 ! ! D194 D(73,69,79,70) -38.3206 -DE/DX = 0.0 ! ! D195 D(74,69,79,70) -155.8179 -DE/DX = 0.0 ! ! D196 D(86,69,79,70) 89.647 -DE/DX = 0.0 ! ! D197 D(73,69,86,87) 140.4222 -DE/DX = 0.0 ! ! D198 D(73,69,86,88) -41.2563 -DE/DX = 0.0 ! ! D199 D(74,69,86,87) -101.0441 -DE/DX = 0.0 ! ! D200 D(74,69,86,88) 77.2773 -DE/DX = 0.0 ! ! D201 D(79,69,86,87) 12.3551 -DE/DX = 0.0 ! ! D202 D(79,69,86,88) -169.3235 -DE/DX = 0.0 ! ! D203 D(78,70,71,72) 91.8591 -DE/DX = 0.0 ! ! D204 D(78,70,71,75) -28.2069 -DE/DX = 0.0 ! ! D205 D(78,70,71,82) -146.9882 -DE/DX = 0.0 ! ! D206 D(79,70,71,72) -26.4264 -DE/DX = 0.0 ! ! D207 D(79,70,71,75) -146.4924 -DE/DX = 0.0 ! ! D208 D(79,70,71,82) 94.7263 -DE/DX = 0.0 ! ! D209 D(80,70,71,72) -146.9472 -DE/DX = 0.0 ! ! D210 D(80,70,71,75) 92.9867 -DE/DX = 0.0 ! ! D211 D(80,70,71,82) -25.7946 -DE/DX = 0.0 ! ! D212 D(71,70,79,69) 66.9465 -DE/DX = 0.0 ! ! D213 D(78,70,79,69) -52.7246 -DE/DX = 0.0 ! ! D214 D(80,70,79,69) -169.5407 -DE/DX = 0.0 ! ! D215 D(71,70,80,81) 32.6469 -DE/DX = 0.0 ! ! D216 D(78,70,80,81) 154.9197 -DE/DX = 0.0 ! ! D217 D(79,70,80,81) -88.4628 -DE/DX = 0.0 ! ! D218 D(70,71,72,73) -34.8779 -DE/DX = 0.0 ! ! D219 D(70,71,72,76) 81.3716 -DE/DX = 0.0 ! ! D220 D(70,71,72,84) -163.6532 -DE/DX = 0.0 ! ! D221 D(75,71,72,73) 84.7067 -DE/DX = 0.0 ! ! D222 D(75,71,72,76) -159.0438 -DE/DX = 0.0 ! ! D223 D(75,71,72,84) -44.0686 -DE/DX = 0.0 ! ! D224 D(82,71,72,73) -154.1802 -DE/DX = 0.0 ! ! D225 D(82,71,72,76) -37.9306 -DE/DX = 0.0 ! ! D226 D(82,71,72,84) 77.0445 -DE/DX = 0.0 ! ! D227 D(70,71,82,83) -170.5923 -DE/DX = 0.0 ! ! D228 D(72,71,82,83) -48.8337 -DE/DX = 0.0 ! ! D229 D(75,71,82,83) 71.7403 -DE/DX = 0.0 ! ! D230 D(71,72,73,57) -57.3834 -DE/DX = 0.0 ! ! D231 D(71,72,73,69) 62.1338 -DE/DX = 0.0 ! ! D232 D(71,72,73,77) -178.6904 -DE/DX = 0.0 ! ! D233 D(76,72,73,57) -173.4925 -DE/DX = 0.0 ! ! D234 D(76,72,73,69) -53.9753 -DE/DX = 0.0 ! ! D235 D(76,72,73,77) 65.2005 -DE/DX = 0.0 ! ! D236 D(84,72,73,57) 69.5289 -DE/DX = 0.0 ! ! D237 D(84,72,73,69) -170.9539 -DE/DX = 0.0 ! ! D238 D(84,72,73,77) -51.7781 -DE/DX = 0.0 ! ! D239 D(71,72,84,85) 62.9629 -DE/DX = 0.0 ! ! D240 D(73,72,84,85) -63.6654 -DE/DX = 0.0 ! ! D241 D(76,72,84,85) 178.6091 -DE/DX = 0.0 ! ! D242 D(69,86,87,89) -0.6588 -DE/DX = 0.0 ! ! D243 D(88,86,87,89) -178.9948 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 83 0.932 Angstoms. Leave Link 103 at Sat Mar 29 19:58:46 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 -7.212533 0.002457 0.966906 2 6 0 -5.559348 0.286686 -0.717766 3 6 0 -6.317146 1.553752 -1.134708 4 6 0 -7.824256 1.274816 -1.085016 5 6 0 -8.157736 0.597707 0.218305 6 1 0 -6.023944 1.821538 -2.151902 7 1 0 -8.352334 2.237485 -1.149761 8 1 0 -9.174674 0.605458 0.596288 9 1 0 -5.852000 -0.571111 -1.334841 10 8 0 -5.886475 -0.041668 0.647237 11 8 0 -4.195824 0.558072 -0.841505 12 8 0 -5.960147 2.654509 -0.305366 13 1 0 -6.345580 2.504985 0.575715 14 8 0 -8.120190 0.468116 -2.231502 15 1 0 -8.997652 0.074593 -2.103195 16 6 0 -7.553867 -0.626198 2.297608 17 8 0 -6.969850 -1.789961 2.634859 18 8 0 -8.335458 -0.092419 3.050615 19 6 0 -6.373979 -2.661660 1.653571 20 1 0 -5.336072 -2.394833 1.459712 21 1 0 -6.434047 -3.660508 2.089005 22 1 0 -6.931970 -2.642340 0.712948 23 6 0 -2.268059 -0.907238 -0.608342 24 6 0 -0.775835 0.842690 -1.233859 25 6 0 -1.608362 1.913390 -0.505699 26 6 0 -2.471911 1.297500 0.616691 27 6 0 -3.228875 0.057046 0.090709 28 1 0 -1.571074 -1.304133 0.148234 29 1 0 -2.278348 2.361666 -1.245581 30 1 0 -1.809583 0.976211 1.431945 31 1 0 -3.722926 -0.444408 0.922535 32 1 0 -0.328690 1.248429 -2.144482 33 8 0 -1.531870 -0.265582 -1.649866 34 8 0 0.268227 0.469115 -0.328795 35 8 0 -0.772491 2.960663 -0.045180 36 1 0 -0.093796 2.547654 0.514738 37 8 0 -3.360975 2.228901 1.180303 38 1 0 -4.036544 2.434564 0.502945 39 6 0 -2.989555 -2.116944 -1.197223 40 8 0 -2.287245 -2.700339 -2.171950 41 8 0 -4.052717 -2.531495 -0.777711 42 6 0 -2.881981 -3.879265 -2.748158 43 1 0 -3.012252 -4.651754 -1.986084 44 1 0 -3.853345 -3.638486 -3.186868 45 1 0 -2.182950 -4.208152 -3.516512 46 6 0 2.654803 0.503080 -0.733182 47 6 0 3.642248 -0.889825 0.909295 48 6 0 2.907754 -2.035381 0.163239 49 6 0 1.447654 -1.646892 -0.091734 50 6 0 1.349659 -0.299914 -0.882380 51 1 0 3.401001 0.078381 -1.414201 52 1 0 2.918734 -2.913167 0.823012 53 1 0 0.975999 -2.439393 -0.684974 54 1 0 1.159232 -0.494715 -1.939190 55 1 0 3.528295 -0.999423 1.990348 56 8 0 3.109210 0.400408 0.617757 57 8 0 5.000269 -0.946759 0.541895 58 8 0 3.500125 -2.336349 -1.085505 59 1 0 4.407466 -2.634502 -0.897030 60 8 0 0.805610 -1.558641 1.174380 61 1 0 0.380128 -0.683952 1.198745 62 6 0 2.430332 1.947748 -1.154137 63 8 0 2.649081 2.839557 -0.179625 64 8 0 2.076626 2.223225 -2.280739 65 6 0 2.371494 4.215806 -0.536961 66 1 0 2.965795 4.508427 -1.405107 67 1 0 1.307799 4.324122 -0.758743 68 1 0 2.649582 4.798974 0.340578 69 6 0 7.311758 -1.317133 1.149087 70 6 0 7.531132 0.527801 -0.400790 71 6 0 6.639935 1.480790 0.423638 72 6 0 6.193125 0.831701 1.745369 73 6 0 5.964980 -0.675867 1.560409 74 1 0 7.834632 -1.618872 2.064064 75 1 0 5.751606 1.727142 -0.174939 76 1 0 7.022947 0.947152 2.452313 77 1 0 5.625103 -1.118923 2.503729 78 1 0 6.916341 -0.058404 -1.093262 79 8 0 8.201061 -0.402327 0.500516 80 8 0 8.491425 1.183591 -1.130280 81 1 0 8.747313 1.969485 -0.611519 82 8 0 7.398255 2.657854 0.677711 83 1 0 6.897676 3.188871 1.318140 84 8 0 5.102596 1.528418 2.316181 85 1 0 4.344780 1.466095 1.698902 86 6 0 7.141632 -2.593024 0.292638 87 8 0 8.034782 -2.686680 -0.701794 88 8 0 6.308759 -3.442381 0.511248 89 1 0 8.598532 -1.882431 -0.649366 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1288374 0.0230167 0.0216815 Leave Link 202 at Sat Mar 29 19:58:46 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21658 -19.21462 -19.21206 -19.20328 -19.19713 Alpha occ. eigenvalues -- -19.19565 -19.19248 -19.18965 -19.18821 -19.18283 Alpha occ. eigenvalues -- -19.18040 -19.17771 -19.17724 -19.17126 -19.16845 Alpha occ. eigenvalues -- -19.16065 -19.16041 -19.15932 -19.15890 -19.15575 Alpha occ. eigenvalues -- -19.15487 -19.14786 -19.14267 -19.13698 -10.33882 Alpha occ. eigenvalues -- -10.33640 -10.33314 -10.33033 -10.31235 -10.30972 Alpha occ. eigenvalues -- -10.30804 -10.30396 -10.28316 -10.28081 -10.27556 Alpha occ. eigenvalues -- -10.27229 -10.27159 -10.27133 -10.26520 -10.26042 Alpha occ. eigenvalues -- -10.25986 -10.25925 -10.25849 -10.25722 -10.25634 Alpha occ. eigenvalues -- -10.25411 -10.25003 -10.24623 -10.24565 -10.24560 Alpha occ. eigenvalues -- -10.21179 -1.12843 -1.12630 -1.12076 -1.11933 Alpha occ. eigenvalues -- -1.10702 -1.10248 -1.10026 -1.09171 -1.05964 Alpha occ. eigenvalues -- -1.05306 -1.05214 -1.04965 -1.04459 -1.03841 Alpha occ. eigenvalues -- -1.03730 -1.03591 -1.03544 -1.03478 -1.03134 Alpha occ. eigenvalues -- -1.02740 -1.02460 -1.02437 -1.02258 -1.00993 Alpha occ. eigenvalues -- -0.82370 -0.81984 -0.81593 -0.80932 -0.78579 Alpha occ. eigenvalues -- -0.78191 -0.77897 -0.77275 -0.74590 -0.73662 Alpha occ. eigenvalues -- -0.73244 -0.69529 -0.69421 -0.68973 -0.68526 Alpha occ. eigenvalues -- -0.68046 -0.66296 -0.65665 -0.64714 -0.62450 Alpha occ. eigenvalues -- -0.61294 -0.61083 -0.60402 -0.59801 -0.58969 Alpha occ. eigenvalues -- -0.58054 -0.57709 -0.57319 -0.56608 -0.56340 Alpha occ. eigenvalues -- -0.55491 -0.55430 -0.55308 -0.54793 -0.53927 Alpha occ. eigenvalues -- -0.53708 -0.53380 -0.52981 -0.52768 -0.52254 Alpha occ. eigenvalues -- -0.52029 -0.51684 -0.51038 -0.50578 -0.50369 Alpha occ. eigenvalues -- -0.49784 -0.49487 -0.49303 -0.48929 -0.48724 Alpha occ. eigenvalues -- -0.48540 -0.48409 -0.47882 -0.47783 -0.47571 Alpha occ. eigenvalues -- -0.47091 -0.46327 -0.45901 -0.45874 -0.45619 Alpha occ. eigenvalues -- -0.45293 -0.45134 -0.44951 -0.44257 -0.43817 Alpha occ. eigenvalues -- -0.43445 -0.43328 -0.42783 -0.42512 -0.42466 Alpha occ. eigenvalues -- -0.42125 -0.41930 -0.41478 -0.41245 -0.40361 Alpha occ. eigenvalues -- -0.40240 -0.39839 -0.39426 -0.39189 -0.38979 Alpha occ. eigenvalues -- -0.38806 -0.38529 -0.38039 -0.37738 -0.37703 Alpha occ. eigenvalues -- -0.37406 -0.37076 -0.36717 -0.35933 -0.35717 Alpha occ. eigenvalues -- -0.35692 -0.35384 -0.34739 -0.34287 -0.34217 Alpha occ. eigenvalues -- -0.33917 -0.33766 -0.33299 -0.33003 -0.32368 Alpha occ. eigenvalues -- -0.32266 -0.32254 -0.31685 -0.31618 -0.31554 Alpha occ. eigenvalues -- -0.30587 -0.30311 -0.30202 -0.30008 -0.29857 Alpha occ. eigenvalues -- -0.29561 -0.29410 -0.29030 -0.28492 -0.27814 Alpha occ. eigenvalues -- -0.27631 -0.27333 -0.26840 -0.26673 -0.25666 Alpha occ. eigenvalues -- -0.25405 Alpha virt. eigenvalues -- -0.04994 -0.01505 -0.01008 -0.00810 0.03329 Alpha virt. eigenvalues -- 0.03994 0.04741 0.05256 0.06232 0.06809 Alpha virt. eigenvalues -- 0.06832 0.07250 0.07530 0.08106 0.09012 Alpha virt. eigenvalues -- 0.09199 0.09477 0.09775 0.10004 0.10411 Alpha virt. eigenvalues -- 0.10684 0.11097 0.11253 0.11542 0.11691 Alpha virt. eigenvalues -- 0.11826 0.12225 0.12560 0.12795 0.13094 Alpha virt. eigenvalues -- 0.13144 0.13414 0.13733 0.14022 0.14250 Alpha virt. eigenvalues -- 0.14412 0.14502 0.14621 0.14823 0.14906 Alpha virt. eigenvalues -- 0.15032 0.15324 0.15489 0.15734 0.15945 Alpha virt. eigenvalues -- 0.16757 0.16927 0.17334 0.17499 0.17651 Alpha virt. eigenvalues -- 0.18033 0.18316 0.18493 0.18883 0.19027 Alpha virt. eigenvalues -- 0.19444 0.19566 0.19930 0.20344 0.20671 Alpha virt. eigenvalues -- 0.21021 0.21385 0.21720 0.22440 0.22651 Alpha virt. eigenvalues -- 0.23056 0.23200 0.23689 0.23863 0.24242 Alpha virt. eigenvalues -- 0.24748 0.25024 0.25636 0.25949 0.26525 Alpha virt. eigenvalues -- 0.27251 0.27359 0.28707 0.28956 0.29513 Alpha virt. eigenvalues -- 0.29887 0.30482 0.31333 0.31733 0.32055 Alpha virt. eigenvalues -- 0.32494 0.33470 0.33848 0.34203 0.35200 Alpha virt. eigenvalues -- 0.35501 0.36332 0.39250 0.39461 0.39878 Alpha virt. eigenvalues -- 0.40704 0.41271 0.47956 0.48073 0.48701 Alpha virt. eigenvalues -- 0.48856 0.49344 0.49773 0.50013 0.50178 Alpha virt. eigenvalues -- 0.50592 0.50899 0.51242 0.52288 0.52379 Alpha virt. eigenvalues -- 0.52946 0.53450 0.53636 0.53989 0.54217 Alpha virt. eigenvalues -- 0.54635 0.55347 0.55585 0.55878 0.56043 Alpha virt. eigenvalues -- 0.56286 0.56579 0.56800 0.56857 0.57063 Alpha virt. eigenvalues -- 0.57458 0.58192 0.58664 0.58715 0.59021 Alpha virt. eigenvalues -- 0.59073 0.59514 0.59793 0.60077 0.60606 Alpha virt. eigenvalues -- 0.60902 0.60947 0.61552 0.61993 0.62314 Alpha virt. eigenvalues -- 0.62436 0.62857 0.63524 0.63817 0.64597 Alpha virt. eigenvalues -- 0.64932 0.65583 0.66300 0.66430 0.66564 Alpha virt. eigenvalues -- 0.67303 0.67821 0.67991 0.68279 0.68823 Alpha virt. eigenvalues -- 0.69184 0.69575 0.70434 0.70765 0.71209 Alpha virt. eigenvalues -- 0.71464 0.71897 0.72048 0.73454 0.73742 Alpha virt. eigenvalues -- 0.74110 0.74575 0.74776 0.75348 0.75538 Alpha virt. eigenvalues -- 0.76116 0.77023 0.77510 0.77781 0.78146 Alpha virt. eigenvalues -- 0.78430 0.78649 0.78908 0.79201 0.80010 Alpha virt. eigenvalues -- 0.80187 0.80750 0.81039 0.81452 0.81811 Alpha virt. eigenvalues -- 0.82476 0.82765 0.83121 0.83299 0.83776 Alpha virt. eigenvalues -- 0.83858 0.84147 0.84580 0.84754 0.85049 Alpha virt. eigenvalues -- 0.85203 0.85466 0.85578 0.86220 0.86442 Alpha virt. eigenvalues -- 0.86630 0.87432 0.87676 0.87788 0.88041 Alpha virt. eigenvalues -- 0.88723 0.88903 0.89185 0.89888 0.90237 Alpha virt. eigenvalues -- 0.90256 0.90492 0.90952 0.91111 0.91554 Alpha virt. eigenvalues -- 0.91827 0.92668 0.92922 0.93061 0.93447 Alpha virt. eigenvalues -- 0.93617 0.93670 0.94441 0.95135 0.95434 Alpha virt. eigenvalues -- 0.95604 0.96283 0.96868 0.97583 0.98094 Alpha virt. eigenvalues -- 0.98579 0.98953 0.99155 1.00034 1.00500 Alpha virt. eigenvalues -- 1.00956 1.00998 1.01453 1.02199 1.02692 Alpha virt. eigenvalues -- 1.02898 1.03294 1.04139 1.04852 1.04982 Alpha virt. eigenvalues -- 1.05260 1.05836 1.05952 1.06999 1.07500 Alpha virt. eigenvalues -- 1.07795 1.08238 1.08648 1.08786 1.09417 Alpha virt. eigenvalues -- 1.09656 1.10386 1.10510 1.10648 1.11168 Alpha virt. eigenvalues -- 1.11712 1.12492 1.13161 1.13396 1.13808 Alpha virt. eigenvalues -- 1.14330 1.14485 1.14966 1.16130 1.16667 Alpha virt. eigenvalues -- 1.17568 1.18067 1.18483 1.18917 1.19759 Alpha virt. eigenvalues -- 1.20007 1.20497 1.21106 1.21695 1.22956 Alpha virt. eigenvalues -- 1.23393 1.23774 1.24168 1.25399 1.26191 Alpha virt. eigenvalues -- 1.26603 1.26908 1.27659 1.28208 1.29328 Alpha virt. eigenvalues -- 1.29796 1.30536 1.31452 1.32182 1.32328 Alpha virt. eigenvalues -- 1.32693 1.33335 1.33605 1.34764 1.35189 Alpha virt. eigenvalues -- 1.35718 1.36134 1.37041 1.37530 1.37972 Alpha virt. eigenvalues -- 1.38264 1.38788 1.39035 1.40669 1.41270 Alpha virt. eigenvalues -- 1.41361 1.41781 1.42723 1.43463 1.43685 Alpha virt. eigenvalues -- 1.44199 1.45824 1.46547 1.47483 1.47862 Alpha virt. eigenvalues -- 1.48073 1.48603 1.49114 1.49951 1.50327 Alpha virt. eigenvalues -- 1.50713 1.51918 1.52475 1.52708 1.53653 Alpha virt. eigenvalues -- 1.53926 1.54449 1.54939 1.55771 1.57097 Alpha virt. eigenvalues -- 1.57359 1.57806 1.58581 1.58901 1.59384 Alpha virt. eigenvalues -- 1.59503 1.60154 1.61120 1.61484 1.61922 Alpha virt. eigenvalues -- 1.62655 1.63398 1.63749 1.64462 1.65090 Alpha virt. eigenvalues -- 1.65491 1.65773 1.66618 1.67323 1.67716 Alpha virt. eigenvalues -- 1.68121 1.68684 1.69168 1.69507 1.70700 Alpha virt. eigenvalues -- 1.70919 1.71144 1.71425 1.71961 1.72095 Alpha virt. eigenvalues -- 1.72405 1.73045 1.73626 1.74008 1.74609 Alpha virt. eigenvalues -- 1.75062 1.75370 1.75649 1.76522 1.76800 Alpha virt. eigenvalues -- 1.77010 1.77448 1.77861 1.78132 1.78519 Alpha virt. eigenvalues -- 1.78642 1.79429 1.79742 1.80179 1.81189 Alpha virt. eigenvalues -- 1.81406 1.81766 1.82227 1.82517 1.82718 Alpha virt. eigenvalues -- 1.82897 1.83317 1.83771 1.84115 1.84826 Alpha virt. eigenvalues -- 1.85063 1.85658 1.85941 1.86493 1.87149 Alpha virt. eigenvalues -- 1.87416 1.88012 1.88320 1.88684 1.89207 Alpha virt. eigenvalues -- 1.89556 1.90036 1.90551 1.90980 1.91726 Alpha virt. eigenvalues -- 1.92148 1.92833 1.93428 1.93615 1.94275 Alpha virt. eigenvalues -- 1.94758 1.95301 1.95817 1.95959 1.96742 Alpha virt. eigenvalues -- 1.97533 1.97960 1.98269 1.98873 1.98978 Alpha virt. eigenvalues -- 1.99161 1.99486 1.99980 2.00386 2.00828 Alpha virt. eigenvalues -- 2.01511 2.01801 2.02265 2.02962 2.03586 Alpha virt. eigenvalues -- 2.03920 2.04572 2.04999 2.05367 2.06564 Alpha virt. eigenvalues -- 2.06872 2.07268 2.07788 2.07971 2.08909 Alpha virt. eigenvalues -- 2.09709 2.10234 2.10574 2.11127 2.11593 Alpha virt. eigenvalues -- 2.11754 2.11880 2.12494 2.12612 2.12845 Alpha virt. eigenvalues -- 2.13490 2.14223 2.14751 2.15052 2.15307 Alpha virt. eigenvalues -- 2.16037 2.16433 2.17424 2.18344 2.18752 Alpha virt. eigenvalues -- 2.19070 2.19922 2.20808 2.21035 2.22143 Alpha virt. eigenvalues -- 2.22341 2.23069 2.24324 2.24868 2.25320 Alpha virt. eigenvalues -- 2.25788 2.26204 2.26816 2.27688 2.28100 Alpha virt. eigenvalues -- 2.28648 2.28872 2.29523 2.29728 2.30581 Alpha virt. eigenvalues -- 2.31162 2.32616 2.32802 2.33594 2.34383 Alpha virt. eigenvalues -- 2.35038 2.35709 2.36222 2.37044 2.37958 Alpha virt. eigenvalues -- 2.38419 2.39081 2.40156 2.40758 2.41627 Alpha virt. eigenvalues -- 2.42022 2.42631 2.43687 2.44818 2.44973 Alpha virt. eigenvalues -- 2.45385 2.46458 2.47292 2.47715 2.47861 Alpha virt. eigenvalues -- 2.48399 2.49045 2.49774 2.49979 2.51081 Alpha virt. eigenvalues -- 2.51455 2.51915 2.52760 2.53908 2.54148 Alpha virt. eigenvalues -- 2.54914 2.55007 2.55636 2.56691 2.57592 Alpha virt. eigenvalues -- 2.58179 2.58649 2.58966 2.59730 2.60549 Alpha virt. eigenvalues -- 2.60850 2.62092 2.62784 2.63579 2.64299 Alpha virt. eigenvalues -- 2.64906 2.65802 2.66958 2.67731 2.68024 Alpha virt. eigenvalues -- 2.68449 2.69576 2.70045 2.71238 2.71549 Alpha virt. eigenvalues -- 2.71902 2.72792 2.75095 2.75888 2.76440 Alpha virt. eigenvalues -- 2.76719 2.78099 2.78408 2.79601 2.80296 Alpha virt. eigenvalues -- 2.80755 2.81397 2.81913 2.82954 2.85370 Alpha virt. eigenvalues -- 2.86260 2.86583 2.87458 2.88678 2.88988 Alpha virt. eigenvalues -- 2.89234 2.90229 2.91990 2.92680 2.93086 Alpha virt. eigenvalues -- 2.94629 2.95108 2.96712 2.97402 2.97558 Alpha virt. eigenvalues -- 2.98492 2.98650 2.99033 2.99776 2.99954 Alpha virt. eigenvalues -- 3.01895 3.03981 3.05244 3.06018 3.06975 Alpha virt. eigenvalues -- 3.08646 3.09584 3.11600 3.11966 3.12876 Alpha virt. eigenvalues -- 3.16246 3.18867 3.19881 3.24771 3.73674 Alpha virt. eigenvalues -- 3.74755 3.79589 3.82393 3.83983 3.89299 Alpha virt. eigenvalues -- 3.90581 3.93790 3.95257 3.97330 3.98696 Alpha virt. eigenvalues -- 4.00815 4.01226 4.02977 4.04688 4.09251 Alpha virt. eigenvalues -- 4.11013 4.13591 4.17410 4.19020 4.22997 Alpha virt. eigenvalues -- 4.23974 4.24279 4.25246 4.26301 4.30126 Alpha virt. eigenvalues -- 4.31788 4.32635 4.34687 4.35336 4.36261 Alpha virt. eigenvalues -- 4.36697 4.38975 4.39654 4.40849 4.45370 Alpha virt. eigenvalues -- 4.48164 4.48643 4.52306 4.53415 4.58041 Alpha virt. eigenvalues -- 4.60224 4.63095 4.67430 4.69114 4.70316 Alpha virt. eigenvalues -- 4.72082 4.74191 4.76074 4.77725 4.90849 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.298063 2 C 0.398641 3 C 0.060693 4 C 0.090640 5 C -0.251361 6 H 0.180779 7 H 0.151569 8 H 0.173448 9 H 0.165633 10 O -0.534927 11 O -0.540421 12 O -0.625023 13 H 0.414780 14 O -0.624163 15 H 0.397069 16 C 0.559083 17 O -0.433915 18 O -0.434685 19 C -0.231927 20 H 0.197467 21 H 0.174000 22 H 0.159529 23 C 0.025947 24 C 0.315710 25 C 0.088263 26 C 0.112351 27 C 0.077342 28 H 0.174583 29 H 0.166774 30 H 0.126938 31 H 0.189297 32 H 0.182336 33 O -0.484851 34 O -0.568719 35 O -0.623432 36 H 0.401914 37 O -0.649486 38 H 0.419546 39 C 0.636506 40 O -0.430963 41 O -0.495017 42 C -0.223865 43 H 0.174743 44 H 0.176166 45 H 0.177842 46 C 0.029587 47 C 0.352346 48 C 0.056525 49 C 0.128222 50 C 0.107204 51 H 0.201384 52 H 0.160517 53 H 0.157357 54 H 0.187308 55 H 0.162678 56 O -0.527380 57 O -0.516101 58 O -0.644555 59 H 0.429161 60 O -0.658432 61 H 0.423747 62 C 0.628899 63 O -0.452299 64 O -0.485079 65 C -0.244675 66 H 0.177661 67 H 0.205383 68 H 0.171152 69 C -0.008490 70 C 0.321493 71 C 0.108676 72 C 0.102051 73 C 0.079176 74 H 0.196011 75 H 0.139086 76 H 0.158420 77 H 0.162595 78 H 0.152892 79 O -0.533528 80 O -0.611242 81 H 0.430209 82 O -0.663362 83 H 0.417301 84 O -0.662918 85 H 0.433059 86 C 0.614740 87 O -0.571476 88 O -0.473449 89 H 0.443250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.298063 2 C 0.564274 3 C 0.241472 4 C 0.242209 5 C -0.077913 10 O -0.534927 11 O -0.540421 12 O -0.210243 14 O -0.227094 16 C 0.559083 17 O -0.433915 18 O -0.434685 19 C 0.299069 23 C 0.200530 24 C 0.498047 25 C 0.255037 26 C 0.239289 27 C 0.266639 33 O -0.484851 34 O -0.568719 35 O -0.221518 37 O -0.229939 39 C 0.636506 40 O -0.430963 41 O -0.495017 42 C 0.304885 46 C 0.230971 47 C 0.515024 48 C 0.217042 49 C 0.285579 50 C 0.294512 56 O -0.527380 57 O -0.516101 58 O -0.215394 60 O -0.234685 62 C 0.628899 63 O -0.452299 64 O -0.485079 65 C 0.309521 69 C 0.187522 70 C 0.474386 71 C 0.247762 72 C 0.260471 73 C 0.241771 79 O -0.533528 80 O -0.181033 82 O -0.246061 84 O -0.229859 86 C 0.614740 87 O -0.128225 88 O -0.473449 Electronic spatial extent (au): = 47012.1878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3643 Y= -0.6697 Z= -1.6979 Tot= 1.8612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -281.4654 YY= -289.5755 ZZ= -310.4924 XY= 30.8476 XZ= 49.1340 YZ= 4.6062 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.3791 YY= 4.2689 ZZ= -16.6480 XY= 30.8476 XZ= 49.1340 YZ= 4.6062 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -219.5520 YYY= 44.4480 ZZZ= -21.9329 XYY= -71.9687 XXY= 67.4501 XXZ= -126.8496 XZZ= 97.7701 YZZ= -38.5494 YYZ= -13.6564 XYZ= -32.7017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46629.0548 YYYY= -6221.2461 ZZZZ= -3455.3121 XXXY= 581.8730 XXXZ= 3115.8148 YYYX= 1057.3257 YYYZ= 144.3212 ZZZX= 215.5478 ZZZY= 114.5738 XXYY= -9199.2481 XXZZ= -9608.2923 YYZZ= -1538.5343 XXYZ= 19.0908 YYXZ= 60.1827 ZZXY= 12.0570 N-N= 7.775560969497D+03 E-N=-2.224312986372D+04 KE= 2.832499328776D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Mar 29 19:58:47 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP28\FOpt\RB3LYP\6-31G(d)\C27H38O24\DMENDIVE\29-Mar-2014\0 \\#P B3LYP/6-31G* # Opt Freq NoSymm\\GalacEster4d_Geom5_AM1_BOMD_S0_Mx Pts500_StpSz32500_Micro0_Seed1-0 input0498.dat, no previous checkpoint file, 21/03/2014\\0,1\C,-7.2125325483,0.0024565092,0.9669057835\C,-5. 5593479839,0.2866858166,-0.7177663873\C,-6.317146396,1.5537516324,-1.1 347079876\C,-7.8242555754,1.2748158874,-1.0850159413\C,-8.1577364558,0 .5977072471,0.2183045933\H,-6.0239438633,1.8215380109,-2.1519015998\H, -8.3523338236,2.2374848077,-1.1497610729\H,-9.1746738743,0.6054575024, 0.5962884139\H,-5.8520003445,-0.5711105026,-1.3348411106\O,-5.88647469 88,-0.0416678685,0.6472368579\O,-4.1958244865,0.5580722824,-0.84150517 73\O,-5.9601468728,2.6545094155,-0.3053663203\H,-6.3455801225,2.504984 7959,0.5757145876\O,-8.1201898156,0.4681164624,-2.2315019862\H,-8.9976 522155,0.0745928975,-2.1031953654\C,-7.5538667765,-0.6261978183,2.2976 084996\O,-6.9698496024,-1.7899613921,2.6348592421\O,-8.3354581404,-0.0 924186282,3.0506153009\C,-6.373978655,-2.6616599792,1.6535713781\H,-5. 3360716675,-2.3948328276,1.4597117261\H,-6.4340465204,-3.6605075757,2. 0890048757\H,-6.9319696276,-2.6423399207,0.7129478085\C,-2.2680594473, -0.9072380647,-0.608342241\C,-0.7758347824,0.8426897496,-1.2338585232\ C,-1.6083617927,1.9133903918,-0.5056986095\C,-2.4719105092,1.297500237 9,0.6166905336\C,-3.228875493,0.0570456686,0.0907089937\H,-1.571073690 2,-1.3041330645,0.1482336687\H,-2.2783484125,2.3616663856,-1.245580963 1\H,-1.8095828411,0.9762109468,1.4319452606\H,-3.7229260224,-0.4444084 258,0.9225352329\H,-0.3286898262,1.2484287246,-2.1444817298\O,-1.53186 95783,-0.265582171,-1.6498655881\O,0.2682273274,0.4691152726,-0.328795 0467\O,-0.7724910034,2.9606626057,-0.045179925\H,-0.0937957176,2.54765 39915,0.514737853\O,-3.3609746591,2.2289011473,1.1803031886\H,-4.03654 37494,2.4345643116,0.5029450793\C,-2.9895545198,-2.1169439161,-1.19722 29846\O,-2.2872453614,-2.7003386167,-2.1719501518\O,-4.0527169188,-2.5 314950227,-0.7777112824\C,-2.8819814906,-3.8792653041,-2.7481579256\H, -3.0122521811,-4.6517539937,-1.9860835188\H,-3.8533453594,-3.638485571 8,-3.1868680565\H,-2.1829502154,-4.2081520378,-3.5165119147\C,2.654803 4049,0.5030796681,-0.7331821967\C,3.6422484379,-0.8898249018,0.9092948 644\C,2.907754353,-2.035380618,0.1632387334\C,1.4476539282,-1.64689152 74,-0.0917339105\C,1.349659443,-0.2999137778,-0.882379855\H,3.40100079 75,0.0783809434,-1.4142013568\H,2.9187338096,-2.9131672696,0.823011802 3\H,0.9759993782,-2.439393223,-0.6849737291\H,1.1592321659,-0.49471519 98,-1.9391902649\H,3.52829523,-0.9994231406,1.990348003\O,3.1092099971 ,0.4004080562,0.6177565568\O,5.0002688134,-0.9467588781,0.5418946662\O ,3.5001246283,-2.3363489733,-1.0855049035\H,4.4074659758,-2.634501641, -0.8970295659\O,0.805609609,-1.5586406214,1.174380317\H,0.3801279144,- 0.6839523163,1.1987445046\C,2.4303321697,1.9477478538,-1.154136639\O,2 .6490808541,2.8395572477,-0.1796248084\O,2.0766257949,2.223225244,-2.2 807387208\C,2.371493941,4.2158063502,-0.5369607776\H,2.9657950675,4.50 84265719,-1.4051065056\H,1.3077989483,4.3241223638,-0.7587434752\H,2.6 495821699,4.7989735371,0.3405778463\C,7.3117585,-1.3171334905,1.149086 5287\C,7.5311324588,0.5278008958,-0.4007904233\C,6.6399347464,1.480789 5676,0.4236377009\C,6.1931251194,0.8317007445,1.745369131\C,5.96498043 26,-0.6758672957,1.560408758\H,7.834631564,-1.6188720044,2.0640641332\ H,5.751606485,1.7271422688,-0.1749386198\H,7.0229470019,0.9471522658,2 .4523130155\H,5.6251031655,-1.1189233904,2.5037292618\H,6.9163410893,- 0.0584044613,-1.0932623459\O,8.2010610644,-0.4023265971,0.5005159257\O ,8.4914246244,1.1835906896,-1.1302795841\H,8.7473133533,1.9694849402,- 0.6115189047\O,7.3982548492,2.6578544339,0.6777110968\H,6.8976760046,3 .1888713252,1.3181399793\O,5.1025958501,1.5284175381,2.316180921\H,4.3 447800639,1.4660950597,1.6989018528\C,7.1416315946,-2.5930238744,0.292 6381111\O,8.0347818946,-2.6866798785,-0.7017944552\O,6.3087585937,-3.4 423808643,0.5112481997\H,8.5985320232,-1.8824306199,-0.6493663361\\Ver sion=ES64L-G09RevD.01\HF=-2856.9733656\RMSD=4.259e-09\RMSF=2.639e-06\D ipole=-0.1433416,-0.2634927,-0.6679937\Quadrupole=9.2035364,3.173853,- 12.3773894,22.9344617,36.5299341,3.4246337\PG=C01 [X(C27H38O24)]\\@ I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Leave Link 9999 at Sat Mar 29 19:58:47 2014, MaxMem= 1048576000 cpu: 0.3 Job cpu time: 0 days 21 hours 3 minutes 51.9 seconds. File lengths (MBytes): RWF= 436 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 29 19:58:47 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 Sat Mar 29 19:58:47 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) Structure from the checkpoint file: "/work/etsmei/dmendive/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.chk" ---------------------------------------------------------------------- GalacEster4d_Geom5_AM1_BOMD_S0_MxPts500_StpSz32500_Micro0_Seed1-0 inpu t0498.dat, no previous checkpoint file, 21/03/2014 ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-7.2125325483,0.0024565092,0.9669057835 C,0,-5.5593479839,0.2866858166,-0.7177663873 C,0,-6.317146396,1.5537516324,-1.1347079876 C,0,-7.8242555754,1.2748158874,-1.0850159413 C,0,-8.1577364558,0.5977072471,0.2183045933 H,0,-6.0239438633,1.8215380109,-2.1519015998 H,0,-8.3523338236,2.2374848077,-1.1497610729 H,0,-9.1746738743,0.6054575024,0.5962884139 H,0,-5.8520003445,-0.5711105026,-1.3348411106 O,0,-5.8864746988,-0.0416678685,0.6472368579 O,0,-4.1958244865,0.5580722824,-0.8415051773 O,0,-5.9601468728,2.6545094155,-0.3053663203 H,0,-6.3455801225,2.5049847959,0.5757145876 O,0,-8.1201898156,0.4681164624,-2.2315019862 H,0,-8.9976522155,0.0745928975,-2.1031953654 C,0,-7.5538667765,-0.6261978183,2.2976084996 O,0,-6.9698496024,-1.7899613921,2.6348592421 O,0,-8.3354581404,-0.0924186282,3.0506153009 C,0,-6.373978655,-2.6616599792,1.6535713781 H,0,-5.3360716675,-2.3948328276,1.4597117261 H,0,-6.4340465204,-3.6605075757,2.0890048757 H,0,-6.9319696276,-2.6423399207,0.7129478085 C,0,-2.2680594473,-0.9072380647,-0.608342241 C,0,-0.7758347824,0.8426897496,-1.2338585232 C,0,-1.6083617927,1.9133903918,-0.5056986095 C,0,-2.4719105092,1.2975002379,0.6166905336 C,0,-3.228875493,0.0570456686,0.0907089937 H,0,-1.5710736902,-1.3041330645,0.1482336687 H,0,-2.2783484125,2.3616663856,-1.2455809631 H,0,-1.8095828411,0.9762109468,1.4319452606 H,0,-3.7229260224,-0.4444084258,0.9225352329 H,0,-0.3286898262,1.2484287246,-2.1444817298 O,0,-1.5318695783,-0.265582171,-1.6498655881 O,0,0.2682273274,0.4691152726,-0.3287950467 O,0,-0.7724910034,2.9606626057,-0.045179925 H,0,-0.0937957176,2.5476539915,0.514737853 O,0,-3.3609746591,2.2289011473,1.1803031886 H,0,-4.0365437494,2.4345643116,0.5029450793 C,0,-2.9895545198,-2.1169439161,-1.1972229846 O,0,-2.2872453614,-2.7003386167,-2.1719501518 O,0,-4.0527169188,-2.5314950227,-0.7777112824 C,0,-2.8819814906,-3.8792653041,-2.7481579256 H,0,-3.0122521811,-4.6517539937,-1.9860835188 H,0,-3.8533453594,-3.6384855718,-3.1868680565 H,0,-2.1829502154,-4.2081520378,-3.5165119147 C,0,2.6548034049,0.5030796681,-0.7331821967 C,0,3.6422484379,-0.8898249018,0.9092948644 C,0,2.907754353,-2.035380618,0.1632387334 C,0,1.4476539282,-1.6468915274,-0.0917339105 C,0,1.349659443,-0.2999137778,-0.882379855 H,0,3.4010007975,0.0783809434,-1.4142013568 H,0,2.9187338096,-2.9131672696,0.8230118023 H,0,0.9759993782,-2.439393223,-0.6849737291 H,0,1.1592321659,-0.4947151998,-1.9391902649 H,0,3.52829523,-0.9994231406,1.990348003 O,0,3.1092099971,0.4004080562,0.6177565568 O,0,5.0002688134,-0.9467588781,0.5418946662 O,0,3.5001246283,-2.3363489733,-1.0855049035 H,0,4.4074659758,-2.634501641,-0.8970295659 O,0,0.805609609,-1.5586406214,1.174380317 H,0,0.3801279144,-0.6839523163,1.1987445046 C,0,2.4303321697,1.9477478538,-1.154136639 O,0,2.6490808541,2.8395572477,-0.1796248084 O,0,2.0766257949,2.223225244,-2.2807387208 C,0,2.371493941,4.2158063502,-0.5369607776 H,0,2.9657950675,4.5084265719,-1.4051065056 H,0,1.3077989483,4.3241223638,-0.7587434752 H,0,2.6495821699,4.7989735371,0.3405778463 C,0,7.3117585,-1.3171334905,1.1490865287 C,0,7.5311324588,0.5278008958,-0.4007904233 C,0,6.6399347464,1.4807895676,0.4236377009 C,0,6.1931251194,0.8317007445,1.745369131 C,0,5.9649804326,-0.6758672957,1.560408758 H,0,7.834631564,-1.6188720044,2.0640641332 H,0,5.751606485,1.7271422688,-0.1749386198 H,0,7.0229470019,0.9471522658,2.4523130155 H,0,5.6251031655,-1.1189233904,2.5037292618 H,0,6.9163410893,-0.0584044613,-1.0932623459 O,0,8.2010610644,-0.4023265971,0.5005159257 O,0,8.4914246244,1.1835906896,-1.1302795841 H,0,8.7473133533,1.9694849402,-0.6115189047 O,0,7.3982548492,2.6578544339,0.6777110968 H,0,6.8976760046,3.1888713252,1.3181399793 O,0,5.1025958501,1.5284175381,2.316180921 H,0,4.3447800639,1.4660950597,1.6989018528 C,0,7.1416315946,-2.5930238744,0.2926381111 O,0,8.0347818946,-2.6866798785,-0.7017944552 O,0,6.3087585937,-3.4423808643,0.5112481997 H,0,8.5985320232,-1.8824306199,-0.6493663361 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 1 1 1 12 12 12 12 12 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 1 1 1 0 0 0 0 0 AtZEff= -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 1 1 1 16 16 16 1 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 NucSpn= 1 1 1 1 1 0 0 0 1 0 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -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 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 12 16 16 12 1 1 1 12 12 AtmWgt= 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 1 0 0 0 0 1 1 1 0 0 AtZEff= -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 12 12 12 1 1 1 1 1 16 16 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 NucSpn= 0 0 0 1 1 1 1 1 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -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= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 Atom 81 82 83 84 85 86 87 88 89 IAtWgt= 1 16 1 16 1 12 16 16 1 AtmWgt= 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 NucSpn= 1 0 1 0 1 0 0 0 1 AtZEff= -1.0000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 -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 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 1.0000000 Leave Link 101 at Sat Mar 29 19:58:47 2014, MaxMem= 1048576000 cpu: 1.5 (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) 1.3447 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3648 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5108 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5341 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0965 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4415 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.3958 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5335 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.092 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4237 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5061 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0999 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.4327 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0849 calculate D2E/DX2 analytically ! ! R15 R(11,27) 1.4335 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9733 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9702 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3451 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.2095 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4415 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.089 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0913 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0938 calculate D2E/DX2 analytically ! ! R24 R(23,27) 1.5303 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.1026 calculate D2E/DX2 analytically ! ! R26 R(23,33) 1.4277 calculate D2E/DX2 analytically ! ! R27 R(23,39) 1.5267 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.5394 calculate D2E/DX2 analytically ! ! R29 R(24,32) 1.0926 calculate D2E/DX2 analytically ! ! R30 R(24,33) 1.4046 calculate D2E/DX2 analytically ! ! R31 R(24,34) 1.4314 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5443 calculate D2E/DX2 analytically ! ! R33 R(25,29) 1.0942 calculate D2E/DX2 analytically ! ! R34 R(25,35) 1.4169 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.5454 calculate D2E/DX2 analytically ! ! R36 R(26,30) 1.0984 calculate D2E/DX2 analytically ! ! R37 R(26,37) 1.4056 calculate D2E/DX2 analytically ! ! R38 R(27,31) 1.0897 calculate D2E/DX2 analytically ! ! R39 R(34,50) 1.4378 calculate D2E/DX2 analytically ! ! R40 R(35,36) 0.972 calculate D2E/DX2 analytically ! ! R41 R(37,38) 0.9785 calculate D2E/DX2 analytically ! ! R42 R(39,40) 1.3355 calculate D2E/DX2 analytically ! ! R43 R(39,41) 1.2158 calculate D2E/DX2 analytically ! ! R44 R(40,42) 1.4407 calculate D2E/DX2 analytically ! ! R45 R(42,43) 1.0929 calculate D2E/DX2 analytically ! ! R46 R(42,44) 1.0927 calculate D2E/DX2 analytically ! ! R47 R(42,45) 1.0896 calculate D2E/DX2 analytically ! ! R48 R(46,50) 1.5396 calculate D2E/DX2 analytically ! ! R49 R(46,51) 1.0959 calculate D2E/DX2 analytically ! ! R50 R(46,56) 1.429 calculate D2E/DX2 analytically ! ! R51 R(46,62) 1.5214 calculate D2E/DX2 analytically ! ! R52 R(47,48) 1.5519 calculate D2E/DX2 analytically ! ! R53 R(47,55) 1.0926 calculate D2E/DX2 analytically ! ! R54 R(47,56) 1.4261 calculate D2E/DX2 analytically ! ! R55 R(47,57) 1.408 calculate D2E/DX2 analytically ! ! R56 R(48,49) 1.5323 calculate D2E/DX2 analytically ! ! R57 R(48,52) 1.0981 calculate D2E/DX2 analytically ! ! R58 R(48,58) 1.4145 calculate D2E/DX2 analytically ! ! R59 R(49,50) 1.565 calculate D2E/DX2 analytically ! ! R60 R(49,53) 1.0966 calculate D2E/DX2 analytically ! ! R61 R(49,60) 1.4223 calculate D2E/DX2 analytically ! ! R62 R(50,54) 1.0914 calculate D2E/DX2 analytically ! ! R63 R(57,73) 1.4288 calculate D2E/DX2 analytically ! ! R64 R(58,59) 0.9735 calculate D2E/DX2 analytically ! ! R65 R(60,61) 0.973 calculate D2E/DX2 analytically ! ! R66 R(62,63) 1.339 calculate D2E/DX2 analytically ! ! R67 R(62,64) 1.2125 calculate D2E/DX2 analytically ! ! R68 R(63,65) 1.4487 calculate D2E/DX2 analytically ! ! R69 R(65,66) 1.092 calculate D2E/DX2 analytically ! ! R70 R(65,67) 1.092 calculate D2E/DX2 analytically ! ! R71 R(65,68) 1.0897 calculate D2E/DX2 analytically ! ! R72 R(69,73) 1.5473 calculate D2E/DX2 analytically ! ! R73 R(69,74) 1.0962 calculate D2E/DX2 analytically ! ! R74 R(69,79) 1.4312 calculate D2E/DX2 analytically ! ! R75 R(69,86) 1.5461 calculate D2E/DX2 analytically ! ! R76 R(70,71) 1.5434 calculate D2E/DX2 analytically ! ! R77 R(70,78) 1.096 calculate D2E/DX2 analytically ! ! R78 R(70,79) 1.4582 calculate D2E/DX2 analytically ! ! R79 R(70,80) 1.3727 calculate D2E/DX2 analytically ! ! R80 R(71,72) 1.5388 calculate D2E/DX2 analytically ! ! R81 R(71,75) 1.0991 calculate D2E/DX2 analytically ! ! R82 R(71,82) 1.4231 calculate D2E/DX2 analytically ! ! R83 R(72,73) 1.5359 calculate D2E/DX2 analytically ! ! R84 R(72,76) 1.0962 calculate D2E/DX2 analytically ! ! R85 R(72,84) 1.4144 calculate D2E/DX2 analytically ! ! R86 R(73,77) 1.0962 calculate D2E/DX2 analytically ! ! R87 R(80,81) 0.9758 calculate D2E/DX2 analytically ! ! R88 R(82,83) 0.9709 calculate D2E/DX2 analytically ! ! R89 R(84,85) 0.9794 calculate D2E/DX2 analytically ! ! R90 R(86,87) 1.3399 calculate D2E/DX2 analytically ! ! R91 R(86,88) 1.2095 calculate D2E/DX2 analytically ! ! R92 R(87,89) 0.9836 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 124.5347 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 121.0472 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 114.3545 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 111.1829 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 109.474 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 107.3296 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 107.1057 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 111.282 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 110.4824 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.0516 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 108.8494 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 110.8788 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 109.7966 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 111.6044 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 106.601 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.1126 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 108.1039 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 106.2291 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 109.7621 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 113.1785 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 110.2747 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 121.6775 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 117.9094 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 120.3855 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 115.7803 calculate D2E/DX2 analytically ! ! A26 A(2,11,27) 122.2308 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 108.0151 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 108.0208 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 118.8668 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 120.713 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 120.4199 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 122.1421 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 111.5295 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 105.018 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 111.3364 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 110.3492 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 109.1936 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 109.3419 calculate D2E/DX2 analytically ! ! A39 A(27,23,28) 108.0756 calculate D2E/DX2 analytically ! ! A40 A(27,23,33) 111.9501 calculate D2E/DX2 analytically ! ! A41 A(27,23,39) 112.2589 calculate D2E/DX2 analytically ! ! A42 A(28,23,33) 109.6567 calculate D2E/DX2 analytically ! ! A43 A(28,23,39) 106.1522 calculate D2E/DX2 analytically ! ! A44 A(33,23,39) 108.5668 calculate D2E/DX2 analytically ! ! A45 A(25,24,32) 110.9328 calculate D2E/DX2 analytically ! ! A46 A(25,24,33) 113.4405 calculate D2E/DX2 analytically ! ! A47 A(25,24,34) 106.0764 calculate D2E/DX2 analytically ! ! A48 A(32,24,33) 105.4525 calculate D2E/DX2 analytically ! ! A49 A(32,24,34) 108.9899 calculate D2E/DX2 analytically ! ! A50 A(33,24,34) 111.96 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 111.6428 calculate D2E/DX2 analytically ! ! A52 A(24,25,29) 107.2325 calculate D2E/DX2 analytically ! ! A53 A(24,25,35) 110.4135 calculate D2E/DX2 analytically ! ! A54 A(26,25,29) 108.2069 calculate D2E/DX2 analytically ! ! A55 A(26,25,35) 112.8578 calculate D2E/DX2 analytically ! ! A56 A(29,25,35) 106.1521 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 110.2824 calculate D2E/DX2 analytically ! ! A58 A(25,26,30) 108.597 calculate D2E/DX2 analytically ! ! A59 A(25,26,37) 112.3874 calculate D2E/DX2 analytically ! ! A60 A(27,26,30) 108.2504 calculate D2E/DX2 analytically ! ! A61 A(27,26,37) 111.0105 calculate D2E/DX2 analytically ! ! A62 A(30,26,37) 106.1179 calculate D2E/DX2 analytically ! ! A63 A(11,27,23) 110.2849 calculate D2E/DX2 analytically ! ! A64 A(11,27,26) 105.7342 calculate D2E/DX2 analytically ! ! A65 A(11,27,31) 110.5738 calculate D2E/DX2 analytically ! ! A66 A(23,27,26) 110.7154 calculate D2E/DX2 analytically ! ! A67 A(23,27,31) 110.0843 calculate D2E/DX2 analytically ! ! A68 A(26,27,31) 109.3674 calculate D2E/DX2 analytically ! ! A69 A(23,33,24) 114.5879 calculate D2E/DX2 analytically ! ! A70 A(24,34,50) 116.4083 calculate D2E/DX2 analytically ! ! A71 A(25,35,36) 106.5647 calculate D2E/DX2 analytically ! ! A72 A(26,37,38) 107.3615 calculate D2E/DX2 analytically ! ! A73 A(23,39,40) 112.2798 calculate D2E/DX2 analytically ! ! A74 A(23,39,41) 123.3908 calculate D2E/DX2 analytically ! ! A75 A(40,39,41) 124.2448 calculate D2E/DX2 analytically ! ! A76 A(39,40,42) 115.6118 calculate D2E/DX2 analytically ! ! A77 A(40,42,43) 110.4087 calculate D2E/DX2 analytically ! ! A78 A(40,42,44) 110.3183 calculate D2E/DX2 analytically ! ! A79 A(40,42,45) 105.3194 calculate D2E/DX2 analytically ! ! A80 A(43,42,44) 109.2532 calculate D2E/DX2 analytically ! ! A81 A(43,42,45) 110.7834 calculate D2E/DX2 analytically ! ! A82 A(44,42,45) 110.7143 calculate D2E/DX2 analytically ! ! A83 A(50,46,51) 108.3526 calculate D2E/DX2 analytically ! ! A84 A(50,46,56) 108.8866 calculate D2E/DX2 analytically ! ! A85 A(50,46,62) 110.0818 calculate D2E/DX2 analytically ! ! A86 A(51,46,56) 110.067 calculate D2E/DX2 analytically ! ! A87 A(51,46,62) 107.2483 calculate D2E/DX2 analytically ! ! A88 A(56,46,62) 112.1303 calculate D2E/DX2 analytically ! ! A89 A(48,47,55) 110.626 calculate D2E/DX2 analytically ! ! A90 A(48,47,56) 113.1197 calculate D2E/DX2 analytically ! ! A91 A(48,47,57) 107.5296 calculate D2E/DX2 analytically ! ! A92 A(55,47,56) 104.7171 calculate D2E/DX2 analytically ! ! A93 A(55,47,57) 110.7771 calculate D2E/DX2 analytically ! ! A94 A(56,47,57) 110.105 calculate D2E/DX2 analytically ! ! A95 A(47,48,49) 110.1111 calculate D2E/DX2 analytically ! ! A96 A(47,48,52) 107.2462 calculate D2E/DX2 analytically ! ! A97 A(47,48,58) 112.5356 calculate D2E/DX2 analytically ! ! A98 A(49,48,52) 108.1898 calculate D2E/DX2 analytically ! ! A99 A(49,48,58) 107.8245 calculate D2E/DX2 analytically ! ! A100 A(52,48,58) 110.8629 calculate D2E/DX2 analytically ! ! A101 A(48,49,50) 111.2209 calculate D2E/DX2 analytically ! ! A102 A(48,49,53) 108.4605 calculate D2E/DX2 analytically ! ! A103 A(48,49,60) 107.3223 calculate D2E/DX2 analytically ! ! A104 A(50,49,53) 108.7714 calculate D2E/DX2 analytically ! ! A105 A(50,49,60) 111.5959 calculate D2E/DX2 analytically ! ! A106 A(53,49,60) 109.4062 calculate D2E/DX2 analytically ! ! A107 A(34,50,46) 108.7425 calculate D2E/DX2 analytically ! ! A108 A(34,50,49) 108.2363 calculate D2E/DX2 analytically ! ! A109 A(34,50,54) 109.6978 calculate D2E/DX2 analytically ! ! A110 A(46,50,49) 110.2957 calculate D2E/DX2 analytically ! ! A111 A(46,50,54) 109.563 calculate D2E/DX2 analytically ! ! A112 A(49,50,54) 110.2747 calculate D2E/DX2 analytically ! ! A113 A(46,56,47) 112.1551 calculate D2E/DX2 analytically ! ! A114 A(47,57,73) 117.2295 calculate D2E/DX2 analytically ! ! A115 A(48,58,59) 106.5332 calculate D2E/DX2 analytically ! ! A116 A(49,60,61) 105.9895 calculate D2E/DX2 analytically ! ! A117 A(46,62,63) 114.0145 calculate D2E/DX2 analytically ! ! A118 A(46,62,64) 121.0546 calculate D2E/DX2 analytically ! ! A119 A(63,62,64) 124.9294 calculate D2E/DX2 analytically ! ! A120 A(62,63,65) 114.9546 calculate D2E/DX2 analytically ! ! A121 A(63,65,66) 110.2654 calculate D2E/DX2 analytically ! ! A122 A(63,65,67) 109.3281 calculate D2E/DX2 analytically ! ! A123 A(63,65,68) 105.1208 calculate D2E/DX2 analytically ! ! A124 A(66,65,67) 110.0043 calculate D2E/DX2 analytically ! ! A125 A(66,65,68) 110.9723 calculate D2E/DX2 analytically ! ! A126 A(67,65,68) 111.0426 calculate D2E/DX2 analytically ! ! A127 A(73,69,74) 107.9004 calculate D2E/DX2 analytically ! ! A128 A(73,69,79) 113.3528 calculate D2E/DX2 analytically ! ! A129 A(73,69,86) 113.1718 calculate D2E/DX2 analytically ! ! A130 A(74,69,79) 104.94 calculate D2E/DX2 analytically ! ! A131 A(74,69,86) 106.7207 calculate D2E/DX2 analytically ! ! A132 A(79,69,86) 110.1712 calculate D2E/DX2 analytically ! ! A133 A(71,70,78) 110.1122 calculate D2E/DX2 analytically ! ! A134 A(71,70,79) 109.2065 calculate D2E/DX2 analytically ! ! A135 A(71,70,80) 113.1302 calculate D2E/DX2 analytically ! ! A136 A(78,70,79) 107.8835 calculate D2E/DX2 analytically ! ! A137 A(78,70,80) 108.1905 calculate D2E/DX2 analytically ! ! A138 A(79,70,80) 108.168 calculate D2E/DX2 analytically ! ! A139 A(70,71,72) 111.4702 calculate D2E/DX2 analytically ! ! A140 A(70,71,75) 108.3107 calculate D2E/DX2 analytically ! ! A141 A(70,71,82) 107.3613 calculate D2E/DX2 analytically ! ! A142 A(72,71,75) 109.1252 calculate D2E/DX2 analytically ! ! A143 A(72,71,82) 110.5039 calculate D2E/DX2 analytically ! ! A144 A(75,71,82) 110.0304 calculate D2E/DX2 analytically ! ! A145 A(71,72,73) 110.7152 calculate D2E/DX2 analytically ! ! A146 A(71,72,76) 106.8397 calculate D2E/DX2 analytically ! ! A147 A(71,72,84) 111.2684 calculate D2E/DX2 analytically ! ! A148 A(73,72,76) 107.0662 calculate D2E/DX2 analytically ! ! A149 A(73,72,84) 114.6815 calculate D2E/DX2 analytically ! ! A150 A(76,72,84) 105.7543 calculate D2E/DX2 analytically ! ! A151 A(57,73,69) 108.6396 calculate D2E/DX2 analytically ! ! A152 A(57,73,72) 111.8536 calculate D2E/DX2 analytically ! ! A153 A(57,73,77) 109.1147 calculate D2E/DX2 analytically ! ! A154 A(69,73,72) 108.0298 calculate D2E/DX2 analytically ! ! A155 A(69,73,77) 109.3364 calculate D2E/DX2 analytically ! ! A156 A(72,73,77) 109.8245 calculate D2E/DX2 analytically ! ! A157 A(69,79,70) 113.7247 calculate D2E/DX2 analytically ! ! A158 A(70,80,81) 106.5996 calculate D2E/DX2 analytically ! ! A159 A(71,82,83) 107.1819 calculate D2E/DX2 analytically ! ! A160 A(72,84,85) 108.1126 calculate D2E/DX2 analytically ! ! A161 A(69,86,87) 113.2942 calculate D2E/DX2 analytically ! ! A162 A(69,86,88) 123.7225 calculate D2E/DX2 analytically ! ! A163 A(87,86,88) 122.9608 calculate D2E/DX2 analytically ! ! A164 A(86,87,89) 106.5796 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) 0.6855 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) -177.4087 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) 177.6201 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) -0.4741 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) -15.4357 calculate D2E/DX2 analytically ! ! D6 D(16,1,10,2) 167.447 calculate D2E/DX2 analytically ! ! D7 D(5,1,16,17) 140.4854 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,18) -39.7367 calculate D2E/DX2 analytically ! ! D9 D(10,1,16,17) -42.2863 calculate D2E/DX2 analytically ! ! D10 D(10,1,16,18) 137.4916 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 55.0953 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) -64.6738 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,12) 178.3686 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) -63.0445 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,6) 177.1863 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,12) 60.2287 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) 177.0125 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) 57.2433 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,12) -59.7143 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,1) 46.1633 calculate D2E/DX2 analytically ! ! D21 D(9,2,10,1) -74.4895 calculate D2E/DX2 analytically ! ! D22 D(11,2,10,1) 164.1553 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,27) 142.3925 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,27) -95.7522 calculate D2E/DX2 analytically ! ! D25 D(10,2,11,27) 23.0943 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 47.4459 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 166.7712 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -74.8786 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,5) 166.6274 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,7) -74.0473 calculate D2E/DX2 analytically ! ! D31 D(6,3,4,14) 44.303 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -75.394 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) 43.9313 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,14) 162.2815 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) -71.1193 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 50.6711 calculate D2E/DX2 analytically ! ! D37 D(6,3,12,13) 170.5509 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) -18.1248 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) 159.9228 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) -136.4158 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,8) 41.6319 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,1) 99.9173 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,8) -82.035 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) 164.6453 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,15) 44.9371 calculate D2E/DX2 analytically ! ! D46 D(7,4,14,15) -78.448 calculate D2E/DX2 analytically ! ! D47 D(2,11,27,23) 115.8899 calculate D2E/DX2 analytically ! ! D48 D(2,11,27,26) -124.3792 calculate D2E/DX2 analytically ! ! D49 D(2,11,27,31) -6.101 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,19) -19.6783 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) 160.5432 calculate D2E/DX2 analytically ! ! D52 D(16,17,19,20) 87.2309 calculate D2E/DX2 analytically ! ! D53 D(16,17,19,21) -153.239 calculate D2E/DX2 analytically ! ! D54 D(16,17,19,22) -35.0132 calculate D2E/DX2 analytically ! ! D55 D(28,23,27,11) -177.4926 calculate D2E/DX2 analytically ! ! D56 D(28,23,27,26) 65.8364 calculate D2E/DX2 analytically ! ! D57 D(28,23,27,31) -55.213 calculate D2E/DX2 analytically ! ! D58 D(33,23,27,11) 61.641 calculate D2E/DX2 analytically ! ! D59 D(33,23,27,26) -55.03 calculate D2E/DX2 analytically ! ! D60 D(33,23,27,31) -176.0795 calculate D2E/DX2 analytically ! ! D61 D(39,23,27,11) -60.7631 calculate D2E/DX2 analytically ! ! D62 D(39,23,27,26) -177.434 calculate D2E/DX2 analytically ! ! D63 D(39,23,27,31) 61.5165 calculate D2E/DX2 analytically ! ! D64 D(27,23,33,24) 57.7484 calculate D2E/DX2 analytically ! ! D65 D(28,23,33,24) -62.1973 calculate D2E/DX2 analytically ! ! D66 D(39,23,33,24) -177.7667 calculate D2E/DX2 analytically ! ! D67 D(27,23,39,40) 158.2152 calculate D2E/DX2 analytically ! ! D68 D(27,23,39,41) -25.0059 calculate D2E/DX2 analytically ! ! D69 D(28,23,39,40) -83.9079 calculate D2E/DX2 analytically ! ! D70 D(28,23,39,41) 92.8709 calculate D2E/DX2 analytically ! ! D71 D(33,23,39,40) 33.9136 calculate D2E/DX2 analytically ! ! D72 D(33,23,39,41) -149.3076 calculate D2E/DX2 analytically ! ! D73 D(32,24,25,26) 168.5665 calculate D2E/DX2 analytically ! ! D74 D(32,24,25,29) 50.2058 calculate D2E/DX2 analytically ! ! D75 D(32,24,25,35) -65.0218 calculate D2E/DX2 analytically ! ! D76 D(33,24,25,26) 50.0914 calculate D2E/DX2 analytically ! ! D77 D(33,24,25,29) -68.2693 calculate D2E/DX2 analytically ! ! D78 D(33,24,25,35) 176.5031 calculate D2E/DX2 analytically ! ! D79 D(34,24,25,26) -73.2164 calculate D2E/DX2 analytically ! ! D80 D(34,24,25,29) 168.4229 calculate D2E/DX2 analytically ! ! D81 D(34,24,25,35) 53.1953 calculate D2E/DX2 analytically ! ! D82 D(25,24,33,23) -55.14 calculate D2E/DX2 analytically ! ! D83 D(32,24,33,23) -176.732 calculate D2E/DX2 analytically ! ! D84 D(34,24,33,23) 64.8776 calculate D2E/DX2 analytically ! ! D85 D(25,24,34,50) -166.7549 calculate D2E/DX2 analytically ! ! D86 D(32,24,34,50) -47.2572 calculate D2E/DX2 analytically ! ! D87 D(33,24,34,50) 69.0111 calculate D2E/DX2 analytically ! ! D88 D(24,25,26,27) -48.1037 calculate D2E/DX2 analytically ! ! D89 D(24,25,26,30) 70.3609 calculate D2E/DX2 analytically ! ! D90 D(24,25,26,37) -172.5493 calculate D2E/DX2 analytically ! ! D91 D(29,25,26,27) 69.6731 calculate D2E/DX2 analytically ! ! D92 D(29,25,26,30) -171.8624 calculate D2E/DX2 analytically ! ! D93 D(29,25,26,37) -54.7726 calculate D2E/DX2 analytically ! ! D94 D(35,25,26,27) -173.1679 calculate D2E/DX2 analytically ! ! D95 D(35,25,26,30) -54.7034 calculate D2E/DX2 analytically ! ! D96 D(35,25,26,37) 62.3864 calculate D2E/DX2 analytically ! ! D97 D(24,25,35,36) -56.1684 calculate D2E/DX2 analytically ! ! D98 D(26,25,35,36) 69.5609 calculate D2E/DX2 analytically ! ! D99 D(29,25,35,36) -172.0732 calculate D2E/DX2 analytically ! ! D100 D(25,26,27,11) -68.6403 calculate D2E/DX2 analytically ! ! D101 D(25,26,27,23) 50.8072 calculate D2E/DX2 analytically ! ! D102 D(25,26,27,31) 172.28 calculate D2E/DX2 analytically ! ! D103 D(30,26,27,11) 172.6832 calculate D2E/DX2 analytically ! ! D104 D(30,26,27,23) -67.8694 calculate D2E/DX2 analytically ! ! D105 D(30,26,27,31) 53.6035 calculate D2E/DX2 analytically ! ! D106 D(37,26,27,11) 56.5926 calculate D2E/DX2 analytically ! ! D107 D(37,26,27,23) 176.0401 calculate D2E/DX2 analytically ! ! D108 D(37,26,27,31) -62.487 calculate D2E/DX2 analytically ! ! D109 D(25,26,37,38) 69.1209 calculate D2E/DX2 analytically ! ! D110 D(27,26,37,38) -54.9218 calculate D2E/DX2 analytically ! ! D111 D(30,26,37,38) -172.321 calculate D2E/DX2 analytically ! ! D112 D(24,34,50,46) 118.1832 calculate D2E/DX2 analytically ! ! D113 D(24,34,50,49) -121.9849 calculate D2E/DX2 analytically ! ! D114 D(24,34,50,54) -1.6216 calculate D2E/DX2 analytically ! ! D115 D(23,39,40,42) 177.9509 calculate D2E/DX2 analytically ! ! D116 D(41,39,40,42) 1.2044 calculate D2E/DX2 analytically ! ! D117 D(39,40,42,43) -60.702 calculate D2E/DX2 analytically ! ! D118 D(39,40,42,44) 60.1578 calculate D2E/DX2 analytically ! ! D119 D(39,40,42,45) 179.6631 calculate D2E/DX2 analytically ! ! D120 D(51,46,50,34) -162.5613 calculate D2E/DX2 analytically ! ! D121 D(51,46,50,49) 78.8955 calculate D2E/DX2 analytically ! ! D122 D(51,46,50,54) -42.6728 calculate D2E/DX2 analytically ! ! D123 D(56,46,50,34) 77.7314 calculate D2E/DX2 analytically ! ! D124 D(56,46,50,49) -40.8118 calculate D2E/DX2 analytically ! ! D125 D(56,46,50,54) -162.3801 calculate D2E/DX2 analytically ! ! D126 D(62,46,50,34) -45.5668 calculate D2E/DX2 analytically ! ! D127 D(62,46,50,49) -164.11 calculate D2E/DX2 analytically ! ! D128 D(62,46,50,54) 74.3217 calculate D2E/DX2 analytically ! ! D129 D(50,46,56,47) 72.9272 calculate D2E/DX2 analytically ! ! D130 D(51,46,56,47) -45.7101 calculate D2E/DX2 analytically ! ! D131 D(62,46,56,47) -165.0072 calculate D2E/DX2 analytically ! ! D132 D(50,46,62,63) 119.0558 calculate D2E/DX2 analytically ! ! D133 D(50,46,62,64) -60.5203 calculate D2E/DX2 analytically ! ! D134 D(51,46,62,63) -123.2638 calculate D2E/DX2 analytically ! ! D135 D(51,46,62,64) 57.1601 calculate D2E/DX2 analytically ! ! D136 D(56,46,62,63) -2.3257 calculate D2E/DX2 analytically ! ! D137 D(56,46,62,64) 178.0981 calculate D2E/DX2 analytically ! ! D138 D(55,47,48,49) 88.0159 calculate D2E/DX2 analytically ! ! D139 D(55,47,48,52) -29.4845 calculate D2E/DX2 analytically ! ! D140 D(55,47,48,58) -151.6617 calculate D2E/DX2 analytically ! ! D141 D(56,47,48,49) -29.1036 calculate D2E/DX2 analytically ! ! D142 D(56,47,48,52) -146.6041 calculate D2E/DX2 analytically ! ! D143 D(56,47,48,58) 91.2187 calculate D2E/DX2 analytically ! ! D144 D(57,47,48,49) -150.8944 calculate D2E/DX2 analytically ! ! D145 D(57,47,48,52) 91.6051 calculate D2E/DX2 analytically ! ! D146 D(57,47,48,58) -30.572 calculate D2E/DX2 analytically ! ! D147 D(48,47,56,46) -34.7324 calculate D2E/DX2 analytically ! ! D148 D(55,47,56,46) -155.274 calculate D2E/DX2 analytically ! ! D149 D(57,47,56,46) 85.6012 calculate D2E/DX2 analytically ! ! D150 D(48,47,57,73) -141.5906 calculate D2E/DX2 analytically ! ! D151 D(55,47,57,73) -20.5958 calculate D2E/DX2 analytically ! ! D152 D(56,47,57,73) 94.7595 calculate D2E/DX2 analytically ! ! D153 D(47,48,49,50) 56.1734 calculate D2E/DX2 analytically ! ! D154 D(47,48,49,53) 175.7478 calculate D2E/DX2 analytically ! ! D155 D(47,48,49,60) -66.1499 calculate D2E/DX2 analytically ! ! D156 D(52,48,49,50) 173.0875 calculate D2E/DX2 analytically ! ! D157 D(52,48,49,53) -67.3382 calculate D2E/DX2 analytically ! ! D158 D(52,48,49,60) 50.7642 calculate D2E/DX2 analytically ! ! D159 D(58,48,49,50) -66.9509 calculate D2E/DX2 analytically ! ! D160 D(58,48,49,53) 52.6234 calculate D2E/DX2 analytically ! ! D161 D(58,48,49,60) 170.7258 calculate D2E/DX2 analytically ! ! D162 D(47,48,58,59) 61.8906 calculate D2E/DX2 analytically ! ! D163 D(49,48,58,59) -176.4778 calculate D2E/DX2 analytically ! ! D164 D(52,48,58,59) -58.2188 calculate D2E/DX2 analytically ! ! D165 D(48,49,50,34) -139.6728 calculate D2E/DX2 analytically ! ! D166 D(48,49,50,46) -20.8204 calculate D2E/DX2 analytically ! ! D167 D(48,49,50,54) 100.3246 calculate D2E/DX2 analytically ! ! D168 D(53,49,50,34) 100.9381 calculate D2E/DX2 analytically ! ! D169 D(53,49,50,46) -140.2095 calculate D2E/DX2 analytically ! ! D170 D(53,49,50,54) -19.0645 calculate D2E/DX2 analytically ! ! D171 D(60,49,50,34) -19.8563 calculate D2E/DX2 analytically ! ! D172 D(60,49,50,46) 98.996 calculate D2E/DX2 analytically ! ! D173 D(60,49,50,54) -139.8589 calculate D2E/DX2 analytically ! ! D174 D(48,49,60,61) 127.482 calculate D2E/DX2 analytically ! ! D175 D(50,49,60,61) 5.3922 calculate D2E/DX2 analytically ! ! D176 D(53,49,60,61) -115.031 calculate D2E/DX2 analytically ! ! D177 D(47,57,73,69) 157.6736 calculate D2E/DX2 analytically ! ! D178 D(47,57,73,72) -83.1687 calculate D2E/DX2 analytically ! ! D179 D(47,57,73,77) 38.5475 calculate D2E/DX2 analytically ! ! D180 D(46,62,63,65) -176.8049 calculate D2E/DX2 analytically ! ! D181 D(64,62,63,65) 2.7522 calculate D2E/DX2 analytically ! ! D182 D(62,63,65,66) -57.4708 calculate D2E/DX2 analytically ! ! D183 D(62,63,65,67) 63.5902 calculate D2E/DX2 analytically ! ! D184 D(62,63,65,68) -177.1395 calculate D2E/DX2 analytically ! ! D185 D(74,69,73,57) -148.2387 calculate D2E/DX2 analytically ! ! D186 D(74,69,73,72) 90.233 calculate D2E/DX2 analytically ! ! D187 D(74,69,73,77) -29.2518 calculate D2E/DX2 analytically ! ! D188 D(79,69,73,57) 96.0044 calculate D2E/DX2 analytically ! ! D189 D(79,69,73,72) -25.5238 calculate D2E/DX2 analytically ! ! D190 D(79,69,73,77) -145.0086 calculate D2E/DX2 analytically ! ! D191 D(86,69,73,57) -30.391 calculate D2E/DX2 analytically ! ! D192 D(86,69,73,72) -151.9193 calculate D2E/DX2 analytically ! ! D193 D(86,69,73,77) 88.5959 calculate D2E/DX2 analytically ! ! D194 D(73,69,79,70) -38.3206 calculate D2E/DX2 analytically ! ! D195 D(74,69,79,70) -155.8179 calculate D2E/DX2 analytically ! ! D196 D(86,69,79,70) 89.647 calculate D2E/DX2 analytically ! ! D197 D(73,69,86,87) 140.4222 calculate D2E/DX2 analytically ! ! D198 D(73,69,86,88) -41.2563 calculate D2E/DX2 analytically ! ! D199 D(74,69,86,87) -101.0441 calculate D2E/DX2 analytically ! ! D200 D(74,69,86,88) 77.2773 calculate D2E/DX2 analytically ! ! D201 D(79,69,86,87) 12.3551 calculate D2E/DX2 analytically ! ! D202 D(79,69,86,88) -169.3235 calculate D2E/DX2 analytically ! ! D203 D(78,70,71,72) 91.8591 calculate D2E/DX2 analytically ! ! D204 D(78,70,71,75) -28.2069 calculate D2E/DX2 analytically ! ! D205 D(78,70,71,82) -146.9882 calculate D2E/DX2 analytically ! ! D206 D(79,70,71,72) -26.4264 calculate D2E/DX2 analytically ! ! D207 D(79,70,71,75) -146.4924 calculate D2E/DX2 analytically ! ! D208 D(79,70,71,82) 94.7263 calculate D2E/DX2 analytically ! ! D209 D(80,70,71,72) -146.9472 calculate D2E/DX2 analytically ! ! D210 D(80,70,71,75) 92.9867 calculate D2E/DX2 analytically ! ! D211 D(80,70,71,82) -25.7946 calculate D2E/DX2 analytically ! ! D212 D(71,70,79,69) 66.9465 calculate D2E/DX2 analytically ! ! D213 D(78,70,79,69) -52.7246 calculate D2E/DX2 analytically ! ! D214 D(80,70,79,69) -169.5407 calculate D2E/DX2 analytically ! ! D215 D(71,70,80,81) 32.6469 calculate D2E/DX2 analytically ! ! D216 D(78,70,80,81) 154.9197 calculate D2E/DX2 analytically ! ! D217 D(79,70,80,81) -88.4628 calculate D2E/DX2 analytically ! ! D218 D(70,71,72,73) -34.8779 calculate D2E/DX2 analytically ! ! D219 D(70,71,72,76) 81.3716 calculate D2E/DX2 analytically ! ! D220 D(70,71,72,84) -163.6532 calculate D2E/DX2 analytically ! ! D221 D(75,71,72,73) 84.7067 calculate D2E/DX2 analytically ! ! D222 D(75,71,72,76) -159.0438 calculate D2E/DX2 analytically ! ! D223 D(75,71,72,84) -44.0686 calculate D2E/DX2 analytically ! ! D224 D(82,71,72,73) -154.1802 calculate D2E/DX2 analytically ! ! D225 D(82,71,72,76) -37.9306 calculate D2E/DX2 analytically ! ! D226 D(82,71,72,84) 77.0445 calculate D2E/DX2 analytically ! ! D227 D(70,71,82,83) -170.5923 calculate D2E/DX2 analytically ! ! D228 D(72,71,82,83) -48.8337 calculate D2E/DX2 analytically ! ! D229 D(75,71,82,83) 71.7403 calculate D2E/DX2 analytically ! ! D230 D(71,72,73,57) -57.3834 calculate D2E/DX2 analytically ! ! D231 D(71,72,73,69) 62.1338 calculate D2E/DX2 analytically ! ! D232 D(71,72,73,77) -178.6904 calculate D2E/DX2 analytically ! ! D233 D(76,72,73,57) -173.4925 calculate D2E/DX2 analytically ! ! D234 D(76,72,73,69) -53.9753 calculate D2E/DX2 analytically ! ! D235 D(76,72,73,77) 65.2005 calculate D2E/DX2 analytically ! ! D236 D(84,72,73,57) 69.5289 calculate D2E/DX2 analytically ! ! D237 D(84,72,73,69) -170.9539 calculate D2E/DX2 analytically ! ! D238 D(84,72,73,77) -51.7781 calculate D2E/DX2 analytically ! ! D239 D(71,72,84,85) 62.9629 calculate D2E/DX2 analytically ! ! D240 D(73,72,84,85) -63.6654 calculate D2E/DX2 analytically ! ! D241 D(76,72,84,85) 178.6091 calculate D2E/DX2 analytically ! ! D242 D(69,86,87,89) -0.6588 calculate D2E/DX2 analytically ! ! D243 D(88,86,87,89) -178.9948 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 Sat Mar 29 19:58:47 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 -7.212533 0.002457 0.966906 2 6 0 -5.559348 0.286686 -0.717766 3 6 0 -6.317146 1.553752 -1.134708 4 6 0 -7.824256 1.274816 -1.085016 5 6 0 -8.157736 0.597707 0.218305 6 1 0 -6.023944 1.821538 -2.151902 7 1 0 -8.352334 2.237485 -1.149761 8 1 0 -9.174674 0.605458 0.596288 9 1 0 -5.852000 -0.571111 -1.334841 10 8 0 -5.886475 -0.041668 0.647237 11 8 0 -4.195824 0.558072 -0.841505 12 8 0 -5.960147 2.654509 -0.305366 13 1 0 -6.345580 2.504985 0.575715 14 8 0 -8.120190 0.468116 -2.231502 15 1 0 -8.997652 0.074593 -2.103195 16 6 0 -7.553867 -0.626198 2.297608 17 8 0 -6.969850 -1.789961 2.634859 18 8 0 -8.335458 -0.092419 3.050615 19 6 0 -6.373979 -2.661660 1.653571 20 1 0 -5.336072 -2.394833 1.459712 21 1 0 -6.434047 -3.660508 2.089005 22 1 0 -6.931970 -2.642340 0.712948 23 6 0 -2.268059 -0.907238 -0.608342 24 6 0 -0.775835 0.842690 -1.233859 25 6 0 -1.608362 1.913390 -0.505699 26 6 0 -2.471911 1.297500 0.616691 27 6 0 -3.228875 0.057046 0.090709 28 1 0 -1.571074 -1.304133 0.148234 29 1 0 -2.278348 2.361666 -1.245581 30 1 0 -1.809583 0.976211 1.431945 31 1 0 -3.722926 -0.444408 0.922535 32 1 0 -0.328690 1.248429 -2.144482 33 8 0 -1.531870 -0.265582 -1.649866 34 8 0 0.268227 0.469115 -0.328795 35 8 0 -0.772491 2.960663 -0.045180 36 1 0 -0.093796 2.547654 0.514738 37 8 0 -3.360975 2.228901 1.180303 38 1 0 -4.036544 2.434564 0.502945 39 6 0 -2.989555 -2.116944 -1.197223 40 8 0 -2.287245 -2.700339 -2.171950 41 8 0 -4.052717 -2.531495 -0.777711 42 6 0 -2.881981 -3.879265 -2.748158 43 1 0 -3.012252 -4.651754 -1.986084 44 1 0 -3.853345 -3.638486 -3.186868 45 1 0 -2.182950 -4.208152 -3.516512 46 6 0 2.654803 0.503080 -0.733182 47 6 0 3.642248 -0.889825 0.909295 48 6 0 2.907754 -2.035381 0.163239 49 6 0 1.447654 -1.646892 -0.091734 50 6 0 1.349659 -0.299914 -0.882380 51 1 0 3.401001 0.078381 -1.414201 52 1 0 2.918734 -2.913167 0.823012 53 1 0 0.975999 -2.439393 -0.684974 54 1 0 1.159232 -0.494715 -1.939190 55 1 0 3.528295 -0.999423 1.990348 56 8 0 3.109210 0.400408 0.617757 57 8 0 5.000269 -0.946759 0.541895 58 8 0 3.500125 -2.336349 -1.085505 59 1 0 4.407466 -2.634502 -0.897030 60 8 0 0.805610 -1.558641 1.174380 61 1 0 0.380128 -0.683952 1.198745 62 6 0 2.430332 1.947748 -1.154137 63 8 0 2.649081 2.839557 -0.179625 64 8 0 2.076626 2.223225 -2.280739 65 6 0 2.371494 4.215806 -0.536961 66 1 0 2.965795 4.508427 -1.405107 67 1 0 1.307799 4.324122 -0.758743 68 1 0 2.649582 4.798974 0.340578 69 6 0 7.311758 -1.317133 1.149087 70 6 0 7.531132 0.527801 -0.400790 71 6 0 6.639935 1.480790 0.423638 72 6 0 6.193125 0.831701 1.745369 73 6 0 5.964980 -0.675867 1.560409 74 1 0 7.834632 -1.618872 2.064064 75 1 0 5.751606 1.727142 -0.174939 76 1 0 7.022947 0.947152 2.452313 77 1 0 5.625103 -1.118923 2.503729 78 1 0 6.916341 -0.058404 -1.093262 79 8 0 8.201061 -0.402327 0.500516 80 8 0 8.491425 1.183591 -1.130280 81 1 0 8.747313 1.969485 -0.611519 82 8 0 7.398255 2.657854 0.677711 83 1 0 6.897676 3.188871 1.318140 84 8 0 5.102596 1.528418 2.316181 85 1 0 4.344780 1.466095 1.698902 86 6 0 7.141632 -2.593024 0.292638 87 8 0 8.034782 -2.686680 -0.701794 88 8 0 6.308759 -3.442381 0.511248 89 1 0 8.598532 -1.882431 -0.649366 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1288374 0.0230167 0.0216815 Leave Link 202 at Sat Mar 29 19:58:47 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 7775.5609694966 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 Sat Mar 29 19:58:47 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= 1.02D-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= 698 699 699 699 699 MxSgAt= 89 MxSgA2= 89. Leave Link 302 at Sat Mar 29 19:58:50 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 Sat Mar 29 19:58:50 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/GalacEster4d_B3LYP_631g2_Opt_S0_NoSymm_Geom9b-213028/Gau-36770.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 Sat Mar 29 19:58:52 2014, MaxMem= 1048576000 cpu: 18.6 (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. 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= -2856.97336564297 DIIS: error= 2.99D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2856.97336564297 IErMin= 1 ErrMin= 2.99D-08 ErrMax= 2.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 1.14D-12 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=3.16D-09 MaxDP=3.34D-07 OVMax= 4.01D-07 SCF Done: E(RB3LYP) = -2856.97336564 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0086 KE= 2.832499315399D+03 PE=-2.224312985034D+04 EE= 8.778096199800D+03 Leave Link 502 at Sat Mar 29 19:59:19 2014, MaxMem= 1048576000 cpu: 211.8 (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 Sat Mar 29 19:59:19 2014, MaxMem= 1048576000 cpu: 0.2 (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 Sat Mar 29 19:59:22 2014, MaxMem= 1048576000 cpu: 24.2 (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 Sat Mar 29 19:59:22 2014, MaxMem= 1048576000 cpu: 1.0 (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 Sat Mar 29 20:14:18 2014, MaxMem= 1048576000 cpu: 7147.6 (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= 2.41D+02 4.04D+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= 6.29D+01 1.56D+00. 267 vectors produced by pass 2 Test12= 1.26D-13 1.00D-09 XBig12= 5.14D-01 6.00D-02. 267 vectors produced by pass 3 Test12= 1.26D-13 1.00D-09 XBig12= 2.33D-03 3.57D-03. 267 vectors produced by pass 4 Test12= 1.26D-13 1.00D-09 XBig12= 4.48D-06 1.33D-04. 234 vectors produced by pass 5 Test12= 1.26D-13 1.00D-09 XBig12= 5.00D-09 3.32D-06. 14 vectors produced by pass 6 Test12= 1.26D-13 1.00D-09 XBig12= 4.40D-12 8.32D-08. 3 vectors produced by pass 7 Test12= 1.26D-13 1.00D-09 XBig12= 3.99D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1589 with 270 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 349.08 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 Sat Mar 29 21:42:29 2014, MaxMem= 1048576000 cpu: 42222.2 (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 -- -19.21658 -19.21462 -19.21206 -19.20328 -19.19713 Alpha occ. eigenvalues -- -19.19565 -19.19248 -19.18965 -19.18822 -19.18283 Alpha occ. eigenvalues -- -19.18040 -19.17771 -19.17724 -19.17126 -19.16845 Alpha occ. eigenvalues -- -19.16065 -19.16041 -19.15932 -19.15890 -19.15575 Alpha occ. eigenvalues -- -19.15487 -19.14786 -19.14267 -19.13698 -10.33882 Alpha occ. eigenvalues -- -10.33640 -10.33314 -10.33033 -10.31234 -10.30972 Alpha occ. eigenvalues -- -10.30804 -10.30396 -10.28316 -10.28081 -10.27556 Alpha occ. eigenvalues -- -10.27229 -10.27159 -10.27133 -10.26520 -10.26042 Alpha occ. eigenvalues -- -10.25986 -10.25925 -10.25849 -10.25722 -10.25634 Alpha occ. eigenvalues -- -10.25411 -10.25003 -10.24623 -10.24565 -10.24560 Alpha occ. eigenvalues -- -10.21179 -1.12843 -1.12630 -1.12076 -1.11933 Alpha occ. eigenvalues -- -1.10702 -1.10248 -1.10026 -1.09171 -1.05964 Alpha occ. eigenvalues -- -1.05306 -1.05214 -1.04965 -1.04459 -1.03841 Alpha occ. eigenvalues -- -1.03730 -1.03591 -1.03544 -1.03478 -1.03134 Alpha occ. eigenvalues -- -1.02740 -1.02460 -1.02437 -1.02258 -1.00993 Alpha occ. eigenvalues -- -0.82370 -0.81984 -0.81593 -0.80932 -0.78579 Alpha occ. eigenvalues -- -0.78191 -0.77897 -0.77275 -0.74590 -0.73662 Alpha occ. eigenvalues -- -0.73244 -0.69529 -0.69421 -0.68973 -0.68526 Alpha occ. eigenvalues -- -0.68046 -0.66296 -0.65665 -0.64714 -0.62450 Alpha occ. eigenvalues -- -0.61294 -0.61083 -0.60402 -0.59801 -0.58969 Alpha occ. eigenvalues -- -0.58054 -0.57709 -0.57319 -0.56608 -0.56340 Alpha occ. eigenvalues -- -0.55491 -0.55430 -0.55308 -0.54793 -0.53927 Alpha occ. eigenvalues -- -0.53708 -0.53380 -0.52981 -0.52768 -0.52254 Alpha occ. eigenvalues -- -0.52029 -0.51684 -0.51038 -0.50578 -0.50369 Alpha occ. eigenvalues -- -0.49784 -0.49487 -0.49303 -0.48929 -0.48724 Alpha occ. eigenvalues -- -0.48540 -0.48409 -0.47882 -0.47783 -0.47571 Alpha occ. eigenvalues -- -0.47091 -0.46327 -0.45901 -0.45874 -0.45619 Alpha occ. eigenvalues -- -0.45293 -0.45134 -0.44951 -0.44257 -0.43817 Alpha occ. eigenvalues -- -0.43445 -0.43328 -0.42783 -0.42512 -0.42466 Alpha occ. eigenvalues -- -0.42125 -0.41930 -0.41478 -0.41245 -0.40361 Alpha occ. eigenvalues -- -0.40240 -0.39839 -0.39426 -0.39189 -0.38979 Alpha occ. eigenvalues -- -0.38806 -0.38529 -0.38039 -0.37738 -0.37703 Alpha occ. eigenvalues -- -0.37406 -0.37076 -0.36717 -0.35933 -0.35717 Alpha occ. eigenvalues -- -0.35692 -0.35384 -0.34739 -0.34287 -0.34217 Alpha occ. eigenvalues -- -0.33917 -0.33766 -0.33299 -0.33003 -0.32368 Alpha occ. eigenvalues -- -0.32266 -0.32254 -0.31685 -0.31618 -0.31554 Alpha occ. eigenvalues -- -0.30587 -0.30311 -0.30202 -0.30008 -0.29857 Alpha occ. eigenvalues -- -0.29561 -0.29410 -0.29030 -0.28492 -0.27814 Alpha occ. eigenvalues -- -0.27631 -0.27333 -0.26840 -0.26673 -0.25666 Alpha occ. eigenvalues -- -0.25405 Alpha virt. eigenvalues -- -0.04994 -0.01505 -0.01008 -0.00810 0.03329 Alpha virt. eigenvalues -- 0.03994 0.04741 0.05256 0.06232 0.06809 Alpha virt. eigenvalues -- 0.06832 0.07250 0.07530 0.08106 0.09012 Alpha virt. eigenvalues -- 0.09199 0.09477 0.09775 0.10004 0.10411 Alpha virt. eigenvalues -- 0.10684 0.11097 0.11253 0.11542 0.11691 Alpha virt. eigenvalues -- 0.11826 0.12225 0.12560 0.12795 0.13094 Alpha virt. eigenvalues -- 0.13144 0.13414 0.13733 0.14022 0.14250 Alpha virt. eigenvalues -- 0.14412 0.14502 0.14621 0.14823 0.14906 Alpha virt. eigenvalues -- 0.15032 0.15324 0.15489 0.15734 0.15945 Alpha virt. eigenvalues -- 0.16757 0.16927 0.17334 0.17499 0.17651 Alpha virt. eigenvalues -- 0.18033 0.18316 0.18493 0.18883 0.19027 Alpha virt. eigenvalues -- 0.19444 0.19566 0.19930 0.20344 0.20671 Alpha virt. eigenvalues -- 0.21021 0.21385 0.21720 0.22440 0.22651 Alpha virt. eigenvalues -- 0.23056 0.23200 0.23689 0.23863 0.24242 Alpha virt. eigenvalues -- 0.24748 0.25024 0.25636 0.25949 0.26525 Alpha virt. eigenvalues -- 0.27251 0.27359 0.28707 0.28956 0.29513 Alpha virt. eigenvalues -- 0.29887 0.30482 0.31333 0.31733 0.32055 Alpha virt. eigenvalues -- 0.32494 0.33470 0.33848 0.34203 0.35200 Alpha virt. eigenvalues -- 0.35501 0.36332 0.39250 0.39461 0.39878 Alpha virt. eigenvalues -- 0.40704 0.41271 0.47956 0.48073 0.48701 Alpha virt. eigenvalues -- 0.48856 0.49344 0.49773 0.50013 0.50178 Alpha virt. eigenvalues -- 0.50592 0.50899 0.51242 0.52288 0.52379 Alpha virt. eigenvalues -- 0.52946 0.53450 0.53636 0.53989 0.54217 Alpha virt. eigenvalues -- 0.54635 0.55347 0.55585 0.55878 0.56043 Alpha virt. eigenvalues -- 0.56286 0.56579 0.56800 0.56857 0.57063 Alpha virt. eigenvalues -- 0.57458 0.58192 0.58664 0.58715 0.59021 Alpha virt. eigenvalues -- 0.59073 0.59514 0.59793 0.60077 0.60606 Alpha virt. eigenvalues -- 0.60902 0.60947 0.61552 0.61993 0.62314 Alpha virt. eigenvalues -- 0.62436 0.62857 0.63524 0.63817 0.64597 Alpha virt. eigenvalues -- 0.64932 0.65583 0.66300 0.66430 0.66564 Alpha virt. eigenvalues -- 0.67303 0.67821 0.67991 0.68279 0.68823 Alpha virt. eigenvalues -- 0.69184 0.69575 0.70434 0.70765 0.71209 Alpha virt. eigenvalues -- 0.71464 0.71897 0.72048 0.73454 0.73742 Alpha virt. eigenvalues -- 0.74110 0.74575 0.74776 0.75348 0.75538 Alpha virt. eigenvalues -- 0.76116 0.77023 0.77510 0.77781 0.78146 Alpha virt. eigenvalues -- 0.78430 0.78649 0.78908 0.79201 0.80010 Alpha virt. eigenvalues -- 0.80187 0.80750 0.81039 0.81452 0.81811 Alpha virt. eigenvalues -- 0.82476 0.82765 0.83121 0.83299 0.83776 Alpha virt. eigenvalues -- 0.83858 0.84147 0.84580 0.84754 0.85049 Alpha virt. eigenvalues -- 0.85203 0.85466 0.85578 0.86220 0.86442 Alpha virt. eigenvalues -- 0.86630 0.87432 0.87676 0.87788 0.88041 Alpha virt. eigenvalues -- 0.88723 0.88903 0.89185 0.89888 0.90237 Alpha virt. eigenvalues -- 0.90256 0.90492 0.90952 0.91111 0.91554 Alpha virt. eigenvalues -- 0.91827 0.92668 0.92922 0.93061 0.93447 Alpha virt. eigenvalues -- 0.93617 0.93670 0.94441 0.95135 0.95434 Alpha virt. eigenvalues -- 0.95604 0.96283 0.96868 0.97583 0.98094 Alpha virt. eigenvalues -- 0.98579 0.98953 0.99155 1.00034 1.00500 Alpha virt. eigenvalues -- 1.00956 1.00998 1.01453 1.02199 1.02692 Alpha virt. eigenvalues -- 1.02898 1.03294 1.04139 1.04852 1.04982 Alpha virt. eigenvalues -- 1.05260 1.05836 1.05952 1.06999 1.07500 Alpha virt. eigenvalues -- 1.07795 1.08238 1.08648 1.08786 1.09417 Alpha virt. eigenvalues -- 1.09656 1.10386 1.10510 1.10648 1.11168 Alpha virt. eigenvalues -- 1.11712 1.12492 1.13161 1.13396 1.13808 Alpha virt. eigenvalues -- 1.14330 1.14485 1.14966 1.16130 1.16667 Alpha virt. eigenvalues -- 1.17568 1.18067 1.18483 1.18917 1.19759 Alpha virt. eigenvalues -- 1.20007 1.20497 1.21106 1.21695 1.22956 Alpha virt. eigenvalues -- 1.23393 1.23774 1.24168 1.25399 1.26191 Alpha virt. eigenvalues -- 1.26603 1.26908 1.27659 1.28208 1.29328 Alpha virt. eigenvalues -- 1.29796 1.30536 1.31452 1.32182 1.32328 Alpha virt. eigenvalues -- 1.32693 1.33335 1.33605 1.34764 1.35189 Alpha virt. eigenvalues -- 1.35718 1.36134 1.37041 1.37530 1.37972 Alpha virt. eigenvalues -- 1.38264 1.38788 1.39035 1.40669 1.41270 Alpha virt. eigenvalues -- 1.41361 1.41781 1.42723 1.43463 1.43685 Alpha virt. eigenvalues -- 1.44199 1.45824 1.46547 1.47483 1.47862 Alpha virt. eigenvalues -- 1.48073 1.48603 1.49114 1.49951 1.50327 Alpha virt. eigenvalues -- 1.50713 1.51918 1.52475 1.52708 1.53653 Alpha virt. eigenvalues -- 1.53926 1.54449 1.54939 1.55771 1.57097 Alpha virt. eigenvalues -- 1.57359 1.57806 1.58581 1.58901 1.59384 Alpha virt. eigenvalues -- 1.59503 1.60154 1.61120 1.61484 1.61922 Alpha virt. eigenvalues -- 1.62655 1.63398 1.63749 1.64462 1.65090 Alpha virt. eigenvalues -- 1.65491 1.65773 1.66618 1.67323 1.67716 Alpha virt. eigenvalues -- 1.68121 1.68684 1.69168 1.69507 1.70700 Alpha virt. eigenvalues -- 1.70919 1.71144 1.71425 1.71961 1.72095 Alpha virt. eigenvalues -- 1.72405 1.73045 1.73626 1.74008 1.74609 Alpha virt. eigenvalues -- 1.75062 1.75370 1.75649 1.76522 1.76800 Alpha virt. eigenvalues -- 1.77010 1.77448 1.77861 1.78132 1.78519 Alpha virt. eigenvalues -- 1.78642 1.79429 1.79742 1.80179 1.81189 Alpha virt. eigenvalues -- 1.81406 1.81766 1.82227 1.82517 1.82718 Alpha virt. eigenvalues -- 1.82897 1.83317 1.83771 1.84115 1.84826 Alpha virt. eigenvalues -- 1.85063 1.85658 1.85941 1.86493 1.87149 Alpha virt. eigenvalues -- 1.87416 1.88012 1.88320 1.88684 1.89207 Alpha virt. eigenvalues -- 1.89556 1.90036 1.90551 1.90980 1.91726 Alpha virt. eigenvalues -- 1.92148 1.92833 1.93428 1.93615 1.94275 Alpha virt. eigenvalues -- 1.94758 1.95301 1.95817 1.95959 1.96742 Alpha virt. eigenvalues -- 1.97533 1.97960 1.98269 1.98873 1.98978 Alpha virt. eigenvalues -- 1.99161 1.99486 1.99980 2.00386 2.00828 Alpha virt. eigenvalues -- 2.01511 2.01801 2.02265 2.02962 2.03586 Alpha virt. eigenvalues -- 2.03920 2.04572 2.04999 2.05367 2.06564 Alpha virt. eigenvalues -- 2.06872 2.07268 2.07788 2.07971 2.08909 Alpha virt. eigenvalues -- 2.09709 2.10234 2.10574 2.11127 2.11593 Alpha virt. eigenvalues -- 2.11754 2.11880 2.12494 2.12612 2.12845 Alpha virt. eigenvalues -- 2.13490 2.14223 2.14751 2.15052 2.15307 Alpha virt. eigenvalues -- 2.16037 2.16433 2.17424 2.18344 2.18752 Alpha virt. eigenvalues -- 2.19070 2.19922 2.20808 2.21035 2.22143 Alpha virt. eigenvalues -- 2.22341 2.23069 2.24324 2.24868 2.25320 Alpha virt. eigenvalues -- 2.25788 2.26204 2.26816 2.27688 2.28100 Alpha virt. eigenvalues -- 2.28648 2.28872 2.29523 2.29728 2.30581 Alpha virt. eigenvalues -- 2.31162 2.32616 2.32802 2.33594 2.34383 Alpha virt. eigenvalues -- 2.35038 2.35709 2.36222 2.37044 2.37958 Alpha virt. eigenvalues -- 2.38419 2.39081 2.40156 2.40758 2.41627 Alpha virt. eigenvalues -- 2.42022 2.42631 2.43687 2.44818 2.44973 Alpha virt. eigenvalues -- 2.45385 2.46458 2.47292 2.47715 2.47861 Alpha virt. eigenvalues -- 2.48399 2.49045 2.49774 2.49979 2.51081 Alpha virt. eigenvalues -- 2.51455 2.51915 2.52760 2.53908 2.54148 Alpha virt. eigenvalues -- 2.54914 2.55007 2.55636 2.56691 2.57592 Alpha virt. eigenvalues -- 2.58179 2.58649 2.58966 2.59730 2.60549 Alpha virt. eigenvalues -- 2.60850 2.62092 2.62784 2.63579 2.64299 Alpha virt. eigenvalues -- 2.64906 2.65802 2.66958 2.67731 2.68024 Alpha virt. eigenvalues -- 2.68449 2.69576 2.70045 2.71238 2.71549 Alpha virt. eigenvalues -- 2.71902 2.72792 2.75095 2.75888 2.76440 Alpha virt. eigenvalues -- 2.76719 2.78099 2.78408 2.79601 2.80296 Alpha virt. eigenvalues -- 2.80755 2.81397 2.81913 2.82954 2.85370 Alpha virt. eigenvalues -- 2.86260 2.86583 2.87458 2.88678 2.88988 Alpha virt. eigenvalues -- 2.89234 2.90229 2.91990 2.92680 2.93086 Alpha virt. eigenvalues -- 2.94629 2.95108 2.96712 2.97402 2.97558 Alpha virt. eigenvalues -- 2.98492 2.98650 2.99033 2.99776 2.99954 Alpha virt. eigenvalues -- 3.01895 3.03981 3.05244 3.06018 3.06975 Alpha virt. eigenvalues -- 3.08646 3.09584 3.11601 3.11966 3.12876 Alpha virt. eigenvalues -- 3.16246 3.18867 3.19881 3.24771 3.73675 Alpha virt. eigenvalues -- 3.74755 3.79589 3.82393 3.83983 3.89299 Alpha virt. eigenvalues -- 3.90581 3.93790 3.95257 3.97330 3.98696 Alpha virt. eigenvalues -- 4.00815 4.01226 4.02977 4.04688 4.09251 Alpha virt. eigenvalues -- 4.11013 4.13591 4.17410 4.19020 4.22998 Alpha virt. eigenvalues -- 4.23974 4.24279 4.25246 4.26301 4.30126 Alpha virt. eigenvalues -- 4.31788 4.32635 4.34687 4.35336 4.36261 Alpha virt. eigenvalues -- 4.36697 4.38975 4.39654 4.40849 4.45370 Alpha virt. eigenvalues -- 4.48164 4.48643 4.52306 4.53415 4.58041 Alpha virt. eigenvalues -- 4.60224 4.63095 4.67430 4.69114 4.70316 Alpha virt. eigenvalues -- 4.72082 4.74191 4.76074 4.77725 4.90849 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.298063 2 C 0.398641 3 C 0.060693 4 C 0.090640 5 C -0.251362 6 H 0.180779 7 H 0.151569 8 H 0.173448 9 H 0.165633 10 O -0.534926 11 O -0.540421 12 O -0.625023 13 H 0.414780 14 O -0.624163 15 H 0.397069 16 C 0.559081 17 O -0.433915 18 O -0.434683 19 C -0.231926 20 H 0.197467 21 H 0.174000 22 H 0.159529 23 C 0.025946 24 C 0.315710 25 C 0.088263 26 C 0.112351 27 C 0.077343 28 H 0.174583 29 H 0.166774 30 H 0.126938 31 H 0.189296 32 H 0.182337 33 O -0.484851 34 O -0.568719 35 O -0.623432 36 H 0.401914 37 O -0.649486 38 H 0.419546 39 C 0.636506 40 O -0.430963 41 O -0.495017 42 C -0.223865 43 H 0.174743 44 H 0.176166 45 H 0.177842 46 C 0.029588 47 C 0.352346 48 C 0.056526 49 C 0.128222 50 C 0.107203 51 H 0.201384 52 H 0.160516 53 H 0.157357 54 H 0.187308 55 H 0.162678 56 O -0.527381 57 O -0.516100 58 O -0.644555 59 H 0.429161 60 O -0.658432 61 H 0.423747 62 C 0.628898 63 O -0.452300 64 O -0.485078 65 C -0.244675 66 H 0.177661 67 H 0.205383 68 H 0.171152 69 C -0.008489 70 C 0.321493 71 C 0.108676 72 C 0.102050 73 C 0.079176 74 H 0.196011 75 H 0.139086 76 H 0.158420 77 H 0.162595 78 H 0.152893 79 O -0.533529 80 O -0.611242 81 H 0.430209 82 O -0.663362 83 H 0.417301 84 O -0.662918 85 H 0.433059 86 C 0.614739 87 O -0.571476 88 O -0.473448 89 H 0.443250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.298063 2 C 0.564274 3 C 0.241472 4 C 0.242209 5 C -0.077914 10 O -0.534926 11 O -0.540421 12 O -0.210243 14 O -0.227094 16 C 0.559081 17 O -0.433915 18 O -0.434683 19 C 0.299069 23 C 0.200529 24 C 0.498047 25 C 0.255037 26 C 0.239289 27 C 0.266639 33 O -0.484851 34 O -0.568719 35 O -0.221518 37 O -0.229939 39 C 0.636506 40 O -0.430963 41 O -0.495017 42 C 0.304885 46 C 0.230971 47 C 0.515024 48 C 0.217042 49 C 0.285579 50 C 0.294511 56 O -0.527381 57 O -0.516100 58 O -0.215394 60 O -0.234685 62 C 0.628898 63 O -0.452300 64 O -0.485078 65 C 0.309521 69 C 0.187522 70 C 0.474386 71 C 0.247762 72 C 0.260471 73 C 0.241771 79 O -0.533529 80 O -0.181033 82 O -0.246061 84 O -0.229859 86 C 0.614739 87 O -0.128226 88 O -0.473448 APT charges: 1 1 C 0.458979 2 C 0.927557 3 C 0.320185 4 C 0.513217 5 C -0.284618 6 H 0.009695 7 H -0.082214 8 H 0.049612 9 H -0.048093 10 O -0.855149 11 O -0.891498 12 O -0.599727 13 H 0.264725 14 O -0.599762 15 H 0.256889 16 C 1.216796 17 O -0.818862 18 O -0.744971 19 C 0.467843 20 H 0.014983 21 H -0.016428 22 H -0.013411 23 C 0.344266 24 C 0.974583 25 C 0.374975 26 C 0.446901 27 C 0.441941 28 H -0.007553 29 H -0.015861 30 H -0.053940 31 H 0.009968 32 H -0.032228 33 O -0.797516 34 O -0.950717 35 O -0.636066 36 H 0.276817 37 O -0.684392 38 H 0.363808 39 C 1.133425 40 O -0.854480 41 O -0.751400 42 C 0.491039 43 H -0.018995 44 H -0.018108 45 H 0.001770 46 C 0.318615 47 C 0.934640 48 C 0.393311 49 C 0.397629 50 C 0.460272 51 H 0.008421 52 H -0.054223 53 H -0.059929 54 H -0.008121 55 H -0.040679 56 O -0.842770 57 O -0.904578 58 O -0.614949 59 H 0.316834 60 O -0.642905 61 H 0.317869 62 C 1.016020 63 O -0.795100 64 O -0.682747 65 C 0.457315 66 H -0.013553 67 H 0.032110 68 H 0.001523 69 C 0.311381 70 C 0.886221 71 C 0.365363 72 C 0.386083 73 C 0.466587 74 H -0.018372 75 H -0.074926 76 H -0.028685 77 H -0.044582 78 H -0.043040 79 O -0.785139 80 O -0.672684 81 H 0.338939 82 O -0.623602 83 H 0.289141 84 O -0.671033 85 H 0.369639 86 C 1.031882 87 O -0.717309 88 O -0.729392 89 H 0.384540 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.458979 2 C 0.879465 3 C 0.329880 4 C 0.431003 5 C -0.235006 10 O -0.855149 11 O -0.891498 12 O -0.335001 14 O -0.342873 16 C 1.216796 17 O -0.818862 18 O -0.744971 19 C 0.452987 23 C 0.336713 24 C 0.942354 25 C 0.359114 26 C 0.392961 27 C 0.451909 33 O -0.797516 34 O -0.950717 35 O -0.359249 37 O -0.320584 39 C 1.133425 40 O -0.854480 41 O -0.751400 42 C 0.455705 46 C 0.327036 47 C 0.893961 48 C 0.339087 49 C 0.337700 50 C 0.452151 56 O -0.842770 57 O -0.904578 58 O -0.298115 60 O -0.325036 62 C 1.016020 63 O -0.795100 64 O -0.682747 65 C 0.477395 69 C 0.293009 70 C 0.843180 71 C 0.290437 72 C 0.357398 73 C 0.422005 79 O -0.785139 80 O -0.333745 82 O -0.334461 84 O -0.301394 86 C 1.031882 87 O -0.332769 88 O -0.729392 Electronic spatial extent (au): = 47012.1878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3644 Y= -0.6697 Z= -1.6979 Tot= 1.8612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -281.4655 YY= -289.5755 ZZ= -310.4924 XY= 30.8476 XZ= 49.1339 YZ= 4.6062 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.3790 YY= 4.2690 ZZ= -16.6480 XY= 30.8476 XZ= 49.1339 YZ= 4.6062 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -219.5539 YYY= 44.4479 ZZZ= -21.9329 XYY= -71.9684 XXY= 67.4498 XXZ= -126.8490 XZZ= 97.7698 YZZ= -38.5493 YYZ= -13.6564 XYZ= -32.7019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46629.0683 YYYY= -6221.2462 ZZZZ= -3455.3117 XXXY= 581.8744 XXXZ= 3115.8068 YYYX= 1057.3248 YYYZ= 144.3209 ZZZX= 215.5467 ZZZY= 114.5738 XXYY= -9199.2486 XXZZ= -9608.2900 YYZZ= -1538.5344 XXYZ= 19.0911 YYXZ= 60.1830 ZZXY= 12.0568 N-N= 7.775560969497D+03 E-N=-2.224312983789D+04 KE= 2.832499315399D+03 Exact polarizability: 418.394 -3.858 335.671 -1.833 -0.567 293.164 Approx polarizability: 511.127 -7.936 470.162 -6.794 -2.153 492.592 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Mar 29 21:42:30 2014, MaxMem= 1048576000 cpu: 9.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Mar 29 21:42:31 2014, MaxMem= 1048576000 cpu: 6.9 (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 Sat Mar 29 21:42:31 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 29 21:56:58 2014, MaxMem= 1048576000 cpu: 6913.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.43347149D-01-2.63495973D-01-6.67997277D-01 Polarizability= 4.18393816D+02-3.85775588D+00 3.35671419D+02 -1.83311644D+00-5.66964189D-01 2.93164432D+02 Full mass-weighted force constant matrix: Low frequencies --- -4.3510 -3.1711 -0.0007 0.0010 0.0010 1.2741 Low frequencies --- 10.5194 12.4425 17.5042 Diagonal vibrational polarizability: 810.7435149 354.1963105 310.1034085 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 -- 10.3508 12.3713 17.0478 Red. masses -- 7.3237 7.9494 7.7843 Frc consts -- 0.0005 0.0007 0.0013 IR Inten -- 0.9309 0.1375 2.5592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.07 -0.04 0.07 -0.05 0.02 0.02 0.02 2 6 0.00 -0.01 -0.02 0.01 0.02 -0.01 0.00 -0.03 -0.01 3 6 -0.01 -0.02 -0.05 0.06 0.05 -0.03 -0.02 -0.05 -0.05 4 6 0.00 -0.04 -0.08 0.05 0.09 -0.07 -0.01 -0.06 -0.03 5 6 -0.03 -0.05 -0.09 0.00 0.10 -0.07 0.01 -0.01 0.00 6 1 0.02 -0.02 -0.04 0.09 0.04 -0.02 -0.03 -0.09 -0.07 7 1 -0.01 -0.05 -0.10 0.08 0.11 -0.08 -0.02 -0.07 -0.06 8 1 -0.04 -0.06 -0.12 -0.01 0.14 -0.10 0.01 0.00 0.02 9 1 0.03 -0.02 -0.03 0.00 0.03 -0.02 0.00 -0.05 0.02 10 8 -0.03 -0.02 -0.03 -0.03 0.03 -0.02 0.01 0.02 0.00 11 8 0.00 0.00 0.01 0.02 -0.02 0.02 0.00 -0.02 -0.03 12 8 -0.04 -0.02 -0.04 0.07 0.03 -0.01 -0.02 -0.02 -0.10 13 1 -0.06 -0.02 -0.05 0.03 0.05 -0.03 -0.01 0.01 -0.09 14 8 0.04 -0.05 -0.09 0.05 0.10 -0.07 -0.02 -0.11 0.01 15 1 0.04 -0.06 -0.11 0.03 0.13 -0.10 -0.01 -0.11 0.04 16 6 -0.07 -0.04 -0.08 -0.09 0.08 -0.06 0.04 0.08 0.05 17 8 -0.06 -0.03 -0.06 -0.14 0.06 -0.06 0.05 0.09 0.08 18 8 -0.10 -0.05 -0.10 -0.09 0.11 -0.07 0.05 0.10 0.04 19 6 -0.02 -0.02 -0.04 -0.15 0.04 -0.05 0.03 0.05 0.10 20 1 -0.02 -0.01 -0.01 -0.14 0.00 -0.02 0.02 0.06 0.05 21 1 -0.02 -0.02 -0.04 -0.21 0.04 -0.06 0.06 0.07 0.16 22 1 0.01 -0.03 -0.06 -0.13 0.07 -0.06 0.00 0.00 0.12 23 6 0.01 0.03 0.07 -0.02 -0.06 0.05 0.01 0.00 0.01 24 6 -0.01 0.05 0.06 0.01 -0.08 0.06 0.00 -0.01 -0.05 25 6 -0.03 0.04 0.05 0.02 -0.07 0.07 -0.01 0.01 -0.08 26 6 -0.04 0.04 0.04 0.00 -0.06 0.06 0.00 0.04 -0.06 27 6 -0.02 0.03 0.03 -0.01 -0.04 0.04 0.00 0.02 -0.02 28 1 0.01 0.06 0.08 -0.03 -0.07 0.06 0.02 0.03 0.02 29 1 -0.02 0.03 0.04 0.04 -0.05 0.07 -0.01 -0.01 -0.09 30 1 -0.05 0.05 0.05 -0.01 -0.08 0.06 0.00 0.07 -0.05 31 1 -0.03 0.03 0.03 -0.04 -0.03 0.03 0.01 0.04 0.00 32 1 -0.01 0.05 0.06 0.01 -0.08 0.07 -0.01 -0.03 -0.06 33 8 0.01 0.03 0.06 0.00 -0.07 0.06 0.00 -0.02 -0.02 34 8 -0.01 0.07 0.06 0.00 -0.10 0.06 0.00 0.03 -0.04 35 8 -0.04 0.05 0.05 0.04 -0.09 0.08 -0.01 0.03 -0.11 36 1 -0.04 0.06 0.05 0.03 -0.10 0.08 -0.01 0.04 -0.10 37 8 -0.06 0.03 0.01 0.02 -0.05 0.06 -0.01 0.05 -0.09 38 1 -0.05 0.02 0.00 0.03 -0.02 0.05 -0.01 0.02 -0.10 39 6 0.05 0.00 0.07 -0.03 -0.05 0.05 0.02 -0.02 0.05 40 8 0.12 -0.03 0.14 -0.03 -0.06 0.06 0.03 -0.06 0.08 41 8 0.03 0.01 0.02 -0.05 -0.03 0.03 0.02 -0.02 0.06 42 6 0.17 -0.06 0.15 -0.05 -0.05 0.05 0.05 -0.09 0.12 43 1 0.13 -0.03 0.17 -0.07 -0.05 0.05 0.05 -0.06 0.15 44 1 0.19 -0.08 0.08 -0.04 -0.04 0.04 0.04 -0.11 0.11 45 1 0.21 -0.08 0.20 -0.04 -0.07 0.06 0.05 -0.11 0.14 46 6 0.00 0.05 0.06 0.00 -0.06 0.04 0.01 0.01 0.00 47 6 0.01 0.03 0.03 0.04 -0.04 0.02 -0.02 -0.01 -0.01 48 6 -0.02 0.04 0.05 0.05 -0.05 0.03 -0.02 0.00 -0.02 49 6 -0.02 0.06 0.08 0.04 -0.08 0.05 -0.02 0.01 -0.02 50 6 -0.01 0.06 0.07 0.01 -0.08 0.05 0.00 0.02 -0.02 51 1 -0.02 0.05 0.04 0.00 -0.05 0.03 0.01 0.01 0.01 52 1 -0.02 0.04 0.06 0.07 -0.05 0.04 -0.04 0.00 -0.02 53 1 -0.05 0.07 0.10 0.05 -0.09 0.05 -0.03 0.02 -0.03 54 1 -0.01 0.04 0.08 0.00 -0.08 0.05 0.02 0.02 -0.03 55 1 0.05 0.03 0.04 0.07 -0.04 0.02 -0.01 -0.02 -0.01 56 8 0.02 0.04 0.05 0.01 -0.05 0.03 -0.02 -0.01 0.01 57 8 0.00 0.01 -0.01 0.04 -0.01 -0.01 -0.02 -0.01 -0.02 58 8 -0.06 0.02 0.04 0.04 -0.05 0.03 -0.02 -0.01 -0.01 59 1 -0.06 0.00 0.02 0.05 -0.03 0.02 -0.03 -0.03 0.00 60 8 0.01 0.09 0.10 0.05 -0.09 0.05 -0.02 0.02 -0.03 61 1 0.01 0.09 0.09 0.02 -0.11 0.05 0.01 0.04 -0.02 62 6 -0.01 0.05 0.07 -0.01 -0.06 0.03 0.02 0.01 0.01 63 8 -0.02 0.04 0.08 0.02 -0.06 0.02 -0.02 0.00 0.02 64 8 0.00 0.06 0.07 -0.05 -0.07 0.04 0.06 0.02 0.00 65 6 -0.02 0.04 0.09 0.01 -0.06 0.02 0.00 0.01 0.02 66 1 -0.02 0.06 0.10 -0.02 -0.06 0.00 0.04 0.01 0.05 67 1 -0.02 0.04 0.09 0.00 -0.06 0.05 0.01 0.01 -0.04 68 1 -0.04 0.04 0.10 0.03 -0.05 0.01 -0.04 0.00 0.03 69 6 0.01 -0.05 -0.08 0.06 0.06 -0.07 -0.02 -0.06 -0.06 70 6 0.02 -0.06 -0.08 -0.03 0.10 -0.04 0.00 0.05 0.08 71 6 0.06 -0.03 -0.06 -0.05 0.05 -0.01 0.00 0.00 0.14 72 6 0.08 -0.02 -0.05 0.01 0.01 -0.01 -0.01 -0.09 0.09 73 6 0.04 -0.01 -0.04 0.05 0.01 -0.03 -0.01 -0.08 -0.01 74 1 0.03 -0.07 -0.09 0.10 0.06 -0.09 -0.02 -0.14 -0.09 75 1 0.05 -0.01 -0.04 -0.07 0.03 0.02 0.00 0.04 0.15 76 1 0.10 -0.04 -0.07 0.02 0.03 -0.03 -0.02 -0.13 0.11 77 1 0.05 0.00 -0.03 0.09 -0.02 -0.03 -0.01 -0.13 -0.03 78 1 -0.02 -0.05 -0.06 -0.03 0.09 -0.04 0.01 0.10 0.03 79 8 0.02 -0.07 -0.10 0.02 0.10 -0.08 -0.01 -0.01 0.02 80 8 0.01 -0.09 -0.11 -0.07 0.14 -0.05 0.01 0.10 0.13 81 1 0.05 -0.09 -0.12 -0.08 0.14 -0.05 0.01 0.07 0.19 82 8 0.10 -0.05 -0.09 -0.08 0.07 0.00 0.00 -0.02 0.22 83 1 0.13 -0.03 -0.08 -0.08 0.04 0.02 -0.01 -0.06 0.25 84 8 0.11 0.01 -0.02 0.00 -0.03 0.03 -0.02 -0.13 0.12 85 1 0.09 0.01 0.00 -0.01 -0.03 0.04 -0.01 -0.08 0.10 86 6 -0.05 -0.04 -0.08 0.09 0.07 -0.09 -0.03 0.02 -0.18 87 8 -0.07 -0.07 -0.10 0.07 0.12 -0.12 -0.02 0.09 -0.17 88 8 -0.07 -0.02 -0.06 0.12 0.04 -0.09 -0.05 0.01 -0.27 89 1 -0.05 -0.08 -0.11 0.04 0.14 -0.11 -0.01 0.08 -0.09 4 5 6 A A A Frequencies -- 21.5880 22.5842 24.8645 Red. masses -- 6.0079 6.4239 7.0660 Frc consts -- 0.0016 0.0019 0.0026 IR Inten -- 0.5948 1.5641 0.0360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.01 0.04 0.00 0.03 -0.02 -0.01 2 6 0.00 0.02 0.02 0.00 -0.05 -0.02 0.02 0.01 0.00 3 6 0.01 0.03 0.02 -0.01 -0.07 -0.08 -0.01 -0.02 -0.02 4 6 0.01 0.04 0.01 -0.01 -0.08 -0.07 0.00 -0.06 -0.03 5 6 0.00 0.03 0.00 -0.01 0.00 -0.03 0.01 -0.06 -0.02 6 1 0.02 0.03 0.02 0.00 -0.12 -0.09 -0.02 -0.02 -0.03 7 1 0.02 0.05 0.01 -0.01 -0.08 -0.13 -0.03 -0.07 -0.04 8 1 0.00 0.04 0.00 -0.01 0.03 -0.03 0.01 -0.09 -0.03 9 1 0.00 0.02 0.01 0.00 -0.08 0.02 0.05 -0.01 0.01 10 8 -0.01 0.01 0.01 -0.01 0.01 0.00 0.03 0.03 0.00 11 8 0.00 0.01 0.02 -0.01 -0.04 -0.02 0.02 0.05 0.00 12 8 0.02 0.02 0.03 -0.02 -0.03 -0.12 -0.04 0.01 -0.04 13 1 0.01 0.02 0.03 -0.05 0.02 -0.13 -0.02 0.00 -0.03 14 8 0.01 0.05 0.00 0.00 -0.15 -0.02 0.02 -0.08 -0.02 15 1 0.01 0.06 -0.01 0.01 -0.14 0.00 0.04 -0.11 -0.01 16 6 -0.03 0.01 -0.01 0.00 0.11 0.04 0.04 -0.01 0.00 17 8 -0.04 0.00 -0.01 -0.01 0.12 0.09 0.10 0.04 0.04 18 8 -0.02 0.01 0.00 0.02 0.17 0.02 -0.01 -0.04 -0.03 19 6 -0.04 0.01 -0.02 -0.05 0.06 0.12 0.17 0.04 0.08 20 1 -0.04 -0.01 0.00 -0.06 0.04 0.05 0.16 0.08 0.11 21 1 -0.06 0.00 -0.03 -0.03 0.09 0.19 0.20 0.05 0.10 22 1 -0.03 0.03 -0.03 -0.10 0.00 0.14 0.20 0.00 0.06 23 6 0.00 0.00 0.03 0.00 -0.03 -0.01 0.02 0.05 -0.02 24 6 -0.02 0.01 -0.01 -0.01 -0.02 0.01 0.03 0.04 0.00 25 6 -0.01 0.00 0.02 -0.02 -0.02 0.01 0.03 0.05 0.00 26 6 0.00 0.00 0.02 -0.03 -0.03 0.00 0.02 0.05 -0.01 27 6 0.00 0.00 0.03 -0.01 -0.04 -0.01 0.02 0.05 -0.01 28 1 0.02 0.03 0.02 -0.01 -0.04 0.00 0.02 0.05 -0.02 29 1 -0.02 0.01 0.03 -0.01 -0.02 0.01 0.05 0.06 0.00 30 1 0.01 0.00 0.02 -0.03 -0.02 0.01 0.01 0.05 0.00 31 1 -0.01 0.01 0.03 -0.01 -0.04 -0.01 0.03 0.05 -0.01 32 1 -0.05 0.02 -0.02 -0.01 -0.01 0.02 0.05 0.04 0.01 33 8 -0.03 0.00 0.01 0.00 -0.02 0.01 0.02 0.05 -0.01 34 8 0.01 0.01 -0.04 0.00 -0.01 0.01 0.02 0.02 0.01 35 8 0.00 0.00 0.01 -0.03 -0.02 0.03 0.04 0.04 0.01 36 1 0.01 -0.01 -0.01 -0.03 -0.03 0.03 0.03 0.03 0.02 37 8 0.01 0.00 0.04 -0.04 -0.04 -0.01 0.01 0.05 -0.03 38 1 0.01 0.00 0.04 -0.03 -0.04 -0.03 0.01 0.03 -0.03 39 6 0.03 -0.02 0.05 -0.01 -0.02 -0.01 0.03 0.05 -0.02 40 8 0.11 -0.10 0.16 -0.08 0.04 -0.10 0.05 0.04 0.00 41 8 -0.02 0.02 -0.01 0.03 -0.06 0.06 0.02 0.06 -0.04 42 6 0.16 -0.14 0.20 -0.11 0.06 -0.10 0.06 0.03 0.00 43 1 0.08 -0.08 0.25 -0.03 0.02 -0.13 0.04 0.04 0.00 44 1 0.20 -0.17 0.09 -0.15 0.06 -0.01 0.08 0.03 -0.03 45 1 0.22 -0.21 0.29 -0.16 0.11 -0.18 0.08 0.02 0.02 46 6 0.00 0.03 -0.07 0.01 0.04 0.03 0.02 -0.03 0.03 47 6 -0.01 -0.03 -0.10 0.03 -0.02 -0.03 -0.02 -0.07 0.03 48 6 0.01 0.00 -0.17 0.04 0.01 -0.08 -0.05 -0.05 0.01 49 6 0.01 0.00 -0.15 0.03 0.00 -0.05 -0.04 -0.01 0.01 50 6 0.00 0.03 -0.09 0.02 0.03 0.00 0.00 0.00 0.01 51 1 -0.01 0.05 -0.09 0.01 0.09 0.00 0.02 -0.04 0.04 52 1 0.02 -0.04 -0.21 0.05 -0.03 -0.12 -0.07 -0.06 0.00 53 1 0.01 0.02 -0.18 0.03 0.02 -0.08 -0.05 0.01 0.00 54 1 -0.01 0.08 -0.09 0.03 0.06 -0.01 0.01 0.01 0.01 55 1 -0.05 -0.07 -0.11 0.02 -0.07 -0.03 -0.02 -0.08 0.03 56 8 0.00 -0.02 -0.07 0.02 -0.01 0.02 0.00 -0.06 0.04 57 8 0.00 -0.03 -0.06 0.03 0.00 -0.02 -0.03 -0.10 0.02 58 8 0.02 0.08 -0.18 0.03 0.07 -0.10 -0.05 -0.05 0.01 59 1 0.03 0.11 -0.19 0.04 0.09 -0.12 -0.04 -0.02 0.00 60 8 0.01 -0.06 -0.14 0.04 -0.05 -0.04 -0.04 0.00 0.01 61 1 0.04 -0.05 -0.09 0.02 -0.06 -0.02 -0.01 0.02 0.01 62 6 -0.01 0.04 -0.02 -0.02 0.06 0.10 0.06 -0.02 0.05 63 8 -0.02 0.01 0.02 -0.08 0.01 0.16 0.09 -0.04 0.05 64 8 -0.01 0.08 0.00 0.01 0.11 0.10 0.06 0.00 0.05 65 6 -0.02 0.02 0.07 -0.08 0.03 0.22 0.12 -0.03 0.07 66 1 -0.01 0.05 0.08 -0.04 0.08 0.26 0.13 -0.03 0.07 67 1 -0.02 0.02 0.06 -0.07 0.02 0.17 0.13 0.00 0.07 68 1 -0.03 -0.01 0.09 -0.13 -0.02 0.26 0.14 -0.04 0.07 69 6 -0.01 0.01 0.04 0.03 0.00 0.00 0.00 0.03 -0.03 70 6 0.00 -0.01 0.02 0.02 -0.02 -0.03 -0.17 0.02 -0.07 71 6 -0.04 -0.01 0.00 0.02 -0.01 -0.04 -0.16 -0.01 -0.02 72 6 -0.06 -0.01 -0.01 0.02 0.01 -0.03 -0.08 -0.03 0.00 73 6 -0.04 -0.02 -0.02 0.02 0.01 -0.02 -0.02 -0.04 0.00 74 1 -0.04 0.05 0.07 0.02 0.03 0.02 0.05 0.09 -0.03 75 1 -0.03 -0.03 -0.03 0.02 -0.02 -0.04 -0.19 -0.04 0.02 76 1 -0.07 -0.01 0.00 0.03 0.01 -0.04 -0.05 0.00 -0.04 77 1 -0.07 -0.02 -0.03 0.01 0.01 -0.02 0.02 -0.05 0.01 78 1 0.02 -0.02 0.01 0.02 -0.03 -0.02 -0.18 -0.01 -0.03 79 8 -0.01 0.01 0.04 0.02 -0.01 -0.02 -0.08 0.06 -0.10 80 8 0.01 0.00 0.04 0.02 -0.03 -0.04 -0.24 0.06 -0.13 81 1 -0.01 0.01 0.05 0.02 -0.02 -0.05 -0.23 0.06 -0.14 82 8 -0.06 0.00 0.01 0.02 -0.01 -0.06 -0.18 0.01 -0.06 83 1 -0.08 -0.01 0.00 0.02 0.00 -0.06 -0.17 -0.01 -0.03 84 8 -0.07 -0.02 -0.03 0.03 0.02 -0.03 -0.07 -0.07 0.05 85 1 -0.06 -0.02 -0.04 0.02 0.00 -0.01 -0.08 -0.06 0.07 86 6 0.04 -0.03 0.08 0.03 -0.02 0.04 0.04 -0.01 0.03 87 8 0.05 -0.03 0.09 0.03 -0.04 0.04 -0.02 0.01 -0.02 88 8 0.07 -0.04 0.10 0.04 -0.02 0.07 0.11 -0.06 0.12 89 1 0.03 -0.01 0.08 0.02 -0.04 0.01 -0.07 0.05 -0.09 7 8 9 A A A Frequencies -- 27.1913 37.1902 39.6439 Red. masses -- 6.0515 5.5302 7.0412 Frc consts -- 0.0026 0.0045 0.0065 IR Inten -- 2.5307 1.8114 1.2294 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.03 0.01 0.01 0.00 0.00 -0.04 -0.02 2 6 -0.01 -0.01 -0.05 -0.02 0.03 -0.01 0.02 -0.01 0.01 3 6 0.01 0.02 0.01 0.01 0.05 0.03 0.04 0.01 0.03 4 6 0.00 0.07 0.07 0.00 0.09 0.05 0.03 0.04 0.02 5 6 0.04 0.09 0.09 0.01 0.03 0.02 0.02 -0.01 -0.01 6 1 -0.02 0.02 0.00 -0.01 0.07 0.03 0.05 0.03 0.04 7 1 0.03 0.09 0.08 0.02 0.10 0.10 0.05 0.05 0.05 8 1 0.06 0.14 0.14 0.01 0.02 0.02 0.01 -0.02 -0.02 9 1 -0.05 0.01 -0.06 -0.06 0.04 -0.01 0.00 0.01 -0.01 10 8 0.03 -0.04 -0.05 0.01 0.03 0.00 0.01 -0.03 0.00 11 8 0.00 -0.06 -0.08 -0.01 -0.02 -0.04 0.02 -0.03 0.00 12 8 0.07 0.00 0.01 0.05 0.03 0.04 0.05 -0.01 0.06 13 1 0.07 0.01 0.01 0.09 0.01 0.06 0.08 -0.04 0.07 14 8 -0.07 0.07 0.08 -0.04 0.15 0.01 0.03 0.09 -0.02 15 1 -0.08 0.11 0.12 -0.05 0.16 0.02 0.01 0.11 -0.04 16 6 0.11 0.03 0.04 -0.01 -0.02 -0.02 -0.03 -0.08 -0.05 17 8 0.01 -0.04 -0.06 0.10 0.05 0.04 -0.07 -0.10 -0.07 18 8 0.24 0.10 0.14 -0.12 -0.11 -0.08 -0.05 -0.10 -0.05 19 6 -0.19 -0.07 -0.16 0.24 0.07 0.10 -0.04 -0.07 -0.08 20 1 -0.20 -0.13 -0.31 0.26 0.11 0.23 -0.03 -0.07 -0.04 21 1 -0.19 -0.07 -0.16 0.23 0.07 0.09 -0.06 -0.09 -0.12 22 1 -0.33 -0.01 -0.07 0.37 0.06 0.03 -0.01 -0.04 -0.10 23 6 0.02 -0.02 -0.04 -0.02 -0.04 -0.04 0.02 0.00 0.06 24 6 0.01 -0.01 -0.04 0.00 -0.06 -0.05 0.00 -0.02 -0.05 25 6 -0.02 -0.02 -0.06 0.00 -0.04 -0.07 0.00 0.01 -0.10 26 6 -0.02 -0.02 -0.06 0.01 -0.02 -0.06 0.03 0.06 -0.05 27 6 0.00 -0.03 -0.06 -0.01 -0.02 -0.05 0.03 0.03 0.03 28 1 0.01 -0.01 -0.03 -0.03 -0.04 -0.03 0.03 0.03 0.07 29 1 -0.02 -0.04 -0.07 0.00 -0.06 -0.08 -0.02 -0.04 -0.11 30 1 -0.02 -0.01 -0.06 0.02 -0.03 -0.07 0.05 0.10 -0.05 31 1 0.00 -0.03 -0.06 -0.01 -0.01 -0.04 0.04 0.07 0.05 32 1 0.02 -0.02 -0.03 0.02 -0.07 -0.05 -0.02 -0.06 -0.08 33 8 0.03 -0.02 -0.04 0.00 -0.06 -0.04 0.01 -0.06 0.02 34 8 -0.01 0.01 -0.01 -0.02 -0.05 -0.02 0.03 0.05 -0.05 35 8 -0.04 0.00 -0.06 0.00 -0.03 -0.10 -0.01 0.05 -0.17 36 1 -0.05 0.02 -0.04 -0.01 -0.01 -0.08 0.01 0.09 -0.16 37 8 -0.02 -0.03 -0.06 0.03 -0.01 -0.05 0.04 0.08 -0.07 38 1 -0.01 -0.01 -0.07 0.03 0.01 -0.05 0.03 0.06 -0.06 39 6 0.04 -0.04 -0.04 -0.04 -0.03 -0.04 0.00 -0.02 0.14 40 8 0.08 -0.05 -0.01 -0.01 -0.09 0.02 -0.16 0.04 -0.01 41 8 0.03 -0.04 -0.07 -0.08 0.03 -0.09 0.09 -0.09 0.32 42 6 0.11 -0.07 0.00 -0.02 -0.08 0.02 -0.21 0.03 0.07 43 1 0.09 -0.05 0.01 -0.09 -0.05 0.04 -0.03 0.00 0.07 44 1 0.12 -0.09 -0.04 0.02 -0.06 -0.04 -0.30 0.00 0.26 45 1 0.14 -0.08 0.03 0.02 -0.14 0.08 -0.34 0.09 -0.07 46 6 0.00 0.01 0.05 0.00 0.00 0.05 0.03 0.03 0.00 47 6 -0.01 0.00 0.05 0.00 0.00 0.03 0.01 0.00 -0.01 48 6 -0.02 0.00 0.05 0.02 -0.01 0.03 0.00 0.01 -0.02 49 6 -0.01 0.02 0.04 0.02 -0.02 0.01 0.00 0.04 -0.02 50 6 0.01 0.01 0.03 0.01 -0.02 0.01 0.03 0.04 -0.02 51 1 0.01 0.02 0.05 0.02 0.03 0.05 0.03 0.03 0.00 52 1 -0.03 0.00 0.06 0.02 -0.01 0.03 -0.02 0.00 -0.04 53 1 -0.02 0.01 0.05 0.03 -0.03 0.01 -0.02 0.05 -0.02 54 1 0.03 -0.01 0.02 0.05 -0.03 0.00 0.05 0.04 -0.03 55 1 0.00 0.00 0.05 0.02 -0.02 0.03 0.00 -0.01 -0.01 56 8 -0.01 0.00 0.05 -0.02 -0.01 0.05 0.03 0.01 0.00 57 8 -0.02 0.00 0.03 0.00 0.03 0.02 0.01 -0.03 0.00 58 8 -0.02 -0.01 0.05 0.03 -0.01 0.03 -0.01 0.02 -0.03 59 1 -0.02 -0.01 0.05 0.02 -0.01 0.04 -0.01 0.03 -0.04 60 8 -0.02 0.04 0.04 0.00 -0.02 0.01 0.01 0.06 -0.02 61 1 -0.02 0.04 0.02 -0.02 -0.03 -0.01 0.04 0.07 -0.01 62 6 0.00 0.01 0.06 -0.02 0.00 0.06 0.05 0.03 0.01 63 8 -0.06 0.00 0.08 -0.14 -0.01 0.11 -0.04 0.02 0.04 64 8 0.05 0.02 0.04 0.07 0.02 0.04 0.12 0.05 -0.01 65 6 -0.05 0.00 0.08 -0.14 -0.01 0.12 -0.01 0.02 0.04 66 1 -0.01 0.02 0.12 -0.05 0.02 0.18 0.07 0.04 0.11 67 1 -0.04 0.00 0.03 -0.12 -0.03 0.01 0.01 0.02 -0.06 68 1 -0.10 -0.01 0.10 -0.23 -0.03 0.16 -0.10 0.01 0.08 69 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 0.00 -0.01 70 6 -0.06 0.00 -0.03 0.02 0.00 -0.01 -0.05 0.00 -0.01 71 6 -0.04 0.00 -0.02 0.02 0.01 -0.02 -0.03 0.00 0.02 72 6 0.00 0.01 0.00 0.02 0.02 -0.01 -0.01 -0.02 0.02 73 6 0.00 0.01 0.01 0.01 0.02 0.00 0.01 -0.02 0.00 74 1 0.02 0.03 -0.02 0.00 0.00 -0.01 0.03 0.02 -0.01 75 1 -0.05 0.00 0.00 0.02 0.00 -0.02 -0.04 0.01 0.04 76 1 0.01 0.02 -0.02 0.03 0.03 -0.02 0.00 -0.03 0.01 77 1 0.02 0.01 0.02 0.02 0.04 0.01 0.01 -0.04 0.00 78 1 -0.07 -0.01 -0.01 0.02 -0.01 -0.01 -0.07 0.00 0.00 79 8 -0.03 0.01 -0.04 0.01 0.00 0.00 -0.01 0.00 -0.04 80 8 -0.08 0.00 -0.07 0.02 -0.01 -0.01 -0.07 0.01 -0.04 81 1 -0.06 0.00 -0.08 0.02 -0.01 -0.02 -0.05 0.01 -0.04 82 8 -0.03 0.01 -0.04 0.02 0.01 -0.04 -0.01 -0.01 0.02 83 1 -0.02 0.01 -0.04 0.02 0.02 -0.04 0.00 -0.01 0.03 84 8 0.01 0.01 0.02 0.03 0.04 -0.01 0.00 -0.04 0.04 85 1 -0.01 0.00 0.04 0.02 0.01 0.00 -0.01 -0.02 0.04 86 6 -0.02 0.00 0.01 -0.01 0.02 -0.01 0.02 -0.02 0.02 87 8 -0.04 0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.01 88 8 -0.01 0.00 0.04 -0.03 0.03 -0.02 0.05 -0.04 0.06 89 1 -0.05 0.00 -0.04 0.00 0.00 0.00 -0.03 0.00 -0.04 10 11 12 A A A Frequencies -- 46.4207 51.5041 53.5572 Red. masses -- 7.3646 7.6190 7.3701 Frc consts -- 0.0094 0.0119 0.0125 IR Inten -- 2.1154 0.8528 7.5338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 0.03 0.01 -0.01 -0.01 0.01 0.00 2 6 -0.05 0.03 0.00 0.04 -0.02 0.00 -0.02 0.00 -0.01 3 6 -0.10 0.00 -0.01 0.07 0.00 0.01 -0.02 0.01 0.00 4 6 -0.09 -0.05 0.02 0.07 0.03 -0.01 -0.02 0.02 0.01 5 6 -0.06 -0.06 0.02 0.05 0.03 -0.02 -0.01 0.02 0.01 6 1 -0.13 0.00 -0.01 0.09 0.01 0.01 -0.02 0.01 0.00 7 1 -0.12 -0.07 0.01 0.08 0.04 -0.01 -0.01 0.03 0.02 8 1 -0.05 -0.09 0.03 0.04 0.05 -0.02 -0.01 0.03 0.02 9 1 -0.02 0.02 0.00 0.03 0.00 -0.01 -0.03 0.01 -0.02 10 8 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.02 0.00 -0.01 11 8 -0.06 0.08 -0.01 0.05 -0.04 0.01 -0.02 -0.02 -0.02 12 8 -0.13 0.02 -0.03 0.08 -0.01 0.03 0.00 0.00 0.00 13 1 -0.06 0.00 0.00 0.04 0.00 0.01 -0.01 0.01 0.00 14 8 -0.08 -0.07 0.03 0.07 0.05 -0.02 -0.04 0.03 0.01 15 1 -0.06 -0.10 0.04 0.06 0.06 -0.04 -0.04 0.05 0.01 16 6 0.01 -0.05 0.01 0.01 0.02 -0.01 -0.01 0.01 0.00 17 8 -0.02 -0.08 -0.05 0.01 0.03 0.01 0.02 0.03 0.02 18 8 0.06 -0.05 0.06 -0.01 0.02 -0.04 -0.02 0.00 -0.01 19 6 -0.06 -0.05 -0.11 0.03 0.01 0.04 0.02 0.02 0.03 20 1 -0.07 -0.04 -0.14 0.03 0.01 0.04 0.02 0.02 0.02 21 1 -0.05 -0.06 -0.14 0.03 0.02 0.06 0.04 0.02 0.05 22 1 -0.10 -0.01 -0.08 0.03 -0.02 0.03 0.02 -0.01 0.03 23 6 -0.06 0.06 0.00 0.06 -0.01 0.02 0.00 0.01 0.01 24 6 0.02 -0.01 -0.01 -0.01 0.04 0.01 -0.01 0.03 0.03 25 6 0.04 0.03 -0.06 -0.02 0.01 0.03 -0.04 0.02 0.02 26 6 -0.02 0.10 -0.06 0.01 -0.02 0.04 -0.04 0.01 0.01 27 6 -0.04 0.09 -0.02 0.04 -0.03 0.02 -0.02 0.00 -0.01 28 1 -0.08 0.05 0.01 0.08 0.02 0.01 -0.01 0.02 0.02 29 1 0.07 0.04 -0.08 -0.04 0.01 0.05 -0.04 0.01 0.01 30 1 -0.05 0.11 -0.03 0.03 -0.02 0.02 -0.05 0.01 0.01 31 1 -0.03 0.12 0.00 0.03 -0.05 0.01 -0.03 -0.01 -0.01 32 1 0.05 -0.04 -0.01 -0.03 0.06 0.01 -0.01 0.04 0.03 33 8 -0.02 0.01 0.00 0.02 0.02 0.01 0.01 0.02 0.02 34 8 -0.01 -0.04 0.01 0.01 0.05 0.00 -0.01 0.05 0.03 35 8 0.06 0.01 -0.06 -0.04 0.03 0.03 -0.06 0.03 0.03 36 1 0.03 0.00 -0.03 -0.02 0.04 0.01 -0.04 0.05 0.01 37 8 -0.01 0.14 -0.12 0.00 -0.06 0.07 -0.06 0.00 0.00 38 1 -0.02 0.08 -0.12 0.01 -0.03 0.07 -0.05 0.00 -0.01 39 6 -0.08 0.06 0.01 0.09 -0.03 0.03 0.02 0.01 -0.02 40 8 -0.06 0.00 0.06 0.04 0.05 -0.05 0.04 0.04 -0.03 41 8 -0.12 0.12 -0.03 0.15 -0.11 0.11 0.03 -0.01 -0.03 42 6 -0.08 0.00 0.08 0.07 0.03 -0.03 0.06 0.05 -0.06 43 1 -0.15 0.04 0.11 0.21 -0.01 -0.05 0.07 0.03 -0.09 44 1 -0.05 0.03 0.02 0.01 -0.03 0.07 0.06 0.05 -0.06 45 1 -0.05 -0.06 0.13 0.02 0.11 -0.12 0.07 0.08 -0.07 46 6 0.00 -0.03 0.04 -0.01 -0.02 0.01 0.00 0.00 -0.06 47 6 0.02 -0.05 0.01 -0.07 -0.03 0.02 0.04 0.00 -0.04 48 6 0.01 -0.04 0.02 -0.08 -0.02 0.03 -0.03 0.02 0.02 49 6 0.01 -0.03 0.03 -0.07 0.01 -0.01 -0.03 0.05 0.11 50 6 0.00 -0.03 0.03 -0.02 0.02 -0.01 -0.03 0.01 0.04 51 1 0.00 -0.03 0.03 0.00 -0.03 0.03 -0.06 -0.02 -0.11 52 1 0.01 -0.04 0.01 -0.12 -0.01 0.04 0.00 0.02 0.04 53 1 0.00 -0.02 0.04 -0.07 0.02 -0.02 -0.10 0.04 0.18 54 1 0.02 -0.03 0.03 -0.03 0.03 -0.01 -0.06 -0.05 0.06 55 1 0.04 -0.05 0.02 -0.06 -0.02 0.03 0.04 0.06 -0.04 56 8 0.01 -0.05 0.03 -0.06 -0.02 0.02 0.11 0.02 -0.09 57 8 0.02 -0.04 0.00 -0.07 -0.03 0.02 0.04 -0.10 -0.04 58 8 0.00 -0.04 0.01 -0.06 -0.06 0.05 -0.11 -0.01 -0.01 59 1 0.01 -0.01 0.00 -0.07 -0.07 0.07 -0.08 0.04 -0.07 60 8 0.02 -0.02 0.04 -0.10 0.01 -0.03 0.07 0.15 0.15 61 1 -0.02 -0.04 0.02 -0.01 0.06 0.00 0.01 0.12 0.09 62 6 0.02 -0.02 0.06 0.02 -0.01 0.01 -0.04 -0.01 -0.07 63 8 0.04 -0.04 0.07 -0.03 -0.02 0.02 -0.20 0.00 -0.05 64 8 0.03 0.00 0.06 0.07 0.00 -0.01 0.03 -0.04 -0.10 65 6 0.08 -0.03 0.09 -0.01 -0.02 0.03 -0.26 -0.02 -0.08 66 1 0.11 -0.02 0.12 0.02 -0.01 0.05 -0.24 0.01 -0.05 67 1 0.09 0.00 0.06 0.00 -0.01 -0.01 -0.26 -0.08 -0.13 68 1 0.07 -0.05 0.11 -0.04 -0.03 0.04 -0.34 0.01 -0.07 69 6 0.04 0.00 0.01 -0.07 -0.02 0.02 0.07 -0.03 -0.01 70 6 0.11 -0.01 0.00 0.06 -0.04 0.01 0.03 0.00 0.01 71 6 0.00 -0.04 -0.08 -0.09 -0.06 -0.12 -0.01 -0.05 0.02 72 6 0.02 0.00 -0.06 -0.06 0.01 -0.08 0.00 -0.08 0.00 73 6 0.02 -0.01 -0.02 -0.07 0.00 -0.01 0.04 -0.08 -0.03 74 1 0.01 -0.02 0.02 -0.11 -0.07 0.02 0.06 0.01 0.01 75 1 0.00 -0.14 -0.12 -0.10 -0.22 -0.17 -0.02 -0.07 0.02 76 1 0.03 0.02 -0.07 -0.04 0.05 -0.10 0.01 -0.09 0.00 77 1 0.03 0.02 0.00 -0.07 0.05 0.02 0.04 -0.11 -0.04 78 1 0.20 -0.05 -0.04 0.17 -0.08 -0.06 0.06 0.00 -0.01 79 8 0.07 0.02 0.07 -0.02 0.00 0.11 0.04 0.00 0.00 80 8 0.15 0.01 0.08 0.13 -0.01 0.12 0.02 0.05 0.04 81 1 0.06 0.04 0.09 -0.01 0.03 0.12 -0.02 0.04 0.06 82 8 -0.11 0.04 -0.11 -0.26 0.06 -0.19 -0.06 -0.02 0.04 83 1 -0.13 -0.03 -0.07 -0.29 -0.03 -0.13 -0.07 -0.07 0.08 84 8 0.03 0.02 -0.07 -0.04 0.05 -0.10 0.00 -0.11 0.03 85 1 0.01 -0.01 -0.05 -0.06 0.01 -0.07 0.01 -0.06 0.01 86 6 0.10 0.01 -0.02 -0.03 0.02 -0.06 0.15 -0.05 0.02 87 8 0.19 0.02 0.05 0.08 0.03 0.05 0.17 -0.02 0.03 88 8 0.08 0.01 -0.10 -0.09 0.04 -0.19 0.21 -0.10 0.04 89 1 0.18 0.02 0.11 0.10 0.01 0.13 0.12 0.02 0.01 13 14 15 A A A Frequencies -- 54.7344 68.1021 75.4244 Red. masses -- 6.7707 6.6887 7.6968 Frc consts -- 0.0120 0.0183 0.0258 IR Inten -- 1.8650 0.4735 2.3991 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.02 0.00 -0.04 0.08 -0.05 -0.08 2 6 0.06 0.03 0.05 -0.02 0.05 -0.07 0.08 0.02 -0.08 3 6 0.03 -0.01 0.01 -0.04 0.04 -0.04 0.07 0.03 -0.02 4 6 0.04 -0.08 -0.05 -0.04 0.03 0.00 0.08 -0.02 -0.06 5 6 0.02 -0.06 -0.04 -0.01 0.01 0.00 0.07 -0.04 -0.07 6 1 0.05 -0.01 0.01 -0.08 0.05 -0.05 0.08 0.09 0.00 7 1 -0.01 -0.11 -0.10 -0.05 0.03 0.03 0.04 -0.03 -0.05 8 1 0.01 -0.09 -0.07 0.01 0.00 0.03 0.08 -0.02 -0.06 9 1 0.12 0.00 0.07 -0.01 0.06 -0.10 0.10 0.05 -0.13 10 8 0.04 0.04 0.05 0.01 0.01 -0.08 0.06 -0.07 -0.11 11 8 0.05 0.10 0.09 -0.01 0.05 -0.07 0.08 0.03 -0.02 12 8 -0.05 0.02 0.00 -0.03 0.04 -0.05 0.03 -0.01 0.05 13 1 -0.07 0.01 -0.01 0.01 0.03 -0.04 -0.02 -0.04 0.02 14 8 0.13 -0.14 -0.03 -0.07 0.04 0.00 0.14 0.00 -0.09 15 1 0.15 -0.19 -0.06 -0.07 0.03 0.02 0.16 -0.06 -0.11 16 6 0.01 0.00 0.01 0.09 -0.02 -0.03 0.15 0.00 -0.04 17 8 -0.05 -0.04 -0.03 0.16 0.01 -0.05 0.17 0.01 -0.03 18 8 0.06 0.03 0.03 0.11 -0.04 0.01 0.22 0.05 -0.01 19 6 -0.07 -0.02 -0.07 0.12 0.01 -0.08 0.11 -0.03 -0.03 20 1 -0.07 -0.04 -0.05 0.10 0.03 -0.15 0.10 -0.06 -0.08 21 1 -0.10 -0.04 -0.11 0.16 0.01 -0.06 0.11 -0.02 0.01 22 1 -0.07 0.04 -0.07 0.06 -0.01 -0.04 0.07 -0.05 -0.01 23 6 0.02 0.03 0.01 -0.02 0.07 0.02 0.00 -0.03 0.03 24 6 0.03 0.01 0.00 0.02 0.02 0.06 -0.03 -0.02 0.01 25 6 0.06 0.02 0.03 0.05 0.04 0.07 -0.02 -0.01 0.01 26 6 0.09 0.02 0.05 -0.05 0.06 0.00 0.03 -0.02 0.04 27 6 0.06 0.03 0.05 -0.04 0.07 -0.02 0.02 0.00 0.02 28 1 0.03 0.00 -0.02 -0.01 0.11 0.04 -0.01 -0.05 0.02 29 1 0.04 0.03 0.05 0.12 0.12 0.06 -0.05 -0.03 0.03 30 1 0.11 0.00 0.03 -0.12 0.05 0.06 0.06 -0.04 0.01 31 1 0.06 0.03 0.05 -0.07 0.07 -0.04 -0.02 0.01 0.00 32 1 0.02 0.01 -0.01 0.05 0.03 0.08 -0.03 -0.02 0.01 33 8 0.00 0.03 0.00 -0.03 0.06 0.01 -0.01 -0.04 0.02 34 8 0.03 -0.02 -0.02 -0.01 -0.08 0.06 -0.03 0.00 0.02 35 8 0.09 0.00 0.01 0.10 -0.04 0.17 -0.02 0.00 -0.02 36 1 0.12 -0.01 -0.04 0.08 -0.13 0.14 -0.04 0.02 0.01 37 8 0.11 0.02 0.08 -0.07 0.09 -0.07 0.04 -0.04 0.09 38 1 0.08 0.00 0.10 -0.04 0.07 -0.11 0.03 -0.01 0.11 39 6 -0.02 0.06 -0.01 0.04 0.01 0.07 -0.07 0.01 0.03 40 8 0.00 0.00 0.04 -0.01 0.09 -0.01 -0.09 -0.08 0.07 41 8 -0.07 0.12 -0.06 0.13 -0.10 0.19 -0.13 0.11 0.00 42 6 -0.04 0.03 0.02 0.06 0.00 0.09 -0.20 -0.03 0.08 43 1 -0.14 0.05 0.02 0.30 -0.01 0.11 -0.35 0.02 0.09 44 1 0.01 0.09 -0.05 -0.04 -0.14 0.24 -0.14 0.08 0.00 45 1 0.00 -0.02 0.07 -0.01 0.10 -0.02 -0.19 -0.14 0.13 46 6 0.02 -0.02 -0.01 -0.03 -0.04 -0.01 -0.04 0.03 -0.01 47 6 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 0.02 -0.02 48 6 0.01 -0.02 0.01 0.03 -0.04 -0.02 -0.02 0.02 -0.01 49 6 0.01 -0.03 -0.03 0.02 -0.08 -0.02 -0.02 0.03 0.05 50 6 0.02 -0.02 -0.03 -0.02 -0.06 0.01 -0.03 0.00 0.02 51 1 0.03 -0.02 0.01 -0.03 -0.03 -0.01 -0.05 0.06 -0.04 52 1 -0.01 0.00 0.03 0.05 -0.04 -0.03 0.02 0.01 -0.02 53 1 0.04 -0.03 -0.05 0.05 -0.08 -0.05 -0.07 0.02 0.09 54 1 0.02 -0.01 -0.03 -0.05 -0.04 0.01 -0.04 -0.02 0.03 55 1 -0.02 0.00 0.02 0.00 -0.03 -0.01 -0.01 0.03 -0.02 56 8 -0.03 -0.01 0.01 -0.03 -0.03 -0.01 0.01 0.03 -0.03 57 8 -0.01 0.02 0.02 0.00 0.02 -0.01 -0.01 -0.01 -0.02 58 8 0.04 -0.04 0.04 0.04 -0.01 -0.02 -0.07 0.05 -0.04 59 1 0.03 -0.06 0.07 0.04 -0.01 -0.02 -0.06 0.06 -0.08 60 8 -0.04 -0.05 -0.05 0.00 -0.14 -0.03 0.04 0.07 0.08 61 1 0.02 -0.02 -0.03 0.01 -0.14 0.02 0.00 0.05 0.05 62 6 0.01 -0.03 -0.03 -0.07 -0.05 -0.01 -0.11 0.03 0.02 63 8 -0.26 -0.03 0.03 -0.09 -0.04 -0.01 0.01 0.03 -0.01 64 8 0.21 -0.04 -0.10 -0.08 -0.06 -0.01 -0.25 0.03 0.06 65 6 -0.26 -0.04 -0.01 -0.14 -0.05 0.00 -0.04 0.03 0.01 66 1 -0.14 -0.01 0.08 -0.19 -0.05 -0.03 -0.11 0.04 -0.03 67 1 -0.23 -0.08 -0.15 -0.15 -0.08 0.05 -0.06 0.02 0.09 68 1 -0.41 -0.03 0.04 -0.11 -0.04 -0.02 0.02 0.03 0.00 69 6 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.02 -0.02 0.00 70 6 -0.03 0.00 -0.01 -0.01 0.01 0.00 0.01 0.00 0.01 71 6 -0.01 0.01 0.00 0.02 0.02 0.01 -0.03 -0.02 -0.01 72 6 -0.01 0.02 0.01 -0.01 0.02 0.00 -0.02 -0.02 0.00 73 6 -0.01 0.02 0.01 -0.01 0.02 0.00 -0.02 -0.02 -0.01 74 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.02 -0.02 0.00 75 1 -0.01 0.02 0.01 0.03 0.06 0.01 -0.04 -0.07 -0.02 76 1 -0.01 0.02 0.01 -0.03 0.02 0.02 -0.01 -0.02 -0.01 77 1 -0.01 0.02 0.02 -0.02 0.02 -0.01 -0.03 -0.02 -0.02 78 1 -0.04 0.00 0.01 -0.02 0.02 0.01 0.04 0.00 -0.03 79 8 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.02 0.00 80 8 -0.04 -0.01 -0.02 -0.01 -0.01 -0.02 0.03 0.02 0.05 81 1 -0.02 -0.01 -0.03 0.02 -0.01 -0.02 -0.01 0.02 0.07 82 8 0.00 0.00 -0.01 0.06 -0.01 0.03 -0.09 0.01 -0.02 83 1 0.01 0.02 -0.02 0.06 0.03 -0.01 -0.09 -0.03 0.02 84 8 -0.01 0.02 0.00 -0.03 0.01 -0.02 -0.01 -0.02 0.00 85 1 -0.02 0.00 0.01 -0.02 0.00 -0.03 -0.01 0.00 0.00 86 6 -0.05 0.01 -0.01 -0.03 0.01 0.01 -0.02 -0.02 0.00 87 8 -0.06 0.01 -0.02 -0.04 0.01 -0.01 -0.04 -0.02 -0.02 88 8 -0.06 0.03 -0.01 -0.03 0.02 0.01 -0.02 -0.02 0.02 89 1 -0.05 0.00 -0.02 -0.03 0.00 -0.01 -0.03 -0.02 -0.02 16 17 18 A A A Frequencies -- 82.3313 83.9322 90.0493 Red. masses -- 4.1393 7.0600 6.4154 Frc consts -- 0.0165 0.0293 0.0307 IR Inten -- 1.6359 3.5462 0.4545 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 0.07 -0.02 -0.04 -0.03 0.00 -0.02 0.00 2 6 0.02 0.01 0.07 -0.02 -0.01 -0.03 0.02 0.03 0.04 3 6 0.02 -0.02 -0.04 -0.02 0.00 0.02 0.00 0.03 0.06 4 6 0.02 -0.01 0.01 -0.02 0.01 0.01 0.02 -0.02 -0.01 5 6 0.02 0.04 0.04 -0.02 -0.01 0.00 0.00 -0.05 -0.03 6 1 0.00 -0.12 -0.07 -0.02 0.04 0.03 0.04 0.08 0.08 7 1 0.02 -0.02 -0.04 -0.01 0.02 0.04 -0.02 -0.04 -0.01 8 1 0.00 -0.01 -0.01 -0.01 0.02 0.02 -0.01 -0.08 -0.05 9 1 -0.01 -0.05 0.17 -0.01 0.01 -0.07 0.03 0.04 0.03 10 8 0.04 0.16 0.11 -0.03 -0.08 -0.05 0.01 0.02 0.03 11 8 0.01 -0.01 0.02 -0.02 0.00 -0.01 0.01 0.06 0.04 12 8 0.04 0.05 -0.14 -0.02 -0.03 0.06 -0.05 0.01 0.11 13 1 0.06 0.12 -0.12 -0.02 -0.06 0.05 -0.05 -0.05 0.10 14 8 0.00 -0.09 0.06 -0.03 0.05 -0.01 0.10 -0.01 -0.04 15 1 -0.01 -0.06 0.09 -0.03 0.05 -0.02 0.11 -0.04 -0.09 16 6 -0.01 0.00 0.02 -0.02 0.00 0.00 -0.03 0.01 0.01 17 8 -0.05 -0.05 -0.09 0.00 0.02 0.06 -0.05 0.01 0.04 18 8 -0.03 -0.07 0.05 -0.02 0.02 -0.03 -0.02 0.04 -0.01 19 6 0.07 0.09 -0.14 -0.06 -0.05 0.08 -0.06 -0.01 0.05 20 1 0.16 0.00 0.21 -0.11 0.01 -0.11 -0.09 0.04 -0.05 21 1 -0.17 -0.01 -0.40 0.09 0.00 0.23 0.03 0.01 0.11 22 1 0.34 0.39 -0.29 -0.21 -0.22 0.17 -0.14 -0.10 0.09 23 6 0.02 -0.02 -0.01 -0.01 0.01 0.01 0.01 0.03 -0.08 24 6 0.00 -0.01 -0.01 0.02 -0.01 0.02 0.00 0.01 -0.08 25 6 0.00 -0.01 -0.01 0.02 0.00 0.01 0.02 0.02 -0.07 26 6 0.02 -0.01 0.00 -0.02 0.02 -0.01 0.07 0.01 -0.04 27 6 0.02 -0.02 0.01 -0.02 0.01 -0.01 0.04 0.02 -0.02 28 1 0.03 -0.01 -0.02 -0.02 0.01 0.02 0.05 0.05 -0.10 29 1 0.00 -0.02 -0.01 0.04 0.01 -0.01 0.00 0.02 -0.05 30 1 0.03 0.00 -0.01 -0.04 0.02 0.01 0.11 -0.01 -0.08 31 1 0.03 -0.02 0.01 -0.02 0.02 0.00 0.07 0.01 -0.01 32 1 0.01 -0.01 -0.01 0.02 -0.01 0.02 0.03 0.01 -0.07 33 8 0.00 -0.01 -0.02 0.01 0.00 0.02 -0.04 0.05 -0.10 34 8 -0.01 -0.02 0.00 0.02 -0.01 0.02 -0.05 -0.04 -0.06 35 8 0.00 -0.01 -0.02 0.03 -0.01 0.02 0.03 0.02 -0.10 36 1 -0.01 0.00 -0.01 0.03 -0.03 0.01 0.00 0.04 -0.05 37 8 0.02 -0.02 -0.01 -0.02 0.03 -0.04 0.10 0.00 0.03 38 1 0.04 0.00 -0.02 -0.03 0.01 -0.04 0.06 0.00 0.07 39 6 0.02 -0.02 -0.01 0.00 0.01 0.00 0.03 0.00 -0.04 40 8 0.01 -0.01 -0.02 0.01 0.01 0.01 0.02 0.03 -0.07 41 8 0.03 -0.04 0.01 -0.01 0.01 -0.02 0.08 -0.06 0.03 42 6 0.02 -0.01 -0.02 0.02 0.02 -0.02 0.09 -0.04 0.01 43 1 0.05 -0.02 -0.02 -0.01 0.02 -0.03 0.26 -0.04 0.03 44 1 0.00 -0.03 0.01 0.03 0.04 -0.04 0.02 -0.16 0.10 45 1 0.00 0.01 -0.04 0.03 0.02 0.00 0.05 0.03 -0.06 46 6 -0.01 0.00 0.00 0.02 -0.02 0.00 -0.05 -0.05 -0.03 47 6 0.01 0.00 -0.01 0.03 -0.02 -0.01 -0.02 -0.03 -0.02 48 6 0.01 0.00 -0.01 0.03 -0.01 -0.02 -0.05 -0.05 0.03 49 6 0.00 0.00 0.03 0.03 -0.01 0.01 -0.06 -0.02 0.06 50 6 0.00 -0.01 0.01 0.02 -0.01 0.01 -0.05 -0.07 -0.01 51 1 -0.01 0.02 -0.02 0.01 -0.03 0.00 -0.05 -0.03 -0.04 52 1 0.03 0.00 -0.01 0.04 -0.02 -0.04 -0.05 -0.03 0.06 53 1 -0.02 0.00 0.05 0.01 -0.01 0.01 -0.10 -0.04 0.13 54 1 0.00 -0.03 0.01 0.01 -0.01 0.01 -0.04 -0.12 0.00 55 1 0.01 0.00 -0.01 0.03 -0.03 -0.02 0.01 -0.01 -0.02 56 8 0.01 0.00 -0.01 0.03 -0.02 0.00 -0.04 -0.05 -0.03 57 8 0.01 0.00 -0.01 0.03 -0.01 -0.01 -0.03 -0.02 -0.06 58 8 -0.02 0.02 -0.02 0.01 0.01 -0.04 -0.10 -0.10 0.02 59 1 -0.01 0.01 -0.04 0.01 0.00 -0.06 -0.09 -0.07 0.00 60 8 0.04 0.03 0.04 0.05 -0.01 0.02 -0.01 0.07 0.08 61 1 0.01 0.02 0.03 0.03 -0.02 0.01 -0.01 0.07 0.04 62 6 -0.05 0.00 0.01 0.05 -0.02 -0.02 -0.07 -0.04 0.03 63 8 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.09 0.06 64 8 -0.11 0.00 0.03 0.12 -0.02 -0.04 -0.13 0.01 0.06 65 6 -0.02 0.00 0.01 0.02 -0.02 -0.02 0.02 -0.06 0.14 66 1 -0.05 0.01 0.00 0.05 -0.03 0.00 0.04 -0.02 0.17 67 1 -0.03 0.00 0.04 0.03 -0.01 -0.05 0.02 -0.03 0.13 68 1 0.00 0.00 0.01 0.00 -0.02 -0.01 0.02 -0.12 0.18 69 6 0.00 -0.01 0.00 0.02 -0.01 -0.01 -0.01 0.04 -0.02 70 6 0.02 0.01 0.00 0.10 0.04 0.00 0.04 0.05 0.00 71 6 -0.02 -0.02 -0.01 -0.01 -0.01 -0.03 0.07 0.07 0.00 72 6 0.00 -0.01 0.00 0.03 0.00 -0.02 -0.05 0.03 -0.06 73 6 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.03 -0.06 74 1 0.00 -0.01 0.00 0.02 -0.01 -0.01 -0.04 0.06 0.01 75 1 -0.03 -0.06 -0.02 -0.02 -0.12 -0.05 0.12 0.16 -0.04 76 1 0.01 -0.01 -0.01 0.04 0.00 -0.04 -0.10 0.02 0.01 77 1 0.00 -0.01 -0.01 0.02 0.01 -0.01 -0.03 0.04 -0.06 78 1 0.06 0.02 -0.04 0.18 0.10 -0.12 0.03 0.08 -0.02 79 8 0.00 -0.02 -0.01 0.03 -0.04 -0.03 0.01 0.03 -0.01 80 8 0.05 0.03 0.06 0.18 0.11 0.16 0.07 0.03 0.01 81 1 0.01 0.03 0.09 0.08 0.09 0.23 0.11 0.00 0.04 82 8 -0.08 0.02 -0.02 -0.15 0.08 -0.05 0.15 -0.01 0.10 83 1 -0.08 -0.02 0.02 -0.16 -0.04 0.04 0.12 0.04 0.04 84 8 0.01 -0.01 0.00 0.04 0.01 -0.01 -0.09 0.03 -0.12 85 1 0.01 0.00 0.01 0.03 0.00 0.00 -0.06 0.00 -0.15 86 6 -0.03 -0.01 0.01 -0.08 -0.02 0.03 0.02 0.02 0.02 87 8 -0.10 0.00 -0.06 -0.33 0.04 -0.20 -0.02 0.04 -0.02 88 8 -0.01 -0.02 0.06 0.01 -0.05 0.23 0.06 -0.01 0.07 89 1 -0.09 -0.01 -0.07 -0.27 0.00 -0.25 -0.03 0.04 -0.04 19 20 21 A A A Frequencies -- 93.4927 101.5059 108.9430 Red. masses -- 6.1446 4.9114 1.9638 Frc consts -- 0.0316 0.0298 0.0137 IR Inten -- 2.7837 1.3774 0.7042 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.04 -0.01 0.02 0.00 -0.03 -0.02 2 6 0.00 -0.02 -0.03 0.04 -0.07 0.00 -0.01 -0.01 -0.02 3 6 0.01 -0.02 -0.05 0.08 -0.06 -0.02 -0.01 0.00 0.02 4 6 0.00 0.01 -0.01 0.07 0.02 0.02 0.00 -0.01 0.00 5 6 0.01 0.04 0.01 0.06 0.06 0.04 -0.01 -0.03 -0.02 6 1 -0.01 -0.05 -0.06 0.07 -0.12 -0.04 0.01 0.04 0.04 7 1 0.02 0.02 -0.03 0.11 0.04 0.01 -0.01 -0.01 0.02 8 1 0.02 0.06 0.02 0.07 0.11 0.06 0.00 -0.02 -0.01 9 1 -0.01 -0.02 -0.02 0.04 -0.07 0.00 -0.01 0.01 -0.04 10 8 0.00 0.01 -0.03 0.03 -0.08 0.00 -0.01 -0.05 -0.02 11 8 0.01 -0.04 -0.02 0.04 -0.08 0.00 -0.01 -0.01 -0.02 12 8 0.03 0.00 -0.08 0.14 -0.04 -0.07 -0.02 -0.03 0.07 13 1 -0.01 0.05 -0.09 0.16 0.01 -0.06 -0.02 -0.07 0.07 14 8 -0.04 -0.01 0.01 -0.01 0.00 0.06 0.01 0.03 -0.03 15 1 -0.04 0.00 0.05 -0.02 0.04 0.09 0.01 0.02 -0.05 16 6 0.05 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.01 0.00 17 8 0.06 0.00 -0.06 -0.04 -0.02 0.02 -0.13 -0.05 0.00 18 8 0.07 -0.02 0.02 -0.06 -0.03 -0.04 0.07 0.10 0.03 19 6 0.10 0.04 -0.07 -0.04 -0.05 0.05 0.07 0.02 0.06 20 1 0.16 -0.06 0.13 -0.06 -0.02 -0.02 0.21 -0.16 0.57 21 1 -0.08 -0.01 -0.20 0.01 -0.03 0.11 -0.32 -0.06 -0.17 22 1 0.26 0.22 -0.16 -0.09 -0.13 0.07 0.49 0.33 -0.17 23 6 -0.01 -0.03 0.05 0.05 0.01 0.09 0.00 0.01 0.00 24 6 -0.05 0.01 0.05 0.03 0.00 0.03 0.01 0.00 0.00 25 6 -0.07 -0.01 0.07 0.02 0.03 -0.03 0.00 0.01 -0.01 26 6 -0.06 -0.04 0.06 0.00 0.08 -0.02 -0.02 0.02 -0.02 27 6 -0.03 -0.03 0.03 0.04 0.02 0.05 -0.01 0.01 -0.01 28 1 -0.03 -0.04 0.06 0.06 0.01 0.09 0.00 0.01 0.00 29 1 -0.08 -0.02 0.07 0.04 0.00 -0.06 0.01 0.01 -0.02 30 1 -0.06 -0.04 0.06 -0.02 0.16 0.03 -0.02 0.03 -0.01 31 1 -0.06 -0.04 0.00 0.05 0.06 0.08 0.00 0.01 -0.01 32 1 -0.09 0.03 0.04 0.04 -0.03 0.02 0.01 0.00 0.01 33 8 0.00 -0.02 0.06 0.03 -0.01 0.07 0.00 0.01 0.00 34 8 0.00 0.06 0.02 0.02 0.01 0.04 0.00 0.00 0.01 35 8 -0.09 0.01 0.06 0.01 0.05 -0.05 0.00 0.01 0.00 36 1 -0.05 0.02 0.03 -0.01 0.07 -0.01 -0.01 0.01 0.01 37 8 -0.08 -0.06 0.07 -0.04 0.11 -0.12 -0.02 0.02 -0.03 38 1 -0.05 -0.03 0.05 -0.02 0.06 -0.17 -0.03 0.00 -0.03 39 6 -0.03 -0.01 0.03 0.03 0.04 0.06 0.01 0.01 0.00 40 8 -0.03 -0.04 0.05 0.08 0.02 0.10 0.01 0.01 0.00 41 8 -0.06 0.02 0.00 -0.03 0.09 -0.05 0.01 0.00 0.00 42 6 -0.09 0.01 0.01 -0.01 0.16 -0.10 0.02 0.02 -0.01 43 1 -0.19 0.01 0.00 -0.32 0.14 -0.17 0.02 0.01 -0.02 44 1 -0.05 0.08 -0.04 0.13 0.37 -0.29 0.02 0.02 -0.01 45 1 -0.07 -0.04 0.05 0.09 0.09 0.03 0.02 0.03 -0.01 46 6 -0.01 -0.03 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.01 47 6 -0.03 -0.03 -0.02 -0.02 -0.03 -0.02 0.00 0.00 0.00 48 6 -0.07 -0.02 0.01 -0.01 -0.03 -0.02 0.00 0.00 0.00 49 6 -0.07 0.02 0.00 -0.02 -0.03 -0.01 0.00 -0.01 -0.01 50 6 -0.04 0.02 0.00 -0.02 -0.02 0.01 0.00 0.00 0.01 51 1 -0.03 -0.08 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 52 1 -0.11 -0.01 0.02 0.00 -0.04 -0.03 0.00 -0.01 -0.01 53 1 -0.08 0.03 0.00 -0.02 -0.02 -0.01 0.01 -0.01 -0.02 54 1 -0.07 0.03 0.00 -0.04 -0.01 0.02 0.00 0.01 0.00 55 1 0.00 -0.03 -0.02 -0.01 -0.04 -0.02 0.00 -0.01 0.00 56 8 -0.03 -0.04 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.01 57 8 -0.03 -0.03 -0.05 -0.02 -0.01 -0.02 0.00 0.00 0.00 58 8 -0.10 -0.07 0.01 -0.02 -0.01 -0.03 0.01 0.01 0.00 59 1 -0.09 -0.05 0.00 -0.02 -0.01 -0.04 0.01 0.01 0.00 60 8 -0.09 0.02 -0.01 -0.02 -0.06 0.00 -0.01 -0.03 -0.01 61 1 -0.01 0.06 0.02 0.04 -0.03 0.04 -0.01 -0.03 0.00 62 6 0.09 -0.02 -0.02 -0.06 -0.03 0.01 0.00 0.00 0.01 63 8 0.02 -0.06 0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 64 8 0.24 0.02 -0.06 -0.12 -0.03 0.03 -0.01 -0.01 0.00 65 6 0.11 -0.04 0.05 -0.06 -0.03 0.02 -0.01 0.00 -0.01 66 1 0.18 -0.04 0.09 -0.07 -0.01 0.02 -0.02 -0.01 -0.02 67 1 0.13 0.02 -0.02 -0.06 -0.05 0.04 -0.01 -0.01 -0.01 68 1 0.07 -0.07 0.08 -0.05 -0.03 0.02 -0.01 0.01 -0.02 69 6 -0.01 0.04 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 70 6 0.04 0.05 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 71 6 0.07 0.07 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 72 6 -0.05 0.04 -0.06 -0.04 0.02 -0.02 0.00 0.00 0.00 73 6 -0.03 0.03 -0.06 -0.03 0.01 -0.01 0.00 0.00 0.00 74 1 -0.04 0.06 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 75 1 0.12 0.17 -0.05 0.03 0.06 -0.02 0.00 0.00 0.00 76 1 -0.09 0.02 0.00 -0.06 0.02 0.01 0.01 0.00 0.00 77 1 -0.03 0.05 -0.05 -0.03 0.02 -0.01 0.01 0.00 0.00 78 1 0.03 0.07 -0.02 -0.01 0.00 0.02 0.00 0.00 0.00 79 8 0.01 0.03 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 80 8 0.07 0.03 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 81 1 0.11 0.00 0.03 0.02 -0.02 -0.02 0.00 0.00 0.00 82 8 0.16 -0.01 0.10 0.05 -0.01 0.03 0.00 0.00 0.00 83 1 0.13 0.04 0.04 0.04 0.03 -0.02 0.00 0.00 0.00 84 8 -0.08 0.04 -0.12 -0.06 0.02 -0.06 0.01 0.00 0.00 85 1 -0.06 0.01 -0.14 -0.05 -0.01 -0.07 0.00 0.00 0.01 86 6 0.03 0.02 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 87 8 -0.01 0.05 -0.03 -0.01 0.04 -0.01 0.00 0.00 -0.01 88 8 0.08 -0.02 0.07 0.00 0.01 -0.01 0.01 0.00 0.00 89 1 -0.03 0.06 -0.04 -0.01 0.03 0.01 0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 110.0874 111.5074 114.1847 Red. masses -- 7.8376 5.5682 7.0622 Frc consts -- 0.0560 0.0408 0.0543 IR Inten -- 2.2387 0.4833 3.4753 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 2 6 0.01 0.00 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 3 6 0.01 0.00 0.01 0.02 -0.04 -0.03 0.00 0.00 0.00 4 6 0.01 0.00 -0.01 0.01 0.02 0.03 0.00 0.00 0.00 5 6 0.00 -0.02 -0.02 0.04 0.11 0.08 0.00 -0.01 0.00 6 1 0.02 0.00 0.01 0.00 -0.06 -0.04 0.00 0.00 0.00 7 1 0.01 -0.01 0.00 0.04 0.03 -0.03 0.00 0.00 0.01 8 1 0.00 -0.04 -0.03 0.07 0.21 0.15 0.00 -0.01 0.00 9 1 0.00 0.00 0.02 0.05 -0.03 -0.09 0.00 0.00 -0.01 10 8 0.01 0.02 0.02 0.00 -0.13 -0.07 0.00 -0.01 0.00 11 8 0.01 -0.01 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 12 8 0.00 0.01 0.01 0.07 -0.03 -0.06 0.00 0.00 0.01 13 1 0.02 -0.01 0.01 0.00 0.03 -0.07 0.02 -0.01 0.01 14 8 0.03 0.01 -0.02 -0.06 -0.06 0.11 0.00 0.01 -0.01 15 1 0.03 0.00 -0.04 -0.06 -0.04 0.19 0.00 0.01 -0.02 16 6 0.01 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 17 8 0.02 0.01 0.00 -0.09 -0.04 0.01 -0.01 -0.01 0.00 18 8 0.01 0.00 0.01 -0.06 0.00 -0.06 0.01 0.01 0.00 19 6 0.00 0.01 -0.02 -0.01 -0.05 0.07 0.01 0.00 0.01 20 1 -0.01 0.02 -0.06 0.03 -0.10 0.22 0.03 -0.03 0.07 21 1 0.04 0.01 0.00 -0.12 -0.05 0.04 -0.04 -0.01 -0.02 22 1 -0.04 -0.02 0.01 0.13 0.01 -0.01 0.06 0.04 -0.02 23 6 0.00 -0.01 0.03 0.02 0.04 -0.07 -0.01 -0.01 0.01 24 6 -0.01 -0.01 0.02 0.02 0.05 -0.04 0.00 -0.03 0.01 25 6 -0.02 0.00 -0.02 0.07 0.03 0.05 0.03 -0.01 0.01 26 6 0.00 0.02 0.00 0.02 -0.01 -0.01 0.01 0.00 0.00 27 6 0.00 0.00 0.02 0.02 0.01 -0.04 0.00 0.00 0.01 28 1 0.00 -0.01 0.03 0.05 0.03 -0.09 0.00 0.01 0.01 29 1 -0.03 -0.05 -0.04 0.10 0.14 0.09 0.05 0.02 0.01 30 1 0.00 0.03 0.00 -0.01 -0.03 0.01 -0.01 0.00 0.01 31 1 0.00 0.02 0.03 0.03 -0.02 -0.05 0.00 0.01 0.01 32 1 0.01 -0.03 0.02 0.01 0.08 -0.03 0.03 -0.04 0.02 33 8 0.00 -0.02 0.03 -0.01 0.07 -0.07 -0.03 -0.01 0.00 34 8 -0.03 -0.01 0.04 0.03 0.00 -0.07 -0.04 -0.08 0.03 35 8 -0.04 0.04 -0.07 0.13 -0.07 0.17 0.07 -0.05 0.01 36 1 -0.05 0.08 -0.03 0.14 -0.19 0.08 0.08 -0.08 -0.02 37 8 -0.01 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.02 -0.02 38 1 0.00 0.02 -0.01 0.00 -0.04 -0.02 0.01 0.01 -0.03 39 6 0.01 -0.01 0.02 -0.01 0.04 -0.03 0.00 -0.01 0.01 40 8 0.03 0.01 0.02 -0.05 -0.02 -0.03 0.02 0.00 0.01 41 8 0.00 -0.02 -0.01 0.00 0.08 0.01 0.00 -0.03 -0.01 42 6 0.04 0.04 -0.04 -0.09 -0.07 0.10 0.02 0.02 -0.04 43 1 -0.01 0.02 -0.08 -0.05 0.00 0.18 0.00 0.00 -0.07 44 1 0.06 0.08 -0.08 -0.11 -0.11 0.13 0.04 0.04 -0.06 45 1 0.06 0.06 -0.03 -0.13 -0.14 0.10 0.04 0.04 -0.03 46 6 -0.03 -0.01 0.06 0.02 0.01 -0.07 -0.03 -0.03 0.00 47 6 0.00 0.00 -0.01 0.01 0.04 -0.02 0.01 -0.03 -0.05 48 6 -0.01 -0.01 0.00 -0.01 0.01 0.04 0.05 -0.01 -0.11 49 6 -0.02 -0.03 -0.01 0.01 0.03 0.01 0.02 -0.01 0.10 50 6 -0.03 -0.01 0.03 0.02 0.00 -0.05 -0.03 -0.05 0.04 51 1 -0.01 -0.01 0.08 0.03 0.01 -0.07 -0.05 -0.05 0.00 52 1 0.00 -0.01 0.00 -0.04 0.05 0.11 0.17 -0.08 -0.20 53 1 0.02 -0.02 -0.04 -0.01 0.01 0.05 -0.14 -0.01 0.24 54 1 -0.02 0.02 0.03 0.02 -0.04 -0.05 -0.04 -0.11 0.05 55 1 0.07 -0.05 0.00 0.02 0.09 -0.02 -0.01 -0.09 -0.06 56 8 -0.07 -0.02 0.07 0.02 0.03 -0.07 -0.03 -0.04 0.00 57 8 -0.02 0.08 -0.09 0.00 0.02 -0.03 0.00 0.04 -0.04 58 8 -0.01 -0.02 0.00 0.00 -0.10 0.08 -0.05 0.16 -0.20 59 1 -0.01 0.00 0.00 -0.01 -0.12 0.11 -0.05 0.12 -0.30 60 8 -0.06 -0.10 -0.02 0.02 0.12 0.01 0.29 0.12 0.23 61 1 0.00 -0.07 0.04 -0.01 0.10 -0.06 0.15 0.06 0.17 62 6 -0.01 -0.02 0.03 0.01 0.02 -0.04 0.03 -0.04 -0.01 63 8 -0.02 0.01 0.01 0.02 -0.03 0.00 -0.04 -0.06 0.03 64 8 0.02 -0.04 0.01 -0.01 0.07 -0.02 0.17 -0.01 -0.05 65 6 0.03 0.00 -0.06 -0.02 -0.01 0.11 0.13 -0.03 0.00 66 1 0.08 -0.05 -0.04 -0.10 0.05 0.07 0.24 -0.09 0.06 67 1 0.05 0.03 -0.12 -0.04 -0.01 0.20 0.16 0.07 -0.11 68 1 0.00 0.03 -0.07 0.04 -0.06 0.12 0.09 -0.06 0.03 69 6 -0.01 0.02 -0.14 -0.01 0.00 -0.03 -0.05 0.01 0.02 70 6 0.02 0.14 -0.09 -0.01 0.03 -0.02 -0.05 -0.01 0.02 71 6 0.01 0.06 0.01 -0.02 0.01 0.01 -0.03 0.02 0.01 72 6 0.04 -0.02 -0.02 0.00 0.00 0.00 -0.06 0.03 0.01 73 6 0.01 0.01 -0.10 0.00 0.00 -0.02 -0.04 0.03 0.00 74 1 0.03 0.10 -0.13 0.00 0.02 -0.03 -0.06 0.00 0.02 75 1 -0.01 0.07 0.04 -0.02 0.01 0.02 -0.02 0.03 0.01 76 1 0.06 -0.07 -0.04 0.00 -0.01 0.00 -0.08 0.04 0.03 77 1 0.03 -0.04 -0.12 0.00 -0.01 -0.03 -0.08 0.02 -0.02 78 1 0.04 0.26 -0.22 -0.01 0.06 -0.05 -0.07 -0.02 0.04 79 8 -0.02 -0.03 -0.23 -0.02 -0.01 -0.06 -0.04 0.01 0.03 80 8 0.07 0.25 0.07 0.00 0.06 0.02 -0.06 -0.02 -0.01 81 1 0.03 0.18 0.19 -0.02 0.05 0.05 -0.05 -0.02 -0.04 82 8 -0.04 0.07 0.09 -0.03 0.02 0.02 -0.01 0.00 0.01 83 1 -0.02 -0.04 0.19 -0.03 -0.01 0.04 -0.01 0.03 -0.02 84 8 0.06 -0.03 0.04 -0.01 -0.01 0.01 -0.08 0.02 -0.02 85 1 0.04 -0.01 0.07 0.00 0.02 0.00 -0.07 -0.02 -0.03 86 6 -0.03 -0.08 0.03 -0.03 -0.02 0.01 -0.08 0.03 0.00 87 8 0.12 -0.33 0.18 0.02 -0.10 0.06 0.00 -0.03 0.08 88 8 -0.13 0.03 0.06 -0.08 0.02 0.00 -0.16 0.08 -0.09 89 1 0.09 -0.30 0.05 0.02 -0.09 0.03 0.02 -0.04 0.10 25 26 27 A A A Frequencies -- 120.0901 127.3193 135.4453 Red. masses -- 4.9195 4.8564 1.2139 Frc consts -- 0.0418 0.0464 0.0131 IR Inten -- 1.0431 3.1402 0.3500 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 0.04 -0.04 0.02 0.00 -0.01 0.00 2 6 0.02 0.01 -0.07 0.03 -0.04 0.05 0.00 -0.01 0.00 3 6 0.01 0.03 0.00 0.04 -0.06 -0.02 0.01 -0.01 -0.01 4 6 0.02 0.03 0.01 0.03 -0.02 0.01 0.00 0.00 0.00 5 6 0.04 0.19 0.09 0.03 -0.13 -0.04 0.00 -0.01 0.00 6 1 0.02 0.06 0.01 0.02 -0.14 -0.05 0.00 -0.02 -0.01 7 1 -0.01 0.00 -0.15 0.07 0.02 0.15 0.01 0.01 0.01 8 1 0.07 0.32 0.18 0.01 -0.22 -0.10 0.00 0.00 0.00 9 1 0.06 0.05 -0.15 0.00 -0.09 0.13 0.01 -0.01 0.00 10 8 -0.01 -0.13 -0.10 0.06 0.07 0.09 0.00 -0.01 0.00 11 8 0.01 0.06 0.00 0.02 -0.05 -0.01 0.00 0.00 0.01 12 8 0.01 0.00 0.04 0.09 -0.01 -0.11 0.01 0.00 -0.02 13 1 -0.11 0.03 -0.01 0.15 0.03 -0.07 0.01 0.01 -0.02 14 8 0.05 -0.18 0.14 -0.06 0.14 -0.07 -0.01 0.01 -0.01 15 1 0.08 -0.22 0.23 -0.08 0.18 -0.09 -0.01 0.02 0.00 16 6 -0.01 0.01 -0.03 0.00 -0.03 0.03 0.00 0.00 0.00 17 8 -0.01 0.01 -0.03 -0.08 -0.06 0.04 0.00 0.00 0.00 18 8 -0.07 -0.03 -0.07 0.01 0.02 0.01 0.01 0.00 0.00 19 6 0.00 -0.01 0.00 -0.03 -0.05 0.06 0.00 -0.01 0.01 20 1 0.03 -0.05 0.06 -0.08 0.07 -0.03 0.00 -0.01 0.01 21 1 -0.06 -0.01 0.00 0.12 -0.02 0.13 0.00 -0.01 0.01 22 1 0.06 0.01 -0.03 -0.11 -0.17 0.10 0.01 -0.01 0.00 23 6 -0.01 0.02 -0.05 0.05 0.03 -0.09 -0.01 -0.01 0.02 24 6 0.00 0.02 0.01 0.02 0.06 0.00 0.00 -0.01 0.01 25 6 -0.02 0.02 -0.02 0.02 0.04 0.02 0.00 -0.01 0.00 26 6 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 27 6 0.01 0.02 -0.02 0.05 -0.02 -0.03 0.00 0.00 0.02 28 1 -0.01 0.01 -0.06 0.08 0.00 -0.13 -0.01 -0.02 0.02 29 1 -0.04 -0.02 -0.02 0.03 0.07 0.03 -0.01 -0.02 -0.01 30 1 0.05 -0.02 -0.03 0.00 0.02 0.00 0.00 0.01 0.01 31 1 0.00 0.01 -0.03 0.08 -0.06 -0.04 -0.01 0.01 0.02 32 1 0.04 0.02 0.03 0.06 0.09 0.04 -0.01 -0.02 0.01 33 8 -0.01 0.04 -0.04 0.02 0.08 -0.08 0.00 -0.02 0.03 34 8 -0.05 -0.02 0.05 -0.03 0.00 0.03 0.01 0.00 0.01 35 8 -0.04 0.06 -0.07 0.01 0.02 0.08 -0.01 0.01 -0.02 36 1 -0.07 0.11 0.00 0.00 0.00 0.08 -0.01 0.02 -0.01 37 8 0.04 -0.02 0.06 -0.04 -0.03 -0.03 0.00 0.01 0.00 38 1 0.00 -0.01 0.10 0.00 -0.02 -0.06 0.01 0.01 0.00 39 6 -0.01 0.03 -0.04 0.01 0.05 -0.07 -0.02 0.01 0.00 40 8 -0.03 0.02 -0.05 -0.05 -0.02 -0.07 0.01 0.00 0.03 41 8 0.00 0.01 0.00 0.01 0.09 -0.02 -0.05 0.04 -0.05 42 6 0.01 -0.05 0.06 -0.08 -0.10 0.11 0.02 0.01 0.00 43 1 0.24 -0.06 0.09 0.07 -0.04 0.20 0.54 -0.20 -0.12 44 1 -0.09 -0.18 0.22 -0.16 -0.19 0.24 -0.23 -0.12 0.49 45 1 -0.07 0.02 -0.05 -0.18 -0.13 0.04 -0.24 0.34 -0.38 46 6 -0.03 0.00 0.09 -0.02 0.01 0.08 0.00 0.00 -0.01 47 6 -0.02 -0.03 0.03 -0.02 -0.03 0.03 0.01 0.00 -0.01 48 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 0.00 0.00 0.00 49 6 -0.02 -0.02 0.01 -0.03 0.00 0.02 0.01 0.00 0.00 50 6 -0.03 0.00 0.06 -0.02 0.01 0.04 0.00 0.00 0.00 51 1 -0.03 0.00 0.10 -0.01 0.00 0.09 0.00 0.00 -0.02 52 1 0.04 -0.05 -0.10 0.01 -0.04 -0.08 0.00 0.01 0.01 53 1 -0.01 -0.01 -0.02 -0.03 0.01 0.00 0.01 0.00 0.00 54 1 0.00 0.03 0.05 0.00 0.03 0.03 -0.01 0.00 0.00 55 1 0.00 -0.09 0.02 -0.01 -0.08 0.02 0.00 0.01 -0.01 56 8 -0.04 -0.02 0.10 -0.04 -0.02 0.09 0.01 0.00 -0.02 57 8 -0.02 0.00 0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 58 8 -0.03 0.11 -0.07 -0.06 0.09 -0.06 0.01 -0.02 0.01 59 1 -0.01 0.13 -0.12 -0.04 0.12 -0.11 0.00 -0.02 0.01 60 8 -0.02 -0.08 0.01 -0.03 -0.04 0.02 0.01 0.00 0.00 61 1 -0.02 -0.09 0.06 -0.01 -0.03 0.06 0.00 0.00 0.00 62 6 -0.02 -0.01 0.05 -0.01 -0.01 0.04 0.00 0.00 -0.01 63 8 -0.04 0.04 0.00 -0.03 0.04 0.00 0.00 -0.01 0.00 64 8 0.02 -0.07 0.02 0.03 -0.06 0.02 -0.01 0.01 0.00 65 6 0.02 0.02 -0.12 -0.01 0.02 -0.10 0.00 -0.01 0.02 66 1 0.07 -0.07 -0.12 -0.04 -0.07 -0.15 0.01 0.01 0.03 67 1 0.04 0.04 -0.18 -0.01 0.03 -0.06 0.00 -0.01 0.00 68 1 0.00 0.08 -0.16 0.05 0.09 -0.16 -0.02 -0.02 0.03 69 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 70 6 0.02 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 71 6 0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 72 6 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 73 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 75 1 0.02 0.00 -0.01 0.02 0.02 -0.01 0.00 0.00 0.00 76 1 0.02 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 77 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 78 1 0.02 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 79 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 81 1 0.02 -0.01 -0.01 0.03 -0.01 0.01 0.00 0.00 0.00 82 8 0.02 -0.01 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 83 1 0.03 -0.01 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 84 8 0.03 0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 85 1 0.01 -0.02 0.03 -0.01 -0.01 0.01 0.00 0.00 -0.01 86 6 0.03 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 87 8 0.01 0.03 -0.02 0.02 0.01 -0.01 0.00 0.00 0.00 88 8 0.06 -0.03 0.01 0.05 -0.03 0.01 -0.01 0.01 0.00 89 1 0.00 0.03 -0.02 0.00 0.02 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 140.0300 149.4614 151.7958 Red. masses -- 5.8368 4.7589 2.0778 Frc consts -- 0.0674 0.0626 0.0282 IR Inten -- 2.6116 3.9568 3.2241 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.04 -0.01 0.00 -0.01 -0.02 -0.01 0.00 2 6 -0.02 0.01 0.04 0.00 0.00 0.00 0.00 -0.03 0.01 3 6 0.04 0.05 0.10 -0.01 0.00 0.00 0.00 -0.04 0.00 4 6 0.06 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 5 6 0.02 0.02 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.02 6 1 0.09 0.14 0.13 -0.01 0.00 0.00 0.01 -0.04 0.00 7 1 -0.02 -0.06 -0.10 0.00 0.00 0.00 0.02 0.01 0.02 8 1 0.00 -0.01 -0.03 -0.01 0.01 0.00 -0.01 -0.02 -0.02 9 1 -0.14 0.02 0.07 0.01 0.00 -0.01 0.02 -0.04 0.01 10 8 0.02 0.08 0.07 -0.02 -0.02 -0.01 -0.01 -0.03 0.01 11 8 -0.01 -0.13 -0.10 0.00 0.01 0.02 0.00 -0.01 0.03 12 8 0.00 -0.02 0.21 -0.01 -0.01 0.00 0.01 -0.04 0.00 13 1 0.11 -0.17 0.23 0.01 -0.02 0.01 0.00 -0.04 0.00 14 8 0.26 -0.11 0.01 -0.01 0.00 0.00 -0.03 0.03 -0.03 15 1 0.25 -0.12 -0.11 -0.02 0.02 -0.01 -0.09 0.14 -0.08 16 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.01 17 8 0.06 0.05 0.00 0.05 0.03 0.01 0.16 0.10 0.04 18 8 -0.06 -0.04 0.01 -0.01 -0.01 0.00 -0.05 -0.05 -0.01 19 6 -0.05 0.05 -0.07 -0.02 0.00 -0.01 -0.12 -0.02 -0.03 20 1 -0.04 0.01 -0.13 0.02 -0.11 0.05 0.03 -0.44 0.18 21 1 -0.07 0.04 -0.10 -0.16 -0.02 -0.06 -0.63 -0.07 -0.22 22 1 -0.11 0.12 -0.03 0.03 0.11 -0.03 0.04 0.41 -0.11 23 6 0.02 -0.01 -0.03 -0.03 -0.04 0.04 0.01 0.02 -0.01 24 6 0.01 0.01 0.01 -0.03 -0.05 -0.07 0.01 0.02 0.00 25 6 0.00 0.01 0.01 0.07 -0.03 0.00 0.00 0.01 0.00 26 6 -0.10 0.03 -0.06 0.04 -0.01 -0.01 0.02 0.01 0.00 27 6 -0.01 -0.03 -0.05 -0.01 0.00 0.02 0.02 0.00 0.01 28 1 0.01 -0.01 -0.02 -0.02 -0.01 0.04 0.03 0.01 -0.03 29 1 0.06 0.06 -0.02 0.10 0.11 0.05 -0.01 0.00 0.00 30 1 -0.17 0.10 0.02 0.02 -0.02 0.00 0.02 0.01 0.00 31 1 0.00 -0.04 -0.05 -0.02 0.03 0.04 0.03 -0.01 0.01 32 1 0.02 0.02 0.02 -0.07 -0.09 -0.10 0.02 0.02 0.00 33 8 0.03 0.01 -0.01 -0.04 -0.06 0.01 0.00 0.03 -0.02 34 8 0.01 0.01 0.02 0.00 0.00 -0.09 0.00 0.00 0.00 35 8 0.00 -0.04 0.11 0.21 -0.17 0.08 -0.01 0.03 -0.02 36 1 -0.01 -0.10 0.08 0.26 -0.33 -0.10 -0.02 0.05 0.01 37 8 -0.19 0.03 -0.20 0.07 0.04 -0.04 0.02 0.00 0.01 38 1 -0.14 -0.01 -0.26 0.05 0.00 -0.03 0.01 -0.01 0.02 39 6 0.00 0.00 -0.03 -0.01 -0.06 0.05 0.01 0.02 -0.01 40 8 -0.02 -0.04 -0.02 0.04 -0.04 0.07 -0.01 0.01 -0.02 41 8 -0.01 0.04 -0.04 -0.03 -0.06 -0.01 0.01 0.03 0.00 42 6 -0.06 -0.05 0.03 0.02 0.05 -0.09 -0.01 0.00 0.02 43 1 0.10 -0.08 0.03 0.09 -0.09 -0.22 -0.01 0.02 0.05 44 1 -0.14 -0.08 0.19 -0.01 0.11 0.02 0.00 -0.02 0.01 45 1 -0.16 0.00 -0.08 -0.02 0.20 -0.20 0.00 -0.04 0.04 46 6 0.01 0.00 0.00 0.01 0.05 0.07 0.00 -0.01 0.00 47 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.00 0.00 48 6 -0.01 0.00 0.00 -0.06 0.02 0.01 0.01 0.00 0.00 49 6 0.00 0.01 0.00 -0.05 0.04 0.00 0.00 -0.01 0.00 50 6 0.00 0.01 0.01 0.03 0.02 -0.03 0.00 -0.01 0.00 51 1 0.00 -0.01 0.00 0.06 0.08 0.11 0.00 -0.01 0.00 52 1 -0.01 0.00 0.00 -0.06 -0.01 -0.02 0.01 -0.01 0.00 53 1 -0.01 0.01 -0.01 -0.06 0.05 0.00 0.00 -0.01 0.00 54 1 -0.01 0.02 0.01 0.11 0.02 -0.04 0.00 -0.01 0.00 55 1 0.00 0.00 0.00 -0.03 -0.04 0.04 0.00 -0.01 0.00 56 8 0.01 0.00 0.00 -0.06 0.01 0.10 0.00 -0.01 0.00 57 8 0.00 -0.01 0.00 -0.06 -0.01 0.01 0.00 0.00 0.00 58 8 -0.01 0.00 -0.01 -0.08 0.08 -0.01 0.01 0.00 0.00 59 1 -0.01 0.00 -0.01 -0.07 0.11 -0.05 0.01 -0.01 0.00 60 8 -0.01 0.00 0.00 -0.07 0.09 -0.02 0.01 -0.01 0.00 61 1 -0.02 -0.01 0.00 -0.04 0.11 -0.05 0.01 -0.01 0.01 62 6 0.02 0.00 -0.01 0.00 0.04 0.05 0.00 -0.01 0.00 63 8 0.02 0.00 -0.01 -0.02 0.09 0.01 0.00 -0.01 0.00 64 8 0.03 0.00 -0.02 0.01 -0.01 0.03 -0.01 -0.01 0.00 65 6 -0.02 0.00 0.01 -0.01 0.08 -0.08 0.00 -0.01 0.00 66 1 -0.14 -0.01 -0.07 -0.14 -0.04 -0.21 0.02 0.00 0.02 67 1 -0.05 -0.01 0.14 -0.05 0.09 0.08 0.00 -0.01 -0.02 68 1 0.08 0.01 -0.03 0.15 0.15 -0.19 -0.03 -0.01 0.01 69 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 72 6 -0.01 0.00 0.00 -0.01 -0.01 -0.03 0.00 0.00 0.00 73 6 -0.01 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 74 1 -0.01 0.00 0.00 -0.04 0.01 -0.01 0.00 0.00 0.00 75 1 0.00 0.01 0.00 0.02 0.03 -0.02 0.00 0.00 0.00 76 1 -0.01 0.00 0.00 -0.01 -0.03 -0.03 0.00 0.00 0.00 77 1 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 0.00 79 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.04 -0.01 0.03 0.00 0.00 0.00 82 8 0.00 0.00 0.01 0.02 -0.01 0.02 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.03 -0.02 0.03 0.00 0.00 0.00 84 8 -0.01 0.00 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 85 1 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 86 6 -0.01 0.00 0.00 0.03 -0.02 -0.01 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 88 8 -0.01 0.00 0.00 0.08 -0.06 0.01 -0.01 0.01 0.00 89 1 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 156.3350 170.6815 173.3970 Red. masses -- 3.8119 1.2548 4.2337 Frc consts -- 0.0549 0.0215 0.0750 IR Inten -- 3.6798 0.7017 0.7785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 2 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 3 6 -0.04 0.01 0.00 0.01 0.00 0.00 0.01 0.02 0.00 4 6 -0.04 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.01 5 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 0.00 6 1 -0.04 0.04 0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 7 1 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 8 1 -0.02 0.00 0.02 0.00 0.00 0.00 0.02 -0.02 0.00 9 1 -0.01 0.02 -0.02 0.01 0.00 0.00 0.02 0.03 0.00 10 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 11 8 -0.01 0.02 -0.01 0.00 0.00 0.01 0.01 0.03 0.01 12 8 -0.07 0.00 0.02 0.01 0.00 -0.01 0.03 0.04 -0.04 13 1 -0.08 -0.02 0.02 0.00 0.01 -0.01 0.06 0.06 -0.03 14 8 -0.06 -0.01 0.01 0.01 0.00 0.00 0.03 0.01 0.00 15 1 -0.05 -0.01 0.02 0.01 0.00 0.00 0.07 -0.07 0.03 16 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 17 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 18 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 19 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.05 0.04 20 1 0.00 0.04 -0.01 0.00 -0.01 0.00 0.00 -0.12 0.08 21 1 0.02 0.02 -0.01 0.00 0.00 0.00 -0.11 -0.05 0.03 22 1 0.00 0.01 -0.01 0.00 -0.01 0.00 0.02 0.00 0.02 23 6 0.03 0.00 0.00 -0.01 0.01 0.00 -0.05 -0.03 0.03 24 6 0.06 0.01 0.01 -0.02 0.00 -0.01 0.02 -0.05 0.06 25 6 0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.03 0.01 26 6 0.02 -0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 27 6 0.00 0.00 -0.03 0.00 0.00 0.01 -0.01 0.01 0.02 28 1 -0.01 0.00 0.04 0.01 0.01 -0.01 -0.11 -0.11 0.05 29 1 0.00 -0.05 -0.03 -0.02 0.00 -0.01 0.02 -0.06 -0.02 30 1 0.03 -0.05 -0.03 0.01 0.01 -0.01 -0.02 0.03 0.03 31 1 0.00 -0.01 -0.03 0.00 0.00 0.01 -0.03 0.03 0.02 32 1 0.03 0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.07 0.05 33 8 0.09 -0.03 0.03 -0.03 0.01 -0.01 0.04 -0.07 0.08 34 8 0.10 0.08 -0.01 -0.03 -0.01 -0.01 0.02 0.00 0.07 35 8 -0.06 0.03 0.00 -0.02 0.01 -0.02 0.01 -0.01 -0.03 36 1 -0.09 0.08 0.06 -0.03 0.03 0.00 0.02 0.01 -0.02 37 8 0.04 -0.03 0.03 0.00 0.00 0.01 0.00 0.04 -0.03 38 1 0.02 -0.02 0.06 0.00 0.01 0.01 0.03 0.04 -0.06 39 6 0.03 0.00 0.00 0.00 0.00 0.01 -0.08 0.01 -0.05 40 8 0.01 -0.02 0.00 0.00 0.00 0.01 -0.10 0.10 -0.11 41 8 0.02 0.03 0.00 0.00 0.00 0.00 -0.05 -0.05 -0.03 42 6 -0.04 -0.01 0.01 0.01 0.01 -0.01 0.10 -0.07 0.04 43 1 -0.03 -0.01 0.02 0.01 0.00 -0.02 0.11 0.06 0.17 44 1 -0.05 0.02 0.05 0.01 0.02 0.00 0.12 -0.27 -0.12 45 1 -0.07 -0.02 -0.01 0.01 0.02 -0.01 0.23 -0.13 0.18 46 6 0.09 -0.02 0.06 -0.02 -0.01 -0.01 0.01 0.06 0.02 47 6 0.01 -0.08 0.02 0.00 0.01 -0.01 0.02 0.00 -0.01 48 6 0.00 -0.04 -0.05 0.00 0.01 0.00 0.02 -0.01 0.02 49 6 0.01 0.03 -0.02 0.00 -0.01 0.00 0.03 0.01 0.00 50 6 0.07 0.03 -0.01 -0.02 -0.01 0.00 0.03 0.03 0.04 51 1 0.12 -0.03 0.09 -0.03 -0.02 -0.02 0.00 0.09 -0.01 52 1 -0.02 -0.07 -0.08 0.01 0.01 0.00 -0.01 0.03 0.06 53 1 -0.05 0.05 -0.01 0.00 -0.02 0.01 0.03 0.03 -0.03 54 1 0.09 0.06 -0.01 -0.02 -0.02 0.00 0.01 0.05 0.04 55 1 0.01 -0.14 0.01 0.00 0.02 0.00 0.03 0.02 -0.01 56 8 0.01 -0.06 0.08 -0.01 0.00 -0.02 0.05 0.03 0.00 57 8 0.00 -0.05 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 58 8 0.00 0.00 -0.06 0.00 0.01 0.00 0.04 -0.08 0.05 59 1 -0.01 -0.04 -0.06 0.00 0.02 -0.01 0.03 -0.09 0.09 60 8 0.05 0.07 0.00 -0.01 -0.01 0.00 0.05 -0.03 0.01 61 1 0.11 0.10 0.01 0.00 -0.01 0.01 -0.06 -0.08 -0.02 62 6 0.09 -0.03 0.03 0.00 -0.01 -0.01 -0.01 0.08 0.03 63 8 0.14 0.01 -0.03 -0.02 -0.03 0.01 -0.05 0.10 0.02 64 8 -0.02 -0.10 0.05 0.04 0.00 -0.03 0.03 0.06 0.02 65 6 -0.19 -0.04 0.00 0.01 -0.02 0.05 0.02 0.10 -0.06 66 1 -0.53 0.01 -0.22 -0.41 -0.17 -0.29 -0.15 -0.06 -0.23 67 1 -0.28 -0.23 0.35 -0.09 0.12 0.58 -0.02 0.19 0.17 68 1 0.01 0.05 -0.12 0.55 0.01 -0.14 0.28 0.16 -0.18 69 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 70 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 71 6 0.00 0.02 -0.01 0.00 0.00 0.01 -0.02 -0.01 -0.01 72 6 -0.04 0.02 -0.03 0.02 0.00 0.01 -0.08 -0.01 -0.03 73 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 74 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 75 1 0.02 0.05 -0.03 -0.01 -0.01 0.01 0.01 0.02 -0.04 76 1 -0.06 0.03 -0.01 0.03 -0.01 0.00 -0.13 0.04 0.02 77 1 0.00 0.02 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 78 1 0.00 0.03 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 79 8 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 80 8 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 81 1 0.00 0.02 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 82 8 0.02 0.00 0.03 0.00 0.01 -0.01 0.00 -0.03 0.03 83 1 -0.01 0.03 -0.03 0.01 0.00 0.01 -0.05 0.01 -0.03 84 8 -0.06 0.01 -0.06 0.04 0.01 0.03 -0.16 -0.05 -0.13 85 1 -0.06 -0.04 -0.05 0.03 0.02 0.04 -0.11 -0.08 -0.18 86 6 -0.03 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 87 8 -0.01 -0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 0.00 88 8 -0.06 0.04 -0.01 0.01 0.00 0.00 -0.02 0.00 -0.01 89 1 0.00 -0.03 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 177.6061 184.4109 186.8427 Red. masses -- 4.4732 4.1380 4.5902 Frc consts -- 0.0831 0.0829 0.0944 IR Inten -- 5.3591 10.3439 5.9607 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.08 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.02 0.01 0.01 0.11 -0.03 -0.01 -0.07 0.00 3 6 0.02 0.02 0.00 -0.04 0.09 0.00 -0.01 -0.07 0.00 4 6 0.03 0.01 0.01 -0.03 0.00 0.04 -0.02 -0.02 -0.02 5 6 0.02 -0.01 0.00 0.04 -0.06 0.02 -0.04 0.03 0.00 6 1 0.01 -0.02 -0.02 -0.08 0.09 -0.01 0.02 -0.02 0.03 7 1 0.01 0.00 0.01 -0.09 -0.04 0.07 0.04 0.02 -0.03 8 1 0.02 -0.02 -0.01 0.04 -0.12 0.03 -0.03 0.06 0.01 9 1 0.01 0.03 0.00 -0.03 0.12 -0.03 0.03 -0.09 0.02 10 8 0.02 0.00 0.00 0.07 0.06 -0.01 -0.04 -0.02 0.00 11 8 0.01 0.02 0.02 0.02 0.07 -0.08 0.00 -0.03 0.02 12 8 0.05 0.05 -0.06 -0.08 0.14 -0.04 -0.03 -0.13 0.09 13 1 0.07 0.09 -0.04 -0.04 0.13 -0.02 -0.04 -0.20 0.07 14 8 0.06 0.01 0.00 -0.02 0.01 0.03 -0.08 -0.02 0.00 15 1 0.12 -0.11 0.04 0.19 -0.38 0.24 -0.29 0.39 -0.18 16 6 0.01 -0.02 0.00 0.03 -0.02 -0.01 -0.02 0.04 0.00 17 8 0.01 -0.02 0.03 -0.01 -0.02 0.06 -0.01 0.03 -0.05 18 8 0.01 -0.01 -0.01 -0.03 -0.01 -0.08 -0.01 0.02 0.03 19 6 -0.02 -0.06 0.05 -0.09 -0.10 0.09 0.05 0.11 -0.08 20 1 0.01 -0.14 0.09 -0.02 -0.29 0.19 0.00 0.24 -0.16 21 1 -0.11 -0.06 0.04 -0.32 -0.11 0.04 0.21 0.11 -0.07 22 1 0.02 -0.01 0.02 0.00 0.03 0.03 -0.02 0.03 -0.04 23 6 -0.06 -0.03 0.04 0.03 -0.01 -0.02 0.04 -0.01 0.00 24 6 -0.02 -0.03 0.01 0.04 -0.01 0.03 0.06 -0.01 0.03 25 6 0.00 -0.02 0.00 0.01 -0.01 0.00 0.05 0.00 -0.02 26 6 -0.01 0.01 0.01 0.00 -0.02 -0.02 0.05 0.00 -0.02 27 6 -0.02 0.01 0.03 0.00 0.01 -0.08 0.03 0.00 0.00 28 1 -0.10 -0.10 0.04 -0.01 0.03 0.03 0.00 -0.04 0.02 29 1 0.00 -0.01 0.00 0.02 -0.02 -0.02 0.06 -0.01 -0.03 30 1 -0.02 0.03 0.03 -0.01 -0.05 -0.03 0.06 -0.02 -0.03 31 1 -0.04 0.04 0.04 -0.03 0.00 -0.11 0.06 0.01 0.02 32 1 -0.05 -0.06 -0.02 0.06 0.00 0.04 0.09 -0.03 0.04 33 8 0.00 -0.06 0.06 0.09 -0.04 0.00 0.09 -0.03 0.03 34 8 0.02 0.04 -0.01 0.01 0.01 0.06 0.03 0.02 0.07 35 8 0.02 -0.04 -0.01 -0.01 0.00 0.01 0.07 -0.01 -0.02 36 1 0.04 -0.07 -0.06 -0.02 0.01 0.03 0.07 -0.01 -0.03 37 8 0.00 0.05 -0.03 0.00 -0.04 0.00 0.08 0.01 0.01 38 1 0.02 0.04 -0.06 0.04 0.02 -0.01 0.03 -0.03 0.05 39 6 -0.10 0.01 -0.03 0.06 -0.05 0.02 0.02 0.01 -0.03 40 8 -0.10 0.11 -0.09 0.07 -0.11 0.05 -0.01 0.01 -0.04 41 8 -0.07 -0.05 -0.03 0.05 -0.02 0.01 0.02 0.02 -0.02 42 6 0.12 -0.05 0.03 -0.08 0.01 -0.05 -0.02 -0.03 0.03 43 1 0.14 0.05 0.13 -0.11 -0.07 -0.14 -0.01 0.02 0.08 44 1 0.13 -0.25 -0.12 -0.08 0.16 0.04 -0.02 -0.05 0.03 45 1 0.24 -0.08 0.15 -0.15 0.03 -0.13 -0.03 -0.07 0.04 46 6 0.02 -0.04 -0.03 -0.01 0.00 -0.03 0.00 0.00 -0.05 47 6 -0.03 0.01 0.02 0.00 0.04 0.01 0.00 0.06 0.04 48 6 -0.04 0.03 0.00 0.00 0.04 0.03 0.00 0.07 0.06 49 6 -0.05 0.01 0.02 -0.01 -0.01 0.04 -0.01 -0.01 0.06 50 6 -0.01 0.00 0.00 -0.01 0.00 0.04 -0.01 -0.01 0.05 51 1 0.00 -0.10 -0.01 -0.03 -0.01 -0.05 -0.03 -0.02 -0.07 52 1 0.02 -0.01 -0.06 0.05 0.02 0.01 0.09 0.03 0.01 53 1 -0.03 0.00 0.01 0.04 -0.01 0.01 0.07 -0.02 0.02 54 1 -0.03 -0.01 0.00 -0.06 -0.02 0.05 -0.06 -0.04 0.07 55 1 -0.04 0.02 0.02 -0.01 0.08 0.01 -0.02 0.13 0.04 56 8 0.00 0.01 -0.02 0.04 0.04 -0.05 0.06 0.06 -0.06 57 8 -0.02 -0.01 0.03 0.00 -0.01 0.02 0.00 -0.03 0.05 58 8 -0.09 0.14 -0.06 -0.03 0.09 0.00 -0.04 0.19 0.01 59 1 -0.07 0.16 -0.13 -0.01 0.13 -0.03 -0.01 0.25 -0.05 60 8 -0.10 0.02 -0.01 -0.08 -0.07 0.01 -0.13 -0.09 0.01 61 1 -0.04 0.05 -0.01 -0.03 -0.05 0.05 -0.05 -0.05 0.07 62 6 0.06 -0.05 -0.06 -0.02 0.00 -0.03 -0.02 0.00 -0.05 63 8 0.14 -0.08 -0.05 -0.02 -0.03 -0.01 -0.02 -0.04 -0.01 64 8 0.00 -0.04 -0.03 0.00 0.03 -0.03 -0.01 0.03 -0.04 65 6 -0.09 -0.09 0.10 0.03 -0.01 0.04 0.03 -0.02 0.06 66 1 -0.07 0.14 0.19 0.03 -0.01 0.03 0.00 -0.01 0.05 67 1 -0.09 -0.25 0.03 0.03 0.05 0.06 0.02 0.05 0.13 68 1 -0.27 -0.15 0.20 0.07 -0.04 0.05 0.11 -0.07 0.08 69 6 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 70 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 71 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 72 6 0.04 0.01 0.01 -0.02 0.00 0.00 -0.03 0.00 -0.01 73 6 0.00 0.01 0.01 0.01 -0.01 0.01 0.02 -0.01 0.02 74 1 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.03 -0.01 -0.03 75 1 0.00 0.01 0.02 0.00 0.00 -0.01 0.01 0.00 -0.02 76 1 0.08 -0.03 -0.02 -0.03 0.02 0.01 -0.07 0.05 0.02 77 1 0.01 0.03 0.03 0.02 -0.01 0.01 0.05 -0.01 0.04 78 1 0.00 0.02 -0.01 0.00 0.01 -0.01 0.01 0.02 -0.03 79 8 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 80 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 81 1 0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 0.02 0.02 82 8 0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 83 1 0.03 0.00 0.02 -0.02 0.00 -0.01 -0.03 0.01 -0.02 84 8 0.10 0.05 0.07 -0.04 -0.02 -0.04 -0.09 -0.03 -0.08 85 1 0.07 0.08 0.10 -0.02 0.00 -0.07 -0.04 -0.02 -0.14 86 6 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 87 8 0.01 0.00 0.01 0.00 -0.02 0.00 0.00 -0.03 -0.01 88 8 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.02 89 1 0.01 0.01 0.01 0.00 -0.02 -0.01 0.01 -0.04 -0.02 37 38 39 A A A Frequencies -- 197.5411 209.2360 212.0927 Red. masses -- 6.3478 1.5180 3.1727 Frc consts -- 0.1459 0.0392 0.0841 IR Inten -- 0.7814 117.0567 17.8429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.02 0.01 0.01 0.01 0.00 0.00 2 6 -0.01 -0.01 0.01 0.01 0.02 -0.01 0.00 0.02 -0.01 3 6 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 0.03 -0.01 4 6 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.02 0.01 0.02 0.01 0.02 0.02 6 1 0.02 -0.04 -0.02 -0.01 0.01 -0.01 -0.02 0.02 -0.01 7 1 0.01 0.01 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 -0.03 8 1 -0.01 0.03 -0.02 0.02 0.00 0.02 0.01 0.00 0.02 9 1 -0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.03 -0.01 10 8 -0.02 -0.03 0.00 0.02 0.01 0.00 0.01 0.01 -0.01 11 8 -0.02 0.00 0.04 0.01 0.03 -0.01 0.00 0.01 -0.02 12 8 0.07 0.03 -0.05 -0.03 0.02 -0.02 -0.02 0.05 -0.03 13 1 0.03 0.10 -0.06 0.00 0.00 -0.01 0.02 0.03 -0.01 14 8 0.07 0.02 -0.02 0.04 -0.05 0.02 0.06 -0.04 0.02 15 1 0.13 -0.11 0.01 -0.39 0.75 -0.44 -0.28 0.59 -0.37 16 6 0.00 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 17 8 0.02 -0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.01 18 8 0.02 -0.01 0.03 0.00 -0.01 -0.01 0.01 -0.01 0.00 19 6 0.01 -0.03 0.02 -0.01 -0.03 0.03 -0.01 -0.05 0.04 20 1 0.02 -0.04 0.02 0.00 -0.05 0.04 0.00 -0.07 0.05 21 1 0.00 -0.02 0.03 -0.02 -0.03 0.04 -0.03 -0.04 0.05 22 1 0.02 -0.03 0.01 0.00 -0.04 0.02 0.01 -0.05 0.03 23 6 -0.03 0.04 -0.03 -0.01 0.00 -0.01 -0.01 0.00 0.02 24 6 -0.08 0.02 -0.06 -0.01 -0.01 0.01 -0.01 0.01 -0.02 25 6 -0.05 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.02 26 6 -0.03 0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 27 6 -0.02 0.00 0.03 0.00 0.01 -0.01 -0.02 0.00 0.00 28 1 0.06 0.08 -0.09 -0.01 0.01 -0.01 -0.02 0.00 0.03 29 1 -0.06 0.03 0.01 0.00 0.00 -0.01 -0.02 -0.01 0.02 30 1 -0.02 0.03 0.01 0.00 0.00 0.00 -0.04 -0.01 0.02 31 1 0.00 -0.01 0.03 -0.01 0.01 -0.02 -0.03 -0.01 -0.02 32 1 -0.06 0.04 -0.05 0.02 -0.01 0.02 -0.07 0.02 -0.05 33 8 -0.17 0.09 -0.09 -0.01 0.00 -0.01 0.01 -0.01 0.02 34 8 -0.09 -0.07 -0.07 -0.03 -0.02 0.03 0.06 0.05 -0.08 35 8 -0.05 0.01 0.00 0.00 0.00 -0.01 -0.04 0.01 0.03 36 1 -0.09 0.02 0.05 -0.02 0.00 0.02 0.01 0.01 -0.03 37 8 -0.04 0.00 0.01 0.00 0.00 0.00 -0.04 -0.02 0.00 38 1 -0.04 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 -0.03 39 6 -0.01 0.00 0.03 0.00 -0.02 0.00 -0.01 0.01 0.00 40 8 0.02 -0.01 0.06 0.01 -0.02 0.01 -0.01 0.02 0.00 41 8 -0.01 -0.01 0.03 0.00 -0.02 0.00 -0.01 0.01 0.00 42 6 0.01 0.04 -0.02 -0.01 0.00 -0.02 0.02 0.01 0.01 43 1 -0.01 -0.01 -0.08 -0.02 -0.02 -0.04 0.02 0.02 0.02 44 1 0.01 0.09 -0.01 0.00 0.03 -0.01 0.02 -0.02 0.00 45 1 0.01 0.09 -0.05 -0.01 0.01 -0.03 0.03 0.01 0.02 46 6 -0.01 0.00 0.02 -0.02 0.01 0.01 0.04 -0.03 -0.01 47 6 -0.02 0.05 0.11 0.00 0.01 -0.02 0.00 -0.03 0.04 48 6 0.06 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.05 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.03 50 6 -0.01 -0.01 -0.02 -0.02 0.01 0.02 0.04 -0.01 -0.06 51 1 -0.01 -0.05 0.06 -0.03 -0.01 0.00 0.06 0.01 -0.01 52 1 0.06 0.02 0.01 0.00 0.01 0.02 -0.01 -0.03 -0.05 53 1 0.08 -0.03 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 54 1 0.04 -0.04 -0.03 -0.02 0.01 0.02 0.06 0.00 -0.07 55 1 -0.03 0.08 0.11 0.01 0.01 -0.01 -0.04 -0.03 0.04 56 8 -0.05 0.03 0.04 -0.01 0.01 0.00 0.02 -0.03 0.00 57 8 -0.01 0.01 0.11 -0.01 0.02 -0.03 0.01 -0.06 0.09 58 8 0.18 0.18 0.09 -0.01 -0.03 0.00 0.04 0.07 -0.01 59 1 0.18 0.23 0.16 -0.01 -0.03 0.00 0.03 0.06 0.01 60 8 0.05 0.01 0.01 0.02 -0.04 0.02 -0.02 0.10 -0.05 61 1 -0.03 -0.02 -0.03 -0.04 -0.06 0.02 0.05 0.14 -0.09 62 6 0.06 -0.01 -0.02 0.03 0.02 -0.01 -0.06 -0.05 0.03 63 8 0.13 0.00 -0.04 0.06 0.03 -0.02 -0.15 -0.07 0.06 64 8 0.05 -0.02 -0.02 0.03 0.02 -0.01 -0.07 -0.06 0.03 65 6 -0.08 -0.02 0.05 -0.04 0.02 0.01 0.10 -0.05 -0.04 66 1 -0.12 0.14 0.08 -0.07 0.09 0.02 0.17 -0.22 -0.05 67 1 -0.10 -0.18 0.04 -0.05 -0.06 0.02 0.12 0.13 -0.07 68 1 -0.19 -0.04 0.10 -0.09 0.01 0.03 0.19 -0.03 -0.08 69 6 0.04 -0.03 -0.03 -0.02 0.00 0.00 0.04 0.01 0.00 70 6 0.02 0.00 -0.02 -0.01 0.00 0.00 0.02 0.01 -0.01 71 6 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 72 6 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 73 6 0.05 -0.02 0.05 -0.02 0.00 -0.02 0.04 -0.01 0.05 74 1 0.08 -0.03 -0.06 -0.03 0.00 0.01 0.07 0.00 -0.02 75 1 0.01 -0.03 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 76 1 -0.12 0.11 0.06 0.00 -0.01 0.00 0.00 0.03 0.01 77 1 0.11 -0.03 0.07 -0.03 0.00 -0.02 0.09 0.01 0.07 78 1 0.03 0.01 -0.05 -0.01 0.00 0.00 0.02 0.01 -0.01 79 8 0.03 -0.03 -0.06 -0.01 0.00 0.01 0.03 0.01 -0.02 80 8 0.02 0.04 0.01 0.00 -0.01 0.01 0.00 0.03 -0.01 81 1 -0.03 0.04 0.02 0.00 -0.01 0.00 -0.01 0.03 -0.01 82 8 -0.01 -0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.01 83 1 -0.10 0.05 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 84 8 -0.18 -0.11 -0.16 0.01 0.01 0.01 -0.01 -0.01 -0.03 85 1 -0.10 -0.14 -0.26 0.00 0.02 0.01 0.00 -0.04 -0.03 86 6 0.02 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.02 0.00 87 8 0.01 -0.06 -0.04 0.00 0.01 0.00 -0.01 -0.02 0.00 88 8 0.03 -0.04 0.00 0.01 -0.02 0.00 -0.03 0.05 0.00 89 1 0.01 -0.06 -0.07 -0.01 0.02 0.01 0.02 -0.04 -0.02 40 41 42 A A A Frequencies -- 217.8478 224.7014 231.0587 Red. masses -- 8.2990 7.3640 7.8441 Frc consts -- 0.2321 0.2191 0.2467 IR Inten -- 7.4730 4.2932 7.4687 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.00 0.19 0.04 0.02 -0.09 -0.02 -0.01 2 6 0.02 0.01 -0.02 0.06 -0.01 -0.05 -0.03 0.02 0.02 3 6 -0.01 0.00 0.00 0.01 -0.04 -0.02 -0.02 0.03 0.01 4 6 -0.01 -0.02 0.01 0.01 -0.06 0.01 -0.02 0.03 0.00 5 6 0.04 -0.03 0.01 0.13 -0.08 0.01 -0.06 0.04 0.00 6 1 -0.01 0.05 0.01 0.01 0.07 0.02 -0.02 -0.01 0.00 7 1 -0.01 -0.02 0.04 0.02 -0.04 0.09 -0.03 0.02 -0.04 8 1 0.04 -0.07 0.02 0.14 -0.18 0.04 -0.07 0.08 -0.01 9 1 0.00 -0.01 0.01 0.00 -0.07 0.06 -0.01 0.05 -0.04 10 8 0.07 0.05 0.00 0.19 0.14 0.02 -0.09 -0.06 -0.02 11 8 0.03 -0.02 -0.06 0.06 -0.05 -0.17 -0.02 0.01 0.06 12 8 -0.05 -0.03 0.06 -0.05 -0.13 0.13 -0.02 0.08 -0.06 13 1 -0.03 -0.10 0.05 -0.06 -0.27 0.10 0.02 0.12 -0.03 14 8 -0.08 -0.01 0.02 -0.16 -0.03 0.05 0.06 0.01 -0.01 15 1 -0.07 -0.01 0.07 -0.17 0.04 0.14 0.03 0.04 -0.09 16 6 0.02 0.02 -0.01 0.06 0.04 -0.04 -0.03 -0.02 0.01 17 8 -0.02 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 18 8 -0.03 0.02 -0.06 -0.06 0.05 -0.17 0.02 -0.02 0.07 19 6 -0.02 0.02 -0.01 -0.05 0.03 -0.04 0.02 -0.02 0.02 20 1 -0.02 0.02 -0.02 -0.05 0.04 -0.05 0.02 -0.03 0.04 21 1 -0.02 0.01 -0.03 -0.04 0.02 -0.07 0.00 -0.01 0.04 22 1 -0.03 0.03 -0.01 -0.08 0.06 -0.02 0.03 -0.03 0.01 23 6 0.02 -0.01 0.04 -0.03 0.00 0.05 0.04 -0.02 0.02 24 6 0.04 -0.01 0.04 -0.07 -0.01 -0.03 0.06 0.00 0.02 25 6 0.00 -0.02 0.02 -0.04 0.01 0.00 0.02 -0.02 0.01 26 6 -0.01 -0.01 0.01 -0.03 0.00 0.00 0.02 -0.01 0.00 27 6 0.00 0.00 -0.01 -0.02 0.03 -0.03 0.02 -0.02 0.02 28 1 -0.03 -0.03 0.07 -0.03 0.00 0.04 0.00 -0.04 0.06 29 1 0.00 -0.06 -0.01 -0.03 0.05 0.01 0.02 -0.04 0.00 30 1 -0.02 -0.02 0.02 -0.01 -0.04 -0.04 0.00 0.01 0.03 31 1 -0.03 0.01 -0.03 -0.08 0.07 -0.06 0.03 -0.04 0.02 32 1 0.01 -0.01 0.03 -0.09 -0.02 -0.05 0.01 0.01 0.00 33 8 0.08 -0.05 0.06 -0.06 -0.03 0.01 0.12 -0.05 0.06 34 8 0.07 0.00 0.00 -0.03 0.01 -0.05 0.10 0.07 -0.01 35 8 -0.05 0.03 0.00 0.01 -0.03 0.00 -0.02 0.01 0.02 36 1 -0.05 0.08 0.04 0.02 -0.08 -0.05 0.00 0.04 0.02 37 8 -0.01 -0.01 0.01 -0.01 -0.03 0.09 0.00 0.01 -0.05 38 1 -0.01 0.00 0.02 -0.04 0.02 0.14 0.03 -0.02 -0.08 39 6 -0.01 0.03 0.00 -0.08 0.04 0.05 0.05 0.00 -0.03 40 8 -0.02 0.06 -0.03 -0.06 0.10 0.04 0.01 -0.01 -0.05 41 8 -0.01 0.04 0.00 -0.08 0.03 0.04 0.04 0.02 -0.04 42 6 0.03 0.01 0.03 0.10 0.05 0.01 -0.04 -0.03 0.03 43 1 0.05 0.05 0.08 0.14 0.04 0.00 -0.03 0.02 0.08 44 1 0.02 -0.06 0.01 0.11 -0.06 -0.06 -0.05 -0.03 0.05 45 1 0.05 -0.01 0.06 0.19 0.12 0.06 -0.08 -0.09 0.02 46 6 -0.01 -0.01 -0.03 -0.03 -0.01 0.02 -0.02 -0.02 0.02 47 6 -0.11 0.05 0.05 0.03 0.02 -0.01 0.01 0.09 -0.03 48 6 0.03 0.01 -0.01 0.01 0.02 0.01 0.03 0.04 0.03 49 6 0.04 -0.01 -0.05 -0.01 0.01 0.00 0.01 0.01 0.02 50 6 0.03 -0.03 -0.06 -0.02 0.00 -0.02 0.02 -0.02 -0.03 51 1 0.06 0.00 0.04 0.00 -0.02 0.06 0.09 -0.01 0.13 52 1 0.01 0.01 -0.01 0.00 0.02 0.01 0.06 0.06 0.05 53 1 -0.02 -0.02 0.02 0.01 -0.01 0.02 0.03 -0.02 0.05 54 1 -0.01 -0.01 -0.05 0.00 -0.01 -0.03 0.00 -0.03 -0.03 55 1 -0.13 0.05 0.05 0.09 -0.01 0.00 0.19 0.04 -0.02 56 8 -0.14 0.03 0.02 -0.08 -0.02 0.05 -0.22 0.01 0.09 57 8 -0.12 0.06 0.05 0.03 0.11 -0.07 0.00 0.33 -0.21 58 8 0.20 0.05 0.07 0.00 0.00 0.00 0.01 0.02 0.02 59 1 0.18 0.05 0.19 0.01 0.02 0.00 0.03 0.07 0.00 60 8 0.17 0.07 0.01 -0.03 0.03 -0.01 -0.05 0.06 -0.01 61 1 0.12 0.05 -0.03 0.05 0.07 0.00 0.24 0.20 0.08 62 6 -0.04 -0.03 -0.04 0.01 -0.02 0.01 -0.03 -0.04 -0.02 63 8 -0.05 -0.06 -0.01 0.03 -0.01 0.00 -0.03 -0.06 0.00 64 8 -0.03 -0.01 -0.04 0.01 -0.03 0.01 -0.03 -0.05 -0.02 65 6 0.04 -0.03 0.05 -0.01 -0.02 0.00 0.03 -0.05 0.04 66 1 0.06 -0.04 0.06 -0.02 0.00 0.01 0.05 -0.04 0.06 67 1 0.05 0.06 0.06 -0.01 -0.05 0.00 0.04 0.01 0.04 68 1 0.09 -0.09 0.08 -0.03 -0.01 0.01 0.05 -0.09 0.07 69 6 -0.16 -0.05 -0.05 0.07 0.01 0.00 0.01 -0.01 -0.02 70 6 -0.08 0.03 -0.04 0.05 -0.03 0.03 0.02 -0.05 0.05 71 6 -0.03 0.05 -0.02 0.02 -0.04 0.02 0.00 -0.02 0.03 72 6 -0.02 0.04 -0.02 0.02 -0.03 0.03 0.01 -0.02 0.05 73 6 -0.11 0.03 0.01 0.05 -0.01 -0.03 0.01 0.02 -0.11 74 1 -0.14 -0.04 -0.05 0.03 0.00 0.02 -0.09 -0.02 0.04 75 1 -0.03 0.10 0.01 0.01 -0.09 0.01 -0.01 -0.10 0.02 76 1 0.01 0.00 -0.04 -0.02 0.01 0.06 -0.04 0.00 0.09 77 1 -0.10 0.08 0.03 0.02 -0.07 -0.07 -0.11 -0.09 -0.21 78 1 -0.08 0.12 -0.12 0.04 -0.08 0.07 0.01 -0.08 0.10 79 8 -0.17 -0.07 -0.07 0.09 0.01 0.04 0.05 -0.01 0.06 80 8 0.04 -0.01 0.08 -0.01 -0.02 -0.03 0.00 -0.08 -0.01 81 1 0.09 -0.09 0.17 -0.04 0.03 -0.09 -0.02 -0.03 -0.08 82 8 0.02 0.01 0.01 -0.02 0.00 -0.04 -0.03 0.02 -0.09 83 1 0.12 -0.07 0.16 -0.08 0.08 -0.16 -0.07 0.13 -0.20 84 8 0.05 0.15 0.00 -0.07 -0.15 0.01 -0.11 -0.20 0.04 85 1 0.01 0.14 0.04 -0.03 -0.14 -0.04 -0.05 -0.16 -0.02 86 6 -0.01 -0.11 -0.05 0.03 0.03 0.01 0.05 -0.01 0.00 87 8 0.06 0.02 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.03 88 8 0.16 -0.29 -0.07 -0.01 0.09 0.05 0.07 -0.02 0.06 89 1 -0.08 0.12 0.03 0.04 -0.05 -0.04 0.02 -0.01 -0.04 43 44 45 A A A Frequencies -- 249.0848 270.2676 275.9674 Red. masses -- 6.6243 5.2169 4.8494 Frc consts -- 0.2422 0.2245 0.2176 IR Inten -- 7.4011 0.3005 12.6971 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 0.00 2 6 0.13 0.03 0.06 0.00 -0.02 -0.03 0.01 0.00 0.01 3 6 0.03 -0.03 0.02 0.00 -0.03 -0.01 0.00 0.00 0.00 4 6 0.03 -0.02 -0.01 0.00 -0.02 0.02 0.00 0.00 0.00 5 6 0.07 0.01 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 6 1 0.08 0.01 0.04 -0.03 -0.01 -0.02 0.01 0.00 0.00 7 1 0.09 0.02 0.04 -0.01 -0.02 0.03 0.01 0.00 0.00 8 1 0.09 0.03 0.05 0.00 -0.08 -0.01 0.01 0.00 0.00 9 1 0.28 0.02 0.00 0.03 -0.06 0.01 0.02 0.00 0.00 10 8 0.07 -0.06 0.01 0.02 0.04 0.00 0.01 0.00 0.00 11 8 0.10 0.20 0.24 -0.03 0.08 -0.03 0.00 0.01 0.02 12 8 -0.12 -0.01 0.06 0.13 -0.10 0.01 -0.01 0.00 0.00 13 1 -0.13 -0.07 0.04 0.38 -0.23 0.10 -0.01 0.00 0.00 14 8 -0.14 0.03 0.02 0.01 -0.02 0.02 -0.01 0.00 0.00 15 1 -0.12 0.04 0.14 0.02 -0.04 0.02 -0.01 0.01 0.01 16 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 18 8 -0.01 0.06 -0.09 -0.01 0.01 -0.02 0.00 0.00 -0.01 19 6 0.01 0.05 -0.05 -0.01 0.03 -0.01 0.00 0.00 0.00 20 1 0.00 0.08 -0.07 -0.01 0.03 -0.01 0.00 0.00 -0.01 21 1 0.05 0.04 -0.05 0.00 0.01 -0.04 0.00 0.00 0.00 22 1 -0.01 0.04 -0.04 -0.02 0.05 -0.01 0.00 0.00 0.00 23 6 0.01 -0.06 0.00 -0.09 -0.01 -0.02 -0.01 0.01 -0.01 24 6 -0.03 0.01 0.03 0.02 0.03 0.04 0.00 -0.01 -0.02 25 6 -0.01 0.01 0.06 0.02 0.04 0.03 0.00 -0.02 0.00 26 6 0.01 0.05 0.11 0.03 0.03 -0.03 0.00 -0.01 0.00 27 6 0.10 -0.03 0.13 -0.06 0.05 -0.03 0.00 -0.01 0.01 28 1 0.05 -0.11 -0.06 -0.11 -0.01 0.00 0.02 0.01 -0.03 29 1 -0.05 -0.03 0.08 0.04 0.02 0.00 -0.01 -0.02 0.00 30 1 -0.05 0.26 0.23 0.01 -0.04 -0.04 -0.01 0.00 0.01 31 1 0.10 -0.05 0.12 -0.09 0.09 -0.02 0.01 -0.02 0.00 32 1 -0.06 0.03 0.03 0.01 -0.01 0.02 -0.01 0.00 -0.02 33 8 -0.04 0.01 0.01 -0.04 0.04 0.03 -0.03 0.02 -0.03 34 8 -0.01 0.00 -0.01 0.02 0.02 0.01 0.01 -0.02 -0.04 35 8 0.00 0.05 -0.03 -0.14 0.10 0.17 -0.03 0.00 0.01 36 1 0.05 0.09 -0.06 -0.26 0.19 0.37 -0.03 0.01 0.03 37 8 -0.20 0.03 -0.17 0.21 0.21 -0.03 -0.03 -0.02 -0.02 38 1 -0.16 -0.20 -0.29 0.22 0.27 -0.02 -0.02 -0.05 -0.03 39 6 0.01 -0.09 -0.05 -0.05 -0.09 -0.03 -0.02 0.01 0.02 40 8 0.00 -0.11 -0.06 -0.02 -0.13 0.01 -0.01 0.01 0.02 41 8 0.02 -0.12 -0.06 -0.03 -0.16 -0.04 -0.02 0.02 0.03 42 6 -0.06 -0.10 -0.05 -0.04 -0.09 -0.08 0.02 0.01 -0.01 43 1 -0.07 -0.10 -0.05 -0.07 -0.14 -0.14 0.03 -0.01 -0.03 44 1 -0.06 -0.06 -0.03 -0.03 -0.03 -0.08 0.03 0.00 -0.02 45 1 -0.08 -0.12 -0.07 -0.04 -0.05 -0.09 0.04 0.04 0.00 46 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.01 -0.01 47 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.07 -0.01 -0.01 48 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 0.02 49 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.01 0.03 50 6 -0.01 0.01 -0.02 0.01 0.01 -0.01 0.03 -0.02 0.00 51 1 0.00 -0.01 0.01 0.01 0.00 0.00 0.02 0.01 -0.05 52 1 -0.03 -0.01 -0.01 -0.01 0.01 0.00 0.05 -0.01 0.01 53 1 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.05 -0.02 0.02 54 1 -0.01 0.02 -0.02 -0.01 0.03 -0.01 0.05 -0.04 0.00 55 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 56 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.10 -0.01 -0.04 57 8 -0.01 -0.01 0.02 0.00 0.01 -0.01 0.07 -0.01 0.02 58 8 0.02 0.00 0.00 0.01 0.00 0.00 -0.09 -0.01 -0.04 59 1 0.01 0.00 0.02 0.01 0.00 0.01 -0.10 -0.11 -0.12 60 8 0.01 0.05 -0.02 0.00 0.04 -0.02 -0.06 -0.02 -0.01 61 1 0.00 0.04 -0.04 -0.05 0.02 -0.07 -0.04 -0.01 -0.02 62 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.00 0.04 63 8 0.01 -0.01 0.00 -0.02 -0.02 0.01 0.00 0.01 0.04 64 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.02 0.05 65 6 -0.01 -0.01 0.01 0.02 -0.02 -0.01 0.00 -0.02 -0.05 66 1 -0.03 -0.01 -0.01 0.06 -0.04 0.01 0.00 -0.08 -0.08 67 1 -0.01 -0.01 0.03 0.03 0.00 -0.05 0.00 -0.04 -0.07 68 1 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.05 -0.10 69 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.01 70 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.06 0.05 71 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.02 0.17 0.04 72 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.11 0.05 73 6 0.01 0.00 0.01 0.00 0.00 0.00 0.05 0.06 0.03 74 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 75 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.15 0.06 76 1 0.01 0.00 0.00 0.00 0.01 0.01 -0.03 0.14 0.08 77 1 0.02 0.00 0.01 0.00 0.00 0.00 0.02 0.13 0.05 78 1 0.01 -0.01 0.00 0.00 0.01 0.00 -0.11 0.13 0.05 79 8 0.02 0.00 0.00 0.00 0.00 0.00 -0.08 -0.03 -0.02 80 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.04 -0.04 0.07 81 1 -0.01 0.01 -0.01 0.01 0.00 0.00 0.05 -0.01 0.01 82 8 0.00 -0.01 0.00 0.01 0.01 -0.01 0.10 0.18 -0.17 83 1 -0.01 0.00 -0.02 0.01 0.03 -0.02 0.03 0.49 -0.49 84 8 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.11 -0.11 0.09 85 1 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.06 -0.09 0.03 86 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.05 -0.08 -0.02 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 88 8 0.00 0.02 0.01 0.00 -0.01 0.00 0.01 -0.15 -0.07 89 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.01 0.01 46 47 48 A A A Frequencies -- 282.2556 286.8292 291.2009 Red. masses -- 6.1174 4.2422 3.9126 Frc consts -- 0.2871 0.2056 0.1955 IR Inten -- 11.8730 20.8543 1.7511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.01 -0.05 0.09 -0.04 2 6 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.03 3 6 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.03 0.00 -0.04 4 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.06 -0.09 5 6 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 0.14 -0.05 6 1 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 0.11 0.05 0.00 7 1 -0.02 0.00 0.00 -0.01 -0.01 0.01 0.06 0.08 -0.17 8 1 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.04 0.12 -0.11 9 1 -0.04 -0.01 0.00 -0.02 -0.02 0.00 -0.03 -0.04 0.10 10 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.16 0.05 11 8 -0.01 -0.03 -0.05 -0.02 0.00 -0.04 0.01 -0.07 0.02 12 8 0.02 -0.01 -0.01 0.04 -0.02 -0.01 -0.05 -0.05 0.07 13 1 -0.06 0.05 -0.03 -0.09 0.06 -0.05 -0.01 -0.18 0.06 14 8 0.02 0.00 -0.01 0.03 0.01 -0.01 -0.08 -0.04 0.00 15 1 0.03 -0.01 -0.02 0.03 -0.01 -0.03 -0.05 -0.07 0.14 16 6 -0.01 0.00 0.01 0.00 0.00 0.02 0.01 -0.01 -0.07 17 8 0.00 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 -0.08 18 8 -0.01 -0.01 0.02 -0.01 -0.01 0.02 0.08 -0.03 0.01 19 6 0.00 0.00 0.01 -0.01 0.02 0.00 0.02 -0.21 0.12 20 1 0.00 -0.01 0.01 -0.01 0.02 0.00 0.07 -0.33 0.17 21 1 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.10 -0.13 0.29 22 1 0.00 0.01 0.00 -0.01 0.03 0.00 0.12 -0.32 0.06 23 6 -0.01 -0.01 0.02 -0.03 0.00 0.00 0.02 -0.01 0.03 24 6 -0.04 0.03 0.04 -0.05 0.05 0.02 0.00 -0.01 0.01 25 6 -0.01 0.08 0.00 -0.01 0.09 0.00 0.00 -0.02 0.01 26 6 -0.01 0.06 0.00 -0.02 0.07 0.00 0.01 0.00 0.01 27 6 -0.01 0.03 -0.02 -0.02 0.04 -0.03 0.01 -0.03 0.04 28 1 -0.05 -0.02 0.05 -0.05 0.00 0.02 0.04 -0.02 0.01 29 1 0.01 0.12 0.01 0.01 0.14 0.01 -0.01 -0.03 0.01 30 1 0.01 0.03 -0.03 0.00 0.04 -0.03 0.01 0.01 0.02 31 1 -0.02 0.07 0.00 -0.02 0.08 -0.01 0.01 -0.03 0.05 32 1 -0.02 0.01 0.04 -0.05 0.03 0.01 0.00 -0.01 0.00 33 8 0.04 -0.01 0.06 0.00 0.01 0.03 -0.01 0.00 0.02 34 8 -0.04 0.08 0.08 -0.03 0.10 0.04 -0.01 -0.02 0.00 35 8 0.14 0.00 -0.07 0.14 0.01 -0.07 -0.02 0.00 0.01 36 1 0.22 -0.09 -0.24 0.24 -0.09 -0.26 -0.04 0.02 0.05 37 8 -0.01 0.02 0.09 -0.05 -0.01 0.09 0.05 0.06 -0.02 38 1 -0.03 0.06 0.12 -0.07 0.02 0.12 0.03 0.03 -0.01 39 6 0.03 -0.03 -0.04 -0.01 -0.04 -0.03 0.04 0.00 -0.02 40 8 0.02 -0.04 -0.04 0.01 -0.06 -0.02 0.02 0.01 -0.04 41 8 0.03 -0.06 -0.07 0.00 -0.08 -0.04 0.03 0.00 -0.05 42 6 -0.06 -0.04 0.01 -0.04 -0.04 -0.02 -0.03 0.00 0.04 43 1 -0.07 -0.01 0.03 -0.05 -0.04 -0.02 -0.03 0.05 0.08 44 1 -0.06 0.00 0.04 -0.04 -0.01 0.00 -0.04 0.01 0.06 45 1 -0.10 -0.09 -0.01 -0.06 -0.05 -0.03 -0.07 -0.06 0.03 46 6 -0.06 0.00 -0.01 -0.01 0.00 0.03 -0.02 0.00 -0.02 47 6 -0.09 -0.05 0.03 0.03 0.00 -0.01 -0.03 -0.02 0.01 48 6 -0.05 -0.03 -0.07 0.01 0.02 -0.04 -0.01 -0.02 -0.01 49 6 -0.04 0.03 -0.07 -0.01 0.05 -0.03 -0.01 -0.01 -0.01 50 6 -0.08 0.07 0.02 -0.04 0.07 0.03 -0.02 -0.02 -0.02 51 1 -0.09 -0.05 0.00 -0.04 -0.05 0.02 -0.01 0.01 -0.01 52 1 -0.14 -0.03 -0.07 -0.05 0.03 -0.03 -0.02 -0.03 -0.02 53 1 -0.12 0.07 -0.06 -0.01 0.06 -0.05 -0.03 -0.01 0.01 54 1 -0.14 0.12 0.02 -0.06 0.11 0.03 -0.03 -0.02 -0.02 55 1 -0.18 -0.06 0.02 0.03 -0.04 -0.02 -0.07 -0.02 0.01 56 8 -0.07 -0.03 0.00 0.01 0.00 0.02 -0.05 -0.02 -0.01 57 8 -0.07 -0.08 0.12 0.04 0.04 0.01 -0.02 -0.01 0.06 58 8 0.08 -0.04 0.00 0.03 -0.05 -0.02 -0.02 -0.02 -0.02 59 1 0.06 -0.04 0.12 -0.01 -0.15 0.02 -0.02 -0.03 -0.02 60 8 0.09 0.01 0.01 0.02 0.00 -0.02 0.01 0.00 0.01 61 1 0.03 -0.02 0.05 0.03 0.01 0.04 0.06 0.03 0.03 62 6 -0.02 0.01 -0.05 0.00 -0.03 0.00 -0.01 0.02 -0.01 63 8 -0.01 0.00 -0.05 -0.02 -0.04 0.00 0.01 0.02 -0.01 64 8 -0.02 0.00 -0.05 -0.02 -0.07 0.00 0.01 0.05 -0.01 65 6 0.00 0.02 0.05 0.01 -0.03 0.02 -0.01 0.02 0.00 66 1 -0.01 0.08 0.06 0.01 -0.03 0.02 -0.01 0.04 0.00 67 1 0.00 0.06 0.08 0.01 0.00 0.04 -0.01 0.01 0.00 68 1 0.03 -0.05 0.09 0.03 -0.05 0.03 -0.01 0.02 0.00 69 6 0.00 0.04 -0.01 0.02 -0.04 0.00 0.02 -0.01 -0.01 70 6 0.01 0.03 -0.06 0.02 0.00 0.08 0.02 0.00 0.02 71 6 -0.01 0.04 -0.05 0.05 0.02 0.08 0.03 0.00 0.03 72 6 0.01 -0.01 -0.01 0.03 0.04 0.06 0.02 0.01 0.03 73 6 0.01 0.00 0.04 0.03 0.02 0.03 0.02 0.00 0.03 74 1 0.04 0.06 -0.02 0.02 -0.09 -0.02 0.02 -0.03 -0.02 75 1 -0.01 0.09 -0.02 0.04 -0.06 0.06 0.02 -0.03 0.03 76 1 0.05 0.01 -0.05 -0.03 0.06 0.11 0.01 0.02 0.04 77 1 0.08 0.06 0.09 0.02 -0.01 0.02 0.04 0.00 0.04 78 1 0.06 0.05 -0.13 -0.06 -0.01 0.16 0.00 0.00 0.05 79 8 -0.03 0.04 -0.04 0.06 -0.04 0.03 0.04 -0.01 0.01 80 8 0.11 0.02 0.04 -0.07 0.00 -0.04 -0.02 0.02 -0.02 81 1 0.08 -0.01 0.10 -0.13 0.10 -0.17 -0.08 0.08 -0.08 82 8 0.13 -0.02 -0.16 -0.06 0.09 0.07 0.00 0.02 0.01 83 1 0.27 0.11 -0.16 -0.38 0.27 -0.33 -0.18 0.19 -0.27 84 8 -0.03 -0.23 0.15 0.00 0.13 -0.09 0.01 0.02 -0.01 85 1 -0.04 -0.18 0.16 0.02 0.03 -0.11 0.01 -0.02 -0.01 86 6 0.01 0.06 0.02 0.00 -0.06 -0.03 0.01 -0.01 -0.01 87 8 0.01 0.04 0.02 0.00 -0.08 -0.04 0.00 -0.04 -0.02 88 8 -0.01 0.08 0.04 0.02 -0.09 -0.04 0.01 -0.01 0.00 89 1 0.01 0.04 0.01 0.00 -0.09 -0.06 0.02 -0.05 -0.04 49 50 51 A A A Frequencies -- 293.2452 304.9910 307.5551 Red. masses -- 3.3315 4.8761 2.7535 Frc consts -- 0.1688 0.2672 0.1535 IR Inten -- 10.6218 14.6433 12.2220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.01 -0.04 0.02 0.00 -0.05 -0.05 -0.04 2 6 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 0.03 -0.04 3 6 0.02 -0.02 -0.03 0.00 -0.03 -0.03 -0.02 0.01 0.00 4 6 0.01 0.03 -0.05 0.00 0.01 -0.02 -0.03 0.00 0.05 5 6 -0.01 0.07 -0.02 -0.04 0.03 -0.01 -0.06 -0.06 -0.01 6 1 0.06 0.00 -0.01 0.00 -0.01 -0.02 -0.10 0.05 -0.02 7 1 0.04 0.04 -0.09 0.02 0.02 -0.04 -0.05 -0.01 0.04 8 1 -0.02 0.06 -0.05 -0.05 0.03 -0.04 -0.08 -0.13 -0.05 9 1 0.01 -0.05 0.07 0.12 -0.06 0.03 0.06 0.00 -0.02 10 8 -0.01 0.09 0.03 -0.03 0.05 0.01 -0.03 0.08 -0.03 11 8 -0.01 0.02 0.00 -0.02 0.19 0.04 -0.01 0.11 0.02 12 8 0.02 -0.07 0.04 0.10 -0.10 0.02 0.14 -0.05 0.01 13 1 -0.08 -0.06 -0.01 0.19 -0.17 0.05 0.68 -0.33 0.20 14 8 -0.02 -0.01 -0.02 0.01 0.00 -0.01 0.00 -0.05 0.07 15 1 0.00 -0.05 0.05 0.03 -0.04 0.01 -0.03 0.01 0.03 16 6 0.00 0.00 -0.02 -0.02 -0.01 0.01 -0.01 -0.01 -0.03 17 8 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 18 8 0.03 -0.03 0.02 0.01 -0.03 0.05 0.01 0.03 -0.04 19 6 0.01 -0.10 0.06 0.00 -0.03 0.03 -0.01 0.01 0.00 20 1 0.03 -0.16 0.08 0.00 -0.05 0.03 0.00 0.00 0.01 21 1 -0.05 -0.07 0.14 -0.02 -0.02 0.05 -0.02 0.00 -0.02 22 1 0.05 -0.16 0.03 0.01 -0.05 0.02 -0.01 0.03 0.00 23 6 -0.03 0.01 -0.02 -0.01 0.03 -0.09 -0.01 0.02 0.01 24 6 -0.02 0.03 -0.01 0.06 0.00 0.01 -0.02 -0.02 0.01 25 6 0.00 0.05 0.00 0.02 0.00 -0.01 -0.02 -0.05 0.03 26 6 -0.01 0.03 0.00 0.01 -0.03 -0.03 -0.03 -0.02 0.06 27 6 0.00 0.02 -0.01 0.02 0.03 -0.09 -0.04 0.01 -0.01 28 1 -0.02 0.00 -0.03 -0.07 0.02 -0.04 -0.03 0.05 0.03 29 1 0.01 0.07 0.01 0.04 -0.01 -0.03 -0.05 -0.08 0.04 30 1 0.00 0.03 -0.01 0.00 -0.03 -0.03 -0.06 -0.03 0.08 31 1 0.00 0.03 0.00 0.03 -0.01 -0.10 -0.07 -0.02 -0.04 32 1 -0.02 0.02 -0.01 0.08 0.02 0.02 -0.03 0.01 0.02 33 8 -0.02 0.03 -0.01 0.11 -0.03 -0.05 0.00 -0.02 0.00 34 8 0.00 0.05 0.00 0.03 0.01 0.03 0.00 -0.02 -0.01 35 8 0.06 0.02 -0.04 -0.01 0.02 0.01 0.02 -0.04 -0.08 36 1 0.11 -0.02 -0.13 -0.05 0.04 0.09 0.11 -0.03 -0.18 37 8 -0.05 -0.03 0.04 -0.08 -0.13 -0.04 -0.06 -0.03 0.02 38 1 -0.09 -0.05 0.06 -0.06 -0.16 -0.08 0.10 0.10 -0.10 39 6 -0.03 -0.02 0.00 -0.08 0.00 0.04 0.05 0.03 -0.01 40 8 -0.01 -0.04 0.02 -0.08 -0.04 0.08 0.06 0.04 -0.02 41 8 -0.02 -0.03 0.01 -0.07 0.09 0.17 0.06 -0.01 -0.05 42 6 0.01 -0.02 -0.04 0.11 -0.02 -0.12 -0.05 0.05 0.08 43 1 0.00 -0.06 -0.07 0.12 -0.15 -0.25 -0.07 0.11 0.13 44 1 0.01 -0.02 -0.05 0.14 -0.08 -0.22 -0.06 0.10 0.13 45 1 0.03 0.01 -0.04 0.24 0.16 -0.08 -0.13 -0.05 0.05 46 6 0.05 0.00 0.04 0.00 0.02 0.01 0.00 -0.01 -0.01 47 6 0.07 0.03 -0.03 -0.04 -0.01 0.02 0.00 0.00 0.00 48 6 0.03 0.05 0.02 -0.02 -0.02 -0.02 0.00 0.00 0.01 49 6 0.02 0.03 0.01 -0.01 0.00 -0.02 0.00 -0.01 0.01 50 6 0.02 0.04 0.04 0.02 0.01 0.01 0.01 -0.02 -0.01 51 1 0.01 -0.02 0.02 0.03 0.02 0.04 0.01 0.00 -0.01 52 1 0.03 0.06 0.03 -0.03 -0.02 -0.02 0.01 -0.01 0.01 53 1 0.07 0.03 -0.02 -0.03 0.02 -0.02 0.01 -0.02 0.01 54 1 0.05 0.05 0.03 0.01 0.03 0.01 0.00 -0.02 -0.01 55 1 0.15 0.03 -0.02 -0.07 -0.04 0.01 0.00 0.01 0.00 56 8 0.10 0.03 0.01 -0.05 0.01 0.03 0.00 -0.01 -0.01 57 8 0.05 0.02 -0.11 -0.03 0.00 0.04 0.00 0.00 0.00 58 8 0.04 0.04 0.03 -0.03 -0.03 -0.02 0.00 0.01 0.00 59 1 0.04 0.04 0.04 -0.03 -0.04 -0.03 0.00 0.02 -0.01 60 8 -0.03 0.00 -0.02 0.04 -0.01 0.01 -0.01 0.01 0.00 61 1 -0.09 -0.03 -0.04 -0.04 -0.05 -0.02 0.01 0.03 -0.01 62 6 0.02 -0.05 0.03 -0.03 0.02 -0.06 0.01 0.00 0.01 63 8 -0.01 -0.04 0.03 -0.03 0.02 -0.06 0.02 0.00 0.01 64 8 -0.01 -0.09 0.03 -0.02 -0.04 -0.07 0.00 0.03 0.02 65 6 0.01 -0.05 0.00 0.03 0.07 0.08 -0.01 -0.01 -0.02 66 1 0.01 -0.09 -0.01 0.05 0.14 0.12 -0.04 -0.02 -0.04 67 1 0.01 -0.04 -0.01 0.03 0.14 0.09 -0.02 -0.03 -0.01 68 1 0.02 -0.03 -0.02 0.05 -0.05 0.15 -0.01 0.02 -0.04 69 6 -0.03 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 70 6 -0.05 -0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 71 6 -0.05 0.01 -0.04 0.01 -0.02 0.01 0.00 0.01 0.00 72 6 -0.04 0.00 -0.04 0.01 -0.01 0.02 0.00 0.00 0.00 73 6 -0.02 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 0.00 74 1 -0.04 0.04 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 75 1 -0.04 0.05 -0.04 0.01 -0.02 0.01 0.00 0.00 0.00 76 1 -0.02 -0.02 -0.06 0.01 0.00 0.01 0.00 0.00 0.00 77 1 -0.08 0.00 -0.08 0.02 -0.01 0.03 0.00 0.00 0.00 78 1 -0.02 0.01 -0.07 0.03 -0.01 0.00 -0.01 0.00 0.01 79 8 -0.07 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 80 8 0.02 -0.04 0.03 0.00 0.03 0.00 0.00 -0.01 -0.01 81 1 0.15 -0.16 0.14 -0.10 0.09 -0.04 0.03 -0.03 -0.01 82 8 -0.01 -0.02 -0.01 0.02 -0.02 -0.01 -0.01 0.01 0.01 83 1 0.31 -0.33 0.50 -0.13 0.16 -0.29 0.02 -0.03 0.07 84 8 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 85 1 -0.02 0.05 0.00 0.00 -0.05 0.02 0.00 0.01 0.00 86 6 -0.02 0.01 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 87 8 -0.01 0.06 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 88 8 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 89 1 -0.03 0.08 0.06 0.02 -0.02 -0.02 0.00 -0.01 -0.01 52 53 54 A A A Frequencies -- 309.7968 313.6333 323.6871 Red. masses -- 3.9254 4.5034 3.4478 Frc consts -- 0.2220 0.2610 0.2128 IR Inten -- 21.4182 19.6593 55.8593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 0.02 0.07 0.08 0.07 2 6 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.02 3 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.05 -0.04 4 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.02 -0.01 -0.04 5 6 0.00 0.00 0.00 0.01 0.02 0.00 0.06 0.04 0.02 6 1 0.01 0.00 0.00 0.01 -0.02 -0.01 0.03 -0.05 -0.03 7 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 0.00 -0.02 8 1 0.00 0.01 0.00 0.01 0.05 0.01 0.08 0.09 0.06 9 1 0.00 0.01 0.00 0.03 -0.03 0.01 0.08 -0.07 0.02 10 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 -0.01 0.01 11 8 0.00 -0.01 0.01 -0.01 0.05 -0.02 -0.04 0.15 -0.01 12 8 -0.01 0.01 0.00 0.02 -0.05 0.01 0.03 -0.11 0.02 13 1 0.01 0.00 0.01 -0.20 0.07 -0.07 -0.57 0.20 -0.19 14 8 0.00 0.00 0.00 0.02 0.02 -0.04 0.04 0.06 -0.09 15 1 -0.01 0.00 0.01 0.04 -0.03 -0.03 0.10 -0.06 -0.08 16 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.02 0.02 0.07 17 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.02 0.02 18 8 0.00 0.00 0.00 -0.01 -0.04 0.05 -0.04 -0.07 0.07 19 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 20 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.02 21 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 22 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 23 6 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.05 0.04 0.00 24 6 0.01 -0.01 0.00 0.03 0.01 0.03 0.01 -0.05 0.00 25 6 0.00 -0.01 0.00 0.03 0.03 0.01 -0.02 -0.05 -0.01 26 6 0.01 -0.01 0.00 0.00 0.03 -0.01 -0.05 0.00 0.00 27 6 0.01 -0.01 0.00 0.00 0.03 -0.05 -0.07 0.05 -0.05 28 1 0.01 0.00 -0.01 -0.05 0.00 0.02 -0.10 0.06 0.07 29 1 0.00 -0.02 -0.01 0.05 0.04 -0.01 -0.01 -0.06 -0.03 30 1 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.06 -0.03 -0.01 31 1 0.01 -0.02 0.00 0.00 0.04 -0.04 -0.10 0.04 -0.07 32 1 0.02 -0.01 0.01 0.03 0.01 0.03 0.00 -0.04 0.00 33 8 0.00 0.00 -0.01 0.07 -0.02 0.02 0.02 -0.05 0.01 34 8 -0.01 -0.01 0.01 0.02 0.00 0.02 0.01 -0.06 -0.02 35 8 -0.02 -0.01 0.01 0.05 0.04 -0.02 -0.05 -0.05 0.00 36 1 -0.03 0.00 0.02 -0.02 0.06 0.08 -0.13 -0.02 0.11 37 8 0.02 0.00 -0.02 -0.04 -0.03 0.02 -0.02 0.02 0.01 38 1 0.02 0.00 -0.02 -0.10 -0.08 0.06 -0.19 -0.15 0.12 39 6 0.00 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 -0.01 40 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.07 0.05 -0.01 41 8 0.00 0.02 0.01 -0.02 0.00 0.03 0.05 -0.06 -0.07 42 6 0.01 0.00 0.00 0.02 -0.03 -0.04 -0.07 0.07 0.10 43 1 0.01 0.00 -0.01 0.02 -0.06 -0.08 -0.09 0.14 0.16 44 1 0.01 0.00 -0.01 0.03 -0.04 -0.07 -0.08 0.14 0.17 45 1 0.02 0.01 0.00 0.06 0.02 -0.04 -0.16 -0.04 0.06 46 6 0.00 0.01 0.02 -0.04 -0.05 -0.09 0.02 0.01 0.01 47 6 -0.04 -0.02 0.02 -0.06 0.00 0.00 0.00 0.00 0.01 48 6 -0.02 -0.01 -0.01 -0.02 -0.02 0.02 0.00 -0.01 0.01 49 6 -0.01 0.00 -0.02 -0.02 -0.03 0.01 0.01 -0.02 0.00 50 6 0.01 0.01 0.01 -0.04 -0.05 -0.04 0.04 -0.03 -0.02 51 1 0.00 0.01 0.02 -0.04 -0.03 -0.11 0.04 0.03 0.02 52 1 -0.04 -0.02 -0.01 -0.01 -0.03 0.00 0.03 -0.01 0.01 53 1 -0.03 0.02 -0.03 -0.04 -0.05 0.05 0.02 -0.02 0.00 54 1 0.01 0.03 0.00 -0.12 -0.07 -0.02 0.06 -0.03 -0.02 55 1 -0.05 -0.02 0.02 -0.06 0.06 0.01 0.00 0.00 0.01 56 8 0.00 0.00 0.02 -0.05 -0.04 -0.09 0.00 0.01 0.01 57 8 -0.04 -0.08 0.03 -0.05 -0.01 0.00 0.00 0.00 0.00 58 8 0.02 0.01 0.01 0.07 0.06 0.04 -0.04 0.00 -0.01 59 1 0.03 0.06 0.04 0.10 0.20 0.09 -0.03 0.01 -0.05 60 8 0.03 0.00 0.00 0.00 0.03 0.02 0.00 0.03 -0.02 61 1 -0.07 -0.05 -0.04 0.05 0.05 0.00 -0.15 -0.04 -0.14 62 6 -0.01 0.01 -0.03 0.02 0.00 0.07 -0.01 0.01 -0.01 63 8 -0.02 0.02 -0.05 0.06 -0.04 0.11 -0.01 0.02 -0.02 64 8 -0.01 -0.04 -0.05 0.03 0.22 0.12 0.00 -0.03 -0.02 65 6 0.01 0.05 0.06 -0.06 -0.13 -0.19 0.01 0.03 0.03 66 1 0.03 0.12 0.09 -0.12 -0.29 -0.28 0.03 0.06 0.05 67 1 0.02 0.10 0.07 -0.08 -0.29 -0.21 0.02 0.06 0.03 68 1 0.03 -0.03 0.11 -0.11 0.10 -0.33 0.02 -0.01 0.06 69 6 0.01 0.00 -0.04 -0.01 0.01 -0.03 0.00 0.00 0.00 70 6 0.02 0.04 0.06 0.02 0.01 0.01 0.00 0.00 0.00 71 6 0.04 0.13 0.01 0.02 0.02 0.00 0.00 0.00 0.00 72 6 0.00 0.02 -0.05 0.01 -0.02 -0.02 0.00 0.00 0.00 73 6 0.00 0.01 -0.04 -0.03 -0.01 -0.03 0.00 0.00 0.00 74 1 -0.03 -0.04 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.00 75 1 0.05 0.08 -0.04 0.02 0.01 -0.02 0.00 0.00 0.00 76 1 0.00 -0.03 -0.03 0.02 -0.05 -0.03 0.00 0.00 0.00 77 1 0.04 0.07 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 78 1 -0.09 0.04 0.16 0.00 0.00 0.05 0.00 0.00 0.00 79 8 0.02 0.05 0.06 0.01 0.02 0.03 0.00 0.00 0.00 80 8 0.05 -0.18 -0.12 0.02 -0.05 -0.05 0.00 0.00 0.00 81 1 0.39 -0.27 -0.16 0.07 -0.03 -0.09 -0.01 0.00 0.00 82 8 -0.11 0.22 0.08 -0.03 0.04 0.05 0.00 0.00 0.00 83 1 0.07 -0.20 0.58 -0.13 0.05 -0.03 0.00 0.01 -0.01 84 8 -0.01 -0.07 0.02 0.03 -0.02 0.03 0.00 0.00 0.00 85 1 -0.01 -0.02 0.01 0.02 0.03 0.03 -0.01 -0.01 0.01 86 6 0.01 0.00 -0.04 0.01 0.01 -0.01 0.00 0.00 0.00 87 8 0.00 -0.10 -0.04 0.00 -0.03 -0.02 0.00 0.00 0.00 88 8 0.00 0.02 0.02 0.00 0.03 0.03 0.00 0.00 0.00 89 1 0.03 -0.12 -0.12 0.02 -0.04 -0.05 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 327.7592 332.7121 340.1416 Red. masses -- 1.9248 5.0928 2.9490 Frc consts -- 0.1218 0.3322 0.2010 IR Inten -- 118.5938 9.8982 14.0227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 -0.02 0.00 -0.02 0.00 0.00 0.01 3 6 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 -0.03 0.02 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 0.00 8 1 0.00 0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 9 1 0.01 -0.01 0.00 -0.09 0.02 -0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 11 8 0.00 0.01 -0.01 0.01 -0.11 -0.08 0.00 -0.01 0.00 12 8 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 13 1 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.01 0.00 0.00 14 8 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 15 1 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 16 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.00 -0.01 0.02 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.01 0.00 -0.02 24 6 0.00 0.01 0.00 0.09 -0.02 0.10 0.01 -0.01 0.03 25 6 0.01 0.02 0.00 0.12 0.05 0.10 0.00 -0.02 0.01 26 6 0.00 0.01 0.00 0.01 0.05 0.06 0.00 -0.01 0.01 27 6 0.00 0.01 -0.01 0.00 0.02 0.01 0.01 -0.01 0.00 28 1 -0.01 0.00 0.01 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 29 1 0.01 0.02 0.00 0.13 -0.04 0.03 0.00 -0.03 0.00 30 1 0.00 0.00 -0.01 -0.07 0.01 0.11 -0.01 0.00 0.02 31 1 -0.01 0.02 -0.01 -0.02 0.07 0.03 0.01 -0.03 -0.01 32 1 -0.01 0.00 -0.01 0.07 0.00 0.11 0.05 0.00 0.06 33 8 0.01 0.00 0.01 -0.07 0.09 0.04 0.03 -0.01 -0.01 34 8 0.02 0.02 -0.02 0.09 -0.18 -0.01 -0.04 -0.05 0.06 35 8 0.01 0.02 0.00 0.11 0.18 -0.12 0.00 -0.02 -0.02 36 1 0.03 0.02 -0.02 -0.06 0.40 0.25 -0.06 0.00 0.08 37 8 -0.01 -0.01 0.01 -0.09 -0.04 0.08 0.02 0.02 0.00 38 1 -0.01 -0.01 0.01 -0.03 0.02 0.04 0.02 0.02 -0.01 39 6 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 0.01 0.01 0.00 40 8 -0.01 -0.01 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 41 8 -0.01 -0.01 0.00 -0.02 -0.06 -0.02 0.01 0.03 0.02 42 6 0.00 -0.01 -0.01 -0.01 -0.03 -0.02 0.01 0.00 -0.01 43 1 0.00 -0.02 -0.02 -0.02 -0.05 -0.04 0.01 0.00 -0.01 44 1 0.00 -0.02 -0.02 -0.01 -0.02 -0.02 0.01 0.00 -0.01 45 1 0.01 0.00 -0.01 -0.01 -0.02 -0.02 0.01 0.01 -0.01 46 6 -0.02 -0.01 -0.02 0.07 0.00 -0.01 -0.01 0.00 0.01 47 6 0.01 -0.01 0.01 -0.01 0.00 0.02 -0.03 0.02 0.00 48 6 0.02 -0.02 -0.01 0.01 -0.04 0.06 -0.03 0.02 -0.01 49 6 0.00 -0.01 0.02 0.04 -0.07 0.01 -0.01 0.02 -0.05 50 6 -0.01 -0.02 -0.02 0.12 -0.10 -0.07 -0.01 0.03 0.01 51 1 0.01 0.01 -0.01 0.14 0.08 0.03 -0.03 -0.02 0.00 52 1 0.03 -0.03 -0.02 0.10 -0.05 0.04 -0.05 0.03 0.00 53 1 0.00 -0.02 0.04 0.06 -0.09 0.02 -0.01 0.03 -0.07 54 1 -0.03 -0.05 -0.01 0.12 -0.11 -0.07 -0.02 0.08 0.00 55 1 -0.04 -0.03 0.00 0.00 0.01 0.03 -0.03 0.02 0.00 56 8 -0.06 -0.03 0.00 -0.03 -0.01 0.02 0.02 0.03 -0.01 57 8 0.03 0.06 0.08 -0.02 0.01 0.00 -0.02 -0.01 -0.01 58 8 -0.05 -0.04 -0.05 -0.10 0.03 -0.01 0.00 0.00 0.01 59 1 -0.09 -0.17 -0.10 -0.06 0.08 -0.14 0.02 0.07 0.04 60 8 -0.02 -0.02 0.01 -0.03 0.10 -0.05 0.03 0.07 -0.04 61 1 0.25 0.10 0.15 -0.30 -0.02 -0.37 -0.44 -0.15 -0.32 62 6 0.00 0.02 -0.01 0.00 0.03 -0.02 0.01 -0.02 0.02 63 8 0.01 0.02 -0.01 -0.01 0.05 -0.03 0.01 -0.03 0.02 64 8 0.00 0.06 0.00 0.00 0.00 -0.03 0.01 -0.02 0.02 65 6 -0.02 0.02 -0.01 -0.01 0.07 0.04 0.00 -0.05 -0.01 66 1 -0.02 0.02 -0.02 -0.02 0.12 0.05 -0.01 -0.07 -0.02 67 1 -0.02 -0.01 -0.01 -0.01 0.10 0.07 0.00 -0.06 -0.02 68 1 -0.02 0.02 -0.02 0.02 0.02 0.07 -0.01 -0.02 -0.03 69 6 0.04 -0.01 0.02 -0.01 0.00 -0.01 0.02 -0.01 -0.03 70 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.07 71 6 0.01 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.00 0.01 72 6 0.03 0.03 0.05 0.00 -0.01 0.00 -0.03 0.04 0.01 73 6 0.06 0.02 0.08 -0.01 0.00 -0.01 -0.01 0.01 -0.03 74 1 0.08 -0.02 -0.01 -0.02 0.00 0.00 -0.05 -0.09 -0.02 75 1 -0.02 -0.05 0.05 0.00 0.00 -0.01 0.01 0.00 -0.01 76 1 -0.01 0.08 0.09 0.00 -0.01 -0.01 -0.04 0.00 0.03 77 1 0.07 0.02 0.09 -0.01 -0.01 -0.01 -0.01 0.01 -0.03 78 1 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.05 -0.09 0.11 79 8 0.02 -0.03 -0.04 0.00 0.01 0.00 0.06 0.04 0.12 80 8 -0.03 0.02 0.01 0.01 0.00 0.00 -0.09 0.09 0.05 81 1 0.08 -0.08 0.11 -0.01 0.01 -0.02 -0.21 0.14 0.04 82 8 -0.02 0.02 -0.06 0.00 -0.01 0.01 0.07 -0.01 -0.13 83 1 0.41 -0.38 0.61 -0.06 0.03 -0.07 0.44 -0.18 0.31 84 8 -0.04 0.01 -0.05 0.01 0.00 0.01 -0.03 0.04 0.01 85 1 0.02 0.00 -0.12 -0.01 -0.02 0.03 -0.02 0.09 -0.01 86 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.02 -0.02 -0.05 87 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.07 88 8 0.01 -0.02 -0.02 0.00 0.01 0.01 0.02 0.00 0.01 89 1 0.00 0.01 0.00 0.01 0.00 0.00 0.06 -0.18 -0.14 58 59 60 A A A Frequencies -- 346.3486 351.0443 367.6138 Red. masses -- 3.1663 2.6617 4.0693 Frc consts -- 0.2238 0.1933 0.3240 IR Inten -- 37.6180 98.1680 0.9654 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.06 0.05 0.01 0.00 0.00 2 6 0.00 0.00 -0.01 0.04 0.02 -0.08 -0.02 -0.01 0.01 3 6 0.00 0.00 -0.01 0.02 0.01 -0.06 -0.01 -0.01 0.01 4 6 0.00 0.00 0.00 0.03 -0.01 -0.06 -0.01 0.00 0.02 5 6 0.00 0.00 0.00 0.04 0.05 0.00 0.00 -0.01 0.01 6 1 -0.01 0.00 -0.01 0.03 0.08 -0.04 -0.02 -0.03 0.00 7 1 0.00 0.00 0.00 0.04 -0.01 -0.04 -0.03 -0.01 0.02 8 1 0.00 0.00 0.01 0.05 0.15 0.03 0.00 -0.03 0.02 9 1 0.00 0.00 0.00 0.05 0.03 -0.10 -0.04 -0.02 0.03 10 8 0.00 0.01 0.00 0.02 -0.03 -0.07 0.00 0.01 0.01 11 8 0.00 0.01 -0.01 0.06 0.00 -0.04 -0.03 -0.01 -0.01 12 8 0.01 -0.01 0.00 -0.11 0.01 -0.01 0.04 -0.02 0.01 13 1 -0.01 0.00 -0.01 0.58 -0.48 0.20 -0.31 0.20 -0.11 14 8 0.01 0.00 0.00 -0.02 0.03 -0.09 0.02 0.00 0.01 15 1 0.00 0.00 -0.01 0.04 -0.09 -0.01 0.01 0.02 -0.03 16 6 0.00 0.00 0.00 -0.01 0.01 0.09 0.01 0.00 -0.02 17 8 0.00 0.00 0.00 -0.04 -0.02 0.05 0.01 0.00 -0.01 18 8 0.00 0.00 0.00 -0.04 -0.11 0.14 0.01 0.02 -0.04 19 6 0.00 0.00 0.00 -0.02 0.03 0.02 0.01 -0.01 -0.01 20 1 0.00 0.00 0.00 -0.03 0.06 0.02 0.01 -0.01 -0.01 21 1 -0.01 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.01 22 1 0.00 0.01 0.00 -0.03 0.05 0.02 0.00 -0.02 -0.01 23 6 -0.02 0.00 0.02 0.02 -0.01 0.00 0.04 0.03 -0.05 24 6 0.00 0.02 -0.04 -0.02 0.00 0.01 -0.02 -0.02 0.06 25 6 0.01 0.04 -0.01 -0.01 -0.03 0.05 -0.06 -0.09 0.09 26 6 0.01 0.01 -0.02 0.01 -0.02 0.06 -0.09 0.02 0.12 27 6 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.04 0.00 0.00 28 1 0.00 0.02 0.02 0.05 -0.01 -0.02 0.04 0.05 -0.04 29 1 0.02 0.05 -0.01 -0.05 -0.05 0.07 -0.10 -0.15 0.09 30 1 0.02 0.00 -0.03 -0.03 -0.01 0.09 -0.15 -0.01 0.17 31 1 -0.02 0.05 0.02 -0.03 -0.03 -0.03 -0.04 -0.12 -0.08 32 1 -0.06 -0.01 -0.08 -0.03 0.04 0.02 -0.02 0.11 0.11 33 8 -0.05 0.03 0.02 -0.02 0.01 -0.01 0.05 0.00 -0.05 34 8 0.07 0.06 -0.09 -0.02 -0.01 0.00 0.00 -0.05 0.03 35 8 -0.01 0.04 0.02 -0.01 -0.01 -0.02 -0.01 -0.08 -0.08 36 1 0.09 0.02 -0.12 0.10 0.00 -0.15 0.08 -0.05 -0.17 37 8 -0.03 -0.04 0.00 0.01 0.03 0.00 0.01 0.19 0.05 38 1 -0.03 -0.04 0.00 0.21 0.23 -0.13 -0.08 0.08 0.10 39 6 -0.02 -0.01 0.01 0.01 0.00 0.00 0.03 0.01 -0.03 40 8 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.07 -0.03 41 8 -0.02 -0.06 -0.04 0.00 0.03 0.01 0.04 0.12 0.07 42 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 0.03 -0.08 -0.09 43 1 -0.02 0.02 0.03 0.02 -0.02 -0.02 0.04 -0.12 -0.13 44 1 -0.02 0.01 0.02 0.01 -0.03 -0.03 0.04 -0.11 -0.13 45 1 -0.02 -0.01 0.01 0.02 0.00 -0.01 0.08 -0.02 -0.08 46 6 0.03 0.00 -0.02 0.00 0.00 0.01 -0.02 -0.02 -0.01 47 6 0.01 -0.04 0.00 0.01 0.00 0.00 0.04 -0.06 -0.01 48 6 0.02 -0.04 0.03 0.00 0.00 0.00 0.02 -0.04 0.01 49 6 0.01 -0.04 0.07 0.00 0.01 0.00 0.00 -0.01 0.03 50 6 0.03 -0.04 -0.01 -0.01 0.01 0.00 -0.02 -0.03 -0.01 51 1 0.06 0.03 -0.01 -0.02 -0.01 0.00 -0.02 0.01 -0.03 52 1 0.05 -0.06 0.01 -0.01 0.00 0.00 0.03 -0.07 -0.02 53 1 -0.02 -0.04 0.10 0.00 0.01 0.00 -0.01 -0.04 0.08 54 1 0.05 -0.12 0.00 -0.01 0.01 0.00 -0.05 -0.04 -0.01 55 1 0.05 -0.01 0.01 0.02 0.00 0.00 0.08 -0.04 -0.01 56 8 0.00 -0.04 0.00 0.01 0.00 0.00 -0.01 -0.08 -0.01 57 8 -0.02 -0.08 -0.05 0.01 -0.01 -0.01 0.04 -0.03 -0.04 58 8 0.06 0.04 0.04 0.02 0.00 0.01 0.07 0.04 0.01 59 1 0.09 0.16 0.05 0.01 0.00 0.02 0.08 0.08 0.04 60 8 -0.02 -0.11 0.08 -0.01 0.01 0.00 -0.10 0.09 -0.02 61 1 0.57 0.17 0.44 0.07 0.05 0.04 0.38 0.31 0.11 62 6 -0.01 0.03 -0.02 0.01 0.00 0.00 -0.01 0.02 0.00 63 8 -0.01 0.05 -0.03 0.00 0.00 0.00 0.00 0.05 -0.02 64 8 -0.01 0.02 -0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 65 6 0.00 0.07 0.02 0.00 0.00 0.01 0.00 0.07 0.02 66 1 0.01 0.11 0.04 -0.01 0.01 0.00 -0.01 0.11 0.03 67 1 0.00 0.09 0.03 0.00 0.00 0.01 0.00 0.08 0.04 68 1 0.01 0.03 0.05 0.00 0.00 0.01 0.01 0.03 0.05 69 6 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.02 70 6 0.00 0.00 0.05 0.00 0.00 0.00 -0.01 0.01 0.01 71 6 -0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 72 6 -0.05 0.02 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 73 6 -0.04 0.00 -0.07 0.00 0.00 -0.01 0.01 0.00 -0.02 74 1 -0.08 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 75 1 0.01 0.06 -0.06 0.00 0.01 0.00 0.01 0.02 -0.01 76 1 -0.02 -0.04 -0.07 0.00 0.00 -0.01 0.01 -0.02 -0.02 77 1 -0.04 0.01 -0.06 -0.01 0.00 -0.01 -0.02 0.01 -0.02 78 1 0.03 -0.07 0.07 0.00 0.00 0.00 -0.01 0.00 0.02 79 8 0.01 0.06 0.11 0.00 0.00 0.00 0.00 -0.01 0.01 80 8 -0.05 0.04 0.04 0.00 0.00 0.00 -0.02 0.02 0.01 81 1 -0.16 0.11 0.00 -0.01 0.01 0.00 -0.04 0.03 0.00 82 8 0.05 -0.02 -0.05 0.00 0.00 0.00 0.01 0.02 -0.01 83 1 0.14 0.02 -0.01 -0.01 0.02 -0.03 0.02 0.01 0.02 84 8 0.01 0.04 0.05 0.00 0.00 0.00 0.02 0.01 0.00 85 1 -0.03 0.08 0.09 0.00 0.01 0.01 0.01 -0.01 0.01 86 6 0.00 -0.01 -0.04 0.00 0.00 0.00 -0.01 -0.02 0.02 87 8 -0.01 -0.10 -0.05 0.00 0.00 0.00 -0.01 0.02 0.02 88 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 89 1 0.05 -0.14 -0.10 0.00 0.00 0.01 -0.02 0.03 0.05 61 62 63 A A A Frequencies -- 374.1525 383.4586 396.3323 Red. masses -- 4.0466 4.2043 3.6634 Frc consts -- 0.3338 0.3642 0.3390 IR Inten -- 31.7728 4.6925 76.2450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.07 0.06 0.05 2 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.06 -0.08 0.11 3 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.05 -0.08 0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 5 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.05 0.05 0.06 6 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.19 0.05 7 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 8 1 -0.02 0.00 -0.02 0.01 0.00 0.01 0.10 0.12 0.18 9 1 0.03 0.01 -0.01 -0.01 0.00 0.00 -0.07 -0.09 0.13 10 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 -0.11 0.10 11 8 0.02 0.02 0.01 0.00 -0.01 0.00 -0.10 0.01 0.02 12 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.10 0.00 -0.06 13 1 0.09 -0.05 0.03 0.02 -0.01 0.01 0.50 -0.26 0.15 14 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.07 0.06 -0.05 15 1 -0.02 0.01 0.02 0.00 -0.01 0.00 0.13 -0.09 -0.10 16 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.06 -0.05 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.04 -0.11 18 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.06 -0.09 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 -0.07 -0.02 20 1 0.00 0.01 0.01 0.00 0.00 0.00 0.05 -0.11 -0.02 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.11 22 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.07 -0.18 -0.04 23 6 0.00 -0.03 0.03 0.00 0.01 0.00 -0.07 0.04 -0.06 24 6 0.02 -0.02 0.02 -0.01 0.02 -0.03 0.04 0.00 0.04 25 6 0.05 0.05 -0.06 -0.02 0.00 0.01 0.02 -0.03 0.01 26 6 0.06 -0.01 -0.09 -0.02 0.01 0.03 -0.01 -0.05 -0.02 27 6 0.04 0.00 -0.02 -0.01 0.01 0.01 -0.06 0.01 -0.05 28 1 0.00 -0.03 0.04 -0.02 0.00 0.00 -0.09 0.05 -0.03 29 1 0.10 0.09 -0.08 -0.04 -0.01 0.02 0.02 -0.06 -0.02 30 1 0.10 -0.01 -0.12 -0.02 0.02 0.03 -0.04 -0.11 -0.02 31 1 0.05 0.07 0.03 -0.01 -0.01 0.00 -0.01 -0.02 -0.04 32 1 0.09 -0.09 0.02 -0.05 0.03 -0.05 0.07 0.01 0.07 33 8 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 0.04 -0.02 34 8 -0.08 -0.05 0.08 0.05 0.05 -0.07 0.03 0.00 0.07 35 8 0.04 0.03 0.03 -0.02 0.01 0.01 0.01 -0.01 -0.03 36 1 -0.31 0.08 0.49 0.18 -0.04 -0.27 0.13 0.00 -0.17 37 8 0.01 -0.12 -0.04 -0.01 0.03 0.02 0.01 -0.04 0.01 38 1 0.02 -0.10 -0.05 0.00 0.05 0.01 0.20 0.20 -0.11 39 6 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.04 0.02 -0.01 40 8 0.01 0.05 0.01 0.00 -0.01 0.00 0.01 0.01 0.05 41 8 -0.02 -0.04 -0.03 0.00 0.00 0.00 -0.01 -0.05 0.00 42 6 -0.01 0.05 0.05 0.00 -0.01 -0.01 -0.01 0.04 0.03 43 1 -0.01 0.07 0.07 0.00 -0.02 -0.02 -0.02 0.03 0.01 44 1 -0.01 0.05 0.06 0.00 -0.01 -0.01 0.00 0.08 0.04 45 1 -0.03 0.02 0.04 0.00 -0.01 -0.01 -0.02 0.04 0.02 46 6 -0.08 -0.01 0.01 0.04 0.00 -0.01 0.02 0.00 -0.01 47 6 0.04 -0.06 -0.03 -0.05 0.02 0.03 -0.01 -0.01 0.00 48 6 0.00 -0.02 -0.02 -0.03 0.00 0.03 0.00 0.00 -0.01 49 6 -0.03 0.02 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 50 6 -0.08 0.00 0.02 0.04 -0.01 -0.02 0.01 0.01 0.01 51 1 -0.13 -0.02 -0.04 0.07 0.01 0.02 0.02 -0.01 0.00 52 1 -0.04 -0.05 -0.05 -0.01 0.00 0.03 -0.01 -0.01 -0.01 53 1 -0.05 0.00 0.04 0.00 0.00 -0.03 -0.01 0.02 0.00 54 1 -0.12 0.03 0.02 0.06 -0.04 -0.02 -0.03 0.04 0.02 55 1 0.08 -0.05 -0.03 -0.03 0.03 0.03 -0.01 -0.01 0.00 56 8 0.00 -0.08 -0.02 -0.02 0.02 0.01 -0.01 0.00 0.01 57 8 0.05 -0.05 -0.05 -0.05 -0.02 -0.01 -0.01 0.01 0.01 58 8 0.13 0.04 0.02 -0.04 0.02 0.03 0.01 0.00 -0.01 59 1 0.12 0.08 0.12 -0.02 0.08 0.00 -0.01 -0.06 0.00 60 8 -0.11 0.14 -0.04 0.09 -0.09 0.04 -0.02 0.03 -0.02 61 1 0.19 0.28 -0.02 -0.37 -0.30 -0.11 0.16 0.11 0.05 62 6 -0.03 0.01 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 63 8 0.01 0.04 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 64 8 0.03 -0.03 -0.02 -0.01 0.03 0.00 -0.01 0.02 0.00 65 6 0.00 0.05 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 66 1 0.00 0.09 0.04 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 67 1 0.00 0.04 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 68 1 -0.02 0.02 0.04 0.01 0.00 -0.01 0.01 -0.01 -0.01 69 6 0.00 -0.03 0.06 -0.04 -0.05 0.06 -0.01 0.00 0.00 70 6 0.01 0.02 0.02 0.08 0.03 0.02 0.01 0.00 0.00 71 6 0.04 0.02 0.01 0.09 0.02 -0.02 0.00 0.00 0.00 72 6 0.04 -0.01 -0.03 0.09 -0.05 -0.08 0.00 0.00 0.00 73 6 0.02 -0.01 -0.03 -0.01 -0.01 -0.05 0.00 0.00 0.00 74 1 0.00 0.00 0.07 -0.09 -0.02 0.09 -0.01 0.00 0.00 75 1 0.04 0.00 0.01 0.09 -0.01 -0.04 0.00 0.00 0.00 76 1 0.03 -0.04 -0.01 0.08 -0.10 -0.06 0.01 0.00 -0.01 77 1 -0.03 0.04 -0.02 -0.05 0.09 -0.02 0.00 0.01 0.00 78 1 0.00 0.01 0.04 0.07 -0.03 0.08 0.01 0.00 0.00 79 8 0.02 -0.04 0.02 0.06 -0.03 0.08 0.00 0.00 0.01 80 8 -0.05 0.07 -0.02 -0.09 0.14 -0.09 0.00 0.01 -0.01 81 1 -0.09 0.09 -0.04 -0.22 0.26 -0.20 -0.01 0.01 -0.01 82 8 0.01 0.06 -0.02 0.01 0.09 -0.01 0.00 0.00 0.00 83 1 0.08 -0.02 0.10 0.08 -0.07 0.17 0.00 0.00 0.00 84 8 0.04 -0.03 -0.04 0.07 -0.14 -0.08 0.00 -0.01 0.00 85 1 0.05 -0.04 -0.05 0.09 -0.10 -0.11 0.00 -0.01 0.00 86 6 -0.03 -0.04 0.05 -0.07 -0.05 0.07 0.00 0.00 0.00 87 8 -0.03 0.08 0.06 -0.05 0.12 0.10 0.00 0.00 0.00 88 8 -0.04 -0.06 -0.04 -0.05 -0.11 -0.03 0.00 0.00 0.00 89 1 -0.06 0.09 0.15 -0.08 0.14 0.25 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 400.2264 409.4733 424.4488 Red. masses -- 2.6374 2.0282 3.0666 Frc consts -- 0.2489 0.2004 0.3255 IR Inten -- 4.0075 15.7107 69.5715 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.05 -0.03 2 6 0.00 0.02 -0.04 0.01 -0.01 0.03 0.01 0.01 0.03 3 6 -0.01 0.02 -0.02 0.02 -0.01 0.01 0.05 0.01 0.00 4 6 -0.02 0.00 0.01 0.02 0.01 -0.01 0.04 0.02 -0.04 5 6 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.02 0.01 -0.04 6 1 -0.05 0.05 -0.02 0.04 -0.03 0.01 0.11 0.00 0.02 7 1 -0.04 -0.02 0.01 0.03 0.01 -0.01 0.06 0.02 -0.05 8 1 -0.01 -0.04 0.00 0.01 0.02 -0.02 0.00 0.00 -0.09 9 1 -0.01 0.01 -0.04 0.01 -0.01 0.03 -0.01 0.01 0.02 10 8 -0.01 0.04 -0.04 0.00 -0.03 0.03 0.00 -0.02 0.02 11 8 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 12 8 0.03 -0.03 0.02 -0.02 0.02 -0.01 0.00 0.03 0.01 13 1 -0.27 0.14 -0.09 0.19 -0.10 0.06 -0.03 0.03 0.00 14 8 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 15 1 0.00 0.01 -0.02 -0.01 0.00 0.03 -0.06 0.04 0.09 16 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 -0.03 0.00 17 8 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.01 -0.01 0.03 18 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.02 19 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 20 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.04 -0.01 21 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.01 -0.04 22 1 -0.01 0.03 0.01 0.00 -0.01 0.00 -0.02 0.05 0.01 23 6 -0.01 0.00 -0.01 0.02 0.00 0.00 -0.02 0.01 -0.02 24 6 0.03 -0.01 0.06 -0.02 -0.03 -0.03 0.00 0.01 0.01 25 6 0.04 -0.06 0.04 -0.02 0.02 -0.02 -0.02 0.02 -0.02 26 6 0.03 -0.08 0.03 -0.05 0.08 -0.01 0.00 0.01 -0.03 27 6 -0.01 -0.04 0.01 0.01 0.04 -0.01 0.01 0.02 -0.02 28 1 0.04 0.02 -0.05 0.01 0.02 0.02 -0.04 -0.01 -0.02 29 1 0.00 -0.12 0.05 0.04 0.07 -0.04 -0.01 0.01 -0.04 30 1 -0.02 -0.10 0.06 -0.03 0.08 -0.02 0.03 0.02 -0.05 31 1 -0.04 -0.04 0.00 0.02 0.03 -0.01 0.02 0.01 -0.02 32 1 0.06 0.00 0.08 -0.04 -0.01 -0.03 0.05 0.00 0.02 33 8 -0.08 0.08 -0.01 0.04 -0.07 -0.02 0.04 -0.01 -0.01 34 8 0.01 -0.03 0.07 -0.02 -0.02 -0.05 -0.02 -0.01 0.04 35 8 0.02 0.00 -0.05 0.04 -0.03 -0.01 -0.05 0.02 0.05 36 1 0.01 0.08 0.01 -0.45 0.03 0.63 0.35 -0.11 -0.52 37 8 0.04 -0.02 -0.09 -0.06 0.04 0.09 0.01 -0.01 0.00 38 1 -0.04 -0.21 -0.06 0.01 0.20 0.07 0.00 0.02 0.02 39 6 -0.01 0.00 0.01 0.02 0.00 0.00 -0.02 0.00 0.00 40 8 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.01 0.02 41 8 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.04 0.00 42 6 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 0.02 0.02 43 1 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 44 1 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 0.03 0.02 45 1 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.01 0.02 0.01 46 6 0.02 0.03 0.02 0.00 0.02 0.01 -0.02 -0.02 0.00 47 6 -0.02 0.05 0.01 0.01 0.04 0.01 0.06 -0.02 0.01 48 6 -0.01 0.06 -0.04 0.02 0.04 -0.01 0.06 -0.01 0.01 49 6 0.01 0.05 -0.04 0.02 0.01 -0.01 0.03 -0.02 0.03 50 6 0.01 0.05 0.02 0.01 0.00 -0.01 -0.01 -0.02 0.01 51 1 0.03 -0.01 0.05 0.02 0.02 0.03 -0.02 -0.03 0.00 52 1 -0.03 0.08 -0.01 0.03 0.05 0.01 0.09 -0.03 -0.01 53 1 -0.01 0.06 -0.02 0.03 0.00 0.01 0.08 -0.04 0.02 54 1 0.02 0.10 0.01 0.06 -0.01 -0.02 -0.06 -0.02 0.02 55 1 -0.06 0.03 0.00 -0.02 0.03 0.00 0.04 -0.02 0.01 56 8 0.02 0.09 0.03 0.01 0.05 0.02 -0.04 -0.05 0.01 57 8 -0.03 0.00 0.04 0.00 0.00 0.03 0.05 0.05 0.04 58 8 -0.02 -0.03 -0.03 -0.03 -0.02 -0.02 0.01 0.01 -0.03 59 1 -0.11 -0.31 -0.01 -0.09 -0.21 -0.04 -0.10 -0.34 -0.07 60 8 0.00 0.01 -0.03 0.00 -0.02 -0.01 -0.04 0.06 -0.03 61 1 0.56 0.27 0.30 0.27 0.10 0.15 -0.22 -0.02 -0.21 62 6 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.02 63 8 0.00 -0.05 0.02 0.00 -0.02 0.01 0.00 0.00 -0.02 64 8 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 0.04 -0.01 65 6 0.00 -0.07 -0.01 0.01 -0.03 0.00 0.00 0.01 0.00 66 1 0.00 -0.10 -0.03 0.02 -0.04 0.00 -0.01 0.02 0.00 67 1 0.01 -0.07 -0.02 0.01 -0.04 -0.02 -0.01 0.02 0.01 68 1 0.01 -0.04 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.00 69 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 70 6 0.02 0.01 -0.01 0.00 0.01 -0.01 -0.04 0.02 -0.03 71 6 0.00 0.00 -0.04 -0.02 0.01 -0.04 -0.06 0.02 -0.10 72 6 0.01 -0.01 -0.04 0.01 0.00 -0.04 0.04 0.00 -0.08 73 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.05 0.02 0.05 74 1 -0.03 -0.03 -0.01 -0.01 -0.02 -0.01 0.04 -0.05 -0.02 75 1 0.02 0.02 -0.05 0.00 0.04 -0.05 -0.05 0.11 -0.08 76 1 0.03 0.00 -0.07 0.04 0.02 -0.08 0.10 0.10 -0.18 77 1 0.00 0.05 0.03 0.01 0.05 0.03 0.02 0.09 0.07 78 1 0.04 -0.03 0.00 0.03 -0.02 -0.01 0.02 -0.04 -0.04 79 8 0.00 0.04 0.06 -0.02 0.05 0.05 -0.08 0.12 0.11 80 8 0.00 0.03 -0.03 0.00 0.01 -0.01 0.01 0.00 0.01 81 1 -0.05 0.07 -0.07 -0.03 0.04 -0.03 -0.04 0.02 0.01 82 8 0.00 -0.01 0.02 0.00 -0.02 0.03 0.00 -0.06 0.07 83 1 -0.03 -0.02 0.01 -0.03 -0.01 0.00 -0.10 -0.01 -0.05 84 8 0.02 -0.06 -0.01 0.02 -0.04 -0.01 0.05 -0.05 -0.03 85 1 0.02 -0.01 -0.02 0.01 -0.01 0.00 0.01 -0.10 0.02 86 6 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 87 8 -0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.02 -0.06 -0.02 88 8 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.04 -0.01 89 1 0.00 -0.01 0.02 0.00 -0.03 -0.01 0.01 -0.09 -0.06 67 68 69 A A A Frequencies -- 427.8475 439.2657 448.5510 Red. masses -- 4.9328 4.4873 3.4493 Frc consts -- 0.5320 0.5101 0.4089 IR Inten -- 23.4087 9.3359 58.8844 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.13 0.07 0.00 0.01 0.00 0.01 0.00 0.00 2 6 -0.01 -0.01 -0.08 0.01 0.00 0.00 -0.01 0.00 -0.02 3 6 -0.13 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 4 6 -0.13 -0.05 0.11 -0.01 0.00 0.01 0.00 0.01 -0.01 5 6 -0.09 -0.04 0.12 -0.01 -0.01 0.01 0.02 0.02 0.01 6 1 -0.32 0.00 -0.05 -0.02 0.00 0.00 -0.01 0.02 -0.02 7 1 -0.18 -0.07 0.14 -0.01 0.00 0.01 -0.01 0.00 -0.01 8 1 -0.03 -0.02 0.26 -0.01 0.00 0.02 0.02 0.02 0.01 9 1 0.06 -0.03 -0.07 0.01 0.00 0.00 -0.02 0.00 -0.02 10 8 0.00 0.05 -0.08 0.00 0.00 0.00 0.00 0.02 -0.02 11 8 0.02 0.01 0.04 0.01 0.01 0.00 -0.01 -0.02 0.03 12 8 0.01 -0.08 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.00 13 1 0.05 -0.04 -0.01 0.02 -0.01 0.00 0.00 -0.04 0.00 14 8 0.11 0.07 -0.03 0.01 0.01 0.00 0.01 0.01 -0.01 15 1 0.15 -0.10 -0.25 0.01 -0.01 -0.02 0.02 -0.01 -0.01 16 6 0.06 0.09 0.00 0.00 0.01 0.00 0.02 -0.02 0.01 17 8 -0.02 0.02 -0.09 0.00 0.01 -0.01 0.00 -0.02 0.04 18 8 -0.03 0.00 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 19 6 0.01 -0.07 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 20 1 0.03 -0.11 0.04 0.00 -0.01 0.00 -0.01 0.03 -0.01 21 1 -0.03 -0.02 0.11 -0.01 0.00 0.02 0.01 -0.01 -0.05 22 1 0.06 -0.15 -0.02 0.01 -0.02 0.00 -0.02 0.05 0.01 23 6 0.05 -0.06 0.11 0.01 -0.01 0.03 -0.02 0.01 -0.02 24 6 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.03 0.00 25 6 0.01 0.05 -0.02 -0.01 0.03 -0.03 0.00 -0.04 0.01 26 6 0.05 0.00 -0.02 0.00 0.03 -0.03 -0.01 -0.05 0.02 27 6 0.02 -0.03 0.07 0.01 0.01 0.00 -0.03 -0.04 0.03 28 1 0.06 -0.04 0.12 0.01 0.00 0.03 -0.01 -0.01 -0.04 29 1 0.00 0.09 0.01 0.01 0.04 -0.04 -0.03 -0.03 0.04 30 1 0.09 0.05 -0.03 0.04 0.05 -0.05 -0.03 -0.05 0.05 31 1 0.00 0.05 0.11 0.01 0.04 0.02 -0.02 -0.06 0.02 32 1 -0.08 -0.07 -0.08 0.01 -0.04 -0.01 -0.04 0.04 -0.01 33 8 -0.05 -0.02 0.10 0.01 -0.02 0.02 -0.05 0.06 0.00 34 8 -0.04 0.00 -0.05 -0.03 -0.05 0.00 0.04 0.13 0.00 35 8 0.01 0.04 0.03 -0.03 0.02 0.04 0.06 -0.07 -0.08 36 1 0.00 0.02 0.03 0.16 -0.05 -0.23 -0.39 0.03 0.53 37 8 0.02 -0.04 -0.03 -0.01 -0.01 0.02 0.02 0.00 -0.03 38 1 -0.02 -0.14 -0.02 -0.01 0.01 0.03 0.01 -0.04 -0.04 39 6 0.09 -0.02 0.01 0.02 0.00 0.00 -0.01 0.01 -0.01 40 8 -0.01 -0.03 -0.08 0.00 -0.01 -0.02 0.01 0.00 0.01 41 8 0.04 0.12 0.02 0.01 0.02 0.00 0.00 0.00 0.01 42 6 0.01 -0.07 -0.05 0.00 -0.02 -0.01 0.00 0.01 0.00 43 1 0.03 -0.05 -0.03 0.01 -0.01 -0.01 -0.01 0.00 0.00 44 1 0.00 -0.11 -0.06 0.00 -0.03 -0.01 0.00 0.02 0.01 45 1 0.02 -0.07 -0.04 0.00 -0.02 -0.01 0.00 0.01 0.00 46 6 -0.04 -0.01 0.00 -0.01 0.00 0.01 0.01 0.01 0.03 47 6 0.03 0.01 0.00 0.02 0.00 0.01 0.06 -0.07 0.02 48 6 0.03 0.01 0.01 0.03 0.01 0.00 0.02 -0.03 0.02 49 6 0.01 -0.01 0.01 0.02 -0.01 0.01 0.02 0.03 0.04 50 6 -0.04 -0.02 -0.01 0.00 -0.02 0.00 0.02 0.06 0.05 51 1 -0.06 0.00 -0.02 0.00 -0.01 0.02 0.04 -0.03 0.08 52 1 0.04 0.01 0.01 0.05 0.00 -0.01 -0.01 -0.07 -0.03 53 1 0.05 -0.04 0.01 0.04 -0.03 0.02 0.03 0.06 -0.02 54 1 -0.02 -0.04 -0.01 0.01 -0.03 0.00 0.00 0.04 0.05 55 1 0.03 0.01 0.00 0.01 0.00 0.01 0.12 -0.10 0.02 56 8 -0.01 -0.02 -0.01 0.00 0.01 0.01 -0.07 -0.08 0.10 57 8 0.04 0.03 0.02 0.00 -0.03 0.01 0.06 -0.03 -0.03 58 8 -0.01 0.00 -0.01 0.02 0.03 -0.02 0.02 0.02 0.00 59 1 -0.04 -0.11 -0.03 -0.15 -0.49 -0.01 -0.01 -0.07 0.00 60 8 0.00 0.00 0.00 -0.03 0.03 -0.01 0.00 -0.02 0.03 61 1 -0.25 -0.11 -0.15 -0.01 0.04 -0.05 -0.41 -0.20 -0.17 62 6 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.03 0.02 -0.09 63 8 0.01 0.02 0.00 0.00 0.00 -0.01 -0.03 -0.06 -0.06 64 8 0.02 -0.03 0.01 0.00 0.02 -0.01 -0.04 0.16 -0.07 65 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.06 -0.02 66 1 -0.01 0.03 0.01 -0.01 0.00 0.00 0.01 -0.05 -0.01 67 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.03 -0.01 68 1 -0.01 0.02 0.01 0.00 -0.01 0.00 0.02 -0.09 0.00 69 6 0.01 -0.01 0.01 0.00 0.06 -0.01 0.04 0.00 0.03 70 6 -0.04 0.02 -0.02 0.16 -0.04 -0.03 -0.02 -0.01 0.00 71 6 -0.04 0.02 -0.06 -0.01 -0.04 -0.06 -0.03 0.02 -0.04 72 6 0.04 0.00 -0.05 -0.16 0.09 0.00 -0.02 0.03 -0.04 73 6 0.04 0.00 0.04 -0.03 0.09 -0.01 0.04 0.02 -0.01 74 1 0.04 -0.03 -0.01 -0.04 0.04 0.01 0.05 0.02 0.04 75 1 -0.04 0.07 -0.04 0.09 -0.05 -0.22 0.00 0.05 -0.07 76 1 0.07 0.06 -0.10 -0.12 0.11 -0.05 0.00 0.06 -0.07 77 1 0.01 0.05 0.05 0.03 0.06 -0.01 0.02 0.04 0.00 78 1 0.00 -0.01 -0.03 0.20 -0.09 -0.02 0.00 -0.02 0.00 79 8 -0.06 0.08 0.06 0.18 -0.05 -0.03 0.01 0.00 0.00 80 8 0.00 -0.01 0.02 0.06 0.05 -0.14 -0.01 -0.01 0.02 81 1 -0.02 0.00 0.02 0.05 0.08 -0.18 0.00 -0.02 0.04 82 8 0.00 -0.03 0.04 -0.03 -0.06 0.04 0.00 -0.01 0.03 83 1 -0.06 0.00 -0.03 -0.03 -0.12 0.09 -0.02 -0.01 0.01 84 8 0.04 -0.03 -0.03 -0.13 0.06 0.21 0.00 0.02 0.03 85 1 0.03 -0.05 -0.02 -0.21 0.10 0.31 -0.07 -0.06 0.12 86 6 0.00 -0.01 -0.01 -0.06 -0.02 0.01 0.01 -0.02 0.02 87 8 -0.01 -0.04 -0.01 -0.04 0.01 0.04 -0.02 -0.01 0.00 88 8 0.00 -0.02 -0.01 0.01 -0.11 -0.06 -0.01 -0.02 -0.03 89 1 0.01 -0.05 -0.04 -0.02 0.00 0.09 0.00 -0.02 0.00 70 71 72 A A A Frequencies -- 452.1746 454.0443 460.4961 Red. masses -- 5.5164 4.4211 4.3439 Frc consts -- 0.6645 0.5370 0.5427 IR Inten -- 26.4802 38.2774 29.6093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 -0.04 0.00 0.04 0.02 0.05 0.05 0.03 2 6 -0.04 -0.03 0.01 0.02 0.02 0.00 -0.02 0.04 0.04 3 6 0.02 -0.03 -0.07 0.00 0.01 0.03 0.04 0.07 0.06 4 6 0.06 0.08 -0.04 -0.02 -0.03 0.02 0.02 -0.05 -0.07 5 6 0.08 0.14 0.02 -0.03 -0.06 -0.01 0.07 -0.10 -0.10 6 1 0.10 -0.04 -0.05 -0.03 0.01 0.02 0.14 0.06 0.08 7 1 0.10 0.10 -0.09 -0.03 -0.04 0.04 -0.05 -0.08 -0.03 8 1 0.06 0.16 -0.01 -0.02 -0.07 0.00 0.06 -0.13 -0.11 9 1 -0.03 -0.08 0.08 0.03 0.03 -0.03 -0.07 0.10 -0.02 10 8 0.00 0.06 0.04 0.00 -0.03 -0.01 0.05 -0.11 0.03 11 8 -0.09 0.04 0.05 0.03 0.01 -0.01 -0.04 0.04 0.00 12 8 -0.09 -0.05 -0.03 0.04 0.02 0.01 0.13 0.09 0.06 13 1 0.07 -0.25 0.01 0.03 0.07 0.01 0.10 0.16 0.06 14 8 0.05 0.03 0.01 -0.02 -0.02 0.00 -0.12 -0.09 -0.04 15 1 0.08 -0.02 0.05 -0.04 0.02 -0.01 -0.18 0.07 0.07 16 6 0.03 -0.13 0.00 -0.01 0.05 0.00 -0.03 0.08 0.01 17 8 0.02 -0.11 0.18 -0.01 0.05 -0.07 -0.01 0.07 -0.10 18 8 0.06 0.03 -0.10 -0.02 -0.01 0.04 -0.03 -0.03 0.09 19 6 -0.02 0.07 -0.02 0.01 -0.03 0.01 0.01 -0.03 0.01 20 1 -0.05 0.14 -0.05 0.02 -0.06 0.02 0.03 -0.06 0.02 21 1 0.04 -0.03 -0.24 -0.02 0.01 0.10 -0.01 0.03 0.13 22 1 -0.11 0.26 0.04 0.05 -0.11 -0.02 0.06 -0.14 -0.02 23 6 -0.04 0.00 0.10 0.03 -0.02 0.03 -0.05 0.01 0.06 24 6 0.01 -0.03 0.03 0.00 -0.04 -0.01 0.00 -0.01 0.03 25 6 0.00 0.04 -0.11 -0.01 0.04 -0.04 0.00 0.00 -0.06 26 6 -0.03 0.01 -0.12 0.00 0.06 -0.03 -0.03 -0.03 -0.07 27 6 -0.10 0.01 0.02 0.03 0.03 0.00 -0.09 0.01 0.00 28 1 -0.05 0.07 0.16 0.04 0.00 0.02 -0.06 0.06 0.10 29 1 0.09 0.05 -0.18 0.03 0.05 -0.08 0.04 0.00 -0.09 30 1 0.05 -0.01 -0.19 0.05 0.10 -0.06 0.00 -0.06 -0.11 31 1 -0.09 0.13 0.09 0.03 0.06 0.02 -0.11 0.08 0.03 32 1 0.04 -0.15 -0.01 0.04 -0.07 0.00 0.01 -0.08 0.00 33 8 -0.11 0.04 0.13 0.00 -0.04 0.00 -0.10 0.06 0.10 34 8 0.00 -0.06 0.03 -0.04 -0.11 0.01 0.02 0.02 0.03 35 8 -0.02 -0.01 0.02 -0.05 0.03 0.07 0.01 -0.04 -0.02 36 1 0.11 -0.11 -0.20 0.22 -0.07 -0.34 -0.06 -0.07 0.04 37 8 0.00 -0.06 0.02 -0.03 0.00 0.04 0.01 -0.05 -0.01 38 1 -0.02 0.03 0.07 -0.02 0.06 0.06 0.04 0.06 -0.01 39 6 0.10 0.00 -0.02 0.02 -0.01 0.01 0.06 0.00 -0.02 40 8 0.01 -0.05 -0.09 0.00 0.00 -0.02 0.01 -0.03 -0.05 41 8 0.07 0.15 0.04 0.00 0.01 -0.01 0.05 0.10 0.03 42 6 0.00 -0.09 -0.07 0.00 -0.02 -0.01 0.00 -0.06 -0.04 43 1 0.02 -0.08 -0.05 0.01 -0.01 0.00 0.01 -0.05 -0.03 44 1 0.00 -0.11 -0.08 0.00 -0.03 -0.01 0.00 -0.06 -0.05 45 1 0.01 -0.10 -0.06 0.00 -0.02 -0.01 0.00 -0.06 -0.04 46 6 0.03 0.01 0.01 0.02 0.04 0.07 0.02 0.00 -0.01 47 6 -0.01 0.01 0.01 0.03 -0.01 0.04 0.00 -0.01 0.00 48 6 0.00 0.00 0.01 0.01 0.02 0.02 0.00 -0.02 0.00 49 6 0.02 -0.01 -0.01 0.04 0.02 -0.01 0.01 0.00 -0.01 50 6 0.04 -0.01 0.00 0.06 0.01 0.02 0.02 0.01 0.00 51 1 0.04 0.00 0.03 0.07 -0.02 0.17 0.02 0.00 -0.01 52 1 0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.02 53 1 0.02 -0.01 -0.01 0.05 0.02 -0.02 0.00 0.01 -0.01 54 1 0.04 0.01 -0.01 0.12 0.04 0.00 0.00 0.03 0.00 55 1 -0.01 0.00 0.01 0.09 -0.04 0.04 -0.01 -0.02 0.00 56 8 0.01 0.02 0.02 -0.02 0.05 0.15 0.00 -0.01 0.00 57 8 -0.02 -0.02 -0.01 -0.01 -0.13 -0.06 0.01 0.03 0.02 58 8 -0.02 0.00 0.00 0.00 0.04 0.00 -0.03 -0.05 0.00 59 1 0.00 0.04 -0.03 -0.18 -0.50 0.00 0.20 0.62 -0.05 60 8 0.00 0.02 -0.03 0.00 0.02 -0.04 0.01 0.01 -0.01 61 1 0.14 0.09 0.02 0.14 0.09 0.03 0.05 0.03 0.00 62 6 0.01 0.00 -0.02 -0.01 0.01 -0.10 0.00 0.00 0.00 63 8 -0.01 -0.01 0.00 -0.02 -0.08 -0.05 -0.01 0.00 0.00 64 8 -0.01 0.02 -0.01 -0.04 0.16 -0.06 -0.01 0.00 0.00 65 6 0.00 -0.02 0.00 0.00 -0.09 -0.02 0.00 0.00 0.00 66 1 0.00 -0.02 -0.01 -0.01 -0.09 -0.02 0.01 -0.01 0.00 67 1 0.00 -0.01 -0.01 0.00 -0.07 -0.01 0.00 0.00 0.00 68 1 0.00 -0.02 -0.01 0.02 -0.10 -0.02 0.00 0.00 0.00 69 6 -0.01 -0.01 -0.01 0.02 -0.03 0.00 0.00 0.00 0.01 70 6 -0.01 0.00 0.01 -0.05 -0.01 0.05 0.01 0.00 -0.01 71 6 0.01 0.00 0.02 0.02 0.03 0.05 -0.01 0.00 -0.02 72 6 0.01 -0.02 0.01 0.00 -0.03 -0.01 0.00 0.02 0.00 73 6 -0.01 -0.02 -0.02 -0.01 -0.05 -0.08 0.01 0.02 0.02 74 1 -0.02 0.00 0.00 0.00 0.02 0.04 0.02 0.00 0.01 75 1 0.00 -0.01 0.03 0.01 0.01 0.06 0.00 0.01 -0.03 76 1 -0.01 -0.05 0.03 -0.02 -0.11 0.03 0.01 0.05 -0.02 77 1 -0.01 -0.02 -0.02 -0.01 -0.05 -0.07 0.00 0.02 0.02 78 1 -0.03 0.01 0.02 -0.11 0.03 0.07 0.03 -0.01 -0.02 79 8 -0.01 -0.02 -0.01 -0.01 -0.07 -0.05 0.00 0.01 0.01 80 8 -0.01 0.00 0.01 -0.05 -0.03 0.08 0.01 0.01 -0.02 81 1 -0.01 0.00 0.01 -0.04 -0.04 0.09 0.02 0.00 -0.01 82 8 0.00 0.02 -0.02 0.02 0.06 -0.04 0.00 -0.02 0.02 83 1 0.02 0.02 -0.01 0.04 0.09 -0.05 -0.02 -0.02 0.01 84 8 0.01 0.00 -0.02 0.02 0.02 -0.05 -0.01 0.00 0.01 85 1 0.02 0.01 -0.03 0.02 0.01 -0.04 -0.02 -0.01 0.03 86 6 0.01 0.01 0.00 0.05 0.01 0.02 -0.01 -0.02 0.01 87 8 0.01 0.01 0.00 0.02 0.04 -0.01 -0.01 -0.01 0.00 88 8 0.00 0.02 0.01 -0.01 0.07 0.03 0.00 -0.03 -0.02 89 1 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.02 0.01 73 74 75 A A A Frequencies -- 463.9940 484.4921 497.0278 Red. masses -- 1.6769 5.2348 4.9471 Frc consts -- 0.2127 0.7240 0.7200 IR Inten -- 104.4297 5.8041 6.7005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.04 0.02 0.07 0.07 0.04 2 6 0.01 -0.01 -0.01 0.01 0.01 -0.05 -0.05 0.03 -0.04 3 6 -0.01 -0.02 -0.01 -0.01 0.02 -0.03 -0.03 0.08 -0.03 4 6 -0.01 0.00 0.02 -0.02 -0.02 0.02 -0.06 -0.03 -0.03 5 6 -0.03 0.01 0.02 -0.02 -0.03 0.02 0.02 -0.01 0.03 6 1 -0.04 -0.01 -0.02 -0.08 0.06 -0.03 -0.05 0.13 -0.03 7 1 0.01 0.01 0.02 -0.04 -0.03 0.04 -0.14 -0.08 -0.03 8 1 -0.02 0.02 0.03 -0.01 -0.02 0.04 0.04 0.01 0.09 9 1 0.03 -0.02 0.00 0.02 0.02 -0.07 -0.08 0.07 -0.09 10 8 -0.01 0.02 -0.01 -0.01 0.04 -0.06 0.00 0.03 -0.08 11 8 0.02 -0.01 0.00 0.02 -0.05 0.08 -0.04 -0.08 0.16 12 8 -0.03 -0.02 -0.01 0.01 0.00 0.00 0.07 0.02 0.03 13 1 -0.01 -0.03 -0.01 0.07 -0.06 0.02 0.15 -0.05 0.05 14 8 0.03 0.02 0.01 0.01 0.01 -0.01 -0.04 -0.03 -0.08 15 1 0.04 -0.01 -0.02 0.01 -0.01 -0.04 -0.04 -0.03 -0.10 16 6 0.00 -0.01 0.00 0.03 0.02 0.01 0.09 0.02 0.03 17 8 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.05 0.04 18 8 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 -0.05 19 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 0.00 21 1 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.02 -0.05 22 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.04 0.01 23 6 0.02 -0.01 -0.01 0.02 0.01 -0.02 0.01 0.03 -0.05 24 6 0.00 -0.01 0.00 0.03 -0.01 -0.01 0.06 0.01 0.02 25 6 -0.01 0.01 -0.01 -0.05 0.01 -0.11 -0.05 0.01 -0.12 26 6 0.01 0.03 0.00 -0.03 0.08 -0.05 -0.03 0.07 -0.06 27 6 0.04 0.01 0.00 0.04 -0.01 0.08 0.03 -0.03 0.10 28 1 0.04 -0.01 -0.03 0.08 -0.02 -0.10 0.06 -0.03 -0.12 29 1 0.00 0.01 -0.01 0.04 0.02 -0.18 0.06 0.02 -0.21 30 1 0.02 0.05 0.00 0.09 0.18 -0.10 0.10 0.18 -0.13 31 1 0.04 0.00 0.00 0.10 -0.02 0.11 0.16 -0.07 0.16 32 1 0.02 0.00 0.01 0.12 -0.03 0.03 0.16 0.01 0.07 33 8 0.02 -0.02 -0.03 -0.02 0.04 -0.06 0.04 0.05 -0.05 34 8 -0.02 -0.04 0.02 0.03 0.00 0.07 0.04 0.00 0.09 35 8 -0.02 0.01 0.03 -0.03 -0.09 0.02 -0.02 -0.09 0.01 36 1 0.08 -0.03 -0.12 -0.09 -0.19 0.01 -0.07 -0.21 -0.02 37 8 -0.01 0.01 0.02 -0.04 0.02 0.07 -0.03 0.02 0.07 38 1 -0.02 0.00 0.02 -0.08 0.06 0.12 -0.09 0.03 0.13 39 6 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.05 0.01 -0.01 40 8 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.04 41 8 -0.01 -0.03 -0.01 -0.01 -0.04 -0.01 -0.02 -0.06 -0.01 42 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 43 1 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 44 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.00 45 1 0.00 0.01 0.01 0.00 0.01 0.00 0.01 0.03 0.01 46 6 0.00 0.02 0.03 0.09 0.01 0.02 0.03 -0.02 -0.07 47 6 0.01 0.00 0.00 -0.02 -0.07 0.00 -0.03 0.01 0.03 48 6 0.00 -0.01 0.00 0.03 -0.09 -0.03 0.00 0.00 0.05 49 6 0.02 0.01 -0.02 0.00 -0.02 0.06 0.04 0.00 -0.03 50 6 0.01 0.02 0.01 0.08 0.01 0.09 0.01 0.00 -0.03 51 1 0.00 0.00 0.05 0.07 -0.02 0.01 0.03 0.00 -0.09 52 1 0.00 0.01 0.04 0.08 -0.12 -0.07 -0.02 -0.01 0.04 53 1 0.02 0.02 -0.03 -0.06 0.03 0.03 0.06 -0.01 -0.03 54 1 0.03 0.04 0.00 0.07 0.01 0.09 -0.10 0.03 -0.01 55 1 0.01 -0.03 0.00 -0.05 -0.12 -0.01 -0.04 0.08 0.03 56 8 0.00 0.02 0.04 0.09 -0.02 0.02 -0.04 -0.04 -0.08 57 8 0.02 0.00 0.01 -0.04 0.08 0.00 -0.03 0.02 0.02 58 8 -0.05 -0.08 0.00 0.07 -0.03 -0.05 -0.06 0.03 0.03 59 1 0.28 0.87 -0.07 0.12 0.14 -0.02 -0.10 -0.12 -0.04 60 8 0.01 0.01 -0.03 -0.09 0.05 0.02 0.05 0.00 -0.05 61 1 0.17 0.08 0.05 -0.09 0.05 -0.09 0.17 0.06 0.03 62 6 0.00 0.00 -0.03 0.03 0.01 -0.05 0.03 0.00 0.03 63 8 0.00 -0.03 -0.01 -0.03 -0.02 -0.03 -0.01 0.03 0.03 64 8 -0.01 0.04 -0.02 -0.03 0.07 -0.02 0.00 -0.06 0.03 65 6 0.00 -0.04 -0.01 0.01 -0.01 -0.01 0.00 0.04 0.00 66 1 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.02 0.02 0.01 67 1 0.00 -0.03 -0.01 0.01 0.02 -0.01 0.01 0.05 -0.01 68 1 0.00 -0.03 -0.01 0.02 -0.03 0.00 0.00 0.05 0.00 69 6 0.03 -0.01 0.03 -0.12 0.04 -0.10 0.03 -0.02 0.01 70 6 0.00 0.00 -0.01 0.06 0.06 -0.04 -0.03 -0.06 0.04 71 6 -0.02 0.01 -0.03 0.05 -0.07 0.09 -0.02 0.04 -0.06 72 6 -0.01 0.03 -0.02 0.03 -0.08 0.15 0.00 0.06 -0.10 73 6 0.03 0.02 0.02 -0.07 -0.05 0.05 0.02 0.06 -0.04 74 1 0.04 0.02 0.03 -0.11 -0.08 -0.14 -0.02 0.00 0.04 75 1 0.00 0.04 -0.06 -0.05 -0.15 0.21 0.05 0.07 -0.15 76 1 0.01 0.06 -0.05 -0.05 -0.13 0.24 0.05 0.08 -0.17 77 1 0.02 0.04 0.02 -0.07 -0.17 -0.01 0.04 0.15 0.01 78 1 0.02 -0.01 -0.02 0.08 0.06 -0.06 -0.06 -0.07 0.07 79 8 0.01 0.00 0.00 -0.06 0.10 0.06 0.04 -0.10 -0.05 80 8 0.00 0.00 0.00 0.08 0.03 -0.11 -0.05 -0.03 0.09 81 1 0.02 -0.02 0.02 0.09 0.06 -0.16 -0.25 0.09 0.00 82 8 0.00 -0.01 0.02 -0.01 -0.02 -0.06 0.00 0.02 0.05 83 1 -0.02 0.00 0.00 0.08 -0.05 0.03 -0.04 0.00 0.03 84 8 -0.01 0.00 0.02 -0.01 0.01 -0.04 0.02 -0.03 0.02 85 1 -0.03 0.00 0.04 0.04 -0.08 -0.11 -0.02 0.01 0.06 86 6 0.01 -0.03 0.03 -0.09 0.05 -0.08 0.04 0.00 0.01 87 8 -0.02 0.00 0.00 0.02 -0.01 0.03 0.02 0.02 -0.02 88 8 -0.01 -0.02 -0.04 0.02 -0.03 0.05 0.00 0.04 0.01 89 1 0.01 -0.03 0.01 -0.03 0.03 0.01 0.02 0.01 0.00 76 77 78 A A A Frequencies -- 504.2879 505.7221 518.3016 Red. masses -- 6.1920 3.4378 1.6103 Frc consts -- 0.9278 0.5180 0.2549 IR Inten -- 6.7852 32.5821 58.5203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.04 0.02 0.02 0.01 0.00 0.00 0.00 2 6 0.12 -0.03 -0.04 -0.03 0.01 0.01 0.01 0.00 -0.01 3 6 0.06 -0.10 -0.01 -0.02 0.03 0.00 0.01 -0.01 -0.01 4 6 0.11 0.01 0.12 -0.03 0.00 -0.03 0.02 0.00 0.02 5 6 -0.06 -0.07 -0.02 0.01 0.02 0.01 0.00 -0.02 -0.01 6 1 -0.04 -0.09 -0.03 0.00 0.03 0.01 -0.01 0.00 -0.01 7 1 0.24 0.09 0.17 -0.07 -0.03 -0.05 0.03 0.01 0.03 8 1 -0.10 -0.12 -0.14 0.03 0.03 0.04 -0.01 -0.03 -0.03 9 1 0.20 -0.08 -0.01 -0.05 0.02 0.00 0.02 -0.01 -0.01 10 8 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 11 8 0.12 0.06 -0.09 -0.03 -0.02 0.04 0.01 0.00 0.01 12 8 -0.13 -0.03 -0.05 0.04 0.01 0.01 -0.02 0.00 -0.01 13 1 -0.15 -0.07 -0.07 0.05 0.02 0.02 -0.01 -0.02 -0.01 14 8 0.08 0.08 0.17 -0.02 -0.02 -0.05 0.01 0.01 0.03 15 1 0.09 0.06 0.16 -0.03 -0.02 -0.05 0.01 0.01 0.03 16 6 -0.10 0.03 -0.03 0.03 -0.01 0.01 -0.01 0.01 0.00 17 8 0.00 0.09 -0.10 0.00 -0.03 0.03 0.00 0.01 -0.01 18 8 -0.02 -0.01 0.09 0.00 0.00 -0.03 0.00 0.00 0.01 19 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.06 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.01 21 1 -0.04 0.04 0.14 0.01 -0.01 -0.04 -0.01 0.01 0.02 22 1 0.05 -0.12 -0.02 -0.01 0.03 0.00 0.01 -0.02 0.00 23 6 0.00 0.01 0.02 0.01 0.00 -0.01 -0.01 0.01 0.00 24 6 0.01 -0.01 0.06 0.00 0.01 0.01 0.02 0.00 0.00 25 6 -0.05 -0.03 -0.08 0.00 0.01 0.00 0.00 -0.01 -0.03 26 6 -0.02 0.02 -0.06 0.01 0.00 0.00 -0.01 0.01 -0.01 27 6 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 28 1 0.05 0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 29 1 0.01 -0.04 -0.14 0.00 0.02 0.00 0.02 -0.02 -0.05 30 1 0.05 0.05 -0.10 0.01 0.00 -0.01 0.01 0.03 -0.02 31 1 -0.07 0.08 -0.03 0.04 -0.02 0.02 0.00 0.00 0.02 32 1 0.07 -0.03 0.08 0.01 0.02 0.02 0.03 -0.01 0.01 33 8 -0.10 0.09 0.02 0.03 -0.02 -0.01 -0.01 0.03 0.00 34 8 0.03 0.02 0.10 -0.03 -0.03 0.01 0.03 0.01 0.01 35 8 -0.03 -0.12 -0.02 0.01 0.01 0.00 -0.01 -0.03 0.00 36 1 -0.14 -0.19 0.06 0.01 0.01 -0.01 -0.01 -0.04 -0.01 37 8 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 0.02 38 1 -0.03 0.05 0.06 0.00 -0.02 0.00 -0.02 0.02 0.03 39 6 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 40 8 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 41 8 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 42 6 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 43 1 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 44 1 0.00 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 45 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 46 6 0.07 -0.02 -0.09 -0.02 0.00 -0.03 0.01 0.00 0.00 47 6 0.01 -0.05 0.04 0.05 0.00 0.01 -0.04 0.03 -0.02 48 6 -0.03 -0.02 0.10 -0.02 0.05 0.09 0.00 -0.01 -0.04 49 6 0.07 0.06 -0.05 0.05 0.06 -0.06 -0.03 -0.03 0.02 50 6 0.03 0.07 -0.04 -0.02 0.04 -0.06 0.01 -0.03 0.02 51 1 0.05 -0.03 -0.11 -0.01 0.00 -0.02 0.02 0.02 0.01 52 1 -0.13 -0.05 0.06 -0.13 0.04 0.09 0.05 0.00 -0.03 53 1 0.11 0.07 -0.09 0.12 0.03 -0.08 -0.06 -0.02 0.03 54 1 -0.10 0.10 -0.02 -0.06 0.06 -0.06 0.01 -0.03 0.02 55 1 0.06 0.04 0.06 0.15 0.06 0.03 -0.07 0.01 -0.02 56 8 -0.04 -0.13 -0.07 -0.08 -0.07 0.00 0.00 0.04 0.00 57 8 0.00 0.04 -0.01 0.05 -0.07 -0.06 -0.03 0.01 0.01 58 8 -0.10 0.09 0.09 -0.10 0.07 0.09 0.04 -0.02 -0.03 59 1 -0.14 -0.11 -0.03 -0.13 -0.07 0.00 0.02 -0.07 0.02 60 8 0.09 -0.02 -0.06 0.10 -0.03 -0.06 -0.03 0.01 0.03 61 1 0.14 -0.01 0.06 0.17 -0.01 0.10 -0.07 0.00 -0.04 62 6 0.06 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 63 8 -0.03 0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.01 64 8 -0.02 -0.03 0.02 0.00 -0.02 0.00 0.01 -0.01 0.01 65 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.01 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 69 6 -0.01 0.00 -0.02 0.03 0.02 0.03 0.03 -0.01 0.05 70 6 0.00 -0.01 0.00 0.01 0.07 -0.04 0.00 0.00 0.01 71 6 0.00 0.00 0.00 0.01 -0.02 0.05 0.00 0.00 -0.02 72 6 0.01 0.01 -0.01 -0.01 -0.06 0.09 0.00 0.01 -0.03 73 6 0.00 0.02 -0.02 -0.01 -0.08 0.02 -0.01 0.01 -0.01 74 1 -0.02 -0.01 -0.02 0.06 0.05 0.02 0.00 0.03 0.08 75 1 0.00 0.00 -0.01 -0.06 -0.05 0.13 0.02 0.00 -0.05 76 1 0.01 0.01 -0.01 -0.06 -0.08 0.14 0.01 0.01 -0.05 77 1 0.01 0.01 -0.02 -0.03 -0.17 -0.04 -0.02 0.04 0.01 78 1 0.00 -0.02 0.01 0.06 0.08 -0.08 0.03 0.02 -0.02 79 8 0.00 -0.01 0.00 -0.02 0.11 0.05 0.03 -0.02 0.01 80 8 0.00 -0.01 0.01 0.02 0.05 -0.08 -0.07 0.06 -0.01 81 1 -0.06 0.03 -0.02 0.57 -0.35 0.24 0.62 -0.49 0.47 82 8 0.00 -0.01 0.01 0.01 -0.02 -0.06 0.01 0.00 -0.01 83 1 0.00 -0.01 0.01 0.00 0.06 -0.13 -0.11 0.08 -0.16 84 8 0.01 0.00 0.01 -0.01 0.05 0.00 0.01 -0.01 0.00 85 1 -0.01 -0.04 0.03 0.01 0.04 -0.02 0.01 0.03 -0.01 86 6 -0.01 0.01 -0.01 -0.01 -0.03 0.03 0.04 -0.02 0.03 87 8 0.01 0.00 0.01 -0.04 -0.02 0.01 -0.01 -0.01 -0.02 88 8 0.00 0.00 0.01 -0.02 -0.05 -0.04 0.00 0.01 -0.02 89 1 0.00 0.01 0.01 -0.02 -0.04 0.00 0.02 -0.04 -0.02 79 80 81 A A A Frequencies -- 531.5311 542.7818 555.6940 Red. masses -- 4.4694 3.9799 5.6931 Frc consts -- 0.7440 0.6908 1.0358 IR Inten -- 6.2223 1.1422 3.9386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.01 -0.01 2 6 0.00 0.01 0.04 0.00 0.00 0.01 0.12 0.05 0.10 3 6 -0.03 0.00 0.03 -0.01 0.00 0.01 -0.05 -0.05 0.12 4 6 -0.05 -0.01 -0.03 -0.01 0.00 -0.01 -0.13 -0.07 -0.03 5 6 -0.02 0.05 0.02 -0.01 0.02 0.01 -0.14 0.14 0.11 6 1 0.00 -0.02 0.03 0.00 -0.01 0.01 -0.06 -0.09 0.11 7 1 -0.06 -0.02 -0.07 -0.01 0.00 -0.02 -0.10 -0.06 -0.17 8 1 0.00 0.08 0.08 0.00 0.03 0.02 -0.07 0.29 0.29 9 1 -0.01 0.01 0.04 0.01 0.00 0.02 0.17 0.03 0.12 10 8 0.00 -0.02 0.04 0.00 -0.01 0.02 -0.02 -0.04 0.11 11 8 0.01 0.02 -0.04 0.01 0.01 -0.02 0.17 0.06 -0.18 12 8 0.04 0.01 0.01 0.01 0.00 0.00 0.08 0.03 0.02 13 1 0.01 0.07 0.01 0.01 0.02 0.00 0.03 0.22 0.03 14 8 -0.02 -0.02 -0.06 -0.01 0.00 -0.02 -0.06 -0.03 -0.17 15 1 -0.02 -0.03 -0.07 0.00 -0.01 -0.02 -0.03 -0.11 -0.24 16 6 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.06 -0.01 17 8 0.01 -0.02 0.03 0.00 0.00 0.01 0.03 -0.05 0.06 18 8 0.01 0.01 -0.03 0.00 0.00 0.00 0.02 0.04 -0.06 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 20 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.03 -0.04 21 1 0.01 -0.01 -0.04 0.00 0.00 -0.01 0.03 -0.04 -0.10 22 1 -0.01 0.03 0.00 0.00 0.01 0.00 -0.03 0.07 0.01 23 6 0.02 -0.03 0.02 0.01 -0.01 0.00 0.07 -0.01 0.05 24 6 -0.03 -0.05 -0.01 -0.05 0.04 -0.01 -0.01 0.00 0.03 25 6 0.03 0.01 0.05 -0.03 0.02 0.02 -0.04 -0.04 -0.03 26 6 0.02 0.00 0.03 0.01 -0.02 0.01 0.02 0.02 0.00 27 6 0.02 0.02 -0.03 0.00 -0.01 -0.02 0.09 0.06 -0.03 28 1 0.03 0.01 0.03 0.01 0.00 0.01 0.14 0.03 0.00 29 1 0.00 0.01 0.07 -0.07 0.04 0.07 -0.04 -0.08 -0.06 30 1 -0.02 -0.02 0.05 0.00 -0.04 0.01 0.05 0.07 -0.01 31 1 -0.01 0.03 -0.04 -0.01 -0.01 -0.03 -0.05 0.12 -0.08 32 1 -0.04 -0.05 -0.01 -0.07 0.05 -0.01 0.01 0.01 0.04 33 8 -0.02 -0.07 -0.03 0.01 0.00 0.01 -0.09 0.08 0.00 34 8 -0.08 -0.09 -0.01 -0.02 0.07 0.01 0.05 0.05 0.05 35 8 0.00 0.06 0.02 0.02 0.00 -0.01 -0.05 -0.10 -0.02 36 1 0.02 0.12 0.04 -0.04 -0.02 0.04 -0.10 -0.14 0.01 37 8 0.00 0.00 -0.01 0.02 0.00 -0.03 -0.01 -0.01 0.01 38 1 0.04 0.02 -0.04 0.02 -0.04 -0.04 0.10 0.15 -0.06 39 6 0.03 -0.02 0.02 0.00 -0.01 0.01 0.02 -0.03 0.05 40 8 0.00 0.01 -0.02 0.00 0.00 0.00 -0.03 0.00 -0.01 41 8 0.00 0.03 0.00 -0.01 0.00 0.00 -0.02 -0.02 -0.04 42 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 43 1 0.01 0.02 0.02 0.00 0.01 0.01 0.01 -0.01 0.00 44 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.05 -0.02 45 1 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 0.00 0.00 46 6 0.13 0.00 -0.03 -0.08 -0.01 0.02 0.02 0.00 -0.02 47 6 -0.01 -0.13 0.04 0.06 0.01 0.03 -0.03 0.03 -0.01 48 6 -0.12 -0.07 0.00 0.13 0.01 0.07 0.05 -0.01 0.00 49 6 -0.07 0.10 -0.03 0.13 -0.04 0.02 0.04 -0.03 0.03 50 6 0.03 0.10 0.01 -0.04 -0.02 0.01 0.02 -0.01 0.02 51 1 0.05 -0.09 -0.06 -0.09 0.01 0.00 0.03 0.01 -0.01 52 1 -0.28 -0.13 -0.08 0.19 0.01 0.07 0.11 0.00 0.01 53 1 -0.17 0.20 -0.08 0.25 -0.11 0.02 0.05 -0.03 0.02 54 1 0.08 0.11 -0.01 -0.07 -0.02 0.02 -0.04 -0.01 0.03 55 1 0.00 -0.13 0.05 0.04 0.04 0.03 -0.05 0.04 -0.01 56 8 0.12 -0.10 -0.02 -0.02 -0.01 0.01 -0.04 0.02 -0.02 57 8 -0.01 0.16 0.01 0.01 -0.07 0.04 -0.03 -0.01 0.00 58 8 0.01 0.06 0.05 -0.06 -0.03 -0.02 0.01 -0.02 -0.03 59 1 -0.03 -0.01 0.13 0.05 0.18 -0.20 0.01 -0.04 -0.06 60 8 0.00 -0.04 0.04 0.02 0.03 -0.08 -0.02 0.02 0.00 61 1 0.03 -0.04 0.20 0.07 0.06 -0.14 -0.08 -0.01 -0.10 62 6 0.10 0.01 -0.06 -0.05 0.00 0.01 0.01 0.00 0.01 63 8 -0.05 -0.01 -0.02 0.02 0.00 -0.01 0.00 0.01 0.01 64 8 -0.06 0.04 -0.01 0.02 0.00 -0.01 0.00 -0.02 0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 66 1 0.02 -0.02 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 67 1 0.01 0.06 -0.01 -0.01 -0.02 0.01 0.00 0.01 -0.01 68 1 0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 69 6 -0.04 0.01 -0.04 -0.13 -0.02 -0.15 0.02 -0.01 0.05 70 6 0.00 -0.05 0.02 0.03 -0.04 0.06 0.00 0.01 -0.01 71 6 -0.01 -0.01 -0.04 0.03 -0.02 0.00 0.00 0.01 0.00 72 6 0.05 0.06 -0.03 0.01 0.02 -0.04 -0.02 -0.02 0.00 73 6 0.02 0.10 -0.01 0.00 0.04 -0.03 -0.03 -0.03 0.00 74 1 -0.08 -0.09 -0.06 -0.16 -0.28 -0.22 0.01 0.08 0.08 75 1 0.02 -0.02 -0.08 0.06 -0.06 -0.07 0.00 0.01 0.01 76 1 0.08 0.12 -0.08 0.01 -0.01 -0.04 -0.02 -0.05 0.01 77 1 0.02 0.14 0.01 0.06 0.07 0.01 -0.04 -0.03 0.00 78 1 0.02 -0.05 0.01 0.03 -0.04 0.06 0.00 0.02 -0.01 79 8 0.03 -0.04 0.01 0.03 -0.06 0.02 -0.01 0.00 -0.01 80 8 -0.07 0.02 0.03 -0.08 0.03 0.01 0.01 0.01 -0.01 81 1 0.28 -0.27 0.29 0.32 -0.28 0.27 -0.03 0.05 -0.05 82 8 -0.01 -0.03 0.03 0.00 -0.01 0.00 0.01 0.02 -0.01 83 1 -0.12 -0.02 -0.06 -0.08 0.01 -0.07 0.02 0.02 0.00 84 8 0.01 -0.04 -0.01 0.01 -0.02 0.00 0.00 0.01 0.00 85 1 -0.01 -0.18 0.03 0.01 0.04 -0.01 0.00 0.05 0.00 86 6 -0.04 0.04 -0.06 -0.15 0.09 -0.16 0.06 -0.03 0.05 87 8 0.03 0.00 0.01 0.08 0.05 0.05 -0.02 -0.01 -0.02 88 8 0.02 -0.01 0.03 0.01 0.01 0.13 0.00 0.01 -0.03 89 1 0.00 0.02 0.00 -0.06 0.15 0.08 0.03 -0.04 -0.02 82 83 84 A A A Frequencies -- 585.9139 591.8546 604.3857 Red. masses -- 7.2558 5.2434 6.2150 Frc consts -- 1.4676 1.0822 1.3376 IR Inten -- 42.2677 24.7933 7.9498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 0.02 0.02 -0.09 0.14 0.18 2 6 0.02 0.01 0.01 0.03 0.01 0.00 0.04 0.02 -0.01 3 6 0.00 -0.01 0.01 0.03 -0.02 0.02 0.18 -0.04 0.02 4 6 0.00 -0.02 0.00 0.02 -0.04 0.01 0.20 -0.16 0.03 5 6 -0.02 0.01 0.02 -0.04 0.00 0.02 -0.11 -0.06 0.04 6 1 0.00 -0.01 0.01 0.01 -0.01 0.01 0.17 0.00 0.03 7 1 0.01 -0.01 -0.01 0.05 -0.02 0.00 0.34 -0.08 0.08 8 1 -0.02 0.04 0.03 -0.04 0.05 0.02 -0.17 0.10 -0.14 9 1 0.03 0.01 0.00 0.04 0.01 -0.01 0.04 0.06 -0.08 10 8 -0.01 0.00 0.01 -0.03 0.01 -0.01 -0.18 0.03 -0.08 11 8 0.03 0.00 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.01 12 8 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 0.05 0.02 13 1 0.01 0.02 0.01 -0.03 0.04 -0.01 -0.12 0.06 -0.02 14 8 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.05 0.01 -0.03 15 1 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.05 0.07 0.12 16 6 0.00 0.00 0.00 0.02 0.00 0.01 0.10 0.03 0.15 17 8 0.00 -0.01 0.00 0.01 -0.02 0.01 0.05 -0.12 0.04 18 8 0.00 0.01 -0.01 -0.01 0.02 -0.02 -0.09 0.14 -0.11 19 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.08 -0.13 -0.09 20 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.07 -0.11 -0.09 21 1 0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.07 -0.14 -0.12 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.07 -0.06 23 6 0.01 0.04 0.02 -0.03 0.05 0.00 -0.12 0.00 -0.07 24 6 0.03 0.06 0.01 0.12 -0.04 0.03 -0.04 -0.04 0.00 25 6 -0.03 -0.02 -0.03 0.06 -0.07 -0.05 0.01 0.01 0.01 26 6 -0.01 -0.01 -0.01 -0.01 0.03 -0.01 0.00 -0.01 -0.01 27 6 0.00 0.01 0.01 0.00 0.04 0.04 -0.03 0.01 -0.02 28 1 0.00 0.03 0.02 -0.04 -0.01 -0.01 -0.21 -0.14 -0.06 29 1 -0.02 -0.04 -0.04 0.12 -0.15 -0.15 0.01 0.03 0.02 30 1 0.02 0.01 -0.03 0.00 0.07 -0.01 -0.02 -0.03 0.00 31 1 -0.02 0.01 0.00 -0.02 0.06 0.04 -0.05 0.04 -0.02 32 1 0.02 0.09 0.01 0.12 -0.05 0.02 -0.07 -0.07 -0.03 33 8 0.04 0.08 0.05 0.00 0.05 0.03 -0.01 -0.05 0.03 34 8 0.06 0.06 -0.03 0.06 -0.07 -0.03 -0.01 0.02 -0.01 35 8 -0.02 -0.07 -0.02 -0.04 -0.04 0.00 0.01 0.03 0.01 36 1 -0.02 -0.10 -0.04 0.06 -0.02 -0.10 0.01 0.05 0.02 37 8 0.00 -0.01 0.00 -0.04 -0.01 0.04 0.00 -0.01 -0.01 38 1 0.00 0.00 0.00 0.04 0.15 0.01 0.17 0.26 -0.10 39 6 -0.02 0.01 0.00 -0.02 0.03 -0.03 -0.05 0.08 -0.12 40 8 -0.02 -0.01 0.02 0.00 -0.02 0.01 0.07 -0.02 0.01 41 8 -0.01 -0.04 -0.01 0.01 -0.02 0.00 0.05 0.03 0.07 42 6 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 0.02 0.01 43 1 0.00 -0.03 -0.03 -0.01 -0.03 -0.03 -0.03 0.01 0.00 44 1 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.01 0.09 0.04 45 1 0.01 0.01 0.00 0.00 0.00 -0.02 -0.05 -0.02 -0.02 46 6 -0.14 -0.07 0.15 -0.02 0.03 -0.02 -0.01 0.00 0.01 47 6 0.01 -0.05 0.08 0.04 0.05 -0.10 0.00 -0.01 0.01 48 6 -0.15 -0.08 0.01 -0.11 0.12 -0.09 0.02 -0.01 0.02 49 6 -0.15 -0.23 -0.16 -0.13 0.10 -0.02 0.02 -0.01 0.00 50 6 -0.07 -0.16 -0.01 0.00 0.00 -0.07 -0.01 0.00 0.01 51 1 -0.14 0.05 0.08 0.05 0.08 0.03 -0.02 -0.01 -0.01 52 1 -0.19 -0.09 0.01 -0.18 0.16 -0.04 0.02 -0.02 0.01 53 1 -0.22 -0.28 -0.05 -0.20 0.12 0.01 0.04 -0.01 0.00 54 1 0.04 0.03 -0.07 0.02 -0.03 -0.08 0.00 0.01 0.01 55 1 0.11 -0.07 0.08 0.06 0.02 -0.10 0.00 -0.01 0.02 56 8 0.25 0.07 0.07 -0.13 0.02 0.02 0.02 -0.01 0.00 57 8 0.01 0.09 -0.04 0.11 -0.11 -0.02 -0.01 0.02 0.01 58 8 -0.06 0.09 0.09 0.05 -0.02 0.01 -0.01 0.00 0.00 59 1 -0.13 -0.12 0.10 0.05 0.12 0.23 -0.01 -0.01 -0.04 60 8 0.14 0.03 -0.10 -0.04 -0.04 0.10 0.01 0.00 -0.02 61 1 0.33 0.13 -0.06 -0.22 -0.13 0.15 0.09 0.04 0.01 62 6 -0.21 -0.03 0.03 -0.02 0.01 0.02 -0.01 0.00 0.00 63 8 0.05 0.00 -0.08 0.01 0.00 0.02 0.00 0.00 0.00 64 8 0.07 0.10 -0.03 0.01 -0.03 0.00 0.00 0.01 0.00 65 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 66 1 -0.04 0.11 0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 67 1 -0.02 -0.03 0.03 0.00 -0.03 -0.01 0.00 0.00 0.00 68 1 -0.02 -0.05 0.04 -0.01 0.01 -0.01 0.00 0.00 0.00 69 6 0.04 0.06 -0.03 0.05 0.04 -0.12 -0.02 -0.02 0.02 70 6 -0.03 -0.01 0.00 -0.03 0.00 0.03 0.01 0.00 -0.01 71 6 -0.03 -0.01 0.01 -0.04 0.00 0.01 0.01 0.00 -0.01 72 6 0.04 0.03 0.03 0.03 0.04 0.01 -0.01 0.00 0.00 73 6 0.06 0.05 -0.03 0.15 0.02 0.01 -0.03 -0.01 0.01 74 1 0.04 0.05 -0.03 0.13 -0.18 -0.24 -0.03 0.01 0.04 75 1 -0.05 -0.02 0.05 -0.05 0.00 0.03 0.02 0.00 -0.01 76 1 0.04 0.06 0.03 0.04 0.11 -0.01 -0.01 -0.01 0.00 77 1 0.07 0.00 -0.05 0.20 -0.02 0.01 -0.05 0.01 0.01 78 1 -0.02 -0.03 0.02 -0.04 -0.04 0.06 0.01 0.01 -0.02 79 8 0.04 0.06 -0.01 0.07 0.08 -0.01 -0.02 -0.03 0.01 80 8 0.00 -0.04 0.04 -0.01 -0.06 0.06 0.00 0.02 -0.02 81 1 0.00 -0.04 0.04 0.00 -0.06 0.06 0.00 0.02 -0.02 82 8 -0.02 -0.04 0.01 -0.01 -0.04 0.01 0.00 0.01 0.00 83 1 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 84 8 0.00 -0.02 -0.02 0.01 0.01 -0.02 0.00 0.00 0.01 85 1 0.06 0.00 -0.10 -0.01 -0.07 0.01 0.00 0.01 0.00 86 6 -0.04 0.01 0.01 -0.17 0.05 -0.11 0.03 -0.01 0.01 87 8 -0.03 0.00 0.04 0.02 0.04 0.09 0.01 -0.01 -0.02 88 8 0.01 -0.05 -0.03 -0.02 -0.08 0.04 0.00 0.02 0.00 89 1 -0.03 0.00 0.00 -0.12 0.14 0.08 0.02 -0.02 -0.01 85 86 87 A A A Frequencies -- 615.3662 620.7638 632.9265 Red. masses -- 5.7922 6.5828 2.3832 Frc consts -- 1.2923 1.4946 0.5625 IR Inten -- 19.6697 2.7261 55.6248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.10 0.00 0.00 0.01 0.01 0.05 -0.02 2 6 -0.06 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.01 3 6 0.06 0.01 -0.04 0.00 0.00 0.00 0.00 -0.02 0.03 4 6 0.10 -0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 5 6 0.02 -0.05 -0.02 0.00 0.00 0.00 -0.03 -0.01 -0.02 6 1 0.10 0.02 -0.02 0.01 0.00 0.00 0.00 -0.04 0.02 7 1 0.11 -0.01 0.05 0.01 0.00 0.00 0.02 0.02 -0.01 8 1 -0.03 -0.03 -0.16 0.00 0.00 -0.01 -0.03 -0.06 -0.04 9 1 -0.05 0.01 -0.03 -0.01 0.00 0.00 0.02 -0.02 0.00 10 8 -0.07 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 11 8 -0.08 0.08 0.02 -0.01 0.00 0.00 -0.01 0.01 0.03 12 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 13 1 -0.02 -0.05 -0.01 0.01 -0.01 0.00 -0.24 0.16 -0.07 14 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 15 1 -0.02 0.06 0.10 0.00 0.00 0.01 0.00 0.01 0.02 16 6 0.02 0.02 0.09 0.00 0.00 0.01 0.06 0.01 -0.04 17 8 0.04 -0.05 0.01 0.00 0.00 0.00 -0.03 0.00 0.01 18 8 -0.06 0.09 -0.04 0.00 0.01 0.00 0.04 -0.07 -0.02 19 6 0.05 -0.08 -0.06 0.00 -0.01 0.00 -0.03 0.05 0.04 20 1 0.05 -0.08 -0.06 0.00 0.00 0.00 -0.03 0.05 0.03 21 1 0.04 -0.08 -0.05 0.00 -0.01 0.00 -0.02 0.03 0.01 22 1 0.04 -0.06 -0.05 0.00 0.00 0.00 -0.03 0.05 0.03 23 6 0.22 0.00 0.12 -0.02 -0.05 -0.03 0.01 -0.04 -0.01 24 6 0.05 0.10 -0.02 -0.10 -0.01 0.00 0.03 -0.10 -0.02 25 6 -0.01 0.00 0.01 -0.04 0.05 0.03 0.08 -0.03 0.00 26 6 -0.08 -0.06 -0.03 0.01 0.00 0.00 -0.03 0.00 -0.01 27 6 -0.05 -0.04 -0.08 0.01 -0.03 -0.03 -0.02 -0.02 -0.02 28 1 0.34 0.39 0.20 -0.02 -0.06 -0.04 0.08 0.05 -0.03 29 1 -0.01 0.01 0.02 -0.06 0.10 0.08 0.13 -0.05 -0.05 30 1 -0.12 -0.14 -0.03 0.01 -0.02 -0.01 -0.08 0.00 0.03 31 1 -0.06 -0.09 -0.12 0.02 -0.03 -0.02 0.01 -0.02 -0.01 32 1 0.08 0.17 0.03 -0.09 -0.03 0.00 0.05 -0.15 -0.03 33 8 0.05 0.08 -0.06 -0.03 -0.06 -0.03 -0.08 -0.05 -0.09 34 8 -0.02 -0.03 0.00 -0.03 0.04 0.05 0.05 0.08 0.04 35 8 0.02 0.00 -0.03 0.03 0.03 0.01 0.00 0.05 0.03 36 1 0.03 0.00 -0.03 -0.04 0.02 0.08 0.11 0.11 -0.05 37 8 0.02 0.01 0.00 0.02 0.01 -0.02 -0.05 -0.01 0.03 38 1 0.01 0.08 0.02 -0.02 -0.06 0.00 0.41 0.68 -0.20 39 6 0.14 -0.18 0.28 0.00 -0.01 -0.02 0.04 -0.05 0.05 40 8 -0.15 0.06 -0.02 0.03 0.01 -0.01 0.00 0.02 -0.02 41 8 -0.10 -0.04 -0.14 0.01 0.03 0.03 -0.01 0.03 0.00 42 6 0.00 -0.02 -0.01 0.01 0.02 0.01 0.01 0.01 0.01 43 1 0.07 -0.01 0.02 0.00 0.04 0.03 0.01 0.04 0.03 44 1 -0.01 -0.18 -0.08 0.00 0.04 0.03 0.00 0.00 0.02 45 1 0.10 0.05 0.06 -0.02 -0.01 0.00 -0.01 -0.01 0.01 46 6 0.02 0.00 -0.01 0.08 -0.01 -0.05 -0.05 0.01 0.01 47 6 0.00 0.01 0.00 -0.09 0.02 0.06 0.00 -0.01 -0.01 48 6 0.00 0.00 -0.01 0.08 -0.06 0.02 0.00 -0.01 0.01 49 6 0.00 0.00 0.01 0.07 -0.06 0.04 0.01 0.01 -0.01 50 6 0.00 0.00 -0.01 0.02 0.01 0.04 0.00 0.01 0.05 51 1 0.02 -0.01 0.01 0.06 -0.10 -0.02 -0.07 0.05 -0.03 52 1 0.01 0.00 -0.01 0.19 -0.07 0.00 -0.02 -0.01 0.01 53 1 -0.01 0.01 0.00 0.08 -0.05 0.02 0.02 0.02 -0.03 54 1 0.00 -0.01 0.00 -0.05 0.00 0.06 -0.03 0.03 0.05 55 1 -0.01 0.00 0.00 -0.13 0.07 0.06 -0.01 0.01 -0.01 56 8 -0.01 0.00 0.00 -0.02 0.03 -0.03 0.00 -0.01 -0.02 57 8 0.00 -0.01 0.00 -0.11 -0.04 0.01 0.00 0.00 0.00 58 8 0.01 -0.01 -0.01 0.01 -0.03 -0.05 -0.01 0.01 0.01 59 1 0.01 0.00 0.01 0.03 -0.01 -0.14 -0.01 -0.01 0.00 60 8 -0.01 0.00 0.01 -0.02 0.02 -0.02 0.02 0.01 -0.02 61 1 -0.12 -0.05 -0.05 0.07 0.06 -0.10 -0.01 0.00 -0.02 62 6 0.02 0.00 -0.01 0.10 0.00 -0.02 -0.07 0.00 0.02 63 8 -0.01 0.00 0.00 -0.03 0.01 0.02 0.02 0.00 0.00 64 8 -0.01 0.00 0.00 -0.03 -0.01 0.02 0.02 0.00 -0.01 65 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 66 1 0.00 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 67 1 0.00 0.01 0.00 0.01 0.05 -0.01 0.00 -0.03 0.00 68 1 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 0.00 0.00 69 6 0.01 0.01 -0.01 0.11 0.23 -0.10 0.00 0.01 0.00 70 6 -0.01 0.00 0.01 -0.07 0.00 0.07 0.00 0.00 0.00 71 6 0.00 0.00 0.01 -0.03 -0.02 0.09 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.04 -0.03 0.01 0.00 0.00 0.00 73 6 0.01 0.00 -0.01 0.04 0.07 -0.16 0.00 0.01 0.00 74 1 0.01 0.01 -0.01 0.05 0.36 -0.03 0.00 0.01 0.00 75 1 -0.01 0.00 0.01 -0.09 -0.07 0.15 0.00 -0.01 0.00 76 1 0.00 0.00 0.00 0.02 -0.14 0.05 0.00 0.00 0.00 77 1 0.02 -0.01 -0.01 0.21 -0.05 -0.16 0.00 0.01 0.00 78 1 -0.01 0.00 0.01 -0.12 -0.04 0.15 0.00 0.00 0.00 79 8 0.01 0.01 -0.01 0.16 0.18 -0.09 0.00 0.00 0.00 80 8 0.00 -0.01 0.01 -0.02 -0.13 0.13 0.00 0.00 0.00 81 1 0.00 -0.01 0.01 -0.02 -0.11 0.11 0.00 0.00 0.00 82 8 0.00 0.00 0.00 -0.02 -0.06 -0.02 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.04 0.03 -0.05 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.05 -0.04 -0.06 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.12 0.06 -0.14 0.01 0.00 0.00 86 6 -0.01 0.00 0.00 -0.07 0.03 0.09 0.00 0.01 0.00 87 8 -0.01 0.00 0.01 -0.13 -0.01 0.12 0.00 0.00 0.00 88 8 0.00 -0.01 0.00 0.02 -0.13 -0.12 0.00 0.00 0.00 89 1 -0.01 0.00 0.00 -0.06 -0.06 -0.03 0.00 -0.01 -0.01 88 89 90 A A A Frequencies -- 641.3397 648.0059 658.5973 Red. masses -- 3.5217 5.2533 2.3739 Frc consts -- 0.8534 1.2997 0.6067 IR Inten -- 54.3295 17.8506 20.0781 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.04 0.00 -0.03 0.01 0.01 -0.14 -0.01 2 6 0.03 -0.03 0.03 -0.01 0.01 -0.01 0.01 0.06 -0.04 3 6 0.02 -0.05 0.07 -0.01 0.02 -0.03 -0.02 0.05 -0.07 4 6 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.02 -0.02 0.01 5 6 -0.07 0.00 -0.02 0.03 0.00 0.01 0.07 0.02 0.07 6 1 0.02 -0.08 0.06 -0.02 0.03 -0.03 -0.08 0.09 -0.07 7 1 0.08 0.03 -0.02 -0.04 -0.01 0.01 -0.10 -0.06 0.03 8 1 -0.07 -0.06 -0.03 0.03 0.02 0.02 0.11 0.13 0.16 9 1 0.05 -0.02 0.00 -0.01 0.01 0.00 0.01 0.03 0.00 10 8 -0.02 0.00 -0.03 0.01 0.00 0.01 0.02 0.04 0.02 11 8 0.01 0.01 0.03 -0.01 0.01 0.01 0.01 -0.01 0.04 12 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.02 -0.05 0.01 13 1 -0.18 0.19 -0.04 0.01 -0.04 0.00 -0.30 0.05 -0.11 14 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 15 1 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.07 16 6 0.11 0.02 -0.06 -0.04 -0.01 0.02 -0.13 -0.03 0.03 17 8 -0.05 0.00 0.02 0.02 0.00 -0.01 0.04 0.03 -0.04 18 8 0.07 -0.11 -0.04 -0.02 0.04 0.02 -0.05 0.09 0.06 19 6 -0.06 0.08 0.06 0.02 -0.03 -0.02 0.04 -0.05 -0.04 20 1 -0.06 0.09 0.06 0.02 -0.03 -0.02 0.04 -0.07 -0.03 21 1 -0.03 0.06 0.01 0.01 -0.02 0.00 0.01 -0.02 0.02 22 1 -0.05 0.09 0.06 0.02 -0.03 -0.02 0.05 -0.08 -0.05 23 6 0.01 0.01 0.01 0.00 -0.07 -0.03 0.01 -0.03 -0.01 24 6 -0.04 0.13 0.02 -0.05 -0.06 0.02 0.00 0.03 0.00 25 6 -0.08 0.05 0.01 0.00 0.02 0.01 -0.01 0.02 -0.01 26 6 -0.03 -0.05 -0.04 0.00 0.01 -0.01 -0.03 -0.02 -0.03 27 6 -0.02 -0.04 -0.02 0.02 -0.03 -0.02 -0.01 -0.06 0.02 28 1 -0.06 -0.05 0.05 0.05 -0.03 -0.06 0.00 -0.08 -0.03 29 1 -0.09 0.09 0.03 0.02 0.04 0.01 0.02 0.03 -0.03 30 1 -0.02 -0.06 -0.06 0.00 0.02 -0.01 -0.03 0.01 -0.02 31 1 -0.01 -0.04 -0.01 0.03 -0.03 -0.02 0.00 -0.07 0.02 32 1 -0.06 0.20 0.04 -0.02 -0.10 0.02 0.00 0.03 0.00 33 8 0.10 0.06 0.09 -0.08 -0.06 -0.07 0.03 0.02 0.02 34 8 -0.07 -0.07 -0.04 0.04 0.07 0.06 -0.01 -0.02 -0.01 35 8 0.02 -0.03 -0.04 0.02 0.03 0.01 0.02 0.01 0.00 36 1 -0.09 -0.09 0.06 -0.01 0.05 0.05 0.00 -0.01 0.00 37 8 0.02 -0.04 -0.03 0.00 0.02 0.01 -0.01 -0.02 0.00 38 1 0.40 0.54 -0.23 -0.06 -0.05 0.05 0.42 0.64 -0.22 39 6 -0.03 0.02 -0.02 0.02 -0.04 0.01 -0.02 0.01 -0.02 40 8 -0.01 -0.01 0.02 0.02 0.02 -0.02 0.01 0.00 0.01 41 8 0.00 -0.03 0.00 -0.01 0.04 0.02 0.00 0.00 0.01 42 6 0.00 0.00 0.00 0.01 0.03 0.02 0.00 0.01 0.01 43 1 0.00 -0.02 -0.02 0.01 0.05 0.04 0.00 0.01 0.00 44 1 0.00 0.00 -0.01 0.00 0.03 0.03 0.00 0.02 0.01 45 1 0.01 0.02 0.00 -0.02 -0.02 0.01 0.00 0.01 0.00 46 6 0.07 -0.04 -0.01 0.07 -0.10 -0.02 0.01 -0.02 0.00 47 6 0.00 0.02 0.02 -0.02 0.06 0.05 0.01 0.01 0.00 48 6 0.01 0.01 -0.01 -0.03 -0.01 -0.02 0.00 0.01 0.00 49 6 -0.02 -0.03 0.00 -0.07 -0.11 -0.04 -0.01 0.00 0.00 50 6 -0.02 -0.03 -0.05 -0.03 -0.05 0.02 -0.01 -0.01 -0.02 51 1 0.08 -0.14 0.06 0.06 -0.23 0.05 0.01 -0.04 0.02 52 1 0.04 0.02 -0.01 0.03 0.00 -0.01 0.00 0.02 0.00 53 1 -0.02 -0.06 0.04 -0.10 -0.13 0.01 0.00 -0.02 0.01 54 1 0.01 -0.04 -0.06 -0.10 0.02 0.02 0.00 -0.01 -0.02 55 1 0.01 0.00 0.02 -0.01 0.04 0.05 0.02 0.00 0.00 56 8 0.01 0.02 0.03 0.00 0.04 0.01 0.00 0.00 0.01 57 8 0.00 0.01 0.00 0.00 0.06 0.00 0.01 -0.01 0.00 58 8 0.01 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 59 1 0.01 0.02 -0.01 -0.02 -0.04 0.01 0.01 0.02 0.00 60 8 -0.01 0.00 0.02 0.02 0.02 -0.01 0.00 0.00 0.00 61 1 0.02 0.01 0.01 0.05 0.04 -0.08 0.01 0.00 0.01 62 6 0.12 -0.01 -0.03 0.12 -0.03 -0.03 0.03 -0.01 -0.01 63 8 -0.04 0.01 0.00 -0.04 0.02 -0.01 -0.01 0.00 0.00 64 8 -0.04 0.02 0.02 -0.03 0.03 0.04 -0.01 0.01 0.01 65 6 0.00 0.03 0.00 -0.01 0.06 0.00 0.00 0.01 0.00 66 1 0.02 0.02 0.01 0.01 0.06 0.01 0.00 0.01 0.00 67 1 0.00 0.08 0.00 0.00 0.12 0.00 0.00 0.02 0.00 68 1 0.02 0.00 0.01 0.03 0.02 0.02 0.01 0.00 0.00 69 6 0.01 -0.03 -0.01 0.12 -0.17 -0.07 -0.02 0.02 0.01 70 6 0.00 0.01 0.00 -0.03 0.07 0.00 0.01 -0.01 0.00 71 6 -0.01 0.01 -0.01 -0.09 0.07 -0.04 0.01 -0.01 0.00 72 6 -0.02 -0.01 -0.01 -0.08 -0.04 -0.03 0.01 0.01 0.00 73 6 0.01 -0.03 -0.01 0.11 -0.16 -0.01 -0.01 0.02 0.00 74 1 0.02 -0.03 -0.02 0.18 -0.25 -0.13 -0.02 0.02 0.01 75 1 0.00 0.02 -0.01 -0.05 0.15 -0.07 0.01 -0.02 0.00 76 1 -0.01 0.00 -0.01 -0.05 0.06 -0.09 0.00 0.00 0.01 77 1 0.02 -0.04 -0.01 0.15 -0.27 -0.04 -0.02 0.03 0.01 78 1 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.00 -0.01 79 8 0.00 0.00 0.01 0.05 0.04 0.05 -0.01 -0.01 0.00 80 8 0.00 0.00 0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 81 1 0.01 0.00 -0.01 0.07 0.00 -0.04 -0.01 0.00 0.00 82 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 83 1 0.01 0.01 -0.01 0.08 0.08 -0.03 -0.01 -0.01 0.00 84 8 -0.01 0.01 0.00 -0.03 0.08 0.03 0.00 -0.01 0.00 85 1 0.00 0.05 0.00 -0.05 0.20 0.04 0.02 0.02 -0.02 86 6 0.00 -0.02 -0.01 -0.01 -0.15 -0.06 0.00 0.02 0.00 87 8 0.01 0.02 0.00 0.09 0.11 -0.01 -0.01 -0.01 0.00 88 8 -0.02 0.00 0.02 -0.14 -0.02 0.11 0.02 0.00 -0.01 89 1 -0.02 0.04 0.04 -0.13 0.27 0.24 0.02 -0.03 -0.03 91 92 93 A A A Frequencies -- 666.8855 675.1818 686.5325 Red. masses -- 4.4262 3.9835 3.9394 Frc consts -- 1.1598 1.0699 1.0940 IR Inten -- 1.1652 51.4201 14.9461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.07 0.03 0.01 0.12 0.04 2 6 0.00 -0.01 0.00 -0.05 -0.01 0.01 -0.02 -0.01 0.02 3 6 0.00 -0.01 0.01 -0.05 0.03 -0.04 -0.08 0.04 -0.05 4 6 0.00 0.00 0.00 -0.05 0.11 -0.04 -0.09 0.16 -0.06 5 6 -0.01 0.00 -0.01 0.03 -0.03 -0.09 0.00 -0.03 -0.13 6 1 0.01 -0.01 0.01 0.00 0.01 -0.04 -0.03 0.02 -0.04 7 1 0.01 0.01 -0.01 -0.11 0.08 -0.04 -0.16 0.12 -0.08 8 1 -0.02 -0.02 -0.02 -0.02 -0.23 -0.22 -0.07 -0.34 -0.30 9 1 0.00 -0.01 0.00 -0.05 -0.01 0.02 0.02 -0.03 0.03 10 8 0.00 -0.01 0.00 0.00 -0.05 0.01 0.01 -0.08 0.04 11 8 0.00 0.01 0.00 0.00 -0.04 -0.04 0.02 0.03 -0.02 12 8 0.00 0.01 0.00 -0.01 -0.05 0.00 0.00 -0.05 -0.01 13 1 0.10 -0.04 0.03 -0.15 0.01 -0.06 -0.07 -0.04 -0.04 14 8 0.00 0.00 0.00 0.03 0.00 0.06 0.03 0.00 0.08 15 1 0.00 0.00 0.01 0.02 0.02 0.04 0.02 0.01 0.04 16 6 0.02 0.00 0.00 0.00 0.01 0.05 0.01 0.01 0.06 17 8 0.00 -0.01 0.01 0.02 -0.04 0.04 0.03 -0.06 0.06 18 8 0.01 -0.01 -0.01 -0.03 0.04 0.00 -0.04 0.05 -0.01 19 6 0.00 0.01 0.00 0.03 -0.04 -0.03 0.04 -0.05 -0.04 20 1 -0.01 0.01 0.00 0.02 -0.03 -0.04 0.02 -0.02 -0.06 21 1 0.00 0.00 0.00 0.03 -0.05 -0.06 0.05 -0.08 -0.09 22 1 -0.01 0.01 0.01 0.01 0.00 -0.02 0.00 0.01 -0.02 23 6 0.00 -0.05 -0.03 -0.02 0.13 0.07 0.04 -0.10 -0.04 24 6 -0.02 -0.05 0.04 0.04 -0.02 -0.08 -0.11 0.01 0.10 25 6 0.01 0.00 0.00 0.07 -0.09 0.01 -0.11 0.06 0.03 26 6 -0.01 0.02 -0.01 0.14 0.05 0.09 0.03 0.04 -0.04 27 6 0.02 -0.02 -0.03 0.04 0.18 0.09 0.10 -0.03 -0.05 28 1 0.04 -0.01 -0.04 -0.02 0.15 0.07 0.05 -0.18 -0.09 29 1 0.04 0.01 -0.02 -0.03 -0.16 0.05 -0.08 0.07 0.01 30 1 0.00 0.01 -0.02 0.09 0.08 0.14 0.09 0.08 -0.07 31 1 0.02 -0.02 -0.03 0.04 0.26 0.14 0.11 0.01 -0.02 32 1 0.00 -0.07 0.04 0.05 -0.01 -0.07 -0.14 0.07 0.12 33 8 -0.06 -0.03 -0.05 0.03 0.00 -0.01 -0.04 0.00 0.02 34 8 0.05 0.05 0.04 -0.04 0.02 -0.02 0.04 -0.01 0.03 35 8 0.01 0.01 0.01 -0.06 -0.06 0.01 0.00 -0.02 -0.01 36 1 -0.02 0.04 0.05 -0.05 0.02 0.06 -0.05 -0.11 -0.01 37 8 0.00 0.03 0.01 -0.04 -0.08 -0.01 0.02 -0.01 -0.02 38 1 -0.17 -0.20 0.11 0.31 0.22 -0.27 0.16 0.18 -0.09 39 6 0.02 -0.04 0.02 0.00 0.07 0.00 -0.02 -0.02 -0.03 40 8 0.02 0.01 -0.02 -0.03 -0.03 0.01 0.03 0.01 0.00 41 8 -0.01 0.03 0.01 0.03 -0.03 -0.04 -0.01 0.01 0.03 42 6 0.01 0.02 0.01 -0.02 -0.06 -0.04 0.01 0.03 0.02 43 1 0.01 0.04 0.03 -0.01 -0.10 -0.07 0.00 0.05 0.04 44 1 0.00 0.02 0.03 -0.01 -0.08 -0.07 0.01 0.06 0.05 45 1 -0.02 -0.02 0.01 0.03 0.00 -0.02 -0.03 -0.01 0.01 46 6 0.06 -0.15 0.00 -0.02 -0.07 0.01 0.04 0.07 -0.01 47 6 0.06 0.08 -0.03 0.01 0.01 0.04 -0.01 0.00 -0.05 48 6 -0.04 0.10 -0.03 0.03 0.03 0.00 -0.03 -0.04 0.00 49 6 -0.10 -0.09 -0.05 0.02 0.02 0.00 -0.03 -0.06 0.00 50 6 -0.08 -0.08 -0.02 -0.07 0.01 0.04 0.07 -0.02 -0.05 51 1 0.07 -0.35 0.14 -0.09 -0.22 0.01 0.13 0.20 0.01 52 1 0.00 0.15 0.03 0.01 0.03 -0.01 0.02 -0.03 0.02 53 1 -0.07 -0.17 0.04 0.07 -0.01 0.00 -0.09 -0.04 0.01 54 1 -0.13 0.00 -0.03 -0.07 0.00 0.04 0.05 0.01 -0.05 55 1 0.14 0.02 -0.03 0.00 0.00 0.04 0.00 0.01 -0.05 56 8 -0.04 0.03 0.07 0.02 -0.02 0.01 -0.03 0.03 0.00 57 8 0.09 -0.09 -0.04 -0.02 0.01 0.01 0.03 -0.03 -0.02 58 8 -0.01 0.00 0.01 0.00 -0.02 -0.02 0.00 0.02 0.02 59 1 0.01 0.08 0.07 0.01 0.02 -0.05 -0.02 -0.02 0.05 60 8 0.03 0.01 -0.01 0.01 0.01 -0.03 0.00 -0.01 0.03 61 1 0.01 0.00 -0.05 0.01 0.01 -0.01 0.02 0.01 -0.02 62 6 0.18 -0.06 -0.04 0.09 -0.03 -0.02 -0.06 0.03 0.01 63 8 -0.06 0.02 -0.03 -0.03 0.01 -0.02 0.02 0.00 0.02 64 8 -0.04 0.05 0.06 -0.02 0.02 0.03 0.01 -0.03 -0.03 65 6 -0.01 0.09 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 66 1 0.02 0.10 0.02 0.01 0.05 0.01 0.00 -0.06 -0.01 67 1 0.00 0.17 0.01 0.00 0.08 0.01 0.00 -0.07 -0.01 68 1 0.04 0.01 0.04 0.02 0.00 0.02 -0.02 0.01 -0.02 69 6 -0.09 0.06 0.07 0.00 0.01 -0.01 0.00 -0.01 0.02 70 6 0.03 -0.06 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.01 71 6 0.06 -0.04 0.01 0.00 0.00 0.00 0.01 0.00 0.00 72 6 0.05 0.04 0.02 -0.01 -0.02 -0.01 0.02 0.02 0.02 73 6 -0.03 0.08 0.05 -0.01 -0.01 -0.03 0.02 0.02 0.03 74 1 -0.07 0.02 0.04 -0.02 0.03 0.01 0.02 -0.04 -0.01 75 1 0.06 -0.08 0.00 0.01 0.00 -0.01 -0.01 0.00 0.02 76 1 0.02 0.02 0.05 -0.01 -0.04 -0.01 0.02 0.06 0.01 77 1 -0.11 0.18 0.07 0.01 -0.02 -0.02 -0.02 0.03 0.03 78 1 0.03 -0.01 -0.06 -0.01 0.00 0.01 0.01 0.00 -0.02 79 8 -0.08 -0.05 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 80 8 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 81 1 -0.05 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 82 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.08 -0.05 0.01 0.00 0.02 -0.02 -0.01 -0.03 0.02 84 8 -0.01 -0.06 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 85 1 0.15 0.31 -0.22 0.07 0.21 -0.10 -0.10 -0.32 0.15 86 6 -0.02 0.12 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.02 87 8 -0.03 -0.06 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 88 8 0.09 0.03 -0.04 -0.01 0.00 0.00 0.01 0.00 0.00 89 1 0.08 -0.15 -0.14 0.00 0.00 0.01 0.00 0.00 -0.02 94 95 96 A A A Frequencies -- 706.9265 718.1175 737.1434 Red. masses -- 1.4742 2.6776 5.5750 Frc consts -- 0.4341 0.8136 1.7849 IR Inten -- 55.8568 36.7560 10.2027 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.06 -0.01 0.00 0.03 0.00 2 6 0.02 0.00 0.00 -0.06 -0.01 0.00 0.03 0.01 0.00 3 6 -0.02 0.00 0.00 0.03 0.00 0.00 -0.01 -0.01 0.01 4 6 -0.03 0.03 -0.01 0.05 -0.06 0.02 -0.02 0.02 -0.01 5 6 -0.01 0.00 -0.03 0.03 0.00 0.04 -0.02 0.00 -0.01 6 1 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 -0.01 0.01 7 1 -0.03 0.03 -0.03 0.05 -0.06 0.05 -0.01 0.02 -0.02 8 1 -0.03 -0.08 -0.06 0.06 0.15 0.11 -0.03 -0.06 -0.04 9 1 0.04 -0.01 0.01 -0.09 0.02 -0.02 0.05 0.00 0.00 10 8 0.01 -0.02 0.02 -0.02 0.04 -0.03 0.01 -0.02 0.01 11 8 0.02 0.02 0.00 -0.06 -0.03 0.01 0.03 0.00 -0.01 12 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 13 1 0.02 -0.02 0.00 -0.06 0.03 -0.01 0.01 0.00 0.00 14 8 0.01 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 0.01 15 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 16 6 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 17 8 0.01 -0.01 0.02 -0.01 0.03 -0.03 0.01 -0.01 0.01 18 8 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 19 6 0.01 -0.01 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.01 20 1 0.00 0.00 -0.01 -0.01 0.00 0.03 0.00 0.00 -0.01 21 1 0.01 -0.02 -0.02 -0.03 0.03 0.04 0.01 -0.01 -0.02 22 1 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 23 6 0.02 -0.04 -0.01 -0.02 0.05 0.00 -0.01 0.02 0.02 24 6 0.02 0.01 0.01 -0.10 -0.01 0.05 0.04 0.02 -0.08 25 6 0.00 0.01 -0.02 -0.07 0.02 0.06 0.04 0.00 -0.04 26 6 -0.04 -0.01 -0.02 0.10 0.05 0.01 -0.04 -0.05 0.02 27 6 0.00 -0.06 -0.01 0.05 0.12 -0.02 -0.06 -0.04 0.04 28 1 0.01 -0.09 -0.03 0.00 0.13 0.03 -0.02 0.01 0.02 29 1 0.04 0.01 -0.04 -0.12 0.00 0.10 0.02 0.03 0.00 30 1 -0.03 0.00 -0.02 0.10 0.02 0.00 -0.05 -0.03 0.04 31 1 -0.02 -0.08 -0.04 0.12 0.19 0.06 -0.11 -0.09 -0.01 32 1 0.01 -0.01 0.00 -0.12 0.08 0.09 0.09 -0.06 -0.10 33 8 0.00 0.02 0.02 0.00 -0.03 -0.03 0.02 0.00 0.00 34 8 0.00 -0.02 -0.02 0.01 0.00 0.04 -0.04 0.01 0.01 35 8 0.01 0.01 0.00 -0.02 -0.03 0.00 0.01 0.03 0.01 36 1 0.02 -0.01 -0.03 -0.05 -0.06 0.01 0.01 0.03 0.01 37 8 0.00 0.02 0.01 0.02 -0.06 -0.04 -0.01 0.02 0.01 38 1 -0.05 0.01 0.06 0.15 0.03 -0.14 -0.04 -0.02 0.03 39 6 -0.02 0.00 -0.02 0.03 -0.01 0.04 -0.01 0.02 -0.01 40 8 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.01 41 8 -0.01 0.00 0.01 0.01 0.00 -0.02 0.01 -0.01 0.00 42 6 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.00 -0.01 0.00 43 1 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.02 44 1 0.00 0.03 0.02 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 45 1 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 46 6 -0.01 -0.01 0.02 0.05 0.07 -0.01 -0.01 0.05 -0.01 47 6 0.01 -0.02 0.04 -0.01 0.00 -0.03 -0.03 0.00 -0.02 48 6 0.00 0.01 -0.01 -0.03 -0.09 0.01 0.00 -0.09 0.02 49 6 0.01 0.07 0.00 -0.02 -0.05 0.00 0.00 -0.06 0.00 50 6 0.01 0.02 -0.01 0.07 0.01 -0.02 0.00 0.02 0.05 51 1 -0.02 0.02 -0.02 0.10 0.16 0.00 -0.02 -0.01 0.00 52 1 -0.06 -0.01 -0.04 0.02 -0.10 0.00 0.07 -0.09 0.02 53 1 0.01 0.08 -0.01 -0.11 0.01 -0.02 -0.05 -0.02 -0.02 54 1 0.03 0.00 -0.01 0.05 0.05 -0.02 -0.01 0.02 0.05 55 1 0.01 -0.01 0.04 0.02 0.05 -0.02 -0.01 0.08 -0.01 56 8 0.01 -0.04 0.00 -0.04 0.02 -0.01 -0.05 0.05 -0.01 57 8 0.00 0.02 0.02 0.03 -0.02 -0.02 -0.01 -0.12 -0.04 58 8 0.01 -0.01 -0.02 0.00 0.02 0.01 0.00 0.02 0.01 59 1 0.01 0.00 0.00 -0.01 -0.03 0.01 -0.01 -0.05 -0.03 60 8 -0.01 -0.01 0.01 0.00 0.00 0.02 0.01 0.01 -0.02 61 1 -0.07 -0.04 0.05 0.01 0.01 -0.04 0.06 0.04 -0.05 62 6 -0.05 -0.02 0.01 -0.04 0.03 0.00 0.07 0.03 -0.02 63 8 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 0.04 64 8 0.01 0.01 0.00 0.00 -0.02 -0.03 -0.02 -0.03 -0.01 65 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 66 1 -0.01 0.02 0.00 0.00 -0.06 -0.01 0.01 -0.06 -0.01 67 1 0.00 0.00 0.01 0.01 -0.06 -0.01 0.01 -0.03 -0.02 68 1 0.00 -0.01 0.01 -0.02 0.02 -0.03 -0.01 0.04 -0.03 69 6 0.00 0.00 -0.01 0.01 -0.02 0.01 -0.04 -0.02 -0.03 70 6 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.00 -0.03 -0.06 71 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.05 0.08 72 6 -0.01 -0.01 -0.01 0.02 0.03 0.01 0.17 0.19 0.11 73 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.07 0.22 -0.12 74 1 0.00 0.02 -0.01 0.05 -0.05 -0.02 -0.13 0.12 0.07 75 1 0.02 0.00 -0.04 0.01 0.00 -0.02 -0.12 -0.16 0.22 76 1 -0.01 -0.03 -0.01 0.02 0.05 0.00 0.10 0.18 0.20 77 1 0.02 0.00 0.00 0.00 0.05 0.03 0.03 0.38 -0.06 78 1 0.00 0.00 0.00 0.01 -0.02 -0.03 0.05 -0.03 -0.10 79 8 0.00 0.01 0.00 -0.01 0.00 0.00 -0.07 0.05 0.05 80 8 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.01 -0.03 81 1 -0.01 0.01 -0.01 -0.02 0.01 0.00 -0.02 0.01 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 -0.10 0.03 83 1 -0.02 0.04 -0.04 -0.03 0.01 -0.02 -0.06 -0.10 0.02 84 8 -0.01 -0.03 0.03 -0.02 -0.02 0.03 -0.05 -0.02 0.01 85 1 0.28 0.79 -0.41 0.23 0.59 -0.34 0.12 -0.04 -0.19 86 6 0.01 -0.02 0.01 -0.01 0.00 -0.02 0.10 -0.21 0.02 87 8 0.00 0.01 0.00 0.01 0.00 0.00 0.09 0.06 -0.12 88 8 -0.01 0.00 0.00 0.00 0.00 0.01 -0.13 0.00 0.07 89 1 0.01 0.00 0.02 0.01 0.00 0.01 0.11 0.03 0.27 97 98 99 A A A Frequencies -- 740.8025 761.7422 775.1859 Red. masses -- 5.0960 3.0042 6.5850 Frc consts -- 1.6477 1.0271 2.3314 IR Inten -- 7.4073 104.4536 4.2414 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.00 0.00 -0.04 -0.25 -0.23 2 6 -0.06 -0.01 0.01 0.00 0.00 0.00 0.02 -0.11 0.05 3 6 0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.06 0.09 4 6 0.03 -0.03 0.01 0.00 0.00 0.00 -0.07 0.13 -0.07 5 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 0.00 -0.08 6 1 0.03 0.01 -0.01 0.00 0.00 0.00 0.11 -0.11 0.11 7 1 0.01 -0.04 0.04 0.00 0.00 0.00 -0.03 0.15 -0.13 8 1 0.05 0.10 0.07 0.00 0.00 0.00 0.09 0.47 0.32 9 1 -0.09 0.00 0.00 0.00 0.00 0.00 0.08 -0.13 0.05 10 8 -0.03 0.03 -0.02 0.00 0.00 0.00 0.06 0.09 -0.04 11 8 -0.06 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.01 12 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.01 13 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.03 0.15 0.04 14 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 0.03 15 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.04 16 6 0.03 0.01 0.00 0.00 0.00 0.00 0.30 0.29 0.26 17 8 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.05 -0.04 -0.01 18 8 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.17 -0.02 0.04 19 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.05 -0.09 -0.08 20 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.06 -0.11 -0.05 21 1 -0.02 0.02 0.03 0.00 0.00 0.00 0.01 -0.05 0.01 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.13 -0.08 23 6 0.03 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.06 -0.03 0.16 0.00 0.00 0.00 0.01 0.00 0.00 25 6 -0.05 -0.01 0.07 0.00 0.00 0.00 0.01 -0.01 0.00 26 6 0.07 0.09 -0.05 0.00 0.00 0.00 -0.02 -0.01 -0.01 27 6 0.11 0.07 -0.08 0.00 0.00 0.00 0.00 0.00 -0.02 28 1 0.04 -0.04 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.01 29 1 -0.01 -0.08 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 30 1 0.09 0.07 -0.07 0.00 0.00 0.00 -0.03 -0.02 0.00 31 1 0.19 0.15 0.02 0.00 0.00 0.00 0.01 -0.02 -0.02 32 1 -0.15 0.10 0.17 0.00 0.00 0.00 0.00 -0.01 -0.01 33 8 -0.04 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 34 8 0.07 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 35 8 -0.03 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 -0.04 -0.03 0.00 0.00 0.00 0.01 0.01 0.00 37 8 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 38 1 0.04 0.02 -0.03 0.00 0.00 0.00 -0.01 0.01 0.02 39 6 0.01 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 40 8 0.02 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 41 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 46 6 -0.01 -0.11 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 47 6 0.04 -0.01 0.08 0.01 0.00 -0.02 0.00 0.00 0.00 48 6 0.03 0.20 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 49 6 0.03 0.15 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 50 6 -0.03 -0.05 -0.10 0.00 0.00 0.00 -0.01 0.01 0.00 51 1 0.02 -0.05 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 52 1 -0.11 0.21 -0.05 0.00 -0.01 0.01 0.01 -0.01 0.00 53 1 0.16 0.03 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 54 1 -0.03 -0.09 -0.09 0.00 0.01 0.00 0.00 0.00 0.00 55 1 -0.01 -0.11 0.07 0.01 0.00 -0.02 0.00 0.00 0.00 56 8 0.07 -0.07 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 57 8 -0.05 -0.01 0.04 0.01 -0.01 0.00 0.00 0.00 0.00 58 8 0.01 -0.06 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 59 1 0.03 0.05 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 60 8 -0.03 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.14 -0.08 0.10 0.00 0.00 0.00 0.00 0.00 0.00 62 6 -0.11 -0.07 0.05 0.01 0.00 0.00 0.01 0.01 -0.01 63 8 0.01 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 64 8 0.04 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.02 0.13 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 67 1 -0.01 0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.01 -0.07 0.06 0.00 0.00 0.00 0.00 0.01 0.00 69 6 -0.05 0.02 -0.05 -0.02 -0.03 0.06 0.00 0.00 0.00 70 6 0.01 0.02 0.02 0.02 0.20 0.17 0.00 0.00 0.00 71 6 0.00 -0.02 0.06 -0.14 0.06 0.06 0.00 0.00 0.00 72 6 0.04 0.04 0.03 0.01 0.01 -0.03 0.00 0.00 0.00 73 6 -0.02 0.10 -0.11 -0.01 0.05 0.01 0.00 0.00 0.00 74 1 -0.18 0.18 0.07 -0.05 -0.06 0.07 0.00 0.00 0.00 75 1 -0.05 -0.08 0.11 -0.16 -0.01 0.05 0.00 0.00 0.00 76 1 0.01 -0.04 0.08 0.07 0.01 -0.10 0.00 0.00 0.00 77 1 0.03 0.13 -0.08 -0.07 0.19 0.05 0.00 0.00 0.00 78 1 0.01 0.02 0.01 -0.07 0.27 0.20 0.00 0.00 0.00 79 8 -0.01 0.02 0.01 0.03 -0.09 -0.02 0.00 0.00 0.00 80 8 0.01 0.00 -0.01 0.05 0.00 -0.06 0.00 0.00 0.00 81 1 0.04 0.00 -0.03 0.22 0.09 -0.30 0.00 0.00 0.00 82 8 -0.03 -0.06 -0.01 -0.04 -0.16 -0.04 0.00 0.00 0.00 83 1 0.02 -0.04 0.01 0.22 0.09 -0.04 0.00 0.00 0.00 84 8 0.00 0.00 -0.01 0.04 -0.03 -0.04 0.00 0.00 0.00 85 1 -0.08 -0.31 0.11 0.07 0.06 -0.08 0.00 0.00 0.00 86 6 0.09 -0.13 0.05 0.01 0.02 -0.01 0.00 0.00 0.00 87 8 0.03 0.03 -0.06 0.02 -0.03 0.01 0.00 0.00 0.00 88 8 -0.07 0.00 0.02 0.01 0.02 -0.01 0.00 0.00 0.00 89 1 0.05 0.02 0.13 -0.39 0.29 -0.40 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 780.6365 790.5949 809.9625 Red. masses -- 5.0591 5.6808 1.7284 Frc consts -- 1.8164 2.0920 0.6681 IR Inten -- 18.0316 48.4901 40.0922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 0.06 0.03 0.02 0.00 0.00 0.00 0.00 2 6 -0.07 0.24 0.12 -0.04 -0.14 -0.06 0.01 0.01 0.00 3 6 0.01 0.13 -0.18 0.00 -0.04 0.06 0.00 0.00 0.00 4 6 0.05 -0.03 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 5 6 0.02 -0.07 0.01 0.03 0.02 0.02 -0.01 0.00 0.00 6 1 0.05 0.05 -0.20 0.01 0.00 0.07 0.00 0.00 -0.01 7 1 -0.06 -0.08 0.13 0.02 -0.01 -0.01 0.00 0.00 0.00 8 1 0.08 0.39 0.16 0.00 -0.14 -0.06 0.00 0.00 0.01 9 1 -0.18 0.27 0.14 -0.03 -0.16 -0.05 0.01 0.01 0.00 10 8 -0.12 -0.09 0.13 0.02 0.06 -0.06 0.00 -0.01 0.00 11 8 0.00 0.01 -0.06 -0.07 0.03 0.03 0.01 -0.01 0.00 12 8 0.00 -0.12 -0.03 0.00 0.07 0.02 0.00 -0.01 0.00 13 1 -0.10 -0.37 -0.12 0.05 0.14 0.06 0.00 -0.01 0.00 14 8 0.01 0.02 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 15 1 0.00 0.06 0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 16 6 0.19 0.08 0.01 -0.07 -0.04 -0.02 0.00 0.00 0.00 17 8 -0.05 0.03 -0.07 0.02 0.00 0.01 0.00 0.00 0.00 18 8 0.03 -0.08 -0.08 0.00 0.02 0.02 0.00 0.00 0.00 19 6 -0.04 0.06 0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 20 1 -0.03 0.03 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 -0.05 0.09 0.10 0.01 -0.02 -0.02 0.00 0.00 0.00 22 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.06 -0.07 0.00 0.08 -0.09 -0.03 -0.02 0.01 0.00 24 6 0.05 0.00 0.00 0.06 -0.03 0.11 0.00 0.00 0.01 25 6 0.05 -0.04 -0.01 0.11 -0.12 0.04 0.00 0.00 0.00 26 6 0.01 0.02 0.01 0.03 0.08 -0.06 -0.01 0.00 0.00 27 6 0.06 -0.02 -0.03 0.12 0.02 -0.10 -0.02 0.00 0.01 28 1 0.06 -0.16 -0.04 0.05 -0.18 -0.05 -0.02 0.04 0.01 29 1 0.06 -0.08 -0.05 0.19 -0.26 -0.12 0.00 0.01 0.00 30 1 0.00 0.05 0.03 -0.03 0.06 -0.01 0.00 -0.01 -0.01 31 1 0.00 -0.02 -0.07 0.19 0.08 -0.03 -0.01 0.00 0.01 32 1 0.01 -0.02 -0.03 -0.08 0.02 0.06 0.00 0.00 0.01 33 8 -0.01 0.04 0.05 -0.03 0.07 0.08 0.00 -0.01 -0.01 34 8 -0.02 0.01 -0.04 -0.01 0.03 -0.11 0.01 0.00 0.01 35 8 -0.02 -0.02 0.00 -0.05 -0.05 -0.01 0.00 0.00 0.00 36 1 0.01 0.02 -0.01 0.07 0.10 -0.04 0.00 0.00 0.00 37 8 -0.02 0.03 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 38 1 -0.05 -0.02 0.04 -0.06 0.05 0.08 0.00 -0.01 0.00 39 6 -0.04 -0.01 -0.04 -0.03 -0.03 -0.02 0.01 -0.01 0.01 40 8 0.02 0.00 -0.01 0.03 0.00 -0.01 0.00 0.00 0.00 41 8 -0.02 0.00 0.03 -0.03 0.00 0.03 0.00 0.00 0.00 42 6 0.01 0.02 0.01 0.01 0.03 0.02 0.00 0.00 0.00 43 1 0.00 0.03 0.03 0.00 0.06 0.04 0.00 0.00 0.00 44 1 0.00 0.04 0.04 0.01 0.05 0.05 0.00 0.00 0.00 45 1 -0.03 -0.02 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 46 6 -0.05 0.03 0.01 -0.16 0.10 0.03 0.00 0.01 0.00 47 6 0.00 -0.01 0.01 0.04 -0.04 0.06 0.02 0.00 -0.01 48 6 0.01 -0.05 0.02 0.05 -0.11 0.05 0.00 0.01 0.00 49 6 0.00 -0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.02 0.00 50 6 -0.04 0.02 0.00 -0.14 0.07 -0.09 -0.01 -0.01 -0.02 51 1 -0.10 -0.05 0.01 -0.28 -0.09 0.02 0.01 0.03 0.01 52 1 0.03 -0.06 0.00 0.07 -0.15 -0.01 0.00 0.02 0.01 53 1 -0.01 -0.01 0.00 -0.02 -0.06 0.03 0.00 -0.04 0.01 54 1 -0.01 0.02 0.00 -0.10 0.09 -0.11 -0.02 0.01 -0.02 55 1 0.01 0.02 0.01 0.07 0.02 0.07 0.02 -0.02 -0.02 56 8 0.01 0.02 0.00 0.04 0.05 0.02 0.01 -0.01 0.01 57 8 0.00 0.00 0.00 0.00 0.02 0.01 0.02 0.01 0.02 58 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 59 1 0.00 -0.01 -0.04 0.02 -0.02 -0.13 0.00 0.01 0.01 60 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 61 1 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 -0.01 62 6 0.07 0.03 -0.03 0.19 0.11 -0.10 0.01 0.02 -0.01 63 8 -0.01 0.00 0.03 -0.01 0.01 0.12 0.00 0.00 0.02 64 8 -0.03 -0.02 -0.02 -0.08 -0.05 -0.08 -0.01 -0.01 -0.02 65 6 0.00 -0.01 0.00 0.01 -0.04 0.02 0.00 -0.01 0.00 66 1 0.01 -0.05 -0.01 0.01 -0.19 -0.03 0.00 -0.03 0.00 67 1 0.00 -0.02 -0.02 0.01 -0.09 -0.05 0.00 -0.02 -0.01 68 1 -0.01 0.04 -0.03 -0.03 0.14 -0.09 -0.01 0.02 -0.01 69 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.04 -0.01 70 6 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.05 0.06 71 6 0.00 0.00 0.00 0.01 0.00 0.00 0.11 -0.06 -0.03 72 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.03 -0.01 -0.03 73 6 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.00 0.03 74 1 0.00 -0.01 0.00 -0.03 0.03 0.00 0.05 0.15 -0.02 75 1 0.00 0.00 0.00 0.02 -0.01 -0.02 0.18 -0.11 -0.14 76 1 0.00 0.00 0.00 -0.02 -0.03 -0.01 -0.05 -0.04 0.00 77 1 0.00 0.00 0.00 0.03 -0.03 -0.02 -0.01 0.00 0.03 78 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.06 79 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.08 -0.03 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 81 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.02 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 83 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.11 -0.10 0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 85 1 0.01 0.01 -0.01 0.00 0.04 0.00 -0.04 0.02 0.06 86 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 -0.07 0.02 87 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 -0.01 0.00 88 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.01 0.00 89 1 0.00 0.00 0.00 0.02 -0.02 0.01 -0.57 0.46 -0.51 103 104 105 A A A Frequencies -- 813.3828 817.0181 827.4015 Red. masses -- 4.3031 5.5283 3.0414 Frc consts -- 1.6773 2.1742 1.2267 IR Inten -- 6.6372 10.9884 13.5238 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 2 6 -0.10 -0.09 -0.02 0.03 -0.02 -0.01 0.02 0.01 0.00 3 6 -0.01 -0.02 0.03 0.01 0.04 -0.06 0.00 0.01 -0.01 4 6 0.04 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 5 6 0.05 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 6 1 0.03 -0.02 0.05 0.00 0.08 -0.05 0.00 0.01 -0.01 7 1 0.03 -0.02 0.02 -0.06 -0.02 0.02 -0.01 0.00 0.00 8 1 0.04 -0.02 -0.05 -0.01 0.00 0.03 -0.01 0.00 0.01 9 1 -0.12 -0.09 -0.01 0.06 -0.05 0.03 0.02 0.00 0.00 10 8 -0.02 0.04 -0.03 -0.01 -0.01 0.03 0.00 -0.01 0.01 11 8 -0.08 0.07 -0.03 0.00 0.01 0.04 0.01 -0.01 0.01 12 8 0.00 0.03 0.01 0.00 0.01 0.01 0.00 0.00 0.00 13 1 0.02 0.10 0.03 -0.02 -0.08 -0.01 0.00 -0.02 0.00 14 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 0.03 0.00 -0.01 -0.02 0.00 0.00 -0.01 16 6 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 19 6 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 23 6 0.14 -0.10 0.03 0.14 0.07 0.03 -0.02 0.01 -0.01 24 6 0.00 0.01 -0.07 -0.08 -0.12 0.07 0.00 -0.01 0.02 25 6 0.02 -0.01 0.01 0.00 -0.02 0.05 0.01 -0.01 0.01 26 6 0.04 0.02 0.04 -0.10 -0.03 -0.09 -0.01 0.00 -0.02 27 6 0.11 -0.02 -0.07 0.06 -0.03 -0.08 -0.01 0.01 0.00 28 1 0.12 -0.27 -0.04 0.12 0.00 0.01 -0.02 0.03 0.01 29 1 -0.04 -0.04 0.04 0.09 0.02 -0.02 0.03 -0.02 -0.02 30 1 0.00 0.05 0.07 -0.13 -0.14 -0.11 -0.01 -0.01 -0.02 31 1 0.07 -0.02 -0.09 0.14 -0.15 -0.11 0.01 0.01 0.01 32 1 -0.03 -0.04 -0.11 -0.15 -0.15 0.03 -0.01 0.01 0.02 33 8 -0.03 0.05 0.09 -0.09 -0.07 0.02 0.00 0.00 -0.01 34 8 -0.02 -0.02 -0.04 0.02 0.03 0.01 -0.01 0.00 0.00 35 8 -0.03 -0.03 -0.01 0.02 0.04 0.01 0.00 0.00 0.00 36 1 -0.03 -0.01 0.00 0.08 0.12 -0.01 0.02 0.02 -0.01 37 8 -0.03 0.03 0.02 0.03 0.00 -0.01 0.00 0.00 0.00 38 1 0.04 0.04 -0.04 -0.07 0.06 0.11 -0.02 0.00 0.02 39 6 -0.06 0.05 -0.08 0.02 0.29 -0.07 0.01 -0.01 0.01 40 8 -0.01 -0.01 0.03 -0.22 -0.04 0.18 0.00 0.00 0.00 41 8 0.01 -0.03 0.02 0.20 -0.07 -0.13 0.00 0.00 0.00 42 6 0.01 0.02 0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 43 1 0.00 0.00 -0.01 0.02 -0.25 -0.21 0.00 0.00 0.00 44 1 0.01 0.03 0.01 0.03 -0.18 -0.21 0.00 0.00 0.00 45 1 0.01 0.04 0.01 0.26 0.36 0.10 0.00 0.00 0.00 46 6 0.00 -0.05 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.04 47 6 -0.09 0.01 -0.12 0.02 0.00 0.02 -0.02 0.02 0.15 48 6 -0.02 -0.02 -0.01 0.00 0.01 0.00 0.01 -0.07 0.03 49 6 0.06 0.03 0.03 -0.01 -0.01 -0.01 0.01 0.05 -0.01 50 6 0.08 0.01 0.18 -0.01 0.00 -0.03 -0.01 0.04 -0.05 51 1 -0.07 -0.12 0.01 0.01 0.01 0.00 -0.01 -0.04 -0.04 52 1 0.01 0.01 0.04 0.00 0.00 0.00 -0.02 -0.14 -0.06 53 1 0.04 0.12 -0.08 -0.01 -0.03 0.01 -0.04 0.10 -0.02 54 1 0.19 -0.07 0.18 -0.03 0.04 -0.03 -0.04 0.04 -0.04 55 1 -0.14 0.01 -0.13 0.03 0.00 0.02 0.06 0.15 0.18 56 8 -0.04 0.00 -0.06 0.00 0.00 0.01 0.00 0.06 -0.01 57 8 -0.03 -0.03 -0.05 0.01 0.00 0.01 -0.04 -0.03 -0.04 58 8 -0.01 0.03 0.03 0.00 -0.01 -0.01 0.02 -0.02 -0.07 59 1 -0.03 -0.02 0.06 0.01 0.00 -0.01 0.04 -0.01 -0.11 60 8 0.02 0.01 -0.06 0.00 0.00 0.01 -0.01 -0.01 0.02 61 1 0.06 0.03 -0.02 -0.05 -0.02 -0.01 -0.05 -0.02 0.06 62 6 0.00 -0.09 0.04 -0.01 0.01 -0.01 -0.04 -0.03 0.03 63 8 -0.03 -0.01 -0.10 0.01 0.00 0.02 0.00 0.00 -0.03 64 8 0.03 0.04 0.09 0.00 0.00 -0.01 0.02 0.00 0.03 65 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 66 1 0.00 0.14 0.03 0.00 -0.02 -0.01 0.00 0.05 0.01 67 1 -0.01 0.11 0.04 0.00 -0.01 -0.01 0.00 0.03 0.01 68 1 0.04 -0.14 0.08 -0.01 0.03 -0.01 0.01 -0.04 0.03 69 6 0.05 -0.01 0.05 -0.01 0.01 -0.01 0.04 -0.09 0.02 70 6 -0.02 -0.03 -0.06 0.01 0.00 0.02 -0.02 -0.04 -0.10 71 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 72 6 0.04 0.03 0.03 -0.01 -0.01 -0.01 0.06 0.05 0.05 73 6 -0.01 0.01 0.06 0.00 0.00 -0.01 0.12 -0.02 -0.12 74 1 0.12 -0.07 -0.01 -0.02 0.02 0.00 0.00 -0.19 0.02 75 1 -0.01 0.02 0.02 0.01 -0.01 -0.01 -0.06 0.01 0.09 76 1 0.04 0.07 0.02 -0.01 -0.01 -0.01 0.02 0.10 0.09 77 1 -0.10 0.05 0.05 0.02 -0.01 -0.01 0.13 -0.07 -0.15 78 1 0.00 -0.06 -0.06 0.00 0.01 0.02 0.06 -0.06 -0.15 79 8 0.04 0.03 0.00 -0.01 0.00 0.00 -0.06 -0.05 0.08 80 8 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.03 -0.03 81 1 -0.06 -0.01 0.06 0.01 0.00 -0.01 -0.06 0.00 0.06 82 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.02 83 1 -0.04 -0.02 0.01 0.00 0.00 0.00 -0.05 -0.03 0.01 84 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 0.04 0.02 85 1 0.02 -0.04 -0.03 -0.01 0.00 0.02 -0.03 -0.08 0.01 86 6 -0.03 0.00 -0.04 0.01 0.00 0.01 -0.01 0.08 0.02 87 8 0.04 -0.01 0.01 0.00 0.00 0.00 -0.04 -0.03 0.09 88 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.06 0.04 -0.04 89 1 -0.33 0.27 -0.28 0.04 -0.03 0.03 -0.45 0.29 -0.50 106 107 108 A A A Frequencies -- 835.5394 843.1598 843.5839 Red. masses -- 4.2710 2.9841 1.8895 Frc consts -- 1.7568 1.2499 0.7922 IR Inten -- 40.6997 71.9378 18.5549 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.02 0.05 -0.02 0.02 0.09 -0.01 2 6 -0.12 0.00 0.01 -0.06 0.05 0.03 0.01 0.01 0.01 3 6 -0.03 -0.05 0.09 -0.03 -0.04 0.08 -0.01 -0.01 0.01 4 6 0.06 -0.02 0.00 0.03 -0.02 -0.01 -0.01 0.00 -0.01 5 6 0.07 0.02 -0.01 0.02 -0.06 -0.09 -0.03 -0.11 -0.11 6 1 0.01 -0.11 0.08 -0.01 -0.12 0.07 0.00 -0.02 0.01 7 1 0.08 -0.01 0.01 0.06 0.01 0.04 -0.01 0.00 0.06 8 1 0.04 -0.02 -0.10 0.16 0.51 0.25 0.19 0.75 0.46 9 1 -0.17 0.03 -0.03 -0.10 0.10 -0.02 0.01 0.02 0.01 10 8 -0.03 0.03 -0.04 0.00 0.03 -0.04 0.02 0.02 -0.01 11 8 -0.06 0.08 -0.08 -0.02 0.02 -0.03 0.00 -0.01 0.02 12 8 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 -0.01 0.00 13 1 0.04 0.14 0.03 0.04 0.09 0.02 0.01 0.01 0.00 14 8 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.04 15 1 -0.01 0.03 0.06 -0.01 0.05 0.07 0.00 0.04 0.05 16 6 0.00 0.00 0.00 -0.05 -0.03 -0.02 -0.07 -0.04 -0.04 17 8 0.00 0.00 -0.01 0.01 -0.01 0.03 0.02 -0.02 0.04 18 8 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.01 19 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.02 21 1 0.00 0.01 0.01 0.02 -0.03 -0.05 0.02 -0.04 -0.06 22 1 0.00 -0.01 0.00 -0.01 0.02 0.01 -0.01 0.04 0.01 23 6 0.10 -0.09 0.05 0.03 -0.03 0.02 -0.01 0.01 -0.01 24 6 0.03 0.02 -0.10 0.00 0.00 -0.03 0.00 0.00 0.02 25 6 0.00 0.03 -0.07 -0.02 0.03 -0.03 0.01 -0.01 0.01 26 6 0.05 -0.01 0.11 0.02 -0.01 0.04 -0.01 0.00 -0.02 27 6 0.02 -0.05 0.05 0.00 -0.03 0.03 0.00 0.01 -0.02 28 1 0.14 -0.21 -0.05 0.06 -0.06 -0.03 -0.02 0.02 0.01 29 1 -0.09 0.05 0.03 -0.05 0.04 0.01 0.03 -0.02 -0.01 30 1 0.08 0.11 0.13 0.05 0.05 0.03 -0.02 -0.02 -0.02 31 1 -0.12 -0.06 -0.04 -0.05 -0.04 -0.01 0.04 0.01 0.01 32 1 0.14 -0.11 -0.11 0.04 -0.05 -0.03 -0.03 0.02 0.02 33 8 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 34 8 -0.03 0.00 0.07 0.02 0.01 0.03 -0.01 0.00 -0.02 35 8 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 36 1 -0.05 -0.08 0.01 -0.03 -0.05 0.00 0.01 0.02 0.00 37 8 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.09 -0.02 -0.12 0.04 -0.03 -0.05 -0.02 0.00 0.03 39 6 -0.04 0.05 -0.07 -0.01 0.03 -0.02 0.00 -0.01 0.01 40 8 -0.01 -0.01 0.02 -0.02 -0.01 0.02 0.00 0.00 0.00 41 8 0.01 -0.02 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 42 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 44 1 0.01 0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 45 1 0.01 0.03 0.01 0.02 0.03 0.01 0.00 0.00 0.00 46 6 0.09 -0.01 -0.07 0.02 0.00 -0.02 -0.02 0.00 0.01 47 6 0.07 0.05 0.10 -0.02 -0.03 0.01 0.01 0.01 -0.01 48 6 -0.02 -0.02 0.00 -0.01 0.14 -0.04 0.00 -0.07 0.02 49 6 -0.07 -0.03 -0.04 0.01 -0.01 0.01 -0.01 0.00 -0.01 50 6 0.02 0.00 -0.02 -0.02 -0.08 0.00 0.01 0.04 0.00 51 1 0.17 0.10 -0.05 0.05 0.03 0.00 -0.03 -0.02 0.00 52 1 -0.03 -0.05 -0.04 -0.06 0.15 -0.02 0.03 -0.08 0.01 53 1 -0.14 0.00 -0.02 0.13 -0.11 0.06 -0.06 0.06 -0.03 54 1 -0.08 0.05 -0.01 -0.09 -0.13 0.03 0.04 0.07 -0.01 55 1 0.14 0.13 0.12 -0.05 -0.16 0.00 0.02 0.08 0.00 56 8 -0.03 0.01 0.00 0.04 -0.06 0.04 -0.02 0.03 -0.02 57 8 0.06 0.01 0.04 -0.04 0.00 -0.01 0.02 0.00 0.00 58 8 0.01 -0.02 -0.04 -0.01 -0.01 0.01 0.00 0.01 0.00 59 1 0.02 0.01 -0.04 -0.01 0.02 0.10 0.01 -0.01 -0.05 60 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 61 1 -0.01 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.02 62 6 -0.09 0.01 0.02 -0.01 0.07 -0.06 0.01 -0.04 0.03 63 8 0.02 0.00 0.01 0.03 0.01 0.12 -0.02 -0.01 -0.06 64 8 0.02 -0.01 -0.02 -0.03 -0.02 -0.10 0.02 0.01 0.05 65 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 66 1 0.00 0.00 -0.01 0.00 -0.13 -0.04 0.00 0.06 0.02 67 1 0.00 -0.03 0.00 0.01 -0.10 -0.05 0.00 0.05 0.03 68 1 -0.02 0.03 -0.01 -0.05 0.19 -0.10 0.03 -0.10 0.05 69 6 -0.04 0.01 -0.09 0.01 -0.02 0.03 -0.01 0.01 -0.01 70 6 0.06 0.02 0.14 -0.04 -0.02 -0.10 0.02 0.01 0.05 71 6 0.07 -0.04 0.00 -0.05 0.02 0.01 0.02 -0.01 0.00 72 6 -0.04 -0.01 -0.05 0.03 0.01 0.04 -0.01 0.00 -0.02 73 6 0.08 -0.03 -0.07 -0.02 0.01 -0.02 0.01 0.00 0.01 74 1 -0.05 0.09 -0.05 -0.03 -0.08 0.04 0.02 0.04 -0.02 75 1 0.15 -0.12 -0.15 -0.11 0.08 0.12 0.05 -0.04 -0.05 76 1 -0.05 0.00 -0.03 0.02 -0.01 0.04 -0.01 0.00 -0.02 77 1 0.20 -0.10 -0.06 -0.05 0.03 -0.02 0.02 -0.01 0.01 78 1 -0.02 0.12 0.13 0.03 -0.08 -0.11 -0.02 0.04 0.05 79 8 -0.13 -0.01 0.00 0.06 -0.02 0.03 -0.03 0.01 -0.01 80 8 -0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 81 1 0.10 0.03 -0.11 -0.07 -0.02 0.07 0.03 0.01 -0.03 82 8 -0.01 -0.04 -0.02 0.01 0.02 0.02 0.00 -0.01 -0.01 83 1 -0.03 -0.08 0.00 0.02 0.05 0.00 -0.01 -0.02 0.00 84 8 -0.01 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 85 1 -0.09 -0.03 0.12 0.06 0.05 -0.09 -0.03 -0.03 0.04 86 6 0.04 0.00 0.06 -0.01 0.02 -0.01 0.00 -0.01 0.01 87 8 -0.05 0.02 0.02 0.01 -0.01 0.01 0.00 0.01 -0.01 88 8 0.02 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 89 1 0.18 -0.16 0.11 -0.19 0.14 -0.16 0.09 -0.06 0.08 109 110 111 A A A Frequencies -- 853.7762 862.2847 883.0292 Red. masses -- 3.8904 4.2761 4.1706 Frc consts -- 1.6708 1.8733 1.9160 IR Inten -- 21.5126 2.0062 24.1467 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.06 0.02 0.01 -0.04 0.01 0.01 -0.01 2 6 -0.06 0.24 0.11 0.02 0.12 0.06 0.02 0.03 0.03 3 6 -0.05 -0.09 0.17 -0.01 -0.02 0.05 0.01 0.00 0.00 4 6 0.04 -0.04 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 5 6 0.06 0.09 -0.02 0.00 0.03 0.00 -0.01 0.00 0.01 6 1 -0.06 -0.29 0.12 -0.02 -0.10 0.02 0.01 -0.02 -0.01 7 1 0.20 0.04 -0.06 0.06 0.02 -0.03 0.00 0.01 -0.01 8 1 -0.04 -0.32 -0.28 -0.03 -0.15 -0.08 -0.02 -0.05 0.00 9 1 -0.18 0.45 -0.12 -0.03 0.22 -0.06 0.01 0.07 -0.02 10 8 0.02 0.01 -0.12 0.02 0.00 -0.05 0.01 0.00 -0.02 11 8 0.01 -0.02 0.00 0.02 -0.05 0.05 0.01 -0.03 0.04 12 8 -0.01 -0.13 -0.07 -0.01 -0.06 -0.03 0.00 -0.02 -0.01 13 1 0.11 0.09 0.02 0.03 -0.02 -0.01 0.00 -0.03 -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 0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.02 16 6 -0.02 0.02 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 18 8 -0.02 0.01 0.03 -0.01 0.01 0.02 0.00 0.00 0.01 19 6 0.02 -0.02 -0.02 0.01 -0.02 -0.01 0.00 -0.01 0.00 20 1 0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 21 1 0.01 -0.03 -0.02 0.01 -0.02 -0.02 0.00 -0.01 -0.01 22 1 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 23 6 0.01 0.00 -0.01 -0.02 0.04 -0.04 0.00 0.03 -0.02 24 6 0.00 -0.02 0.06 -0.04 -0.01 0.03 -0.02 0.00 -0.03 25 6 0.00 -0.01 0.00 -0.03 0.00 0.06 0.01 -0.01 0.03 26 6 -0.01 0.00 -0.03 -0.02 0.01 -0.06 -0.01 0.00 -0.02 27 6 -0.02 -0.01 0.02 0.02 0.02 -0.07 0.04 0.02 -0.08 28 1 0.03 0.00 -0.03 -0.07 0.09 0.03 -0.06 0.06 0.05 29 1 0.06 -0.02 -0.07 0.00 0.00 0.03 -0.01 -0.01 0.05 30 1 0.02 0.02 -0.05 -0.04 -0.06 -0.07 -0.06 -0.06 0.00 31 1 0.01 -0.03 0.03 0.15 -0.01 -0.02 0.13 -0.04 -0.06 32 1 -0.02 0.02 0.07 -0.12 0.05 0.01 -0.05 -0.02 -0.06 33 8 0.00 -0.01 -0.02 0.00 0.01 0.04 -0.01 0.01 0.05 34 8 0.01 0.00 -0.01 0.04 -0.02 -0.07 -0.02 -0.01 -0.02 35 8 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 36 1 0.02 0.02 0.00 0.00 0.02 0.00 0.01 0.03 0.01 37 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 38 1 -0.04 -0.07 0.03 -0.05 -0.01 0.06 -0.04 0.01 0.04 39 6 0.01 0.02 0.00 0.02 -0.02 0.03 0.00 -0.02 0.01 40 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 41 8 0.03 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 44 1 0.01 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.01 0.01 45 1 0.04 0.05 0.02 0.00 0.00 0.00 -0.01 -0.02 -0.01 46 6 -0.04 0.02 0.02 -0.07 -0.02 0.04 0.04 -0.13 -0.10 47 6 0.02 0.00 0.00 -0.08 -0.01 -0.07 0.05 0.04 0.15 48 6 0.03 -0.07 0.04 -0.05 0.06 -0.05 -0.05 -0.09 0.01 49 6 0.01 0.01 -0.01 0.04 0.03 0.04 -0.02 0.10 -0.01 50 6 -0.02 0.06 -0.09 0.06 -0.06 0.20 0.03 -0.05 0.12 51 1 -0.06 -0.01 0.02 -0.16 -0.12 0.01 0.05 -0.22 -0.04 52 1 0.06 -0.09 0.02 -0.10 0.08 -0.02 -0.21 -0.17 -0.11 53 1 -0.03 0.02 0.01 0.07 0.08 -0.05 -0.12 0.23 -0.10 54 1 -0.01 0.13 -0.11 0.19 -0.24 0.21 -0.01 -0.23 0.17 55 1 0.03 0.05 0.00 -0.15 -0.08 -0.09 0.22 0.20 0.19 56 8 0.00 0.04 -0.01 -0.01 -0.04 -0.04 -0.04 0.08 0.01 57 8 0.00 0.00 -0.01 -0.02 0.01 0.00 0.03 -0.01 -0.04 58 8 0.00 0.01 0.00 -0.01 0.01 0.03 0.03 -0.02 -0.07 59 1 0.02 -0.01 -0.09 -0.04 -0.02 0.15 0.04 0.02 -0.05 60 8 -0.01 -0.01 0.03 0.02 0.01 -0.07 0.02 0.00 -0.06 61 1 -0.04 -0.02 0.03 0.06 0.02 -0.04 -0.03 -0.03 0.07 62 6 0.03 -0.03 0.03 0.06 0.02 -0.05 -0.10 -0.02 -0.03 63 8 -0.03 -0.01 -0.07 0.01 0.00 0.06 0.06 -0.01 0.13 64 8 0.01 0.01 0.06 -0.03 0.00 -0.04 0.00 -0.01 -0.08 65 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 0.10 0.00 66 1 0.00 0.07 0.02 0.00 -0.05 -0.02 -0.01 -0.02 -0.04 67 1 0.00 0.05 0.03 0.00 -0.02 -0.03 -0.01 -0.02 -0.05 68 1 0.04 -0.13 0.06 -0.02 0.11 -0.05 -0.07 0.25 -0.09 69 6 0.00 0.02 0.04 0.02 -0.06 -0.09 0.04 0.06 0.14 70 6 -0.02 0.00 -0.03 0.05 0.02 0.11 -0.02 0.02 -0.01 71 6 -0.02 0.01 0.01 0.06 -0.02 -0.03 0.04 -0.03 0.03 72 6 -0.01 -0.02 0.00 0.04 0.06 -0.01 -0.06 -0.05 -0.04 73 6 -0.05 0.02 0.03 0.12 -0.05 -0.05 -0.04 0.05 0.03 74 1 0.00 0.02 0.03 0.08 -0.06 -0.12 0.11 0.06 0.10 75 1 -0.03 0.03 0.04 0.12 -0.11 -0.17 0.03 -0.04 0.05 76 1 0.00 -0.05 0.00 0.03 0.19 -0.02 -0.08 -0.16 0.01 77 1 -0.09 0.05 0.03 0.21 -0.13 -0.05 -0.15 0.16 0.04 78 1 0.00 -0.03 -0.02 -0.02 0.10 0.10 -0.05 0.05 0.00 79 8 0.05 0.01 -0.01 -0.13 0.00 0.01 0.01 0.02 -0.03 80 8 0.00 -0.01 0.01 -0.01 0.02 -0.02 0.00 -0.01 0.01 81 1 -0.03 -0.01 0.03 0.08 0.04 -0.10 -0.01 0.01 -0.01 82 8 0.01 0.01 0.00 -0.02 -0.05 -0.01 0.00 0.01 -0.01 83 1 0.02 0.03 0.00 -0.06 -0.10 0.01 -0.01 -0.01 0.00 84 8 0.01 -0.01 -0.01 -0.04 0.03 0.03 0.03 -0.01 -0.01 85 1 0.00 -0.03 0.00 -0.01 0.04 0.00 -0.08 -0.09 0.13 86 6 -0.02 -0.01 -0.03 0.04 0.03 0.06 -0.08 0.00 -0.09 87 8 0.03 0.00 -0.03 -0.07 0.01 0.06 0.07 -0.01 -0.06 88 8 -0.02 -0.01 0.02 0.04 0.03 -0.03 -0.03 -0.04 0.04 89 1 -0.02 0.03 0.01 0.11 -0.12 0.03 0.07 -0.02 0.12 112 113 114 A A A Frequencies -- 891.5393 894.2124 897.3539 Red. masses -- 4.3398 3.3349 3.9481 Frc consts -- 2.0324 1.5711 1.8731 IR Inten -- 28.5881 16.6959 18.4596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 0.00 0.00 -0.01 0.01 0.00 -0.01 2 6 -0.03 -0.05 -0.05 0.01 0.02 0.02 0.01 0.01 0.02 3 6 -0.02 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 4 6 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 5 6 0.03 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 6 1 -0.03 0.03 0.01 0.01 -0.03 0.00 0.02 -0.01 -0.01 7 1 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 8 1 0.03 0.10 -0.03 -0.01 -0.02 0.01 -0.01 -0.03 0.01 9 1 -0.01 -0.11 0.03 0.02 0.04 -0.01 0.00 0.03 -0.01 10 8 -0.02 0.00 0.04 0.01 0.00 -0.01 0.01 0.00 -0.02 11 8 0.00 0.06 -0.08 0.00 0.00 0.02 0.00 -0.02 0.03 12 8 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 13 1 0.01 0.06 0.02 0.03 -0.04 0.00 -0.01 -0.02 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.02 0.04 0.00 -0.01 -0.01 0.00 -0.01 -0.01 16 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 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 0.01 19 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 -0.07 0.05 0.11 -0.07 0.15 -0.02 0.04 -0.04 24 6 0.00 0.01 0.08 -0.03 0.04 -0.01 0.01 -0.01 -0.03 25 6 -0.09 0.06 -0.01 0.05 -0.10 0.11 0.07 -0.04 -0.03 26 6 0.00 0.01 0.00 -0.12 -0.03 -0.16 0.02 0.00 0.02 27 6 -0.09 -0.01 0.17 -0.03 0.13 0.07 0.04 -0.01 -0.08 28 1 0.14 -0.14 -0.11 0.22 -0.16 -0.01 -0.08 0.07 0.05 29 1 -0.03 0.07 -0.05 0.10 -0.08 0.07 0.04 -0.05 -0.02 30 1 0.13 0.09 -0.07 -0.25 -0.28 -0.14 -0.03 0.01 0.07 31 1 -0.26 0.17 0.18 -0.04 0.45 0.25 0.11 -0.14 -0.12 32 1 0.03 0.13 0.15 -0.06 0.25 0.06 0.02 -0.11 -0.07 33 8 0.02 -0.03 -0.13 0.02 0.00 -0.10 -0.01 0.01 0.07 34 8 0.12 -0.03 -0.01 -0.05 0.02 0.01 -0.08 0.04 0.03 35 8 0.03 0.02 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.01 36 1 -0.04 -0.08 0.01 0.12 0.22 -0.01 0.02 0.03 -0.01 37 8 0.03 -0.04 -0.03 0.02 -0.03 -0.01 -0.03 0.02 0.02 38 1 0.07 -0.02 -0.06 -0.14 0.04 0.18 -0.02 0.00 0.01 39 6 0.00 0.03 -0.03 -0.10 0.06 -0.08 0.01 -0.02 0.02 40 8 -0.02 -0.01 0.02 0.09 0.00 -0.03 0.00 0.00 0.00 41 8 0.03 0.00 -0.01 -0.04 -0.03 0.05 -0.01 0.00 0.00 42 6 0.00 0.01 0.01 0.00 -0.04 -0.02 0.00 0.00 0.00 43 1 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.00 0.00 0.00 44 1 0.01 -0.01 -0.02 -0.02 0.04 0.05 0.00 0.00 0.00 45 1 0.03 0.05 0.02 -0.10 -0.14 -0.07 0.00 0.00 0.00 46 6 -0.15 -0.02 0.02 0.08 0.00 -0.02 0.09 0.05 -0.01 47 6 -0.06 -0.06 0.02 -0.02 0.02 0.00 -0.12 -0.01 0.02 48 6 -0.02 -0.05 0.00 0.01 0.03 0.00 0.05 0.10 0.00 49 6 0.09 0.11 0.04 -0.01 -0.04 -0.01 0.03 -0.08 0.01 50 6 -0.02 -0.04 -0.04 0.00 0.02 0.02 -0.05 0.03 -0.09 51 1 -0.20 -0.14 0.04 0.11 0.05 -0.01 0.16 0.19 -0.03 52 1 -0.15 -0.10 -0.07 0.07 0.06 0.02 0.16 0.14 0.04 53 1 0.12 0.12 0.01 0.00 -0.06 0.00 0.15 -0.22 0.10 54 1 -0.01 -0.16 -0.02 -0.03 0.05 0.02 -0.14 0.14 -0.10 55 1 -0.06 -0.08 0.02 -0.02 -0.01 0.00 -0.16 -0.14 0.01 56 8 0.04 0.07 0.01 0.00 -0.04 0.01 0.06 -0.07 0.03 57 8 -0.06 0.00 -0.07 0.00 0.00 -0.01 -0.08 0.00 -0.07 58 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 59 1 -0.01 -0.03 0.01 0.00 0.00 0.01 -0.01 -0.02 0.00 60 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.04 61 1 -0.07 -0.04 0.03 0.01 0.01 -0.05 0.03 0.03 -0.05 62 6 0.08 -0.01 -0.03 -0.05 0.00 0.01 -0.04 0.02 0.03 63 8 -0.01 0.00 0.02 0.01 0.00 0.01 -0.01 0.01 -0.05 64 8 -0.02 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 0.01 65 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 66 1 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.01 67 1 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.02 0.02 68 1 0.00 0.03 -0.01 -0.01 0.02 -0.01 0.02 -0.09 0.03 69 6 0.11 -0.03 0.10 0.01 -0.01 0.01 0.16 -0.06 0.15 70 6 0.00 0.03 0.06 0.00 0.00 0.01 -0.01 0.04 0.05 71 6 0.09 -0.03 -0.01 0.01 0.00 0.00 0.11 -0.04 0.01 72 6 0.01 0.03 -0.02 0.00 0.00 0.00 0.01 0.03 -0.04 73 6 0.02 0.01 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 74 1 0.28 -0.06 0.00 0.03 -0.01 0.00 0.37 -0.12 0.01 75 1 0.12 -0.11 -0.09 0.01 -0.01 -0.01 0.14 -0.13 -0.06 76 1 -0.01 0.05 -0.01 0.00 0.01 0.00 -0.03 0.02 0.01 77 1 -0.09 0.09 0.01 -0.01 0.02 0.00 -0.10 0.18 0.00 78 1 -0.08 0.12 0.07 -0.01 0.01 0.00 -0.11 0.15 0.05 79 8 -0.06 0.04 -0.04 -0.01 0.00 0.00 -0.08 0.04 -0.04 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 81 1 0.04 0.03 -0.07 0.00 0.00 -0.01 0.03 0.04 -0.08 82 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.02 -0.05 -0.02 83 1 -0.08 -0.11 0.00 -0.01 -0.01 0.00 -0.10 -0.13 -0.01 84 8 -0.01 0.00 0.02 0.00 0.00 0.00 -0.03 0.00 0.03 85 1 -0.02 -0.01 0.03 0.00 0.01 -0.01 -0.02 0.06 0.01 86 6 -0.07 0.03 -0.07 -0.01 0.00 -0.01 -0.10 0.05 -0.10 87 8 0.02 0.00 -0.01 0.00 0.00 0.00 0.03 -0.01 -0.01 88 8 0.00 -0.02 0.02 0.00 0.00 0.00 0.01 -0.03 0.03 89 1 0.14 -0.09 0.15 0.01 -0.01 0.01 0.14 -0.10 0.16 115 116 117 A A A Frequencies -- 916.0088 932.5669 935.7720 Red. masses -- 3.8251 3.3483 3.0996 Frc consts -- 1.8910 1.7157 1.5992 IR Inten -- 40.0048 25.5511 14.6391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 0.01 0.03 0.00 0.02 2 6 0.00 0.01 0.01 -0.03 0.02 0.07 -0.05 0.03 0.05 3 6 0.01 0.00 0.00 0.12 0.00 -0.03 0.16 -0.01 -0.04 4 6 -0.01 0.00 0.00 -0.04 0.07 -0.04 -0.04 0.10 -0.06 5 6 -0.01 0.00 0.01 -0.10 -0.06 0.09 -0.15 -0.08 0.12 6 1 0.02 -0.01 0.00 0.37 -0.13 0.00 0.47 -0.16 0.01 7 1 0.00 0.01 -0.01 0.01 0.10 -0.11 0.05 0.14 -0.16 8 1 -0.01 -0.02 0.02 -0.05 -0.17 0.25 -0.09 -0.20 0.32 9 1 0.00 0.02 0.00 -0.09 0.10 -0.03 -0.15 0.12 -0.04 10 8 0.01 0.00 -0.01 0.05 0.00 -0.06 0.09 0.00 -0.05 11 8 0.00 -0.01 0.01 -0.02 0.00 0.02 -0.03 0.02 -0.02 12 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 13 1 0.00 -0.02 -0.01 -0.06 -0.13 -0.05 -0.08 -0.16 -0.06 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 15 1 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.01 -0.04 -0.03 16 6 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.03 -0.03 0.00 17 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 18 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 0.02 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 23 6 0.00 0.01 0.00 0.06 0.02 0.05 -0.01 -0.07 0.00 24 6 0.00 0.01 -0.02 0.00 -0.01 -0.06 0.01 0.01 0.01 25 6 0.05 -0.03 -0.01 -0.03 0.03 -0.01 -0.01 0.01 -0.01 26 6 0.00 -0.01 0.00 -0.01 -0.03 0.04 0.04 0.02 0.02 27 6 0.01 0.01 -0.03 0.02 0.03 -0.05 -0.04 -0.01 0.03 28 1 -0.01 0.01 0.02 0.06 0.03 0.05 0.01 -0.10 -0.04 29 1 0.03 -0.03 0.00 -0.11 0.07 0.08 -0.01 -0.01 -0.02 30 1 -0.04 -0.02 0.03 -0.05 -0.09 0.05 0.07 0.08 0.01 31 1 0.04 -0.02 -0.03 0.04 -0.04 -0.08 -0.09 0.07 0.05 32 1 0.02 -0.04 -0.04 0.08 -0.10 -0.06 0.02 0.05 0.03 33 8 -0.01 0.00 0.02 -0.03 -0.01 0.00 0.01 0.01 -0.02 34 8 -0.05 0.04 0.04 0.05 0.00 0.05 0.01 -0.02 -0.02 35 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.02 0.06 0.01 -0.04 -0.06 0.00 -0.02 -0.04 0.00 37 8 -0.01 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 38 1 -0.02 0.00 0.02 0.02 0.00 -0.03 0.02 -0.02 -0.03 39 6 0.00 0.00 0.00 -0.05 0.04 -0.02 0.02 -0.01 -0.01 40 8 0.00 0.00 0.00 0.05 0.01 -0.01 -0.04 -0.02 0.01 41 8 0.00 0.00 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.01 42 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.01 0.04 0.02 43 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 44 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.02 0.00 -0.01 45 1 -0.01 -0.01 0.00 -0.05 -0.08 -0.04 0.05 0.08 0.04 46 6 0.08 -0.03 -0.10 -0.03 0.07 -0.04 -0.02 -0.04 0.04 47 6 -0.01 -0.12 -0.03 0.05 -0.10 -0.03 -0.03 0.07 0.04 48 6 0.00 -0.06 0.00 -0.05 -0.03 -0.04 0.03 0.02 0.03 49 6 0.09 0.08 0.05 0.05 0.06 0.04 -0.03 -0.03 -0.04 50 6 -0.09 -0.06 -0.09 -0.05 -0.10 -0.03 0.04 0.07 0.00 51 1 0.21 0.01 0.02 0.04 0.17 -0.02 -0.09 -0.13 0.02 52 1 -0.14 -0.10 -0.05 -0.23 -0.07 -0.08 0.15 0.04 0.05 53 1 0.19 0.00 0.08 0.10 0.01 0.05 -0.08 0.01 -0.04 54 1 -0.32 -0.20 -0.02 -0.21 -0.29 0.03 0.16 0.23 -0.05 55 1 -0.02 -0.21 -0.04 -0.02 -0.16 -0.05 0.03 0.13 0.05 56 8 0.01 0.14 0.08 -0.01 0.09 0.02 0.01 -0.07 -0.02 57 8 -0.05 -0.02 -0.09 0.02 0.03 0.05 -0.01 -0.02 -0.04 58 8 0.00 0.01 0.02 -0.01 0.01 0.03 0.01 -0.01 -0.03 59 1 0.00 0.00 0.01 -0.02 0.03 0.10 0.02 -0.02 -0.08 60 8 0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 0.03 61 1 -0.06 -0.04 0.01 -0.04 -0.02 -0.03 0.02 0.02 0.02 62 6 -0.06 -0.04 0.01 0.07 0.02 0.02 -0.02 -0.01 -0.02 63 8 0.02 -0.01 0.02 -0.03 0.03 -0.05 0.01 -0.02 0.03 64 8 0.02 0.00 0.00 0.00 -0.01 0.05 -0.01 0.01 -0.03 65 6 -0.01 0.04 -0.01 0.01 -0.07 0.01 -0.01 0.04 0.00 66 1 -0.01 0.03 -0.01 0.01 0.00 0.03 0.00 0.00 -0.02 67 1 -0.01 0.02 -0.01 0.01 0.01 0.03 -0.01 -0.01 -0.02 68 1 -0.01 0.04 -0.01 0.03 -0.13 0.04 -0.02 0.08 -0.02 69 6 -0.06 0.00 -0.06 0.02 -0.01 -0.01 -0.02 0.01 0.01 70 6 0.05 -0.02 0.09 -0.02 0.01 -0.05 0.02 -0.01 0.04 71 6 -0.05 0.04 -0.12 0.03 -0.02 0.06 -0.02 0.02 -0.05 72 6 0.09 0.11 0.10 -0.06 -0.05 -0.05 0.04 0.04 0.04 73 6 -0.04 -0.10 0.14 0.03 0.05 -0.05 -0.02 -0.04 0.04 74 1 0.02 0.05 -0.10 -0.03 -0.04 0.01 0.02 0.04 0.00 75 1 0.02 0.04 -0.22 0.00 -0.02 0.10 0.00 0.02 -0.08 76 1 0.20 0.37 -0.07 -0.10 -0.19 0.02 0.08 0.14 -0.02 77 1 -0.11 -0.31 0.01 0.08 0.14 0.01 -0.06 -0.11 -0.01 78 1 0.05 -0.04 0.10 -0.02 0.02 -0.05 0.01 -0.01 0.04 79 8 0.03 0.03 -0.05 -0.01 -0.02 0.03 0.01 0.01 -0.03 80 8 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 81 1 0.04 0.00 -0.03 -0.02 0.00 0.02 0.01 0.00 -0.01 82 8 0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 83 1 -0.01 -0.04 0.03 0.01 0.02 -0.02 -0.01 -0.02 0.01 84 8 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.14 -0.08 -0.18 -0.04 0.11 0.05 0.03 -0.08 -0.04 86 6 0.04 -0.02 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 87 8 -0.02 0.01 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 88 8 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 89 1 0.03 -0.03 0.01 -0.02 0.01 -0.02 0.02 -0.01 0.01 118 119 120 A A A Frequencies -- 940.5942 953.4590 958.6626 Red. masses -- 4.0511 3.8851 5.0997 Frc consts -- 2.1117 2.0810 2.7614 IR Inten -- 47.3525 24.8695 57.5231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.01 -0.02 -0.03 0.05 -0.14 2 6 0.00 -0.02 0.03 0.01 0.01 -0.01 0.01 0.07 -0.18 3 6 -0.02 0.00 0.00 -0.01 0.01 0.00 0.00 0.06 -0.03 4 6 -0.01 0.00 0.00 0.01 -0.02 0.01 0.14 -0.13 0.06 5 6 0.06 0.00 -0.01 -0.01 0.01 -0.01 -0.24 0.07 0.00 6 1 -0.01 0.00 0.01 -0.06 0.03 -0.01 -0.36 0.20 -0.10 7 1 -0.07 -0.02 0.04 0.02 -0.01 0.01 0.36 -0.01 -0.06 8 1 0.05 0.01 -0.03 -0.02 0.02 -0.03 -0.30 0.10 -0.15 9 1 0.05 -0.03 0.02 0.00 0.00 0.00 -0.28 0.12 -0.12 10 8 -0.04 0.02 -0.03 0.01 -0.01 0.01 0.23 -0.08 0.16 11 8 0.02 -0.01 0.02 -0.01 -0.01 0.01 -0.16 0.00 0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 13 1 0.01 0.03 0.01 0.00 0.00 0.00 -0.07 -0.04 -0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 15 1 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.07 0.12 16 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.09 -0.04 17 8 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.01 0.09 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 19 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.04 -0.06 -0.05 20 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.02 -0.02 -0.09 21 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.06 -0.10 -0.13 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 23 6 0.09 0.15 0.07 -0.02 -0.05 -0.01 0.08 0.02 0.03 24 6 0.00 -0.06 -0.05 0.00 0.02 -0.01 -0.01 -0.02 -0.01 25 6 -0.09 0.08 -0.03 0.00 0.00 0.03 -0.01 0.02 0.00 26 6 -0.06 -0.07 0.05 0.01 0.01 -0.02 0.04 0.03 0.04 27 6 0.07 0.01 -0.07 -0.01 0.02 0.00 0.02 -0.02 0.00 28 1 0.11 0.24 0.10 -0.02 -0.07 -0.01 0.09 0.03 0.02 29 1 -0.15 0.15 0.07 -0.02 -0.01 0.04 -0.05 0.01 0.03 30 1 -0.07 -0.13 0.03 -0.02 -0.02 -0.01 0.05 0.04 0.04 31 1 0.13 -0.28 -0.21 -0.01 0.12 0.06 0.09 -0.10 -0.02 32 1 0.10 -0.22 -0.06 -0.01 0.05 -0.01 0.01 -0.06 -0.02 33 8 -0.05 -0.03 0.02 0.01 0.01 -0.01 -0.01 0.00 0.01 34 8 0.11 -0.04 0.04 0.02 0.00 -0.01 0.02 0.00 0.02 35 8 0.02 0.03 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 36 1 -0.06 -0.12 0.00 0.01 0.00 -0.02 -0.02 -0.03 0.01 37 8 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 38 1 0.05 0.00 -0.05 -0.02 0.00 0.02 0.06 -0.01 -0.06 39 6 -0.10 0.08 0.01 0.02 -0.02 -0.01 -0.04 0.03 -0.01 40 8 0.14 0.06 -0.03 -0.03 -0.02 0.01 0.04 0.02 0.00 41 8 -0.08 -0.04 0.05 0.02 0.01 -0.01 -0.02 -0.02 0.02 42 6 -0.04 -0.12 -0.08 0.01 0.03 0.02 -0.01 -0.03 -0.02 43 1 -0.06 -0.02 0.02 0.02 0.01 0.00 -0.02 0.00 0.01 44 1 -0.05 0.00 0.03 0.01 0.01 0.00 -0.01 0.00 0.01 45 1 -0.15 -0.26 -0.12 0.04 0.06 0.03 -0.04 -0.06 -0.03 46 6 -0.11 -0.01 0.05 -0.02 0.12 -0.04 -0.02 -0.01 0.01 47 6 -0.02 0.06 0.07 0.01 0.05 0.18 0.00 -0.01 -0.01 48 6 0.01 0.02 0.03 -0.07 0.06 0.00 0.00 0.00 0.00 49 6 -0.01 0.00 -0.04 -0.03 -0.01 0.02 0.01 0.00 -0.01 50 6 0.03 0.05 -0.05 -0.02 -0.10 0.10 0.01 0.01 -0.02 51 1 -0.19 -0.09 0.01 0.00 0.30 -0.14 -0.02 -0.03 0.01 52 1 0.05 0.02 0.02 -0.20 -0.01 -0.10 0.00 0.00 0.00 53 1 -0.05 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 0.00 54 1 0.13 0.20 -0.10 -0.08 -0.34 0.16 0.01 0.04 -0.03 55 1 0.07 0.14 0.09 0.19 0.22 0.22 -0.01 -0.01 -0.01 56 8 0.02 -0.06 -0.02 0.00 -0.07 -0.02 0.00 0.01 0.00 57 8 -0.02 -0.02 -0.05 0.01 -0.02 -0.05 0.00 0.00 0.00 58 8 0.01 -0.02 -0.04 0.03 -0.04 -0.08 0.00 0.00 0.00 59 1 0.02 -0.02 -0.06 0.01 0.01 0.07 0.00 0.00 -0.01 60 8 -0.02 0.00 0.05 0.03 0.00 -0.05 -0.01 0.00 0.01 61 1 -0.02 0.00 0.01 0.04 0.01 -0.03 -0.02 -0.01 0.00 62 6 0.04 0.01 -0.02 0.08 0.11 0.04 0.00 -0.01 0.00 63 8 -0.01 0.00 0.01 -0.06 0.10 -0.11 0.00 -0.01 0.01 64 8 -0.01 0.00 -0.01 0.00 -0.02 0.05 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.03 -0.19 0.03 0.00 0.01 0.00 66 1 0.00 -0.01 0.00 0.02 -0.08 0.05 0.00 0.01 0.00 67 1 0.00 -0.01 0.00 0.03 -0.06 0.05 0.00 0.00 0.00 68 1 0.00 0.01 -0.01 0.05 -0.24 0.06 0.00 0.02 0.00 69 6 -0.02 0.02 0.03 -0.04 0.08 0.06 0.00 -0.01 0.00 70 6 0.02 -0.01 0.04 0.04 -0.03 0.05 0.00 0.00 0.00 71 6 -0.02 0.02 -0.06 -0.06 0.03 -0.06 0.00 0.00 0.00 72 6 0.05 0.04 0.05 0.03 0.03 0.06 0.00 0.00 0.00 73 6 -0.03 -0.05 0.04 -0.01 -0.05 0.02 0.00 0.00 0.00 74 1 0.02 0.06 0.01 -0.03 0.19 0.09 0.00 -0.01 -0.01 75 1 0.00 0.02 -0.10 -0.02 0.04 -0.11 0.00 0.00 0.00 76 1 0.09 0.16 -0.02 0.09 0.14 -0.03 0.00 0.00 0.00 77 1 -0.07 -0.15 -0.02 -0.01 -0.24 -0.07 0.00 0.01 0.00 78 1 0.02 -0.01 0.04 0.06 -0.05 0.03 0.00 0.00 0.00 79 8 0.01 0.01 -0.03 0.00 -0.01 -0.03 0.00 0.00 0.00 80 8 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 81 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 82 8 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 83 1 -0.01 -0.02 0.01 0.04 0.03 0.01 0.00 0.00 0.00 84 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 85 1 0.05 -0.09 -0.05 0.08 -0.05 -0.09 0.00 0.00 0.00 86 6 -0.01 0.00 -0.01 -0.03 0.00 -0.02 0.00 0.00 0.00 87 8 0.01 0.00 -0.01 0.04 -0.01 -0.04 0.00 0.00 0.00 88 8 -0.01 -0.01 0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 89 1 0.02 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 978.0127 980.8014 998.4390 Red. masses -- 3.6981 3.7246 3.3890 Frc consts -- 2.0841 2.1110 1.9905 IR Inten -- 48.1144 2.1583 105.4715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.06 0.00 -0.06 0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.01 -0.02 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.02 0.08 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.03 -0.04 0.03 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.11 -0.06 0.06 -0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.09 0.10 -0.10 -0.01 -0.01 0.01 0.00 0.00 0.00 8 1 -0.01 0.02 0.09 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 -0.14 0.03 -0.07 0.02 0.00 0.01 0.00 0.00 0.00 10 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.06 -0.07 0.00 -0.01 0.01 0.00 0.00 0.00 12 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.04 0.10 0.00 -0.01 -0.01 0.00 0.00 0.00 16 6 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.00 0.01 -0.02 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 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.04 0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 22 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.04 0.13 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.00 24 6 -0.04 -0.07 0.17 0.00 0.01 -0.03 0.00 0.00 0.00 25 6 0.02 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.03 0.04 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 27 6 0.02 -0.11 0.13 0.00 0.01 -0.02 0.00 0.00 0.00 28 1 0.09 0.15 -0.09 -0.01 -0.02 0.01 0.00 0.00 0.00 29 1 0.27 -0.13 -0.30 -0.03 0.02 0.04 0.00 0.00 0.00 30 1 0.19 0.30 -0.08 -0.02 -0.04 0.01 0.00 0.00 0.00 31 1 0.00 -0.37 -0.04 0.00 0.04 0.00 0.00 0.00 0.00 32 1 -0.21 0.06 0.15 0.03 -0.01 -0.02 0.00 0.00 0.00 33 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.10 0.05 -0.09 0.01 -0.01 0.02 -0.01 0.00 0.00 35 8 0.03 0.04 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 36 1 0.06 0.07 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 37 8 0.03 -0.04 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 38 1 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.02 0.04 0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 40 8 0.08 0.07 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 41 8 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.04 -0.10 -0.06 0.01 0.01 0.01 0.00 0.00 0.00 43 1 -0.04 -0.05 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 44 1 -0.04 -0.04 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 45 1 -0.07 -0.14 -0.07 0.01 0.02 0.01 0.00 0.00 0.00 46 6 0.08 0.01 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.01 47 6 -0.01 0.00 0.00 -0.07 -0.04 -0.05 0.01 -0.03 -0.02 48 6 0.00 0.00 -0.01 0.02 0.00 -0.03 0.00 0.01 -0.02 49 6 -0.02 -0.01 0.04 0.04 -0.01 0.00 0.00 -0.01 0.00 50 6 -0.01 -0.02 0.07 0.01 0.03 -0.04 0.01 0.00 0.00 51 1 0.09 0.04 -0.02 -0.02 -0.05 0.04 0.00 0.00 0.01 52 1 0.01 0.00 0.00 0.05 0.02 0.00 0.00 0.01 -0.01 53 1 -0.01 0.00 0.01 0.08 -0.04 0.02 0.02 -0.03 0.01 54 1 -0.01 -0.15 0.09 0.02 0.11 -0.06 0.02 0.03 -0.01 55 1 -0.02 0.00 -0.01 -0.20 -0.17 -0.08 -0.05 -0.05 -0.03 56 8 -0.01 0.00 0.00 0.01 0.02 0.00 -0.01 0.01 -0.01 57 8 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.03 58 8 0.00 0.00 0.00 -0.02 0.01 0.04 -0.01 0.00 0.02 59 1 0.00 0.00 0.02 -0.03 -0.02 0.04 -0.01 0.01 0.02 60 8 0.02 0.00 -0.05 -0.02 0.00 0.03 0.00 0.00 0.01 61 1 0.01 -0.01 0.00 0.01 0.01 -0.04 0.00 0.01 -0.02 62 6 -0.02 0.01 0.01 -0.01 -0.03 -0.01 0.00 -0.01 0.00 63 8 0.00 0.01 -0.01 0.01 -0.04 0.02 0.00 -0.01 0.01 64 8 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 65 6 0.00 -0.02 0.00 -0.01 0.06 -0.01 0.00 0.01 0.00 66 1 0.00 -0.01 0.01 0.00 0.04 -0.01 0.00 0.01 0.00 67 1 0.00 -0.01 0.01 -0.01 0.03 -0.01 0.00 0.01 0.00 68 1 0.01 -0.03 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 69 6 0.00 0.04 0.01 0.05 0.20 0.08 -0.02 0.15 0.04 70 6 0.02 -0.02 0.01 0.10 -0.12 0.06 -0.11 0.22 -0.10 71 6 -0.03 0.00 0.00 -0.15 0.01 0.03 0.15 0.02 -0.14 72 6 -0.01 -0.01 0.01 -0.07 -0.03 0.03 0.04 -0.02 0.06 73 6 0.02 0.00 -0.01 0.14 -0.01 -0.07 0.05 -0.05 -0.03 74 1 -0.01 0.07 0.03 -0.02 0.40 0.18 -0.36 0.19 0.25 75 1 -0.02 0.01 0.00 -0.10 0.05 -0.01 0.16 0.02 -0.17 76 1 0.00 0.00 -0.01 -0.01 0.03 -0.04 0.03 0.08 0.06 77 1 0.06 -0.06 -0.03 0.37 -0.34 -0.15 0.19 -0.39 -0.15 78 1 0.04 -0.03 -0.01 0.22 -0.15 -0.03 -0.20 0.19 0.02 79 8 -0.02 -0.02 0.01 -0.13 -0.09 0.03 0.05 -0.12 0.09 80 8 0.00 0.01 -0.01 0.02 0.04 -0.05 -0.05 -0.04 0.06 81 1 0.00 0.00 0.00 0.02 -0.01 0.02 0.04 0.04 -0.11 82 8 0.00 0.01 0.00 0.03 0.05 0.02 -0.02 -0.05 -0.02 83 1 0.03 0.04 0.00 0.18 0.21 0.01 -0.29 -0.32 -0.01 84 8 0.01 0.00 -0.01 0.05 -0.01 -0.04 -0.04 0.01 0.03 85 1 0.01 0.01 0.00 0.04 0.03 -0.01 0.03 0.03 -0.06 86 6 -0.01 0.00 -0.01 -0.08 0.01 -0.04 -0.03 0.01 -0.02 87 8 0.01 0.00 -0.01 0.08 -0.01 -0.06 0.04 -0.02 -0.05 88 8 -0.01 -0.01 0.00 -0.04 -0.05 0.02 -0.02 -0.02 0.01 89 1 0.00 0.01 -0.02 -0.02 0.06 -0.07 -0.03 0.04 0.05 124 125 126 A A A Frequencies -- 1010.3337 1029.2852 1036.1622 Red. masses -- 3.9814 4.9994 5.9933 Frc consts -- 2.3945 3.1206 3.7912 IR Inten -- 52.2681 529.5885 32.8305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.13 0.00 -0.01 0.02 0.00 0.00 0.00 2 6 0.02 0.03 -0.16 0.05 0.01 -0.03 0.02 0.00 0.00 3 6 -0.07 0.02 0.14 -0.02 0.03 0.04 0.00 0.02 0.02 4 6 0.09 0.18 -0.02 0.03 0.07 0.02 0.00 0.02 0.01 5 6 -0.04 -0.07 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 6 1 -0.25 0.13 0.12 -0.15 0.10 0.03 -0.03 0.04 0.01 7 1 0.25 0.25 -0.22 0.08 0.09 -0.05 0.00 0.02 0.00 8 1 -0.03 0.17 0.03 0.00 0.03 0.03 0.01 -0.01 0.02 9 1 -0.03 0.10 -0.23 0.07 0.03 -0.06 0.03 0.01 -0.01 10 8 0.04 0.01 0.06 0.00 0.00 0.01 -0.01 0.00 0.00 11 8 0.02 -0.02 0.04 0.00 -0.05 0.06 0.00 -0.01 0.03 12 8 -0.03 -0.07 -0.06 -0.01 -0.04 -0.02 -0.01 -0.02 -0.01 13 1 0.08 0.22 0.03 0.01 0.08 0.00 0.00 0.03 0.00 14 8 -0.01 -0.07 -0.09 0.00 -0.03 -0.04 0.00 -0.01 -0.01 15 1 -0.06 0.16 0.32 -0.03 0.06 0.12 -0.01 0.01 0.02 16 6 0.04 -0.10 0.09 0.01 -0.02 0.02 0.00 0.00 0.00 17 8 0.04 -0.03 -0.12 0.01 -0.01 -0.03 0.00 0.00 0.00 18 8 0.00 0.03 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 19 6 -0.06 0.09 0.07 -0.01 0.02 0.02 0.00 0.00 0.00 20 1 -0.04 0.04 0.11 -0.01 0.01 0.02 0.00 -0.01 -0.01 21 1 -0.06 0.12 0.16 -0.02 0.03 0.04 -0.01 0.00 0.00 22 1 0.01 -0.03 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 23 6 -0.02 0.00 -0.01 0.02 -0.04 0.06 -0.17 -0.18 0.12 24 6 -0.06 0.00 -0.11 0.29 0.07 0.17 0.00 0.14 -0.03 25 6 0.02 0.00 0.04 -0.10 0.07 -0.03 0.07 0.00 0.04 26 6 -0.01 -0.01 -0.05 0.02 -0.05 0.07 0.14 0.05 -0.05 27 6 0.03 0.02 -0.01 -0.01 0.08 -0.10 -0.02 -0.15 -0.15 28 1 -0.02 0.01 -0.01 -0.12 -0.06 0.19 -0.30 -0.22 0.21 29 1 -0.06 0.08 0.17 -0.14 -0.10 -0.09 0.05 -0.02 0.05 30 1 -0.11 -0.13 -0.02 -0.08 -0.23 0.08 0.17 0.20 -0.02 31 1 0.12 0.08 0.07 -0.01 0.16 -0.06 -0.06 -0.02 -0.09 32 1 0.00 -0.05 -0.10 0.23 0.01 0.11 0.02 0.36 0.07 33 8 0.01 0.02 0.03 -0.10 -0.10 -0.06 0.01 0.00 -0.10 34 8 0.06 -0.04 0.05 -0.17 0.10 -0.05 0.04 -0.03 0.02 35 8 -0.02 -0.02 -0.01 0.02 0.00 0.00 -0.05 -0.06 -0.02 36 1 0.02 0.09 0.01 -0.11 -0.31 -0.06 0.03 0.09 0.00 37 8 -0.01 0.01 0.01 -0.01 0.02 0.00 -0.06 0.06 0.05 38 1 -0.03 0.03 0.03 0.08 -0.09 -0.12 -0.03 0.00 0.00 39 6 0.01 -0.03 -0.01 -0.02 0.04 -0.02 0.03 0.11 0.06 40 8 -0.02 -0.02 -0.01 0.00 -0.01 -0.01 0.09 0.23 0.13 41 8 0.01 0.01 0.00 0.01 0.00 0.00 0.06 0.01 -0.03 42 6 0.01 0.03 0.02 0.00 0.00 0.00 -0.15 -0.25 -0.11 43 1 0.01 0.02 0.01 0.00 -0.01 -0.01 -0.05 -0.25 -0.11 44 1 0.01 0.02 0.01 0.00 -0.01 0.00 -0.09 -0.20 -0.17 45 1 0.02 0.03 0.02 0.00 0.00 0.00 0.06 0.02 -0.03 46 6 -0.03 0.00 -0.01 0.03 0.00 0.10 -0.02 0.00 -0.01 47 6 0.00 -0.01 0.01 0.05 -0.01 -0.03 -0.03 0.03 0.00 48 6 -0.01 0.00 -0.01 0.05 0.00 0.03 0.00 -0.01 0.00 49 6 0.02 -0.01 -0.02 -0.07 0.05 0.01 0.01 0.01 0.00 50 6 0.00 0.02 -0.02 0.07 -0.13 -0.04 -0.01 0.01 0.00 51 1 -0.04 -0.01 -0.01 0.09 0.10 0.09 -0.01 0.00 0.00 52 1 -0.04 0.00 -0.02 0.07 0.02 0.06 0.03 0.00 0.01 53 1 0.04 -0.02 -0.01 -0.12 0.06 0.04 -0.02 0.04 -0.02 54 1 -0.02 0.08 -0.03 0.10 -0.17 -0.02 -0.03 -0.02 0.01 55 1 0.01 -0.02 0.01 0.00 0.10 -0.03 -0.02 0.00 0.00 56 8 0.00 0.01 0.01 -0.01 -0.01 -0.06 0.01 -0.01 0.02 57 8 0.01 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 0.00 58 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 59 1 -0.01 0.00 0.02 0.03 0.00 -0.14 -0.01 -0.01 0.01 60 8 -0.01 0.00 0.03 0.02 0.00 -0.05 0.00 0.00 0.00 61 1 0.02 0.02 -0.05 -0.07 -0.07 0.22 0.02 0.01 -0.02 62 6 0.01 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.02 0.00 0.02 -0.01 0.00 0.00 70 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.01 0.00 73 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 74 1 0.00 -0.01 0.00 0.03 0.02 0.02 -0.01 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 77 1 0.00 0.01 0.00 -0.01 -0.04 -0.03 0.01 0.01 0.01 78 1 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 79 8 0.00 0.00 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 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 -0.03 0.01 0.00 0.00 0.00 86 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 -0.01 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 1042.7285 1048.9585 1053.8042 Red. masses -- 3.2649 5.9829 5.8442 Frc consts -- 2.0915 3.8786 3.8238 IR Inten -- 312.9955 321.3317 77.5032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.08 0.01 -0.04 2 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 3 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.04 0.02 0.02 4 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.08 0.24 0.21 5 6 -0.01 0.00 0.00 0.01 -0.01 0.01 0.05 -0.08 0.05 6 1 -0.03 0.02 0.00 0.03 -0.02 0.00 -0.15 0.01 -0.03 7 1 0.01 -0.01 -0.01 0.00 0.01 0.01 0.14 0.24 0.10 8 1 -0.02 0.04 -0.04 0.03 -0.04 0.05 0.19 -0.28 0.39 9 1 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.04 -0.04 0.07 10 8 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.15 0.00 0.05 11 8 0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 0.02 -0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.03 13 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.07 -0.03 14 8 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.14 -0.18 15 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 0.06 0.19 16 6 0.00 -0.01 0.02 0.00 0.02 -0.02 -0.02 0.13 -0.15 17 8 0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.10 0.11 0.18 18 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.04 -0.06 0.02 19 6 -0.01 0.01 0.01 0.01 -0.02 -0.02 0.10 -0.14 -0.14 20 1 -0.01 0.01 0.02 0.01 -0.01 -0.02 0.08 -0.07 -0.15 21 1 -0.01 0.01 0.02 0.01 -0.02 -0.02 0.05 -0.13 -0.16 22 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.08 23 6 0.01 -0.01 0.02 -0.02 0.00 -0.02 -0.01 0.01 -0.05 24 6 0.03 -0.03 0.01 -0.03 0.01 -0.04 0.01 -0.01 -0.02 25 6 -0.05 0.04 0.00 0.03 0.01 0.03 -0.01 0.01 0.02 26 6 -0.01 0.00 0.03 0.00 0.00 -0.03 -0.04 -0.03 -0.02 27 6 -0.01 0.02 -0.02 0.01 -0.02 0.02 0.05 0.02 0.06 28 1 0.01 0.01 0.02 0.00 -0.02 -0.04 0.01 -0.07 -0.11 29 1 -0.06 0.02 0.00 0.01 0.07 0.07 -0.04 0.06 0.08 30 1 0.00 -0.03 0.01 0.00 0.02 -0.02 -0.08 -0.07 0.00 31 1 -0.01 0.02 -0.02 0.01 -0.01 0.03 0.02 0.07 0.07 32 1 0.06 -0.05 0.02 -0.03 0.00 -0.04 0.02 -0.08 -0.05 33 8 -0.01 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.03 34 8 0.08 -0.06 -0.04 0.01 -0.02 0.02 0.02 -0.01 0.01 35 8 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.00 0.00 -0.01 36 1 -0.03 -0.09 -0.03 0.03 0.08 0.01 0.01 0.02 0.00 37 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 38 1 0.03 -0.02 -0.03 -0.03 0.02 0.03 -0.04 0.02 0.05 39 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.02 -0.02 0.02 40 8 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 0.02 0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 42 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 43 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 44 1 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 46 6 0.04 -0.05 -0.10 0.07 -0.21 0.13 -0.01 0.02 -0.02 47 6 -0.11 0.08 -0.08 0.20 -0.14 -0.05 -0.03 0.03 -0.01 48 6 0.12 -0.08 0.02 0.07 0.03 0.01 0.02 -0.02 0.00 49 6 -0.10 0.08 0.02 -0.03 0.02 -0.09 -0.02 0.02 0.01 50 6 -0.14 0.06 0.04 0.02 -0.01 0.01 -0.02 0.00 -0.01 51 1 0.03 -0.20 -0.01 -0.03 -0.46 0.15 0.01 0.04 -0.01 52 1 0.49 0.03 0.16 -0.05 0.03 0.03 0.09 0.00 0.03 53 1 -0.33 0.27 -0.07 0.04 -0.06 -0.03 -0.07 0.06 -0.01 54 1 -0.24 -0.14 0.09 0.18 0.30 -0.08 -0.05 -0.06 0.01 55 1 -0.17 -0.18 -0.11 0.03 -0.02 -0.06 -0.03 -0.02 -0.01 56 8 0.05 -0.03 0.12 -0.08 0.11 -0.13 0.02 -0.02 0.03 57 8 0.05 0.00 0.02 -0.15 0.00 0.01 0.02 0.00 0.01 58 8 -0.01 0.01 0.06 -0.01 0.01 0.04 0.00 0.00 0.01 59 1 0.02 -0.05 -0.22 0.04 0.03 -0.19 0.00 -0.01 -0.03 60 8 0.03 0.00 -0.07 -0.02 0.01 0.05 0.01 0.00 -0.01 61 1 -0.10 -0.08 0.20 -0.04 0.00 0.05 -0.02 -0.02 0.04 62 6 -0.05 0.03 0.02 -0.06 0.03 -0.02 0.01 0.00 0.00 63 8 -0.01 0.10 -0.01 -0.02 0.29 0.01 0.00 -0.02 0.00 64 8 0.01 -0.01 -0.01 -0.01 0.01 -0.06 0.00 0.00 0.00 65 6 0.02 -0.09 0.03 0.05 -0.25 0.10 0.00 0.02 -0.01 66 1 0.00 -0.09 0.02 -0.01 -0.27 0.04 0.00 0.02 0.00 67 1 0.02 -0.05 0.00 0.08 -0.15 -0.03 -0.01 0.01 0.00 68 1 0.00 -0.01 -0.02 -0.04 0.12 -0.10 0.00 -0.01 0.01 69 6 0.00 0.00 0.00 0.06 0.00 0.01 -0.01 0.00 0.01 70 6 0.00 0.00 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 71 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 72 6 0.02 -0.01 0.00 -0.01 0.04 0.02 0.01 -0.01 0.00 73 6 -0.01 -0.01 -0.04 0.01 0.00 0.01 0.00 -0.01 -0.01 74 1 -0.03 0.03 0.03 0.08 0.01 0.00 -0.01 0.01 0.01 75 1 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 76 1 0.01 -0.01 0.00 0.00 0.02 0.02 0.01 -0.01 0.00 77 1 0.05 -0.01 -0.02 -0.04 -0.07 -0.05 0.01 0.00 0.00 78 1 -0.01 0.00 0.01 0.04 -0.02 -0.01 0.00 0.00 0.00 79 8 0.00 -0.01 0.00 -0.03 -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 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 83 1 -0.02 -0.02 -0.01 0.03 0.01 0.01 -0.01 0.00 0.00 84 8 -0.02 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 85 1 0.02 0.01 -0.03 0.00 -0.03 0.01 0.01 0.00 -0.01 86 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 87 8 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 88 8 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 -0.01 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 1057.6055 1058.6372 1064.4884 Red. masses -- 5.9189 3.5410 3.3362 Frc consts -- 3.9007 2.3381 2.2273 IR Inten -- 28.5076 10.6509 9.8913 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 2 6 -0.01 0.00 0.00 0.05 0.00 0.02 -0.05 -0.01 0.00 3 6 0.00 -0.01 0.00 -0.01 0.03 0.01 -0.01 0.00 -0.01 4 6 0.00 -0.01 -0.01 0.02 0.06 0.05 0.01 -0.03 -0.03 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 6 1 0.02 -0.01 0.00 -0.12 0.07 -0.02 0.03 -0.03 -0.01 7 1 0.00 -0.01 -0.01 0.03 0.06 0.03 0.01 -0.03 -0.02 8 1 -0.01 0.01 -0.02 0.02 -0.02 0.04 -0.04 0.03 -0.04 9 1 -0.03 0.01 0.00 0.13 -0.02 0.02 -0.09 0.01 0.00 10 8 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 -0.01 11 8 0.00 0.01 -0.01 0.01 -0.04 0.05 -0.01 0.02 -0.03 12 8 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.01 0.01 13 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 14 8 0.00 0.01 0.01 -0.01 -0.03 -0.04 0.00 0.02 0.02 15 1 0.00 0.00 -0.01 -0.02 0.02 0.05 0.01 0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 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 -0.01 -0.01 0.00 0.00 0.01 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 -0.01 0.00 0.01 22 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 23 6 -0.02 -0.02 -0.03 0.04 -0.01 0.10 -0.05 -0.04 -0.12 24 6 0.04 -0.02 -0.01 0.02 -0.03 0.09 0.14 -0.01 0.01 25 6 -0.05 0.03 0.03 -0.04 0.01 -0.04 -0.09 0.04 0.02 26 6 -0.02 -0.01 -0.01 0.05 0.05 0.07 -0.08 -0.09 -0.01 27 6 0.03 0.00 0.02 -0.11 0.00 -0.11 0.12 0.07 0.09 28 1 -0.02 -0.10 -0.06 0.00 0.17 0.22 -0.05 -0.35 -0.26 29 1 -0.09 0.04 0.07 0.06 -0.12 -0.21 -0.19 0.02 0.11 30 1 -0.02 -0.03 -0.02 0.15 0.10 0.01 -0.20 -0.28 0.02 31 1 0.04 0.06 0.06 -0.16 -0.09 -0.20 0.16 0.27 0.23 32 1 0.05 -0.04 -0.01 0.00 0.12 0.14 0.16 -0.19 -0.06 33 8 0.00 0.00 0.01 0.00 0.01 -0.06 -0.03 -0.02 0.04 34 8 0.07 -0.06 -0.06 0.03 -0.03 -0.10 -0.01 -0.01 -0.05 35 8 0.00 0.00 -0.01 0.02 0.02 0.02 0.02 0.02 0.00 36 1 -0.02 -0.05 -0.01 -0.05 -0.15 -0.03 -0.04 -0.14 -0.04 37 8 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 38 1 0.00 0.02 0.01 0.07 -0.11 -0.10 -0.01 0.06 0.02 39 6 0.02 0.00 0.02 -0.04 0.02 -0.06 0.06 -0.02 0.08 40 8 0.01 0.03 0.02 -0.01 -0.05 -0.02 0.02 0.09 0.04 41 8 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.02 -0.03 42 6 -0.02 -0.03 -0.01 0.03 0.04 0.02 -0.05 -0.08 -0.03 43 1 0.00 -0.04 -0.02 0.01 0.05 0.03 -0.01 -0.10 -0.05 44 1 -0.01 -0.03 -0.03 0.01 0.04 0.04 -0.03 -0.07 -0.07 45 1 0.02 0.01 0.00 -0.02 -0.02 -0.01 0.04 0.04 0.01 46 6 0.01 0.11 -0.11 0.02 -0.02 -0.12 0.01 -0.01 -0.08 47 6 0.26 -0.16 0.01 0.01 -0.07 0.07 -0.04 -0.04 0.05 48 6 0.08 0.08 -0.05 -0.05 0.06 -0.04 -0.02 0.04 -0.01 49 6 -0.14 -0.09 -0.02 0.06 -0.12 0.01 0.03 -0.07 0.01 50 6 -0.05 0.10 0.13 -0.03 0.15 0.10 -0.01 0.08 0.03 51 1 -0.09 0.19 -0.27 -0.16 -0.21 -0.19 -0.10 -0.13 -0.11 52 1 0.17 0.09 -0.02 -0.08 0.01 -0.11 0.00 0.01 -0.04 53 1 -0.18 -0.06 -0.04 0.19 -0.18 -0.01 0.10 -0.10 0.00 54 1 -0.07 0.07 0.14 -0.01 0.22 0.08 -0.02 0.13 0.03 55 1 0.14 -0.24 -0.01 0.04 -0.16 0.06 0.00 -0.10 0.05 56 8 -0.07 0.07 -0.01 -0.03 0.05 0.02 0.00 0.02 0.02 57 8 -0.10 0.02 0.12 0.00 0.00 -0.05 0.00 -0.01 -0.07 58 8 -0.03 0.00 0.08 -0.01 -0.01 0.00 0.00 -0.01 -0.01 59 1 0.02 0.05 -0.10 -0.03 0.02 0.18 -0.02 0.00 0.09 60 8 0.02 0.01 -0.02 -0.01 0.01 0.03 -0.01 0.01 0.01 61 1 0.01 0.01 -0.07 0.08 0.07 -0.23 0.05 0.04 -0.07 62 6 0.01 -0.03 0.02 -0.05 0.01 0.03 -0.03 0.01 0.02 63 8 0.01 -0.12 0.00 0.00 0.03 -0.01 0.00 0.02 -0.01 64 8 0.01 -0.01 0.04 0.01 -0.01 0.01 0.01 -0.01 0.01 65 6 -0.02 0.11 -0.05 0.00 -0.02 0.00 0.00 -0.02 0.00 66 1 0.00 0.14 -0.01 0.01 0.00 0.01 0.01 -0.01 0.01 67 1 -0.03 0.09 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 68 1 0.02 -0.06 0.05 0.00 -0.03 0.01 0.00 -0.02 0.01 69 6 0.01 -0.10 0.13 0.00 0.02 -0.04 0.01 0.04 -0.06 70 6 0.03 -0.06 0.06 -0.01 0.02 -0.02 -0.01 0.03 -0.03 71 6 -0.01 0.05 -0.05 0.01 -0.02 0.02 0.01 -0.03 0.02 72 6 0.09 0.04 0.05 -0.05 0.00 -0.01 -0.06 0.00 -0.01 73 6 -0.07 -0.07 -0.16 0.02 0.03 0.06 0.03 0.04 0.09 74 1 0.00 0.11 0.20 0.02 -0.06 -0.08 0.04 -0.08 -0.12 75 1 -0.02 0.03 -0.05 0.01 -0.02 0.01 0.02 -0.02 0.01 76 1 0.09 -0.10 0.06 -0.03 0.02 -0.02 -0.05 0.05 -0.03 77 1 -0.15 -0.08 -0.19 0.00 0.03 0.05 0.03 0.03 0.08 78 1 0.02 -0.03 0.02 0.00 0.01 -0.01 0.00 0.01 -0.02 79 8 0.00 0.08 -0.08 0.00 -0.02 0.02 -0.01 -0.04 0.04 80 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 81 1 -0.01 0.00 0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 82 8 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 83 1 -0.04 -0.05 0.00 0.01 0.01 0.00 0.01 0.02 0.00 84 8 -0.04 0.03 0.02 0.02 -0.01 -0.01 0.03 -0.02 -0.01 85 1 0.08 -0.08 -0.14 0.00 0.05 0.01 -0.01 0.06 0.04 86 6 -0.05 0.03 -0.07 0.02 -0.01 0.02 0.03 -0.02 0.03 87 8 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 88 8 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 89 1 0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 133 134 135 A A A Frequencies -- 1075.7593 1080.4415 1089.3267 Red. masses -- 3.5522 4.6035 3.5510 Frc consts -- 2.4220 3.1662 2.4826 IR Inten -- 164.8337 93.6021 106.0157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.02 0.00 -0.01 2 6 -0.04 -0.02 0.21 0.00 -0.01 -0.02 -0.02 0.05 -0.02 3 6 -0.13 -0.04 -0.16 0.02 0.03 0.03 -0.03 -0.12 -0.06 4 6 0.12 0.08 0.13 -0.01 -0.02 -0.02 -0.01 0.01 0.00 5 6 -0.07 0.00 -0.02 0.00 0.00 0.01 0.01 -0.01 -0.01 6 1 -0.52 -0.14 -0.29 0.08 0.06 0.05 -0.10 -0.23 -0.11 7 1 0.23 0.13 0.11 -0.05 -0.04 -0.01 0.18 0.11 -0.06 8 1 -0.12 0.14 -0.17 0.00 -0.01 0.01 0.03 -0.04 0.05 9 1 0.13 -0.14 0.30 -0.02 0.01 -0.04 -0.11 0.04 0.02 10 8 0.09 -0.01 -0.12 0.00 0.00 0.01 -0.02 -0.01 0.01 11 8 0.01 0.00 -0.02 0.00 0.00 0.01 -0.03 0.03 -0.04 12 8 0.03 0.08 0.08 -0.01 -0.02 -0.02 0.03 0.07 0.05 13 1 -0.12 -0.23 -0.03 0.02 0.05 0.01 -0.05 -0.14 -0.01 14 8 0.00 -0.07 -0.09 0.00 0.01 0.01 0.01 0.00 0.00 15 1 -0.03 0.06 0.17 0.00 0.00 0.00 0.01 -0.03 -0.05 16 6 -0.01 -0.05 0.05 0.00 0.01 -0.01 0.00 0.00 0.01 17 8 0.03 -0.03 -0.05 -0.01 0.01 0.01 0.01 -0.01 -0.01 18 8 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.03 0.04 0.04 0.00 -0.01 -0.01 -0.01 0.01 0.01 20 1 -0.02 0.02 0.05 0.00 0.00 -0.01 -0.01 0.01 0.01 21 1 -0.01 0.04 0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 23 6 0.00 -0.02 -0.02 0.00 -0.01 -0.03 -0.06 0.08 0.08 24 6 -0.03 -0.01 0.00 0.05 0.00 0.05 0.14 0.14 -0.02 25 6 0.00 -0.03 -0.03 -0.02 -0.01 -0.04 0.01 0.04 0.12 26 6 -0.01 -0.02 0.01 -0.01 -0.04 0.02 -0.05 0.07 -0.05 27 6 -0.01 0.01 0.02 0.02 0.04 0.00 0.12 -0.11 0.04 28 1 0.02 -0.08 -0.08 -0.01 -0.09 -0.05 -0.19 0.20 0.27 29 1 0.01 -0.06 -0.06 -0.01 -0.08 -0.08 0.01 0.13 0.18 30 1 0.01 0.01 0.01 -0.06 -0.13 0.02 0.01 0.31 0.00 31 1 0.00 0.01 0.02 0.01 0.09 0.03 0.22 -0.29 -0.01 32 1 -0.03 0.00 0.00 0.02 -0.03 0.02 0.10 0.16 -0.02 33 8 0.02 0.02 0.01 -0.01 -0.01 0.01 -0.08 -0.12 -0.03 34 8 -0.01 0.01 0.01 -0.08 0.04 -0.02 -0.01 0.00 0.02 35 8 0.02 0.02 0.01 0.02 0.02 0.01 -0.04 -0.07 -0.04 36 1 -0.01 -0.02 0.01 -0.02 -0.09 -0.03 0.08 0.17 -0.02 37 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.04 -0.02 38 1 -0.01 0.02 0.01 0.02 -0.03 -0.04 -0.09 0.18 0.17 39 6 0.01 0.00 0.02 0.01 0.00 0.02 -0.02 0.01 -0.02 40 8 0.01 0.02 0.01 0.00 0.01 0.01 -0.02 -0.07 -0.04 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 42 6 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.04 0.06 0.02 43 1 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.01 0.05 0.01 44 1 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 0.02 0.04 0.03 45 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.02 -0.02 0.00 46 6 0.01 -0.01 0.02 -0.03 -0.10 -0.05 -0.04 -0.02 -0.07 47 6 0.01 0.01 -0.01 -0.08 0.06 -0.01 -0.03 -0.01 0.03 48 6 -0.01 -0.01 0.00 -0.08 -0.05 -0.10 0.02 0.02 -0.03 49 6 0.02 0.01 0.00 0.16 -0.04 -0.01 0.01 -0.02 -0.02 50 6 0.01 -0.01 -0.01 0.08 0.02 -0.03 0.05 0.01 0.00 51 1 0.02 -0.01 0.04 -0.08 -0.31 0.03 -0.09 -0.06 -0.09 52 1 -0.06 -0.02 -0.01 -0.26 -0.09 -0.15 0.06 0.02 -0.03 53 1 0.03 -0.01 0.01 0.24 -0.08 -0.01 -0.03 0.02 -0.04 54 1 0.02 0.00 -0.02 0.12 0.13 -0.05 0.02 0.04 0.01 55 1 0.00 0.04 -0.01 -0.11 -0.09 -0.03 -0.04 -0.13 0.02 56 8 0.00 0.00 -0.01 0.01 0.02 0.03 0.01 0.01 0.03 57 8 0.01 0.00 0.02 0.17 0.02 0.09 0.03 0.00 -0.01 58 8 0.00 0.00 0.00 -0.03 0.01 0.03 -0.01 0.00 0.02 59 1 0.00 0.01 0.01 -0.06 0.03 0.24 -0.01 0.00 0.01 60 8 0.00 0.00 0.01 -0.04 0.00 0.07 -0.01 0.00 0.02 61 1 0.01 0.01 -0.01 0.07 0.07 -0.16 0.01 0.02 0.00 62 6 0.00 0.00 0.00 -0.03 0.03 0.01 0.00 0.01 0.01 63 8 0.00 0.01 0.00 -0.01 0.09 -0.01 0.00 0.01 0.00 64 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 65 6 0.00 -0.01 0.00 0.01 -0.07 0.03 0.00 -0.01 0.00 66 1 0.00 -0.01 0.00 0.01 -0.08 0.01 0.00 -0.01 0.00 67 1 0.00 -0.01 0.00 0.02 -0.05 0.00 0.00 0.01 0.00 68 1 0.00 0.01 -0.01 -0.01 0.02 -0.02 0.01 -0.02 0.00 69 6 -0.01 -0.01 0.02 -0.12 -0.08 0.12 -0.02 0.00 0.00 70 6 0.00 -0.01 0.01 0.01 -0.05 0.04 0.00 0.00 0.00 71 6 0.00 0.01 0.00 -0.01 0.05 -0.02 0.00 0.00 0.00 72 6 0.02 0.00 0.00 0.12 -0.05 -0.03 0.00 -0.01 -0.01 73 6 -0.01 -0.01 -0.02 -0.03 -0.08 -0.15 0.00 0.00 0.00 74 1 -0.02 0.02 0.03 -0.21 0.15 0.23 -0.02 -0.01 0.00 75 1 -0.01 0.01 0.00 -0.05 0.05 0.04 0.00 0.00 0.00 76 1 0.01 -0.02 0.01 0.08 -0.14 0.02 0.00 0.00 -0.01 77 1 -0.01 0.00 -0.02 -0.01 0.05 -0.08 0.00 0.02 0.01 78 1 0.00 0.00 0.01 -0.02 -0.02 0.04 -0.01 0.00 0.00 79 8 0.00 0.01 -0.01 0.05 0.09 -0.08 0.01 0.00 0.00 80 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.01 -0.03 -0.01 0.04 0.00 0.00 0.00 82 8 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 84 8 -0.01 0.01 0.00 -0.08 0.06 0.03 0.00 0.00 0.00 85 1 0.00 -0.02 0.00 -0.01 -0.10 -0.04 0.00 0.01 -0.01 86 6 -0.01 0.00 -0.01 -0.02 0.02 -0.04 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 89 1 0.00 0.00 0.00 0.01 -0.01 0.03 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 1100.8268 1103.9328 1105.7873 Red. masses -- 3.8226 2.6651 3.6427 Frc consts -- 2.7293 1.9136 2.6243 IR Inten -- 64.8975 19.6031 108.5002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.05 -0.03 0.03 -0.05 0.02 -0.01 0.00 2 6 -0.12 -0.14 0.11 0.00 -0.03 -0.01 0.03 0.02 0.00 3 6 -0.04 0.20 0.05 0.15 0.05 0.04 -0.04 -0.03 -0.02 4 6 0.09 -0.04 -0.04 -0.06 0.04 0.22 0.01 -0.01 -0.06 5 6 -0.06 0.01 0.05 0.02 0.05 -0.09 0.00 -0.01 0.02 6 1 0.15 0.28 0.12 0.26 -0.08 0.04 -0.09 0.02 -0.02 7 1 -0.30 -0.24 0.10 -0.37 -0.12 0.44 0.13 0.06 -0.14 8 1 -0.17 0.17 -0.23 -0.05 0.24 -0.29 0.04 -0.10 0.12 9 1 -0.05 -0.13 0.06 -0.16 0.09 -0.10 0.09 -0.03 0.04 10 8 0.10 0.01 -0.07 0.03 0.00 0.01 -0.02 0.00 0.00 11 8 0.09 0.05 -0.02 -0.02 0.02 -0.01 -0.01 -0.02 0.01 12 8 -0.02 -0.09 -0.07 -0.03 -0.04 -0.04 0.01 0.02 0.02 13 1 0.08 0.16 0.01 -0.08 -0.13 -0.08 0.02 0.03 0.02 14 8 0.00 0.01 -0.01 -0.03 -0.06 -0.06 0.01 0.02 0.02 15 1 -0.02 0.14 0.27 -0.02 -0.19 -0.36 0.01 0.04 0.08 16 6 0.00 0.00 -0.03 0.01 0.00 0.03 0.00 0.00 0.00 17 8 -0.05 0.07 0.05 0.05 -0.07 -0.05 0.00 0.01 0.00 18 8 0.02 -0.02 -0.01 -0.02 0.02 0.01 0.00 0.00 0.00 19 6 0.03 -0.04 -0.06 -0.03 0.04 0.06 0.00 0.00 -0.01 20 1 0.03 -0.02 -0.02 -0.03 0.04 0.02 0.00 -0.01 0.00 21 1 -0.01 0.01 0.03 0.02 -0.01 -0.04 0.00 0.00 0.00 22 1 0.03 -0.05 -0.06 -0.03 0.06 0.06 0.00 -0.01 0.00 23 6 -0.09 0.05 0.07 0.00 0.01 -0.01 0.03 -0.02 -0.03 24 6 0.01 0.08 -0.01 0.00 0.01 0.00 -0.07 -0.01 0.00 25 6 -0.02 -0.07 0.00 0.00 0.00 0.01 0.02 -0.06 -0.05 26 6 -0.02 -0.05 -0.06 0.00 0.00 0.00 0.04 -0.01 0.00 27 6 0.09 -0.05 0.01 0.01 0.00 0.02 -0.05 0.02 -0.01 28 1 -0.14 0.13 0.16 0.01 -0.01 -0.02 0.07 -0.03 -0.08 29 1 0.03 -0.09 -0.06 0.00 0.01 0.02 0.01 -0.11 -0.06 30 1 0.06 0.07 -0.08 0.00 0.03 0.00 0.02 -0.06 -0.01 31 1 0.20 -0.13 0.03 0.00 0.00 0.01 -0.08 0.08 0.00 32 1 -0.03 0.22 0.04 -0.01 0.00 -0.01 -0.15 0.03 -0.02 33 8 -0.02 -0.04 -0.03 0.00 -0.01 0.01 0.02 0.03 0.02 34 8 0.00 0.00 0.02 -0.02 0.01 0.01 -0.07 0.05 0.05 35 8 0.03 0.03 0.01 0.00 0.00 0.00 0.02 0.03 0.02 36 1 0.04 0.04 0.02 0.01 0.02 0.00 -0.02 -0.04 0.02 37 8 -0.02 0.03 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 38 1 0.00 0.01 0.01 -0.01 0.01 0.02 0.01 -0.04 -0.04 39 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 40 8 -0.01 -0.05 -0.03 0.00 0.00 0.00 0.00 0.02 0.01 41 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.02 0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 43 1 0.01 0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 44 1 0.02 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 45 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.03 0.00 -0.03 -0.03 -0.01 -0.03 -0.14 -0.03 -0.14 47 6 0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.04 0.08 48 6 0.02 0.01 -0.01 0.03 0.01 -0.02 0.13 0.04 -0.09 49 6 -0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.04 0.02 -0.12 50 6 0.03 -0.01 0.00 0.05 -0.02 0.00 0.20 -0.10 0.00 51 1 -0.04 0.00 -0.04 -0.04 0.00 -0.05 -0.16 0.02 -0.20 52 1 0.05 0.02 0.00 0.06 0.02 -0.01 0.26 0.08 -0.04 53 1 -0.06 0.05 -0.04 -0.07 0.05 -0.04 -0.32 0.25 -0.20 54 1 0.03 -0.01 0.00 0.05 -0.02 0.00 0.24 -0.13 0.00 55 1 0.00 -0.05 0.01 -0.02 -0.08 0.01 -0.07 -0.32 0.05 56 8 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.02 0.05 57 8 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.04 58 8 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.04 0.01 0.10 59 1 0.00 0.00 -0.03 0.00 -0.01 -0.04 0.00 -0.03 -0.20 60 8 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.00 0.06 61 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 0.04 62 6 0.01 0.00 0.00 0.01 0.01 0.00 0.05 0.04 0.01 63 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 66 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.01 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 68 1 0.00 -0.01 0.00 0.00 -0.02 0.01 0.02 -0.07 0.03 69 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 70 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 71 6 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.03 -0.02 72 6 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.04 0.01 0.03 73 6 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 0.03 0.02 74 1 0.02 -0.02 -0.02 0.01 -0.02 -0.01 0.05 -0.09 -0.07 75 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.05 76 1 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.03 0.01 0.03 77 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 0.01 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 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 0.02 0.01 -0.03 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 83 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.04 -0.04 0.00 84 8 0.01 0.00 0.00 0.01 0.00 0.00 0.03 -0.02 -0.01 85 1 0.01 0.01 -0.01 0.00 0.01 0.00 0.03 0.03 -0.02 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 0.01 139 140 141 A A A Frequencies -- 1108.8188 1114.2730 1116.5041 Red. masses -- 3.2006 3.6407 4.4842 Frc consts -- 2.3185 2.6633 3.2935 IR Inten -- 21.5080 139.4332 14.5434 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 0.01 0.00 -0.01 2 6 0.00 0.00 0.01 0.01 -0.04 0.07 0.00 0.02 -0.02 3 6 0.00 0.01 0.00 -0.02 0.07 0.00 0.01 -0.03 -0.01 4 6 0.00 0.00 0.00 0.03 -0.01 -0.01 -0.01 0.00 0.01 5 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.01 0.00 -0.01 6 1 0.00 0.02 0.00 0.01 0.12 0.03 -0.01 -0.05 -0.02 7 1 -0.01 -0.01 0.00 -0.10 -0.07 0.02 0.05 0.03 -0.01 8 1 -0.01 0.00 0.00 -0.05 0.03 -0.05 0.02 -0.02 0.03 9 1 0.01 -0.01 0.01 0.12 -0.09 0.10 -0.04 0.03 -0.03 10 8 0.00 0.00 0.00 0.03 0.00 -0.04 -0.01 0.00 0.02 11 8 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 0.01 0.01 13 1 0.00 0.01 0.00 0.02 0.07 0.01 -0.01 -0.03 0.00 14 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.01 0.02 -0.01 0.06 0.12 0.00 -0.03 -0.05 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 20 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 21 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 -0.01 -0.01 22 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 23 6 0.00 0.00 0.00 0.09 0.02 -0.07 -0.01 0.00 0.01 24 6 -0.01 -0.01 0.00 0.00 -0.01 0.06 -0.04 0.04 -0.02 25 6 0.00 0.00 0.00 0.17 0.23 0.07 0.00 -0.08 -0.05 26 6 0.01 0.00 0.00 0.03 -0.02 0.00 0.01 -0.03 0.00 27 6 -0.01 0.00 0.00 -0.11 0.00 0.04 0.03 0.01 0.00 28 1 0.01 0.00 -0.01 0.17 0.00 -0.16 -0.03 0.01 0.03 29 1 0.00 0.02 0.01 0.27 0.49 0.12 -0.04 -0.13 -0.05 30 1 0.01 0.00 -0.01 0.01 -0.13 -0.03 -0.02 -0.04 0.01 31 1 -0.02 0.00 0.00 -0.18 0.00 0.00 0.05 0.01 0.01 32 1 -0.01 -0.01 0.00 0.01 -0.23 -0.02 -0.04 0.09 0.00 33 8 0.00 0.00 0.00 -0.01 -0.04 0.01 0.00 0.00 0.00 34 8 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.01 0.05 35 8 0.00 0.00 0.00 -0.13 -0.16 -0.07 0.03 0.04 0.02 36 1 0.00 0.01 0.00 0.08 0.28 -0.03 -0.01 -0.04 0.01 37 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 38 1 0.00 -0.01 -0.01 0.08 -0.10 -0.11 -0.02 0.02 0.01 39 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.01 0.00 40 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.03 -0.05 -0.02 0.00 0.01 0.00 46 6 0.01 0.01 0.01 -0.04 -0.01 -0.04 -0.10 -0.06 -0.11 47 6 -0.02 -0.03 0.03 0.00 -0.02 0.02 0.10 0.07 -0.08 48 6 0.05 0.01 -0.01 -0.02 0.03 -0.01 -0.13 0.00 0.04 49 6 -0.02 0.01 -0.02 -0.03 -0.02 0.09 -0.04 -0.04 0.22 50 6 -0.01 -0.01 0.01 0.07 0.03 -0.04 0.14 0.08 -0.11 51 1 0.02 0.06 -0.01 -0.08 -0.05 -0.06 -0.19 -0.24 -0.09 52 1 0.08 0.02 -0.01 0.15 0.02 -0.02 0.23 0.01 0.04 53 1 -0.05 0.03 -0.02 -0.08 0.02 0.08 -0.16 0.08 0.16 54 1 -0.01 -0.02 0.01 0.12 0.01 -0.04 0.14 0.01 -0.10 55 1 -0.06 -0.06 0.02 0.01 -0.08 0.01 0.21 -0.06 -0.07 56 8 0.00 0.01 -0.02 0.00 0.01 0.01 0.04 -0.03 0.09 57 8 -0.02 0.01 -0.04 0.00 0.00 0.00 -0.08 0.01 0.06 58 8 -0.01 0.00 0.02 0.00 -0.01 -0.01 0.02 -0.01 -0.06 59 1 0.00 -0.02 -0.08 -0.02 0.01 0.13 -0.05 0.03 0.39 60 8 0.00 0.00 0.00 0.02 -0.01 -0.05 0.05 -0.03 -0.11 61 1 -0.02 -0.01 0.03 0.02 -0.01 0.00 0.05 -0.03 -0.06 62 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 63 8 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 65 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 66 1 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 67 1 0.00 0.01 0.00 0.00 0.04 -0.02 0.00 -0.01 0.01 68 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 69 6 -0.16 0.00 0.07 -0.01 0.00 0.00 0.06 0.01 -0.01 70 6 -0.04 -0.05 -0.06 0.00 0.01 0.00 -0.01 -0.06 -0.02 71 6 0.09 0.00 0.19 -0.01 -0.01 0.00 0.08 0.14 0.03 72 6 -0.03 0.14 -0.16 0.00 -0.01 0.00 -0.06 0.09 0.03 73 6 0.10 -0.16 0.05 0.00 0.00 0.00 -0.04 -0.03 -0.01 74 1 -0.24 0.14 0.15 -0.01 0.00 0.00 0.07 0.01 -0.01 75 1 0.09 -0.02 0.19 -0.01 -0.01 0.00 0.14 0.16 -0.06 76 1 -0.01 0.49 -0.23 0.01 -0.01 -0.01 -0.12 0.02 0.13 77 1 0.14 -0.22 0.03 0.00 0.02 0.01 0.01 -0.19 -0.07 78 1 -0.23 0.06 0.02 0.01 0.00 -0.01 -0.13 -0.03 0.06 79 8 0.06 0.05 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.02 80 8 0.04 0.01 -0.02 0.00 0.00 0.00 0.02 0.02 -0.02 81 1 -0.14 -0.05 0.17 0.01 0.00 -0.01 -0.11 -0.03 0.14 82 8 -0.07 -0.04 -0.01 0.01 0.01 0.00 -0.08 -0.08 -0.01 83 1 0.22 0.20 -0.01 -0.01 0.00 0.00 0.07 0.06 -0.02 84 8 0.03 -0.02 0.00 -0.01 0.00 0.00 0.06 -0.04 -0.03 85 1 -0.13 0.14 0.18 0.01 0.00 -0.01 0.01 0.02 0.03 86 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 87 8 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 88 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 89 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 142 143 144 A A A Frequencies -- 1121.5508 1133.0299 1134.7386 Red. masses -- 3.9377 4.3792 4.5439 Frc consts -- 2.9183 3.3123 3.4472 IR Inten -- 54.7722 70.0586 206.9993 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 -0.01 0.00 0.01 2 6 0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 -0.02 3 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 4 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 -0.05 -0.01 7 1 -0.04 -0.03 0.01 0.01 0.00 -0.01 0.02 0.02 0.01 8 1 -0.02 0.01 -0.02 0.01 -0.03 0.03 -0.01 0.03 -0.03 9 1 0.03 -0.02 0.02 0.00 -0.01 0.02 -0.03 0.03 -0.04 10 8 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 13 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -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 0.00 0.02 0.03 0.00 0.00 0.01 0.00 -0.03 -0.05 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 20 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 21 1 0.00 0.01 0.01 0.01 -0.01 -0.02 -0.01 0.01 0.02 22 1 0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 -0.02 -0.02 23 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 24 6 0.03 -0.02 0.02 -0.02 0.00 -0.01 -0.02 0.00 -0.02 25 6 0.01 0.07 0.04 -0.01 -0.03 -0.01 -0.01 -0.03 -0.02 26 6 -0.01 0.02 0.01 0.02 -0.02 -0.02 0.01 -0.02 -0.01 27 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 28 1 0.03 -0.01 -0.03 0.01 0.02 0.00 -0.01 0.02 0.03 29 1 0.06 0.11 0.02 -0.03 -0.03 0.01 -0.04 -0.03 0.01 30 1 0.00 0.02 0.00 0.04 -0.01 -0.03 0.01 -0.02 -0.01 31 1 -0.04 -0.01 -0.01 0.00 0.02 0.02 0.03 0.01 0.01 32 1 0.03 -0.07 0.00 -0.03 0.03 0.00 0.01 0.02 0.01 33 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 34 8 0.00 0.00 -0.04 0.00 0.00 0.01 0.02 -0.01 0.02 35 8 -0.03 -0.04 -0.02 0.01 0.01 0.01 0.01 0.02 0.01 36 1 0.01 0.04 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.02 37 8 0.01 -0.01 -0.01 -0.02 0.02 0.01 -0.01 0.01 0.01 38 1 0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 39 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.03 0.03 0.00 -0.01 0.00 0.00 0.04 0.00 0.13 47 6 -0.02 0.06 -0.01 -0.04 -0.09 0.05 -0.15 -0.14 0.15 48 6 0.02 -0.05 -0.02 0.04 0.05 0.02 0.07 0.06 -0.07 49 6 0.09 0.01 -0.17 -0.06 0.00 0.03 -0.10 0.02 0.16 50 6 -0.06 -0.05 0.07 0.02 0.00 -0.01 -0.02 0.04 -0.04 51 1 0.07 0.09 0.01 -0.03 0.01 -0.03 0.07 0.05 0.13 52 1 -0.25 -0.04 0.00 0.10 0.04 0.01 0.25 -0.01 -0.16 53 1 0.12 0.01 -0.18 -0.04 -0.03 0.05 -0.05 -0.10 0.27 54 1 -0.13 -0.05 0.08 0.07 0.03 -0.02 0.12 0.11 -0.08 55 1 -0.01 0.09 -0.01 -0.04 -0.09 0.05 -0.30 -0.07 0.14 56 8 0.01 -0.03 0.02 -0.01 0.04 -0.03 -0.05 0.07 -0.14 57 8 0.03 0.00 0.02 0.02 0.01 -0.07 0.16 0.00 -0.05 58 8 -0.01 0.01 0.02 0.01 -0.01 0.00 -0.02 -0.02 0.04 59 1 0.01 -0.01 -0.15 0.02 -0.01 -0.07 -0.01 0.00 0.04 60 8 -0.05 0.02 0.10 0.02 0.00 -0.03 0.04 -0.01 -0.10 61 1 0.00 0.05 -0.03 -0.02 -0.02 0.05 -0.03 -0.06 0.09 62 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 63 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 65 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 66 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 67 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 68 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.06 -0.02 69 6 0.07 0.01 -0.04 0.04 0.12 -0.08 -0.09 -0.07 0.03 70 6 0.00 -0.10 -0.02 0.08 -0.06 -0.02 -0.02 -0.04 0.02 71 6 0.11 0.25 -0.02 0.06 0.20 0.04 0.03 0.09 -0.07 72 6 -0.08 0.05 0.09 0.21 -0.16 -0.15 -0.11 -0.03 0.12 73 6 -0.07 0.02 -0.01 -0.01 -0.04 0.10 0.03 0.07 -0.02 74 1 0.15 -0.08 -0.11 0.18 0.10 -0.16 -0.07 -0.14 -0.01 75 1 0.20 0.33 -0.14 -0.07 0.19 0.21 0.11 0.17 -0.17 76 1 -0.22 -0.19 0.30 0.22 -0.37 -0.12 -0.24 -0.20 0.30 77 1 -0.03 -0.16 -0.07 -0.05 0.26 0.23 0.02 -0.02 -0.06 78 1 -0.16 -0.08 0.11 0.02 -0.12 0.09 -0.10 -0.02 0.07 79 8 -0.02 -0.02 0.02 -0.03 -0.06 0.03 0.03 0.05 -0.04 80 8 0.03 0.03 -0.02 -0.02 0.00 0.00 0.02 0.02 -0.01 81 1 -0.16 -0.05 0.21 -0.09 -0.05 0.12 -0.06 -0.01 0.07 82 8 -0.11 -0.12 -0.02 -0.08 -0.09 -0.01 -0.02 -0.03 -0.01 83 1 0.06 0.03 -0.04 0.20 0.18 -0.03 -0.08 -0.09 -0.01 84 8 0.08 -0.04 -0.04 -0.16 0.10 0.07 0.07 -0.03 -0.03 85 1 0.04 -0.03 0.02 0.03 -0.14 -0.15 0.01 -0.02 0.05 86 6 0.00 0.00 0.01 -0.02 0.00 0.05 0.03 -0.01 0.00 87 8 0.00 0.01 0.01 0.03 0.01 -0.02 -0.01 0.00 0.00 88 8 -0.01 -0.01 0.00 -0.03 -0.02 0.00 0.01 0.02 0.00 89 1 0.00 0.00 -0.04 0.05 -0.01 -0.13 0.00 -0.01 0.04 145 146 147 A A A Frequencies -- 1137.2860 1140.4136 1151.5162 Red. masses -- 2.7382 3.6982 3.0019 Frc consts -- 2.0867 2.8338 2.3453 IR Inten -- 101.7076 46.1309 32.6303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.04 0.14 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.03 0.03 -0.05 0.06 -0.02 0.05 -0.03 0.00 -0.03 3 6 -0.01 -0.11 -0.02 -0.01 0.07 0.04 0.00 -0.01 0.00 4 6 -0.05 0.04 0.02 0.02 -0.01 -0.02 0.00 0.00 0.00 5 6 0.01 0.00 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 6 1 0.06 -0.26 -0.04 0.02 0.15 0.07 -0.02 -0.04 -0.01 7 1 -0.04 0.05 0.10 -0.14 -0.09 -0.01 0.04 0.02 -0.02 8 1 -0.13 0.37 -0.43 -0.03 0.01 -0.03 0.01 -0.01 0.02 9 1 -0.04 0.17 -0.24 0.13 -0.05 0.06 -0.10 0.05 -0.06 10 8 0.09 0.01 0.00 0.01 0.00 -0.03 0.00 0.00 0.01 11 8 0.03 -0.01 0.04 -0.02 -0.02 0.01 0.00 -0.01 0.01 12 8 0.02 0.05 0.04 -0.01 -0.04 -0.04 0.00 0.01 0.00 13 1 -0.07 -0.06 -0.01 0.07 0.02 0.01 -0.01 -0.03 -0.01 14 8 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.01 -0.14 -0.25 -0.01 0.08 0.15 0.00 -0.01 -0.02 16 6 0.04 -0.07 0.02 0.00 -0.02 0.01 0.00 0.01 0.00 17 8 -0.08 0.13 0.08 -0.01 0.01 0.01 0.00 -0.01 0.00 18 8 0.05 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.03 -0.04 -0.13 0.00 0.00 -0.01 0.00 0.00 0.01 20 1 0.06 -0.05 0.09 0.01 -0.01 0.01 0.00 0.00 -0.01 21 1 -0.09 0.17 0.29 -0.02 0.03 0.04 0.01 -0.01 -0.02 22 1 0.13 -0.24 -0.19 0.01 -0.03 -0.02 -0.01 0.02 0.01 23 6 0.01 -0.02 -0.01 0.00 -0.07 -0.02 -0.05 -0.03 0.03 24 6 0.00 -0.02 0.01 0.05 -0.03 -0.08 -0.12 0.14 0.05 25 6 0.01 0.01 0.00 -0.03 -0.04 0.04 0.15 0.06 -0.15 26 6 0.01 0.02 0.02 -0.17 0.25 0.10 -0.14 -0.04 0.15 27 6 -0.04 0.01 -0.03 -0.04 0.03 -0.04 0.10 0.11 0.00 28 1 0.01 -0.02 -0.01 -0.04 -0.22 -0.05 -0.10 -0.18 0.01 29 1 0.00 0.00 0.00 -0.05 -0.02 0.06 0.41 -0.04 -0.46 30 1 -0.03 -0.02 0.03 -0.23 0.50 0.26 -0.30 -0.22 0.22 31 1 -0.02 0.03 -0.02 -0.15 -0.09 -0.18 0.09 -0.15 -0.15 32 1 0.01 -0.05 0.00 0.10 -0.11 -0.10 -0.15 0.22 0.07 33 8 0.01 0.01 0.00 0.01 0.04 0.02 -0.01 -0.04 -0.03 34 8 -0.01 0.01 0.00 -0.03 0.02 0.03 0.05 -0.03 0.00 35 8 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.03 -0.02 0.00 36 1 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 -0.05 -0.06 -0.02 37 8 0.00 -0.01 -0.01 0.15 -0.17 -0.09 0.05 -0.04 -0.02 38 1 0.00 0.03 0.01 -0.10 0.13 0.28 0.05 -0.04 -0.03 39 6 0.00 0.01 0.00 0.02 -0.02 0.00 0.01 -0.01 0.01 40 8 0.00 0.01 0.00 0.01 0.04 0.03 0.00 0.00 -0.01 41 8 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.01 -0.01 42 6 0.00 -0.01 0.00 -0.03 -0.03 0.00 -0.01 0.00 0.01 43 1 0.00 -0.01 0.00 0.00 -0.05 -0.02 0.01 -0.03 -0.02 44 1 0.00 -0.01 0.00 -0.01 -0.03 -0.04 0.01 -0.01 -0.03 45 1 0.00 0.00 0.00 0.04 0.06 0.02 0.03 0.05 0.02 46 6 -0.01 0.00 -0.01 -0.02 -0.01 0.00 0.01 0.01 0.02 47 6 0.01 0.00 0.00 0.00 -0.02 0.01 0.02 0.01 0.02 48 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 -0.06 49 6 0.00 0.00 -0.01 -0.02 0.00 0.03 0.01 0.00 0.00 50 6 0.01 -0.01 0.00 0.04 -0.01 -0.04 -0.02 0.01 0.02 51 1 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.05 0.01 52 1 0.00 0.00 0.01 0.06 0.01 0.00 0.05 -0.02 -0.07 53 1 -0.01 0.01 -0.01 -0.03 -0.01 0.05 -0.07 0.07 -0.03 54 1 0.02 -0.01 0.00 0.06 0.03 -0.05 -0.02 -0.05 0.03 55 1 0.02 -0.01 0.00 -0.01 -0.04 0.00 0.03 0.05 0.03 56 8 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 -0.01 -0.02 57 8 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 58 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.03 59 1 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.00 0.01 60 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.01 -0.01 0.04 0.03 0.02 -0.07 62 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 67 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 68 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 69 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.01 72 6 0.02 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.01 73 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 74 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.03 0.00 -0.03 75 1 -0.01 0.00 0.02 0.00 0.01 0.01 -0.01 -0.01 0.02 76 1 0.02 0.00 -0.03 0.00 -0.02 0.00 0.02 0.02 -0.03 77 1 -0.01 0.01 0.01 0.00 0.01 0.01 -0.03 0.00 0.01 78 1 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 79 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 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 0.01 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 84 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 148 149 150 A A A Frequencies -- 1158.7823 1168.1972 1171.9330 Red. masses -- 3.7735 1.2856 4.7037 Frc consts -- 2.9854 1.0337 3.8062 IR Inten -- 54.5135 6.4600 100.0657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.01 0.10 0.02 0.03 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 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 -0.01 0.03 0.01 0.02 0.09 0.04 7 1 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.08 -0.03 0.01 8 1 0.00 0.00 0.00 0.02 -0.04 0.05 -0.01 0.03 -0.04 9 1 -0.01 0.01 -0.01 0.02 -0.02 0.03 0.24 -0.06 0.07 10 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 11 8 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.07 -0.03 -0.01 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 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 -0.01 0.00 0.01 0.02 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.04 0.02 17 8 0.00 0.00 0.00 0.05 0.02 0.02 -0.02 0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 6 0.00 0.00 0.00 -0.12 -0.05 -0.04 0.02 0.02 -0.03 20 1 0.00 0.00 0.00 -0.16 0.48 0.52 0.06 -0.14 -0.05 21 1 0.00 0.00 0.00 0.35 -0.07 -0.02 -0.12 0.11 0.16 22 1 0.00 0.00 0.00 0.39 -0.20 -0.34 -0.03 -0.08 0.00 23 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.16 0.05 -0.19 24 6 -0.03 0.05 0.01 0.00 0.01 0.00 0.03 0.28 -0.04 25 6 0.04 0.00 -0.04 0.00 0.00 0.00 -0.01 -0.12 -0.02 26 6 -0.02 -0.01 0.03 0.00 0.00 0.00 0.06 0.03 -0.02 27 6 0.01 0.03 0.00 0.00 0.00 0.01 -0.12 0.04 0.03 28 1 -0.01 -0.04 -0.02 0.01 0.00 -0.01 0.16 -0.10 -0.25 29 1 0.11 -0.04 -0.13 0.00 -0.01 -0.01 -0.04 -0.26 -0.09 30 1 -0.04 -0.06 0.03 0.01 0.00 -0.01 0.22 0.17 -0.10 31 1 0.00 -0.02 -0.03 0.00 0.00 0.01 -0.19 0.05 -0.02 32 1 -0.10 0.10 0.00 -0.01 0.02 0.00 -0.23 0.30 -0.14 33 8 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.14 -0.20 0.10 34 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.09 -0.07 0.04 35 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.02 36 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.03 0.01 0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 38 1 0.02 -0.02 -0.02 0.00 -0.01 -0.01 0.01 -0.01 -0.03 39 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.04 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 43 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.05 0.00 -0.01 44 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 0.04 45 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.06 -0.08 -0.05 46 6 -0.03 0.01 -0.08 0.00 0.00 0.00 0.01 0.01 0.02 47 6 -0.07 -0.12 -0.09 0.00 0.00 0.00 0.00 0.01 0.01 48 6 -0.05 0.08 0.31 0.00 0.00 0.00 0.00 -0.01 -0.03 49 6 -0.07 0.00 -0.10 0.00 0.00 0.00 0.02 -0.01 0.00 50 6 0.05 -0.03 0.05 0.00 0.00 0.00 -0.05 0.03 0.02 51 1 -0.08 -0.08 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 52 1 -0.20 0.20 0.45 0.00 0.00 0.00 -0.02 -0.02 -0.04 53 1 0.19 -0.13 -0.12 0.00 0.00 0.00 0.03 -0.03 0.02 54 1 0.11 0.03 0.03 -0.01 0.00 0.00 -0.14 0.08 0.03 55 1 -0.14 -0.25 -0.11 0.00 0.00 0.00 0.00 0.05 0.01 56 8 0.00 0.04 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 57 8 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 58 8 0.08 -0.01 -0.15 0.00 0.00 0.00 -0.01 0.00 0.01 59 1 0.10 -0.05 -0.27 0.00 0.00 0.00 -0.01 0.01 0.02 60 8 0.01 0.01 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 61 1 -0.02 -0.01 0.13 0.00 0.00 0.00 -0.01 0.00 0.05 62 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 65 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 67 1 0.00 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 68 1 0.01 -0.05 0.02 0.00 0.00 0.00 -0.01 0.02 -0.01 69 6 -0.08 -0.04 0.04 0.00 0.00 0.00 0.01 0.00 -0.01 70 6 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 72 6 -0.03 -0.05 0.03 0.00 0.00 0.00 0.00 0.01 0.00 73 6 0.09 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 74 1 -0.14 0.01 0.09 0.00 0.00 0.00 0.01 0.00 -0.01 75 1 0.02 0.06 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 76 1 -0.08 -0.12 0.10 0.00 0.00 0.00 0.01 0.03 -0.01 77 1 0.18 0.03 0.02 0.00 0.00 0.00 -0.03 -0.02 -0.01 78 1 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 79 8 0.02 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.03 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 82 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.06 -0.06 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 84 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 1174.6484 1183.6359 1192.2771 Red. masses -- 4.6255 1.2761 1.2693 Frc consts -- 3.7603 1.0534 1.0631 IR Inten -- 124.1588 0.8512 0.1862 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 0.01 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 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 -0.01 0.01 -0.01 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 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 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 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 21 1 -0.02 0.02 0.02 0.00 0.00 -0.01 0.01 -0.01 -0.02 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 24 6 0.00 0.01 0.00 0.00 -0.01 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 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.01 30 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 -0.01 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -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 -0.03 0.03 -0.05 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.06 -0.08 0.09 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.38 -0.44 -0.34 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.23 0.61 0.11 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.13 0.17 -0.19 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 47 6 0.10 0.10 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 -0.04 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.04 -0.03 0.00 0.00 0.00 0.01 -0.01 0.00 52 1 0.16 -0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.15 0.17 -0.08 0.00 0.00 0.00 0.01 0.00 0.00 54 1 -0.14 -0.11 0.03 0.00 0.00 0.00 0.00 0.01 0.00 55 1 0.15 0.10 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.03 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 57 8 -0.20 -0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 58 8 -0.02 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.05 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 60 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.02 0.02 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 64 8 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 0.13 0.00 -0.04 66 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 0.58 -0.16 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.61 0.26 68 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.27 -0.01 0.09 69 6 -0.19 -0.04 0.08 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.08 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 72 6 -0.02 -0.19 0.05 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.29 0.09 0.11 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.14 -0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.05 0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.18 -0.31 0.26 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.31 0.26 0.19 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.05 -0.05 0.10 0.00 0.00 0.00 0.00 0.00 0.00 79 8 0.04 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.03 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.10 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 8 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.05 0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.05 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 154 155 156 A A A Frequencies -- 1196.3770 1197.2857 1213.1112 Red. masses -- 1.8762 2.5018 2.5839 Frc consts -- 1.5822 2.1130 2.2404 IR Inten -- 205.8050 141.4271 182.2571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.06 -0.01 -0.01 0.02 0.02 0.04 -0.08 2 6 0.08 0.01 0.03 -0.02 0.00 -0.01 -0.19 -0.07 -0.02 3 6 0.03 0.03 0.02 -0.01 -0.01 0.00 0.04 0.05 0.01 4 6 -0.01 -0.02 0.02 0.00 0.01 -0.01 0.01 -0.05 0.02 5 6 0.00 0.02 -0.03 0.00 0.00 0.01 0.00 0.02 -0.04 6 1 -0.06 0.12 0.01 0.02 -0.03 0.00 -0.28 0.01 -0.09 7 1 -0.01 -0.02 -0.05 0.00 0.00 0.01 0.30 0.10 -0.11 8 1 0.05 -0.10 0.13 -0.02 0.03 -0.04 0.13 -0.21 0.31 9 1 0.05 -0.07 0.15 -0.01 0.02 -0.04 -0.38 0.06 -0.11 10 8 -0.03 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.05 11 8 -0.09 0.01 -0.04 0.02 0.00 0.01 0.19 0.02 0.06 12 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.05 -0.12 -0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 15 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.09 -0.15 16 6 0.00 -0.07 0.06 0.00 0.02 -0.02 0.00 -0.02 0.03 17 8 -0.01 -0.02 0.03 0.00 0.01 -0.01 0.02 -0.04 0.02 18 8 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 19 6 0.00 0.09 -0.09 0.00 -0.03 0.02 -0.02 0.05 -0.04 20 1 0.14 -0.31 0.07 -0.04 0.09 -0.02 0.05 -0.11 0.10 21 1 -0.27 0.37 0.52 0.07 -0.11 -0.15 -0.09 0.18 0.25 22 1 0.07 -0.40 -0.14 -0.02 0.12 0.04 0.07 -0.23 -0.10 23 6 -0.03 0.00 0.04 0.01 0.00 -0.01 0.02 0.00 -0.04 24 6 -0.01 -0.03 0.01 0.00 0.01 0.00 0.02 0.02 -0.01 25 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.02 26 6 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 27 6 0.06 -0.02 0.03 -0.02 0.01 -0.01 -0.08 0.03 -0.05 28 1 -0.02 0.03 0.04 0.00 -0.01 -0.01 0.00 -0.10 -0.07 29 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 30 1 -0.01 -0.06 0.00 0.00 0.01 0.00 0.03 0.10 -0.01 31 1 0.07 -0.03 0.03 -0.02 0.01 -0.01 -0.12 0.04 -0.06 32 1 0.02 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 -0.04 33 8 0.02 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.02 34 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.00 37 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 38 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 39 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.04 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 42 6 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.00 -0.03 43 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.04 0.09 0.06 44 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.04 0.09 45 1 0.02 0.04 0.01 0.00 -0.01 0.00 -0.10 -0.17 -0.07 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 52 1 0.01 0.01 0.01 0.03 0.01 0.03 0.00 0.00 0.00 53 1 0.00 0.01 -0.01 -0.01 0.02 -0.03 0.00 0.00 0.00 54 1 0.01 -0.02 0.00 -0.02 -0.02 0.01 0.00 0.01 0.00 55 1 -0.02 -0.01 0.00 -0.05 -0.03 -0.01 0.01 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 59 1 0.00 0.00 0.00 -0.01 -0.01 0.02 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 67 1 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 68 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 69 6 0.00 0.00 0.01 -0.03 -0.02 0.04 0.00 0.00 0.00 70 6 0.04 0.01 -0.02 0.19 0.07 -0.09 0.00 0.00 0.00 71 6 0.00 0.01 0.00 0.02 0.07 0.01 0.00 0.00 0.00 72 6 -0.01 0.01 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 73 6 0.00 -0.01 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 74 1 0.01 0.01 0.00 0.06 0.06 0.01 0.01 0.00 0.00 75 1 0.00 0.00 0.01 -0.03 0.01 0.05 -0.01 0.01 0.02 76 1 -0.04 0.00 0.04 -0.19 -0.02 0.20 -0.01 0.00 0.01 77 1 -0.01 0.01 0.00 -0.01 0.05 0.02 0.00 0.01 0.00 78 1 0.12 0.01 -0.08 0.58 0.02 -0.40 0.02 0.00 -0.01 79 8 0.00 0.01 0.00 -0.02 0.03 -0.02 0.00 0.00 0.00 80 8 -0.03 -0.02 0.02 -0.15 -0.09 0.10 0.00 0.00 0.00 81 1 0.03 0.01 -0.06 0.15 0.04 -0.28 0.01 0.00 -0.01 82 8 -0.01 -0.01 0.00 -0.03 -0.03 0.01 0.00 0.00 0.00 83 1 0.03 0.03 0.00 0.15 0.14 0.00 -0.01 -0.02 0.00 84 8 0.01 0.00 0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 85 1 -0.01 0.01 0.02 -0.05 0.06 0.08 -0.01 0.01 0.01 86 6 0.00 0.00 -0.01 0.02 -0.02 -0.05 0.00 0.00 0.01 87 8 -0.01 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 88 8 0.00 0.01 0.00 0.02 0.02 0.00 0.00 0.00 0.00 89 1 -0.03 0.02 0.04 -0.14 0.07 0.20 0.01 0.00 -0.01 157 158 159 A A A Frequencies -- 1217.0564 1219.6439 1222.6924 Red. masses -- 1.9000 1.5091 1.4527 Frc consts -- 1.6582 1.3226 1.2796 IR Inten -- 16.2535 7.9477 1.7276 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.04 0.01 -0.01 0.00 0.01 0.00 7 1 -0.01 0.00 0.00 0.06 0.03 -0.01 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.02 -0.02 0.04 0.00 0.00 0.00 9 1 0.01 0.00 0.00 -0.05 0.01 -0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.03 -0.05 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.03 0.02 -0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.01 -0.01 0.01 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 -0.02 0.02 0.00 0.00 0.00 0.00 28 1 0.00 0.01 0.00 0.05 0.08 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.04 0.04 0.00 0.01 0.01 0.00 30 1 0.00 0.00 0.00 0.09 0.03 -0.06 0.01 0.00 -0.01 31 1 0.00 0.00 0.00 -0.02 -0.04 -0.03 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 33 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.04 0.07 0.01 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 0.03 -0.03 -0.03 0.00 0.00 -0.01 39 6 0.00 0.00 0.00 -0.01 -0.04 -0.04 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.08 0.00 -0.05 0.00 0.00 0.00 41 8 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.11 0.02 0.09 0.00 0.00 0.00 43 1 0.00 -0.01 0.00 0.15 -0.34 -0.23 0.00 0.00 0.00 44 1 0.00 0.00 -0.01 0.04 -0.24 -0.38 0.00 0.00 0.00 45 1 0.01 0.01 0.01 0.33 0.57 0.26 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 49 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 51 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.11 -0.05 52 1 -0.07 0.01 0.01 0.00 0.00 0.00 0.04 0.02 0.02 53 1 0.01 -0.03 0.03 0.00 -0.01 0.00 -0.02 0.04 -0.05 54 1 0.02 0.01 0.00 0.00 0.01 0.00 -0.03 -0.05 0.02 55 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 57 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 59 1 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 -0.03 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.09 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.04 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 0.13 66 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.12 -0.41 -0.14 67 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 -0.37 -0.21 68 1 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.18 0.68 -0.21 69 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 -0.01 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.05 -0.17 -0.09 0.00 0.00 0.00 0.00 0.02 0.00 75 1 -0.19 0.13 0.33 0.00 0.00 0.00 -0.02 0.01 0.03 76 1 -0.17 0.03 0.17 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.20 -0.03 -0.13 0.00 0.00 0.00 0.00 -0.01 0.01 79 8 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 80 8 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.12 0.06 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.28 -0.28 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 84 8 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.10 0.12 0.12 0.00 0.00 0.00 -0.01 0.00 0.01 86 6 -0.08 0.09 0.17 0.00 0.00 0.00 0.00 -0.01 -0.01 87 8 0.09 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 88 8 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.32 -0.15 -0.49 0.00 0.00 0.00 -0.02 0.01 0.03 160 161 162 A A A Frequencies -- 1228.4733 1230.6659 1242.3187 Red. masses -- 1.4286 1.1468 1.3157 Frc consts -- 1.2702 1.0234 1.1964 IR Inten -- 38.3106 8.5255 14.1886 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.01 0.01 -0.02 3 6 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.01 -0.02 -0.01 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.09 -0.40 -0.05 0.07 -0.13 -0.01 7 1 0.00 0.00 0.00 -0.44 -0.26 0.00 -0.13 -0.07 0.02 8 1 0.00 0.00 0.00 0.00 -0.05 0.03 -0.01 0.00 -0.01 9 1 0.00 0.00 0.00 -0.04 0.07 -0.12 0.04 0.04 -0.07 10 8 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.01 11 8 0.00 0.00 0.00 0.03 0.00 0.01 -0.01 -0.02 0.01 12 8 0.00 0.00 0.00 0.01 0.03 0.01 0.00 0.01 0.01 13 1 0.00 0.00 0.00 -0.11 -0.26 -0.08 -0.03 -0.03 -0.01 14 8 0.00 0.00 0.00 0.03 0.01 -0.03 0.01 0.00 -0.01 15 1 0.00 0.00 0.00 -0.03 0.30 0.53 -0.01 0.08 0.15 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 0.01 -0.02 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.01 -0.04 0.02 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 -0.02 0.05 0.06 0.00 0.01 0.01 22 1 0.00 0.00 0.00 0.02 -0.06 -0.02 0.01 -0.02 -0.01 23 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.01 24 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.03 -0.01 -0.02 25 6 0.00 0.00 0.00 0.02 0.01 -0.01 -0.08 -0.05 0.01 26 6 0.00 0.00 0.00 0.02 0.01 -0.01 -0.04 -0.03 0.03 27 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.09 0.00 28 1 0.00 0.00 0.00 0.03 0.07 0.01 -0.11 -0.22 0.01 29 1 0.00 0.00 0.00 -0.07 -0.08 0.02 0.24 0.34 -0.04 30 1 0.00 0.00 0.00 -0.09 -0.04 0.07 0.41 0.08 -0.30 31 1 0.00 0.00 0.00 -0.02 0.05 0.03 -0.04 -0.18 -0.20 32 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.05 0.04 0.02 33 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 36 1 0.00 0.00 0.00 -0.05 -0.10 -0.02 0.21 0.42 0.07 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 38 1 0.00 0.00 0.00 -0.05 0.05 0.06 0.12 -0.13 -0.17 39 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 42 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 43 1 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.03 0.02 44 1 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.02 0.03 45 1 0.00 0.00 0.00 0.02 0.03 0.01 -0.02 -0.05 -0.02 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 49 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 51 1 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 52 1 0.04 0.00 0.00 -0.01 0.00 0.00 0.05 0.01 0.01 53 1 0.00 0.02 -0.02 0.00 -0.01 0.01 -0.01 0.04 -0.04 54 1 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.04 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 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.03 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 -0.04 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 63 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 66 1 0.01 0.04 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 67 1 -0.01 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.00 68 1 0.01 -0.06 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 69 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 6 -0.03 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.01 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 73 6 -0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.03 0.19 0.03 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.26 0.23 0.47 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.13 0.04 0.12 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.09 -0.12 0.03 0.00 0.00 0.00 0.00 0.00 0.00 79 8 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.09 0.05 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.43 -0.44 -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 -0.09 0.12 0.11 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.04 -0.05 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 87 8 -0.04 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.16 0.08 0.23 0.00 0.00 0.00 0.00 0.00 -0.01 163 164 165 A A A Frequencies -- 1253.6725 1258.4729 1276.1998 Red. masses -- 1.2730 1.6037 1.2869 Frc consts -- 1.1788 1.4965 1.2349 IR Inten -- 10.5798 85.0091 30.9636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.01 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.09 -0.06 -0.09 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.03 0.02 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.01 0.04 0.00 0.00 0.00 6 1 -0.03 0.00 -0.01 0.62 0.12 0.16 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.04 0.04 0.29 0.00 0.00 0.00 8 1 0.01 -0.01 0.01 -0.08 0.08 -0.12 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.12 -0.08 0.07 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 -0.01 0.02 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 -0.01 -0.01 0.02 0.00 0.00 0.00 13 1 -0.01 -0.02 -0.01 0.21 0.45 0.18 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.02 0.04 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.05 -0.04 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.03 -0.06 0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.04 -0.11 0.05 0.00 0.00 0.00 21 1 0.00 -0.01 -0.01 -0.03 0.10 0.12 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.06 -0.19 -0.07 0.00 0.00 0.00 23 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 26 6 0.01 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 27 6 -0.01 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 28 1 0.02 0.03 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 29 1 -0.04 -0.05 0.01 0.00 -0.06 -0.02 0.01 0.00 -0.01 30 1 -0.04 0.01 0.03 -0.06 -0.05 0.01 0.00 -0.01 -0.01 31 1 0.00 0.03 0.03 0.04 -0.02 0.01 0.00 0.00 0.00 32 1 0.04 -0.04 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.01 0.00 -0.01 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 -0.03 0.00 -0.03 -0.06 -0.01 0.00 -0.01 0.00 37 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 38 1 -0.02 0.02 0.03 0.02 -0.03 -0.02 0.01 -0.01 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.01 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.05 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.03 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 51 1 0.07 0.01 0.11 0.01 0.01 0.01 -0.01 0.02 -0.02 52 1 0.52 0.06 0.07 0.04 0.00 0.00 0.01 -0.01 -0.01 53 1 -0.08 0.31 -0.38 0.00 0.01 -0.02 0.02 -0.02 0.02 54 1 -0.26 -0.36 0.10 -0.02 0.00 0.00 0.01 0.04 -0.01 55 1 -0.01 -0.05 0.02 0.00 0.00 0.00 0.00 -0.03 0.00 56 8 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 58 8 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.06 0.03 0.35 -0.01 0.00 0.03 0.00 0.00 0.02 60 8 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.12 0.08 -0.21 0.00 0.00 0.00 -0.02 -0.01 0.04 62 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.01 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.03 -0.03 70 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 71 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.07 72 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.04 0.01 73 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.11 -0.02 74 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.04 0.18 0.04 75 1 0.00 -0.03 -0.02 0.00 0.00 0.00 -0.10 -0.35 -0.11 76 1 0.00 -0.02 0.00 0.00 0.00 0.00 -0.34 -0.01 0.46 77 1 -0.04 -0.01 -0.02 0.00 0.00 0.00 -0.19 0.46 0.18 78 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.14 -0.02 0.15 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 81 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.09 -0.05 0.13 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.03 83 1 0.02 0.02 0.00 0.00 0.00 0.00 0.14 0.16 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 85 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.13 0.13 0.17 86 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 87 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 89 1 0.04 -0.02 -0.06 0.00 0.00 0.00 0.01 0.00 -0.02 166 167 168 A A A Frequencies -- 1280.8174 1287.4673 1297.6307 Red. masses -- 1.1970 1.8729 1.2792 Frc consts -- 1.1569 1.8291 1.2691 IR Inten -- 31.7957 204.9848 2.8712 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 0.00 2 6 0.00 0.00 0.00 -0.01 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 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.01 0.01 0.00 7 1 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 -0.05 -0.01 0.03 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 0.02 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 -0.02 -0.01 0.00 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 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.02 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 0.00 0.02 0.00 0.00 0.00 0.00 23 6 -0.01 0.00 0.01 0.02 -0.02 -0.04 0.00 0.00 0.00 24 6 0.01 -0.01 -0.02 0.01 0.02 -0.01 -0.01 0.00 0.01 25 6 0.00 0.01 0.02 -0.03 -0.01 0.00 0.00 -0.01 -0.02 26 6 -0.01 0.01 0.00 -0.05 -0.01 0.05 0.00 -0.01 0.00 27 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.11 0.64 0.21 0.00 0.02 0.01 29 1 0.08 -0.04 -0.09 0.23 0.10 -0.17 -0.03 0.04 0.05 30 1 0.02 -0.08 -0.05 0.04 0.08 0.02 0.00 0.07 0.04 31 1 0.01 -0.02 0.00 0.09 0.40 0.30 -0.02 0.03 0.00 32 1 -0.12 0.07 -0.05 0.03 -0.02 -0.02 0.02 -0.02 0.01 33 8 0.00 0.00 0.00 -0.01 -0.02 0.02 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 -0.01 0.00 0.00 0.00 0.00 36 1 -0.04 -0.07 -0.01 0.07 0.13 0.01 0.02 0.04 0.01 37 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 38 1 0.05 -0.06 -0.07 0.07 -0.08 -0.08 -0.03 0.04 0.04 39 6 0.00 -0.01 -0.01 0.00 -0.12 -0.17 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.03 0.08 0.09 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 -0.05 -0.03 0.00 0.00 0.00 43 1 0.00 0.01 0.01 -0.02 0.09 0.10 0.00 0.00 0.00 44 1 0.00 0.01 0.01 -0.01 0.12 0.09 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.04 0.04 -0.01 0.00 0.00 0.00 46 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 47 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.02 0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.02 -0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.05 0.17 -0.07 0.02 0.03 0.00 -0.02 -0.07 0.02 52 1 0.43 -0.13 -0.14 -0.02 0.01 0.01 0.02 -0.01 -0.01 53 1 0.16 -0.13 0.06 -0.01 0.01 -0.01 0.01 0.00 0.00 54 1 0.09 0.41 -0.07 0.01 -0.02 0.00 0.03 -0.02 0.00 55 1 0.04 -0.05 0.00 0.00 0.00 0.00 0.01 0.02 0.00 56 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 58 8 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.10 0.04 0.48 0.00 0.00 -0.03 0.00 0.00 0.00 60 8 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.17 -0.09 0.38 0.01 0.01 -0.03 0.00 0.00 0.00 62 6 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 64 8 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 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 67 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 68 1 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 0.02 0.00 -0.04 70 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 71 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.08 72 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.06 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.07 -0.02 74 1 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.14 0.25 0.13 75 1 0.02 0.03 0.00 0.00 0.00 0.00 0.32 0.34 -0.29 76 1 0.03 -0.01 -0.04 0.00 0.00 0.00 0.12 0.09 -0.15 77 1 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.17 0.51 0.19 78 1 0.02 0.00 -0.02 0.00 0.00 0.00 0.15 -0.02 -0.15 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.02 0.00 0.00 0.00 0.06 0.03 -0.09 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 83 1 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.16 -0.17 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 85 1 0.02 -0.02 -0.03 0.00 0.00 0.00 0.13 -0.14 -0.14 86 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 89 1 0.03 -0.01 -0.04 0.00 0.00 0.01 0.04 -0.02 -0.07 169 170 171 A A A Frequencies -- 1299.7068 1306.9939 1309.5485 Red. masses -- 1.4031 1.8045 2.6624 Frc consts -- 1.3964 1.8162 2.6901 IR Inten -- 58.9221 55.4734 192.0973 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.01 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.07 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.07 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.05 0.07 6 1 0.05 0.05 0.03 0.01 0.01 0.00 -0.28 -0.22 -0.09 7 1 0.03 0.02 0.03 0.00 0.00 0.01 0.05 0.06 -0.10 8 1 -0.02 0.03 -0.04 0.00 0.00 0.00 -0.14 0.26 -0.34 9 1 -0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.04 -0.08 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 11 8 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 13 1 0.03 0.02 0.01 0.01 0.00 0.00 -0.13 -0.28 -0.12 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 15 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.01 -0.13 -0.24 16 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.06 0.18 -0.16 17 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.06 -0.13 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 19 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.08 0.00 20 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.06 -0.22 0.03 21 1 0.00 0.01 0.01 0.00 0.00 0.00 0.02 0.08 0.05 22 1 0.01 -0.03 -0.01 0.00 0.00 0.00 0.13 -0.31 -0.12 23 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 24 6 -0.03 0.02 0.07 0.01 0.00 0.01 0.01 0.00 0.00 25 6 0.01 -0.03 -0.10 -0.01 0.01 -0.01 0.01 0.01 0.01 26 6 0.02 -0.10 0.01 0.01 -0.02 0.01 0.01 0.00 -0.03 27 6 0.02 0.03 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.04 28 1 0.02 0.10 0.03 0.00 -0.01 -0.01 0.02 0.06 0.02 29 1 -0.22 0.25 0.29 -0.03 -0.05 -0.03 -0.07 -0.07 0.04 30 1 -0.02 0.46 0.25 -0.01 0.09 0.06 0.01 -0.06 -0.05 31 1 -0.12 0.16 -0.03 -0.02 0.11 0.04 -0.06 -0.22 -0.16 32 1 0.08 -0.10 0.07 0.01 -0.03 0.00 -0.01 0.04 0.01 33 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 34 8 0.01 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 35 8 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 36 1 0.12 0.26 0.05 0.01 0.03 0.02 -0.04 -0.08 -0.01 37 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 38 1 -0.21 0.27 0.28 -0.04 0.04 0.05 -0.01 0.01 0.02 39 6 -0.01 0.01 0.00 0.00 0.02 0.02 0.00 -0.05 -0.06 40 8 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.03 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 43 1 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.04 0.04 44 1 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 0.04 0.03 45 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 46 6 0.02 0.02 -0.01 -0.07 -0.05 -0.03 0.00 -0.01 0.00 47 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 48 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.01 -0.02 0.01 -0.02 0.04 0.00 0.00 0.00 50 6 -0.02 -0.02 0.02 -0.01 0.02 0.03 0.00 0.00 0.00 51 1 -0.07 -0.05 -0.07 0.32 0.74 -0.10 0.02 0.03 0.01 52 1 0.12 -0.06 -0.07 -0.14 0.08 0.11 -0.02 0.01 0.02 53 1 0.08 -0.06 0.00 -0.08 0.11 -0.06 -0.01 0.02 -0.01 54 1 0.16 0.03 -0.03 0.00 0.26 -0.02 -0.04 0.00 0.01 55 1 0.01 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 59 1 -0.03 0.01 0.13 0.02 -0.01 -0.09 0.00 0.00 -0.02 60 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.04 -0.02 0.10 0.02 0.01 -0.05 0.01 0.00 -0.01 62 6 0.00 -0.01 0.00 0.04 -0.18 -0.07 0.00 -0.01 0.00 63 8 0.00 0.00 0.00 0.00 0.09 0.05 0.00 0.00 0.00 64 8 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 66 1 -0.01 0.00 0.00 -0.01 0.14 0.04 0.00 0.00 0.00 67 1 0.00 0.00 -0.01 0.01 0.14 0.02 0.00 0.01 0.00 68 1 0.00 0.01 0.00 -0.01 0.06 -0.05 0.00 0.00 0.00 69 6 0.00 0.00 0.01 0.01 -0.02 -0.02 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.01 0.00 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 73 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 74 1 0.02 -0.05 -0.02 -0.06 0.11 0.07 0.00 0.01 0.00 75 1 -0.06 -0.06 0.05 0.03 0.06 -0.02 0.00 0.00 0.00 76 1 -0.02 -0.03 0.03 0.04 0.07 -0.05 0.00 0.01 0.00 77 1 0.03 -0.08 -0.03 -0.04 0.04 0.01 0.00 0.00 0.00 78 1 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 79 8 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 -0.01 -0.01 0.01 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.02 0.03 0.00 0.01 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 -0.02 0.02 0.02 -0.02 0.00 0.02 0.00 0.00 0.00 86 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.00 0.00 0.01 0.02 -0.01 -0.03 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 1313.9573 1314.4139 1331.4700 Red. masses -- 1.9100 1.6270 1.8481 Frc consts -- 1.9428 1.6562 1.9304 IR Inten -- 190.6127 26.4276 71.7868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 4 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.07 -0.08 -0.03 -0.01 -0.02 -0.01 0.03 0.02 0.01 7 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.06 8 1 -0.03 0.06 -0.08 -0.01 0.02 -0.02 0.01 -0.02 0.03 9 1 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.04 -0.06 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.02 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 0.00 0.00 0.00 13 1 -0.03 -0.06 -0.02 -0.01 -0.01 -0.01 0.01 0.01 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 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 16 6 -0.02 0.05 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 17 8 0.02 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.06 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 -0.01 0.03 0.02 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.03 -0.09 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 23 6 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.02 25 6 -0.05 -0.01 0.01 -0.01 0.00 0.00 0.02 0.05 0.07 26 6 -0.03 0.00 0.07 -0.01 0.00 0.02 -0.01 -0.11 -0.01 27 6 0.02 -0.11 -0.08 0.01 -0.03 -0.02 0.02 0.04 0.00 28 1 0.00 -0.02 -0.06 0.00 0.00 -0.01 0.00 0.01 0.01 29 1 0.30 0.08 -0.26 0.08 0.03 -0.05 0.14 -0.14 -0.15 30 1 0.02 0.08 0.05 0.00 0.01 0.01 0.23 0.44 0.01 31 1 -0.02 0.64 0.35 0.00 0.14 0.08 -0.15 0.08 -0.09 32 1 -0.05 -0.07 -0.08 -0.02 -0.01 -0.02 -0.11 -0.05 -0.09 33 8 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 34 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 36 1 0.06 0.11 0.02 0.01 0.03 0.00 -0.10 -0.20 -0.04 37 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 38 1 0.08 -0.11 -0.09 0.02 -0.03 -0.03 -0.10 0.11 0.13 39 6 -0.02 0.11 0.11 0.00 0.02 0.02 0.00 0.00 0.00 40 8 0.02 -0.05 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 41 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.03 0.02 0.00 0.01 0.00 0.00 0.00 0.00 43 1 0.00 -0.08 -0.08 0.00 -0.02 -0.02 0.00 0.00 0.00 44 1 0.01 -0.10 -0.07 0.00 -0.02 -0.01 0.00 0.00 0.00 45 1 -0.05 -0.05 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 46 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.03 -0.11 0.01 47 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.04 50 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 51 1 -0.03 -0.07 0.02 -0.07 -0.12 0.00 0.30 0.18 0.19 52 1 0.01 0.00 0.00 0.02 -0.04 -0.06 -0.07 0.10 0.13 53 1 0.00 -0.02 0.03 0.00 -0.03 0.04 -0.15 0.16 -0.04 54 1 0.00 -0.03 0.00 0.00 -0.05 0.00 -0.19 0.29 0.00 55 1 0.00 0.01 0.00 0.02 0.03 0.01 0.04 -0.15 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 57 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.06 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 61 1 -0.01 -0.01 0.00 -0.01 -0.01 0.02 0.05 0.02 -0.12 62 6 0.00 0.01 0.01 -0.01 0.02 0.01 0.02 0.16 0.05 63 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.03 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 65 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 -0.01 66 1 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.03 -0.11 -0.02 67 1 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 -0.10 -0.01 68 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.03 -0.09 0.05 69 6 -0.02 0.04 0.02 0.07 -0.14 -0.07 0.00 -0.01 0.00 70 6 -0.01 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 71 6 -0.01 0.00 0.01 0.02 0.01 -0.03 0.00 0.00 0.00 72 6 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.01 -0.01 73 6 0.01 -0.02 -0.02 -0.02 0.08 0.06 0.00 0.00 0.01 74 1 0.09 -0.19 -0.11 -0.30 0.65 0.39 0.00 0.05 0.02 75 1 0.03 -0.01 -0.04 -0.11 0.00 0.16 -0.02 -0.04 0.01 76 1 0.00 -0.06 0.01 -0.03 0.18 -0.01 -0.02 -0.05 0.02 77 1 0.00 0.04 0.01 0.01 -0.16 -0.04 0.05 -0.03 0.02 78 1 0.01 -0.01 -0.01 -0.05 0.05 0.02 0.00 0.00 -0.01 79 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 80 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 81 1 0.01 0.00 -0.01 -0.02 -0.01 0.02 0.01 0.01 -0.02 82 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 83 1 -0.02 -0.02 0.00 0.08 0.08 0.00 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 0.03 -0.03 -0.03 -0.08 0.09 0.09 0.02 0.00 -0.02 86 6 0.01 -0.01 0.01 -0.03 0.03 -0.03 0.00 0.00 0.00 87 8 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 89 1 -0.03 0.02 0.06 0.12 -0.07 -0.20 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 1336.3631 1337.8991 1339.5311 Red. masses -- 1.5876 1.3281 1.5271 Frc consts -- 1.6705 1.4007 1.6144 IR Inten -- 84.6977 41.7955 82.6064 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.01 0.00 0.00 -0.07 -0.01 0.04 2 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.04 3 6 0.01 0.01 0.01 0.00 0.00 0.00 0.10 -0.12 -0.06 4 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.03 -0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 6 1 0.00 -0.02 0.00 0.01 -0.01 0.00 -0.40 0.42 -0.07 7 1 0.00 -0.01 -0.11 0.01 0.00 -0.04 -0.33 -0.14 -0.01 8 1 -0.03 0.06 -0.08 -0.01 0.02 -0.03 0.05 -0.07 0.09 9 1 0.00 -0.07 0.11 0.00 -0.03 0.04 -0.40 0.20 -0.06 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 11 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 13 1 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 0.16 0.38 0.15 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 15 1 0.00 -0.01 -0.02 0.00 0.00 -0.01 -0.01 0.11 0.21 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 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 0.02 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 -0.03 23 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 25 6 -0.02 -0.05 -0.09 0.00 -0.01 -0.02 0.00 -0.01 -0.01 26 6 0.02 0.09 0.01 0.00 0.02 0.00 0.00 0.01 0.00 27 6 -0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 1 -0.03 -0.03 0.01 -0.01 -0.01 0.01 0.03 0.03 -0.02 29 1 -0.12 0.31 0.23 -0.02 0.10 0.06 -0.02 0.03 0.03 30 1 -0.24 -0.35 0.05 -0.06 -0.07 0.02 -0.02 -0.05 -0.01 31 1 0.14 -0.02 0.11 0.03 0.00 0.03 -0.06 0.01 -0.03 32 1 0.12 0.15 0.15 0.01 0.05 0.03 0.01 0.02 0.02 33 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 35 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.13 0.24 0.03 0.03 0.06 0.01 0.01 0.02 0.00 37 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.06 -0.06 -0.07 0.01 -0.01 -0.01 0.00 0.00 -0.01 39 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.02 -0.08 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 47 6 -0.01 0.00 0.00 0.04 0.02 0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 49 6 0.02 0.00 0.03 0.01 0.00 0.01 0.00 0.00 0.00 50 6 -0.03 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 51 1 0.22 0.20 0.08 0.05 0.03 0.03 0.02 0.01 0.01 52 1 -0.02 0.06 0.08 -0.05 0.01 0.04 -0.01 0.01 0.01 53 1 -0.06 0.15 -0.10 -0.05 0.05 -0.02 -0.01 0.01 -0.01 54 1 0.08 0.24 -0.05 -0.01 0.09 -0.01 0.00 0.02 0.00 55 1 0.10 -0.10 0.00 -0.27 -0.19 -0.03 -0.01 -0.02 0.00 56 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 57 8 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 59 1 0.01 0.00 -0.02 -0.01 0.01 0.06 0.00 0.00 0.00 60 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.05 0.03 -0.12 0.02 0.01 -0.03 0.00 0.00 0.00 62 6 0.01 0.10 0.03 0.00 0.05 0.02 0.00 0.01 0.00 63 8 0.00 -0.03 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 64 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 65 6 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 66 1 0.02 -0.07 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 67 1 -0.01 -0.07 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 68 1 0.03 -0.06 0.03 0.01 -0.03 0.02 0.00 -0.01 0.00 69 6 0.00 -0.02 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 70 6 -0.02 -0.01 0.00 0.06 0.02 -0.01 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 72 6 0.00 0.03 -0.02 0.00 -0.09 0.04 0.00 0.00 0.00 73 6 -0.01 0.00 0.02 0.03 0.02 -0.04 0.00 0.00 0.00 74 1 -0.02 0.07 0.04 0.07 -0.13 -0.09 0.00 0.00 0.00 75 1 -0.01 -0.10 -0.04 -0.04 0.22 0.16 0.00 0.00 0.01 76 1 -0.03 -0.19 0.05 0.05 0.52 -0.12 0.00 0.01 0.00 77 1 0.17 -0.05 0.07 -0.45 0.09 -0.19 -0.01 0.00 0.00 78 1 0.04 0.00 -0.06 -0.13 0.00 0.18 0.00 0.00 0.01 79 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 80 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 81 1 0.04 0.02 -0.05 -0.12 -0.06 0.14 0.00 0.00 0.00 82 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 85 1 0.06 -0.05 -0.06 -0.13 0.16 0.15 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 0.01 -0.01 0.00 0.00 0.00 0.00 178 179 180 A A A Frequencies -- 1342.4147 1348.1491 1354.5877 Red. masses -- 1.3562 1.4559 1.3139 Frc consts -- 1.4400 1.5590 1.4205 IR Inten -- 57.4050 20.0858 61.2722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.04 0.03 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 -0.09 -0.01 0.01 0.00 0.00 -0.01 0.01 0.00 7 1 0.11 0.10 0.62 0.01 0.00 0.00 -0.01 -0.01 -0.03 8 1 0.16 -0.29 0.38 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.20 0.21 -0.40 -0.01 0.00 0.00 0.04 -0.02 0.01 10 8 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.02 0.00 -0.02 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 0.00 0.00 13 1 -0.04 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 24 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 0.00 25 6 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.01 26 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 28 1 0.02 0.02 -0.01 0.07 0.01 -0.06 -0.07 -0.03 0.06 29 1 -0.04 0.05 0.05 0.00 0.05 0.03 0.01 -0.07 -0.04 30 1 -0.06 -0.07 0.01 -0.02 -0.02 0.01 0.03 0.03 -0.02 31 1 0.09 -0.02 0.05 -0.02 0.01 -0.02 0.05 -0.01 0.03 32 1 0.06 0.02 0.04 0.02 0.04 0.04 0.09 -0.07 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 -0.01 0.00 0.00 0.01 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 0.04 0.01 0.01 0.02 0.00 -0.01 -0.02 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.03 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 -0.01 0.00 -0.06 -0.08 -0.01 0.01 0.01 -0.01 47 6 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.02 -0.02 -0.01 48 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 49 6 0.00 0.00 0.00 -0.07 -0.01 -0.03 -0.01 0.01 0.02 50 6 -0.01 0.00 0.00 0.06 0.12 0.00 -0.03 -0.03 0.00 51 1 0.02 0.02 0.00 0.31 0.22 0.22 -0.03 -0.04 -0.03 52 1 0.00 0.00 0.00 0.05 -0.15 -0.21 0.08 0.01 -0.01 53 1 0.00 0.02 -0.02 0.45 -0.34 -0.02 0.07 0.08 -0.14 54 1 0.05 0.02 -0.01 -0.11 -0.44 0.14 0.16 0.10 -0.06 55 1 0.00 -0.02 0.00 0.19 0.10 0.00 0.23 0.10 0.02 56 8 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 58 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 59 1 0.00 0.00 0.01 0.01 0.00 -0.04 0.01 0.00 -0.04 60 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.01 61 1 0.01 0.01 -0.02 -0.08 -0.03 0.22 0.06 0.03 -0.12 62 6 0.00 0.01 0.00 0.01 0.04 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 67 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 68 1 0.00 -0.01 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 69 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.05 0.01 70 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.06 0.04 -0.04 71 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01 72 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 0.02 0.02 73 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 74 1 0.01 0.00 0.00 0.09 0.03 -0.04 0.57 0.41 -0.21 75 1 0.00 0.00 0.01 0.00 0.05 0.02 -0.03 0.15 0.09 76 1 0.00 0.01 0.00 0.00 0.09 -0.01 0.05 -0.04 -0.07 77 1 -0.01 0.00 0.00 0.05 0.04 0.03 0.15 0.06 0.06 78 1 -0.01 0.00 0.01 -0.04 0.00 0.05 -0.23 0.09 0.18 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 81 1 0.00 0.00 0.00 -0.03 -0.02 0.04 -0.14 -0.07 0.16 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 83 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.07 0.00 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 85 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.05 -0.05 -0.06 86 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 0.02 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 89 1 0.00 0.00 0.00 -0.02 0.01 0.03 -0.03 0.02 0.05 181 182 183 A A A Frequencies -- 1357.9768 1360.7949 1365.0592 Red. masses -- 1.2687 1.2812 1.2826 Frc consts -- 1.3784 1.3978 1.4081 IR Inten -- 57.4151 6.1272 15.3983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 2 6 0.02 -0.01 0.00 0.03 -0.02 0.00 0.02 -0.01 0.00 3 6 -0.02 0.01 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 6 1 0.05 -0.02 0.01 0.07 -0.04 0.01 0.02 0.00 0.01 7 1 0.05 0.03 0.08 0.05 0.03 0.03 0.03 0.02 0.07 8 1 -0.02 0.01 -0.02 -0.03 0.04 -0.06 -0.01 0.01 -0.02 9 1 -0.14 0.05 -0.02 -0.17 0.06 -0.02 -0.11 0.03 0.00 10 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.01 0.00 0.00 0.02 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 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 21 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.01 0.01 -0.01 0.02 0.01 0.00 0.01 0.00 23 6 -0.04 0.01 0.02 -0.07 0.04 0.05 0.00 0.01 0.00 24 6 0.03 -0.02 0.00 -0.01 0.02 -0.01 0.03 -0.02 0.00 25 6 -0.01 -0.01 -0.03 0.00 0.00 0.02 -0.01 0.00 -0.02 26 6 0.01 0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.00 27 6 0.03 -0.01 -0.01 0.05 -0.02 -0.03 0.01 -0.01 0.00 28 1 0.23 0.07 -0.21 0.49 0.05 -0.48 0.00 0.00 0.00 29 1 -0.02 0.15 0.07 0.01 -0.10 -0.05 0.01 0.11 0.04 30 1 -0.07 -0.08 0.03 0.04 -0.06 -0.07 -0.05 -0.03 0.04 31 1 -0.19 0.04 -0.12 -0.32 0.07 -0.20 -0.09 0.03 -0.04 32 1 -0.23 0.19 -0.03 0.29 0.00 0.13 -0.21 0.16 -0.04 33 8 0.01 0.00 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 34 8 0.00 -0.01 0.00 0.00 0.01 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 0.04 0.01 0.00 -0.01 0.00 0.00 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 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.02 0.02 0.02 39 6 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 44 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 46 6 0.00 0.01 0.02 0.01 0.00 -0.01 0.01 0.02 0.00 47 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.07 -0.06 -0.03 48 6 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.02 -0.03 49 6 0.07 -0.03 -0.04 -0.02 0.01 0.02 0.00 0.01 0.02 50 6 0.04 0.02 0.00 -0.04 -0.02 0.00 0.02 -0.04 0.00 51 1 -0.04 -0.03 0.01 0.00 0.03 -0.04 -0.07 -0.10 -0.01 52 1 -0.03 0.17 0.23 0.01 -0.05 -0.06 0.11 0.10 0.07 53 1 -0.31 -0.07 0.35 0.08 0.07 -0.15 0.04 0.08 -0.10 54 1 -0.32 -0.05 0.09 0.32 0.00 -0.08 -0.22 0.22 0.00 55 1 -0.05 -0.08 0.01 0.01 -0.01 0.00 0.55 0.28 0.07 56 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 57 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 58 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 59 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.03 -0.02 -0.14 60 8 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 61 1 -0.13 -0.07 0.23 0.06 0.04 -0.15 0.01 0.01 -0.03 62 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 68 1 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 69 6 -0.03 -0.02 0.00 0.01 0.00 0.00 0.03 0.02 0.01 70 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.04 0.00 0.00 71 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 72 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.03 0.02 73 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.01 -0.02 74 1 0.24 0.20 -0.08 -0.04 -0.04 0.02 -0.23 -0.27 0.07 75 1 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.11 0.05 76 1 0.03 -0.12 -0.03 -0.01 0.03 0.00 -0.02 0.25 0.00 77 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.17 0.10 0.11 78 1 -0.07 0.04 0.04 0.01 -0.01 0.00 -0.03 0.01 0.06 79 8 0.01 -0.01 0.02 0.00 0.00 0.00 -0.02 0.01 -0.02 80 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 81 1 -0.03 -0.01 0.04 0.00 0.00 0.00 -0.06 -0.03 0.07 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.03 -0.03 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 -0.01 85 1 0.04 -0.05 -0.04 -0.01 0.01 0.01 -0.06 0.06 0.07 86 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 -0.02 0.01 0.03 184 185 186 A A A Frequencies -- 1368.0771 1374.5816 1376.9856 Red. masses -- 1.2660 1.3012 1.4692 Frc consts -- 1.3961 1.4486 1.6413 IR Inten -- 43.2233 27.7786 34.2954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.06 0.00 0.02 0.00 0.00 0.00 2 6 -0.03 0.02 -0.01 -0.06 0.02 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.02 0.03 0.00 0.07 0.00 0.00 0.00 5 6 0.01 0.00 -0.01 0.02 0.00 -0.03 0.00 0.00 0.00 6 1 -0.03 -0.01 -0.01 0.02 -0.07 -0.03 0.00 0.00 0.00 7 1 -0.05 -0.05 -0.15 -0.13 -0.15 -0.47 0.00 -0.01 -0.02 8 1 0.03 -0.03 0.05 0.09 -0.09 0.16 0.00 0.00 0.01 9 1 0.22 -0.05 -0.02 0.47 -0.03 -0.17 0.01 0.00 -0.01 10 8 0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 11 8 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 13 1 0.01 0.03 0.01 0.05 0.11 0.05 0.00 0.01 0.00 14 8 0.00 0.01 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.01 0.00 -0.05 -0.11 0.00 0.00 -0.01 16 6 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.01 -0.02 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 0.01 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.01 -0.01 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 23 6 -0.01 -0.01 0.01 -0.04 0.01 0.04 0.00 0.00 0.00 24 6 -0.03 0.03 0.01 0.03 -0.02 -0.01 0.00 0.00 0.00 25 6 0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 26 6 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 27 6 -0.01 0.01 -0.01 -0.01 0.00 -0.03 0.00 0.00 0.00 28 1 0.07 0.02 -0.05 0.28 -0.01 -0.28 0.01 0.00 -0.01 29 1 -0.02 -0.12 -0.04 0.05 0.11 0.01 0.00 0.01 0.00 30 1 0.06 0.04 -0.04 -0.07 0.12 0.11 -0.01 0.00 0.01 31 1 0.15 -0.06 0.05 0.17 -0.05 0.06 0.00 0.00 0.00 32 1 0.27 -0.19 0.06 -0.10 0.20 0.03 -0.02 0.01 0.00 33 8 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 34 8 0.00 0.01 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 0.01 0.01 -0.01 -0.01 -0.01 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 0.02 -0.03 -0.03 -0.01 0.01 0.02 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 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 46 6 0.01 -0.03 0.00 0.00 0.02 0.00 -0.01 0.00 -0.01 47 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.02 0.01 0.00 48 6 -0.03 -0.01 -0.02 0.01 0.01 0.00 0.02 0.00 0.01 49 6 0.07 0.00 -0.05 -0.02 0.00 0.02 -0.01 -0.01 0.00 50 6 -0.04 0.03 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 51 1 0.02 0.09 -0.05 -0.03 -0.06 0.02 0.06 -0.01 0.08 52 1 0.11 0.21 0.28 -0.02 -0.04 -0.06 -0.07 -0.07 -0.09 53 1 -0.26 -0.10 0.37 0.05 0.05 -0.11 -0.01 0.01 -0.03 54 1 0.31 -0.22 -0.01 -0.18 0.12 0.01 -0.03 0.00 0.01 55 1 0.33 -0.08 0.03 -0.04 0.07 0.00 -0.21 0.03 -0.02 56 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 57 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 58 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.01 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 0.04 60 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.08 -0.04 0.09 0.01 0.01 -0.01 0.00 0.00 0.00 62 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 63 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 69 6 0.02 0.01 0.00 0.00 0.00 0.00 0.04 0.02 0.00 70 6 0.03 0.00 0.00 -0.01 0.00 0.00 0.13 0.03 -0.04 71 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.01 72 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.05 0.08 -0.01 73 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 -0.04 0.02 74 1 -0.13 -0.14 0.05 0.03 0.02 -0.01 -0.36 -0.22 0.16 75 1 -0.02 0.05 0.05 0.01 -0.01 -0.01 -0.14 0.09 0.20 76 1 0.00 0.10 -0.01 0.00 0.01 0.00 0.06 -0.35 -0.06 77 1 0.11 0.05 0.07 -0.02 -0.01 -0.01 0.02 0.05 0.07 78 1 -0.04 0.02 0.04 0.02 -0.01 -0.01 -0.31 0.24 0.18 79 8 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 80 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 81 1 -0.05 -0.02 0.05 0.01 0.01 -0.01 -0.23 -0.09 0.23 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 83 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.14 -0.13 -0.01 84 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 85 1 -0.02 0.02 0.02 -0.01 0.01 0.01 0.18 -0.17 -0.20 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 87 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 88 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 89 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.09 -0.06 -0.14 187 188 189 A A A Frequencies -- 1380.3536 1387.4690 1395.2120 Red. masses -- 1.4932 1.4071 1.3263 Frc consts -- 1.6763 1.5960 1.5211 IR Inten -- 22.4249 32.6479 8.6170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.07 0.07 -0.04 0.03 -0.02 0.02 0.01 -0.01 0.00 3 6 0.09 -0.03 0.06 -0.03 0.01 -0.02 -0.01 0.00 0.00 4 6 -0.08 -0.01 -0.06 0.02 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.20 0.18 0.04 0.05 -0.02 0.00 0.01 0.00 0.00 7 1 0.08 0.13 0.48 -0.01 -0.02 -0.08 0.00 0.00 -0.01 8 1 -0.03 0.02 -0.07 0.00 0.01 0.00 0.00 0.01 -0.01 9 1 0.22 -0.30 0.36 -0.13 0.11 -0.11 -0.03 0.03 -0.02 10 8 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.15 -0.07 0.02 0.03 0.02 0.00 0.00 0.00 14 8 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.12 0.25 0.00 -0.03 -0.06 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 0.00 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 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 -0.02 0.02 0.03 0.06 0.08 -0.01 0.01 0.01 0.00 24 6 0.01 -0.02 -0.02 0.00 -0.08 -0.06 0.00 0.00 0.00 25 6 -0.02 0.01 0.01 -0.02 0.02 0.02 -0.01 0.00 0.00 26 6 0.02 -0.03 0.00 0.05 -0.04 -0.01 0.01 0.00 0.00 27 6 -0.03 0.01 -0.03 -0.02 -0.02 0.00 -0.01 0.00 0.00 28 1 0.17 -0.10 -0.21 -0.25 -0.35 0.08 -0.02 -0.04 0.00 29 1 0.13 0.07 -0.08 0.22 0.14 -0.13 0.01 -0.02 -0.03 30 1 -0.04 0.10 0.10 -0.13 0.11 0.19 -0.02 -0.01 0.02 31 1 0.21 -0.06 0.07 -0.02 0.09 0.06 0.02 -0.01 0.01 32 1 0.04 0.20 0.09 0.20 0.52 0.31 0.09 0.02 0.05 33 8 0.00 -0.01 0.02 -0.03 -0.01 0.02 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 36 1 -0.01 -0.02 -0.01 -0.06 -0.12 -0.03 0.01 0.02 0.00 37 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.05 0.05 0.07 -0.07 0.07 0.09 -0.02 0.02 0.02 39 6 0.01 -0.02 -0.01 0.01 -0.05 -0.02 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 43 1 0.00 0.01 0.01 0.01 0.03 0.03 0.00 0.00 0.00 44 1 0.00 0.01 0.01 0.00 0.04 0.02 0.00 0.00 0.00 45 1 0.01 0.01 0.00 0.04 0.04 0.02 0.00 0.01 0.00 46 6 0.00 0.01 0.00 0.01 -0.01 0.01 -0.05 0.06 -0.07 47 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.04 -0.03 48 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.04 0.06 0.05 49 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.04 -0.02 -0.03 50 6 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.01 -0.01 0.02 51 1 -0.01 -0.02 0.00 -0.04 0.05 -0.09 0.36 -0.22 0.58 52 1 0.00 -0.01 -0.01 0.05 0.04 0.06 -0.09 -0.18 -0.28 53 1 -0.01 0.00 0.01 -0.01 -0.06 0.09 -0.39 0.08 0.20 54 1 -0.01 0.00 0.00 0.19 -0.16 -0.02 0.09 0.07 -0.01 55 1 -0.02 0.02 0.00 -0.01 -0.04 0.00 0.06 0.22 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 58 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 59 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.02 0.14 60 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 61 1 0.01 0.00 -0.01 0.02 0.01 -0.03 0.00 -0.01 -0.05 62 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 64 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.00 68 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 -0.02 69 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 72 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 74 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 -0.02 75 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 0.03 76 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 0.05 -0.04 77 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.02 78 1 0.00 0.00 0.00 0.00 0.01 0.00 0.05 -0.08 0.02 79 8 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 0.02 0.01 -0.01 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 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 0.01 -0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 -0.01 0.01 0.02 190 191 192 A A A Frequencies -- 1399.7303 1404.4723 1406.1971 Red. masses -- 1.2970 1.4120 1.5961 Frc consts -- 1.4972 1.6410 1.8595 IR Inten -- 8.5006 156.6400 29.5434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.05 0.00 -0.03 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.05 -0.05 0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.04 0.17 0.05 7 1 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.04 -0.02 8 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.06 0.10 -0.14 9 1 0.00 0.00 0.00 -0.02 0.02 -0.03 -0.16 0.22 -0.26 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.07 -0.03 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 0.02 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 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 -0.01 0.01 0.01 23 6 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.03 -0.11 -0.02 24 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 -0.02 25 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.02 26 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 27 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.07 0.06 0.01 28 1 0.00 0.01 0.00 0.03 0.07 0.00 0.25 0.32 -0.06 29 1 -0.01 -0.01 0.01 0.01 0.00 0.00 0.21 0.06 -0.18 30 1 0.02 0.00 -0.02 0.02 0.00 -0.01 -0.08 -0.01 0.11 31 1 0.00 0.00 0.00 0.05 -0.03 0.02 0.48 -0.33 0.13 32 1 0.07 -0.02 0.03 0.10 0.02 0.06 -0.01 0.07 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 34 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 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 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 38 1 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.10 0.11 0.12 39 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.06 0.04 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 43 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.05 -0.06 44 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.07 -0.03 45 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.06 -0.07 -0.03 46 6 0.00 -0.04 -0.01 0.00 -0.03 -0.01 0.01 -0.01 0.01 47 6 -0.01 -0.07 -0.02 -0.01 -0.05 -0.03 0.00 0.01 0.00 48 6 -0.02 -0.01 -0.04 0.02 0.01 0.00 0.00 0.00 0.01 49 6 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 50 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 51 1 -0.04 0.08 -0.13 -0.03 0.08 -0.11 -0.04 0.03 -0.07 52 1 0.11 0.17 0.20 0.01 0.00 -0.01 0.01 -0.04 -0.04 53 1 0.05 -0.04 0.04 -0.09 -0.02 0.11 0.00 -0.01 0.02 54 1 -0.01 0.02 0.00 -0.04 0.02 0.01 0.04 -0.02 -0.01 55 1 -0.17 0.60 0.04 -0.09 0.43 0.01 -0.01 -0.04 -0.01 56 8 0.01 0.00 0.04 0.01 0.01 0.03 0.00 0.00 0.00 57 8 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 58 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 -0.02 -0.01 0.01 0.06 0.00 0.00 0.00 60 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 61 1 0.01 0.00 -0.02 0.03 0.01 -0.08 0.01 0.00 -0.06 62 6 0.01 0.02 0.01 0.01 0.02 0.01 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 67 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 68 1 0.01 -0.02 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 69 6 -0.01 0.00 -0.01 -0.02 0.03 0.02 0.01 -0.01 0.00 70 6 -0.02 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 71 6 0.05 0.04 -0.03 -0.04 -0.02 0.02 0.00 0.00 0.00 72 6 -0.07 0.01 0.01 0.05 -0.01 -0.03 -0.01 0.00 0.00 73 6 0.05 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 74 1 -0.01 0.05 0.00 0.14 0.01 -0.08 -0.03 0.00 0.02 75 1 -0.21 -0.33 0.18 0.14 0.20 -0.15 -0.01 -0.01 0.01 76 1 0.12 -0.05 -0.20 -0.15 0.03 0.20 0.01 0.00 -0.02 77 1 -0.33 0.04 -0.12 -0.08 -0.10 -0.09 0.03 0.01 0.02 78 1 0.08 -0.18 0.07 -0.15 0.43 -0.27 0.03 -0.08 0.06 79 8 0.00 0.00 -0.01 0.02 -0.01 0.02 0.00 0.00 0.00 80 8 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 81 1 0.05 0.02 -0.04 0.03 0.03 -0.07 -0.01 -0.01 0.02 82 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.12 -0.10 -0.14 -0.07 0.06 0.08 0.01 -0.01 -0.01 86 6 0.00 0.00 0.01 0.04 -0.04 -0.07 -0.01 0.01 0.02 87 8 0.00 0.00 0.00 -0.02 0.04 0.05 0.00 -0.01 -0.01 88 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 89 1 -0.01 0.01 0.02 0.23 -0.15 -0.34 -0.05 0.03 0.07 193 194 195 A A A Frequencies -- 1409.3290 1410.7290 1416.5640 Red. masses -- 1.4559 1.6061 1.3612 Frc consts -- 1.7037 1.8833 1.6093 IR Inten -- 154.3406 8.3171 1.4244 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.04 0.00 0.02 -0.02 0.00 0.01 2 6 0.01 -0.01 0.01 -0.02 0.03 -0.03 0.00 0.01 -0.01 3 6 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 4 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 6 1 0.01 0.05 0.01 0.00 -0.11 -0.02 0.02 -0.02 0.01 7 1 0.02 0.02 -0.01 -0.06 -0.04 0.01 -0.03 -0.02 -0.01 8 1 -0.02 0.03 -0.05 0.05 -0.08 0.12 0.03 -0.04 0.06 9 1 -0.03 0.08 -0.10 0.05 -0.18 0.23 -0.02 -0.06 0.09 10 8 -0.01 0.00 0.01 0.02 -0.01 -0.02 0.01 0.00 -0.01 11 8 0.00 0.01 -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 -0.02 -0.01 0.01 0.03 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.02 0.00 -0.03 -0.06 0.00 -0.02 -0.04 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 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 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.03 0.03 -0.01 -0.11 -0.08 0.00 -0.01 0.00 24 6 0.01 0.01 0.01 0.02 -0.04 -0.04 0.02 0.00 0.00 25 6 -0.02 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 0.01 26 6 0.02 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 -0.02 27 6 -0.03 -0.01 -0.01 0.05 0.03 0.05 0.01 0.01 0.02 28 1 0.02 -0.15 -0.08 0.01 0.47 0.20 -0.01 0.04 0.03 29 1 0.02 -0.04 -0.06 0.07 0.09 0.00 0.12 -0.03 -0.18 30 1 -0.03 0.01 0.04 -0.09 -0.05 0.04 -0.18 -0.08 0.14 31 1 0.15 -0.03 0.08 -0.32 -0.03 -0.22 -0.10 -0.07 -0.09 32 1 -0.14 -0.13 -0.13 0.06 0.35 0.15 -0.17 -0.08 -0.14 33 8 0.01 0.00 -0.01 -0.01 0.01 0.03 0.00 0.01 -0.01 34 8 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.02 35 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 36 1 0.04 0.07 0.02 -0.05 -0.10 -0.03 0.07 0.14 0.02 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.03 0.03 0.03 0.01 -0.02 -0.02 -0.06 0.06 0.07 39 6 0.01 -0.02 -0.02 -0.02 0.07 0.04 0.00 0.00 0.00 40 8 0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 43 1 0.00 0.02 0.02 -0.02 -0.06 -0.07 0.00 0.00 0.00 44 1 0.00 0.03 0.02 0.00 -0.08 -0.04 0.00 0.00 0.00 45 1 0.02 0.02 0.01 -0.07 -0.08 -0.03 0.00 0.00 0.00 46 6 -0.01 0.04 -0.01 0.00 0.01 0.00 -0.02 0.03 -0.05 47 6 -0.01 0.03 0.02 -0.01 0.02 0.00 0.02 -0.02 0.03 48 6 -0.02 -0.02 -0.03 0.00 0.00 0.00 -0.03 -0.03 -0.06 49 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.02 50 6 -0.01 -0.01 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 51 1 0.10 -0.13 0.22 0.03 -0.02 0.05 0.18 -0.12 0.28 52 1 0.00 0.12 0.17 -0.01 -0.01 -0.01 0.10 0.24 0.32 53 1 0.17 0.01 -0.16 0.02 0.01 -0.03 0.18 -0.01 -0.14 54 1 0.09 0.00 -0.02 0.14 -0.06 -0.02 0.28 -0.04 -0.05 55 1 0.20 -0.29 0.02 0.11 -0.16 0.00 -0.09 0.14 0.04 56 8 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.01 -0.01 0.00 57 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 59 1 0.02 -0.01 -0.09 0.00 0.00 -0.02 0.01 -0.01 -0.07 60 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 61 1 -0.04 -0.01 0.11 0.00 0.00 -0.03 -0.04 -0.01 0.09 62 6 -0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.01 0.02 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 67 1 0.00 0.02 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 68 1 -0.01 0.03 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 69 6 -0.02 0.03 0.02 -0.01 0.01 0.01 0.01 -0.01 -0.01 70 6 -0.02 -0.04 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 71 6 0.04 0.04 -0.03 0.02 0.02 -0.02 -0.04 -0.03 0.03 72 6 -0.05 -0.01 0.03 -0.03 -0.01 0.02 0.04 0.01 -0.04 73 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.02 0.02 0.03 74 1 0.10 0.01 -0.06 0.05 0.00 -0.03 -0.06 0.02 0.03 75 1 -0.17 -0.26 0.14 -0.10 -0.14 0.09 0.14 0.18 -0.13 76 1 0.11 0.05 -0.16 0.07 0.04 -0.10 -0.13 -0.10 0.17 77 1 -0.05 0.09 0.02 0.02 0.07 0.04 -0.22 -0.16 -0.15 78 1 -0.06 0.23 -0.20 -0.02 0.07 -0.07 0.00 -0.02 0.03 79 8 0.02 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 80 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 81 1 0.09 0.05 -0.12 0.04 0.02 -0.05 -0.04 -0.02 0.04 82 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 83 1 0.05 0.05 0.00 0.03 0.03 0.00 -0.03 -0.03 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 -0.04 -0.06 0.03 -0.02 -0.03 -0.02 0.03 0.02 86 6 0.04 -0.04 -0.07 0.02 -0.02 -0.03 -0.01 0.01 0.02 87 8 -0.02 0.03 0.05 -0.01 0.01 0.02 0.00 -0.01 -0.01 88 8 -0.02 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 89 1 0.21 -0.13 -0.31 0.08 -0.05 -0.12 -0.05 0.03 0.08 196 197 198 A A A Frequencies -- 1417.4694 1421.6743 1430.1948 Red. masses -- 1.3969 1.4048 1.4459 Frc consts -- 1.6537 1.6729 1.7425 IR Inten -- 23.3522 43.0803 73.0779 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.04 -0.01 0.04 0.01 0.00 0.00 2 6 0.00 -0.01 0.01 -0.02 -0.01 0.03 -0.01 0.00 0.01 3 6 0.01 0.00 -0.01 -0.03 -0.03 0.00 0.01 0.00 0.00 4 6 -0.02 0.00 -0.01 -0.09 -0.05 0.08 -0.01 0.00 0.00 5 6 0.00 -0.01 0.01 0.03 0.01 -0.04 0.00 0.00 0.00 6 1 -0.04 0.02 -0.02 0.29 0.48 0.24 -0.03 0.00 -0.01 7 1 0.04 0.03 0.03 0.29 0.13 -0.27 0.02 0.01 0.01 8 1 -0.04 0.06 -0.09 0.05 -0.01 0.00 -0.01 0.02 -0.03 9 1 0.03 0.08 -0.12 0.10 0.08 -0.16 0.05 0.02 -0.06 10 8 -0.02 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 0.00 13 1 0.00 0.01 0.01 -0.17 -0.35 -0.17 0.01 0.02 0.01 14 8 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 15 1 0.00 0.03 0.05 -0.01 0.15 0.28 0.00 0.01 0.02 16 6 0.00 -0.01 0.01 -0.01 0.03 -0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.01 -0.04 -0.01 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.02 -0.01 -0.03 0.00 0.00 0.00 22 1 -0.01 0.01 0.01 0.02 -0.05 -0.02 0.00 0.00 0.00 23 6 0.00 -0.03 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 24 6 -0.03 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 25 6 0.08 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 26 6 -0.08 0.00 0.02 0.00 0.01 0.01 -0.01 0.00 0.00 27 6 -0.01 0.00 -0.01 0.03 -0.02 0.01 0.00 0.00 0.00 28 1 0.04 0.09 0.00 -0.07 0.04 0.07 0.00 0.01 0.00 29 1 -0.17 0.05 0.25 -0.01 0.00 0.01 -0.02 0.04 0.05 30 1 0.25 0.13 -0.19 0.04 -0.13 -0.07 0.00 0.03 0.00 31 1 0.15 0.06 0.12 -0.19 0.07 -0.07 -0.01 0.01 0.00 32 1 0.28 0.24 0.26 0.00 0.04 0.02 -0.13 0.04 -0.05 33 8 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 35 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.13 -0.24 -0.04 0.00 0.00 0.00 -0.02 -0.04 -0.01 37 8 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 0.09 -0.11 -0.12 -0.02 0.04 0.02 0.02 -0.03 -0.03 39 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.02 0.05 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 47 6 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.02 0.00 0.00 49 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 50 6 0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 51 1 0.11 -0.16 0.26 0.00 0.00 0.01 0.00 0.02 -0.02 52 1 0.05 0.18 0.24 0.00 0.00 0.01 -0.06 0.02 0.04 53 1 0.17 -0.02 -0.12 0.00 0.00 0.00 0.00 0.03 -0.05 54 1 -0.08 0.11 0.00 0.02 -0.01 0.00 0.12 -0.07 -0.02 55 1 0.00 -0.04 0.03 0.00 0.00 0.00 -0.03 0.04 0.00 56 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.01 -0.01 -0.07 0.00 0.00 0.00 -0.01 0.01 0.06 60 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.07 -0.03 0.16 0.00 0.00 0.00 0.00 0.00 0.00 62 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 67 1 0.00 0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 68 1 -0.02 0.04 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 69 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 70 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.06 0.02 71 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.05 -0.11 -0.07 72 6 0.02 0.01 -0.02 0.00 0.00 0.00 -0.01 0.04 0.00 73 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 74 1 -0.03 0.01 0.02 0.00 0.00 0.00 0.04 -0.01 -0.02 75 1 0.06 0.07 -0.05 0.00 0.00 0.00 0.04 0.51 0.23 76 1 -0.04 -0.07 0.07 0.00 0.00 0.00 -0.04 -0.10 0.06 77 1 -0.11 -0.07 -0.07 0.00 0.00 0.00 0.09 0.04 0.05 78 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.20 -0.42 0.21 79 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 80 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 81 1 -0.02 -0.01 0.02 0.00 0.00 0.00 0.09 0.01 -0.04 82 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.01 83 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.29 0.31 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 0.01 0.01 0.00 0.00 0.00 0.06 -0.05 -0.06 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.04 87 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 88 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 89 1 -0.02 0.01 0.03 0.00 0.00 0.00 0.15 -0.09 -0.22 199 200 201 A A A Frequencies -- 1431.1444 1436.4055 1437.0744 Red. masses -- 1.3544 1.3989 1.3958 Frc consts -- 1.6344 1.7006 1.6983 IR Inten -- 9.1415 57.6285 17.8926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 0.01 0.00 -0.01 0.07 0.00 -0.03 2 6 0.03 0.01 -0.02 -0.01 0.00 0.01 -0.06 -0.01 0.03 3 6 -0.04 -0.01 0.01 0.01 0.00 0.00 0.06 0.01 -0.02 4 6 0.04 0.01 0.01 -0.01 0.00 0.00 -0.05 -0.01 -0.01 5 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 6 1 0.12 0.02 0.07 -0.04 -0.01 -0.02 -0.18 -0.04 -0.11 7 1 -0.06 -0.05 -0.04 0.02 0.01 0.01 0.07 0.07 0.05 8 1 0.06 -0.09 0.13 -0.02 0.03 -0.04 -0.07 0.12 -0.16 9 1 -0.23 -0.09 0.24 0.09 0.03 -0.08 0.40 0.11 -0.35 10 8 0.02 0.00 -0.02 0.00 0.00 0.01 -0.02 0.01 0.03 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 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 13 1 -0.04 -0.08 -0.04 0.02 0.03 0.01 0.07 0.14 0.06 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 15 1 0.00 -0.05 -0.09 0.00 0.01 0.03 0.00 0.06 0.12 16 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.01 22 1 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.02 0.03 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 24 6 -0.06 0.03 -0.01 0.00 0.00 0.00 -0.03 0.02 -0.01 25 6 -0.03 0.00 0.02 -0.01 0.00 0.00 -0.04 0.01 0.01 26 6 0.04 0.00 0.01 0.00 0.00 -0.01 0.03 0.01 -0.05 27 6 -0.02 0.01 0.00 0.01 0.00 0.01 0.04 -0.01 0.03 28 1 0.00 -0.03 -0.02 -0.02 0.01 0.02 -0.09 0.04 0.09 29 1 0.10 -0.11 -0.17 0.01 -0.02 -0.03 0.06 -0.10 -0.15 30 1 0.00 -0.11 0.00 -0.05 0.00 0.04 -0.26 -0.01 0.18 31 1 0.06 -0.05 0.01 -0.06 0.00 -0.03 -0.29 0.01 -0.16 32 1 0.49 -0.15 0.18 0.03 -0.01 0.01 0.25 -0.10 0.08 33 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.02 35 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 36 1 0.06 0.13 0.03 0.02 0.03 0.01 0.09 0.16 0.04 37 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 38 1 -0.10 0.12 0.12 0.01 -0.02 -0.02 0.05 -0.07 -0.06 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 47 6 0.01 0.01 0.01 0.03 0.00 0.01 0.00 0.01 0.00 48 6 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 49 6 -0.02 0.03 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 50 6 0.07 -0.03 0.01 0.00 0.00 0.00 0.04 -0.02 0.01 51 1 -0.03 -0.09 0.06 0.02 -0.02 0.04 -0.02 -0.03 0.02 52 1 0.06 0.04 0.06 0.02 0.03 0.05 0.06 0.00 0.00 53 1 0.09 -0.10 0.08 0.02 -0.01 0.00 0.04 -0.07 0.08 54 1 -0.43 0.23 0.06 -0.01 0.02 0.00 -0.22 0.12 0.03 55 1 -0.01 -0.08 0.00 -0.18 0.08 0.00 0.03 -0.06 0.00 56 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.01 -0.01 -0.04 0.00 0.01 0.02 0.01 -0.01 -0.05 60 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 61 1 0.00 0.00 0.02 0.00 0.00 0.01 0.02 0.01 -0.04 62 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 67 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 68 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 69 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.00 0.00 0.01 70 6 -0.01 0.01 0.01 -0.01 -0.08 0.04 0.00 0.02 -0.01 71 6 0.02 -0.03 -0.02 0.03 -0.05 -0.08 0.00 0.01 0.01 72 6 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 73 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.05 -0.01 0.01 0.01 0.00 0.00 75 1 0.00 0.13 0.07 -0.09 0.27 0.25 0.02 -0.04 -0.04 76 1 0.00 -0.03 0.01 0.01 0.03 -0.01 0.00 -0.01 0.00 77 1 0.04 0.02 0.03 0.11 0.15 0.12 -0.01 -0.03 -0.02 78 1 0.04 -0.09 0.04 -0.23 0.49 -0.26 0.05 -0.10 0.06 79 8 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 80 8 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 81 1 0.03 0.00 -0.02 0.18 0.08 -0.20 -0.03 -0.02 0.04 82 8 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 83 1 0.08 0.08 0.00 0.20 0.21 0.00 -0.03 -0.03 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 -0.01 -0.02 0.04 -0.03 -0.04 0.00 0.00 0.00 86 6 0.01 -0.01 -0.01 -0.03 0.03 0.06 0.01 -0.01 -0.01 87 8 0.00 0.00 0.01 0.02 -0.03 -0.04 0.00 0.01 0.01 88 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 89 1 0.03 -0.02 -0.05 -0.21 0.13 0.32 0.05 -0.03 -0.07 202 203 204 A A A Frequencies -- 1441.8157 1448.0818 1449.8461 Red. masses -- 1.2783 1.5111 1.4321 Frc consts -- 1.5657 1.8670 1.7736 IR Inten -- 25.7643 27.8012 41.1878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.02 -0.05 -0.03 -0.01 0.03 2 6 0.00 0.00 0.00 -0.05 0.02 0.01 0.03 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.01 -0.08 0.03 0.01 0.05 -0.02 4 6 0.00 0.00 0.00 0.09 0.05 -0.04 -0.06 -0.03 0.02 5 6 0.00 0.00 0.00 -0.02 -0.01 0.03 0.02 0.01 -0.02 6 1 0.00 0.00 0.00 -0.09 0.37 0.14 0.05 -0.27 -0.10 7 1 0.01 0.00 0.00 -0.31 -0.17 0.09 0.20 0.11 -0.05 8 1 0.00 0.00 0.00 -0.04 0.01 -0.01 0.02 -0.01 0.01 9 1 0.00 0.00 0.00 0.21 0.04 -0.13 -0.13 -0.03 0.09 10 8 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 -0.01 11 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.02 -0.02 -0.01 -0.02 0.01 13 1 0.00 0.00 0.00 -0.09 -0.22 -0.10 0.07 0.17 0.07 14 8 0.00 0.00 0.00 -0.02 0.00 0.02 0.01 0.00 -0.01 15 1 0.00 0.00 0.01 0.00 -0.13 -0.24 0.00 0.08 0.15 16 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.02 0.03 0.00 -0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 -0.03 0.03 0.02 0.01 -0.02 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 24 6 -0.01 0.01 0.00 0.02 -0.03 -0.01 0.03 -0.03 -0.01 25 6 -0.01 -0.01 0.01 0.01 0.05 -0.02 0.01 0.05 -0.02 26 6 0.01 0.00 -0.01 -0.02 0.01 0.04 -0.02 -0.01 0.01 27 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.02 0.01 -0.01 28 1 -0.01 0.00 0.01 -0.01 0.03 0.02 0.03 0.00 -0.03 29 1 0.05 0.04 -0.02 -0.19 -0.23 -0.02 -0.22 -0.24 0.00 30 1 -0.03 0.01 0.03 0.17 -0.16 -0.17 0.04 0.06 -0.02 31 1 -0.01 -0.01 -0.01 -0.08 0.09 0.00 0.11 -0.01 0.06 32 1 0.06 -0.04 0.01 -0.12 0.19 0.01 -0.16 0.16 -0.02 33 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 35 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.01 -0.02 0.01 36 1 -0.01 -0.02 0.00 0.10 0.18 0.04 0.10 0.19 0.04 37 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 38 1 0.00 -0.01 -0.01 -0.10 0.13 0.12 0.02 -0.03 -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 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 46 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.02 47 6 0.05 -0.02 0.02 0.02 0.00 0.01 0.04 0.01 0.01 48 6 0.06 -0.03 -0.03 -0.03 -0.01 0.00 -0.08 -0.01 0.00 49 6 -0.02 -0.02 0.01 -0.01 0.03 -0.01 -0.01 0.06 -0.02 50 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 51 1 0.03 -0.05 0.06 0.04 -0.01 0.04 0.07 0.00 0.09 52 1 -0.20 0.17 0.26 0.13 0.00 0.01 0.30 -0.02 -0.04 53 1 0.05 0.04 -0.14 0.04 -0.09 0.12 0.06 -0.16 0.23 54 1 0.02 -0.02 -0.01 0.05 0.00 0.00 0.06 0.03 0.00 55 1 -0.36 0.21 0.00 -0.13 0.01 -0.01 -0.25 0.02 -0.01 56 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 57 8 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.02 58 8 -0.02 0.01 -0.02 0.01 0.00 0.01 0.02 -0.01 0.02 59 1 -0.06 0.05 0.32 0.02 -0.01 -0.09 0.06 -0.03 -0.25 60 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 61 1 -0.04 -0.02 0.11 0.07 0.03 -0.16 0.11 0.05 -0.28 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 67 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.02 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 69 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 70 6 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 71 6 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.01 0.00 72 6 0.01 -0.03 0.03 0.00 0.00 0.01 0.00 -0.01 0.01 73 6 -0.08 -0.01 -0.02 -0.02 0.00 0.00 -0.03 0.00 -0.01 74 1 0.05 -0.03 -0.01 0.01 -0.01 0.00 0.02 -0.01 -0.01 75 1 0.00 -0.15 -0.06 0.00 -0.02 -0.01 0.00 -0.03 -0.01 76 1 0.04 0.22 -0.05 0.00 0.04 -0.01 0.01 0.07 -0.01 77 1 0.53 0.13 0.26 0.12 0.03 0.06 0.21 0.05 0.10 78 1 0.07 -0.07 0.01 0.02 -0.02 0.00 0.04 -0.04 0.00 79 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.09 -0.03 0.09 -0.02 -0.01 0.02 -0.04 -0.01 0.04 82 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.06 -0.06 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 84 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.07 0.07 0.08 -0.01 0.01 0.01 -0.02 0.03 0.02 86 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 87 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.04 -0.02 -0.06 0.02 -0.01 -0.03 0.03 -0.02 -0.05 205 206 207 A A A Frequencies -- 1454.1394 1459.3852 1468.5109 Red. masses -- 1.3926 1.4662 1.2263 Frc consts -- 1.7349 1.8398 1.5582 IR Inten -- 67.9419 24.2212 61.1242 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 3 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.03 0.04 -0.01 4 6 0.02 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.02 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.11 0.05 0.00 0.00 0.00 -0.07 -0.20 -0.11 7 1 -0.07 -0.04 0.01 0.00 0.00 0.00 0.09 0.05 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 9 1 0.02 0.01 -0.01 -0.01 0.00 0.00 0.14 -0.01 -0.07 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 -0.01 0.00 -0.01 12 8 0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.01 13 1 -0.04 -0.08 -0.04 0.00 0.00 0.00 0.12 0.20 0.10 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 0.03 0.06 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 0.01 22 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 24 6 -0.01 0.04 0.03 -0.02 -0.01 -0.02 0.00 0.00 0.00 25 6 0.00 -0.09 0.02 -0.01 0.04 0.00 0.00 -0.02 0.00 26 6 0.02 0.01 -0.02 0.00 -0.01 0.00 0.03 0.02 0.08 27 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 28 1 0.00 -0.02 -0.01 -0.02 0.01 0.02 -0.03 0.02 0.04 29 1 0.28 0.44 0.12 -0.08 -0.21 -0.09 0.14 0.13 -0.01 30 1 -0.08 0.03 0.06 -0.01 0.00 0.01 0.29 -0.40 -0.27 31 1 -0.05 -0.02 -0.05 0.01 0.00 0.01 -0.05 0.06 0.02 32 1 0.01 -0.24 -0.08 0.14 0.07 0.10 0.00 -0.02 -0.01 33 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 34 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 35 8 -0.01 0.04 -0.02 0.01 -0.02 0.01 -0.01 0.01 -0.01 36 1 -0.19 -0.37 -0.09 0.08 0.17 0.05 -0.06 -0.11 -0.03 37 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.06 38 1 0.04 -0.05 -0.05 0.00 0.00 0.01 -0.33 0.41 0.40 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 46 6 -0.01 0.01 -0.02 0.01 -0.02 0.01 0.00 0.00 0.00 47 6 0.04 0.00 0.01 0.02 -0.02 -0.01 0.00 0.00 0.00 48 6 -0.10 0.02 0.00 -0.08 0.06 0.01 0.00 0.00 0.00 49 6 0.03 0.02 -0.01 0.08 -0.10 0.03 0.01 -0.01 0.00 50 6 -0.01 -0.01 0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 51 1 0.07 0.02 0.06 -0.04 0.02 -0.08 0.00 0.00 0.00 52 1 0.29 -0.07 -0.13 0.04 -0.11 -0.24 0.00 0.00 -0.01 53 1 0.00 -0.05 0.11 -0.11 0.26 -0.29 0.00 0.02 -0.02 54 1 0.05 0.05 -0.01 0.03 -0.03 -0.03 0.02 -0.01 -0.01 55 1 -0.22 0.04 -0.01 -0.16 0.11 -0.01 -0.01 0.01 0.00 56 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 57 8 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 58 8 0.02 -0.01 0.03 0.02 -0.01 0.03 0.00 0.00 0.00 59 1 0.08 -0.04 -0.37 0.08 -0.04 -0.36 0.00 0.00 -0.02 60 8 0.00 -0.01 0.00 -0.01 0.04 -0.02 0.00 0.00 0.00 61 1 0.02 0.01 -0.06 -0.24 -0.11 0.56 -0.02 -0.01 0.04 62 6 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 63 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 66 1 0.02 0.00 0.02 -0.01 -0.03 -0.02 0.02 -0.01 0.01 67 1 0.00 0.01 0.03 0.00 -0.03 -0.02 0.00 -0.01 0.01 68 1 -0.01 0.02 -0.01 0.01 -0.04 0.03 0.00 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 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 73 6 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 74 1 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 75 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 76 1 0.03 0.03 -0.02 -0.02 0.06 0.01 0.01 -0.01 -0.01 77 1 0.15 0.04 0.07 0.08 0.02 0.03 0.00 0.00 0.00 78 1 0.04 -0.02 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 79 8 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 -0.03 -0.01 0.03 -0.02 -0.01 0.02 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 0.03 0.03 0.01 0.00 -0.01 -0.01 0.01 0.01 86 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 87 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 0.03 -0.02 -0.04 0.02 -0.01 -0.03 0.00 0.00 0.00 208 209 210 A A A Frequencies -- 1481.2347 1490.4292 1493.0696 Red. masses -- 1.1824 1.2762 1.2386 Frc consts -- 1.5285 1.6703 1.6268 IR Inten -- 57.4687 119.4562 18.8888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 -0.01 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 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 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 -0.01 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 -0.02 -0.03 -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 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 47 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 -0.03 52 1 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 53 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.02 -0.02 54 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 55 1 -0.02 -0.04 -0.01 -0.04 0.02 0.00 0.00 0.02 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.01 0.01 0.00 0.00 -0.02 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 1 0.01 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 0.02 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 65 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.09 0.01 66 1 -0.02 0.06 0.01 0.00 0.03 0.01 -0.10 0.54 0.14 67 1 0.01 0.06 -0.01 0.00 0.02 0.00 0.06 0.49 0.00 68 1 -0.02 0.05 -0.03 0.00 0.03 -0.02 -0.09 0.52 -0.36 69 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 70 6 0.00 0.00 -0.01 0.04 -0.05 -0.10 0.00 0.00 0.01 71 6 -0.01 0.00 0.01 -0.03 0.01 0.03 0.00 0.00 0.00 72 6 -0.02 -0.05 -0.07 0.01 0.00 0.01 0.00 0.00 0.01 73 6 -0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 74 1 0.03 -0.01 -0.02 -0.02 -0.03 0.01 0.00 0.00 0.00 75 1 -0.04 -0.06 0.02 0.04 -0.03 -0.10 0.00 0.01 0.01 76 1 -0.41 0.45 0.28 0.05 -0.04 -0.02 0.04 -0.04 -0.02 77 1 0.05 -0.03 -0.01 0.06 0.02 0.03 -0.01 0.00 0.00 78 1 -0.05 -0.05 0.07 -0.44 -0.21 0.43 0.03 0.01 -0.03 79 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 80 8 0.00 0.00 0.01 -0.01 0.03 0.06 0.00 0.00 0.00 81 1 0.06 0.02 -0.05 0.51 0.18 -0.46 -0.03 -0.01 0.03 82 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 83 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 84 8 0.02 0.02 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 85 1 0.42 -0.38 -0.41 -0.08 0.07 0.09 -0.04 0.04 0.03 86 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 0.02 -0.01 -0.04 0.00 0.00 0.00 211 212 213 A A A Frequencies -- 1494.5362 1501.9677 1514.2073 Red. masses -- 1.2569 1.1644 1.0481 Frc consts -- 1.6542 1.5477 1.4158 IR Inten -- 12.2819 1.6333 8.2171 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 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.02 0.01 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 -0.01 0.00 0.01 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 0.01 0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.02 -0.04 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.01 0.04 -0.04 -0.07 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.04 0.06 0.28 0.57 0.01 -0.01 0.02 21 1 0.00 -0.01 -0.01 -0.12 0.14 0.32 0.01 -0.01 -0.02 22 1 0.04 -0.01 -0.02 -0.53 0.26 0.29 -0.01 -0.02 0.01 23 6 -0.01 -0.03 -0.01 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 0.01 0.05 0.01 0.00 0.00 0.00 0.00 0.01 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 0.00 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 0.01 0.02 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 0.01 0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.01 -0.04 -0.04 0.00 0.00 0.00 -0.01 0.01 -0.01 41 8 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.02 -0.08 -0.05 0.00 -0.01 0.00 -0.03 0.03 -0.04 43 1 0.06 0.35 0.38 -0.02 0.02 0.02 0.23 -0.30 -0.30 44 1 -0.02 0.45 0.26 -0.01 0.01 0.03 -0.15 0.23 0.39 45 1 0.41 0.49 0.12 0.03 0.04 0.01 0.35 -0.42 0.49 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 0.00 214 215 216 A A A Frequencies -- 1514.3049 1517.8381 1520.9475 Red. masses -- 1.0469 1.0669 1.0466 Frc consts -- 1.4144 1.4482 1.4264 IR Inten -- 3.2730 21.9471 9.1901 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 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.01 0.01 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 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.03 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 -0.02 -0.05 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.11 0.10 -0.35 0.00 0.02 0.03 21 1 0.00 0.00 0.00 0.07 0.21 0.55 -0.02 0.00 -0.02 22 1 0.00 0.00 0.00 0.32 0.59 -0.18 -0.03 -0.03 0.02 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 -0.01 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 0.00 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.02 43 1 0.00 0.00 0.00 0.04 -0.02 -0.01 0.66 -0.01 0.13 44 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.29 0.44 -0.42 45 1 0.00 0.00 0.00 0.00 -0.03 0.02 -0.19 -0.21 -0.05 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.36 0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.08 -0.48 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.59 0.12 -0.28 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.01 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 0.00 217 218 219 A A A Frequencies -- 1528.4604 1529.2080 1698.0852 Red. masses -- 1.0550 1.0483 7.8043 Frc consts -- 1.4521 1.4443 13.2588 IR Inten -- 13.1986 7.3498 68.7817 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 0.37 -0.26 0.32 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.31 0.26 -0.36 6 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.05 0.04 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.11 0.21 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.07 -0.26 0.45 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.07 -0.10 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.02 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.07 16 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.08 17 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 19 6 -0.05 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.17 -0.59 0.22 -0.01 0.03 -0.01 -0.01 0.05 0.00 21 1 0.70 -0.01 0.05 -0.03 0.00 0.00 -0.04 0.02 0.03 22 1 -0.11 0.24 0.05 0.01 -0.01 0.00 0.00 0.01 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 0.01 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 -0.01 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 -0.01 -0.02 -0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 31 1 0.02 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.01 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 0.02 0.04 0.01 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 -0.02 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 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.01 0.00 -0.06 0.00 0.00 0.00 66 1 0.02 -0.01 0.01 0.46 -0.22 0.21 0.00 0.00 0.00 67 1 -0.01 0.00 0.03 -0.15 0.00 0.71 0.00 0.00 0.00 68 1 -0.02 0.01 0.00 -0.36 0.20 -0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 -0.01 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 0.00 220 221 222 A A A Frequencies -- 1804.5361 1818.1391 1824.4404 Red. masses -- 11.6117 11.4694 12.6434 Frc consts -- 22.2780 22.3380 24.7955 IR Inten -- 362.7162 186.7053 222.6860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.02 2 6 0.01 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 -0.01 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 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 0.02 0.01 -0.02 8 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.04 -0.04 9 1 -0.04 0.03 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 0.01 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 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -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 0.02 16 6 0.07 -0.04 -0.07 0.00 0.00 0.00 0.52 -0.35 -0.51 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.03 18 8 -0.04 0.03 0.04 0.00 0.00 0.00 -0.34 0.22 0.34 19 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.01 20 1 0.00 0.00 0.05 0.00 0.00 0.00 -0.01 -0.08 -0.06 21 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 -0.08 22 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.09 -0.09 -0.05 23 6 -0.05 -0.03 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.01 -0.01 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 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 32 1 0.00 0.01 0.00 -0.07 -0.02 -0.03 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 -0.01 0.00 0.02 0.03 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 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 39 6 0.68 0.27 -0.26 -0.01 -0.01 0.00 -0.10 -0.04 0.04 40 8 -0.05 0.00 0.04 0.00 0.00 0.00 0.01 0.00 -0.01 41 8 -0.43 -0.17 0.16 0.01 0.00 0.00 0.06 0.02 -0.02 42 6 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 -0.09 -0.14 0.00 0.00 0.00 0.00 0.01 0.02 44 1 0.05 -0.14 -0.09 0.00 0.00 0.00 -0.01 0.02 0.01 45 1 -0.15 -0.19 -0.05 0.00 0.00 0.00 0.02 0.03 0.01 46 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.02 -0.10 0.11 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 54 1 0.00 0.00 0.00 -0.03 -0.02 0.03 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 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 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 62 6 0.00 -0.01 0.01 0.22 -0.19 0.72 0.00 0.00 -0.01 63 8 0.00 0.00 0.00 -0.02 -0.01 -0.06 0.00 0.00 0.00 64 8 0.00 0.00 -0.01 -0.14 0.12 -0.46 0.00 0.00 0.01 65 6 0.00 0.00 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 66 1 0.00 0.00 0.00 -0.01 0.14 0.08 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.03 0.15 0.05 0.00 0.00 0.00 68 1 0.00 0.00 0.00 -0.05 0.20 -0.11 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 76 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 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 0.00 0.01 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 -0.01 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 0.02 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 0.01 0.00 0.00 0.00 223 224 225 A A A Frequencies -- 1860.8544 3008.0581 3025.1604 Red. masses -- 10.0688 1.0810 1.0844 Frc consts -- 20.5426 5.7628 5.8469 IR Inten -- 263.9248 10.2759 42.3495 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 0.04 -0.07 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.87 -0.08 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 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 -0.05 0.03 -0.05 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 0.65 -0.34 0.67 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 -0.04 0.02 -0.05 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.03 0.01 -0.05 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 -0.01 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.50 0.52 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 87 8 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 -0.30 -0.32 0.07 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.23 0.18 0.40 0.00 0.00 0.00 0.00 0.00 0.00 226 227 228 A A A Frequencies -- 3033.4375 3046.7812 3048.6384 Red. masses -- 1.0840 1.0854 1.0845 Frc consts -- 5.8772 5.9362 5.9388 IR Inten -- 25.7515 18.1064 37.1826 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 0.01 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.06 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 0.01 0.00 0.01 0.04 -0.02 0.04 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.05 -0.08 30 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.59 -0.28 0.74 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.03 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 0.01 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 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 -0.07 0.05 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 -0.01 0.77 -0.56 0.00 -0.02 0.01 53 1 0.00 0.00 0.00 -0.12 -0.20 -0.15 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 55 1 0.00 0.00 -0.01 -0.01 -0.01 0.09 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 6 -0.06 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 1 0.78 -0.23 0.53 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.10 -0.02 -0.08 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 0.00 78 1 -0.10 -0.09 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 79 8 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 -0.01 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 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 -- 3061.7376 3065.5414 3075.0590 Red. masses -- 1.0873 1.0857 1.0867 Frc consts -- 6.0052 6.0116 6.0545 IR Inten -- 33.1691 6.0441 3.9723 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 -0.01 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 0.00 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 -0.02 0.01 -0.02 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 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 -0.04 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.01 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 0.01 -0.01 -0.01 52 1 -0.01 0.23 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.42 0.69 0.50 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.02 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 -0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 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 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.02 -0.01 0.03 -0.01 0.01 -0.02 70 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.04 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.01 0.03 73 6 0.00 0.00 0.00 0.03 0.03 -0.06 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.20 0.11 -0.36 0.14 -0.07 0.24 75 1 0.00 0.00 0.00 -0.03 0.01 -0.02 0.05 -0.01 0.03 76 1 0.01 0.00 0.01 -0.13 -0.02 -0.11 -0.44 -0.07 -0.38 77 1 0.00 0.00 0.00 -0.28 -0.36 0.75 -0.02 -0.02 0.04 78 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.41 0.41 0.48 79 8 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 -0.01 -0.01 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 0.01 0.00 0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 0.00 232 233 234 A A A Frequencies -- 3075.3687 3077.8796 3079.4140 Red. masses -- 1.0853 1.0861 1.0342 Frc consts -- 6.0479 6.0624 5.7784 IR Inten -- 23.8508 41.0106 21.6007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.07 -0.05 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 0.02 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.02 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 0.25 0.79 0.55 0.00 0.00 0.00 0.01 0.03 0.02 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 -0.03 -0.04 20 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.38 -0.10 0.06 21 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.02 0.45 -0.21 22 1 -0.02 0.00 -0.03 0.00 0.00 0.00 0.40 -0.03 0.65 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 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.02 -0.01 0.03 0.00 0.00 0.00 70 6 0.00 0.00 0.00 -0.03 -0.03 -0.03 0.00 0.00 0.00 71 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 72 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.00 0.00 0.00 73 6 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 -0.22 0.12 -0.38 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.15 -0.05 0.10 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.45 0.07 0.39 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.02 0.03 -0.06 0.00 0.00 0.00 78 1 0.01 0.01 0.01 0.34 0.34 0.40 0.00 0.00 0.00 79 8 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 -0.01 -0.01 0.00 0.00 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 0.01 0.01 0.00 0.00 0.00 0.00 235 236 237 A A A Frequencies -- 3080.6658 3082.7574 3083.7144 Red. masses -- 1.0297 1.0836 1.0857 Frc consts -- 5.7579 6.0674 6.0830 IR Inten -- 29.7085 4.3497 40.5550 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.00 0.03 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 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.07 0.45 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.55 -0.15 0.25 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.28 0.13 0.31 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.06 0.03 0.05 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.68 -0.39 -0.60 -0.03 0.02 0.03 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.01 0.01 0.09 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 67 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 69 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.05 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.03 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 74 1 0.00 0.00 0.01 0.02 -0.01 0.03 0.35 -0.19 0.60 75 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.02 0.04 76 1 0.00 0.00 0.00 0.02 0.00 0.02 0.38 0.06 0.33 77 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.14 -0.18 0.39 78 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.04 0.04 0.05 79 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 -0.01 0.00 -0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 0.00 238 239 240 A A A Frequencies -- 3086.5777 3106.6042 3116.8367 Red. masses -- 1.0284 1.0863 1.0875 Frc consts -- 5.7723 6.1769 6.2243 IR Inten -- 26.4249 16.6642 17.1189 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 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.05 0.03 -0.05 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.01 0.00 -0.01 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 -0.01 0.00 -0.01 0.59 -0.40 0.65 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.07 -0.03 0.09 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.10 0.09 -0.19 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 -0.01 0.01 -0.01 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.08 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.05 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.10 0.98 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.35 -0.16 0.51 0.00 0.00 0.01 0.00 0.00 0.00 67 1 0.58 -0.05 0.12 0.01 0.00 0.00 0.00 0.00 0.00 68 1 -0.12 -0.26 -0.40 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 76 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 77 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.05 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 79 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 -- 3125.5420 3134.0224 3136.4436 Red. masses -- 1.0886 1.0874 1.0875 Frc consts -- 6.2659 6.2927 6.3031 IR Inten -- 7.8920 6.5012 8.4478 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 0.02 0.02 -0.08 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 -0.01 -0.27 -0.25 0.92 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 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 0.01 0.04 0.03 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 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 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.03 0.03 -0.07 0.01 0.01 -0.02 0.00 0.00 0.00 25 6 -0.01 0.01 -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 0.00 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 0.14 -0.10 0.15 0.03 -0.02 0.03 0.00 0.00 0.00 30 1 0.01 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 32 1 -0.38 -0.34 0.76 -0.12 -0.11 0.26 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 50 6 0.01 0.00 0.03 -0.02 -0.01 -0.08 0.00 0.00 0.00 51 1 0.02 -0.01 -0.02 -0.06 0.03 0.05 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 -0.02 -0.02 0.04 0.06 0.04 0.00 0.00 0.00 54 1 -0.06 -0.05 -0.30 0.17 0.17 0.91 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 -- 3155.9474 3157.8110 3160.8647 Red. masses -- 1.0857 1.1079 1.1033 Frc consts -- 6.3714 6.5092 6.4945 IR Inten -- 5.1272 16.0284 24.8193 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 0.00 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 -0.01 -0.01 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 0.04 -0.05 0.06 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 -0.08 0.06 21 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.06 0.69 -0.31 22 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.31 0.02 -0.51 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 0.04 0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.03 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.47 -0.45 0.75 -0.01 -0.01 0.02 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 -0.04 0.05 -0.07 0.00 0.00 0.00 43 1 0.00 0.01 -0.01 -0.09 -0.48 0.50 0.00 0.01 -0.01 44 1 -0.02 0.00 -0.01 0.63 -0.16 0.27 -0.01 0.00 -0.01 45 1 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 0.00 247 248 249 A A A Frequencies -- 3173.9324 3193.2095 3194.6767 Red. masses -- 1.1089 1.1072 1.1087 Frc consts -- 6.5815 6.6516 6.6671 IR Inten -- 5.3877 12.4863 9.2294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.07 -0.01 -0.06 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.02 -0.21 0.20 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.27 0.08 -0.14 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.58 0.26 0.63 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.09 0.00 0.04 0.00 0.00 0.00 -0.04 -0.03 -0.08 66 1 0.39 0.18 -0.57 0.00 0.00 0.00 -0.15 -0.07 0.20 67 1 0.66 -0.06 0.15 0.00 0.00 0.00 0.41 -0.04 0.07 68 1 -0.04 -0.06 -0.09 0.00 0.00 0.00 0.22 0.45 0.70 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 0.00 250 251 252 A A A Frequencies -- 3197.2661 3223.3578 3540.9053 Red. masses -- 1.1063 1.0908 1.0644 Frc consts -- 6.6633 6.6778 7.8627 IR Inten -- 11.1232 0.2782 142.0219 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 -0.08 0.00 0.03 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 -0.02 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.94 -0.01 -0.34 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 -0.08 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.84 0.23 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.38 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.08 -0.02 0.15 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 79 8 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 -0.01 -0.01 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 0.01 0.00 0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 0.00 88 8 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 -0.60 -0.80 -0.01 253 254 255 A A A Frequencies -- 3594.7732 3608.2466 3667.8271 Red. masses -- 1.0666 1.0666 1.0646 Frc consts -- 8.1208 8.1818 8.4384 IR Inten -- 330.5462 228.7473 82.0575 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 0.02 0.01 -0.05 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 0.01 -0.01 0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.04 0.01 -0.04 0.00 0.00 0.00 38 1 -0.02 0.01 -0.02 0.69 -0.22 0.68 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.02 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 79 8 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 -0.02 -0.05 -0.03 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.81 0.51 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 84 8 0.05 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.78 -0.05 -0.62 -0.02 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 256 257 258 A A A Frequencies -- 3693.5723 3704.9051 3710.6104 Red. masses -- 1.0649 1.0657 1.0658 Frc consts -- 8.5599 8.6187 8.6461 IR Inten -- 108.0283 24.3070 131.3461 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 -0.01 0.02 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 0.02 0.01 -0.06 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.39 -0.14 0.91 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.02 0.01 -0.02 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 0.01 0.00 0.01 0.04 -0.01 0.03 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 -0.01 59 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.93 -0.31 0.17 60 8 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.44 0.89 0.06 0.00 0.00 0.00 -0.01 0.01 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 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 -0.01 0.00 82 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 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 0.01 0.00 0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 -0.01 -0.01 0.00 259 260 261 A A A Frequencies -- 3724.0584 3742.7525 3743.3230 Red. masses -- 1.0653 1.0666 1.0662 Frc consts -- 8.7044 8.8031 8.8028 IR Inten -- 26.5971 23.9337 39.2795 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 -0.06 -0.03 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.90 0.41 -0.12 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 0.01 -0.01 0.01 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 -0.04 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.70 -0.40 0.58 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.01 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 1 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 -0.04 83 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.50 0.56 0.66 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 0.00 0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 8 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 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 6 and mass 12.00000 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Atom 54 has atomic number 1 and mass 1.00783 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 8 and mass 15.99491 Atom 57 has atomic number 8 and mass 15.99491 Atom 58 has atomic number 8 and mass 15.99491 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 8 and mass 15.99491 Atom 61 has atomic number 1 and mass 1.00783 Atom 62 has atomic number 6 and mass 12.00000 Atom 63 has atomic number 8 and mass 15.99491 Atom 64 has atomic number 8 and mass 15.99491 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 1 and mass 1.00783 Atom 67 has atomic number 1 and mass 1.00783 Atom 68 has atomic number 1 and mass 1.00783 Atom 69 has atomic number 6 and mass 12.00000 Atom 70 has atomic number 6 and mass 12.00000 Atom 71 has atomic number 6 and mass 12.00000 Atom 72 has atomic number 6 and mass 12.00000 Atom 73 has atomic number 6 and mass 12.00000 Atom 74 has atomic number 1 and mass 1.00783 Atom 75 has atomic number 1 and mass 1.00783 Atom 76 has atomic number 1 and mass 1.00783 Atom 77 has atomic number 1 and mass 1.00783 Atom 78 has atomic number 1 and mass 1.00783 Atom 79 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 83 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 88 has atomic number 8 and mass 15.99491 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 0.99994 0.00727 -0.00801 Y -0.00728 0.99997 -0.00110 Z 0.00800 0.00116 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00618 0.00110 0.00104 Rotational constants (GHZ): 0.12884 0.02302 0.02168 Zero-point vibrational energy 1844287.6 (Joules/Mol) 440.79532 (Kcal/Mol) Warning -- explicit consideration of 86 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 14.89 17.80 24.53 31.06 32.49 (Kelvin) 35.77 39.12 53.51 57.04 66.79 74.10 77.06 78.75 97.98 108.52 118.46 120.76 129.56 134.51 146.04 156.74 158.39 160.43 164.29 172.78 183.18 194.88 201.47 215.04 218.40 224.93 245.57 249.48 255.54 265.33 268.82 284.22 301.04 305.15 313.43 323.29 332.44 358.38 388.85 397.06 406.10 412.68 418.97 421.91 438.81 442.50 445.73 451.25 465.71 471.57 478.70 489.39 498.32 505.07 528.91 538.32 551.71 570.23 575.84 589.14 610.69 615.58 632.00 645.36 650.58 653.27 662.55 667.58 697.08 715.11 725.56 727.62 745.72 764.75 780.94 799.52 843.00 851.55 869.58 885.37 893.14 910.64 922.74 932.33 947.57 959.50 971.43 987.77 1017.11 1033.21 1060.58 1065.85 1095.98 1115.32 1123.16 1137.49 1165.35 1170.28 1175.51 1190.44 1202.15 1213.12 1213.73 1228.39 1240.63 1270.48 1282.72 1286.57 1291.09 1317.93 1341.75 1346.37 1353.30 1371.81 1379.30 1407.14 1411.15 1436.53 1453.64 1480.91 1490.80 1500.25 1509.22 1516.19 1521.66 1523.14 1531.56 1547.78 1554.51 1567.30 1583.84 1588.31 1590.98 1595.34 1603.19 1606.40 1613.66 1630.18 1632.63 1636.30 1640.80 1656.77 1667.23 1680.77 1686.15 1690.05 1702.99 1715.42 1721.32 1722.62 1745.39 1751.07 1754.79 1759.18 1767.50 1770.65 1787.42 1803.75 1810.66 1836.16 1842.81 1852.38 1867.00 1869.99 1880.47 1884.15 1890.49 1891.15 1915.69 1922.73 1924.94 1927.28 1931.43 1939.68 1948.95 1953.82 1957.88 1964.01 1968.36 1977.71 1981.17 1986.02 1996.26 2007.40 2013.90 2020.72 2023.20 2027.71 2029.72 2038.12 2039.42 2045.47 2057.73 2059.09 2066.66 2067.63 2074.45 2083.46 2086.00 2092.18 2099.73 2112.86 2131.16 2144.39 2148.19 2150.30 2160.99 2178.60 2178.74 2183.83 2188.30 2199.11 2200.19 2443.16 2596.32 2615.89 2624.96 2677.35 4327.92 4352.53 4364.43 4383.63 4386.31 4405.15 4410.62 4424.32 4424.76 4428.38 4430.58 4432.39 4435.39 4436.77 4440.89 4469.70 4484.43 4496.95 4509.15 4512.64 4540.70 4543.38 4547.77 4566.58 4594.31 4596.42 4600.15 4637.69 5094.57 5172.07 5191.46 5277.18 5314.22 5330.53 5338.73 5358.08 5384.98 5385.80 Zero-point correction= 0.702452 (Hartree/Particle) Thermal correction to Energy= 0.753485 Thermal correction to Enthalpy= 0.754429 Thermal correction to Gibbs Free Energy= 0.611859 Sum of electronic and zero-point Energies= -2856.270914 Sum of electronic and thermal Energies= -2856.219881 Sum of electronic and thermal Enthalpies= -2856.218937 Sum of electronic and thermal Free Energies= -2856.361506 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 472.819 189.708 300.063 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.709 Rotational 0.889 2.981 39.744 Vibrational 471.041 183.746 214.610 Vibration 1 0.593 1.987 7.943 Vibration 2 0.593 1.987 7.588 Vibration 3 0.593 1.986 6.951 Vibration 4 0.593 1.985 6.483 Vibration 5 0.593 1.985 6.393 Vibration 6 0.593 1.985 6.202 Vibration 7 0.593 1.984 6.024 Vibration 8 0.594 1.982 5.403 Vibration 9 0.594 1.981 5.277 Vibration 10 0.595 1.979 4.964 Vibration 11 0.596 1.977 4.759 Vibration 12 0.596 1.976 4.682 Vibration 13 0.596 1.976 4.639 Vibration 14 0.598 1.969 4.207 Vibration 15 0.599 1.965 4.007 Vibration 16 0.600 1.961 3.835 Vibration 17 0.601 1.960 3.797 Vibration 18 0.602 1.956 3.659 Vibration 19 0.603 1.954 3.586 Vibration 20 0.604 1.948 3.425 Vibration 21 0.606 1.942 3.288 Vibration 22 0.606 1.941 3.267 Vibration 23 0.607 1.940 3.243 Vibration 24 0.607 1.938 3.197 Vibration 25 0.609 1.933 3.099 Vibration 26 0.611 1.926 2.986 Vibration 27 0.613 1.918 2.867 Vibration 28 0.615 1.913 2.803 Vibration 29 0.618 1.903 2.679 Vibration 30 0.619 1.901 2.650 Vibration 31 0.620 1.896 2.594 Vibration 32 0.626 1.879 2.428 Vibration 33 0.627 1.875 2.398 Vibration 34 0.628 1.870 2.353 Vibration 35 0.631 1.861 2.283 Vibration 36 0.632 1.858 2.259 Vibration 37 0.637 1.843 2.156 Vibration 38 0.642 1.827 2.050 Vibration 39 0.643 1.822 2.026 Vibration 40 0.646 1.814 1.977 Vibration 41 0.649 1.803 1.921 Vibration 42 0.653 1.794 1.871 Vibration 43 0.662 1.764 1.737 Vibration 44 0.674 1.728 1.595 Vibration 45 0.678 1.718 1.559 Vibration 46 0.681 1.707 1.520 Vibration 47 0.684 1.698 1.493 Vibration 48 0.687 1.690 1.467 Vibration 49 0.688 1.686 1.455 Vibration 50 0.696 1.664 1.389 Vibration 51 0.697 1.659 1.375 Vibration 52 0.699 1.655 1.363 Vibration 53 0.701 1.648 1.343 Vibration 54 0.708 1.628 1.291 Vibration 55 0.711 1.620 1.271 Vibration 56 0.715 1.610 1.247 Vibration 57 0.720 1.595 1.211 Vibration 58 0.724 1.583 1.183 Vibration 59 0.728 1.573 1.162 Vibration 60 0.740 1.539 1.090 Vibration 61 0.745 1.525 1.063 Vibration 62 0.753 1.505 1.025 Vibration 63 0.763 1.478 0.976 Vibration 64 0.766 1.470 0.962 Vibration 65 0.774 1.450 0.928 Vibration 66 0.786 1.417 0.877 Vibration 67 0.789 1.410 0.866 Vibration 68 0.799 1.385 0.829 Vibration 69 0.808 1.364 0.800 Vibration 70 0.811 1.356 0.789 Vibration 71 0.812 1.352 0.784 Vibration 72 0.818 1.338 0.765 Vibration 73 0.822 1.330 0.755 Vibration 74 0.841 1.284 0.698 Vibration 75 0.853 1.257 0.666 Vibration 76 0.860 1.241 0.647 Vibration 77 0.861 1.237 0.644 Vibration 78 0.873 1.209 0.614 Vibration 79 0.886 1.180 0.584 Vibration 80 0.898 1.156 0.559 Vibration 81 0.911 1.127 0.532 Vibration 82 0.943 1.062 0.475 Vibration 83 0.949 1.049 0.464 Vibration 84 0.963 1.023 0.442 Vibration 85 0.975 0.999 0.424 Vibration 86 0.981 0.988 0.415 Q Log10(Q) Ln(Q) Total Bot 0.367177-281 -281.435125 -648.028324 Total V=0 0.467419D+42 41.669706 95.948045 Vib (Bot) 0.423425-298 -298.373223 -687.029736 Vib (Bot) 1 0.200180D+02 1.301421 2.996633 Vib (Bot) 2 0.167480D+02 1.223963 2.818279 Vib (Bot) 3 0.121521D+02 1.084651 2.497500 Vib (Bot) 4 0.959473D+01 0.982033 2.261214 Vib (Bot) 5 0.917111D+01 0.962422 2.216058 Vib (Bot) 6 0.832918D+01 0.920602 2.119765 Vib (Bot) 7 0.761553D+01 0.881700 2.030190 Vib (Bot) 8 0.556456D+01 0.745431 1.716418 Vib (Bot) 9 0.521920D+01 0.717604 1.652344 Vib (Bot) 10 0.445474D+01 0.648822 1.493968 Vib (Bot) 11 0.401313D+01 0.603483 1.389571 Vib (Bot) 12 0.385848D+01 0.586416 1.350272 Vib (Bot) 13 0.377503D+01 0.576920 1.328407 Vib (Bot) 14 0.302921D+01 0.481329 1.108301 Vib (Bot) 15 0.273234D+01 0.436535 1.005159 Vib (Bot) 16 0.250048D+01 0.398024 0.916484 Vib (Bot) 17 0.245216D+01 0.389549 0.896969 Vib (Bot) 18 0.228323D+01 0.358550 0.825591 Vib (Bot) 19 0.219779D+01 0.341987 0.787454 Vib (Bot) 20 0.202124D+01 0.305618 0.703710 Vib (Bot) 21 0.188041D+01 0.274253 0.631490 Vib (Bot) 22 0.186041D+01 0.269609 0.620798 Vib (Bot) 23 0.183616D+01 0.263911 0.607678 Vib (Bot) 24 0.179206D+01 0.253354 0.583368 Vib (Bot) 25 0.170167D+01 0.230875 0.531608 Vib (Bot) 26 0.160228D+01 0.204738 0.471427 Vib (Bot) 27 0.150305D+01 0.176975 0.407499 Vib (Bot) 28 0.145207D+01 0.161989 0.372994 Vib (Bot) 29 0.135688D+01 0.132540 0.305184 Vib (Bot) 30 0.133511D+01 0.125515 0.289010 Vib (Bot) 31 0.129460D+01 0.112135 0.258200 Vib (Bot) 32 0.118045D+01 0.072048 0.165897 Vib (Bot) 33 0.116092D+01 0.064804 0.149216 Vib (Bot) 34 0.113181D+01 0.053772 0.123814 Vib (Bot) 35 0.108747D+01 0.036418 0.083856 Vib (Bot) 36 0.107239D+01 0.030353 0.069891 Vib (Bot) 37 0.101033D+01 0.004463 0.010277 Vib (Bot) 38 0.949536D+00 -0.022489 -0.051782 Vib (Bot) 39 0.935671D+00 -0.028877 -0.066491 Vib (Bot) 40 0.908806D+00 -0.041529 -0.095624 Vib (Bot) 41 0.878545D+00 -0.056236 -0.129488 Vib (Bot) 42 0.852022D+00 -0.069549 -0.160143 Vib (Bot) 43 0.783895D+00 -0.105742 -0.243481 Vib (Bot) 44 0.714977D+00 -0.145708 -0.335504 Vib (Bot) 45 0.698157D+00 -0.156047 -0.359312 Vib (Bot) 46 0.680349D+00 -0.167268 -0.385149 Vib (Bot) 47 0.667863D+00 -0.175313 -0.403673 Vib (Bot) 48 0.656275D+00 -0.182914 -0.421175 Vib (Bot) 49 0.650969D+00 -0.186440 -0.429293 Vib (Bot) 50 0.621786D+00 -0.206359 -0.475159 Vib (Bot) 51 0.615696D+00 -0.210634 -0.485002 Vib (Bot) 52 0.610449D+00 -0.214350 -0.493560 Vib (Bot) 53 0.601634D+00 -0.220668 -0.508106 Vib (Bot) 54 0.579469D+00 -0.236970 -0.545644 Vib (Bot) 55 0.570855D+00 -0.243474 -0.560619 Vib (Bot) 56 0.560646D+00 -0.251311 -0.578665 Vib (Bot) 57 0.545856D+00 -0.262922 -0.605400 Vib (Bot) 58 0.533957D+00 -0.272494 -0.627440 Vib (Bot) 59 0.525217D+00 -0.279661 -0.643944 Vib (Bot) 60 0.496050D+00 -0.304474 -0.701078 Vib (Bot) 61 0.485206D+00 -0.314073 -0.723181 Vib (Bot) 62 0.470369D+00 -0.327561 -0.754237 Vib (Bot) 63 0.450918D+00 -0.345902 -0.796469 Vib (Bot) 64 0.445265D+00 -0.351381 -0.809086 Vib (Bot) 65 0.432243D+00 -0.364272 -0.838768 Vib (Bot) 66 0.412277D+00 -0.384810 -0.886059 Vib (Bot) 67 0.407928D+00 -0.389416 -0.896664 Vib (Bot) 68 0.393776D+00 -0.404751 -0.931974 Vib (Bot) 69 0.382763D+00 -0.417070 -0.960339 Vib (Bot) 70 0.378580D+00 -0.421842 -0.971328 Vib (Bot) 71 0.376446D+00 -0.424297 -0.976980 Vib (Bot) 72 0.369207D+00 -0.432730 -0.996398 Vib (Bot) 73 0.365361D+00 -0.437278 -1.006871 Vib (Bot) 74 0.343867D+00 -0.463609 -1.067499 Vib (Bot) 75 0.331543D+00 -0.479460 -1.103997 Vib (Bot) 76 0.324669D+00 -0.488559 -1.124949 Vib (Bot) 77 0.323333D+00 -0.490350 -1.129073 Vib (Bot) 78 0.311913D+00 -0.505966 -1.165030 Vib (Bot) 79 0.300454D+00 -0.522222 -1.202459 Vib (Bot) 80 0.291126D+00 -0.535919 -1.234000 Vib (Bot) 81 0.280862D+00 -0.551506 -1.269890 Vib (Bot) 82 0.258534D+00 -0.587482 -1.352728 Vib (Bot) 83 0.254403D+00 -0.594479 -1.368838 Vib (Bot) 84 0.245945D+00 -0.609161 -1.402646 Vib (Bot) 85 0.238810D+00 -0.621948 -1.432089 Vib (Bot) 86 0.235392D+00 -0.628208 -1.446502 Vib (V=0) 0.539024D+25 24.731608 56.946632 Vib (V=0) 1 0.205243D+02 1.312268 3.021608 Vib (V=0) 2 0.172555D+02 1.236926 2.848128 Vib (V=0) 3 0.126624D+02 1.102515 2.538634 Vib (V=0) 4 0.101077D+02 1.004654 2.313302 Vib (V=0) 5 0.968473D+01 0.986087 2.270550 Vib (V=0) 6 0.884417D+01 0.946657 2.179759 Vib (V=0) 7 0.813193D+01 0.910194 2.095798 Vib (V=0) 8 0.608698D+01 0.784402 1.806152 Vib (V=0) 9 0.574309D+01 0.759146 1.747998 Vib (V=0) 10 0.498271D+01 0.697466 1.605974 Vib (V=0) 11 0.454415D+01 0.657453 1.513842 Vib (V=0) 12 0.439074D+01 0.642537 1.479497 Vib (V=0) 13 0.430799D+01 0.634275 1.460472 Vib (V=0) 14 0.357019D+01 0.552692 1.272620 Vib (V=0) 15 0.327771D+01 0.515571 1.187146 Vib (V=0) 16 0.304998D+01 0.484298 1.115137 Vib (V=0) 17 0.300262D+01 0.477500 1.099484 Vib (V=0) 18 0.283734D+01 0.452911 1.042866 Vib (V=0) 19 0.275395D+01 0.439956 1.013037 Vib (V=0) 20 0.258216D+01 0.411984 0.948628 Vib (V=0) 21 0.244575D+01 0.388412 0.894352 Vib (V=0) 22 0.242643D+01 0.384968 0.886421 Vib (V=0) 23 0.240302D+01 0.380758 0.876727 Vib (V=0) 24 0.236051D+01 0.373006 0.858877 Vib (V=0) 25 0.227360D+01 0.356715 0.821366 Vib (V=0) 26 0.217848D+01 0.338154 0.778628 Vib (V=0) 27 0.208404D+01 0.318905 0.734307 Vib (V=0) 28 0.203575D+01 0.308724 0.710863 Vib (V=0) 29 0.194607D+01 0.289158 0.665811 Vib (V=0) 30 0.192566D+01 0.284580 0.655269 Vib (V=0) 31 0.188780D+01 0.275956 0.635411 Vib (V=0) 32 0.178198D+01 0.250902 0.577723 Vib (V=0) 33 0.176402D+01 0.246503 0.567595 Vib (V=0) 34 0.173733D+01 0.239882 0.552349 Vib (V=0) 35 0.169691D+01 0.229659 0.528809 Vib (V=0) 36 0.168323D+01 0.226142 0.520712 Vib (V=0) 37 0.162728D+01 0.211463 0.486912 Vib (V=0) 38 0.157313D+01 0.196766 0.453070 Vib (V=0) 39 0.156089D+01 0.193371 0.445254 Vib (V=0) 40 0.153727D+01 0.186750 0.430008 Vib (V=0) 41 0.151086D+01 0.179225 0.412680 Vib (V=0) 42 0.148790D+01 0.172573 0.397364 Vib (V=0) 43 0.142978D+01 0.155269 0.357521 Vib (V=0) 44 0.137246D+01 0.137501 0.316607 Vib (V=0) 45 0.135873D+01 0.133134 0.306553 Vib (V=0) 46 0.134432D+01 0.128502 0.295888 Vib (V=0) 47 0.133429D+01 0.125250 0.288400 Vib (V=0) 48 0.132504D+01 0.122230 0.281446 Vib (V=0) 49 0.132083D+01 0.120847 0.278260 Vib (V=0) 50 0.129788D+01 0.113236 0.260735 Vib (V=0) 51 0.129315D+01 0.111648 0.257078 Vib (V=0) 52 0.128908D+01 0.110280 0.253929 Vib (V=0) 53 0.128228D+01 0.107983 0.248641 Vib (V=0) 54 0.126537D+01 0.102216 0.235361 Vib (V=0) 55 0.125886D+01 0.099979 0.230210 Vib (V=0) 56 0.125122D+01 0.097332 0.224115 Vib (V=0) 57 0.124024D+01 0.093507 0.215307 Vib (V=0) 58 0.123151D+01 0.090439 0.208243 Vib (V=0) 59 0.122516D+01 0.088192 0.203069 Vib (V=0) 60 0.120432D+01 0.080742 0.185915 Vib (V=0) 61 0.119672D+01 0.077994 0.179588 Vib (V=0) 62 0.118647D+01 0.074258 0.170986 Vib (V=0) 63 0.117330D+01 0.069408 0.159817 Vib (V=0) 64 0.116952D+01 0.068009 0.156596 Vib (V=0) 65 0.116093D+01 0.064808 0.149225 Vib (V=0) 66 0.114805D+01 0.059962 0.138067 Vib (V=0) 67 0.114529D+01 0.058917 0.135662 Vib (V=0) 68 0.113644D+01 0.055548 0.127903 Vib (V=0) 69 0.112969D+01 0.052959 0.121942 Vib (V=0) 70 0.112715D+01 0.051983 0.119696 Vib (V=0) 71 0.112587D+01 0.051488 0.118555 Vib (V=0) 72 0.112154D+01 0.049815 0.114704 Vib (V=0) 73 0.111926D+01 0.048933 0.112672 Vib (V=0) 74 0.110683D+01 0.044082 0.101502 Vib (V=0) 75 0.109993D+01 0.041367 0.095250 Vib (V=0) 76 0.109616D+01 0.039875 0.091816 Vib (V=0) 77 0.109544D+01 0.039587 0.091153 Vib (V=0) 78 0.108931D+01 0.037153 0.085547 Vib (V=0) 79 0.108333D+01 0.034760 0.080039 Vib (V=0) 80 0.107858D+01 0.032852 0.075645 Vib (V=0) 81 0.107348D+01 0.030796 0.070909 Vib (V=0) 82 0.106289D+01 0.026486 0.060987 Vib (V=0) 83 0.106100D+01 0.025715 0.059212 Vib (V=0) 84 0.105722D+01 0.024164 0.055639 Vib (V=0) 85 0.105410D+01 0.022883 0.052690 Vib (V=0) 86 0.105264D+01 0.022279 0.051300 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.801155D+09 8.903717 20.501565 Rotational 0.108238D+09 8.034382 18.499848 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000494 0.000002205 0.000005473 2 6 0.000002751 -0.000003469 0.000004613 3 6 0.000002400 0.000002214 -0.000000518 4 6 -0.000002082 0.000000531 -0.000001983 5 6 0.000003519 -0.000000406 0.000001038 6 1 -0.000000655 -0.000002155 0.000000193 7 1 0.000001557 -0.000000152 0.000001935 8 1 -0.000000162 -0.000001243 -0.000000326 9 1 -0.000001420 0.000001428 -0.000001221 10 8 0.000004570 0.000003800 -0.000002078 11 8 -0.000007454 0.000000184 -0.000000214 12 8 -0.000000472 0.000000136 0.000003006 13 1 0.000000089 -0.000000654 0.000000981 14 8 0.000001945 -0.000004286 0.000003086 15 1 -0.000002152 0.000002305 -0.000000079 16 6 0.000002463 -0.000002723 -0.000002488 17 8 0.000001149 -0.000000234 -0.000000137 18 8 -0.000001294 0.000000056 0.000001032 19 6 -0.000003733 0.000004427 0.000003642 20 1 -0.000000705 0.000000585 0.000000494 21 1 0.000000013 0.000000451 0.000000601 22 1 0.000002055 -0.000000748 0.000002068 23 6 -0.000004871 -0.000006688 0.000007517 24 6 -0.000013993 -0.000002724 -0.000006663 25 6 0.000001094 -0.000000653 -0.000000882 26 6 -0.000002248 0.000001446 -0.000001631 27 6 0.000004469 -0.000000853 0.000004260 28 1 0.000000500 -0.000000066 -0.000003177 29 1 0.000000847 -0.000000849 -0.000000220 30 1 -0.000000582 -0.000000102 -0.000000690 31 1 -0.000001311 0.000003253 -0.000000009 32 1 0.000000023 -0.000002458 0.000001668 33 8 0.000004687 0.000006457 -0.000002518 34 8 0.000011042 -0.000004706 0.000003771 35 8 -0.000002734 0.000001277 0.000003045 36 1 0.000001602 -0.000001073 -0.000001710 37 8 -0.000003391 -0.000000197 -0.000002383 38 1 0.000002243 -0.000000628 -0.000001065 39 6 -0.000001478 0.000002509 -0.000000377 40 8 0.000001957 -0.000001616 0.000002226 41 8 0.000001442 0.000000488 0.000000228 42 6 -0.000000984 0.000000062 -0.000000094 43 1 0.000000280 -0.000000233 0.000000548 44 1 0.000000257 -0.000001071 0.000001770 45 1 -0.000001128 -0.000000664 0.000001417 46 6 0.000002349 -0.000000965 -0.000005084 47 6 -0.000001646 0.000000352 -0.000002520 48 6 0.000001809 0.000001854 0.000003635 49 6 -0.000002261 -0.000005704 -0.000000243 50 6 -0.000006124 0.000006974 0.000000743 51 1 -0.000000499 0.000000827 0.000001240 52 1 -0.000000135 0.000001082 -0.000000633 53 1 0.000001646 0.000000688 0.000000417 54 1 0.000000403 -0.000000584 0.000000571 55 1 0.000000219 -0.000000450 -0.000001387 56 8 0.000002551 -0.000001409 0.000001077 57 8 0.000000395 0.000002781 0.000000740 58 8 0.000002621 -0.000000128 -0.000000302 59 1 -0.000001712 -0.000000564 -0.000000569 60 8 -0.000000765 -0.000000319 0.000000166 61 1 -0.000000951 0.000004080 0.000000010 62 6 -0.000002193 -0.000000106 0.000011127 63 8 0.000003235 -0.000002280 -0.000006806 64 8 0.000001219 0.000000384 -0.000006122 65 6 -0.000001815 0.000000991 0.000001201 66 1 0.000000165 -0.000000302 -0.000000339 67 1 0.000000993 0.000000431 -0.000002228 68 1 -0.000001069 -0.000000933 -0.000001737 69 6 0.000002570 0.000001908 0.000002975 70 6 -0.000000981 0.000000392 0.000002604 71 6 -0.000000233 -0.000000224 -0.000004334 72 6 0.000003043 -0.000000241 0.000001011 73 6 -0.000000966 -0.000003042 -0.000001729 74 1 -0.000000498 0.000000938 -0.000001681 75 1 -0.000000341 -0.000000602 0.000000017 76 1 -0.000001316 -0.000000012 -0.000000858 77 1 0.000001041 0.000000828 -0.000001354 78 1 0.000000969 0.000001235 -0.000001113 79 8 0.000000129 -0.000000806 -0.000001596 80 8 -0.000000058 0.000002246 -0.000002162 81 1 -0.000000587 -0.000003089 -0.000001653 82 8 0.000000766 -0.000000350 -0.000001537 83 1 -0.000002003 -0.000000640 -0.000001270 84 8 0.000001288 0.000003785 -0.000002542 85 1 -0.000000426 -0.000000743 0.000000259 86 6 -0.000003467 -0.000006184 -0.000003778 87 8 -0.000000805 0.000001141 0.000000391 88 8 0.000001771 0.000003195 0.000001638 89 1 0.000002062 0.000000405 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013993 RMS 0.000002626 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Sat Mar 29 21:56:58 2014, MaxMem= 1048576000 cpu: 3.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000009557 RMS 0.000001606 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 --- 0.00109 0.00153 0.00157 0.00165 0.00183 Eigenvalues --- 0.00199 0.00243 0.00254 0.00267 0.00334 Eigenvalues --- 0.00389 0.00419 0.00436 0.00462 0.00508 Eigenvalues --- 0.00545 0.00622 0.00642 0.00727 0.00778 Eigenvalues --- 0.00828 0.00866 0.00879 0.00907 0.00987 Eigenvalues --- 0.01121 0.01147 0.01155 0.01412 0.01425 Eigenvalues --- 0.01511 0.01611 0.01966 0.02242 0.02283 Eigenvalues --- 0.02317 0.02618 0.02808 0.02912 0.02996 Eigenvalues --- 0.03275 0.03625 0.03736 0.03788 0.03864 Eigenvalues --- 0.03949 0.04028 0.04224 0.04527 0.04559 Eigenvalues --- 0.04578 0.04616 0.04812 0.04888 0.04965 Eigenvalues --- 0.05031 0.05067 0.05116 0.05294 0.05311 Eigenvalues --- 0.05502 0.05514 0.05561 0.05585 0.05703 Eigenvalues --- 0.05751 0.05861 0.06015 0.06074 0.06135 Eigenvalues --- 0.06241 0.06269 0.06274 0.06451 0.06499 Eigenvalues --- 0.06609 0.06634 0.06739 0.06984 0.07010 Eigenvalues --- 0.07073 0.07090 0.07192 0.07224 0.07359 Eigenvalues --- 0.07402 0.07462 0.07644 0.07801 0.08040 Eigenvalues --- 0.08263 0.08347 0.08569 0.08598 0.08633 Eigenvalues --- 0.08768 0.08872 0.08898 0.08954 0.09045 Eigenvalues --- 0.09345 0.09793 0.09863 0.10506 0.10813 Eigenvalues --- 0.11285 0.11441 0.11759 0.12019 0.12525 Eigenvalues --- 0.12891 0.12919 0.12952 0.13035 0.13087 Eigenvalues --- 0.13194 0.15791 0.15891 0.15970 0.16327 Eigenvalues --- 0.16526 0.16836 0.16956 0.17083 0.17269 Eigenvalues --- 0.17553 0.17760 0.17793 0.17924 0.18350 Eigenvalues --- 0.18414 0.18597 0.18753 0.18805 0.19019 Eigenvalues --- 0.19055 0.19102 0.19162 0.19271 0.19352 Eigenvalues --- 0.19412 0.19488 0.19632 0.19724 0.19768 Eigenvalues --- 0.19944 0.20087 0.20360 0.20418 0.20511 Eigenvalues --- 0.20720 0.21044 0.21258 0.21541 0.22005 Eigenvalues --- 0.22296 0.22374 0.22572 0.22970 0.23140 Eigenvalues --- 0.23254 0.23476 0.23802 0.23843 0.23912 Eigenvalues --- 0.24179 0.24229 0.24439 0.24946 0.24984 Eigenvalues --- 0.25244 0.25449 0.25501 0.25608 0.25865 Eigenvalues --- 0.26559 0.27312 0.27689 0.28427 0.28918 Eigenvalues --- 0.29406 0.30051 0.30196 0.30548 0.30809 Eigenvalues --- 0.31215 0.31721 0.31777 0.31982 0.32380 Eigenvalues --- 0.32678 0.32726 0.32749 0.32794 0.32818 Eigenvalues --- 0.32858 0.33373 0.33405 0.33631 0.33651 Eigenvalues --- 0.33846 0.33959 0.34002 0.34262 0.34304 Eigenvalues --- 0.34425 0.34466 0.34555 0.34724 0.34763 Eigenvalues --- 0.34774 0.34897 0.34949 0.34959 0.35178 Eigenvalues --- 0.35226 0.35468 0.35987 0.36254 0.36429 Eigenvalues --- 0.36452 0.36712 0.36825 0.36939 0.37140 Eigenvalues --- 0.37856 0.37933 0.38193 0.38285 0.38417 Eigenvalues --- 0.38574 0.38782 0.39347 0.40152 0.40762 Eigenvalues --- 0.40965 0.41411 0.41808 0.42409 0.42607 Eigenvalues --- 0.45301 0.46757 0.47085 0.47461 0.47615 Eigenvalues --- 0.48754 0.49485 0.49506 0.49609 0.49840 Eigenvalues --- 0.50087 0.50405 0.50555 0.50570 0.55616 Eigenvalues --- 0.57987 0.58338 0.86642 0.87951 0.89103 Eigenvalues --- 0.89236 Angle between quadratic step and forces= 75.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051674 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.57D-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 2.54106 0.00000 0.00000 -0.00001 -0.00001 2.54105 R2 2.57902 0.00000 0.00000 0.00004 0.00004 2.57906 R3 2.85498 0.00000 0.00000 -0.00001 -0.00001 2.85497 R4 2.89909 0.00000 0.00000 0.00000 0.00000 2.89908 R5 2.07202 0.00000 0.00000 0.00000 0.00000 2.07203 R6 2.72413 0.00000 0.00000 -0.00002 -0.00002 2.72411 R7 2.63761 -0.00001 0.00000 -0.00001 -0.00001 2.63760 R8 2.89791 0.00000 0.00000 0.00000 0.00000 2.89791 R9 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 R10 2.69040 0.00000 0.00000 0.00000 0.00000 2.69041 R11 2.84611 0.00000 0.00000 0.00001 0.00001 2.84612 R12 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 R13 2.70750 0.00000 0.00000 -0.00001 -0.00001 2.70749 R14 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R15 2.70900 0.00000 0.00000 0.00000 0.00000 2.70900 R16 1.83918 0.00000 0.00000 0.00000 0.00000 1.83918 R17 1.83339 0.00000 0.00000 0.00000 0.00000 1.83339 R18 2.54178 0.00000 0.00000 0.00000 0.00000 2.54177 R19 2.28557 0.00000 0.00000 0.00001 0.00001 2.28558 R20 2.72399 0.00000 0.00000 -0.00003 -0.00003 2.72396 R21 2.05801 0.00000 0.00000 0.00000 0.00000 2.05800 R22 2.06223 0.00000 0.00000 0.00000 0.00000 2.06224 R23 2.06707 0.00000 0.00000 -0.00001 -0.00001 2.06706 R24 2.89176 0.00000 0.00000 -0.00001 -0.00001 2.89175 R25 2.08361 0.00000 0.00000 -0.00001 -0.00001 2.08360 R26 2.69806 0.00000 0.00000 0.00005 0.00005 2.69811 R27 2.88499 0.00000 0.00000 -0.00001 -0.00001 2.88498 R28 2.90902 0.00000 0.00000 -0.00001 -0.00001 2.90902 R29 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R30 2.65432 0.00000 0.00000 -0.00004 -0.00004 2.65428 R31 2.70486 0.00001 0.00000 0.00005 0.00005 2.70491 R32 2.91826 0.00000 0.00000 0.00000 0.00000 2.91826 R33 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 R34 2.67751 0.00000 0.00000 0.00000 0.00000 2.67751 R35 2.92046 -0.00001 0.00000 0.00000 0.00000 2.92045 R36 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 R37 2.65613 0.00000 0.00000 0.00000 0.00000 2.65612 R38 2.05926 0.00000 0.00000 0.00000 0.00000 2.05926 R39 2.71711 0.00000 0.00000 -0.00002 -0.00002 2.71708 R40 1.83674 0.00000 0.00000 0.00000 0.00000 1.83675 R41 1.84914 0.00000 0.00000 0.00000 0.00000 1.84914 R42 2.52381 0.00000 0.00000 0.00002 0.00002 2.52383 R43 2.29752 0.00000 0.00000 -0.00001 -0.00001 2.29751 R44 2.72251 0.00000 0.00000 0.00000 0.00000 2.72251 R45 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R46 2.06490 0.00000 0.00000 -0.00001 -0.00001 2.06489 R47 2.05900 0.00000 0.00000 0.00000 0.00000 2.05900 R48 2.90948 0.00000 0.00000 0.00001 0.00001 2.90949 R49 2.07092 0.00000 0.00000 -0.00001 -0.00001 2.07091 R50 2.70043 0.00000 0.00000 0.00001 0.00001 2.70044 R51 2.87503 0.00000 0.00000 0.00000 0.00000 2.87502 R52 2.93266 0.00000 0.00000 -0.00002 -0.00002 2.93264 R53 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R54 2.69498 0.00000 0.00000 0.00000 0.00000 2.69498 R55 2.66072 0.00000 0.00000 0.00000 0.00000 2.66072 R56 2.89556 0.00000 0.00000 0.00000 0.00000 2.89556 R57 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 R58 2.67304 0.00000 0.00000 0.00001 0.00001 2.67305 R59 2.95733 0.00000 0.00000 0.00001 0.00001 2.95734 R60 2.07220 0.00000 0.00000 -0.00001 -0.00001 2.07220 R61 2.68784 0.00000 0.00000 0.00001 0.00001 2.68784 R62 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R63 2.70001 0.00000 0.00000 0.00000 0.00000 2.70001 R64 1.83963 0.00000 0.00000 -0.00001 -0.00001 1.83963 R65 1.83868 0.00000 0.00000 0.00001 0.00001 1.83869 R66 2.53029 0.00000 0.00000 -0.00001 -0.00001 2.53028 R67 2.29135 0.00000 0.00000 0.00001 0.00001 2.29135 R68 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R69 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R70 2.06350 0.00000 0.00000 0.00000 0.00000 2.06349 R71 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R72 2.92402 0.00000 0.00000 0.00000 0.00000 2.92402 R73 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 R74 2.70460 0.00000 0.00000 0.00000 0.00000 2.70460 R75 2.92166 0.00000 0.00000 0.00001 0.00001 2.92166 R76 2.91661 0.00000 0.00000 0.00000 0.00000 2.91662 R77 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 R78 2.75556 0.00000 0.00000 0.00000 0.00000 2.75557 R79 2.59408 0.00000 0.00000 0.00000 0.00000 2.59408 R80 2.90793 0.00000 0.00000 0.00000 0.00000 2.90792 R81 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 R82 2.68918 0.00000 0.00000 -0.00001 -0.00001 2.68918 R83 2.90245 0.00000 0.00000 -0.00001 -0.00001 2.90245 R84 2.07156 0.00000 0.00000 0.00000 0.00000 2.07155 R85 2.67281 0.00000 0.00000 0.00000 0.00000 2.67281 R86 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R87 1.84403 0.00000 0.00000 -0.00001 -0.00001 1.84402 R88 1.83479 0.00000 0.00000 0.00001 0.00001 1.83480 R89 1.85078 0.00000 0.00000 0.00000 0.00000 1.85078 R90 2.53208 0.00000 0.00000 0.00000 0.00000 2.53208 R91 2.28561 0.00000 0.00000 -0.00001 -0.00001 2.28561 R92 1.85865 0.00000 0.00000 0.00000 0.00000 1.85865 A1 2.17354 0.00000 0.00000 -0.00003 -0.00003 2.17351 A2 2.11267 0.00000 0.00000 -0.00004 -0.00004 2.11263 A3 1.99586 0.00000 0.00000 0.00008 0.00008 1.99594 A4 1.94051 0.00000 0.00000 -0.00001 -0.00001 1.94049 A5 1.91068 0.00000 0.00000 -0.00004 -0.00004 1.91065 A6 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A7 1.86935 0.00000 0.00000 0.00003 0.00003 1.86938 A8 1.94224 0.00000 0.00000 -0.00001 -0.00001 1.94223 A9 1.92828 0.00000 0.00000 0.00002 0.00002 1.92831 A10 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A11 1.89978 0.00000 0.00000 0.00002 0.00002 1.89980 A12 1.93520 0.00000 0.00000 0.00000 0.00000 1.93520 A13 1.91631 0.00000 0.00000 -0.00001 -0.00001 1.91630 A14 1.94786 0.00000 0.00000 -0.00001 -0.00001 1.94786 A15 1.86054 0.00000 0.00000 0.00001 0.00001 1.86055 A16 1.90437 0.00000 0.00000 0.00001 0.00001 1.90438 A17 1.88677 0.00000 0.00000 -0.00002 -0.00002 1.88675 A18 1.85405 0.00000 0.00000 -0.00001 -0.00001 1.85404 A19 1.91571 0.00000 0.00000 0.00001 0.00001 1.91572 A20 1.97534 0.00000 0.00000 -0.00003 -0.00003 1.97531 A21 1.92466 0.00000 0.00000 0.00004 0.00004 1.92470 A22 2.12367 0.00000 0.00000 0.00004 0.00004 2.12371 A23 2.05791 0.00000 0.00000 -0.00002 -0.00002 2.05789 A24 2.10112 0.00000 0.00000 -0.00002 -0.00002 2.10111 A25 2.02075 0.00000 0.00000 -0.00007 -0.00007 2.02068 A26 2.13333 0.00000 0.00000 0.00001 0.00001 2.13334 A27 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A28 1.88532 0.00000 0.00000 0.00000 0.00000 1.88532 A29 2.07462 0.00000 0.00000 0.00003 0.00003 2.07464 A30 2.10684 0.00000 0.00000 -0.00001 -0.00001 2.10683 A31 2.10172 0.00000 0.00000 -0.00002 -0.00002 2.10171 A32 2.13178 0.00000 0.00000 0.00000 0.00000 2.13178 A33 1.94656 0.00000 0.00000 -0.00002 -0.00002 1.94654 A34 1.83291 0.00000 0.00000 0.00002 0.00002 1.83293 A35 1.94319 0.00000 0.00000 0.00004 0.00004 1.94322 A36 1.92596 0.00000 0.00000 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File lengths (MBytes): RWF= 7082 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 29 21:56:59 2014.