Entering Gaussian System, Link 0=g09 Initial command: /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe /work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45128.inp -scrdir=/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 45130. 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 16-Oct-2014 ****************************************** %rwf=B3LYP_631g2_Opt_S0_NoSymm_input0630-132534.rwf,1024GB %Mem=8000MB %NprocShared=8 Will use up to 8 processors via shared memory. --------------------------------- #P B3LYP/6-31G* # Opt Freq NoSymm --------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Thu Oct 16 23:57:55 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) ------------------------------------------------------ input0630.dat, no previous checkpoint file, 16/10/2014 ------------------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 6 -3.49902 0.07773 1.63818 6 -3.29804 -1.43516 -0.19368 6 -4.48275 -0.67267 -0.86581 6 -4.40716 0.84528 -0.5464 6 -4.09159 1.03756 0.90983 1 -5.42787 -1.11285 -0.4627 1 -3.63155 1.35546 -1.17219 1 -4.36152 2.00436 1.35679 1 -3.42118 -2.54131 -0.26796 8 -3.1533 -1.18043 1.18776 8 -1.99813 -1.00154 -0.53468 8 -4.55765 -0.99053 -2.22769 1 -4.18574 -0.27811 -2.73472 8 -5.56092 1.54148 -0.93476 1 -6.30857 1.15221 -0.49732 6 -3.09245 0.27684 3.07362 8 -3.76262 -0.22628 4.13635 8 -2.13757 0.93103 3.44152 6 -4.90952 -1.01963 3.92008 1 -5.66722 -0.49176 3.33103 1 -4.65564 -1.96966 3.43815 1 -5.27231 -1.19518 4.93667 6 -0.41501 -0.41529 -2.20454 6 0.92315 -1.07045 -0.33287 6 0.93355 -2.52003 -0.88985 6 -0.51641 -2.83241 -1.39088 6 -1.35719 -1.53927 -1.68733 1 0.03934 -0.74583 -3.17284 1 1.23244 -3.22564 -0.07567 1 -0.47394 -3.43507 -2.33086 1 -2.11804 -1.77495 -2.47112 1 0.18819 -1.01867 0.51361 8 0.69263 -0.12525 -1.36555 8 2.03852 -0.55524 0.32457 8 1.79152 -2.68139 -1.99115 1 2.68278 -2.67518 -1.64259 8 -1.18569 -3.70741 -0.52681 1 -1.15694 -3.33951 0.34953 6 -1.20695 0.87162 -2.48781 8 -0.9828 1.9952 -1.68918 8 -2.04493 0.98411 -3.35425 6 -1.27059 3.24808 -2.35521 1 -0.6714 3.99554 -1.82036 1 -0.97043 3.24246 -3.41003 1 -2.3408 3.47124 -2.26962 6 3.58632 1.28109 0.09832 6 4.99173 0.45609 1.85981 6 4.75908 -1.0273 1.42574 6 4.40569 -1.08616 -0.08214 6 3.20228 -0.14864 -0.39267 1 4.43996 1.64156 -0.54129 1 3.92598 -1.45916 2.03186 1 5.28084 -0.74758 -0.69364 1 3.03955 -0.12892 -1.49795 1 4.99174 0.57438 2.96854 8 3.96632 1.33028 1.47346 8 6.09291 1.07952 1.27541 1 6.85517 0.52708 1.3914 8 5.94285 -1.77576 1.60521 1 5.961 -2.04442 2.5135 8 4.04778 -2.39205 -0.48391 1 4.81261 -2.93942 -0.35676 6 2.43216 2.28573 -0.00414 8 2.44276 3.39711 -0.78228 8 1.34431 2.24394 0.5501 6 3.65444 3.86243 -1.34132 1 4.34187 3.04977 -1.61824 1 3.3338 4.41341 -2.22889 1 4.14399 4.53543 -0.63014 19 -0.84945 1.98388 0.55549 NAtoms= 70 NQM= 70 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 1 1 1 12 12 12 12 12 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 1 1 1 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 1 1 1 16 16 1 16 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 NucSpn= 1 1 1 1 1 0 0 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 16 1 12 16 16 12 1 1 1 39 AtmWgt= 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 38.9637079 NucSpn= 0 1 0 0 0 0 1 1 1 3 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 5.8500000 NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.3914660 AtZNuc= 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 19.0000000 Leave Link 101 at Thu Oct 16 23:57:56 2014, MaxMem= 1048576000 cpu: 1.9 (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) 1.3427 estimate D2E/DX2 ! ! R2 R(1,10) 1.3803 estimate D2E/DX2 ! ! R3 R(1,16) 1.5051 estimate D2E/DX2 ! ! R4 R(2,3) 1.561 estimate D2E/DX2 ! ! R5 R(2,9) 1.1155 estimate D2E/DX2 ! ! R6 R(2,10) 1.4122 estimate D2E/DX2 ! ! R7 R(2,11) 1.4121 estimate D2E/DX2 ! ! R8 R(3,4) 1.553 estimate D2E/DX2 ! ! R9 R(3,6) 1.1178 estimate D2E/DX2 ! ! R10 R(3,12) 1.4005 estimate D2E/DX2 ! ! R11 R(4,5) 1.5024 estimate D2E/DX2 ! ! R12 R(4,7) 1.1196 estimate D2E/DX2 ! ! R13 R(4,14) 1.4024 estimate D2E/DX2 ! ! R14 R(5,8) 1.0988 estimate D2E/DX2 ! ! R15 R(11,27) 1.4243 estimate D2E/DX2 ! ! R16 R(12,13) 0.9502 estimate D2E/DX2 ! ! R17 R(14,15) 0.9497 estimate D2E/DX2 ! ! R18 R(16,17) 1.3534 estimate D2E/DX2 ! ! R19 R(16,18) 1.2145 estimate D2E/DX2 ! ! R20 R(17,19) 1.4112 estimate D2E/DX2 ! ! R21 R(19,20) 1.0953 estimate D2E/DX2 ! ! R22 R(19,21) 1.0951 estimate D2E/DX2 ! ! R23 R(19,22) 1.0936 estimate D2E/DX2 ! ! R24 R(23,27) 1.5552 estimate D2E/DX2 ! ! R25 R(23,28) 1.1195 estimate D2E/DX2 ! ! R26 R(23,33) 1.4195 estimate D2E/DX2 ! ! R27 R(23,39) 1.5374 estimate D2E/DX2 ! ! R28 R(24,25) 1.5529 estimate D2E/DX2 ! ! R29 R(24,32) 1.1222 estimate D2E/DX2 ! ! R30 R(24,33) 1.4188 estimate D2E/DX2 ! ! R31 R(24,34) 1.3935 estimate D2E/DX2 ! ! R32 R(25,26) 1.5656 estimate D2E/DX2 ! ! R33 R(25,29) 1.1181 estimate D2E/DX2 ! ! R34 R(25,35) 1.4054 estimate D2E/DX2 ! ! R35 R(26,27) 1.5707 estimate D2E/DX2 ! ! R36 R(26,30) 1.1174 estimate D2E/DX2 ! ! R37 R(26,37) 1.4001 estimate D2E/DX2 ! ! R38 R(27,31) 1.1175 estimate D2E/DX2 ! ! R39 R(34,50) 1.4262 estimate D2E/DX2 ! ! R40 R(35,36) 0.957 estimate D2E/DX2 ! ! R41 R(37,38) 0.9509 estimate D2E/DX2 ! ! R42 R(39,40) 1.3966 estimate D2E/DX2 ! ! R43 R(39,41) 1.2106 estimate D2E/DX2 ! ! R44 R(39,70) 3.2598 estimate D2E/DX2 ! ! R45 R(40,42) 1.4478 estimate D2E/DX2 ! ! R46 R(40,70) 2.2487 estimate D2E/DX2 ! ! R47 R(42,43) 1.0972 estimate D2E/DX2 ! ! R48 R(42,44) 1.0967 estimate D2E/DX2 ! ! R49 R(42,45) 1.0966 estimate D2E/DX2 ! ! R50 R(42,70) 3.2012 estimate D2E/DX2 ! ! R51 R(46,50) 1.5597 estimate D2E/DX2 ! ! R52 R(46,51) 1.1259 estimate D2E/DX2 ! ! R53 R(46,56) 1.4275 estimate D2E/DX2 ! ! R54 R(46,63) 1.5336 estimate D2E/DX2 ! ! R55 R(47,48) 1.563 estimate D2E/DX2 ! ! R56 R(47,55) 1.115 estimate D2E/DX2 ! ! R57 R(47,56) 1.4018 estimate D2E/DX2 ! ! R58 R(47,57) 1.3938 estimate D2E/DX2 ! ! R59 R(48,49) 1.5499 estimate D2E/DX2 ! ! R60 R(48,52) 1.1171 estimate D2E/DX2 ! ! R61 R(48,59) 1.412 estimate D2E/DX2 ! ! R62 R(49,50) 1.5568 estimate D2E/DX2 ! ! R63 R(49,53) 1.12 estimate D2E/DX2 ! ! R64 R(49,61) 1.4124 estimate D2E/DX2 ! ! R65 R(50,54) 1.1174 estimate D2E/DX2 ! ! R66 R(57,58) 0.9485 estimate D2E/DX2 ! ! R67 R(59,60) 0.9474 estimate D2E/DX2 ! ! R68 R(61,62) 0.9491 estimate D2E/DX2 ! ! R69 R(63,64) 1.3568 estimate D2E/DX2 ! ! R70 R(63,65) 1.2216 estimate D2E/DX2 ! ! R71 R(63,70) 3.3426 estimate D2E/DX2 ! ! R72 R(64,66) 1.4132 estimate D2E/DX2 ! ! R73 R(65,70) 2.2091 estimate D2E/DX2 ! ! R74 R(66,67) 1.0998 estimate D2E/DX2 ! ! R75 R(66,68) 1.0928 estimate D2E/DX2 ! ! R76 R(66,69) 1.0947 estimate D2E/DX2 ! ! A1 A(5,1,10) 125.8093 estimate D2E/DX2 ! ! A2 A(5,1,16) 122.8179 estimate D2E/DX2 ! ! A3 A(10,1,16) 111.3535 estimate D2E/DX2 ! ! A4 A(3,2,9) 111.8345 estimate D2E/DX2 ! ! A5 A(3,2,10) 114.2608 estimate D2E/DX2 ! ! A6 A(3,2,11) 116.4023 estimate D2E/DX2 ! ! A7 A(9,2,10) 104.7939 estimate D2E/DX2 ! ! A8 A(9,2,11) 112.9577 estimate D2E/DX2 ! ! A9 A(10,2,11) 94.9615 estimate D2E/DX2 ! ! A10 A(2,3,4) 110.6055 estimate D2E/DX2 ! ! A11 A(2,3,6) 107.1013 estimate D2E/DX2 ! ! A12 A(2,3,12) 110.3917 estimate D2E/DX2 ! ! A13 A(4,3,6) 110.6024 estimate D2E/DX2 ! ! A14 A(4,3,12) 115.1153 estimate D2E/DX2 ! ! A15 A(6,3,12) 102.4794 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.5523 estimate D2E/DX2 ! ! A17 A(3,4,7) 111.3557 estimate D2E/DX2 ! ! A18 A(3,4,14) 112.8438 estimate D2E/DX2 ! ! A19 A(5,4,7) 109.7517 estimate D2E/DX2 ! ! A20 A(5,4,14) 112.1908 estimate D2E/DX2 ! ! A21 A(7,4,14) 100.891 estimate D2E/DX2 ! ! A22 A(1,5,4) 121.8021 estimate D2E/DX2 ! ! A23 A(1,5,8) 121.1138 estimate D2E/DX2 ! ! A24 A(4,5,8) 117.0831 estimate D2E/DX2 ! ! A25 A(1,10,2) 117.2552 estimate D2E/DX2 ! ! A26 A(2,11,27) 119.5876 estimate D2E/DX2 ! ! A27 A(3,12,13) 109.1336 estimate D2E/DX2 ! ! A28 A(4,14,15) 108.4611 estimate D2E/DX2 ! ! A29 A(1,16,17) 124.4677 estimate D2E/DX2 ! ! A30 A(1,16,18) 124.9255 estimate D2E/DX2 ! ! A31 A(17,16,18) 110.5909 estimate D2E/DX2 ! ! A32 A(16,17,19) 119.4118 estimate D2E/DX2 ! ! A33 A(17,19,20) 111.9425 estimate D2E/DX2 ! ! A34 A(17,19,21) 111.5141 estimate D2E/DX2 ! ! A35 A(17,19,22) 102.5561 estimate D2E/DX2 ! ! A36 A(20,19,21) 109.9853 estimate D2E/DX2 ! ! A37 A(20,19,22) 110.3531 estimate D2E/DX2 ! ! A38 A(21,19,22) 110.2888 estimate D2E/DX2 ! ! A39 A(27,23,28) 108.6715 estimate D2E/DX2 ! ! A40 A(27,23,33) 115.0781 estimate D2E/DX2 ! ! A41 A(27,23,39) 110.7435 estimate D2E/DX2 ! ! A42 A(28,23,33) 104.7659 estimate D2E/DX2 ! ! A43 A(28,23,39) 107.2682 estimate D2E/DX2 ! ! A44 A(33,23,39) 109.8661 estimate D2E/DX2 ! ! A45 A(25,24,32) 108.5416 estimate D2E/DX2 ! ! A46 A(25,24,33) 111.2167 estimate D2E/DX2 ! ! A47 A(25,24,34) 120.5965 estimate D2E/DX2 ! ! A48 A(32,24,33) 114.3222 estimate D2E/DX2 ! ! A49 A(32,24,34) 98.701 estimate D2E/DX2 ! ! A50 A(33,24,34) 103.1285 estimate D2E/DX2 ! ! A51 A(24,25,26) 107.1475 estimate D2E/DX2 ! ! A52 A(24,25,29) 109.2509 estimate D2E/DX2 ! ! A53 A(24,25,35) 113.0997 estimate D2E/DX2 ! ! A54 A(26,25,29) 110.7756 estimate D2E/DX2 ! ! A55 A(26,25,35) 106.9606 estimate D2E/DX2 ! ! A56 A(29,25,35) 109.5713 estimate D2E/DX2 ! ! A57 A(25,26,27) 113.0727 estimate D2E/DX2 ! ! A58 A(25,26,30) 109.9763 estimate D2E/DX2 ! ! A59 A(25,26,37) 111.7106 estimate D2E/DX2 ! ! A60 A(27,26,30) 107.7954 estimate D2E/DX2 ! ! A61 A(27,26,37) 112.033 estimate D2E/DX2 ! ! A62 A(30,26,37) 101.5529 estimate D2E/DX2 ! ! A63 A(11,27,23) 105.6002 estimate D2E/DX2 ! ! A64 A(11,27,26) 113.514 estimate D2E/DX2 ! ! A65 A(11,27,31) 109.929 estimate D2E/DX2 ! ! A66 A(23,27,26) 109.4815 estimate D2E/DX2 ! ! A67 A(23,27,31) 109.3696 estimate D2E/DX2 ! ! A68 A(26,27,31) 108.8569 estimate D2E/DX2 ! ! A69 A(23,33,24) 114.8894 estimate D2E/DX2 ! ! A70 A(24,34,50) 121.4178 estimate D2E/DX2 ! ! A71 A(25,35,36) 106.4033 estimate D2E/DX2 ! ! A72 A(26,37,38) 108.2115 estimate D2E/DX2 ! ! A73 A(23,39,40) 119.039 estimate D2E/DX2 ! ! A74 A(23,39,41) 124.4867 estimate D2E/DX2 ! ! A75 A(23,39,70) 93.2737 estimate D2E/DX2 ! ! A76 A(40,39,41) 116.4621 estimate D2E/DX2 ! ! A77 A(41,39,70) 135.4281 estimate D2E/DX2 ! ! A78 A(39,40,42) 113.6555 estimate D2E/DX2 ! ! A79 A(40,42,43) 104.8759 estimate D2E/DX2 ! ! A80 A(40,42,44) 112.5579 estimate D2E/DX2 ! ! A81 A(40,42,45) 109.5234 estimate D2E/DX2 ! ! A82 A(43,42,44) 108.8376 estimate D2E/DX2 ! ! A83 A(43,42,45) 110.8733 estimate D2E/DX2 ! ! A84 A(43,42,70) 75.7559 estimate D2E/DX2 ! ! A85 A(44,42,45) 110.0739 estimate D2E/DX2 ! ! A86 A(44,42,70) 146.7712 estimate D2E/DX2 ! ! A87 A(45,42,70) 97.9197 estimate D2E/DX2 ! ! A88 A(50,46,51) 107.5369 estimate D2E/DX2 ! ! A89 A(50,46,56) 113.601 estimate D2E/DX2 ! ! A90 A(50,46,63) 113.2137 estimate D2E/DX2 ! ! A91 A(51,46,56) 109.5346 estimate D2E/DX2 ! ! A92 A(51,46,63) 108.8389 estimate D2E/DX2 ! ! A93 A(56,46,63) 104.0119 estimate D2E/DX2 ! ! A94 A(48,47,55) 112.1381 estimate D2E/DX2 ! ! A95 A(48,47,56) 113.9815 estimate D2E/DX2 ! ! A96 A(48,47,57) 115.1916 estimate D2E/DX2 ! ! A97 A(55,47,56) 101.9998 estimate D2E/DX2 ! ! A98 A(55,47,57) 111.6814 estimate D2E/DX2 ! ! A99 A(56,47,57) 100.5694 estimate D2E/DX2 ! ! A100 A(47,48,49) 109.8877 estimate D2E/DX2 ! ! A101 A(47,48,52) 109.0996 estimate D2E/DX2 ! ! A102 A(47,48,59) 110.0589 estimate D2E/DX2 ! ! A103 A(49,48,52) 110.0692 estimate D2E/DX2 ! ! A104 A(49,48,59) 107.1392 estimate D2E/DX2 ! ! A105 A(52,48,59) 110.5697 estimate D2E/DX2 ! ! A106 A(48,49,50) 110.3316 estimate D2E/DX2 ! ! A107 A(48,49,53) 109.9701 estimate D2E/DX2 ! ! A108 A(48,49,61) 111.6939 estimate D2E/DX2 ! ! A109 A(50,49,53) 108.2436 estimate D2E/DX2 ! ! A110 A(50,49,61) 107.7091 estimate D2E/DX2 ! ! A111 A(53,49,61) 108.796 estimate D2E/DX2 ! ! A112 A(34,50,46) 107.694 estimate D2E/DX2 ! ! A113 A(34,50,49) 111.0245 estimate D2E/DX2 ! ! A114 A(34,50,54) 112.5598 estimate D2E/DX2 ! ! A115 A(46,50,49) 107.3922 estimate D2E/DX2 ! ! A116 A(46,50,54) 109.3335 estimate D2E/DX2 ! ! A117 A(49,50,54) 108.6944 estimate D2E/DX2 ! ! A118 A(46,56,47) 116.0236 estimate D2E/DX2 ! ! A119 A(47,57,58) 108.8516 estimate D2E/DX2 ! ! A120 A(48,59,60) 106.7526 estimate D2E/DX2 ! ! A121 A(49,61,62) 106.9136 estimate D2E/DX2 ! ! A122 A(46,63,64) 124.6845 estimate D2E/DX2 ! ! A123 A(46,63,65) 128.1312 estimate D2E/DX2 ! ! A124 A(46,63,70) 131.952 estimate D2E/DX2 ! ! A125 A(64,63,65) 107.1683 estimate D2E/DX2 ! ! A126 A(64,63,70) 100.2333 estimate D2E/DX2 ! ! A127 A(63,64,66) 120.2173 estimate D2E/DX2 ! ! A128 A(64,66,67) 113.0914 estimate D2E/DX2 ! ! A129 A(64,66,68) 103.6347 estimate D2E/DX2 ! ! A130 A(64,66,69) 109.1989 estimate D2E/DX2 ! ! A131 A(67,66,68) 110.5761 estimate D2E/DX2 ! ! A132 A(67,66,69) 109.774 estimate D2E/DX2 ! ! A133 A(68,66,69) 110.4203 estimate D2E/DX2 ! ! A134 A(39,70,42) 43.2364 estimate D2E/DX2 ! ! A135 A(39,70,63) 88.9786 estimate D2E/DX2 ! ! A136 A(39,70,65) 98.4408 estimate D2E/DX2 ! ! A137 A(40,70,63) 83.7216 estimate D2E/DX2 ! ! A138 A(40,70,65) 93.2021 estimate D2E/DX2 ! ! A139 A(42,70,63) 86.6327 estimate D2E/DX2 ! ! A140 A(42,70,65) 94.6995 estimate D2E/DX2 ! ! D1 D(10,1,5,4) -2.3023 estimate D2E/DX2 ! ! D2 D(10,1,5,8) 178.0758 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 175.9562 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -3.6657 estimate D2E/DX2 ! ! D5 D(5,1,10,2) 7.4347 estimate D2E/DX2 ! ! D6 D(16,1,10,2) -170.9939 estimate D2E/DX2 ! ! D7 D(5,1,16,17) 103.8988 estimate D2E/DX2 ! ! D8 D(5,1,16,18) -74.5082 estimate D2E/DX2 ! ! D9 D(10,1,16,17) -77.6176 estimate D2E/DX2 ! ! D10 D(10,1,16,18) 103.9755 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 170.6894 estimate D2E/DX2 ! ! D12 D(9,2,3,6) 50.0923 estimate D2E/DX2 ! ! D13 D(9,2,3,12) -60.7361 estimate D2E/DX2 ! ! D14 D(10,2,3,4) 51.8536 estimate D2E/DX2 ! ! D15 D(10,2,3,6) -68.7435 estimate D2E/DX2 ! ! D16 D(10,2,3,12) -179.5719 estimate D2E/DX2 ! ! D17 D(11,2,3,4) -57.3945 estimate D2E/DX2 ! ! D18 D(11,2,3,6) -177.9916 estimate D2E/DX2 ! ! D19 D(11,2,3,12) 71.18 estimate D2E/DX2 ! ! D20 D(3,2,10,1) -32.5739 estimate D2E/DX2 ! ! D21 D(9,2,10,1) -155.3235 estimate D2E/DX2 ! ! D22 D(11,2,10,1) 89.3442 estimate D2E/DX2 ! ! D23 D(3,2,11,27) -86.9035 estimate D2E/DX2 ! ! D24 D(9,2,11,27) 44.4922 estimate D2E/DX2 ! ! D25 D(10,2,11,27) 152.8605 estimate D2E/DX2 ! ! D26 D(2,3,4,5) -44.2298 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 77.3663 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -169.9992 estimate D2E/DX2 ! ! D29 D(6,3,4,5) 74.2577 estimate D2E/DX2 ! ! D30 D(6,3,4,7) -164.1463 estimate D2E/DX2 ! ! D31 D(6,3,4,14) -51.5118 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -170.2001 estimate D2E/DX2 ! ! D33 D(12,3,4,7) -48.6041 estimate D2E/DX2 ! ! D34 D(12,3,4,14) 64.0304 estimate D2E/DX2 ! ! D35 D(2,3,12,13) -102.0401 estimate D2E/DX2 ! ! D36 D(4,3,12,13) 24.0401 estimate D2E/DX2 ! ! D37 D(6,3,12,13) 144.1574 estimate D2E/DX2 ! ! D38 D(3,4,5,1) 22.1026 estimate D2E/DX2 ! ! D39 D(3,4,5,8) -158.261 estimate D2E/DX2 ! ! D40 D(7,4,5,1) -100.4531 estimate D2E/DX2 ! ! D41 D(7,4,5,8) 79.1834 estimate D2E/DX2 ! ! D42 D(14,4,5,1) 148.2453 estimate D2E/DX2 ! ! D43 D(14,4,5,8) -32.1183 estimate D2E/DX2 ! ! D44 D(3,4,14,15) 57.6955 estimate D2E/DX2 ! ! D45 D(5,4,14,15) -66.6397 estimate D2E/DX2 ! ! D46 D(7,4,14,15) 176.6065 estimate D2E/DX2 ! ! D47 D(2,11,27,23) 150.2481 estimate D2E/DX2 ! ! D48 D(2,11,27,26) -89.8116 estimate D2E/DX2 ! ! D49 D(2,11,27,31) 32.3751 estimate D2E/DX2 ! ! D50 D(1,16,17,19) 1.399 estimate D2E/DX2 ! ! D51 D(18,16,17,19) -179.9963 estimate D2E/DX2 ! ! D52 D(16,17,19,20) -56.8025 estimate D2E/DX2 ! ! D53 D(16,17,19,21) 66.8994 estimate D2E/DX2 ! ! D54 D(16,17,19,22) -175.089 estimate D2E/DX2 ! ! D55 D(28,23,27,11) -174.3249 estimate D2E/DX2 ! ! D56 D(28,23,27,26) 63.1168 estimate D2E/DX2 ! ! D57 D(28,23,27,31) -56.0772 estimate D2E/DX2 ! ! D58 D(33,23,27,11) 68.5993 estimate D2E/DX2 ! ! D59 D(33,23,27,26) -53.959 estimate D2E/DX2 ! ! D60 D(33,23,27,31) -173.153 estimate D2E/DX2 ! ! D61 D(39,23,27,11) -56.7413 estimate D2E/DX2 ! ! D62 D(39,23,27,26) -179.2997 estimate D2E/DX2 ! ! D63 D(39,23,27,31) 61.5063 estimate D2E/DX2 ! ! D64 D(27,23,33,24) 12.0492 estimate D2E/DX2 ! ! D65 D(28,23,33,24) -107.2177 estimate D2E/DX2 ! ! D66 D(39,23,33,24) 137.8438 estimate D2E/DX2 ! ! D67 D(27,23,39,40) 112.7808 estimate D2E/DX2 ! ! D68 D(27,23,39,41) -65.9025 estimate D2E/DX2 ! ! D69 D(27,23,39,70) 88.9156 estimate D2E/DX2 ! ! D70 D(28,23,39,40) -128.78 estimate D2E/DX2 ! ! D71 D(28,23,39,41) 52.5367 estimate D2E/DX2 ! ! D72 D(28,23,39,70) -152.6452 estimate D2E/DX2 ! ! D73 D(33,23,39,40) -15.4448 estimate D2E/DX2 ! ! D74 D(33,23,39,41) 165.8719 estimate D2E/DX2 ! ! D75 D(33,23,39,70) -39.31 estimate D2E/DX2 ! ! D76 D(32,24,25,26) 60.2387 estimate D2E/DX2 ! ! D77 D(32,24,25,29) -59.8242 estimate D2E/DX2 ! ! D78 D(32,24,25,35) 177.8517 estimate D2E/DX2 ! ! D79 D(33,24,25,26) -66.3602 estimate D2E/DX2 ! ! D80 D(33,24,25,29) 173.5769 estimate D2E/DX2 ! ! D81 D(33,24,25,35) 51.2529 estimate D2E/DX2 ! ! D82 D(34,24,25,26) 172.8015 estimate D2E/DX2 ! ! D83 D(34,24,25,29) 52.7386 estimate D2E/DX2 ! ! D84 D(34,24,25,35) -69.5854 estimate D2E/DX2 ! ! D85 D(25,24,33,23) 49.4457 estimate D2E/DX2 ! ! D86 D(32,24,33,23) -73.9078 estimate D2E/DX2 ! ! D87 D(34,24,33,23) -179.9225 estimate D2E/DX2 ! ! D88 D(25,24,34,50) 75.4094 estimate D2E/DX2 ! ! D89 D(32,24,34,50) -166.9307 estimate D2E/DX2 ! ! D90 D(33,24,34,50) -49.315 estimate D2E/DX2 ! ! D91 D(24,25,26,27) 21.1411 estimate D2E/DX2 ! ! D92 D(24,25,26,30) 141.6917 estimate D2E/DX2 ! ! D93 D(24,25,26,37) -106.3398 estimate D2E/DX2 ! ! D94 D(29,25,26,27) 140.2253 estimate D2E/DX2 ! ! D95 D(29,25,26,30) -99.224 estimate D2E/DX2 ! ! D96 D(29,25,26,37) 12.7444 estimate D2E/DX2 ! ! D97 D(35,25,26,27) -100.4164 estimate D2E/DX2 ! ! D98 D(35,25,26,30) 20.1343 estimate D2E/DX2 ! ! D99 D(35,25,26,37) 132.1027 estimate D2E/DX2 ! ! D100 D(24,25,35,36) 74.1334 estimate D2E/DX2 ! ! D101 D(26,25,35,36) -168.1441 estimate D2E/DX2 ! ! D102 D(29,25,35,36) -48.0115 estimate D2E/DX2 ! ! D103 D(25,26,27,11) -84.974 estimate D2E/DX2 ! ! D104 D(25,26,27,23) 32.7365 estimate D2E/DX2 ! ! D105 D(25,26,27,31) 152.2465 estimate D2E/DX2 ! ! D106 D(30,26,27,11) 153.2417 estimate D2E/DX2 ! ! D107 D(30,26,27,23) -89.0477 estimate D2E/DX2 ! ! D108 D(30,26,27,31) 30.4622 estimate D2E/DX2 ! ! D109 D(37,26,27,11) 42.3376 estimate D2E/DX2 ! ! D110 D(37,26,27,23) 160.0481 estimate D2E/DX2 ! ! D111 D(37,26,27,31) -80.4419 estimate D2E/DX2 ! ! D112 D(25,26,37,38) 54.2379 estimate D2E/DX2 ! ! D113 D(27,26,37,38) -73.8005 estimate D2E/DX2 ! ! D114 D(30,26,37,38) 171.4129 estimate D2E/DX2 ! ! D115 D(24,34,50,46) 130.3232 estimate D2E/DX2 ! ! D116 D(24,34,50,49) -112.3704 estimate D2E/DX2 ! ! D117 D(24,34,50,54) 9.7369 estimate D2E/DX2 ! ! D118 D(23,39,40,42) 153.5136 estimate D2E/DX2 ! ! D119 D(41,39,40,42) -27.6987 estimate D2E/DX2 ! ! D120 D(23,39,70,42) 152.6557 estimate D2E/DX2 ! ! D121 D(23,39,70,63) 66.4858 estimate D2E/DX2 ! ! D122 D(23,39,70,65) 64.7711 estimate D2E/DX2 ! ! D123 D(41,39,70,42) -57.3268 estimate D2E/DX2 ! ! D124 D(41,39,70,63) -143.4967 estimate D2E/DX2 ! ! D125 D(41,39,70,65) -145.2114 estimate D2E/DX2 ! ! D126 D(39,40,42,43) -156.4405 estimate D2E/DX2 ! ! D127 D(39,40,42,44) -38.2696 estimate D2E/DX2 ! ! D128 D(39,40,42,45) 84.5252 estimate D2E/DX2 ! ! D129 D(43,42,70,39) -148.8433 estimate D2E/DX2 ! ! D130 D(43,42,70,63) -56.751 estimate D2E/DX2 ! ! D131 D(43,42,70,65) -51.5135 estimate D2E/DX2 ! ! D132 D(44,42,70,39) -46.1103 estimate D2E/DX2 ! ! D133 D(44,42,70,63) 45.982 estimate D2E/DX2 ! ! D134 D(44,42,70,65) 51.2195 estimate D2E/DX2 ! ! D135 D(45,42,70,39) 101.5337 estimate D2E/DX2 ! ! D136 D(45,42,70,63) -166.374 estimate D2E/DX2 ! ! D137 D(45,42,70,65) -161.1365 estimate D2E/DX2 ! ! D138 D(51,46,50,34) -174.3547 estimate D2E/DX2 ! ! D139 D(51,46,50,49) 66.0051 estimate D2E/DX2 ! ! D140 D(51,46,50,54) -51.7599 estimate D2E/DX2 ! ! D141 D(56,46,50,34) 64.2628 estimate D2E/DX2 ! ! D142 D(56,46,50,49) -55.3774 estimate D2E/DX2 ! ! D143 D(56,46,50,54) -173.1424 estimate D2E/DX2 ! ! D144 D(63,46,50,34) -54.089 estimate D2E/DX2 ! ! D145 D(63,46,50,49) -173.7292 estimate D2E/DX2 ! ! D146 D(63,46,50,54) 68.5058 estimate D2E/DX2 ! ! D147 D(50,46,56,47) 54.3063 estimate D2E/DX2 ! ! D148 D(51,46,56,47) -65.9535 estimate D2E/DX2 ! ! D149 D(63,46,56,47) 177.8355 estimate D2E/DX2 ! ! D150 D(50,46,63,64) -117.4152 estimate D2E/DX2 ! ! D151 D(50,46,63,65) 60.936 estimate D2E/DX2 ! ! D152 D(50,46,63,70) 38.4472 estimate D2E/DX2 ! ! D153 D(51,46,63,64) 2.1063 estimate D2E/DX2 ! ! D154 D(51,46,63,65) -179.5425 estimate D2E/DX2 ! ! D155 D(51,46,63,70) 157.9687 estimate D2E/DX2 ! ! D156 D(56,46,63,64) 118.8037 estimate D2E/DX2 ! ! D157 D(56,46,63,65) -62.845 estimate D2E/DX2 ! ! D158 D(56,46,63,70) -85.3339 estimate D2E/DX2 ! ! D159 D(55,47,48,49) 165.4929 estimate D2E/DX2 ! ! D160 D(55,47,48,52) 44.7331 estimate D2E/DX2 ! ! D161 D(55,47,48,59) -76.751 estimate D2E/DX2 ! ! D162 D(56,47,48,49) 50.2386 estimate D2E/DX2 ! ! D163 D(56,47,48,52) -70.5213 estimate D2E/DX2 ! ! D164 D(56,47,48,59) 167.9946 estimate D2E/DX2 ! ! D165 D(57,47,48,49) -65.2991 estimate D2E/DX2 ! ! D166 D(57,47,48,52) 173.9411 estimate D2E/DX2 ! ! D167 D(57,47,48,59) 52.457 estimate D2E/DX2 ! ! D168 D(48,47,56,46) -50.8681 estimate D2E/DX2 ! ! D169 D(55,47,56,46) -171.9464 estimate D2E/DX2 ! ! D170 D(57,47,56,46) 72.974 estimate D2E/DX2 ! ! D171 D(48,47,57,58) -51.1897 estimate D2E/DX2 ! ! D172 D(55,47,57,58) 78.2426 estimate D2E/DX2 ! ! D173 D(56,47,57,58) -174.1927 estimate D2E/DX2 ! ! D174 D(47,48,49,50) -53.9204 estimate D2E/DX2 ! ! D175 D(47,48,49,53) 65.4112 estimate D2E/DX2 ! ! D176 D(47,48,49,61) -173.6912 estimate D2E/DX2 ! ! D177 D(52,48,49,50) 66.2531 estimate D2E/DX2 ! ! D178 D(52,48,49,53) -174.4153 estimate D2E/DX2 ! ! D179 D(52,48,49,61) -53.5177 estimate D2E/DX2 ! ! D180 D(59,48,49,50) -173.4747 estimate D2E/DX2 ! ! D181 D(59,48,49,53) -54.1431 estimate D2E/DX2 ! ! D182 D(59,48,49,61) 66.7545 estimate D2E/DX2 ! ! D183 D(47,48,59,60) 83.6915 estimate D2E/DX2 ! ! D184 D(49,48,59,60) -156.8642 estimate D2E/DX2 ! ! D185 D(52,48,59,60) -36.9116 estimate D2E/DX2 ! ! D186 D(48,49,50,34) -61.5446 estimate D2E/DX2 ! ! D187 D(48,49,50,46) 55.9459 estimate D2E/DX2 ! ! D188 D(48,49,50,54) 174.1256 estimate D2E/DX2 ! ! D189 D(53,49,50,34) 178.0817 estimate D2E/DX2 ! ! D190 D(53,49,50,46) -64.4278 estimate D2E/DX2 ! ! D191 D(53,49,50,54) 53.7519 estimate D2E/DX2 ! ! D192 D(61,49,50,34) 60.6053 estimate D2E/DX2 ! ! D193 D(61,49,50,46) 178.0958 estimate D2E/DX2 ! ! D194 D(61,49,50,54) -63.7245 estimate D2E/DX2 ! ! D195 D(48,49,61,62) -63.2786 estimate D2E/DX2 ! ! D196 D(50,49,61,62) 175.4179 estimate D2E/DX2 ! ! D197 D(53,49,61,62) 58.3 estimate D2E/DX2 ! ! D198 D(46,63,64,66) -13.9758 estimate D2E/DX2 ! ! D199 D(65,63,64,66) 167.3815 estimate D2E/DX2 ! ! D200 D(70,63,64,66) -175.9745 estimate D2E/DX2 ! ! D201 D(46,63,70,39) -84.8543 estimate D2E/DX2 ! ! D202 D(46,63,70,40) -104.7113 estimate D2E/DX2 ! ! D203 D(46,63,70,42) -128.0633 estimate D2E/DX2 ! ! D204 D(64,63,70,39) 75.1654 estimate D2E/DX2 ! ! D205 D(64,63,70,40) 55.3083 estimate D2E/DX2 ! ! D206 D(64,63,70,42) 31.9563 estimate D2E/DX2 ! ! D207 D(63,64,66,67) 34.7194 estimate D2E/DX2 ! ! D208 D(63,64,66,68) 154.4922 estimate D2E/DX2 ! ! D209 D(63,64,66,69) -87.8215 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 420 maximum allowed number of steps= 420. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 16 23:57:56 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 C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.499019 0.077728 1.638183 2 6 0 -3.298036 -1.435162 -0.193675 3 6 0 -4.482751 -0.672669 -0.865813 4 6 0 -4.407156 0.845282 -0.546402 5 6 0 -4.091585 1.037562 0.909832 6 1 0 -5.427865 -1.112851 -0.462703 7 1 0 -3.631551 1.355460 -1.172190 8 1 0 -4.361519 2.004363 1.356787 9 1 0 -3.421180 -2.541306 -0.267961 10 8 0 -3.153296 -1.180429 1.187762 11 8 0 -1.998130 -1.001545 -0.534675 12 8 0 -4.557650 -0.990531 -2.227694 13 1 0 -4.185744 -0.278105 -2.734716 14 8 0 -5.560920 1.541476 -0.934760 15 1 0 -6.308572 1.152211 -0.497322 16 6 0 -3.092449 0.276836 3.073618 17 8 0 -3.762621 -0.226279 4.136348 18 8 0 -2.137566 0.931030 3.441517 19 6 0 -4.909521 -1.019634 3.920082 20 1 0 -5.667223 -0.491764 3.331029 21 1 0 -4.655645 -1.969657 3.438146 22 1 0 -5.272308 -1.195180 4.936665 23 6 0 -0.415006 -0.415290 -2.204540 24 6 0 0.923150 -1.070454 -0.332869 25 6 0 0.933550 -2.520028 -0.889845 26 6 0 -0.516412 -2.832407 -1.390882 27 6 0 -1.357186 -1.539266 -1.687334 28 1 0 0.039343 -0.745829 -3.172842 29 1 0 1.232442 -3.225644 -0.075665 30 1 0 -0.473937 -3.435067 -2.330862 31 1 0 -2.118038 -1.774949 -2.471121 32 1 0 0.188192 -1.018672 0.513609 33 8 0 0.692629 -0.125251 -1.365547 34 8 0 2.038519 -0.555237 0.324571 35 8 0 1.791519 -2.681393 -1.991148 36 1 0 2.682777 -2.675183 -1.642594 37 8 0 -1.185690 -3.707413 -0.526806 38 1 0 -1.156936 -3.339508 0.349532 39 6 0 -1.206948 0.871622 -2.487806 40 8 0 -0.982804 1.995201 -1.689180 41 8 0 -2.044926 0.984111 -3.354250 42 6 0 -1.270588 3.248084 -2.355212 43 1 0 -0.671400 3.995537 -1.820360 44 1 0 -0.970427 3.242460 -3.410026 45 1 0 -2.340800 3.471241 -2.269617 46 6 0 3.586322 1.281094 0.098319 47 6 0 4.991727 0.456086 1.859809 48 6 0 4.759081 -1.027303 1.425737 49 6 0 4.405687 -1.086163 -0.082144 50 6 0 3.202284 -0.148644 -0.392668 51 1 0 4.439963 1.641556 -0.541287 52 1 0 3.925980 -1.459159 2.031857 53 1 0 5.280840 -0.747584 -0.693635 54 1 0 3.039550 -0.128920 -1.497949 55 1 0 4.991741 0.574383 2.968543 56 8 0 3.966315 1.330275 1.473458 57 8 0 6.092911 1.079519 1.275407 58 1 0 6.855171 0.527078 1.391403 59 8 0 5.942852 -1.775760 1.605206 60 1 0 5.960998 -2.044420 2.513504 61 8 0 4.047782 -2.392054 -0.483911 62 1 0 4.812607 -2.939417 -0.356764 63 6 0 2.432164 2.285726 -0.004142 64 8 0 2.442757 3.397106 -0.782282 65 8 0 1.344305 2.243937 0.550095 66 6 0 3.654441 3.862427 -1.341324 67 1 0 4.341872 3.049770 -1.618239 68 1 0 3.333796 4.413414 -2.228890 69 1 0 4.143986 4.535425 -0.630136 70 19 0 -0.849451 1.983880 0.555494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1298086 0.0592847 0.0583250 Leave Link 202 at Thu Oct 16 23:57:56 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5991.5711417032 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= 70 NActive= 70 NUniq= 70 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 16 23:57:56 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 1.07D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 638 638 643 644 648 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 16 23:57:58 2014, MaxMem= 1048576000 cpu: 13.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 16 23:57:59 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.71765929147 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Oct 16 23:58:10 2014, MaxMem= 1048576000 cpu: 89.6 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.04025560172 DIIS: error= 1.51D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.04025560172 IErMin= 1 ErrMin= 1.51D-02 ErrMax= 1.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D+00 BMatP= 1.12D+00 IDIUse=3 WtCom= 8.49D-01 WtEn= 1.51D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.182 Goal= None Shift= 0.000 GapD= 0.182 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.47D-03 MaxDP=2.42D-01 OVMax= 3.56D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.73D-03 CP: 9.95D-01 E= -2771.19820632811 Delta-E= -0.157950726385 Rises=F Damp=T DIIS: error= 8.32D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.19820632811 IErMin= 2 ErrMin= 8.32D-03 ErrMax= 8.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-01 BMatP= 1.12D+00 IDIUse=3 WtCom= 9.17D-01 WtEn= 8.32D-02 Coeff-Com: 0.248D+00 0.752D+00 Coeff-En: 0.409D+00 0.591D+00 Coeff: 0.262D+00 0.738D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.09D-03 MaxDP=8.09D-02 DE=-1.58D-01 OVMax= 2.48D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 9.27D-04 CP: 9.91D-01 6.66D-01 E= -2771.76614378083 Delta-E= -0.567937452724 Rises=F Damp=F DIIS: error= 7.26D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.76614378083 IErMin= 3 ErrMin= 7.26D-03 ErrMax= 7.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-01 BMatP= 2.09D-01 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.26D-02 Coeff-Com: 0.844D-01 0.454D+00 0.462D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.783D-01 0.421D+00 0.501D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=6.49D-04 MaxDP=6.27D-02 DE=-5.68D-01 OVMax= 1.11D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 3.76D-04 CP: 9.94D-01 7.42D-01 4.49D-01 E= -2771.86939706715 Delta-E= -0.103253286316 Rises=F Damp=F DIIS: error= 3.30D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.86939706715 IErMin= 4 ErrMin= 3.30D-03 ErrMax= 3.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-02 BMatP= 1.47D-01 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.30D-02 Coeff-Com: 0.759D-02 0.129D+00 0.311D+00 0.552D+00 Coeff-En: 0.000D+00 0.000D+00 0.154D+00 0.846D+00 Coeff: 0.734D-02 0.125D+00 0.306D+00 0.562D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.35D-04 MaxDP=2.43D-02 DE=-1.03D-01 OVMax= 4.85D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.35D-04 CP: 9.94D-01 7.31D-01 5.56D-01 5.66D-01 E= -2771.88706287758 Delta-E= -0.017665810434 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.88706287758 IErMin= 5 ErrMin= 1.03D-03 ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-03 BMatP= 2.64D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: -0.203D-02 0.290D-01 0.123D+00 0.331D+00 0.518D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.715D-01 0.929D+00 Coeff: -0.201D-02 0.287D-01 0.122D+00 0.329D+00 0.522D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=8.27D-05 MaxDP=7.45D-03 DE=-1.77D-02 OVMax= 1.62D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 4.01D-05 CP: 9.93D-01 7.33D-01 5.63D-01 6.41D-01 5.13D-01 E= -2771.88913129721 Delta-E= -0.002068419622 Rises=F Damp=F DIIS: error= 3.23D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.88913129721 IErMin= 6 ErrMin= 3.23D-04 ErrMax= 3.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-04 BMatP= 2.70D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.23D-03 Coeff-Com: -0.165D-02 0.369D-02 0.382D-01 0.129D+00 0.293D+00 0.538D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.165D-02 0.368D-02 0.381D-01 0.129D+00 0.292D+00 0.539D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.24D-05 MaxDP=2.02D-03 DE=-2.07D-03 OVMax= 3.46D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.49D-05 CP: 9.93D-01 7.33D-01 5.63D-01 6.46D-01 5.64D-01 CP: 6.22D-01 E= -2771.88926001483 Delta-E= -0.000128717626 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.88926001483 IErMin= 7 ErrMin= 1.19D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-05 BMatP= 2.10D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: -0.845D-03-0.618D-03 0.128D-01 0.506D-01 0.142D+00 0.360D+00 Coeff-Com: 0.435D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.148D+00 Coeff-En: 0.852D+00 Coeff: -0.844D-03-0.617D-03 0.128D-01 0.506D-01 0.142D+00 0.360D+00 Coeff: 0.436D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=8.84D-06 MaxDP=7.97D-04 DE=-1.29D-04 OVMax= 1.41D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.41D-06 CP: 9.93D-01 7.33D-01 5.63D-01 6.47D-01 5.72D-01 CP: 6.52D-01 5.00D-01 E= -2771.88929137232 Delta-E= -0.000031357493 Rises=F Damp=F DIIS: error= 3.17D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.88929137232 IErMin= 8 ErrMin= 3.17D-05 ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 4.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-03-0.719D-03 0.360D-02 0.149D-01 0.517D-01 0.145D+00 Coeff-Com: 0.233D+00 0.553D+00 Coeff: -0.243D-03-0.719D-03 0.360D-02 0.149D-01 0.517D-01 0.145D+00 Coeff: 0.233D+00 0.553D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=2.19D-04 DE=-3.14D-05 OVMax= 2.64D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 9.93D-01 7.33D-01 5.63D-01 6.47D-01 5.74D-01 CP: 6.53D-01 5.30D-01 6.65D-01 E= -2771.88929279507 Delta-E= -0.000001422744 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.88929279507 IErMin= 9 ErrMin= 1.41D-05 ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 2.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-05-0.321D-03 0.400D-03 0.126D-02 0.100D-01 0.307D-01 Coeff-Com: 0.671D-01 0.305D+00 0.586D+00 Coeff: 0.181D-05-0.321D-03 0.400D-03 0.126D-02 0.100D-01 0.307D-01 Coeff: 0.671D-01 0.305D+00 0.586D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=7.86D-07 MaxDP=7.04D-05 DE=-1.42D-06 OVMax= 8.98D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.39D-07 CP: 9.93D-01 7.33D-01 5.63D-01 6.46D-01 5.75D-01 CP: 6.56D-01 5.35D-01 7.06D-01 6.90D-01 E= -2771.88929297292 Delta-E= -0.000000177854 Rises=F Damp=F DIIS: error= 3.04D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.88929297292 IErMin=10 ErrMin= 3.04D-06 ErrMax= 3.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-08 BMatP= 2.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-04-0.120D-03-0.384D-04-0.551D-03 0.134D-02 0.446D-02 Coeff-Com: 0.160D-01 0.120D+00 0.328D+00 0.531D+00 Coeff: 0.211D-04-0.120D-03-0.384D-04-0.551D-03 0.134D-02 0.446D-02 Coeff: 0.160D-01 0.120D+00 0.328D+00 0.531D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=2.40D-05 DE=-1.78D-07 OVMax= 5.51D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 9.93D-01 7.33D-01 5.63D-01 6.46D-01 5.75D-01 CP: 6.56D-01 5.36D-01 7.23D-01 7.26D-01 6.56D-01 E= -2771.88929299571 Delta-E= -0.000000022790 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.88929299571 IErMin=11 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 2.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-04-0.319D-04-0.617D-04-0.449D-03-0.324D-03-0.902D-03 Coeff-Com: 0.136D-02 0.324D-01 0.112D+00 0.287D+00 0.569D+00 Coeff: 0.122D-04-0.319D-04-0.617D-04-0.449D-03-0.324D-03-0.902D-03 Coeff: 0.136D-02 0.324D-01 0.112D+00 0.287D+00 0.569D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=1.18D-05 DE=-2.28D-08 OVMax= 2.85D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.57D-08 CP: 9.93D-01 7.33D-01 5.63D-01 6.46D-01 5.75D-01 CP: 6.56D-01 5.36D-01 7.24D-01 7.36D-01 7.32D-01 CP: 6.54D-01 E= -2771.88929299758 Delta-E= -0.000000001864 Rises=F Damp=F DIIS: error= 3.90D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.88929299758 IErMin=12 ErrMin= 3.90D-07 ErrMax= 3.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-10 BMatP= 2.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.513D-05-0.560D-05-0.383D-04-0.231D-03-0.418D-03-0.127D-02 Coeff-Com: -0.144D-02 0.442D-02 0.272D-01 0.114D+00 0.374D+00 0.484D+00 Coeff: 0.513D-05-0.560D-05-0.383D-04-0.231D-03-0.418D-03-0.127D-02 Coeff: -0.144D-02 0.442D-02 0.272D-01 0.114D+00 0.374D+00 0.484D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.69D-08 MaxDP=3.78D-06 DE=-1.86D-09 OVMax= 8.25D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.86D-08 CP: 9.93D-01 7.33D-01 5.63D-01 6.46D-01 5.75D-01 CP: 6.56D-01 5.36D-01 7.25D-01 7.40D-01 7.31D-01 CP: 7.29D-01 5.90D-01 E= -2771.88929299829 Delta-E= -0.000000000717 Rises=F Damp=F DIIS: error= 7.02D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2771.88929299829 IErMin=13 ErrMin= 7.02D-08 ErrMax= 7.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 6.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.924D-06 0.322D-06-0.791D-05-0.490D-04-0.127D-03-0.424D-03 Coeff-Com: -0.713D-03-0.117D-02 0.214D-03 0.198D-01 0.106D+00 0.201D+00 Coeff-Com: 0.675D+00 Coeff: 0.924D-06 0.322D-06-0.791D-05-0.490D-04-0.127D-03-0.424D-03 Coeff: -0.713D-03-0.117D-02 0.214D-03 0.198D-01 0.106D+00 0.201D+00 Coeff: 0.675D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=9.16D-09 MaxDP=5.15D-07 DE=-7.17D-10 OVMax= 1.05D-06 SCF Done: E(RB3LYP) = -2771.88929300 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0070 KE= 2.752688704251D+03 PE=-1.846261316835D+04 EE= 6.946464029396D+03 Leave Link 502 at Fri Oct 17 00:02:06 2014, MaxMem= 1048576000 cpu: 1880.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -129.83226 -19.31944 -19.31062 -19.30673 -19.29227 Alpha occ. eigenvalues -- -19.29181 -19.28526 -19.27386 -19.27222 -19.27132 Alpha occ. eigenvalues -- -19.26838 -19.26609 -19.25647 -19.25593 -19.25463 Alpha occ. eigenvalues -- -19.25063 -19.24804 -19.24604 -19.23173 -13.27084 Alpha occ. eigenvalues -- -10.61270 -10.61186 -10.61180 -10.45146 -10.44249 Alpha occ. eigenvalues -- -10.43145 -10.41619 -10.40163 -10.38968 -10.38937 Alpha occ. eigenvalues -- -10.38586 -10.37784 -10.37145 -10.36891 -10.36673 Alpha occ. eigenvalues -- -10.36245 -10.36088 -10.36049 -10.35238 -10.34994 Alpha occ. eigenvalues -- -10.34268 -10.34256 -10.33107 -10.31386 -1.45001 Alpha occ. eigenvalues -- -1.23214 -1.22842 -1.22529 -1.20896 -1.20150 Alpha occ. eigenvalues -- -1.18637 -1.16133 -1.15661 -1.15151 -1.14426 Alpha occ. eigenvalues -- -1.14222 -1.13731 -1.13280 -1.13071 -1.12690 Alpha occ. eigenvalues -- -1.11888 -1.11467 -1.10548 -0.92680 -0.91673 Alpha occ. eigenvalues -- -0.90856 -0.87844 -0.87483 -0.86811 -0.84062 Alpha occ. eigenvalues -- -0.83599 -0.82321 -0.81904 -0.81687 -0.81654 Alpha occ. eigenvalues -- -0.79210 -0.78846 -0.78403 -0.77185 -0.75971 Alpha occ. eigenvalues -- -0.74756 -0.71994 -0.71064 -0.69552 -0.68633 Alpha occ. eigenvalues -- -0.67477 -0.66635 -0.65774 -0.65632 -0.65399 Alpha occ. eigenvalues -- -0.65058 -0.64294 -0.63875 -0.63450 -0.62866 Alpha occ. eigenvalues -- -0.61972 -0.61691 -0.61438 -0.61057 -0.60684 Alpha occ. eigenvalues -- -0.59633 -0.59572 -0.59122 -0.58949 -0.58390 Alpha occ. eigenvalues -- -0.57964 -0.57669 -0.57136 -0.56996 -0.56755 Alpha occ. eigenvalues -- -0.56677 -0.55995 -0.55596 -0.54570 -0.54448 Alpha occ. eigenvalues -- -0.53735 -0.53126 -0.52802 -0.52356 -0.52076 Alpha occ. eigenvalues -- -0.51796 -0.51363 -0.50464 -0.50303 -0.50239 Alpha occ. eigenvalues -- -0.49285 -0.48970 -0.48809 -0.48197 -0.47693 Alpha occ. eigenvalues -- -0.47525 -0.46687 -0.46470 -0.46122 -0.46011 Alpha occ. eigenvalues -- -0.45189 -0.44921 -0.44319 -0.43838 -0.43633 Alpha occ. eigenvalues -- -0.43223 -0.43012 -0.42213 -0.41481 -0.41050 Alpha occ. eigenvalues -- -0.40664 -0.40291 -0.40174 -0.39608 -0.39150 Alpha occ. eigenvalues -- -0.39110 -0.38785 -0.38579 -0.37984 -0.37773 Alpha occ. eigenvalues -- -0.36051 -0.35986 -0.35436 -0.34533 Alpha virt. eigenvalues -- -0.13881 -0.13473 -0.13145 -0.11035 -0.10240 Alpha virt. eigenvalues -- -0.08318 -0.07496 -0.07017 -0.05060 -0.04453 Alpha virt. eigenvalues -- -0.03684 -0.03511 -0.02124 -0.02074 -0.01387 Alpha virt. eigenvalues -- -0.01036 -0.00917 -0.00374 0.00059 0.00470 Alpha virt. eigenvalues -- 0.01172 0.01488 0.01556 0.02037 0.02679 Alpha virt. eigenvalues -- 0.02979 0.03163 0.03422 0.03962 0.04087 Alpha virt. eigenvalues -- 0.04532 0.04657 0.04917 0.05293 0.05579 Alpha virt. eigenvalues -- 0.05914 0.06109 0.06346 0.06839 0.06971 Alpha virt. eigenvalues -- 0.07074 0.07385 0.07661 0.07887 0.08087 Alpha virt. eigenvalues -- 0.08410 0.08573 0.08907 0.09089 0.09505 Alpha virt. eigenvalues -- 0.09817 0.10294 0.10596 0.10908 0.11235 Alpha virt. eigenvalues -- 0.11842 0.12032 0.12806 0.12940 0.13366 Alpha virt. eigenvalues -- 0.14030 0.15215 0.15282 0.15798 0.16289 Alpha virt. eigenvalues -- 0.16816 0.17087 0.18212 0.18675 0.19228 Alpha virt. eigenvalues -- 0.19471 0.19698 0.20005 0.21388 0.21562 Alpha virt. eigenvalues -- 0.22459 0.22832 0.23610 0.24116 0.25425 Alpha virt. eigenvalues -- 0.25938 0.26488 0.28177 0.28390 0.30886 Alpha virt. eigenvalues -- 0.32369 0.32925 0.34064 0.38080 0.38672 Alpha virt. eigenvalues -- 0.39159 0.40234 0.40864 0.41524 0.41823 Alpha virt. eigenvalues -- 0.42355 0.42424 0.43071 0.43575 0.44199 Alpha virt. eigenvalues -- 0.44262 0.44621 0.44933 0.45253 0.45831 Alpha virt. eigenvalues -- 0.46033 0.46426 0.47247 0.47860 0.48015 Alpha virt. eigenvalues -- 0.48562 0.48857 0.49311 0.49717 0.50064 Alpha virt. eigenvalues -- 0.50309 0.50710 0.51127 0.51245 0.52141 Alpha virt. eigenvalues -- 0.52895 0.52942 0.53530 0.54408 0.55260 Alpha virt. eigenvalues -- 0.55839 0.56583 0.57142 0.57396 0.57901 Alpha virt. eigenvalues -- 0.58259 0.58974 0.59485 0.60849 0.61304 Alpha virt. eigenvalues -- 0.62047 0.62440 0.62876 0.63547 0.64852 Alpha virt. eigenvalues -- 0.65240 0.65789 0.66548 0.67550 0.68297 Alpha virt. eigenvalues -- 0.68866 0.69273 0.69688 0.70042 0.70454 Alpha virt. eigenvalues -- 0.70647 0.71166 0.71962 0.72582 0.73216 Alpha virt. eigenvalues -- 0.73293 0.73456 0.73691 0.74188 0.74713 Alpha virt. eigenvalues -- 0.75412 0.75845 0.76016 0.76103 0.76403 Alpha virt. eigenvalues -- 0.76629 0.77007 0.77321 0.78108 0.78169 Alpha virt. eigenvalues -- 0.78743 0.79173 0.79612 0.80014 0.80351 Alpha virt. eigenvalues -- 0.81001 0.81515 0.82054 0.82294 0.83454 Alpha virt. eigenvalues -- 0.83874 0.84760 0.84781 0.85354 0.86750 Alpha virt. eigenvalues -- 0.87406 0.87667 0.87804 0.88699 0.89693 Alpha virt. eigenvalues -- 0.89920 0.90386 0.90673 0.91935 0.92206 Alpha virt. eigenvalues -- 0.92308 0.93284 0.93369 0.93959 0.94421 Alpha virt. eigenvalues -- 0.94809 0.95281 0.95751 0.96180 0.96737 Alpha virt. eigenvalues -- 0.97261 0.97648 0.98236 0.99251 0.99950 Alpha virt. eigenvalues -- 1.00363 1.00949 1.01494 1.01653 1.02485 Alpha virt. eigenvalues -- 1.03477 1.03981 1.04501 1.04680 1.05159 Alpha virt. eigenvalues -- 1.05903 1.07159 1.07736 1.07918 1.08622 Alpha virt. eigenvalues -- 1.09746 1.10565 1.11842 1.12766 1.13332 Alpha virt. eigenvalues -- 1.14097 1.14341 1.15102 1.15446 1.15993 Alpha virt. eigenvalues -- 1.16500 1.17764 1.18699 1.19058 1.19968 Alpha virt. eigenvalues -- 1.20624 1.20947 1.22054 1.23283 1.23948 Alpha virt. eigenvalues -- 1.25091 1.25590 1.26140 1.26973 1.27562 Alpha virt. eigenvalues -- 1.28654 1.29431 1.29620 1.31252 1.31588 Alpha virt. eigenvalues -- 1.32847 1.33284 1.33973 1.35027 1.35965 Alpha virt. eigenvalues -- 1.36777 1.37773 1.38324 1.38810 1.38975 Alpha virt. eigenvalues -- 1.39947 1.40823 1.41482 1.42717 1.43074 Alpha virt. eigenvalues -- 1.44478 1.45501 1.46151 1.47169 1.48198 Alpha virt. eigenvalues -- 1.49670 1.49743 1.50702 1.51902 1.52188 Alpha virt. eigenvalues -- 1.52677 1.53300 1.53672 1.54509 1.55781 Alpha virt. eigenvalues -- 1.56510 1.56982 1.57519 1.58606 1.59195 Alpha virt. eigenvalues -- 1.59621 1.60489 1.61127 1.61179 1.61876 Alpha virt. eigenvalues -- 1.62762 1.63091 1.63312 1.63969 1.65690 Alpha virt. eigenvalues -- 1.66185 1.67017 1.67283 1.67705 1.68178 Alpha virt. eigenvalues -- 1.68958 1.69448 1.69751 1.69819 1.70814 Alpha virt. eigenvalues -- 1.71194 1.71989 1.72545 1.72811 1.73183 Alpha virt. eigenvalues -- 1.73741 1.73890 1.74835 1.75151 1.75429 Alpha virt. eigenvalues -- 1.76303 1.76965 1.77937 1.78408 1.78997 Alpha virt. eigenvalues -- 1.79721 1.80002 1.80579 1.81204 1.81739 Alpha virt. eigenvalues -- 1.82522 1.83765 1.84314 1.84714 1.86117 Alpha virt. eigenvalues -- 1.87126 1.87343 1.88167 1.88858 1.89236 Alpha virt. eigenvalues -- 1.89448 1.90532 1.91561 1.92106 1.92243 Alpha virt. eigenvalues -- 1.93476 1.94223 1.94877 1.94969 1.95724 Alpha virt. eigenvalues -- 1.96849 1.97333 1.97960 1.98708 1.99155 Alpha virt. eigenvalues -- 1.99340 1.99615 1.99836 2.01161 2.01424 Alpha virt. eigenvalues -- 2.01866 2.02468 2.02966 2.03632 2.04166 Alpha virt. eigenvalues -- 2.05010 2.05187 2.05530 2.06286 2.07149 Alpha virt. eigenvalues -- 2.07912 2.07997 2.08785 2.08919 2.10684 Alpha virt. eigenvalues -- 2.11061 2.12780 2.14114 2.15462 2.15888 Alpha virt. eigenvalues -- 2.16282 2.16370 2.17359 2.17784 2.18525 Alpha virt. eigenvalues -- 2.19573 2.20375 2.20645 2.20973 2.21370 Alpha virt. eigenvalues -- 2.22406 2.25087 2.26782 2.27369 2.27824 Alpha virt. eigenvalues -- 2.28790 2.30775 2.31059 2.32417 2.33170 Alpha virt. eigenvalues -- 2.35075 2.35507 2.36402 2.36840 2.37486 Alpha virt. eigenvalues -- 2.38489 2.39176 2.39881 2.40185 2.42176 Alpha virt. eigenvalues -- 2.43011 2.43228 2.44027 2.44388 2.45353 Alpha virt. eigenvalues -- 2.45695 2.46724 2.47388 2.48635 2.48998 Alpha virt. eigenvalues -- 2.50556 2.51313 2.52129 2.52718 2.54010 Alpha virt. eigenvalues -- 2.54832 2.55492 2.57159 2.58141 2.58491 Alpha virt. eigenvalues -- 2.59217 2.60173 2.60760 2.60855 2.61648 Alpha virt. eigenvalues -- 2.62972 2.65347 2.66173 2.66612 2.67699 Alpha virt. eigenvalues -- 2.71340 2.72242 2.73086 2.73567 2.75955 Alpha virt. eigenvalues -- 2.77381 2.77611 2.78929 2.80287 2.80800 Alpha virt. eigenvalues -- 2.81652 2.82536 2.84621 2.85643 2.87926 Alpha virt. eigenvalues -- 2.88960 2.90315 2.91417 2.92335 2.93672 Alpha virt. eigenvalues -- 2.94876 2.95977 2.98183 2.98772 3.00454 Alpha virt. eigenvalues -- 3.00922 3.03274 3.04932 3.05511 3.14684 Alpha virt. eigenvalues -- 3.69622 3.73061 3.73237 3.75954 3.77340 Alpha virt. eigenvalues -- 3.82137 3.83630 3.87102 3.90461 3.93370 Alpha virt. eigenvalues -- 3.94426 3.96938 4.00519 4.01795 4.03302 Alpha virt. eigenvalues -- 4.08385 4.11555 4.13430 4.16280 4.17475 Alpha virt. eigenvalues -- 4.17660 4.20105 4.21152 4.22461 4.23608 Alpha virt. eigenvalues -- 4.24452 4.32298 4.35360 4.37867 4.42387 Alpha virt. eigenvalues -- 4.46515 4.50002 4.51741 4.54120 4.56004 Alpha virt. eigenvalues -- 4.57955 4.59392 4.67834 4.84106 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.287632 2 C 0.288884 3 C 0.098090 4 C 0.073519 5 C -0.264001 6 H 0.159153 7 H 0.161636 8 H 0.196773 9 H 0.199818 10 O -0.494183 11 O -0.521680 12 O -0.616782 13 H 0.427284 14 O -0.602542 15 H 0.405328 16 C 0.557212 17 O -0.385168 18 O -0.425533 19 C -0.245455 20 H 0.161925 21 H 0.176947 22 H 0.201568 23 C 0.045130 24 C 0.347235 25 C 0.055598 26 C 0.120859 27 C 0.049118 28 H 0.218695 29 H 0.158668 30 H 0.193146 31 H 0.199446 32 H 0.144994 33 O -0.511540 34 O -0.493947 35 O -0.656944 36 H 0.444691 37 O -0.606664 38 H 0.408262 39 C 0.642075 40 O -0.520978 41 O -0.452908 42 C -0.259959 43 H 0.196581 44 H 0.211927 45 H 0.203872 46 C 0.050356 47 C 0.322178 48 C 0.059599 49 C 0.127722 50 C 0.061793 51 H 0.169824 52 H 0.168176 53 H 0.155602 54 H 0.188396 55 H 0.149887 56 O -0.470554 57 O -0.606904 58 H 0.409405 59 O -0.631004 60 H 0.420670 61 O -0.651881 62 H 0.432146 63 C 0.662520 64 O -0.420434 65 O -0.495014 66 C -0.248248 67 H 0.169224 68 H 0.190597 69 H 0.198176 70 K 0.609988 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.287632 2 C 0.488701 3 C 0.257243 4 C 0.235155 5 C -0.067228 10 O -0.494183 11 O -0.521680 12 O -0.189498 14 O -0.197215 16 C 0.557212 17 O -0.385168 18 O -0.425533 19 C 0.294984 23 C 0.263825 24 C 0.492230 25 C 0.214265 26 C 0.314005 27 C 0.248563 33 O -0.511540 34 O -0.493947 35 O -0.212253 37 O -0.198402 39 C 0.642075 40 O -0.520978 41 O -0.452908 42 C 0.352421 46 C 0.220180 47 C 0.472065 48 C 0.227775 49 C 0.283324 50 C 0.250189 56 O -0.470554 57 O -0.197499 59 O -0.210335 61 O -0.219735 63 C 0.662520 64 O -0.420434 65 O -0.495014 66 C 0.309749 70 K 0.609988 Electronic spatial extent (au): = 20650.6801 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1371 Y= 2.3972 Z= 0.5693 Tot= 3.2616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -132.5024 YY= -204.6789 ZZ= -224.0106 XY= -5.6631 XZ= -10.9683 YZ= -23.8157 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 54.5616 YY= -17.6149 ZZ= -36.9467 XY= -5.6631 XZ= -10.9683 YZ= -23.8157 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 133.7974 YYY= 44.9482 ZZZ= 28.0810 XYY= 67.9766 XXY= -86.9464 XXZ= 193.9465 XZZ= 61.3894 YZZ= -42.5271 YYZ= -6.4972 XYZ= -34.1754 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12405.8606 YYYY= -4579.1521 ZZZZ= -4587.0259 XXXY= -377.8445 XXXZ= -262.4263 YYYX= -207.6869 YYYZ= -141.8540 ZZZX= 17.9460 ZZZY= -143.6620 XXYY= -3117.5433 XXZZ= -2839.9097 YYZZ= -1446.6217 XXYZ= -300.6143 YYXZ= -97.3984 ZZXY= -18.7402 N-N= 5.991571141703D+03 E-N=-1.846261309311D+04 KE= 2.752688704251D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 17 00:02:07 2014, MaxMem= 1048576000 cpu: 2.9 (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 Fri Oct 17 00:02:08 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 17 00:02:08 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 Fri Oct 17 00:03:03 2014, MaxMem= 1048576000 cpu: 435.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.40795067D-01 9.43148334D-01 2.23995445D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003927935 -0.009062144 0.002357321 2 6 0.003986243 -0.007631259 0.012173250 3 6 0.000074029 -0.005537234 0.007431107 4 6 0.005530442 0.000276088 -0.008864381 5 6 0.003043955 0.003726289 0.005324594 6 1 0.011411818 0.008795160 0.006932796 7 1 -0.003721013 -0.012987656 0.006540132 8 1 0.003617863 -0.007543354 -0.001735963 9 1 0.003156949 0.014781775 -0.006420731 10 8 -0.032180152 0.007525000 0.034052335 11 8 0.008416990 0.000845402 -0.028706723 12 8 -0.001486400 -0.012519682 0.001714267 13 1 0.009329001 0.015929333 -0.013974733 14 8 0.006391851 0.010722811 -0.012098095 15 1 -0.019291445 -0.007881052 0.009841963 16 6 0.009436871 0.006499500 0.048115141 17 8 -0.002639619 -0.003062137 -0.026652685 18 8 0.016396515 0.013240208 -0.034279737 19 6 -0.013483593 -0.010424103 0.007649661 20 1 -0.000546357 -0.000025542 0.000767964 21 1 -0.000641917 -0.000101488 0.000620442 22 1 -0.005531316 -0.003753382 -0.004594575 23 6 0.007227665 -0.000582370 -0.018416987 24 6 0.003984291 0.004254357 0.018251851 25 6 0.001017696 -0.000059857 -0.000305197 26 6 0.002726973 -0.008669805 -0.011305907 27 6 0.001563357 -0.001857729 -0.021301893 28 1 -0.013293406 0.003771858 0.006793784 29 1 -0.008898729 0.008121689 -0.005659879 30 1 0.008431189 0.015097105 0.008378526 31 1 0.010707116 0.005080344 0.009642779 32 1 -0.000456950 -0.001755106 -0.017005701 33 8 -0.023333706 -0.001994465 0.006580689 34 8 0.020367377 -0.011492258 0.005355867 35 8 -0.017165610 0.004844525 -0.009887633 36 1 0.020203441 -0.000541932 0.005249113 37 8 -0.011165056 -0.008419159 -0.005133397 38 1 -0.000931272 0.006648096 0.020558848 39 6 -0.018711426 0.023011965 -0.004329884 40 8 0.017345995 -0.023740564 -0.048348463 41 8 0.005279927 -0.018173813 -0.004373008 42 6 -0.004200778 0.010380273 0.003346029 43 1 -0.002774123 -0.001602501 -0.000830423 44 1 -0.001986807 -0.004179398 0.004170838 45 1 0.002797715 0.001031677 -0.002797646 46 6 0.015230793 0.007609288 -0.008572230 47 6 -0.008184150 0.017647182 0.004966242 48 6 -0.010073324 0.011573841 -0.005040196 49 6 -0.000983293 0.013847586 0.001407850 50 6 0.004747571 0.003314828 -0.006484943 51 1 -0.012801792 -0.010228886 0.012960218 52 1 0.006465940 0.006875228 -0.009911322 53 1 -0.008618179 -0.000460080 0.010601704 54 1 -0.001078772 -0.000801491 0.014913645 55 1 0.003648530 -0.007434561 -0.008178851 56 8 -0.034299551 -0.006992896 -0.001987362 57 8 0.004836731 -0.002025504 -0.004393936 58 1 0.022022851 -0.015172853 0.001686578 59 8 0.004654733 0.003455869 -0.019136519 60 1 0.004852616 -0.009674012 0.021910875 61 8 -0.014971130 0.007236017 -0.001508992 62 1 0.017410380 -0.015883388 0.003679250 63 6 -0.040002443 0.032755829 -0.004636439 64 8 0.025695591 -0.020175707 -0.000803777 65 8 0.045098616 -0.028562205 0.020553262 66 6 0.009942395 0.011042441 -0.013493220 67 1 -0.003737789 0.007599721 -0.002648133 68 1 0.007531480 0.001379114 -0.000896932 69 1 0.001731581 0.000348535 -0.001727675 70 19 -0.035197046 -0.008259362 0.051915245 ------------------------------------------------------------------- Cartesian Forces: Max 0.051915245 RMS 0.013680598 Leave Link 716 at Fri Oct 17 00:03:03 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 0.058271043 RMS 0.008919738 Search for a local minimum. Step number 1 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .89197D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00298 0.00376 0.00493 0.00522 0.00566 Eigenvalues --- 0.00632 0.00653 0.00698 0.00755 0.00856 Eigenvalues --- 0.00951 0.01000 0.01147 0.01213 0.01371 Eigenvalues --- 0.01456 0.01507 0.01517 0.01528 0.01532 Eigenvalues --- 0.01533 0.01543 0.01621 0.01660 0.01685 Eigenvalues --- 0.01691 0.01773 0.01803 0.01813 0.02264 Eigenvalues --- 0.02302 0.02308 0.02484 0.02644 0.02865 Eigenvalues --- 0.03032 0.03128 0.03274 0.03359 0.03561 Eigenvalues --- 0.03639 0.03872 0.04003 0.04293 0.04381 Eigenvalues --- 0.04424 0.04474 0.04609 0.04656 0.04710 Eigenvalues --- 0.04758 0.04820 0.04830 0.04873 0.05029 Eigenvalues --- 0.05112 0.05217 0.05549 0.05581 0.05610 Eigenvalues --- 0.05754 0.06207 0.06277 0.06400 0.06523 Eigenvalues --- 0.06608 0.06719 0.06786 0.07031 0.07091 Eigenvalues --- 0.07100 0.07296 0.07482 0.07930 0.07967 Eigenvalues --- 0.08852 0.09115 0.10043 0.10114 0.10302 Eigenvalues --- 0.10383 0.10563 0.10737 0.10884 0.10936 Eigenvalues --- 0.10987 0.11858 0.12627 0.12747 0.14061 Eigenvalues --- 0.14484 0.14624 0.15184 0.15490 0.15821 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 0.16504 Eigenvalues --- 0.16775 0.17371 0.17610 0.18029 0.18401 Eigenvalues --- 0.18848 0.19324 0.19475 0.19553 0.19914 Eigenvalues --- 0.20044 0.20295 0.20403 0.21861 0.22515 Eigenvalues --- 0.23727 0.24188 0.24511 0.24710 0.24994 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25268 0.26132 0.26444 0.26519 0.26579 Eigenvalues --- 0.26690 0.26872 0.27014 0.28214 0.28918 Eigenvalues --- 0.30969 0.31340 0.31435 0.31562 0.31607 Eigenvalues --- 0.31614 0.31759 0.31787 0.31821 0.31830 Eigenvalues --- 0.31832 0.31845 0.31859 0.32029 0.32074 Eigenvalues --- 0.33699 0.33816 0.33904 0.33997 0.34049 Eigenvalues --- 0.34064 0.34204 0.34229 0.34275 0.34405 Eigenvalues --- 0.34493 0.37445 0.39634 0.39863 0.40122 Eigenvalues --- 0.41328 0.41822 0.42287 0.43496 0.43626 Eigenvalues --- 0.43644 0.43671 0.43690 0.43809 0.44745 Eigenvalues --- 0.45228 0.45540 0.45560 0.45609 0.46656 Eigenvalues --- 0.47162 0.53609 0.54307 0.54504 0.56121 Eigenvalues --- 0.57485 0.57629 0.57757 0.57893 0.58018 Eigenvalues --- 0.58281 0.70293 0.97841 0.99666 RFO step: Lambda=-1.06804673D-01 EMin= 2.97910418D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.10148327 RMS(Int)= 0.00145013 Iteration 2 RMS(Cart)= 0.00357845 RMS(Int)= 0.00017720 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00017719 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017719 ITry= 1 IFail=0 DXMaxC= 5.42D-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 2.53738 -0.00431 0.00000 -0.00363 -0.00361 2.53377 R2 2.60848 -0.01005 0.00000 -0.00951 -0.00953 2.59895 R3 2.84428 -0.00686 0.00000 -0.00899 -0.00899 2.83529 R4 2.94986 -0.00817 0.00000 -0.01318 -0.01322 2.93664 R5 2.10790 -0.01458 0.00000 -0.01903 -0.01903 2.08887 R6 2.66860 0.02555 0.00000 0.02635 0.02632 2.69492 R7 2.66850 0.01833 0.00000 0.01880 0.01880 2.68731 R8 2.93481 -0.01419 0.00000 -0.01968 -0.01965 2.91516 R9 2.11235 -0.01061 0.00000 -0.01393 -0.01393 2.09842 R10 2.64654 0.01073 0.00000 0.01064 0.01064 2.65718 R11 2.83910 0.00206 0.00000 0.00269 0.00273 2.84183 R12 2.11570 -0.01215 0.00000 -0.01602 -0.01602 2.09968 R13 2.65012 0.01265 0.00000 0.01261 0.01261 2.66273 R14 2.07641 -0.00823 0.00000 -0.01031 -0.01031 2.06610 R15 2.69150 0.00689 0.00000 0.00732 0.00732 2.69882 R16 1.79567 0.02305 0.00000 0.01881 0.01881 1.81448 R17 1.79461 0.02295 0.00000 0.01870 0.01870 1.81330 R18 2.55753 0.00033 0.00000 0.00028 0.00028 2.55781 R19 2.29516 0.00964 0.00000 0.00495 0.00495 2.30011 R20 2.66683 0.02378 0.00000 0.02433 0.02433 2.69116 R21 2.06987 -0.00005 0.00000 -0.00006 -0.00006 2.06981 R22 2.06945 -0.00033 0.00000 -0.00041 -0.00041 2.06904 R23 2.06653 -0.00183 0.00000 -0.00227 -0.00227 2.06426 R24 2.93883 -0.01195 0.00000 -0.01950 -0.01953 2.91930 R25 2.11556 -0.01239 0.00000 -0.01632 -0.01632 2.09924 R26 2.68240 0.00069 0.00000 0.00503 0.00502 2.68742 R27 2.90524 -0.01644 0.00000 -0.02133 -0.02129 2.88395 R28 2.93461 -0.00847 0.00000 -0.01311 -0.01306 2.92156 R29 2.12068 -0.01261 0.00000 -0.01673 -0.01673 2.10395 R30 2.68113 0.00221 0.00000 0.00701 0.00701 2.68814 R31 2.63325 0.01200 0.00000 0.01406 0.01408 2.64734 R32 2.95850 -0.00361 0.00000 -0.00632 -0.00629 2.95220 R33 2.11288 -0.01163 0.00000 -0.01527 -0.01527 2.09761 R34 2.65573 0.00500 0.00000 0.00503 0.00503 2.66076 R35 2.96813 -0.00565 0.00000 -0.00981 -0.00984 2.95830 R36 2.11157 -0.01487 0.00000 -0.01950 -0.01950 2.09207 R37 2.64575 0.01641 0.00000 0.01625 0.01625 2.66200 R38 2.11173 -0.01512 0.00000 -0.01984 -0.01984 2.09189 R39 2.69516 -0.00262 0.00000 -0.00299 -0.00293 2.69224 R40 1.80849 0.02072 0.00000 0.01729 0.01729 1.82578 R41 1.79688 0.02149 0.00000 0.01758 0.01758 1.81446 R42 2.63918 -0.02076 0.00000 -0.01955 -0.01950 2.61968 R43 2.28773 -0.00221 0.00000 -0.00112 -0.00112 2.28661 R44 6.16022 0.02102 0.00000 0.07660 0.07660 6.23681 R45 2.73595 0.00116 0.00000 0.00036 0.00054 2.73649 R46 4.24935 0.02953 0.00000 0.08718 0.08735 4.33670 R47 2.07335 -0.00301 0.00000 -0.00376 -0.00376 2.06959 R48 2.07247 -0.00454 0.00000 -0.00565 -0.00565 2.06682 R49 2.07223 -0.00274 0.00000 -0.00341 -0.00341 2.06882 R50 6.04942 0.00426 0.00000 0.02561 0.02543 6.07485 R51 2.94743 -0.00971 0.00000 -0.01142 -0.01139 2.93604 R52 2.12771 -0.02034 0.00000 -0.02723 -0.02723 2.10048 R53 2.69763 -0.00602 0.00000 -0.00717 -0.00717 2.69045 R54 2.89804 -0.00290 0.00000 -0.00599 -0.00605 2.89200 R55 2.95365 -0.01146 0.00000 -0.01833 -0.01839 2.93526 R56 2.10710 -0.00892 0.00000 -0.01163 -0.01163 2.09546 R57 2.64895 0.01633 0.00000 0.01636 0.01629 2.66524 R58 2.63398 0.01466 0.00000 0.01426 0.01426 2.64824 R59 2.92881 -0.01525 0.00000 -0.02111 -0.02111 2.90770 R60 2.11103 -0.01286 0.00000 -0.01685 -0.01685 2.09418 R61 2.66827 0.01162 0.00000 0.01191 0.01191 2.68019 R62 2.94188 -0.00813 0.00000 -0.01239 -0.01232 2.92956 R63 2.11654 -0.01266 0.00000 -0.01671 -0.01671 2.09983 R64 2.66904 0.00676 0.00000 0.00694 0.00694 2.67598 R65 2.11152 -0.01461 0.00000 -0.01916 -0.01916 2.09237 R66 1.79244 0.02674 0.00000 0.02170 0.02170 1.81414 R67 1.79027 0.02384 0.00000 0.01927 0.01927 1.80955 R68 1.79348 0.02368 0.00000 0.01925 0.01925 1.81273 R69 2.56389 0.01171 0.00000 0.01015 0.01015 2.57404 R70 2.30853 -0.00474 0.00000 -0.00259 -0.00141 2.30712 R71 6.31669 0.01272 0.00000 0.05499 0.05364 6.37033 R72 2.67062 0.02739 0.00000 0.02818 0.02818 2.69881 R73 4.17464 0.03060 0.00000 0.08644 0.08772 4.26236 R74 2.07840 -0.00729 0.00000 -0.00915 -0.00915 2.06925 R75 2.06506 -0.00079 0.00000 -0.00097 -0.00097 2.06409 R76 2.06868 -0.00013 0.00000 -0.00017 -0.00017 2.06852 A1 2.19579 0.00253 0.00000 0.00258 0.00245 2.19824 A2 2.14358 -0.00295 0.00000 -0.00409 -0.00410 2.13948 A3 1.94348 0.00032 0.00000 0.00107 0.00106 1.94454 A4 1.95188 0.00053 0.00000 -0.01123 -0.01170 1.94018 A5 1.99423 -0.01105 0.00000 -0.01684 -0.01668 1.97755 A6 2.03160 -0.01625 0.00000 -0.02766 -0.02805 2.00355 A7 1.82900 0.00338 0.00000 0.01025 0.01011 1.83911 A8 1.97148 -0.00071 0.00000 -0.01010 -0.01126 1.96022 A9 1.65739 0.02911 0.00000 0.06969 0.06992 1.72731 A10 1.93043 0.00937 0.00000 0.01373 0.01360 1.94403 A11 1.86927 -0.00114 0.00000 -0.00445 -0.00437 1.86491 A12 1.92670 -0.00720 0.00000 -0.01007 -0.00997 1.91673 A13 1.93038 -0.00711 0.00000 -0.01487 -0.01477 1.91561 A14 2.00914 -0.00252 0.00000 -0.00723 -0.00720 2.00194 A15 1.78860 0.00819 0.00000 0.02283 0.02280 1.81141 A16 1.91205 -0.00318 0.00000 -0.00465 -0.00465 1.90740 A17 1.94352 -0.00601 0.00000 -0.01753 -0.01756 1.92596 A18 1.96950 0.00279 0.00000 0.00328 0.00332 1.97282 A19 1.91553 0.00405 0.00000 0.00494 0.00479 1.92032 A20 1.95810 -0.00032 0.00000 0.00286 0.00286 1.96096 A21 1.76088 0.00311 0.00000 0.01189 0.01190 1.77278 A22 2.12585 0.00162 0.00000 0.00148 0.00147 2.12731 A23 2.11383 -0.00297 0.00000 -0.00525 -0.00524 2.10859 A24 2.04349 0.00135 0.00000 0.00378 0.00378 2.04727 A25 2.04649 -0.00204 0.00000 -0.00409 -0.00424 2.04225 A26 2.08720 -0.00066 0.00000 -0.00103 -0.00103 2.08617 A27 1.90474 0.00365 0.00000 0.00762 0.00762 1.91236 A28 1.89300 0.00372 0.00000 0.00777 0.00777 1.90077 A29 2.17237 -0.02683 0.00000 -0.04189 -0.04189 2.13048 A30 2.18036 -0.03142 0.00000 -0.04907 -0.04907 2.13129 A31 1.93017 0.05827 0.00000 0.09108 0.09108 2.02125 A32 2.08413 0.00746 0.00000 0.01166 0.01166 2.09579 A33 1.95377 -0.00152 0.00000 -0.00355 -0.00357 1.95019 A34 1.94629 -0.00079 0.00000 -0.00194 -0.00197 1.94431 A35 1.78994 0.01222 0.00000 0.02613 0.02610 1.81604 A36 1.91961 -0.00099 0.00000 -0.00307 -0.00309 1.91652 A37 1.92602 -0.00441 0.00000 -0.00873 -0.00876 1.91727 A38 1.92490 -0.00400 0.00000 -0.00762 -0.00766 1.91724 A39 1.89668 -0.00006 0.00000 0.00128 0.00135 1.89802 A40 2.00849 -0.00214 0.00000 -0.00737 -0.00744 2.00105 A41 1.93284 0.00067 0.00000 -0.00433 -0.00449 1.92835 A42 1.82851 0.00384 0.00000 0.01666 0.01660 1.84510 A43 1.87218 -0.00022 0.00000 0.00079 0.00079 1.87297 A44 1.91753 -0.00179 0.00000 -0.00524 -0.00516 1.91236 A45 1.89441 -0.00140 0.00000 -0.00790 -0.00801 1.88640 A46 1.94110 -0.00638 0.00000 -0.01384 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2.92136 -0.00153 0.00000 -0.00208 -0.00219 2.91917 D200 -3.07133 0.00356 0.00000 0.01127 0.01130 -3.06003 D201 -1.48099 -0.00654 0.00000 -0.01347 -0.01345 -1.49443 D202 -1.82756 0.00057 0.00000 -0.00169 -0.00182 -1.82938 D203 -2.23513 -0.00298 0.00000 -0.00766 -0.00756 -2.24268 D204 1.31188 -0.00978 0.00000 -0.02150 -0.02143 1.29045 D205 0.96531 -0.00268 0.00000 -0.00972 -0.00980 0.95551 D206 0.55774 -0.00622 0.00000 -0.01569 -0.01554 0.54220 D207 0.60597 0.00283 0.00000 0.01203 0.01200 0.61797 D208 2.69640 0.00195 0.00000 0.00972 0.00971 2.70611 D209 -1.53277 0.00229 0.00000 0.01056 0.01059 -1.52218 Item Value Threshold Converged? Maximum Force 0.058271 0.000450 NO RMS Force 0.008920 0.000300 NO Maximum Displacement 0.541740 0.001800 NO RMS Displacement 0.101618 0.001200 NO Predicted change in Energy=-4.980520D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 00:03:03 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 C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.634235 0.120532 1.663137 2 6 0 -3.277158 -1.435326 -0.114106 3 6 0 -4.452771 -0.736727 -0.852223 4 6 0 -4.458532 0.783227 -0.588723 5 6 0 -4.217052 1.034644 0.874147 6 1 0 -5.390153 -1.188445 -0.464490 7 1 0 -3.673580 1.283525 -1.195434 8 1 0 -4.531519 2.001881 1.275315 9 1 0 -3.365238 -2.535518 -0.174884 10 8 0 -3.228645 -1.136345 1.279448 11 8 0 -1.983302 -0.976002 -0.484534 12 8 0 -4.444124 -1.097492 -2.211245 13 1 0 -4.069979 -0.382410 -2.731463 14 8 0 -5.625586 1.419434 -1.056341 15 1 0 -6.388673 1.017089 -0.636140 16 6 0 -3.287881 0.393941 3.097151 17 8 0 -4.010681 -0.117189 4.121048 18 8 0 -2.352270 1.105779 3.412445 19 6 0 -5.123019 -0.965926 3.855686 20 1 0 -5.859192 -0.478988 3.207140 21 1 0 -4.804830 -1.913776 3.409460 22 1 0 -5.558985 -1.147533 4.840674 23 6 0 -0.429152 -0.396442 -2.170416 24 6 0 0.958002 -1.040255 -0.306541 25 6 0 0.960081 -2.477237 -0.876858 26 6 0 -0.493634 -2.799369 -1.349651 27 6 0 -1.347754 -1.520392 -1.641833 28 1 0 0.001414 -0.715245 -3.143560 29 1 0 1.266370 -3.179583 -0.073734 30 1 0 -0.446606 -3.388874 -2.285538 31 1 0 -2.109314 -1.760908 -2.408377 32 1 0 0.231587 -1.004065 0.536424 33 8 0 0.683287 -0.098032 -1.336232 34 8 0 2.101578 -0.549706 0.337000 35 8 0 1.798815 -2.622254 -1.998462 36 1 0 2.708402 -2.615691 -1.672764 37 8 0 -1.159052 -3.671768 -0.466199 38 1 0 -1.128141 -3.297955 0.417674 39 6 0 -1.233344 0.875478 -2.424462 40 8 0 -0.974788 1.967688 -1.610841 41 8 0 -2.086734 0.983375 -3.275484 42 6 0 -1.290191 3.249377 -2.206456 43 1 0 -0.676512 3.979661 -1.668400 44 1 0 -1.024403 3.272669 -3.267127 45 1 0 -2.355525 3.469739 -2.083870 46 6 0 3.654417 1.271222 0.081695 47 6 0 5.111725 0.425368 1.790727 48 6 0 4.843411 -1.041065 1.354554 49 6 0 4.448301 -1.090925 -0.131703 50 6 0 3.249077 -0.147382 -0.405340 51 1 0 4.484297 1.624958 -0.567660 52 1 0 4.023872 -1.461598 1.970672 53 1 0 5.305994 -0.757718 -0.754647 54 1 0 3.053288 -0.119066 -1.494758 55 1 0 5.149901 0.523109 2.894621 56 8 0 4.068192 1.308333 1.443462 57 8 0 6.242723 0.979505 1.176182 58 1 0 6.983247 0.377154 1.278166 59 8 0 6.027670 -1.808903 1.494237 60 1 0 6.085218 -2.097927 2.405332 61 8 0 4.073810 -2.400202 -0.520031 62 1 0 4.842354 -2.963583 -0.409964 63 6 0 2.496199 2.269852 0.024008 64 8 0 2.502871 3.389834 -0.751221 65 8 0 1.449564 2.163125 0.643444 66 6 0 3.678154 3.909098 -1.374665 67 1 0 4.371170 3.131889 -1.713338 68 1 0 3.311484 4.475197 -2.233815 69 1 0 4.192695 4.580345 -0.679789 70 19 0 -0.792220 1.916546 0.676198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1325309 0.0578540 0.0569689 Leave Link 202 at Fri Oct 17 00:03:03 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5977.8102117877 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 00:03:03 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= 668 RedAO= T EigKep= 1.06D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 636 648 648 649 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 00:03:05 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 00:03:05 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= 0.004716 -0.002241 0.021368 Rot= 0.999999 0.000833 -0.000005 0.000825 Ang= 0.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.76165853409 Leave Link 401 at Fri Oct 17 00:03:17 2014, MaxMem= 1048576000 cpu: 95.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.90228239018 DIIS: error= 2.48D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.90228239018 IErMin= 1 ErrMin= 2.48D-03 ErrMax= 2.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-02 BMatP= 1.87D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.48D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.896 Goal= None Shift= 0.000 GapD= 0.896 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.54D-04 MaxDP=1.69D-02 OVMax= 2.11D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.54D-04 CP: 1.00D+00 E= -2771.93419574404 Delta-E= -0.031913353858 Rises=F Damp=F DIIS: error= 4.86D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.93419574404 IErMin= 2 ErrMin= 4.86D-04 ErrMax= 4.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-04 BMatP= 1.87D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.86D-03 Coeff-Com: -0.185D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.184D-01 0.102D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=9.01D-05 MaxDP=6.49D-03 DE=-3.19D-02 OVMax= 1.07D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 8.86D-05 CP: 9.99D-01 1.05D+00 E= -2771.93357673917 Delta-E= 0.000619004870 Rises=F Damp=F DIIS: error= 9.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.93419574404 IErMin= 2 ErrMin= 4.86D-04 ErrMax= 9.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-03 BMatP= 6.74D-04 IDIUse=3 WtCom= 2.42D-01 WtEn= 7.58D-01 Coeff-Com: -0.421D-01 0.653D+00 0.389D+00 Coeff-En: 0.000D+00 0.659D+00 0.341D+00 Coeff: -0.102D-01 0.657D+00 0.353D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.45D-05 MaxDP=5.48D-03 DE= 6.19D-04 OVMax= 7.69D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.99D-05 CP: 1.00D+00 1.07D+00 4.33D-01 E= -2771.93486179220 Delta-E= -0.001285053031 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.93486179220 IErMin= 4 ErrMin= 1.51D-04 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-05 BMatP= 6.74D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: -0.205D-01 0.254D+00 0.174D+00 0.593D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.205D-01 0.254D+00 0.173D+00 0.593D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=1.11D-03 DE=-1.29D-03 OVMax= 2.09D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 1.07D+00 4.38D-01 7.22D-01 E= -2771.93487939064 Delta-E= -0.000017598439 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.93487939064 IErMin= 5 ErrMin= 1.09D-04 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 3.56D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: -0.655D-02 0.640D-01 0.536D-01 0.400D+00 0.489D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.309D+00 0.691D+00 Coeff: -0.654D-02 0.639D-01 0.535D-01 0.400D+00 0.489D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.48D-06 MaxDP=5.08D-04 DE=-1.76D-05 OVMax= 1.01D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.85D-06 CP: 1.00D+00 1.07D+00 4.48D-01 8.10D-01 6.05D-01 E= -2771.93489076757 Delta-E= -0.000011376935 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.93489076757 IErMin= 6 ErrMin= 1.81D-05 ErrMax= 1.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-07 BMatP= 1.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-02 0.101D-01 0.124D-01 0.150D+00 0.237D+00 0.593D+00 Coeff: -0.156D-02 0.101D-01 0.124D-01 0.150D+00 0.237D+00 0.593D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=1.29D-04 DE=-1.14D-05 OVMax= 2.90D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 1.07D+00 4.48D-01 8.23D-01 6.25D-01 CP: 7.29D-01 E= -2771.93489108179 Delta-E= -0.000000314216 Rises=F Damp=F DIIS: error= 7.34D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.93489108179 IErMin= 7 ErrMin= 7.34D-06 ErrMax= 7.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 5.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.520D-04-0.425D-02-0.797D-03 0.314D-01 0.747D-01 0.385D+00 Coeff-Com: 0.514D+00 Coeff: 0.520D-04-0.425D-02-0.797D-03 0.314D-01 0.747D-01 0.385D+00 Coeff: 0.514D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.66D-07 MaxDP=6.54D-05 DE=-3.14D-07 OVMax= 1.50D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.76D-07 CP: 1.00D+00 1.07D+00 4.49D-01 8.27D-01 6.34D-01 CP: 7.91D-01 5.78D-01 E= -2771.93489120847 Delta-E= -0.000000126682 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.93489120847 IErMin= 8 ErrMin= 2.62D-06 ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 1.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-03-0.371D-02-0.176D-02 0.331D-02 0.212D-01 0.171D+00 Coeff-Com: 0.309D+00 0.501D+00 Coeff: 0.196D-03-0.371D-02-0.176D-02 0.331D-02 0.212D-01 0.171D+00 Coeff: 0.309D+00 0.501D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=1.58D-05 DE=-1.27D-07 OVMax= 3.63D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.07D+00 4.49D-01 8.27D-01 6.37D-01 CP: 8.02D-01 6.35D-01 6.82D-01 E= -2771.93489122076 Delta-E= -0.000000012289 Rises=F Damp=F DIIS: error= 6.22D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.93489122076 IErMin= 9 ErrMin= 6.22D-07 ErrMax= 6.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 1.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.897D-04-0.129D-02-0.740D-03-0.235D-02 0.135D-02 0.359D-01 Coeff-Com: 0.886D-01 0.257D+00 0.622D+00 Coeff: 0.897D-04-0.129D-02-0.740D-03-0.235D-02 0.135D-02 0.359D-01 Coeff: 0.886D-01 0.257D+00 0.622D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.87D-08 MaxDP=5.00D-06 DE=-1.23D-08 OVMax= 6.45D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.65D-08 CP: 1.00D+00 1.07D+00 4.49D-01 8.27D-01 6.38D-01 CP: 8.06D-01 6.47D-01 7.31D-01 8.25D-01 E= -2771.93489122188 Delta-E= -0.000000001122 Rises=F Damp=F DIIS: error= 3.41D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.93489122188 IErMin=10 ErrMin= 3.41D-07 ErrMax= 3.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-04-0.289D-03-0.209D-03-0.183D-02-0.187D-02-0.523D-03 Coeff-Com: 0.127D-01 0.894D-01 0.371D+00 0.531D+00 Coeff: 0.287D-04-0.289D-03-0.209D-03-0.183D-02-0.187D-02-0.523D-03 Coeff: 0.127D-01 0.894D-01 0.371D+00 0.531D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=2.67D-06 DE=-1.12D-09 OVMax= 3.32D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 1.07D+00 4.49D-01 8.27D-01 6.38D-01 CP: 8.07D-01 6.49D-01 7.47D-01 8.78D-01 7.07D-01 E= -2771.93489122239 Delta-E= -0.000000000511 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.93489122239 IErMin=11 ErrMin= 1.70D-07 ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-11 BMatP= 2.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-05 0.488D-04 0.377D-05-0.743D-03-0.140D-02-0.660D-02 Coeff-Com: -0.763D-02 0.130D-01 0.129D+00 0.345D+00 0.530D+00 Coeff: 0.202D-05 0.488D-04 0.377D-05-0.743D-03-0.140D-02-0.660D-02 Coeff: -0.763D-02 0.130D-01 0.129D+00 0.345D+00 0.530D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=9.91D-07 DE=-5.11D-10 OVMax= 1.74D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.37D-09 CP: 1.00D+00 1.07D+00 4.49D-01 8.27D-01 6.38D-01 CP: 8.07D-01 6.50D-01 7.52D-01 8.99D-01 7.76D-01 CP: 6.49D-01 E= -2771.93489122186 Delta-E= 0.000000000535 Rises=F Damp=F DIIS: error= 4.29D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2771.93489122239 IErMin=12 ErrMin= 4.29D-08 ErrMax= 4.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-12 BMatP= 4.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-05 0.571D-04 0.239D-04-0.228D-03-0.601D-03-0.375D-02 Coeff-Com: -0.589D-02-0.263D-02 0.309D-01 0.136D+00 0.301D+00 0.546D+00 Coeff: -0.172D-05 0.571D-04 0.239D-04-0.228D-03-0.601D-03-0.375D-02 Coeff: -0.589D-02-0.263D-02 0.309D-01 0.136D+00 0.301D+00 0.546D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.55D-09 MaxDP=2.46D-07 DE= 5.35D-10 OVMax= 5.46D-07 SCF Done: E(RB3LYP) = -2771.93489122 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0071 KE= 2.752433866366D+03 PE=-1.843509543790D+04 EE= 6.932916468520D+03 Leave Link 502 at Fri Oct 17 00:06:42 2014, MaxMem= 1048576000 cpu: 1636.0 (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 Fri Oct 17 00:06:43 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 00:06:43 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 Fri Oct 17 00:07:36 2014, MaxMem= 1048576000 cpu: 429.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.95767152D-01 9.42346565D-01 3.32752560D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003826741 -0.004669860 -0.000733558 2 6 0.003104923 -0.000837632 0.010250096 3 6 -0.000105321 -0.005149808 0.002493713 4 6 0.001961743 0.001387079 -0.005220000 5 6 0.002168938 0.002778989 0.002055334 6 1 0.006707485 0.006037693 0.005061517 7 1 -0.002270545 -0.008262054 0.005033160 8 1 0.003052035 -0.004263756 -0.000493731 9 1 0.002904273 0.009274609 -0.004101127 10 8 -0.017937741 0.000896860 0.010575892 11 8 0.000808977 0.000081904 -0.009687905 12 8 -0.000034351 -0.006740836 -0.000323950 13 1 0.004761881 0.009245720 -0.007193569 14 8 0.002974591 0.005280653 -0.007184013 15 1 -0.010032894 -0.004573812 0.005247229 16 6 0.003237156 0.004687077 0.033268065 17 8 0.007349970 0.002846652 -0.019170835 18 8 0.004111663 0.002482411 -0.017402747 19 6 -0.008767610 -0.007119625 0.002881511 20 1 0.000381136 0.000454459 0.000662875 21 1 0.000293133 0.000633517 0.000556793 22 1 -0.001847157 -0.001433199 -0.002772659 23 6 0.008637114 -0.001392613 -0.011092388 24 6 0.005738440 0.002265150 0.011483846 25 6 0.001454818 -0.000417862 -0.001303818 26 6 -0.000067500 -0.006566056 -0.003720425 27 6 0.002175078 -0.002872894 -0.015232728 28 1 -0.009290701 0.001941230 0.003899056 29 1 -0.006121184 0.004290383 -0.003408193 30 1 0.006431816 0.009522360 0.005034256 31 1 0.006793899 0.003134114 0.006252051 32 1 -0.001009616 0.000071603 -0.011192879 33 8 -0.015634752 0.000330510 0.008997520 34 8 0.010226604 -0.012204774 0.000390642 35 8 -0.010929405 0.004590470 -0.006138380 36 1 0.011349621 -0.001302977 0.003244782 37 8 -0.006926443 -0.004374185 -0.001381591 38 1 -0.000048282 0.004008685 0.010511497 39 6 -0.014679888 0.021409924 -0.002714541 40 8 0.012331357 -0.016838982 -0.039664392 41 8 0.003425485 -0.013048714 -0.004053030 42 6 -0.003815201 0.007084386 0.001544542 43 1 -0.001715066 -0.001554856 0.000057787 44 1 -0.001596011 -0.002610532 0.001928048 45 1 0.001360089 0.000528423 -0.001931597 46 6 0.011579406 0.008089674 -0.008346054 47 6 -0.004054835 0.013119883 0.001560625 48 6 -0.006780426 0.007742242 -0.001040145 49 6 -0.000984866 0.008326766 0.001037813 50 6 0.003091928 0.002311750 -0.003434764 51 1 -0.006511387 -0.005789978 0.007080855 52 1 0.003618260 0.003812700 -0.006258403 53 1 -0.005213035 0.000431728 0.006761097 54 1 -0.001214121 -0.000701182 0.008827833 55 1 0.002876616 -0.004380846 -0.005589260 56 8 -0.016369802 -0.008379941 0.001734046 57 8 0.000833541 0.000419795 -0.002040673 58 1 0.008926067 -0.009947744 0.000780649 59 8 0.003215533 0.001192329 -0.010536728 60 1 0.002806965 -0.005649505 0.011374201 61 8 -0.007455578 0.002822923 -0.001147166 62 1 0.009184554 -0.008409976 0.002383918 63 6 -0.026178172 0.026383154 -0.003482519 64 8 0.013471936 -0.018543118 0.003215888 65 8 0.039637457 -0.011256005 0.006225681 66 6 0.005511558 0.005179565 -0.005886255 67 1 -0.002386369 0.002036349 -0.000982237 68 1 0.003084049 0.000339836 0.000037227 69 1 0.000143786 -0.000328193 -0.000512127 70 19 -0.027918880 -0.007852039 0.042924341 ------------------------------------------------------------------- Cartesian Forces: Max 0.042924341 RMS 0.009121626 Leave Link 716 at Fri Oct 17 00:07:36 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 0.026095009 RMS 0.004873535 Search for a local minimum. Step number 2 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .48735D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.56D-02 DEPred=-4.98D-02 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 5.0454D-01 1.0764D+00 Trust test= 9.16D-01 RLast= 3.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00380 0.00496 0.00522 0.00568 Eigenvalues --- 0.00640 0.00659 0.00698 0.00763 0.00887 Eigenvalues --- 0.00954 0.01023 0.01193 0.01218 0.01376 Eigenvalues --- 0.01463 0.01502 0.01518 0.01528 0.01533 Eigenvalues --- 0.01543 0.01556 0.01620 0.01660 0.01685 Eigenvalues --- 0.01691 0.01773 0.01783 0.01822 0.02264 Eigenvalues --- 0.02292 0.02308 0.02466 0.02660 0.02877 Eigenvalues --- 0.03040 0.03135 0.03284 0.03345 0.03585 Eigenvalues --- 0.03648 0.03935 0.03965 0.04287 0.04392 Eigenvalues --- 0.04435 0.04632 0.04690 0.04716 0.04747 Eigenvalues --- 0.04778 0.04849 0.04908 0.04949 0.05068 Eigenvalues --- 0.05136 0.05247 0.05499 0.05596 0.05693 Eigenvalues --- 0.05734 0.06237 0.06386 0.06419 0.06593 Eigenvalues --- 0.06723 0.06745 0.06892 0.07039 0.07098 Eigenvalues --- 0.07195 0.07326 0.07447 0.07899 0.07932 Eigenvalues --- 0.08897 0.09058 0.10039 0.10065 0.10074 Eigenvalues --- 0.10363 0.10414 0.10480 0.10821 0.10866 Eigenvalues --- 0.10894 0.11786 0.12607 0.12682 0.13964 Eigenvalues --- 0.14314 0.14469 0.15140 0.15450 0.15866 Eigenvalues --- 0.15934 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 0.16217 0.16541 Eigenvalues --- 0.16797 0.17325 0.17793 0.18002 0.18641 Eigenvalues --- 0.18805 0.19112 0.19493 0.19698 0.19846 Eigenvalues --- 0.20131 0.20315 0.21018 0.21792 0.22513 Eigenvalues --- 0.23365 0.23741 0.24388 0.24652 0.24749 Eigenvalues --- 0.24984 0.24999 0.25000 0.25000 0.25262 Eigenvalues --- 0.26108 0.26394 0.26447 0.26549 0.26676 Eigenvalues --- 0.26826 0.26954 0.28069 0.28790 0.30234 Eigenvalues --- 0.30920 0.31190 0.31408 0.31445 0.31577 Eigenvalues --- 0.31613 0.31687 0.31768 0.31794 0.31825 Eigenvalues --- 0.31831 0.31854 0.32002 0.32066 0.32411 Eigenvalues --- 0.33761 0.33796 0.33993 0.34038 0.34061 Eigenvalues --- 0.34139 0.34209 0.34237 0.34280 0.34405 Eigenvalues --- 0.34495 0.37368 0.39608 0.39664 0.39860 Eigenvalues --- 0.41349 0.41796 0.42597 0.43421 0.43586 Eigenvalues --- 0.43641 0.43649 0.43754 0.44703 0.44861 Eigenvalues --- 0.45188 0.45460 0.45577 0.45754 0.46878 Eigenvalues --- 0.47291 0.54017 0.54498 0.55088 0.56344 Eigenvalues --- 0.57530 0.57661 0.57802 0.57922 0.58218 Eigenvalues --- 0.58877 0.72097 0.98124 0.99669 RFO step: Lambda=-3.77540526D-02 EMin= 2.98241795D-03 Quartic linear search produced a step of 1.29402. Iteration 1 RMS(Cart)= 0.24840238 RMS(Int)= 0.00997239 Iteration 2 RMS(Cart)= 0.02687836 RMS(Int)= 0.00091127 Iteration 3 RMS(Cart)= 0.00030443 RMS(Int)= 0.00090059 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00090059 ITry= 1 IFail=0 DXMaxC= 1.31D+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 2.53377 -0.00214 -0.00468 -0.00042 -0.00486 2.52891 R2 2.59895 -0.00425 -0.01234 0.00067 -0.01162 2.58733 R3 2.83529 -0.00032 -0.01164 0.01786 0.00623 2.84151 R4 2.93664 -0.00481 -0.01711 -0.00543 -0.02273 2.91391 R5 2.08887 -0.00924 -0.02462 -0.01382 -0.03845 2.05042 R6 2.69492 0.00717 0.03406 -0.02475 0.00908 2.70400 R7 2.68731 0.00421 0.02433 -0.02064 0.00369 2.69099 R8 2.91516 -0.00782 -0.02543 -0.00562 -0.03112 2.88404 R9 2.09842 -0.00635 -0.01803 -0.00787 -0.02589 2.07253 R10 2.65718 0.00665 0.01377 0.00673 0.02050 2.67768 R11 2.84183 0.00116 0.00353 0.00326 0.00702 2.84885 R12 2.09968 -0.00807 -0.02073 -0.01394 -0.03467 2.06501 R13 2.66273 0.00681 0.01632 0.00343 0.01975 2.68248 R14 2.06610 -0.00483 -0.01335 -0.00522 -0.01857 2.04753 R15 2.69882 0.00469 0.00947 0.00665 0.01612 2.71493 R16 1.81448 0.01264 0.02434 0.00578 0.03012 1.84461 R17 1.81330 0.01219 0.02419 0.00437 0.02857 1.84187 R18 2.55781 -0.01037 0.00037 -0.03917 -0.03881 2.51900 R19 2.30011 0.00010 0.00641 -0.00956 -0.00315 2.29696 R20 2.69116 0.01196 0.03148 0.00283 0.03432 2.72548 R21 2.06981 -0.00045 -0.00008 -0.00240 -0.00248 2.06733 R22 2.06904 -0.00069 -0.00053 -0.00303 -0.00357 2.06547 R23 2.06426 -0.00152 -0.00293 -0.00368 -0.00662 2.05764 R24 2.91930 -0.00829 -0.02527 -0.01949 -0.04452 2.87479 R25 2.09924 -0.00757 -0.02112 -0.01021 -0.03134 2.06790 R26 2.68742 0.00112 0.00649 0.00923 0.01564 2.70307 R27 2.88395 -0.00698 -0.02755 0.00703 -0.02024 2.86371 R28 2.92156 -0.00467 -0.01690 -0.00610 -0.02288 2.89867 R29 2.10395 -0.00781 -0.02165 -0.01111 -0.03276 2.07120 R30 2.68814 0.00152 0.00907 0.00711 0.01561 2.70375 R31 2.64734 0.00419 0.01822 -0.00442 0.01414 2.66148 R32 2.95220 -0.00350 -0.00815 -0.01602 -0.02404 2.92817 R33 2.09761 -0.00687 -0.01976 -0.00808 -0.02785 2.06976 R34 2.66076 0.00222 0.00650 -0.00075 0.00576 2.66652 R35 2.95830 -0.00379 -0.01273 -0.01048 -0.02301 2.93528 R36 2.09207 -0.00905 -0.02523 -0.01195 -0.03718 2.05488 R37 2.66200 0.00925 0.02103 0.00624 0.02726 2.68926 R38 2.09189 -0.00968 -0.02567 -0.01504 -0.04072 2.05118 R39 2.69224 -0.00121 -0.00379 0.00033 -0.00275 2.68949 R40 1.82578 0.01177 0.02238 0.00680 0.02918 1.85496 R41 1.81446 0.01124 0.02274 0.00348 0.02622 1.84067 R42 2.61968 -0.01674 -0.02524 -0.02732 -0.05236 2.56731 R43 2.28661 -0.00073 -0.00145 0.00068 -0.00076 2.28585 R44 6.23681 0.01494 0.09912 0.14148 0.24082 6.47764 R45 2.73649 0.00036 0.00070 -0.00054 0.00192 2.73841 R46 4.33670 0.02353 0.11304 0.18916 0.30397 4.64068 R47 2.06959 -0.00197 -0.00486 -0.00307 -0.00793 2.06166 R48 2.06682 -0.00231 -0.00731 -0.00086 -0.00818 2.05864 R49 2.06882 -0.00143 -0.00441 -0.00074 -0.00515 2.06367 R50 6.07485 0.00482 0.03290 0.11065 0.14146 6.21630 R51 2.93604 -0.00305 -0.01474 0.01470 0.00027 2.93631 R52 2.10048 -0.01084 -0.03523 -0.00714 -0.04238 2.05810 R53 2.69045 -0.00190 -0.00928 0.00400 -0.00532 2.68513 R54 2.89200 -0.00054 -0.00782 0.00399 -0.00431 2.88769 R55 2.93526 -0.00681 -0.02379 -0.01128 -0.03537 2.89990 R56 2.09546 -0.00585 -0.01505 -0.00965 -0.02470 2.07076 R57 2.66524 0.00427 0.02108 -0.01635 0.00433 2.66956 R58 2.64824 0.00466 0.01845 -0.00998 0.00847 2.65671 R59 2.90770 -0.00927 -0.02731 -0.01287 -0.04016 2.86754 R60 2.09418 -0.00760 -0.02181 -0.00895 -0.03075 2.06343 R61 2.68019 0.00752 0.01542 0.00903 0.02445 2.70463 R62 2.92956 -0.00570 -0.01594 -0.01160 -0.02714 2.90242 R63 2.09983 -0.00769 -0.02162 -0.01011 -0.03173 2.06810 R64 2.67598 0.00437 0.00898 0.00523 0.01420 2.69018 R65 2.09237 -0.00849 -0.02479 -0.00928 -0.03407 2.05830 R66 1.81414 0.01321 0.02808 0.00159 0.02967 1.84381 R67 1.80955 0.01270 0.02494 0.00461 0.02955 1.83910 R68 1.81273 0.01257 0.02492 0.00447 0.02938 1.84211 R69 2.57404 -0.00686 0.01314 -0.04684 -0.03370 2.54034 R70 2.30712 -0.00907 -0.00183 -0.01632 -0.01427 2.29285 R71 6.37033 0.00837 0.06941 0.11189 0.17645 6.54678 R72 2.69881 0.01106 0.03647 -0.00912 0.02735 2.72616 R73 4.26236 0.02515 0.11351 0.17363 0.29118 4.55354 R74 2.06925 -0.00265 -0.01184 0.00473 -0.00711 2.06214 R75 2.06409 -0.00089 -0.00125 -0.00290 -0.00415 2.05994 R76 2.06852 -0.00046 -0.00021 -0.00225 -0.00247 2.06605 A1 2.19824 0.00115 0.00317 -0.00120 0.00018 2.19842 A2 2.13948 -0.00115 -0.00530 0.00123 -0.00522 2.13426 A3 1.94454 -0.00014 0.00137 -0.00285 -0.00258 1.94196 A4 1.94018 -0.00083 -0.01514 0.00178 -0.01415 1.92603 A5 1.97755 -0.00305 -0.02158 0.01623 -0.00586 1.97169 A6 2.00355 -0.00517 -0.03630 0.01946 -0.01743 1.98612 A7 1.83911 0.00218 0.01308 0.01505 0.02831 1.86742 A8 1.96022 -0.00091 -0.01457 0.00080 -0.01622 1.94401 A9 1.72731 0.00922 0.09048 -0.05839 0.03272 1.76003 A10 1.94403 0.00399 0.01760 -0.00192 0.01476 1.95880 A11 1.86491 -0.00170 -0.00565 -0.01753 -0.02307 1.84184 A12 1.91673 -0.00142 -0.01290 0.01493 0.00254 1.91927 A13 1.91561 -0.00286 -0.01911 -0.00385 -0.02255 1.89306 A14 2.00194 -0.00304 -0.00932 -0.01875 -0.02768 1.97426 A15 1.81141 0.00504 0.02951 0.02855 0.05795 1.86936 A16 1.90740 -0.00082 -0.00601 0.01420 0.00730 1.91470 A17 1.92596 -0.00427 -0.02273 -0.03225 -0.05529 1.87067 A18 1.97282 0.00103 0.00430 0.00376 0.00815 1.98097 A19 1.92032 0.00069 0.00620 -0.02333 -0.01803 1.90229 A20 1.96096 0.00092 0.00370 0.01681 0.02044 1.98140 A21 1.77278 0.00250 0.01540 0.01786 0.03347 1.80625 A22 2.12731 0.00019 0.00190 0.00131 0.00284 2.13016 A23 2.10859 -0.00184 -0.00679 -0.00861 -0.01540 2.09319 A24 2.04727 0.00165 0.00489 0.00714 0.01199 2.05926 A25 2.04225 -0.00165 -0.00548 -0.01115 -0.01775 2.02451 A26 2.08617 0.00824 -0.00134 0.06423 0.06289 2.14906 A27 1.91236 0.00073 0.00986 -0.01103 -0.00116 1.91120 A28 1.90077 0.00106 0.01005 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0.05779 -2.85582 D90 -0.85575 0.00182 0.00642 0.04364 0.05163 -0.80412 D91 0.38684 0.00462 0.02311 0.05787 0.08079 0.46763 D92 2.47514 0.00154 0.00278 0.03027 0.03337 2.50851 D93 -1.83395 0.00556 0.02851 0.05741 0.08570 -1.74825 D94 2.45374 0.00135 0.00821 0.03456 0.04277 2.49651 D95 -1.74115 -0.00173 -0.01212 0.00696 -0.00464 -1.74579 D96 0.23295 0.00229 0.01361 0.03409 0.04768 0.28064 D97 -1.73656 0.00327 0.02075 0.04696 0.06758 -1.66898 D98 0.35174 0.00019 0.00042 0.01936 0.02016 0.37190 D99 2.32584 0.00421 0.02616 0.04649 0.07249 2.39833 D100 1.29096 0.00040 -0.00376 0.03057 0.02720 1.31817 D101 -2.92932 0.00142 0.00692 0.03230 0.03887 -2.89045 D102 -0.83749 0.00044 0.00060 0.01523 0.01580 -0.82169 D103 -1.48836 0.00151 -0.00684 0.03047 0.02382 -1.46454 D104 0.56337 -0.00179 -0.01034 -0.03317 -0.04359 0.51978 D105 2.65004 -0.00093 -0.00927 -0.00609 -0.01525 2.63479 D106 2.69114 0.00565 0.02144 0.06916 0.09085 2.78199 D107 -1.54032 0.00235 0.01793 0.00552 0.02345 -1.51687 D108 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-2.64316 D126 -2.74176 -0.00269 -0.01469 -0.03034 -0.04482 -2.78658 D127 -0.68002 -0.00180 -0.01564 -0.03696 -0.05213 -0.73214 D128 1.45336 -0.00512 -0.02832 -0.04571 -0.07436 1.37900 D129 -2.59490 0.00051 0.00376 0.01411 0.01774 -2.57716 D130 -0.98009 0.00275 0.01346 -0.01458 -0.00079 -0.98088 D131 -0.90036 -0.00002 -0.00165 0.01225 0.01055 -0.88980 D132 -0.80259 -0.00002 0.00283 0.01844 0.02108 -0.78150 D133 0.81223 0.00222 0.01254 -0.01026 0.00255 0.81477 D134 0.89196 -0.00055 -0.00258 0.01658 0.01389 0.90585 D135 1.77465 0.00053 0.00331 0.00517 0.00846 1.78311 D136 -2.89372 0.00277 0.01301 -0.02353 -0.01008 -2.90380 D137 -2.81399 0.00000 -0.00210 0.00331 0.00127 -2.81272 D138 -3.04351 -0.00064 -0.00058 -0.00046 -0.00110 -3.04461 D139 1.15078 -0.00056 -0.00159 -0.00742 -0.00914 1.14163 D140 -0.91141 -0.00207 -0.01039 -0.01103 -0.02144 -0.93285 D141 1.12229 -0.00043 0.00090 0.00026 0.00111 1.12340 D142 -0.96660 -0.00035 -0.00011 -0.00669 -0.00693 -0.97353 D143 -3.02879 -0.00187 -0.00891 -0.01031 -0.01923 -3.04802 D144 -0.93247 0.00108 0.01496 0.00347 0.01853 -0.91394 D145 -3.02136 0.00116 0.01395 -0.00348 0.01049 -3.01087 D146 1.19963 -0.00036 0.00515 -0.00710 -0.00181 1.19782 D147 0.95818 0.00176 0.01340 0.02405 0.03718 0.99536 D148 -1.14064 0.00177 0.01355 0.03096 0.04423 -1.09640 D149 3.10116 -0.00010 -0.00343 0.02531 0.02141 3.12257 D150 -2.05798 -0.00243 -0.01126 0.01933 0.00772 -2.05027 D151 1.06583 0.00077 0.00297 0.04777 0.04890 1.11473 D152 0.66009 -0.00240 -0.01415 -0.02334 -0.03594 0.62415 D153 0.03300 -0.00151 -0.00487 0.01886 0.01374 0.04674 D154 -3.12637 0.00169 0.00936 0.04729 0.05492 -3.07145 D155 2.75108 -0.00148 -0.00776 -0.02382 -0.02991 2.72116 D156 2.07300 -0.00086 -0.00067 0.02642 0.02564 2.09864 D157 -1.08637 0.00233 0.01356 0.05485 0.06682 -1.01955 D158 -1.49211 -0.00084 -0.00356 -0.01626 -0.01802 -1.51013 D159 2.89481 0.00145 0.00829 0.03072 0.03816 2.93297 D160 0.79230 0.00229 0.01496 0.02927 0.04347 0.83577 D161 -1.33516 0.00082 0.00569 0.01613 0.02097 -1.31419 D162 0.88811 0.00181 0.01460 0.01171 0.02642 0.91453 D163 -1.21439 0.00264 0.02127 0.01026 0.03172 -1.18267 D164 2.94133 0.00118 0.01200 -0.00288 0.00923 2.95056 D165 -1.16838 -0.00493 -0.03713 0.01170 -0.02483 -1.19321 D166 3.01231 -0.00410 -0.03046 0.01025 -0.01953 2.99278 D167 0.88485 -0.00557 -0.03973 -0.00289 -0.04202 0.84282 D168 -0.90017 -0.00154 -0.01599 -0.02573 -0.04164 -0.94181 D169 -3.00082 -0.00028 0.00027 -0.02732 -0.02524 -3.02607 D170 1.24534 -0.00843 -0.03662 -0.03720 -0.07544 1.16989 D171 -0.87606 0.00306 0.02247 0.03032 0.05081 -0.82525 D172 1.34098 -0.00497 -0.03185 0.00728 -0.02512 1.31586 D173 -3.02478 0.00463 0.02000 0.03481 0.05734 -2.96744 D174 -0.94851 -0.00177 -0.00961 -0.00300 -0.01241 -0.96093 D175 1.13356 -0.00187 -0.01045 -0.01677 -0.02721 1.10635 D176 -3.04282 -0.00281 -0.01467 -0.02203 -0.03642 -3.07924 D177 1.15084 -0.00047 -0.00711 0.00610 -0.00110 1.14975 D178 -3.05027 -0.00057 -0.00795 -0.00767 -0.01590 -3.06616 D179 -0.94347 -0.00151 -0.01217 -0.01294 -0.02510 -0.96857 D180 -3.03222 -0.00072 -0.00584 0.00121 -0.00449 -3.03671 D181 -0.95014 -0.00082 -0.00669 -0.01255 -0.01929 -0.96943 D182 1.15666 -0.00176 -0.01091 -0.01782 -0.02849 1.12816 D183 1.46240 0.00017 0.00221 0.01753 0.01999 1.48239 D184 -2.73230 0.00189 0.00711 0.00958 0.01655 -2.71575 D185 -0.64756 -0.00098 -0.00431 0.00036 -0.00405 -0.65160 D186 -1.07909 -0.00084 -0.00639 -0.02019 -0.02684 -1.10593 D187 0.97246 -0.00064 -0.00516 -0.00082 -0.00599 0.96647 D188 3.03820 -0.00013 -0.00112 -0.00534 -0.00658 3.03162 D189 3.11056 0.00060 0.00316 -0.00233 0.00069 3.11124 D190 -1.12108 0.00080 0.00440 0.01705 0.02154 -1.09954 D191 0.94466 0.00131 0.00843 0.01252 0.02095 0.96561 D192 1.04874 -0.00196 -0.01167 -0.01511 -0.02683 1.02191 D193 3.10029 -0.00176 -0.01044 0.00426 -0.00598 3.09431 D194 -1.11715 -0.00125 -0.00640 -0.00026 -0.00657 -1.12372 D195 -1.09625 0.00194 0.01057 0.02673 0.03743 -1.05882 D196 3.06792 0.00119 0.00815 0.01175 0.02007 3.08799 D197 1.01425 -0.00082 -0.00424 0.00858 0.00405 1.01829 D198 -0.23808 0.00129 0.00757 0.01545 0.02359 -0.21449 D199 2.91917 -0.00122 -0.00283 -0.00962 -0.01461 2.90456 D200 -3.06003 0.00319 0.01463 0.05209 0.06830 -2.99173 D201 -1.49443 -0.00371 -0.01740 0.00586 -0.01078 -1.50522 D202 -1.82938 0.00120 -0.00236 0.01717 0.01394 -1.81544 D203 -2.24268 -0.00074 -0.00978 0.02073 0.01207 -2.23061 D204 1.29045 -0.00682 -0.02773 -0.03987 -0.06785 1.22260 D205 0.95551 -0.00191 -0.01269 -0.02857 -0.04313 0.91238 D206 0.54220 -0.00385 -0.02011 -0.02500 -0.04500 0.49721 D207 0.61797 0.00157 0.01553 0.01055 0.02609 0.64405 D208 2.70611 0.00097 0.01257 0.00785 0.02036 2.72647 D209 -1.52218 0.00161 0.01370 0.01473 0.02849 -1.49370 Item Value Threshold Converged? Maximum Force 0.026095 0.000450 NO RMS Force 0.004874 0.000300 NO Maximum Displacement 1.310084 0.001800 NO RMS Displacement 0.266673 0.001200 NO Predicted change in Energy=-4.212951D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 00:07:37 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.479010 0.289919 1.460737 2 6 0 -3.241369 -1.440599 -0.148066 3 6 0 -4.415067 -0.799536 -0.915630 4 6 0 -4.412822 0.722802 -0.807590 5 6 0 -4.064435 1.131897 0.600944 6 1 0 -5.323821 -1.180586 -0.434177 7 1 0 -3.641166 1.093475 -1.486750 8 1 0 -4.270454 2.152861 0.899567 9 1 0 -3.338054 -2.521315 -0.144694 10 8 0 -3.173231 -1.022520 1.218692 11 8 0 -1.959017 -1.035505 -0.616341 12 8 0 -4.427592 -1.262185 -2.254880 13 1 0 -4.058255 -0.574328 -2.840764 14 8 0 -5.601234 1.326660 -1.295477 15 1 0 -6.361049 0.990302 -0.786028 16 6 0 -2.902070 0.751784 2.770251 17 8 0 -3.495665 0.411540 3.914265 18 8 0 -1.882713 1.413509 2.748708 19 6 0 -4.686781 -0.401668 3.906737 20 1 0 -5.470457 0.059065 3.298155 21 1 0 -4.465999 -1.406642 3.538044 22 1 0 -5.014943 -0.454266 4.943633 23 6 0 -0.458198 -0.452377 -2.242940 24 6 0 0.927531 -1.134365 -0.341538 25 6 0 0.973158 -2.516548 -1.005146 26 6 0 -0.462454 -2.862613 -1.474474 27 6 0 -1.328549 -1.608300 -1.773263 28 1 0 -0.018530 -0.686799 -3.217209 29 1 0 1.263900 -3.246294 -0.241892 30 1 0 -0.356120 -3.401087 -2.413180 31 1 0 -2.064247 -1.844934 -2.535449 32 1 0 0.166798 -1.194706 0.445180 33 8 0 0.584947 -0.142828 -1.314459 34 8 0 2.064464 -0.686550 0.358759 35 8 0 1.810199 -2.564825 -2.140101 36 1 0 2.737791 -2.578393 -1.819264 37 8 0 -1.143751 -3.743781 -0.588709 38 1 0 -1.133222 -3.358292 0.305745 39 6 0 -1.359279 0.750369 -2.437677 40 8 0 -1.160724 1.745156 -1.533980 41 8 0 -2.197223 0.816907 -3.307505 42 6 0 -1.650987 3.057677 -1.903891 43 1 0 -1.106194 3.768467 -1.280813 44 1 0 -1.413835 3.232761 -2.952638 45 1 0 -2.728853 3.150134 -1.754826 46 6 0 3.520091 1.250524 0.267459 47 6 0 5.050245 0.362281 1.870585 48 6 0 4.846018 -1.059146 1.329559 49 6 0 4.433589 -1.019896 -0.130226 50 6 0 3.186852 -0.145138 -0.328748 51 1 0 4.314584 1.682594 -0.339369 52 1 0 4.067308 -1.568714 1.900735 53 1 0 5.254932 -0.577418 -0.702325 54 1 0 2.972050 -0.038367 -1.391212 55 1 0 5.138152 0.347179 2.962750 56 8 0 3.932208 1.190409 1.625961 57 8 0 6.180605 0.932793 1.259630 58 1 0 6.895800 0.270581 1.303931 59 8 0 6.084291 -1.775608 1.371754 60 1 0 6.206350 -2.166449 2.254635 61 8 0 4.166039 -2.335893 -0.602627 62 1 0 4.983778 -2.858805 -0.512574 63 6 0 2.303226 2.174095 0.304103 64 8 0 2.293909 3.317650 -0.402516 65 8 0 1.330586 1.918080 0.982760 66 6 0 3.462094 3.894273 -1.022201 67 1 0 4.137196 3.140515 -1.430718 68 1 0 3.093254 4.521246 -1.834063 69 1 0 3.992423 4.511123 -0.291743 70 19 0 -1.032599 1.454400 0.901118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1398634 0.0616681 0.0583562 Leave Link 202 at Fri Oct 17 00:07:37 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 6091.3270262030 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 00:07:37 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 1.03D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 630 632 632 635 636 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 00:07:38 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 00:07:39 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.009679 -0.055353 -0.016984 Rot= 0.999996 0.000735 0.002567 -0.000245 Ang= 0.31 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.74775236865 Leave Link 401 at Fri Oct 17 00:07:51 2014, MaxMem= 1048576000 cpu: 98.4 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.70093846876 DIIS: error= 5.84D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.70093846876 IErMin= 1 ErrMin= 5.84D-03 ErrMax= 5.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-01 BMatP= 1.27D-01 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.84D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.861 Goal= None Shift= 0.000 GapD= 0.861 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.62D-04 MaxDP=7.34D-02 OVMax= 6.33D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 9.61D-04 CP: 9.98D-01 E= -2771.90602445445 Delta-E= -0.205085985684 Rises=F Damp=F DIIS: error= 1.52D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.90602445445 IErMin= 2 ErrMin= 1.52D-03 ErrMax= 1.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-03 BMatP= 1.27D-01 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02 Coeff-Com: 0.251D-01 0.975D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.247D-01 0.975D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.03D-04 MaxDP=2.00D-02 DE=-2.05D-01 OVMax= 3.40D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.03D-04 CP: 9.97D-01 9.94D-01 E= -2771.89783015966 Delta-E= 0.008194294789 Rises=F Damp=F DIIS: error= 2.32D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.90602445445 IErMin= 2 ErrMin= 1.52D-03 ErrMax= 2.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-02 BMatP= 7.55D-03 IDIUse=3 WtCom= 1.72D-01 WtEn= 8.28D-01 Coeff-Com: -0.351D-01 0.641D+00 0.394D+00 Coeff-En: 0.000D+00 0.673D+00 0.327D+00 Coeff: -0.604D-02 0.667D+00 0.339D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.70D-04 MaxDP=1.33D-02 DE= 8.19D-03 OVMax= 2.60D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 5.86D-05 CP: 9.97D-01 1.03D+00 4.88D-01 E= -2771.91276979372 Delta-E= -0.014939634062 Rises=F Damp=F DIIS: error= 3.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.91276979372 IErMin= 4 ErrMin= 3.02D-04 ErrMax= 3.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-04 BMatP= 7.55D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03 Coeff-Com: -0.190D-01 0.237D+00 0.122D+00 0.660D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.189D-01 0.237D+00 0.122D+00 0.661D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=3.95D-05 MaxDP=2.30D-03 DE=-1.49D-02 OVMax= 2.62D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.91D-05 CP: 9.97D-01 1.04D+00 4.42D-01 6.62D-01 E= -2771.91289476511 Delta-E= -0.000124971393 Rises=F Damp=F DIIS: error= 1.73D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.91289476511 IErMin= 5 ErrMin= 1.73D-04 ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 2.55D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03 Coeff-Com: -0.798D-02 0.872D-01 0.382D-01 0.428D+00 0.454D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.295D+00 0.705D+00 Coeff: -0.797D-02 0.871D-01 0.382D-01 0.428D+00 0.455D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=1.27D-03 DE=-1.25D-04 OVMax= 1.58D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 9.44D-06 CP: 9.97D-01 1.04D+00 4.48D-01 7.52D-01 6.22D-01 E= -2771.91298332759 Delta-E= -0.000088562478 Rises=F Damp=F DIIS: error= 3.64D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.91298332759 IErMin= 6 ErrMin= 3.64D-05 ErrMax= 3.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-06 BMatP= 1.20D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02 0.172D-01 0.608D-02 0.142D+00 0.220D+00 0.616D+00 Coeff: -0.195D-02 0.172D-01 0.608D-02 0.142D+00 0.220D+00 0.616D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.93D-06 MaxDP=3.50D-04 DE=-8.86D-05 OVMax= 4.92D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.86D-06 CP: 9.97D-01 1.04D+00 4.50D-01 7.71D-01 6.51D-01 CP: 7.65D-01 E= -2771.91298606417 Delta-E= -0.000002736575 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.91298606417 IErMin= 7 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 4.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-03-0.614D-03-0.109D-02 0.354D-01 0.832D-01 0.387D+00 Coeff-Com: 0.496D+00 Coeff: -0.217D-03-0.614D-03-0.109D-02 0.354D-01 0.832D-01 0.387D+00 Coeff: 0.496D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=1.65D-04 DE=-2.74D-06 OVMax= 3.36D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 9.97D-01 1.04D+00 4.51D-01 7.73D-01 6.56D-01 CP: 7.95D-01 5.84D-01 E= -2771.91298692677 Delta-E= -0.000000862599 Rises=F Damp=F DIIS: error= 6.39D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.91298692677 IErMin= 8 ErrMin= 6.39D-06 ErrMax= 6.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03-0.282D-02-0.145D-02 0.117D-02 0.196D-01 0.143D+00 Coeff-Com: 0.298D+00 0.542D+00 Coeff: 0.139D-03-0.282D-02-0.145D-02 0.117D-02 0.196D-01 0.143D+00 Coeff: 0.298D+00 0.542D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=6.62D-07 MaxDP=4.36D-05 DE=-8.63D-07 OVMax= 1.04D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.97D-07 CP: 9.97D-01 1.04D+00 4.50D-01 7.73D-01 6.62D-01 CP: 8.09D-01 6.51D-01 6.42D-01 E= -2771.91298703417 Delta-E= -0.000000107402 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.91298703417 IErMin= 9 ErrMin= 1.73D-06 ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.867D-04-0.136D-02-0.582D-03-0.311D-02 0.167D-02 0.330D-01 Coeff-Com: 0.101D+00 0.284D+00 0.585D+00 Coeff: 0.867D-04-0.136D-02-0.582D-03-0.311D-02 0.167D-02 0.330D-01 Coeff: 0.101D+00 0.284D+00 0.585D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=1.87D-05 DE=-1.07D-07 OVMax= 2.29D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 9.97D-01 1.04D+00 4.50D-01 7.73D-01 6.63D-01 CP: 8.13D-01 6.56D-01 6.95D-01 8.16D-01 E= -2771.91298704256 Delta-E= -0.000000008395 Rises=F Damp=F DIIS: error= 5.77D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.91298704256 IErMin=10 ErrMin= 5.77D-07 ErrMax= 5.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-04-0.383D-03-0.130D-03-0.178D-02-0.132D-02 0.280D-03 Coeff-Com: 0.182D-01 0.898D-01 0.318D+00 0.577D+00 Coeff: 0.316D-04-0.383D-03-0.130D-03-0.178D-02-0.132D-02 0.280D-03 Coeff: 0.182D-01 0.898D-01 0.318D+00 0.577D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=6.57D-08 MaxDP=7.07D-06 DE=-8.39D-09 OVMax= 7.94D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.97D-08 CP: 9.97D-01 1.04D+00 4.50D-01 7.73D-01 6.63D-01 CP: 8.14D-01 6.60D-01 7.11D-01 8.54D-01 7.57D-01 E= -2771.91298704349 Delta-E= -0.000000000924 Rises=F Damp=F DIIS: error= 3.28D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.91298704349 IErMin=11 ErrMin= 3.28D-07 ErrMax= 3.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-10 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-05-0.233D-04 0.141D-04-0.681D-03-0.115D-02-0.538D-02 Coeff-Com: -0.489D-02 0.115D-01 0.107D+00 0.354D+00 0.540D+00 Coeff: 0.582D-05-0.233D-04 0.141D-04-0.681D-03-0.115D-02-0.538D-02 Coeff: -0.489D-02 0.115D-01 0.107D+00 0.354D+00 0.540D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=3.13D-06 DE=-9.24D-10 OVMax= 4.78D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.04D-08 CP: 9.97D-01 1.04D+00 4.50D-01 7.73D-01 6.63D-01 CP: 8.14D-01 6.62D-01 7.14D-01 8.67D-01 8.23D-01 CP: 7.19D-01 E= -2771.91298704354 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.91298704354 IErMin=12 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-11 BMatP= 2.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.875D-06 0.418D-04 0.270D-04-0.146D-03-0.494D-03-0.332D-02 Coeff-Com: -0.563D-02-0.602D-02 0.197D-01 0.132D+00 0.344D+00 0.520D+00 Coeff: -0.875D-06 0.418D-04 0.270D-04-0.146D-03-0.494D-03-0.332D-02 Coeff: -0.563D-02-0.602D-02 0.197D-01 0.132D+00 0.344D+00 0.520D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=9.60D-07 DE=-5.64D-11 OVMax= 1.92D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.92D-09 CP: 9.97D-01 1.04D+00 4.50D-01 7.73D-01 6.63D-01 CP: 8.14D-01 6.61D-01 7.15D-01 8.75D-01 8.40D-01 CP: 7.86D-01 6.73D-01 E= -2771.91298704338 Delta-E= 0.000000000160 Rises=F Damp=F DIIS: error= 4.70D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2771.91298704354 IErMin=13 ErrMin= 4.70D-08 ErrMax= 4.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-12 BMatP= 4.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-05 0.277D-04 0.134D-04 0.131D-04-0.127D-03-0.115D-02 Coeff-Com: -0.260D-02-0.541D-02-0.384D-02 0.238D-01 0.125D+00 0.292D+00 Coeff-Com: 0.572D+00 Coeff: -0.137D-05 0.277D-04 0.134D-04 0.131D-04-0.127D-03-0.115D-02 Coeff: -0.260D-02-0.541D-02-0.384D-02 0.238D-01 0.125D+00 0.292D+00 Coeff: 0.572D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.51D-09 MaxDP=2.40D-07 DE= 1.60D-10 OVMax= 5.12D-07 SCF Done: E(RB3LYP) = -2771.91298704 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0068 KE= 2.753150909901D+03 PE=-1.866281256293D+04 EE= 7.046421639784D+03 Leave Link 502 at Fri Oct 17 00:11:50 2014, MaxMem= 1048576000 cpu: 1901.2 (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 Fri Oct 17 00:11:50 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 17 00:11:50 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Fri Oct 17 00:12:47 2014, MaxMem= 1048576000 cpu: 457.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.02780400D-01 6.55865387D-01 1.19778962D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010956417 -0.000599962 -0.002625287 2 6 0.009693553 0.005513024 -0.003094827 3 6 -0.000983151 -0.003827423 -0.004511855 4 6 -0.003993204 0.002384518 0.000490280 5 6 -0.002580799 -0.002471131 -0.001373447 6 1 -0.002530103 -0.000848976 0.000425424 7 1 -0.001238448 0.002089632 0.000576073 8 1 0.000698512 0.002659022 0.000476072 9 1 0.000749019 -0.004207098 0.000082797 10 8 -0.009566712 -0.004830704 0.003922740 11 8 -0.005839215 -0.003172437 0.003987313 12 8 0.001989507 0.000818549 0.002084427 13 1 -0.001535000 -0.001140639 0.002365045 14 8 0.000431414 -0.002267426 0.003295425 15 1 0.002253389 0.000614091 -0.001364622 16 6 -0.015114147 -0.008429531 0.019497168 17 8 0.008387147 0.003502234 -0.006816488 18 8 -0.045653786 0.000976156 0.102792146 19 6 -0.005418585 -0.003731061 -0.000638904 20 1 0.000998851 0.000470207 0.000204236 21 1 0.000903565 0.000827607 0.000094901 22 1 0.001293538 0.001045988 0.000489191 23 6 0.011470048 -0.001131820 -0.000335737 24 6 0.005673429 0.001504103 -0.001863286 25 6 0.001624777 0.001060204 -0.000423221 26 6 -0.004877859 0.000588373 0.006435236 27 6 0.003490688 -0.002372553 -0.002595406 28 1 0.001263350 -0.001308013 -0.001637233 29 1 0.001727324 -0.002764451 0.000534365 30 1 0.000848902 -0.003108375 -0.002239950 31 1 -0.004390893 -0.000749783 -0.000778502 32 1 -0.001244398 0.002452335 0.001826805 33 8 -0.004392772 0.003115486 0.003935883 34 8 -0.002152292 -0.009190772 -0.003106119 35 8 0.003033210 0.002239452 0.001981941 36 1 -0.001690824 -0.000077372 0.000121798 37 8 -0.000688397 0.002453993 0.001646741 38 1 0.001233481 -0.000602041 -0.003016057 39 6 -0.000084744 0.012793883 0.001256629 40 8 0.003439377 0.001356422 -0.018710339 41 8 -0.000591290 -0.002630883 -0.004481264 42 6 0.000377294 0.001253812 -0.004936493 43 1 -0.000120172 -0.000978390 0.001234228 44 1 -0.001647377 0.002099602 -0.001355824 45 1 -0.000447083 -0.001278121 0.000377145 46 6 -0.001014182 0.000140384 -0.002243490 47 6 0.000078166 0.003777017 -0.001737839 48 6 -0.001738511 -0.000727856 0.002923119 49 6 -0.002629933 -0.003866614 -0.001684793 50 6 -0.000040811 0.002374549 0.002437518 51 1 0.003278287 -0.002081748 0.000559564 52 1 -0.001524491 -0.001722421 0.001511378 53 1 0.001419295 0.001753585 -0.001950205 54 1 -0.000847832 -0.000286385 -0.003187295 55 1 0.001070236 0.001389814 0.001911732 56 8 0.001996394 -0.007701986 0.003292424 57 8 0.002948282 0.004056407 0.001084550 58 1 -0.002776507 -0.000146404 -0.001411441 59 8 0.002067510 -0.002206150 0.002471890 60 1 -0.001422110 0.000917562 -0.002479047 61 8 -0.000836381 -0.002219492 -0.004211989 62 1 -0.002299299 0.002641987 0.001451041 63 6 0.000369977 0.006836369 0.002346118 64 8 0.001077317 -0.002868857 -0.002123421 65 8 0.010147011 0.003842368 -0.000849534 66 6 0.000665128 0.000913609 -0.001134162 67 1 -0.000963690 0.001782438 -0.001477443 68 1 -0.000914047 0.000347689 0.000477132 69 1 0.000006290 -0.000537027 0.000340509 70 19 0.058041197 0.003491433 -0.090545465 ------------------------------------------------------------------- Cartesian Forces: Max 0.102792146 RMS 0.011400084 Leave Link 716 at Fri Oct 17 00:12:47 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 0.710475679 RMS 0.056705238 Search for a local minimum. Step number 3 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .56705D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.19D-02 DEPred=-4.21D-02 R=-5.20D-01 Trust test=-5.20D-01 RLast= 9.23D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.44236. Iteration 1 RMS(Cart)= 0.11847903 RMS(Int)= 0.00189182 Iteration 2 RMS(Cart)= 0.00370552 RMS(Int)= 0.00017763 Iteration 3 RMS(Cart)= 0.00000637 RMS(Int)= 0.00017762 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017762 ITry= 1 IFail=0 DXMaxC= 5.82D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52891 0.01198 0.00215 0.00000 0.00210 2.53101 R2 2.58733 -0.00226 0.00514 0.00000 0.00512 2.59245 R3 2.84151 0.07811 -0.00275 0.00000 -0.00275 2.83876 R4 2.91391 -0.00313 0.01005 0.00000 0.01009 2.92400 R5 2.05042 0.00412 0.01701 0.00000 0.01701 2.06743 R6 2.70400 0.05468 -0.00401 0.00000 -0.00397 2.70003 R7 2.69099 0.10652 -0.00163 0.00000 -0.00163 2.68936 R8 2.88404 0.02810 0.01377 0.00000 0.01380 2.89784 R9 2.07253 0.00258 0.01145 0.00000 0.01145 2.08398 R10 2.67768 -0.00411 -0.00907 0.00000 -0.00907 2.66861 R11 2.84885 0.04588 -0.00311 0.00000 -0.00315 2.84570 R12 2.06501 -0.00052 0.01534 0.00000 0.01534 2.08034 R13 2.68248 -0.00361 -0.00874 0.00000 -0.00874 2.67374 R14 2.04753 0.00250 0.00821 0.00000 0.00821 2.05574 R15 2.71493 0.12535 -0.00713 0.00000 -0.00713 2.70781 R16 1.84461 -0.00281 -0.01333 0.00000 -0.01333 1.83128 R17 1.84187 -0.00268 -0.01264 0.00000 -0.01264 1.82923 R18 2.51900 -0.00901 0.01717 0.00000 0.01717 2.53617 R19 2.29696 -0.03958 0.00139 0.00000 0.00139 2.29835 R20 2.72548 0.00261 -0.01518 0.00000 -0.01518 2.71030 R21 2.06733 -0.00063 0.00110 0.00000 0.00110 2.06842 R22 2.06547 -0.00061 0.00158 0.00000 0.00158 2.06705 R23 2.05764 0.00003 0.00293 0.00000 0.00293 2.06057 R24 2.87479 0.10242 0.01969 0.00000 0.01962 2.89441 R25 2.06790 0.00225 0.01386 0.00000 0.01386 2.08176 R26 2.70307 0.02251 -0.00692 0.00000 -0.00690 2.69616 R27 2.86371 0.00049 0.00895 0.00000 0.00890 2.87261 R28 2.89867 -0.03463 0.01012 0.00000 0.01011 2.90878 R29 2.07120 0.00204 0.01449 0.00000 0.01449 2.08569 R30 2.70375 0.00198 -0.00691 0.00000 -0.00675 2.69700 R31 2.66148 -0.01084 -0.00625 0.00000 -0.00633 2.65515 R32 2.92817 -0.01643 0.01063 0.00000 0.01060 2.93877 R33 2.06976 0.00267 0.01232 0.00000 0.01232 2.08208 R34 2.66652 -0.00097 -0.00255 0.00000 -0.00255 2.66397 R35 2.93528 0.00738 0.01018 0.00000 0.01012 2.94541 R36 2.05488 0.00356 0.01645 0.00000 0.01645 2.07133 R37 2.68926 -0.00226 -0.01206 0.00000 -0.01206 2.67720 R38 2.05118 0.00369 0.01801 0.00000 0.01801 2.06919 R39 2.68949 0.02286 0.00122 0.00000 0.00106 2.69055 R40 1.85496 -0.00156 -0.01291 0.00000 -0.01291 1.84206 R41 1.84067 -0.00299 -0.01160 0.00000 -0.01160 1.82908 R42 2.56731 -0.02192 0.02316 0.00000 0.02314 2.59045 R43 2.28585 0.00349 0.00034 0.00000 0.00034 2.28619 R44 6.47764 -0.03919 -0.10653 0.00000 -0.10659 6.37105 R45 2.73841 -0.00152 -0.00085 0.00000 -0.00122 2.73719 R46 4.64068 -0.02164 -0.13446 0.00000 -0.13485 4.50583 R47 2.06166 0.00001 0.00351 0.00000 0.00351 2.06517 R48 2.05864 0.00128 0.00362 0.00000 0.00362 2.06226 R49 2.06367 0.00038 0.00228 0.00000 0.00228 2.06594 R50 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0.01443 2.77289 D111 -1.40972 -0.00178 0.00186 0.00000 0.00185 -1.40787 D112 0.95495 0.02154 -0.00209 0.00000 -0.00193 0.95302 D113 -1.28444 -0.00851 -0.00160 0.00000 -0.00164 -1.28608 D114 2.98382 -0.01436 0.00333 0.00000 0.00321 2.98703 D115 2.20755 -0.01003 0.02371 0.00000 0.02366 2.23121 D116 -2.02712 -0.00684 0.02333 0.00000 0.02326 -2.00385 D117 0.11177 -0.01841 0.02130 0.00000 0.02124 0.13301 D118 2.80311 -0.00408 -0.04608 0.00000 -0.04623 2.75688 D119 -0.35628 0.01091 -0.04463 0.00000 -0.04507 -0.40135 D120 2.68117 0.01199 -0.00963 0.00000 -0.00941 2.67176 D121 1.17404 0.01164 -0.00371 0.00000 -0.00343 1.17060 D122 1.11764 0.01211 -0.00171 0.00000 -0.00193 1.11571 D123 -1.07963 0.01493 0.02616 0.00000 0.02674 -1.05289 D124 -2.58676 0.01459 0.03209 0.00000 0.03271 -2.55405 D125 -2.64316 0.01505 0.03409 0.00000 0.03421 -2.60895 D126 -2.78658 0.00536 0.01983 0.00000 0.01981 -2.76677 D127 -0.73214 0.01429 0.02306 0.00000 0.02297 -0.70917 D128 1.37900 0.00904 0.03289 0.00000 0.03297 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0.00000 0.00075 1.19858 D147 0.99536 0.00389 -0.01645 0.00000 -0.01639 0.97897 D148 -1.09640 -0.00211 -0.01957 0.00000 -0.01952 -1.11593 D149 3.12257 -0.00296 -0.00947 0.00000 -0.00939 3.11318 D150 -2.05027 -0.00226 -0.00341 0.00000 -0.00329 -2.05356 D151 1.11473 -0.00488 -0.02163 0.00000 -0.02133 1.09340 D152 0.62415 -0.00630 0.01590 0.00000 0.01563 0.63978 D153 0.04674 -0.00427 -0.00608 0.00000 -0.00600 0.04074 D154 -3.07145 -0.00689 -0.02430 0.00000 -0.02403 -3.09548 D155 2.72116 -0.00831 0.01323 0.00000 0.01292 2.73408 D156 2.09864 -0.00046 -0.01134 0.00000 -0.01128 2.08736 D157 -1.01955 -0.00308 -0.02956 0.00000 -0.02931 -1.04887 D158 -1.51013 -0.00450 0.00797 0.00000 0.00764 -1.50249 D159 2.93297 -0.00020 -0.01688 0.00000 -0.01674 2.91623 D160 0.83577 -0.00023 -0.01923 0.00000 -0.01910 0.81667 D161 -1.31419 -0.00036 -0.00928 0.00000 -0.00913 -1.32332 D162 0.91453 -0.00027 -0.01169 0.00000 -0.01171 0.90283 D163 -1.18267 -0.00031 -0.01403 0.00000 -0.01407 -1.19674 D164 2.95056 -0.00043 -0.00408 0.00000 -0.00410 2.94646 D165 -1.19321 0.00077 0.01098 0.00000 0.01090 -1.18231 D166 2.99278 0.00073 0.00864 0.00000 0.00853 3.00131 D167 0.84282 0.00061 0.01859 0.00000 0.01850 0.86132 D168 -0.94181 -0.00266 0.01842 0.00000 0.01840 -0.92341 D169 -3.02607 -0.00191 0.01117 0.00000 0.01082 -3.01525 D170 1.16989 -0.00020 0.03337 0.00000 0.03370 1.20360 D171 -0.82525 0.00011 -0.02248 0.00000 -0.02213 -0.84738 D172 1.31586 0.00184 0.01111 0.00000 0.01119 1.32705 D173 -2.96744 0.00176 -0.02537 0.00000 -0.02579 -2.99323 D174 -0.96093 -0.00197 0.00549 0.00000 0.00546 -0.95546 D175 1.10635 -0.00156 0.01204 0.00000 0.01204 1.11839 D176 -3.07924 -0.00005 0.01611 0.00000 0.01605 -3.06318 D177 1.14975 -0.00127 0.00049 0.00000 0.00051 1.15025 D178 -3.06616 -0.00086 0.00703 0.00000 0.00709 -3.05908 D179 -0.96857 0.00065 0.01110 0.00000 0.01110 -0.95747 D180 -3.03671 -0.00150 0.00199 0.00000 0.00196 -3.03475 D181 -0.96943 -0.00109 0.00853 0.00000 0.00854 -0.96089 D182 1.12816 0.00041 0.01260 0.00000 0.01255 1.14072 D183 1.48239 0.00224 -0.00884 0.00000 -0.00889 1.47350 D184 -2.71575 -0.00123 -0.00732 0.00000 -0.00730 -2.72305 D185 -0.65160 0.00012 0.00179 0.00000 0.00181 -0.64979 D186 -1.10593 -0.01210 0.01187 0.00000 0.01193 -1.09400 D187 0.96647 0.00705 0.00265 0.00000 0.00265 0.96911 D188 3.03162 -0.00241 0.00291 0.00000 0.00293 3.03455 D189 3.11124 -0.01068 -0.00030 0.00000 -0.00026 3.11098 D190 -1.09954 0.00847 -0.00953 0.00000 -0.00955 -1.10909 D191 0.96561 -0.00099 -0.00927 0.00000 -0.00927 0.95635 D192 1.02191 -0.00939 0.01187 0.00000 0.01188 1.03380 D193 3.09431 0.00976 0.00265 0.00000 0.00260 3.09691 D194 -1.12372 0.00030 0.00291 0.00000 0.00288 -1.12084 D195 -1.05882 0.00062 -0.01656 0.00000 -0.01658 -1.07540 D196 3.08799 0.00046 -0.00888 0.00000 -0.00892 3.07907 D197 1.01829 0.00111 -0.00179 0.00000 -0.00173 1.01657 D198 -0.21449 -0.00106 -0.01044 0.00000 -0.01057 -0.22506 D199 2.90456 0.00140 0.00646 0.00000 0.00702 2.91158 D200 -2.99173 0.00340 -0.03021 0.00000 -0.03064 -3.02237 D201 -1.50522 -0.00296 0.00477 0.00000 0.00459 -1.50062 D202 -1.81544 -0.00404 -0.00617 0.00000 -0.00600 -1.82144 D203 -2.23061 -0.00229 -0.00534 0.00000 -0.00557 -2.23618 D204 1.22260 -0.00375 0.03001 0.00000 0.03011 1.25271 D205 0.91238 -0.00483 0.01908 0.00000 0.01952 0.93190 D206 0.49721 -0.00307 0.01990 0.00000 0.01995 0.51716 D207 0.64405 0.00272 -0.01154 0.00000 -0.01155 0.63250 D208 2.72647 0.00198 -0.00900 0.00000 -0.00899 2.71748 D209 -1.49370 0.00103 -0.01260 0.00000 -0.01261 -1.50630 Item Value Threshold Converged? Maximum Force 0.710476 0.000450 NO RMS Force 0.056705 0.000300 NO Maximum Displacement 0.582340 0.001800 NO RMS Displacement 0.118328 0.001200 NO Predicted change in Energy=-6.544866D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 00:12:48 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.548646 0.214774 1.549882 2 6 0 -3.257908 -1.441778 -0.135779 3 6 0 -4.431810 -0.774834 -0.891634 4 6 0 -4.432616 0.748482 -0.715466 5 6 0 -4.132154 1.089428 0.720208 6 1 0 -5.354141 -1.188331 -0.450626 7 1 0 -3.653974 1.177230 -1.364932 8 1 0 -4.385941 2.089142 1.066022 9 1 0 -3.351152 -2.531558 -0.160371 10 8 0 -3.198908 -1.076050 1.244153 11 8 0 -1.969653 -1.011660 -0.560929 12 8 0 -4.434226 -1.192818 -2.240522 13 1 0 -4.062177 -0.492435 -2.797430 14 8 0 -5.611251 1.366635 -1.195678 15 1 0 -6.373388 0.999636 -0.725083 16 6 0 -3.073847 0.599556 2.922156 17 8 0 -3.726793 0.183055 4.018229 18 8 0 -2.083833 1.294379 3.049910 19 6 0 -4.885578 -0.653212 3.896214 20 1 0 -5.649616 -0.184230 3.268225 21 1 0 -4.620201 -1.634520 3.492375 22 1 0 -5.262917 -0.762427 4.913403 23 6 0 -0.444538 -0.429500 -2.213154 24 6 0 0.941197 -1.093977 -0.327075 25 6 0 0.968069 -2.501358 -0.949878 26 6 0 -0.475396 -2.836919 -1.421301 27 6 0 -1.336387 -1.571941 -1.717772 28 1 0 -0.007934 -0.701290 -3.187359 29 1 0 1.265061 -3.219151 -0.168528 30 1 0 -0.394438 -3.398449 -2.359153 31 1 0 -2.083114 -1.810591 -2.482233 32 1 0 0.194303 -1.112190 0.485308 33 8 0 0.629585 -0.122954 -1.325518 34 8 0 2.080485 -0.626623 0.349497 35 8 0 1.806942 -2.592631 -2.079148 36 1 0 2.726267 -2.597381 -1.755104 37 8 0 -1.149958 -3.714032 -0.536586 38 1 0 -1.130760 -3.333474 0.353160 39 6 0 -1.303366 0.805231 -2.433658 40 8 0 -1.079039 1.844038 -1.567822 41 8 0 -2.148927 0.889271 -3.294804 42 6 0 -1.491113 3.150684 -2.037821 43 1 0 -0.916102 3.871624 -1.451382 44 1 0 -1.239003 3.259761 -3.093984 45 1 0 -2.565082 3.300636 -1.898889 46 6 0 3.580236 1.261185 0.184793 47 6 0 5.077455 0.389450 1.835888 48 6 0 4.845175 -1.053083 1.340323 49 6 0 4.441443 -1.052457 -0.132165 50 6 0 3.215335 -0.146060 -0.363468 51 1 0 4.391077 1.659340 -0.441194 52 1 0 4.047536 -1.524105 1.931910 53 1 0 5.280051 -0.657341 -0.727667 54 1 0 3.009807 -0.073205 -1.438761 55 1 0 5.142303 0.423284 2.935039 56 8 0 3.991895 1.244083 1.545962 57 8 0 6.208759 0.952556 1.224366 58 1 0 6.935535 0.315945 1.295156 59 8 0 6.059858 -1.794246 1.425723 60 1 0 6.151989 -2.141108 2.322894 61 8 0 4.126187 -2.367187 -0.567178 62 1 0 4.922373 -2.908699 -0.468519 63 6 0 2.388767 2.219673 0.180070 64 8 0 2.387140 3.353253 -0.557075 65 8 0 1.381202 2.029813 0.834484 66 6 0 3.559091 3.904122 -1.178204 67 1 0 4.242398 3.139178 -1.555546 68 1 0 3.191843 4.504626 -2.011812 69 1 0 4.081968 4.545262 -0.462575 70 19 0 -0.931046 1.664224 0.805160 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1363677 0.0598408 0.0578892 Leave Link 202 at Fri Oct 17 00:12:48 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 6036.1424124867 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 00:12:48 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 1.05D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 638 638 638 638 638 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 00:12:49 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 00:12:49 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.005650 -0.030031 -0.009243 Rot= 0.999999 0.000506 0.001433 -0.000128 Ang= 0.17 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.004078 0.025309 0.007740 Rot= 0.999999 -0.000259 -0.001110 0.000120 Ang= -0.13 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 5.58D-01 Max alpha theta= 7.282 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Oct 17 00:12:51 2014, MaxMem= 1048576000 cpu: 15.7 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.95760787558 DIIS: error= 1.78D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.95760787558 IErMin= 1 ErrMin= 1.78D-03 ErrMax= 1.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-03 BMatP= 1.81D-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= 120.929 Goal= None Shift= 0.000 GapD= 120.929 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.15D-04 MaxDP=1.07D-02 OVMax= 1.11D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.15D-04 CP: 1.00D+00 E= -2771.95814180472 Delta-E= -0.000533929135 Rises=F Damp=F DIIS: error= 9.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.95814180472 IErMin= 2 ErrMin= 9.38D-04 ErrMax= 9.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-04 BMatP= 1.81D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.38D-03 Coeff-Com: 0.379D+00 0.621D+00 Coeff-En: 0.234D+00 0.766D+00 Coeff: 0.377D+00 0.623D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.97D-05 MaxDP=1.22D-02 DE=-5.34D-04 OVMax= 1.55D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 6.20D-05 CP: 1.00D+00 7.25D-01 E= -2771.95811745817 Delta-E= 0.000024346544 Rises=F Damp=F DIIS: error= 9.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.95814180472 IErMin= 2 ErrMin= 9.38D-04 ErrMax= 9.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-04 BMatP= 9.42D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.53D-03 Coeff-Com: 0.734D-02 0.502D+00 0.490D+00 Coeff-En: 0.000D+00 0.506D+00 0.494D+00 Coeff: 0.727D-02 0.502D+00 0.490D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.74D-05 MaxDP=6.17D-03 DE= 2.43D-05 OVMax= 9.55D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.87D-06 CP: 1.00D+00 8.78D-01 4.92D-01 E= -2771.95884129022 Delta-E= -0.000723832047 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.95884129022 IErMin= 4 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 9.42D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: -0.421D-02 0.292D+00 0.298D+00 0.415D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.420D-02 0.292D+00 0.297D+00 0.415D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.80D-06 MaxDP=9.61D-04 DE=-7.24D-04 OVMax= 1.04D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.83D-06 CP: 1.00D+00 8.80D-01 5.11D-01 5.02D-01 E= -2771.95885632595 Delta-E= -0.000015035732 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.95885632595 IErMin= 5 ErrMin= 1.97D-05 ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-07 BMatP= 2.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-02 0.915D-01 0.942D-01 0.202D+00 0.615D+00 Coeff: -0.254D-02 0.915D-01 0.942D-01 0.202D+00 0.615D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=1.23D-04 DE=-1.50D-05 OVMax= 1.56D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.54D-07 CP: 1.00D+00 8.82D-01 5.09D-01 5.36D-01 6.61D-01 E= -2771.95885683063 Delta-E= -0.000000504677 Rises=F Damp=F DIIS: error= 5.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.95885683063 IErMin= 6 ErrMin= 5.39D-06 ErrMax= 5.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-08 BMatP= 7.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.318D-01 0.327D-01 0.834D-01 0.339D+00 0.515D+00 Coeff: -0.108D-02 0.318D-01 0.327D-01 0.834D-01 0.339D+00 0.515D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.66D-07 MaxDP=4.71D-05 DE=-5.05D-07 OVMax= 6.73D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.32D-07 CP: 1.00D+00 8.82D-01 5.08D-01 5.34D-01 7.15D-01 CP: 7.06D-01 E= -2771.95885688715 Delta-E= -0.000000056521 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.95885688715 IErMin= 7 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 7.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-03 0.424D-02 0.431D-02 0.169D-01 0.105D+00 0.310D+00 Coeff-Com: 0.560D+00 Coeff: -0.252D-03 0.424D-02 0.431D-02 0.169D-01 0.105D+00 0.310D+00 Coeff: 0.560D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=1.50D-05 DE=-5.65D-08 OVMax= 2.28D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 8.82D-01 5.09D-01 5.39D-01 7.26D-01 CP: 7.46D-01 6.61D-01 E= -2771.95885689469 Delta-E= -0.000000007540 Rises=F Damp=F DIIS: error= 6.58D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.95885689469 IErMin= 8 ErrMin= 6.58D-07 ErrMax= 6.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 1.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-05-0.194D-02-0.204D-02-0.119D-02 0.177D-01 0.120D+00 Coeff-Com: 0.340D+00 0.528D+00 Coeff: 0.450D-05-0.194D-02-0.204D-02-0.119D-02 0.177D-01 0.120D+00 Coeff: 0.340D+00 0.528D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.49D-08 MaxDP=6.70D-06 DE=-7.54D-09 OVMax= 7.64D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.12D-08 CP: 1.00D+00 8.82D-01 5.09D-01 5.38D-01 7.27D-01 CP: 7.66D-01 7.16D-01 5.88D-01 E= -2771.95885689588 Delta-E= -0.000000001190 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.95885689588 IErMin= 9 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-04-0.140D-02-0.149D-02-0.176D-02 0.266D-02 0.479D-01 Coeff-Com: 0.154D+00 0.302D+00 0.499D+00 Coeff: 0.187D-04-0.140D-02-0.149D-02-0.176D-02 0.266D-02 0.479D-01 Coeff: 0.154D+00 0.302D+00 0.499D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=1.53D-06 DE=-1.19D-09 OVMax= 1.66D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 8.82D-01 5.09D-01 5.38D-01 7.27D-01 CP: 7.69D-01 7.18D-01 6.13D-01 6.19D-01 E= -2771.95885689627 Delta-E= -0.000000000386 Rises=F Damp=F DIIS: error= 6.14D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.95885689627 IErMin=10 ErrMin= 6.14D-08 ErrMax= 6.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.999D-05-0.553D-03-0.605D-03-0.798D-03-0.846D-03 0.121D-01 Coeff-Com: 0.433D-01 0.106D+00 0.288D+00 0.553D+00 Coeff: 0.999D-05-0.553D-03-0.605D-03-0.798D-03-0.846D-03 0.121D-01 Coeff: 0.433D-01 0.106D+00 0.288D+00 0.553D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.27D-09 MaxDP=5.69D-07 DE=-3.86D-10 OVMax= 7.97D-07 SCF Done: E(RB3LYP) = -2771.95885690 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0070 KE= 2.752572291640D+03 PE=-1.855184912307D+04 EE= 6.991175562046D+03 Leave Link 502 at Fri Oct 17 00:15:47 2014, MaxMem= 1048576000 cpu: 1401.6 (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 Fri Oct 17 00:15:48 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 17 00:15:48 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 Fri Oct 17 00:16:44 2014, MaxMem= 1048576000 cpu: 446.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.43238730D-01 7.64603018D-01 8.10955641D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005391983 -0.002207617 -0.001351665 2 6 0.006693523 0.002911654 0.003281813 3 6 -0.000498303 -0.004217484 -0.001486947 4 6 -0.001129333 0.001858979 -0.002201512 5 6 0.000014040 0.000243613 -0.000296030 6 1 0.001763490 0.002334004 0.002105598 7 1 -0.001665053 -0.002309590 0.002787233 8 1 0.001504101 -0.000572826 0.000252891 9 1 0.001770469 0.001900479 -0.002042662 10 8 -0.013306128 -0.001961263 0.006454562 11 8 -0.002515328 -0.001319917 -0.002232440 12 8 0.001175635 -0.002432105 0.001097573 13 1 0.001100271 0.003158032 -0.001901891 14 8 0.001337759 0.000641143 -0.001504699 15 1 -0.002940849 -0.001355511 0.001771008 16 6 -0.005236663 -0.003320847 0.020320580 17 8 0.008085572 0.003674910 -0.012066886 18 8 -0.000772080 0.001772127 0.002738786 19 6 -0.006462316 -0.004729355 0.000971194 20 1 0.000739067 0.000469351 0.000426132 21 1 0.000656667 0.000819902 0.000307149 22 1 -0.000177628 -0.000074825 -0.000829627 23 6 0.010033098 -0.001200803 -0.004897121 24 6 0.005460826 0.001572950 0.004300594 25 6 0.001471039 0.000300862 -0.000807836 26 6 -0.002585125 -0.002706405 0.001813200 27 6 0.002769839 -0.002328146 -0.008258661 28 1 -0.003448937 -0.000003172 0.001010943 29 1 -0.001769636 0.000488437 -0.001228520 30 1 0.003133766 0.002561185 0.001364051 31 1 0.000649768 0.001030459 0.002540013 32 1 -0.000828546 0.001651088 -0.004132271 33 8 -0.009520010 0.001723556 0.006217045 34 8 0.003076712 -0.010438925 -0.001737832 35 8 -0.002929044 0.003409791 -0.001433791 36 1 0.004010039 -0.000655686 0.001450863 37 8 -0.003349939 -0.000466043 0.000307771 38 1 0.000594214 0.001398813 0.002801921 39 6 -0.006959455 0.016287955 -0.000246575 40 8 0.007908711 -0.006683342 -0.026547943 41 8 0.001671143 -0.006786499 -0.004007323 42 6 -0.001759297 0.003433851 -0.001886105 43 1 -0.000856273 -0.001247620 0.000692047 44 1 -0.001490437 -0.000152982 -0.000032905 45 1 0.000167824 -0.000466625 -0.000504078 46 6 0.004615016 0.004145902 -0.004862541 47 6 -0.001821027 0.007748790 -0.000169982 48 6 -0.003943279 0.003088868 0.001312723 49 6 -0.001983345 0.001577500 -0.000166396 50 6 0.001321557 0.002432933 -0.000352747 51 1 -0.001187537 -0.004035846 0.003442407 52 1 0.000747577 0.001029599 -0.001887573 53 1 -0.001576961 0.000845501 0.001954112 54 1 -0.000961255 -0.000738814 0.002296086 55 1 0.001844728 -0.000941472 -0.001666233 56 8 -0.005732577 -0.008232718 0.002694421 57 8 0.001870674 0.002287260 -0.000234390 58 1 0.002036014 -0.004497207 -0.000694656 59 8 0.002340042 -0.000265875 -0.003036930 60 1 0.000637067 -0.002190482 0.003216681 61 8 -0.003791289 -0.000258363 -0.002890259 62 1 0.002796993 -0.001949429 0.001729790 63 6 -0.011306276 0.015484817 -0.000058876 64 8 0.006448135 -0.010288188 0.000410254 65 8 0.021878415 -0.002388606 0.001807582 66 6 0.002753132 0.002817778 -0.003121814 67 1 -0.001583834 0.001868574 -0.001204812 68 1 0.000844309 0.000320957 0.000289773 69 1 0.000043943 -0.000429302 -0.000038352 70 19 -0.006485434 -0.003437733 0.017854088 ------------------------------------------------------------------- Cartesian Forces: Max 0.026547943 RMS 0.004839704 Leave Link 716 at Fri Oct 17 00:16:44 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095446885 RMS 0.007902028 Search for a local minimum. Step number 4 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .79020D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00379 0.00497 0.00507 0.00577 Eigenvalues --- 0.00624 0.00667 0.00698 0.00784 0.00937 Eigenvalues --- 0.00994 0.01069 0.01229 0.01235 0.01371 Eigenvalues --- 0.01403 0.01473 0.01507 0.01523 0.01532 Eigenvalues --- 0.01538 0.01543 0.01623 0.01660 0.01685 Eigenvalues --- 0.01691 0.01762 0.01771 0.01851 0.02218 Eigenvalues --- 0.02308 0.02321 0.02423 0.02643 0.02701 Eigenvalues --- 0.02985 0.03056 0.03182 0.03394 0.03490 Eigenvalues --- 0.03666 0.03720 0.03932 0.04157 0.04273 Eigenvalues --- 0.04397 0.04521 0.04653 0.04713 0.04760 Eigenvalues --- 0.04789 0.04918 0.05012 0.05093 0.05109 Eigenvalues --- 0.05172 0.05201 0.05424 0.05705 0.05730 Eigenvalues --- 0.06097 0.06325 0.06365 0.06496 0.06608 Eigenvalues --- 0.06735 0.06946 0.07014 0.07038 0.07080 Eigenvalues --- 0.07150 0.07376 0.07755 0.07793 0.08345 Eigenvalues --- 0.08464 0.09283 0.09753 0.10080 0.10141 Eigenvalues --- 0.10262 0.10351 0.10638 0.10774 0.10808 Eigenvalues --- 0.10938 0.11906 0.11962 0.12629 0.14001 Eigenvalues --- 0.14193 0.14420 0.15048 0.15403 0.15793 Eigenvalues --- 0.15924 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16016 0.16286 0.16457 Eigenvalues --- 0.16985 0.17285 0.17839 0.17907 0.18478 Eigenvalues --- 0.18625 0.19004 0.19446 0.19805 0.19980 Eigenvalues --- 0.20138 0.20325 0.20527 0.21710 0.22170 Eigenvalues --- 0.22787 0.23630 0.24390 0.24594 0.24800 Eigenvalues --- 0.24932 0.25000 0.25000 0.25248 0.26028 Eigenvalues --- 0.26229 0.26432 0.26541 0.26634 0.26783 Eigenvalues --- 0.26908 0.27319 0.28106 0.28967 0.30429 Eigenvalues --- 0.31166 0.31396 0.31439 0.31576 0.31612 Eigenvalues --- 0.31677 0.31767 0.31794 0.31824 0.31831 Eigenvalues --- 0.31854 0.31989 0.32058 0.32112 0.33709 Eigenvalues --- 0.33790 0.33993 0.34043 0.34062 0.34206 Eigenvalues --- 0.34231 0.34276 0.34363 0.34405 0.34495 Eigenvalues --- 0.37330 0.39344 0.39701 0.39849 0.41371 Eigenvalues --- 0.41459 0.42534 0.43137 0.43438 0.43572 Eigenvalues --- 0.43644 0.43745 0.44253 0.44742 0.45080 Eigenvalues --- 0.45385 0.45572 0.45644 0.46767 0.47163 Eigenvalues --- 0.53948 0.54395 0.54589 0.56315 0.57529 Eigenvalues --- 0.57603 0.57762 0.57875 0.58203 0.58233 Eigenvalues --- 0.73764 0.94620 0.98227 0.99784 RFO step: Lambda=-7.02335952D-02 EMin= 2.95027737D-03 Quartic linear search produced a step of -0.01067. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.17100977 RMS(Int)= 0.00302958 Iteration 2 RMS(Cart)= 0.01205875 RMS(Int)= 0.00008762 Iteration 3 RMS(Cart)= 0.00006222 RMS(Int)= 0.00008627 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008627 ITry= 1 IFail=0 DXMaxC= 8.41D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53101 0.00038 0.00003 -0.00166 -0.00167 2.52934 R2 2.59245 -0.00258 0.00007 -0.00492 -0.00487 2.58758 R3 2.83876 0.00950 -0.00004 0.00949 0.00946 2.84822 R4 2.92400 -0.00054 0.00013 -0.00990 -0.00974 2.91425 R5 2.06743 -0.00200 0.00023 -0.01638 -0.01615 2.05128 R6 2.70003 0.00871 -0.00005 0.00652 0.00649 2.70652 R7 2.68936 0.01818 -0.00002 0.00842 0.00840 2.69776 R8 2.89784 0.00073 0.00018 -0.01143 -0.01122 2.88662 R9 2.08398 -0.00151 0.00015 -0.01101 -0.01086 2.07312 R10 2.66861 0.00055 -0.00012 0.00867 0.00855 2.67716 R11 2.84570 0.00474 -0.00004 0.00495 0.00488 2.85059 R12 2.08034 -0.00372 0.00021 -0.01606 -0.01585 2.06449 R13 2.67374 0.00093 -0.00012 0.00830 0.00818 2.68193 R14 2.05574 -0.00080 0.00011 -0.00773 -0.00762 2.04812 R15 2.70781 0.01833 -0.00010 0.01565 0.01556 2.72336 R16 1.83128 0.00379 -0.00018 0.01377 0.01359 1.84488 R17 1.82923 0.00369 -0.00017 0.01301 0.01284 1.84207 R18 2.53617 -0.01058 0.00023 -0.02244 -0.02221 2.51396 R19 2.29835 0.00067 0.00002 -0.00190 -0.00188 2.29647 R20 2.71030 0.00620 -0.00020 0.01631 0.01610 2.72640 R21 2.06842 -0.00056 0.00001 -0.00143 -0.00141 2.06701 R22 2.06705 -0.00069 0.00002 -0.00196 -0.00194 2.06512 R23 2.06057 -0.00070 0.00004 -0.00314 -0.00310 2.05747 R24 2.89441 0.01734 0.00027 -0.00549 -0.00529 2.88912 R25 2.08176 -0.00226 0.00019 -0.01365 -0.01346 2.06830 R26 2.69616 0.00359 -0.00009 0.00546 0.00546 2.70162 R27 2.87261 0.00115 0.00012 -0.00701 -0.00684 2.86578 R28 2.90878 -0.00796 0.00014 -0.01108 -0.01089 2.89789 R29 2.08569 -0.00251 0.00019 -0.01438 -0.01419 2.07150 R30 2.69700 0.00100 -0.00009 0.00455 0.00453 2.70153 R31 2.65515 -0.00401 -0.00008 0.00314 0.00317 2.65832 R32 2.93877 -0.00377 0.00014 -0.00978 -0.00960 2.92917 R33 2.08208 -0.00166 0.00017 -0.01184 -0.01168 2.07040 R34 2.66397 0.00045 -0.00003 0.00236 0.00233 2.66630 R35 2.94541 -0.00063 0.00014 -0.00924 -0.00915 2.93626 R36 2.07133 -0.00225 0.00022 -0.01592 -0.01570 2.05563 R37 2.67720 0.00268 -0.00016 0.01221 0.01205 2.68925 R38 2.06919 -0.00244 0.00024 -0.01757 -0.01733 2.05186 R39 2.69055 0.00227 0.00002 0.00045 0.00055 2.69110 R40 1.84206 0.00427 -0.00017 0.01366 0.01349 1.85554 R41 1.82908 0.00314 -0.00016 0.01181 0.01165 1.84073 R42 2.59045 -0.01177 0.00031 -0.02989 -0.02962 2.56083 R43 2.28619 0.00121 0.00000 0.00001 0.00002 2.28620 R44 6.37105 0.00714 -0.00143 0.07476 0.07333 6.44438 R45 2.73719 0.00063 -0.00001 0.00020 0.00030 2.73749 R46 4.50583 0.01152 -0.00181 0.09719 0.09542 4.60125 R47 2.06517 -0.00091 0.00005 -0.00370 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1.53389 D70 -2.26751 0.00492 0.00021 0.01471 0.01488 -2.25263 D71 0.89127 0.00100 0.00019 -0.00154 -0.00140 0.88987 D72 -2.70883 0.00733 0.00039 0.00785 0.00830 -2.70053 D73 -0.22779 0.00381 -0.00026 0.02837 0.02802 -0.19977 D74 2.93098 -0.00011 -0.00028 0.01211 0.01174 2.94272 D75 -0.66911 0.00622 -0.00008 0.02150 0.02144 -0.64767 D76 0.99204 0.00037 0.00043 -0.01144 -0.01108 0.98096 D77 -1.06126 -0.00277 0.00011 -0.00426 -0.00417 -1.06543 D78 3.05664 -0.00158 0.00034 -0.01192 -0.01159 3.04505 D79 -1.14209 0.00276 -0.00005 0.01224 0.01217 -1.12992 D80 3.08780 -0.00038 -0.00037 0.01942 0.01908 3.10688 D81 0.92252 0.00081 -0.00013 0.01175 0.01165 0.93417 D82 2.98514 0.00439 0.00025 0.00756 0.00766 2.99280 D83 0.93184 0.00125 -0.00006 0.01474 0.01457 0.94641 D84 -1.23344 0.00244 0.00017 0.00708 0.00715 -1.22630 D85 0.78803 0.00419 0.00055 -0.01955 -0.01899 0.76905 D86 -1.29248 0.00072 0.00011 -0.00323 -0.00333 -1.29581 D87 3.06436 -0.00895 0.00051 -0.03414 -0.03380 3.03056 D88 1.35702 -0.01122 -0.00042 -0.00766 -0.00810 1.34892 D89 -2.88108 -0.00509 -0.00035 -0.00140 -0.00207 -2.88314 D90 -0.82726 -0.00225 -0.00030 -0.00078 -0.00089 -0.82815 D91 0.43192 -0.00910 -0.00048 0.00652 0.00600 0.43792 D92 2.49368 -0.00750 -0.00020 -0.00650 -0.00665 2.48702 D93 -1.78612 -0.00632 -0.00051 0.00752 0.00698 -1.77914 D94 2.47758 -0.00225 -0.00025 0.00454 0.00422 2.48180 D95 -1.74385 -0.00065 0.00003 -0.00849 -0.00843 -1.75228 D96 0.25954 0.00052 -0.00028 0.00554 0.00521 0.26474 D97 -1.69886 -0.00192 -0.00040 0.00967 0.00922 -1.68964 D98 0.36290 -0.00032 -0.00012 -0.00336 -0.00343 0.35946 D99 2.36629 0.00085 -0.00043 0.01067 0.01020 2.37649 D100 1.30604 -0.00088 -0.00016 0.00399 0.00381 1.30984 D101 -2.90756 0.00218 -0.00023 0.01000 0.00981 -2.89775 D102 -0.82867 -0.00018 -0.00009 0.00270 0.00259 -0.82608 D103 -1.47511 -0.02816 -0.00014 -0.03841 -0.03845 -1.51356 D104 0.53909 0.00762 0.00026 -0.00326 -0.00297 0.53612 D105 2.64152 -0.00387 0.00009 -0.01299 -0.01285 2.62867 D106 2.74175 -0.02280 -0.00054 -0.01402 -0.01451 2.72724 D107 -1.52724 0.01298 -0.00014 0.02112 0.02098 -1.50627 D108 0.57519 0.00150 -0.00031 0.01140 0.01109 0.58628 D109 0.75869 -0.02357 -0.00021 -0.03010 -0.03028 0.72841 D110 2.77289 0.01221 0.00019 0.00505 0.00521 2.77810 D111 -1.40787 0.00072 0.00003 -0.00468 -0.00467 -1.41254 D112 0.95302 0.00347 -0.00003 0.00464 0.00454 0.95756 D113 -1.28608 -0.00151 -0.00002 -0.00126 -0.00129 -1.28737 D114 2.98703 -0.00260 0.00005 -0.00521 -0.00509 2.98194 D115 2.23121 -0.00224 0.00032 -0.01493 -0.01446 2.21675 D116 -2.00385 -0.00097 0.00031 -0.01352 -0.01313 -2.01698 D117 0.13301 -0.00408 0.00029 -0.01679 -0.01640 0.11661 D118 2.75688 0.00231 -0.00062 0.02457 0.02396 2.78084 D119 -0.40135 0.00596 -0.00060 0.03994 0.03970 -0.36165 D120 2.67176 0.00230 -0.00013 0.00095 0.00076 2.67252 D121 1.17060 0.00240 -0.00005 -0.00330 -0.00336 1.16724 D122 1.11571 0.00120 -0.00002 -0.00599 -0.00589 1.10981 D123 -1.05289 0.00110 0.00035 -0.00952 -0.00941 -1.06230 D124 -2.55405 0.00120 0.00043 -0.01377 -0.01353 -2.56758 D125 -2.60895 -0.00001 0.00046 -0.01646 -0.01606 -2.62501 D126 -2.76677 0.00019 0.00027 -0.00958 -0.00924 -2.77601 D127 -0.70917 0.00250 0.00031 -0.00857 -0.00815 -0.71732 D128 1.41197 -0.00029 0.00044 -0.01757 -0.01707 1.39489 D129 -2.58499 -0.00037 -0.00011 0.00630 0.00621 -2.57878 D130 -0.98065 0.00066 0.00001 0.00168 0.00174 -0.97891 D131 -0.89442 0.00000 -0.00006 0.00374 0.00361 -0.89081 D132 -0.79080 -0.00098 -0.00013 0.00493 0.00480 -0.78600 D133 0.81354 0.00005 -0.00001 0.00031 0.00032 0.81386 D134 0.89977 -0.00062 -0.00008 0.00237 0.00220 0.90197 D135 1.77938 -0.00041 -0.00005 0.00462 0.00457 1.78395 D136 -2.89947 0.00062 0.00006 -0.00001 0.00009 -2.89938 D137 -2.81325 -0.00005 -0.00001 0.00205 0.00197 -2.81128 D138 -3.04412 -0.00450 0.00001 -0.00698 -0.00704 -3.05117 D139 1.14570 -0.00102 0.00005 -0.00607 -0.00602 1.13968 D140 -0.92337 -0.00132 0.00013 -0.00901 -0.00886 -0.93224 D141 1.12291 -0.00371 -0.00001 -0.00517 -0.00524 1.11767 D142 -0.97045 -0.00023 0.00004 -0.00426 -0.00422 -0.97467 D143 -3.03952 -0.00053 0.00011 -0.00720 -0.00706 -3.04658 D144 -0.92218 -0.00550 -0.00011 -0.00288 -0.00306 -0.92524 D145 -3.01554 -0.00203 -0.00006 -0.00197 -0.00204 -3.01758 D146 1.19858 -0.00232 0.00001 -0.00491 -0.00489 1.19369 D147 0.97897 0.00117 -0.00022 0.01068 0.01041 0.98938 D148 -1.11593 0.00124 -0.00026 0.01411 0.01383 -1.10210 D149 3.11318 -0.00055 -0.00013 0.00643 0.00633 3.11951 D150 -2.05356 -0.00017 -0.00005 -0.00222 -0.00231 -2.05587 D151 1.09340 0.00042 -0.00029 0.01213 0.01172 1.10512 D152 0.63978 -0.00213 0.00022 -0.01239 -0.01207 0.62771 D153 0.04074 -0.00073 -0.00008 -0.00206 -0.00218 0.03857 D154 -3.09548 -0.00014 -0.00033 0.01229 0.01186 -3.08363 D155 2.73408 -0.00269 0.00018 -0.01223 -0.01194 2.72215 D156 2.08736 0.00081 -0.00015 0.00277 0.00258 2.08993 D157 -1.04887 0.00140 -0.00040 0.01712 0.01661 -1.03226 D158 -1.50249 -0.00115 0.00011 -0.00740 -0.00719 -1.50967 D159 2.91623 0.00093 -0.00023 0.01023 0.00993 2.92617 D160 0.81667 0.00098 -0.00026 0.01099 0.01066 0.82733 D161 -1.32332 0.00037 -0.00013 0.00424 0.00405 -1.31927 D162 0.90283 0.00121 -0.00016 0.00654 0.00640 0.90922 D163 -1.19674 0.00126 -0.00019 0.00730 0.00713 -1.18961 D164 2.94646 0.00065 -0.00005 0.00055 0.00051 2.94697 D165 -1.18231 -0.00138 0.00015 -0.01031 -0.01012 -1.19244 D166 3.00131 -0.00133 0.00012 -0.00955 -0.00939 2.99192 D167 0.86132 -0.00195 0.00025 -0.01630 -0.01601 0.84531 D168 -0.92341 -0.00171 0.00025 -0.00993 -0.00966 -0.93307 D169 -3.01525 -0.00083 0.00015 -0.00528 -0.00498 -3.02023 D170 1.20360 -0.00360 0.00045 -0.02495 -0.02466 1.17893 D171 -0.84738 0.00156 -0.00031 0.01495 0.01447 -0.83291 D172 1.32705 -0.00113 0.00015 -0.01049 -0.01040 1.31665 D173 -2.99323 0.00285 -0.00034 0.01837 0.01825 -2.97498 D174 -0.95546 -0.00118 0.00007 -0.00541 -0.00534 -0.96080 D175 1.11839 -0.00125 0.00016 -0.00865 -0.00849 1.10990 D176 -3.06318 -0.00076 0.00022 -0.01083 -0.01060 -3.07378 D177 1.15025 -0.00041 0.00001 0.00022 0.00020 1.15046 D178 -3.05908 -0.00048 0.00009 -0.00302 -0.00295 -3.06202 D179 -0.95747 0.00001 0.00015 -0.00520 -0.00505 -0.96252 D180 -3.03475 -0.00076 0.00003 -0.00220 -0.00217 -3.03691 D181 -0.96089 -0.00083 0.00011 -0.00543 -0.00532 -0.96621 D182 1.14072 -0.00034 0.00017 -0.00761 -0.00742 1.13329 D183 1.47350 0.00076 -0.00012 0.00554 0.00544 1.47894 D184 -2.72305 0.00059 -0.00010 0.00532 0.00522 -2.71783 D185 -0.64979 -0.00025 0.00002 -0.00272 -0.00270 -0.65249 D186 -1.09400 -0.00353 0.00016 -0.01268 -0.01255 -1.10655 D187 0.96911 0.00090 0.00004 0.00094 0.00099 0.97010 D188 3.03455 -0.00049 0.00004 -0.00155 -0.00150 3.03305 D189 3.11098 -0.00236 0.00000 -0.00477 -0.00481 3.10618 D190 -1.10909 0.00207 -0.00013 0.00885 0.00873 -1.10036 D191 0.95635 0.00068 -0.00012 0.00636 0.00624 0.96259 D192 1.03380 -0.00280 0.00016 -0.01370 -0.01357 1.02023 D193 3.09691 0.00163 0.00004 -0.00009 -0.00003 3.09688 D194 -1.12084 0.00024 0.00004 -0.00258 -0.00252 -1.12336 D195 -1.07540 0.00107 -0.00022 0.00997 0.00976 -1.06565 D196 3.07907 0.00078 -0.00012 0.00575 0.00564 3.08472 D197 1.01657 0.00042 -0.00002 -0.00004 -0.00009 1.01648 D198 -0.22506 0.00036 -0.00014 0.00741 0.00736 -0.21769 D199 2.91158 -0.00023 0.00008 -0.00605 -0.00634 2.90524 D200 -3.02237 0.00333 -0.00040 0.02134 0.02121 -3.00115 D201 -1.50062 -0.00137 0.00007 -0.00510 -0.00488 -1.50550 D202 -1.82144 0.00149 -0.00008 0.00523 0.00512 -1.81632 D203 -2.23618 0.00076 -0.00007 0.00301 0.00311 -2.23307 D204 1.25271 -0.00361 0.00040 -0.02170 -0.02133 1.23138 D205 0.93190 -0.00074 0.00025 -0.01137 -0.01134 0.92056 D206 0.51716 -0.00148 0.00027 -0.01359 -0.01335 0.50381 D207 0.63250 0.00217 -0.00016 0.00896 0.00881 0.64131 D208 2.71748 0.00149 -0.00012 0.00620 0.00607 2.72355 D209 -1.50630 0.00126 -0.00017 0.00863 0.00846 -1.49784 Item Value Threshold Converged? Maximum Force 0.095447 0.000450 NO RMS Force 0.007902 0.000300 NO Maximum Displacement 0.840853 0.001800 NO RMS Displacement 0.179796 0.001200 NO Predicted change in Energy=-2.709982D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 00:16:44 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.787918 0.128436 1.663632 2 6 0 -3.278024 -1.401785 -0.093550 3 6 0 -4.429697 -0.750437 -0.885790 4 6 0 -4.533931 0.751850 -0.629613 5 6 0 -4.352964 1.022464 0.843305 6 1 0 -5.349299 -1.225052 -0.521660 7 1 0 -3.738354 1.244838 -1.193115 8 1 0 -4.681218 1.980538 1.229318 9 1 0 -3.317974 -2.482692 -0.184849 10 8 0 -3.348216 -1.118812 1.308689 11 8 0 -1.984873 -0.919371 -0.458324 12 8 0 -4.316258 -1.083234 -2.258157 13 1 0 -3.946168 -0.323471 -2.746921 14 8 0 -5.715508 1.330705 -1.161564 15 1 0 -6.490225 0.893355 -0.763143 16 6 0 -3.437250 0.444517 3.094999 17 8 0 -4.149085 -0.090212 4.083499 18 8 0 -2.497997 1.181617 3.321475 19 6 0 -5.247006 -0.980877 3.795724 20 1 0 -5.977796 -0.500614 3.138667 21 1 0 -4.884191 -1.907120 3.343313 22 1 0 -5.707877 -1.196598 4.758257 23 6 0 -0.431995 -0.365969 -2.146748 24 6 0 0.974083 -0.993526 -0.247437 25 6 0 0.966089 -2.410309 -0.834194 26 6 0 -0.480603 -2.740184 -1.282429 27 6 0 -1.330235 -1.481806 -1.612448 28 1 0 -0.019237 -0.677257 -3.111452 29 1 0 1.250771 -3.110524 -0.041090 30 1 0 -0.392736 -3.314850 -2.201847 31 1 0 -2.070449 -1.732910 -2.366100 32 1 0 0.233848 -0.976062 0.560881 33 8 0 0.651223 -0.047751 -1.269687 34 8 0 2.146573 -0.550844 0.391446 35 8 0 1.790895 -2.536940 -1.971922 36 1 0 2.720909 -2.553736 -1.657371 37 8 0 -1.173154 -3.582666 -0.368214 38 1 0 -1.149098 -3.170958 0.514244 39 6 0 -1.271237 0.868476 -2.414331 40 8 0 -0.990300 1.919751 -1.606688 41 8 0 -2.122105 0.919533 -3.272846 42 6 0 -1.395854 3.224844 -2.087052 43 1 0 -0.786051 3.948419 -1.544225 44 1 0 -1.181674 3.291254 -3.153317 45 1 0 -2.459742 3.404420 -1.917764 46 6 0 3.710688 1.284851 0.088190 47 6 0 5.232759 0.436193 1.722481 48 6 0 4.923698 -1.010058 1.307584 49 6 0 4.467262 -1.065231 -0.139042 50 6 0 3.271867 -0.131938 -0.374190 51 1 0 4.509480 1.611551 -0.576392 52 1 0 4.134825 -1.420433 1.941823 53 1 0 5.294554 -0.728748 -0.772123 54 1 0 3.029086 -0.101088 -1.435967 55 1 0 5.348660 0.509950 2.809800 56 8 0 4.165398 1.314648 1.434839 57 8 0 6.374824 0.885694 1.036952 58 1 0 7.052736 0.189031 1.122345 59 8 0 6.116704 -1.798417 1.378571 60 1 0 6.241075 -2.118617 2.289266 61 8 0 4.096577 -2.393888 -0.492517 62 1 0 4.882601 -2.960643 -0.386111 63 6 0 2.556035 2.286932 0.072305 64 8 0 2.595925 3.367043 -0.724439 65 8 0 1.587123 2.149522 0.786130 66 6 0 3.778072 3.822584 -1.414478 67 1 0 4.400544 3.001288 -1.773061 68 1 0 3.421327 4.400045 -2.267371 69 1 0 4.359313 4.467062 -0.749664 70 19 0 -0.784826 1.839972 0.818190 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1365419 0.0565217 0.0558766 Leave Link 202 at Fri Oct 17 00:16:44 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5973.3377303328 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 00:16:44 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= 668 RedAO= T EigKep= 1.04D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 649 649 650 650 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 00:16:46 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 00:16:46 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= 0.004988 0.033918 0.026642 Rot= 0.999999 -0.000488 -0.000920 0.000178 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.79681023419 Leave Link 401 at Fri Oct 17 00:16:58 2014, MaxMem= 1048576000 cpu: 95.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.89448318666 DIIS: error= 4.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.89448318666 IErMin= 1 ErrMin= 4.16D-03 ErrMax= 4.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-02 BMatP= 4.36D-02 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.891 Goal= None Shift= 0.000 GapD= 0.891 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.16D-04 MaxDP=2.29D-02 OVMax= 4.23D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.16D-04 CP: 9.99D-01 E= -2771.96832489019 Delta-E= -0.073841703532 Rises=F Damp=F DIIS: error= 1.60D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.96832489019 IErMin= 2 ErrMin= 1.60D-03 ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-03 BMatP= 4.36D-02 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 Coeff-Com: 0.635D-03 0.999D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.624D-03 0.999D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=1.67D-04 MaxDP=2.36D-02 DE=-7.38D-02 OVMax= 3.56D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.67D-04 CP: 9.98D-01 1.02D+00 E= -2771.96470027442 Delta-E= 0.003624615771 Rises=F Damp=F DIIS: error= 3.36D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.96832489019 IErMin= 2 ErrMin= 1.60D-03 ErrMax= 3.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-03 BMatP= 2.12D-03 IDIUse=3 WtCom= 1.47D-01 WtEn= 8.53D-01 Coeff-Com: -0.445D-01 0.690D+00 0.354D+00 Coeff-En: 0.000D+00 0.716D+00 0.284D+00 Coeff: -0.655D-02 0.712D+00 0.294D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=9.52D-05 MaxDP=1.49D-02 DE= 3.62D-03 OVMax= 2.62D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.20D-05 CP: 9.99D-01 1.05D+00 4.74D-01 E= -2771.97036036958 Delta-E= -0.005660095159 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.97036036958 IErMin= 4 ErrMin= 1.92D-04 ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-05 BMatP= 2.12D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: -0.212D-01 0.256D+00 0.831D-01 0.682D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.212D-01 0.256D+00 0.829D-01 0.683D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=1.66D-03 DE=-5.66D-03 OVMax= 2.94D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.40D-05 CP: 9.99D-01 1.06D+00 4.10D-01 7.73D-01 E= -2771.97042439780 Delta-E= -0.000064028220 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.97042439780 IErMin= 5 ErrMin= 1.35D-04 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 8.88D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: -0.696D-02 0.684D-01 0.788D-02 0.394D+00 0.537D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.984D-01 0.902D+00 Coeff: -0.695D-02 0.684D-01 0.787D-02 0.393D+00 0.537D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=7.07D-06 MaxDP=6.59D-04 DE=-6.40D-05 OVMax= 1.33D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.93D-06 CP: 9.99D-01 1.06D+00 4.17D-01 8.57D-01 7.04D-01 E= -2771.97043953918 Delta-E= -0.000015141386 Rises=F Damp=F DIIS: error= 3.00D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.97043953918 IErMin= 6 ErrMin= 3.00D-05 ErrMax= 3.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 2.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-02 0.886D-02-0.447D-02 0.141D+00 0.292D+00 0.564D+00 Coeff: -0.148D-02 0.886D-02-0.447D-02 0.141D+00 0.292D+00 0.564D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=3.23D-04 DE=-1.51D-05 OVMax= 6.21D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 9.99D-01 1.06D+00 4.18D-01 8.75D-01 7.50D-01 CP: 6.14D-01 E= -2771.97044094140 Delta-E= -0.000001402217 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.97044094140 IErMin= 7 ErrMin= 1.43D-05 ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-07 BMatP= 1.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.595D-04-0.458D-02-0.396D-02 0.322D-01 0.107D+00 0.353D+00 Coeff-Com: 0.516D+00 Coeff: 0.595D-04-0.458D-02-0.396D-02 0.322D-01 0.107D+00 0.353D+00 Coeff: 0.516D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=9.46D-07 MaxDP=1.10D-04 DE=-1.40D-06 OVMax= 2.24D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.55D-07 CP: 9.99D-01 1.06D+00 4.19D-01 8.77D-01 7.54D-01 CP: 6.86D-01 6.13D-01 E= -2771.97044123272 Delta-E= -0.000000291317 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.97044123272 IErMin= 8 ErrMin= 3.63D-06 ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 3.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-03-0.377D-02-0.179D-02 0.251D-02 0.279D-01 0.142D+00 Coeff-Com: 0.295D+00 0.539D+00 Coeff: 0.208D-03-0.377D-02-0.179D-02 0.251D-02 0.279D-01 0.142D+00 Coeff: 0.295D+00 0.539D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=1.99D-05 DE=-2.91D-07 OVMax= 3.66D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.02D-07 CP: 9.99D-01 1.06D+00 4.19D-01 8.76D-01 7.59D-01 CP: 6.97D-01 6.54D-01 6.83D-01 E= -2771.97044125764 Delta-E= -0.000000024918 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.97044125764 IErMin= 9 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 3.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.836D-04-0.124D-02-0.446D-03-0.169D-02 0.256D-02 0.315D-01 Coeff-Com: 0.852D-01 0.254D+00 0.630D+00 Coeff: 0.836D-04-0.124D-02-0.446D-03-0.169D-02 0.256D-02 0.315D-01 Coeff: 0.852D-01 0.254D+00 0.630D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=9.66D-08 MaxDP=5.80D-06 DE=-2.49D-08 OVMax= 9.84D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.33D-08 CP: 9.99D-01 1.06D+00 4.19D-01 8.77D-01 7.60D-01 CP: 7.01D-01 6.66D-01 7.27D-01 7.71D-01 E= -2771.97044125908 Delta-E= -0.000000001442 Rises=F Damp=F DIIS: error= 3.50D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.97044125908 IErMin=10 ErrMin= 3.50D-07 ErrMax= 3.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-10 BMatP= 2.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-04-0.243D-03-0.375D-04-0.127D-02-0.205D-02 0.637D-04 Coeff-Com: 0.120D-01 0.776D-01 0.367D+00 0.547D+00 Coeff: 0.228D-04-0.243D-03-0.375D-04-0.127D-02-0.205D-02 0.637D-04 Coeff: 0.120D-01 0.776D-01 0.367D+00 0.547D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=3.71D-08 MaxDP=3.35D-06 DE=-1.44D-09 OVMax= 5.24D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.58D-08 CP: 9.99D-01 1.06D+00 4.19D-01 8.77D-01 7.60D-01 CP: 7.01D-01 6.67D-01 7.46D-01 8.35D-01 7.22D-01 E= -2771.97044125934 Delta-E= -0.000000000264 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.97044125934 IErMin=11 ErrMin= 1.71D-07 ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-11 BMatP= 4.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-05 0.425D-04 0.497D-04-0.581D-03-0.181D-02-0.525D-02 Coeff-Com: -0.594D-02 0.101D-01 0.144D+00 0.353D+00 0.507D+00 Coeff: 0.163D-05 0.425D-04 0.497D-04-0.581D-03-0.181D-02-0.525D-02 Coeff: -0.594D-02 0.101D-01 0.144D+00 0.353D+00 0.507D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=1.29D-06 DE=-2.64D-10 OVMax= 2.01D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.51D-09 CP: 9.99D-01 1.06D+00 4.19D-01 8.77D-01 7.60D-01 CP: 7.01D-01 6.68D-01 7.48D-01 8.58D-01 7.74D-01 CP: 6.45D-01 E= -2771.97044125970 Delta-E= -0.000000000360 Rises=F Damp=F DIIS: error= 5.17D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.97044125970 IErMin=12 ErrMin= 5.17D-08 ErrMax= 5.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-12 BMatP= 8.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-05 0.551D-04 0.325D-04-0.166D-03-0.744D-03-0.300D-02 Coeff-Com: -0.496D-02-0.483D-02 0.323D-01 0.125D+00 0.285D+00 0.572D+00 Coeff: -0.197D-05 0.551D-04 0.325D-04-0.166D-03-0.744D-03-0.300D-02 Coeff: -0.496D-02-0.483D-02 0.323D-01 0.125D+00 0.285D+00 0.572D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=4.83D-09 MaxDP=3.58D-07 DE=-3.60D-10 OVMax= 6.42D-07 SCF Done: E(RB3LYP) = -2771.97044126 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0071 KE= 2.752499533060D+03 PE=-1.842619063576D+04 EE= 6.928382931110D+03 Leave Link 502 at Fri Oct 17 00:20:25 2014, MaxMem= 1048576000 cpu: 1654.1 (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 Fri Oct 17 00:20:26 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 00:20:26 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 Fri Oct 17 00:21:19 2014, MaxMem= 1048576000 cpu: 428.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.23954001D-01 1.00015393D+00 6.16645859D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001712269 0.001561237 -0.001299993 2 6 0.003280186 0.005693197 0.003771443 3 6 0.000820985 -0.002883390 -0.004984466 4 6 -0.004900148 0.001468229 0.002700941 5 6 0.000541830 -0.000803181 -0.002459763 6 1 -0.001695254 -0.000661693 0.001208788 7 1 0.002525892 0.002289334 -0.001033684 8 1 0.000795306 0.001855610 0.000608063 9 1 0.000708186 -0.003174721 -0.001196993 10 8 -0.004537909 -0.005250931 -0.002875223 11 8 -0.000864880 0.002554736 0.000310123 12 8 0.001092134 0.001921907 0.000591165 13 1 -0.001364363 -0.001977288 0.001280099 14 8 -0.000573866 -0.002299418 0.001124648 15 1 0.002697896 0.001071650 -0.000722634 16 6 -0.001154276 -0.001716981 0.000280019 17 8 0.002246335 0.000423052 0.000476703 18 8 0.003541021 0.002859613 0.000141384 19 6 -0.002256470 -0.001684138 -0.000838981 20 1 0.000576584 0.000356105 0.000147491 21 1 0.000537152 0.000517668 0.000157924 22 1 0.000595349 0.000660487 0.000732807 23 6 0.007034660 -0.002950822 0.003006508 24 6 0.005701225 -0.000649215 -0.001628818 25 6 0.000851603 0.000228523 -0.001818449 26 6 -0.004485650 -0.001036771 0.006138959 27 6 0.003476829 -0.002796532 -0.001596001 28 1 0.000189179 -0.001750883 -0.001931864 29 1 0.000763731 -0.002225710 0.000912090 30 1 0.001358616 -0.002396753 -0.002198239 31 1 -0.003186809 -0.000295163 -0.001376104 32 1 -0.001950641 0.002176317 0.001335016 33 8 -0.006400256 0.005682260 0.005637155 34 8 -0.001449491 -0.006793389 -0.002005076 35 8 0.001861581 0.003138321 0.000299289 36 1 -0.001959492 -0.001850258 -0.000031723 37 8 0.001066866 0.001946021 0.001929593 38 1 0.000334742 -0.000503216 -0.002722524 39 6 -0.004197813 0.007760634 -0.002727431 40 8 0.004635954 0.001595062 -0.014944831 41 8 -0.000232862 -0.002919773 -0.002179208 42 6 -0.002053187 0.002035774 -0.004032298 43 1 0.000098856 -0.000635672 0.001189995 44 1 -0.001270450 0.001287833 -0.001131080 45 1 -0.000684161 -0.001284382 0.000251373 46 6 -0.000632671 0.000256495 -0.001833422 47 6 0.000105194 0.004139715 -0.002850906 48 6 -0.000722546 -0.000588324 0.003310066 49 6 -0.001966087 -0.002726150 -0.000963803 50 6 0.000573115 0.002514538 0.002205014 51 1 0.003125337 -0.002295318 0.000448800 52 1 -0.001601036 -0.001255591 0.001364509 53 1 0.001454609 0.001463962 -0.001595159 54 1 -0.001373044 -0.000404276 -0.002577550 55 1 0.001586766 0.000870918 0.001609651 56 8 -0.001116632 -0.006743303 0.003232647 57 8 0.003633622 0.002623438 0.001064108 58 1 -0.002523074 0.000094308 -0.001514688 59 8 0.001477430 -0.001616766 0.002599813 60 1 -0.001296601 0.000633594 -0.002639652 61 8 0.001794512 -0.001858214 -0.002126438 62 1 -0.002172940 0.002209556 0.000995813 63 6 0.005347076 0.007192946 -0.001268382 64 8 0.001027248 -0.003574847 -0.001470117 65 8 0.005393258 0.002160380 0.002503867 66 6 0.001020726 0.001215010 -0.001661278 67 1 -0.000915931 0.001415485 -0.001439976 68 1 -0.000659182 0.000441223 0.000394511 69 1 -0.000102180 -0.000591204 0.000444084 70 19 -0.011859415 -0.006120865 0.023272289 ------------------------------------------------------------------- Cartesian Forces: Max 0.023272289 RMS 0.003253082 Leave Link 716 at Fri Oct 17 00:21:19 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 0.016742366 RMS 0.002161745 Search for a local minimum. Step number 5 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21617D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.16D-02 DEPred=-2.71D-02 R= 4.27D-01 Trust test= 4.27D-01 RLast= 3.09D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00382 0.00499 0.00509 0.00580 Eigenvalues --- 0.00653 0.00687 0.00697 0.00778 0.00958 Eigenvalues --- 0.01042 0.01104 0.01215 0.01253 0.01335 Eigenvalues --- 0.01450 0.01463 0.01501 0.01524 0.01532 Eigenvalues --- 0.01543 0.01544 0.01625 0.01660 0.01685 Eigenvalues --- 0.01691 0.01741 0.01771 0.01857 0.02243 Eigenvalues --- 0.02308 0.02353 0.02442 0.02662 0.02872 Eigenvalues --- 0.03041 0.03109 0.03201 0.03408 0.03601 Eigenvalues --- 0.03690 0.03715 0.03965 0.04156 0.04272 Eigenvalues --- 0.04410 0.04539 0.04696 0.04718 0.04805 Eigenvalues --- 0.04900 0.04949 0.05060 0.05099 0.05160 Eigenvalues --- 0.05215 0.05248 0.05451 0.05740 0.05744 Eigenvalues --- 0.06059 0.06310 0.06381 0.06548 0.06622 Eigenvalues --- 0.06725 0.06961 0.07006 0.07054 0.07096 Eigenvalues --- 0.07138 0.07315 0.07698 0.07815 0.08297 Eigenvalues --- 0.08627 0.09309 0.09560 0.10103 0.10163 Eigenvalues --- 0.10202 0.10292 0.10586 0.10749 0.10779 Eigenvalues --- 0.10933 0.11868 0.12390 0.12612 0.13960 Eigenvalues --- 0.14199 0.14397 0.14977 0.15402 0.15883 Eigenvalues --- 0.15986 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16069 0.16265 0.16550 Eigenvalues --- 0.17063 0.17242 0.17906 0.18191 0.18361 Eigenvalues --- 0.18942 0.18977 0.19428 0.19848 0.20027 Eigenvalues --- 0.20377 0.20476 0.21107 0.21780 0.22219 Eigenvalues --- 0.23089 0.23658 0.24363 0.24637 0.24838 Eigenvalues --- 0.24924 0.24999 0.25090 0.25266 0.26018 Eigenvalues --- 0.26274 0.26433 0.26529 0.26647 0.26841 Eigenvalues --- 0.26924 0.27498 0.28125 0.28998 0.30618 Eigenvalues --- 0.31209 0.31410 0.31443 0.31579 0.31612 Eigenvalues --- 0.31680 0.31768 0.31794 0.31824 0.31831 Eigenvalues --- 0.31853 0.32001 0.32065 0.32191 0.33713 Eigenvalues --- 0.33795 0.33994 0.34045 0.34062 0.34206 Eigenvalues --- 0.34232 0.34277 0.34405 0.34491 0.34504 Eigenvalues --- 0.37304 0.39449 0.39731 0.39844 0.41381 Eigenvalues --- 0.41472 0.42501 0.43289 0.43486 0.43581 Eigenvalues --- 0.43645 0.43749 0.44255 0.44747 0.45159 Eigenvalues --- 0.45438 0.45575 0.45630 0.46769 0.47198 Eigenvalues --- 0.53990 0.54495 0.55184 0.56333 0.57527 Eigenvalues --- 0.57605 0.57762 0.57882 0.58193 0.58255 Eigenvalues --- 0.74840 0.98025 0.99665 1.30067 RFO step: Lambda=-1.39225429D-02 EMin= 2.95787217D-03 Quartic linear search produced a step of -0.03745. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.04960341 RMS(Int)= 0.00068917 Iteration 2 RMS(Cart)= 0.00166106 RMS(Int)= 0.00012879 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00012879 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012879 ITry= 1 IFail=0 DXMaxC= 2.44D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52934 0.00035 0.00006 0.00011 0.00019 2.52953 R2 2.58758 0.00244 0.00018 0.00087 0.00106 2.58863 R3 2.84822 0.00229 -0.00035 0.00786 0.00751 2.85573 R4 2.91425 0.00109 0.00036 -0.00228 -0.00193 2.91233 R5 2.05128 0.00324 0.00060 -0.00026 0.00034 2.05162 R6 2.70652 -0.00338 -0.00024 -0.00184 -0.00210 2.70441 R7 2.69776 -0.00224 -0.00031 0.00068 0.00036 2.69812 R8 2.88662 0.00266 0.00042 0.00195 0.00236 2.88898 R9 2.07312 0.00211 0.00041 -0.00028 0.00013 2.07325 R10 2.67716 -0.00182 -0.00032 0.00075 0.00043 2.67759 R11 2.85059 -0.00157 -0.00018 0.00058 0.00042 2.85100 R12 2.06449 0.00341 0.00059 0.00040 0.00099 2.06548 R13 2.68193 -0.00242 -0.00031 -0.00009 -0.00040 2.68153 R14 2.04812 0.00162 0.00029 -0.00013 0.00015 2.04827 R15 2.72336 -0.00083 -0.00058 0.00494 0.00435 2.72772 R16 1.84488 -0.00270 -0.00051 0.00185 0.00134 1.84622 R17 1.84207 -0.00292 -0.00048 0.00141 0.00093 1.84300 R18 2.51396 -0.00052 0.00083 -0.00682 -0.00599 2.50797 R19 2.29647 0.00450 0.00007 0.00175 0.00182 2.29829 R20 2.72640 0.00046 -0.00060 0.00595 0.00534 2.73175 R21 2.06701 -0.00032 0.00005 -0.00094 -0.00088 2.06613 R22 2.06512 -0.00033 0.00007 -0.00113 -0.00106 2.06406 R23 2.05747 0.00026 0.00012 -0.00062 -0.00050 2.05696 R24 2.88912 -0.00036 0.00020 -0.00319 -0.00295 2.88617 R25 2.06830 0.00227 0.00050 -0.00086 -0.00036 2.06794 R26 2.70162 -0.00151 -0.00020 0.00148 0.00135 2.70297 R27 2.86578 0.00475 0.00026 0.00660 0.00692 2.87270 R28 2.89789 0.00153 0.00041 -0.00044 0.00001 2.89791 R29 2.07150 0.00234 0.00053 -0.00096 -0.00043 2.07107 R30 2.70153 0.00086 -0.00017 0.00408 0.00386 2.70539 R31 2.65832 -0.00478 -0.00012 -0.00304 -0.00303 2.65529 R32 2.92917 0.00082 0.00036 -0.00231 -0.00195 2.92722 R33 2.07040 0.00228 0.00044 -0.00027 0.00016 2.07056 R34 2.66630 -0.00039 -0.00009 0.00035 0.00026 2.66656 R35 2.93626 0.00073 0.00034 -0.00282 -0.00247 2.93379 R36 2.05563 0.00323 0.00059 -0.00007 0.00051 2.05614 R37 2.68925 -0.00204 -0.00045 0.00160 0.00115 2.69041 R38 2.05186 0.00320 0.00065 -0.00069 -0.00004 2.05183 R39 2.69110 0.00016 -0.00002 0.00091 0.00103 2.69213 R40 1.85554 -0.00183 -0.00051 0.00255 0.00205 1.85759 R41 1.84073 -0.00267 -0.00044 0.00128 0.00085 1.84157 R42 2.56083 -0.00115 0.00111 -0.00766 -0.00644 2.55440 R43 2.28620 0.00159 0.00000 0.00084 0.00084 2.28704 R44 6.44438 0.00515 -0.00275 0.07947 0.07660 6.52098 R45 2.73749 -0.00104 -0.00001 0.00133 0.00159 2.73908 R46 4.60125 0.01040 -0.00357 0.13225 0.12906 4.73031 R47 2.06152 0.00022 0.00014 -0.00089 -0.00075 2.06077 R48 2.05903 0.00094 0.00012 0.00032 0.00044 2.05946 R49 2.06384 0.00049 0.00008 0.00002 0.00010 2.06394 R50 6.19059 0.00672 -0.00136 0.11027 0.10856 6.29916 R51 2.93586 0.00137 0.00001 0.00322 0.00331 2.93917 R52 2.05839 0.00133 0.00069 -0.00424 -0.00355 2.05484 R53 2.68654 0.00229 0.00004 0.00203 0.00205 2.68860 R54 2.88927 0.00548 0.00002 0.00860 0.00851 2.89778 R55 2.90262 0.00350 0.00049 0.00204 0.00251 2.90513 R56 2.07107 0.00182 0.00040 -0.00065 -0.00025 2.07082 R57 2.66825 -0.00230 -0.00002 -0.00282 -0.00289 2.66537 R58 2.65660 0.00199 -0.00014 0.00370 0.00357 2.66017 R59 2.86847 0.00341 0.00063 0.00117 0.00182 2.87029 R60 2.06403 0.00242 0.00049 -0.00051 -0.00002 2.06401 R61 2.70555 0.00069 -0.00044 0.00468 0.00424 2.70980 R62 2.90016 -0.00052 0.00053 -0.00494 -0.00436 2.89580 R63 2.06873 0.00247 0.00050 -0.00053 -0.00003 2.06870 R64 2.69091 0.00005 -0.00026 0.00231 0.00204 2.69295 R65 2.05908 0.00281 0.00054 -0.00033 0.00021 2.05928 R66 1.84401 -0.00195 -0.00050 0.00254 0.00204 1.84604 R67 1.83932 -0.00284 -0.00050 0.00166 0.00116 1.84048 R68 1.84223 -0.00293 -0.00049 0.00152 0.00103 1.84326 R69 2.53747 0.00135 0.00067 -0.00373 -0.00307 2.53440 R70 2.28900 0.00247 0.00036 0.00137 0.00222 2.29122 R71 6.52365 0.00645 -0.00203 0.07558 0.07287 6.59652 R72 2.72615 0.00133 -0.00045 0.00591 0.00546 2.73161 R73 4.52075 0.00679 -0.00362 0.10861 0.10550 4.62625 R74 2.06195 -0.00111 0.00012 -0.00299 -0.00286 2.05909 R75 2.05985 0.00014 0.00007 -0.00042 -0.00035 2.05950 R76 2.06592 -0.00014 0.00005 -0.00061 -0.00057 2.06536 A1 2.19581 0.00086 0.00011 -0.00181 -0.00184 2.19397 A2 2.14145 -0.00054 -0.00017 0.00134 0.00109 2.14255 A3 1.94173 -0.00056 0.00006 -0.00173 -0.00174 1.93999 A4 1.92824 -0.00189 0.00015 -0.00627 -0.00611 1.92214 A5 1.96375 0.00201 0.00040 -0.00251 -0.00222 1.96153 A6 1.98502 0.00313 0.00033 0.00223 0.00257 1.98759 A7 1.85176 0.00117 0.00011 0.00107 0.00121 1.85298 A8 1.92660 0.00162 0.00093 -0.00709 -0.00618 1.92042 A9 1.80061 -0.00629 -0.00207 0.01352 0.01147 1.81208 A10 1.96079 -0.00157 -0.00031 -0.00182 -0.00221 1.95859 A11 1.84706 -0.00074 0.00019 -0.00642 -0.00624 1.84082 A12 1.91626 0.00171 0.00007 0.00336 0.00346 1.91972 A13 1.88874 0.00161 0.00053 -0.00286 -0.00234 1.88640 A14 1.98117 -0.00067 0.00020 -0.00231 -0.00208 1.97909 A15 1.86192 -0.00029 -0.00068 0.01026 0.00958 1.87150 A16 1.90922 0.00133 0.00009 0.00468 0.00471 1.91392 A17 1.88347 -0.00058 0.00044 -0.00945 -0.00902 1.87445 A18 1.97695 -0.00039 0.00001 0.00099 0.00099 1.97794 A19 1.91275 -0.00202 -0.00009 -0.00995 -0.01004 1.90271 A20 1.97436 0.00098 -0.00007 0.00595 0.00587 1.98023 A21 1.80175 0.00041 -0.00039 0.00625 0.00587 1.80763 A22 2.12852 -0.00058 0.00002 -0.00005 -0.00008 2.12845 A23 2.09443 0.00000 0.00021 -0.00341 -0.00321 2.09122 A24 2.06010 0.00055 -0.00023 0.00329 0.00306 2.06316 A25 2.03699 -0.00169 -0.00016 -0.00315 -0.00344 2.03356 A26 2.07627 0.01674 0.00168 0.01082 0.01251 2.08877 A27 1.90977 0.00003 0.00007 -0.00045 -0.00038 1.90939 A28 1.90232 -0.00114 -0.00001 -0.00350 -0.00351 1.89881 A29 2.09079 0.00437 0.00069 0.00033 0.00102 2.09180 A30 2.07602 -0.00300 0.00067 -0.01014 -0.00948 2.06655 A31 2.11635 -0.00137 -0.00136 0.00976 0.00839 2.12474 A32 2.10264 0.00181 -0.00011 0.00512 0.00500 2.10764 A33 1.93605 -0.00050 0.00023 -0.00409 -0.00387 1.93219 A34 1.93175 -0.00061 0.00021 -0.00416 -0.00395 1.92780 A35 1.84222 -0.00145 -0.00037 -0.00043 -0.00080 1.84142 A36 1.92333 0.00075 -0.00013 0.00381 0.00367 1.92700 A37 1.91266 0.00084 0.00005 0.00190 0.00195 1.91461 A38 1.91622 0.00092 0.00000 0.00288 0.00288 1.91909 A39 1.89866 0.00178 0.00043 0.00144 0.00198 1.90064 A40 1.97492 -0.00072 0.00017 -0.00529 -0.00534 1.96959 A41 1.90777 -0.00375 -0.00027 -0.01275 -0.01312 1.89465 A42 1.89473 0.00018 -0.00053 0.01555 0.01488 1.90962 A43 1.85948 0.00126 0.00044 -0.00048 -0.00011 1.85937 A44 1.92449 0.00142 -0.00021 0.00206 0.00205 1.92654 A45 1.86852 -0.00100 0.00005 -0.00126 -0.00109 1.86743 A46 1.91393 0.00357 0.00025 0.00714 0.00707 1.92100 A47 2.05879 -0.00092 0.00068 -0.01123 -0.01066 2.04814 A48 1.94361 -0.00137 0.00057 -0.01463 -0.01408 1.92953 A49 1.79562 0.00097 -0.00089 0.01421 0.01339 1.80900 A50 1.88053 -0.00157 -0.00067 0.00456 0.00425 1.88478 A51 1.88823 -0.00174 -0.00033 0.00391 0.00343 1.89166 A52 1.88823 0.00016 0.00005 -0.00140 -0.00129 1.88694 A53 1.96970 0.00086 0.00022 -0.00024 -0.00002 1.96968 A54 1.89213 -0.00038 0.00035 -0.00994 -0.00948 1.88265 A55 1.86849 0.00140 0.00009 0.00326 0.00332 1.87181 A56 1.95461 -0.00040 -0.00036 0.00400 0.00361 1.95823 A57 1.98167 -0.00167 -0.00017 -0.00187 -0.00236 1.97931 A58 1.85610 0.00050 0.00078 -0.01435 -0.01355 1.84256 A59 1.97623 -0.00077 -0.00033 0.00277 0.00258 1.97882 A60 1.86763 -0.00004 0.00005 -0.00165 -0.00158 1.86605 A61 1.92814 0.00206 0.00034 0.00262 0.00305 1.93119 A62 1.84371 0.00000 -0.00067 0.01258 0.01187 1.85557 A63 1.83581 -0.00960 -0.00136 -0.01392 -0.01525 1.82056 A64 1.97617 0.00396 0.00055 0.00239 0.00295 1.97912 A65 1.91394 0.00170 0.00044 -0.00318 -0.00276 1.91118 A66 1.92202 0.00349 0.00005 0.00795 0.00784 1.92986 A67 1.90365 0.00187 0.00028 0.00492 0.00521 1.90886 A68 1.91018 -0.00159 -0.00001 0.00158 0.00163 1.91180 A69 2.05166 -0.00156 -0.00038 0.00682 0.00579 2.05745 A70 2.10251 -0.00050 0.00046 -0.00420 -0.00385 2.09866 A71 1.87224 -0.00080 -0.00007 -0.00173 -0.00179 1.87045 A72 1.89627 -0.00147 0.00006 -0.00518 -0.00512 1.89115 A73 1.99500 -0.00089 0.00082 -0.00765 -0.00636 1.98864 A74 2.15170 0.00012 0.00026 -0.00649 -0.00613 2.14557 A75 1.55650 -0.00309 0.00073 -0.02728 -0.02673 1.52977 A76 2.13648 0.00078 -0.00108 0.01414 0.01246 2.14895 A77 2.43557 0.00178 -0.00100 0.01560 0.01417 2.44973 A78 2.03001 0.00246 -0.00046 0.00869 0.00758 2.03759 A79 1.85049 -0.00073 -0.00019 -0.00653 -0.00671 1.84379 A80 1.90115 0.00093 0.00056 -0.00542 -0.00468 1.89647 A81 1.94922 -0.00038 -0.00030 0.00768 0.00731 1.95653 A82 1.91414 0.00052 -0.00019 0.00476 0.00442 1.91856 A83 1.93728 0.00013 -0.00001 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0.01548 0.84281 D161 -1.31927 0.00027 -0.00015 0.01295 0.01279 -1.30648 D162 0.90922 0.00083 -0.00024 0.01574 0.01546 0.92468 D163 -1.18961 0.00032 -0.00027 0.01410 0.01382 -1.17580 D164 2.94697 0.00038 -0.00002 0.01119 0.01113 2.95809 D165 -1.19244 0.00081 0.00038 0.00827 0.00865 -1.18379 D166 2.99192 0.00030 0.00035 0.00664 0.00700 2.99892 D167 0.84531 0.00035 0.00060 0.00372 0.00432 0.84963 D168 -0.93307 -0.00175 0.00036 -0.02787 -0.02743 -0.96050 D169 -3.02023 -0.00106 0.00019 -0.02324 -0.02297 -3.04320 D170 1.17893 0.00020 0.00092 -0.02867 -0.02777 1.15116 D171 -0.83291 0.00092 -0.00054 0.02843 0.02784 -0.80507 D172 1.31665 0.00145 0.00039 0.01933 0.01974 1.33639 D173 -2.97498 0.00128 -0.00068 0.03456 0.03390 -2.94107 D174 -0.96080 -0.00019 0.00020 -0.00528 -0.00511 -0.96591 D175 1.10990 -0.00042 0.00032 -0.01155 -0.01124 1.09866 D176 -3.07378 -0.00019 0.00040 -0.01054 -0.01016 -3.08395 D177 1.15046 0.00026 -0.00001 -0.00003 -0.00006 1.15040 D178 -3.06202 0.00003 0.00011 -0.00629 -0.00620 -3.06822 D179 -0.96252 0.00026 0.00019 -0.00529 -0.00512 -0.96764 D180 -3.03691 -0.00037 0.00008 -0.00460 -0.00453 -3.04145 D181 -0.96621 -0.00060 0.00020 -0.01087 -0.01067 -0.97688 D182 1.13329 -0.00037 0.00028 -0.00986 -0.00959 1.12370 D183 1.47894 0.00074 -0.00020 0.01376 0.01359 1.49253 D184 -2.71783 0.00027 -0.00020 0.01043 0.01020 -2.70764 D185 -0.65249 0.00026 0.00010 0.00645 0.00655 -0.64594 D186 -1.10655 -0.00034 0.00047 -0.00803 -0.00768 -1.11422 D187 0.97010 -0.00010 -0.00004 0.00180 0.00181 0.97191 D188 3.03305 0.00021 0.00006 0.00172 0.00178 3.03483 D189 3.10618 -0.00015 0.00018 -0.00073 -0.00066 3.10552 D190 -1.10036 0.00009 -0.00033 0.00910 0.00883 -1.09153 D191 0.96259 0.00040 -0.00023 0.00902 0.00880 0.97138 D192 1.02023 0.00014 0.00051 -0.00442 -0.00401 1.01622 D193 3.09688 0.00038 0.00000 0.00541 0.00547 3.10235 D194 -1.12336 0.00069 0.00009 0.00534 0.00544 -1.11792 D195 -1.06565 0.00053 -0.00037 0.01835 0.01799 -1.04766 D196 3.08472 0.00058 -0.00021 0.01579 0.01558 3.10029 D197 1.01648 0.00084 0.00000 0.01522 0.01521 1.03169 D198 -0.21769 0.00045 -0.00028 0.00945 0.00893 -0.20876 D199 2.90524 0.00010 0.00024 0.01449 0.01468 2.91991 D200 -3.00115 0.00317 -0.00079 0.04987 0.04937 -2.95179 D201 -1.50550 -0.00058 0.00018 0.00010 0.00018 -1.50532 D202 -1.81632 -0.00087 -0.00019 -0.00088 -0.00115 -1.81746 D203 -2.23307 -0.00024 -0.00012 0.00926 0.00919 -2.22388 D204 1.23138 -0.00097 0.00080 -0.03791 -0.03709 1.19429 D205 0.92056 -0.00126 0.00042 -0.03889 -0.03841 0.88215 D206 0.50381 -0.00062 0.00050 -0.02875 -0.02807 0.47574 D207 0.64131 0.00247 -0.00033 0.04572 0.04539 0.68670 D208 2.72355 0.00187 -0.00023 0.04145 0.04122 2.76477 D209 -1.49784 0.00115 -0.00032 0.03910 0.03878 -1.45906 Item Value Threshold Converged? Maximum Force 0.016742 0.000450 NO RMS Force 0.002162 0.000300 NO Maximum Displacement 0.243770 0.001800 NO RMS Displacement 0.049928 0.001200 NO Predicted change in Energy=-7.719282D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 00:21:20 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.793561 0.126946 1.630157 2 6 0 -3.301999 -1.384683 -0.144172 3 6 0 -4.431089 -0.702247 -0.940752 4 6 0 -4.512469 0.798053 -0.658531 5 6 0 -4.326423 1.047664 0.817686 6 1 0 -5.360335 -1.166144 -0.587246 7 1 0 -3.697723 1.278336 -1.206418 8 1 0 -4.612633 2.015140 1.213808 9 1 0 -3.360698 -2.462413 -0.261385 10 8 0 -3.396117 -1.130962 1.261124 11 8 0 -1.994048 -0.925969 -0.486834 12 8 0 -4.306207 -1.009599 -2.318286 13 1 0 -3.922530 -0.243775 -2.788169 14 8 0 -5.677382 1.407816 -1.192137 15 1 0 -6.462483 0.980424 -0.802117 16 6 0 -3.401112 0.425743 3.058578 17 8 0 -4.095671 -0.102165 4.058704 18 8 0 -2.436616 1.139746 3.256293 19 6 0 -5.225284 -0.966088 3.799265 20 1 0 -5.961692 -0.460683 3.168650 21 1 0 -4.895224 -1.895286 3.329515 22 1 0 -5.660378 -1.176961 4.774485 23 6 0 -0.405576 -0.380222 -2.125399 24 6 0 0.976871 -1.008855 -0.200705 25 6 0 0.975755 -2.419659 -0.801763 26 6 0 -0.466756 -2.756621 -1.254612 27 6 0 -1.307752 -1.503231 -1.617896 28 1 0 0.035013 -0.683550 -3.080064 29 1 0 1.254022 -3.126552 -0.012194 30 1 0 -0.357817 -3.340008 -2.166575 31 1 0 -2.029565 -1.760711 -2.387058 32 1 0 0.233461 -1.003126 0.604557 33 8 0 0.637354 -0.046793 -1.205063 34 8 0 2.154866 -0.577876 0.432497 35 8 0 1.807521 -2.532798 -1.936014 36 1 0 2.735069 -2.572006 -1.612906 37 8 0 -1.169754 -3.582984 -0.332742 38 1 0 -1.152843 -3.151484 0.540875 39 6 0 -1.266590 0.838856 -2.414214 40 8 0 -1.007097 1.895996 -1.612785 41 8 0 -2.113097 0.856559 -3.278977 42 6 0 -1.495691 3.186440 -2.056583 43 1 0 -0.915048 3.926342 -1.504661 44 1 0 -1.302297 3.283995 -3.124661 45 1 0 -2.565382 3.306589 -1.871642 46 6 0 3.708185 1.282479 0.124696 47 6 0 5.258216 0.432886 1.723850 48 6 0 4.945567 -1.013339 1.306636 49 6 0 4.467340 -1.059674 -0.134260 50 6 0 3.264584 -0.133222 -0.342315 51 1 0 4.510119 1.598426 -0.538220 52 1 0 4.168705 -1.433867 1.948980 53 1 0 5.283253 -0.706211 -0.772803 54 1 0 3.002171 -0.094756 -1.399275 55 1 0 5.406982 0.495046 2.807753 56 8 0 4.171011 1.294812 1.469998 57 8 0 6.383632 0.890983 1.013069 58 1 0 7.050961 0.179244 1.062086 59 8 0 6.142437 -1.801958 1.349393 60 1 0 6.278930 -2.138016 2.253268 61 8 0 4.105216 -2.389326 -0.497101 62 1 0 4.897323 -2.948652 -0.391514 63 6 0 2.553748 2.291792 0.122230 64 8 0 2.576185 3.357152 -0.692128 65 8 0 1.603167 2.159166 0.863087 66 6 0 3.719265 3.821360 -1.445361 67 1 0 4.310811 3.008896 -1.866377 68 1 0 3.312410 4.421185 -2.259262 69 1 0 4.343846 4.446904 -0.802625 70 19 0 -0.812658 1.763249 0.879289 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1374759 0.0566646 0.0560459 Leave Link 202 at Fri Oct 17 00:21:20 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5980.1711364414 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 00:21:20 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= 668 RedAO= T EigKep= 1.04D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 651 651 651 651 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 00:21:21 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 00:21:21 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= 0.004456 -0.010479 0.006560 Rot= 0.999999 -0.001145 0.000871 0.000112 Ang= -0.17 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.80318958735 Leave Link 401 at Fri Oct 17 00:21:33 2014, MaxMem= 1048576000 cpu: 95.5 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.96481362045 DIIS: error= 1.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.96481362045 IErMin= 1 ErrMin= 1.46D-03 ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-03 BMatP= 7.06D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.884 Goal= None Shift= 0.000 GapD= 0.884 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.23D-04 MaxDP=1.04D-02 OVMax= 1.45D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.23D-04 CP: 1.00D+00 E= -2771.97761789267 Delta-E= -0.012804272217 Rises=F Damp=F DIIS: error= 3.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.97761789267 IErMin= 2 ErrMin= 3.18D-04 ErrMax= 3.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-04 BMatP= 7.06D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.18D-03 Coeff-Com: -0.231D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.230D-01 0.102D+01 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=5.96D-05 MaxDP=6.00D-03 DE=-1.28D-02 OVMax= 9.95D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.92D-05 CP: 1.00D+00 1.03D+00 E= -2771.97720222163 Delta-E= 0.000415671038 Rises=F Damp=F DIIS: error= 7.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.97761789267 IErMin= 2 ErrMin= 3.18D-04 ErrMax= 7.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-04 BMatP= 2.75D-04 IDIUse=3 WtCom= 2.74D-01 WtEn= 7.26D-01 Coeff-Com: -0.476D-01 0.698D+00 0.350D+00 Coeff-En: 0.000D+00 0.707D+00 0.293D+00 Coeff: -0.131D-01 0.705D+00 0.308D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=3.54D-05 MaxDP=4.12D-03 DE= 4.16D-04 OVMax= 7.06D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.44D-05 CP: 1.00D+00 1.06D+00 4.63D-01 E= -2771.97790159638 Delta-E= -0.000699374745 Rises=F Damp=F DIIS: error= 4.86D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.97790159638 IErMin= 4 ErrMin= 4.86D-05 ErrMax= 4.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-06 BMatP= 2.75D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-01 0.232D+00 0.114D+00 0.675D+00 Coeff: -0.205D-01 0.232D+00 0.114D+00 0.675D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.39D-06 MaxDP=4.28D-04 DE=-6.99D-04 OVMax= 4.78D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.57D-06 CP: 1.00D+00 1.07D+00 4.37D-01 7.21D-01 E= -2771.97790733397 Delta-E= -0.000005737587 Rises=F Damp=F DIIS: error= 3.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.97790733397 IErMin= 5 ErrMin= 3.07D-05 ErrMax= 3.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-06 BMatP= 8.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-02 0.598D-01 0.277D-01 0.378D+00 0.541D+00 Coeff: -0.643D-02 0.598D-01 0.277D-01 0.378D+00 0.541D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=1.95D-04 DE=-5.74D-06 OVMax= 2.93D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.72D-06 CP: 1.00D+00 1.07D+00 4.41D-01 7.99D-01 7.05D-01 E= -2771.97790943676 Delta-E= -0.000002102797 Rises=F Damp=F DIIS: error= 8.31D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.97790943676 IErMin= 6 ErrMin= 8.31D-06 ErrMax= 8.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 2.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02 0.622D-02 0.260D-02 0.123D+00 0.272D+00 0.597D+00 Coeff: -0.116D-02 0.622D-02 0.260D-02 0.123D+00 0.272D+00 0.597D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.90D-07 MaxDP=4.79D-05 DE=-2.10D-06 OVMax= 1.03D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.48D-07 CP: 1.00D+00 1.07D+00 4.45D-01 8.17D-01 7.35D-01 CP: 6.57D-01 E= -2771.97790957576 Delta-E= -0.000000139002 Rises=F Damp=F DIIS: error= 3.98D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.97790957576 IErMin= 7 ErrMin= 3.98D-06 ErrMax= 3.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 2.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.724D-04-0.393D-02-0.179D-02 0.286D-01 0.985D-01 0.356D+00 Coeff-Com: 0.523D+00 Coeff: 0.724D-04-0.393D-02-0.179D-02 0.286D-01 0.985D-01 0.356D+00 Coeff: 0.523D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.26D-07 MaxDP=2.58D-05 DE=-1.39D-07 OVMax= 5.02D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.19D-07 CP: 1.00D+00 1.07D+00 4.45D-01 8.17D-01 7.49D-01 CP: 7.18D-01 6.30D-01 E= -2771.97790960249 Delta-E= -0.000000026721 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.97790960249 IErMin= 8 ErrMin= 1.83D-06 ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-09 BMatP= 3.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-03-0.361D-02-0.155D-02 0.179D-02 0.281D-01 0.158D+00 Coeff-Com: 0.348D+00 0.470D+00 Coeff: 0.211D-03-0.361D-02-0.155D-02 0.179D-02 0.281D-01 0.158D+00 Coeff: 0.348D+00 0.470D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.17D-05 DE=-2.67D-08 OVMax= 1.72D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.74D-08 CP: 1.00D+00 1.07D+00 4.45D-01 8.17D-01 7.51D-01 CP: 7.29D-01 6.85D-01 6.01D-01 E= -2771.97790960796 Delta-E= -0.000000005475 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.97790960796 IErMin= 9 ErrMin= 4.45D-07 ErrMax= 4.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-10 BMatP= 7.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.980D-04-0.140D-02-0.562D-03-0.235D-02 0.318D-02 0.402D-01 Coeff-Com: 0.118D+00 0.247D+00 0.595D+00 Coeff: 0.980D-04-0.140D-02-0.562D-03-0.235D-02 0.318D-02 0.402D-01 Coeff: 0.118D+00 0.247D+00 0.595D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.65D-08 MaxDP=2.01D-06 DE=-5.48D-09 OVMax= 3.18D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.84D-08 CP: 1.00D+00 1.07D+00 4.45D-01 8.17D-01 7.51D-01 CP: 7.34D-01 6.94D-01 6.45D-01 7.67D-01 E= -2771.97790960811 Delta-E= -0.000000000153 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.97790960811 IErMin=10 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-11 BMatP= 4.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-04-0.194D-03-0.545D-04-0.137D-02-0.215D-02-0.147D-02 Coeff-Com: 0.113D-01 0.616D-01 0.304D+00 0.628D+00 Coeff: 0.199D-04-0.194D-03-0.545D-04-0.137D-02-0.215D-02-0.147D-02 Coeff: 0.113D-01 0.616D-01 0.304D+00 0.628D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=1.21D-06 DE=-1.53D-10 OVMax= 1.70D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.78D-09 CP: 1.00D+00 1.07D+00 4.45D-01 8.17D-01 7.51D-01 CP: 7.34D-01 6.99D-01 6.63D-01 8.40D-01 7.84D-01 E= -2771.97790960826 Delta-E= -0.000000000144 Rises=F Damp=F DIIS: error= 7.17D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.97790960826 IErMin=11 ErrMin= 7.17D-08 ErrMax= 7.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-12 BMatP= 5.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-05 0.422D-04 0.310D-04-0.554D-03-0.159D-02-0.523D-02 Coeff-Com: -0.647D-02 0.859D-02 0.111D+00 0.362D+00 0.533D+00 Coeff: 0.108D-05 0.422D-04 0.310D-04-0.554D-03-0.159D-02-0.523D-02 Coeff: -0.647D-02 0.859D-02 0.111D+00 0.362D+00 0.533D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.11D-09 MaxDP=5.26D-07 DE=-1.44D-10 OVMax= 8.77D-07 SCF Done: E(RB3LYP) = -2771.97790961 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0071 KE= 2.752394620167D+03 PE=-1.843976574505D+04 EE= 6.935222078831D+03 Leave Link 502 at Fri Oct 17 00:24:43 2014, MaxMem= 1048576000 cpu: 1510.0 (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 Fri Oct 17 00:24:43 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 17 00:24:44 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Fri Oct 17 00:25:38 2014, MaxMem= 1048576000 cpu: 430.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.76480042D-01 9.45662809D-01 7.04610148D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000478033 0.002017992 -0.000398297 2 6 0.004281318 0.002113204 0.000901413 3 6 0.000672434 -0.001226031 -0.004786761 4 6 -0.003282110 0.000985925 0.001961691 5 6 -0.000260422 -0.001142263 -0.001865408 6 1 -0.002062001 -0.000956099 0.000182940 7 1 0.001393309 0.002586417 -0.001069250 8 1 0.000502784 0.001858761 0.000409152 9 1 0.000610262 -0.003412790 -0.000454850 10 8 -0.003516164 -0.004538386 -0.002743439 11 8 -0.001395010 0.002952701 0.003030423 12 8 0.000669266 0.001727202 0.002364015 13 1 -0.001033550 -0.002989711 0.001482462 14 8 -0.000444094 -0.002495587 0.001963122 15 1 0.002889416 0.001342716 -0.001082476 16 6 -0.002736480 -0.002840909 -0.003636670 17 8 0.002355662 0.000543048 0.002100787 18 8 0.003088466 0.002573039 0.002095847 19 6 -0.001031410 -0.000513590 -0.001194984 20 1 0.000368591 0.000180625 -0.000047316 21 1 0.000325938 0.000269646 0.000006113 22 1 0.000670498 0.000638113 0.000782036 23 6 0.005396573 -0.002203309 0.002161467 24 6 0.004460322 -0.001316526 -0.003925001 25 6 -0.000159876 0.000183446 -0.001154721 26 6 -0.003445445 -0.000368424 0.004981268 27 6 0.000610956 -0.001994657 -0.000067311 28 1 0.001692458 -0.001639964 -0.001418593 29 1 0.001621574 -0.001945469 0.000831582 30 1 -0.000061206 -0.003319838 -0.001591613 31 1 -0.003341034 0.000137884 -0.001857311 32 1 -0.001075888 0.001849486 0.002762208 33 8 -0.005327310 0.005037868 0.004013701 34 8 -0.002201820 -0.003651950 -0.000831930 35 8 0.001176370 0.002805299 0.000939903 36 1 -0.002385924 -0.001080355 -0.000791945 37 8 0.001690198 0.002926608 0.001095624 38 1 -0.000253202 -0.000853034 -0.003003392 39 6 -0.001559936 0.004900012 -0.001748064 40 8 0.002519156 0.002907517 -0.009353195 41 8 0.000112958 -0.000556246 -0.001814878 42 6 -0.000282147 0.001089133 -0.005262272 43 1 -0.000167705 -0.000135123 0.000855976 44 1 -0.001221797 0.001722125 -0.001011943 45 1 -0.000521123 -0.001828363 0.000854557 46 6 -0.003186375 -0.000141437 -0.000245347 47 6 0.000021163 0.001569855 -0.002428014 48 6 0.000381115 -0.001945916 0.002512344 49 6 -0.001244428 -0.002575082 -0.000773355 50 6 -0.000295048 0.002249802 0.001080357 51 1 0.003466569 0.000583353 -0.001435092 52 1 -0.001407481 -0.000744810 0.001682255 53 1 0.001443890 0.000816301 -0.001978518 54 1 -0.000878509 -0.000311704 -0.002505655 55 1 0.000937541 0.001502107 0.001576640 56 8 0.000056901 -0.004939099 0.002448687 57 8 0.002537635 0.001440048 0.001452174 58 1 -0.002399792 0.001088038 -0.001442501 59 8 0.000997564 -0.001218576 0.002942756 60 1 -0.001313808 0.001118867 -0.003104557 61 8 0.003699266 -0.001340189 -0.000850621 62 1 -0.002575972 0.002124233 0.000869370 63 6 0.007301870 0.003977913 -0.001054059 64 8 -0.001192919 -0.001356683 -0.002436279 65 8 0.002482462 0.002376459 0.000861484 66 6 -0.000065936 -0.000331032 0.001137466 67 1 -0.000283411 -0.001124558 -0.000664339 68 1 -0.001002959 0.000480698 0.000643679 69 1 0.000216793 -0.000602636 0.000347075 70 19 -0.006560948 -0.005036095 0.016699382 ------------------------------------------------------------------- Cartesian Forces: Max 0.016699382 RMS 0.002562161 Leave Link 716 at Fri Oct 17 00:25:38 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 0.006797469 RMS 0.001519445 Search for a local minimum. Step number 6 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15194D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 6 DE= -7.47D-03 DEPred=-7.72D-03 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 4.2426D-01 1.1834D+00 Trust test= 9.67D-01 RLast= 3.94D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00369 0.00504 0.00504 0.00589 Eigenvalues --- 0.00619 0.00677 0.00691 0.00743 0.00955 Eigenvalues --- 0.01028 0.01077 0.01195 0.01263 0.01326 Eigenvalues --- 0.01461 0.01499 0.01520 0.01527 0.01534 Eigenvalues --- 0.01543 0.01614 0.01649 0.01660 0.01685 Eigenvalues --- 0.01691 0.01758 0.01873 0.02073 0.02223 Eigenvalues --- 0.02307 0.02326 0.02537 0.02632 0.02914 Eigenvalues --- 0.02992 0.03065 0.03187 0.03390 0.03606 Eigenvalues --- 0.03677 0.03870 0.03941 0.04152 0.04251 Eigenvalues --- 0.04439 0.04632 0.04697 0.04719 0.04837 Eigenvalues --- 0.04939 0.04974 0.05081 0.05119 0.05181 Eigenvalues --- 0.05248 0.05299 0.05519 0.05756 0.05759 Eigenvalues --- 0.06016 0.06280 0.06372 0.06562 0.06629 Eigenvalues --- 0.06743 0.06972 0.06994 0.07068 0.07120 Eigenvalues --- 0.07222 0.07428 0.07679 0.07842 0.08238 Eigenvalues --- 0.08562 0.09282 0.09480 0.10049 0.10105 Eigenvalues --- 0.10231 0.10251 0.10601 0.10778 0.10799 Eigenvalues --- 0.10914 0.11865 0.12296 0.12639 0.13810 Eigenvalues --- 0.14130 0.14426 0.14931 0.15266 0.15809 Eigenvalues --- 0.15959 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16058 0.16207 0.16291 0.16676 Eigenvalues --- 0.17072 0.17223 0.17845 0.17999 0.18382 Eigenvalues --- 0.18916 0.18951 0.19276 0.19842 0.20127 Eigenvalues --- 0.20391 0.20543 0.20830 0.21664 0.22170 Eigenvalues --- 0.23024 0.23667 0.24162 0.24622 0.24748 Eigenvalues --- 0.24883 0.24999 0.25267 0.25318 0.26094 Eigenvalues --- 0.26305 0.26494 0.26630 0.26784 0.26896 Eigenvalues --- 0.27043 0.27986 0.28849 0.30299 0.30921 Eigenvalues --- 0.31367 0.31427 0.31567 0.31599 0.31671 Eigenvalues --- 0.31767 0.31793 0.31820 0.31830 0.31853 Eigenvalues --- 0.31987 0.32057 0.32152 0.32946 0.33786 Eigenvalues --- 0.33992 0.34043 0.34062 0.34205 0.34231 Eigenvalues --- 0.34277 0.34366 0.34410 0.34494 0.34864 Eigenvalues --- 0.37348 0.39649 0.39715 0.39891 0.41354 Eigenvalues --- 0.41503 0.42487 0.43421 0.43498 0.43577 Eigenvalues --- 0.43666 0.43786 0.44574 0.44822 0.44971 Eigenvalues --- 0.45340 0.45575 0.45830 0.46775 0.47189 Eigenvalues --- 0.54111 0.54488 0.54956 0.56395 0.57530 Eigenvalues --- 0.57677 0.57801 0.57890 0.58215 0.58607 Eigenvalues --- 0.75735 0.97946 0.99642 2.15842 RFO step: Lambda=-1.59560149D-02 EMin= 2.86138747D-03 Quartic linear search produced a step of 1.34623. Iteration 1 RMS(Cart)= 0.19528007 RMS(Int)= 0.01070008 Iteration 2 RMS(Cart)= 0.02382955 RMS(Int)= 0.00092631 Iteration 3 RMS(Cart)= 0.00025434 RMS(Int)= 0.00092238 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00092238 ITry= 1 IFail=0 DXMaxC= 1.01D+00 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52953 0.00040 0.00026 0.00339 0.00393 2.53346 R2 2.58863 0.00242 0.00142 0.00881 0.01020 2.59883 R3 2.85573 0.00106 0.01011 0.00890 0.01901 2.87474 R4 2.91233 0.00055 -0.00260 0.00312 0.00027 2.91259 R5 2.05162 0.00340 0.00046 0.02095 0.02141 2.07304 R6 2.70441 -0.00306 -0.00283 -0.01016 -0.01332 2.69110 R7 2.69812 -0.00241 0.00049 -0.00193 -0.00144 2.69668 R8 2.88898 0.00246 0.00317 0.01782 0.02101 2.90999 R9 2.07325 0.00221 0.00017 0.01363 0.01380 2.08705 R10 2.67759 -0.00350 0.00058 -0.01523 -0.01465 2.66294 R11 2.85100 -0.00143 0.00056 -0.00251 -0.00161 2.84940 R12 2.06548 0.00271 0.00134 0.01631 0.01765 2.08313 R13 2.68153 -0.00283 -0.00054 -0.01239 -0.01292 2.66861 R14 2.04827 0.00168 0.00021 0.00988 0.01009 2.05836 R15 2.72772 -0.00089 0.00586 0.00201 0.00787 2.73559 R16 1.84622 -0.00346 0.00181 -0.01283 -0.01102 1.83521 R17 1.84300 -0.00335 0.00126 -0.01223 -0.01097 1.83203 R18 2.50797 -0.00062 -0.00806 0.00131 -0.00675 2.50121 R19 2.29829 0.00430 0.00245 0.00775 0.01019 2.30848 R20 2.73175 -0.00053 0.00719 -0.00416 0.00303 2.73477 R21 2.06613 -0.00014 -0.00119 -0.00044 -0.00163 2.06449 R22 2.06406 -0.00014 -0.00143 -0.00036 -0.00178 2.06227 R23 2.05696 0.00031 -0.00068 0.00205 0.00138 2.05834 R24 2.88617 0.00367 -0.00397 0.03788 0.03420 2.92037 R25 2.06794 0.00237 -0.00048 0.01488 0.01440 2.08234 R26 2.70297 -0.00084 0.00181 -0.00197 0.00055 2.70352 R27 2.87270 0.00437 0.00932 0.02595 0.03607 2.90877 R28 2.89791 0.00070 0.00002 0.00453 0.00475 2.90265 R29 2.07107 0.00277 -0.00057 0.01718 0.01660 2.08768 R30 2.70539 0.00106 0.00520 0.00277 0.00849 2.71388 R31 2.65529 -0.00272 -0.00408 -0.00964 -0.01288 2.64241 R32 2.92722 0.00031 -0.00262 0.00255 -0.00027 2.92695 R33 2.07056 0.00227 0.00022 0.01405 0.01427 2.08484 R34 2.66656 -0.00097 0.00036 -0.00415 -0.00379 2.66277 R35 2.93379 -0.00006 -0.00333 0.00003 -0.00340 2.93039 R36 2.05614 0.00311 0.00069 0.01914 0.01984 2.07598 R37 2.69041 -0.00314 0.00155 -0.01397 -0.01242 2.67798 R38 2.05183 0.00350 -0.00005 0.02169 0.02165 2.07347 R39 2.69213 0.00060 0.00139 0.00493 0.00670 2.69883 R40 1.85759 -0.00247 0.00276 -0.00991 -0.00715 1.85044 R41 1.84157 -0.00307 0.00114 -0.01130 -0.01016 1.83141 R42 2.55440 -0.00021 -0.00867 0.00630 -0.00137 2.55302 R43 2.28704 0.00121 0.00113 0.00226 0.00339 2.29043 R44 6.52098 0.00280 0.10313 0.04130 0.14307 6.66405 R45 2.73908 -0.00115 0.00214 0.00024 0.00454 2.74362 R46 4.73031 0.00680 0.17374 0.12057 0.29749 5.02779 R47 2.06077 0.00025 -0.00101 0.00181 0.00080 2.06157 R48 2.05946 0.00093 0.00059 0.00519 0.00578 2.06524 R49 2.06394 0.00045 0.00013 0.00259 0.00273 2.06667 R50 6.29916 0.00602 0.14615 0.17528 0.31871 6.61786 R51 2.93917 0.00062 0.00445 0.00552 0.01018 2.94935 R52 2.05484 0.00360 -0.00478 0.02219 0.01741 2.07225 R53 2.68860 0.00190 0.00276 0.00772 0.01030 2.69889 R54 2.89778 0.00108 0.01146 0.00432 0.01495 2.91274 R55 2.90513 0.00242 0.00338 0.01683 0.02010 2.92523 R56 2.07082 0.00177 -0.00034 0.01123 0.01089 2.08171 R57 2.66537 -0.00252 -0.00388 -0.01084 -0.01499 2.65038 R58 2.66017 0.00093 0.00480 0.00329 0.00809 2.66826 R59 2.87029 0.00336 0.00245 0.02362 0.02625 2.89654 R60 2.06401 0.00228 -0.00003 0.01424 0.01421 2.07822 R61 2.70980 -0.00022 0.00571 -0.00284 0.00287 2.71267 R62 2.89580 0.00228 -0.00587 0.01821 0.01260 2.90840 R63 2.06870 0.00249 -0.00004 0.01564 0.01560 2.08430 R64 2.69295 -0.00102 0.00275 -0.00502 -0.00226 2.69069 R65 2.05928 0.00263 0.00028 0.01633 0.01661 2.07589 R66 1.84604 -0.00251 0.00274 -0.00967 -0.00692 1.83912 R67 1.84048 -0.00345 0.00156 -0.01256 -0.01099 1.82948 R68 1.84326 -0.00322 0.00138 -0.01194 -0.01055 1.83271 R69 2.53440 -0.00177 -0.00413 -0.00119 -0.00532 2.52908 R70 2.29122 0.00127 0.00299 0.00711 0.01374 2.30496 R71 6.59652 0.00419 0.09810 0.06133 0.15486 6.75138 R72 2.73161 -0.00216 0.00734 -0.00985 -0.00251 2.72910 R73 4.62625 0.00345 0.14203 0.06342 0.20911 4.83536 R74 2.05909 0.00094 -0.00385 0.00484 0.00099 2.06008 R75 2.05950 0.00016 -0.00046 0.00120 0.00073 2.06024 R76 2.06536 -0.00002 -0.00076 0.00019 -0.00057 2.06479 A1 2.19397 0.00075 -0.00248 -0.00161 -0.00568 2.18829 A2 2.14255 -0.00048 0.00147 0.00194 0.00284 2.14539 A3 1.93999 -0.00048 -0.00234 -0.00427 -0.00707 1.93292 A4 1.92214 -0.00160 -0.00822 -0.00626 -0.01420 1.90794 A5 1.96153 0.00169 -0.00299 -0.00743 -0.01203 1.94950 A6 1.98759 0.00303 0.00347 0.01640 0.02022 2.00781 A7 1.85298 0.00072 0.00163 0.00063 0.00259 1.85557 A8 1.92042 0.00135 -0.00831 0.00394 -0.00452 1.91590 A9 1.81208 -0.00541 0.01545 -0.00811 0.00787 1.81995 A10 1.95859 -0.00118 -0.00297 -0.01002 -0.01381 1.94478 A11 1.84082 -0.00010 -0.00840 0.00651 -0.00185 1.83897 A12 1.91972 0.00000 0.00466 -0.01163 -0.00644 1.91328 A13 1.88640 0.00120 -0.00316 0.00638 0.00323 1.88962 A14 1.97909 0.00086 -0.00281 0.02303 0.02051 1.99960 A15 1.87150 -0.00081 0.01290 -0.01533 -0.00267 1.86883 A16 1.91392 0.00085 0.00634 0.00217 0.00801 1.92194 A17 1.87445 0.00017 -0.01214 0.01227 0.00023 1.87469 A18 1.97794 -0.00019 0.00133 0.00212 0.00339 1.98133 A19 1.90271 -0.00164 -0.01351 -0.00869 -0.02221 1.88050 A20 1.98023 0.00073 0.00790 0.00065 0.00871 1.98894 A21 1.80763 -0.00013 0.00791 -0.00892 -0.00100 1.80662 A22 2.12845 -0.00052 -0.00010 -0.00010 -0.00080 2.12765 A23 2.09122 0.00031 -0.00432 0.00138 -0.00297 2.08825 A24 2.06316 0.00018 0.00411 -0.00182 0.00224 2.06540 A25 2.03356 -0.00154 -0.00463 -0.01095 -0.01749 2.01607 A26 2.08877 0.00629 0.01684 -0.03758 -0.02075 2.06803 A27 1.90939 0.00053 -0.00051 0.00565 0.00514 1.91454 A28 1.89881 -0.00060 -0.00473 -0.00486 -0.00958 1.88923 A29 2.09180 0.00429 0.00137 0.02345 0.02479 2.11659 A30 2.06655 -0.00052 -0.01276 0.01198 -0.00081 2.06574 A31 2.12474 -0.00377 0.01130 -0.03545 -0.02417 2.10057 A32 2.10764 0.00000 0.00674 -0.00002 0.00671 2.11436 A33 1.93219 -0.00018 -0.00521 -0.00036 -0.00563 1.92656 A34 1.92780 -0.00024 -0.00532 -0.00101 -0.00638 1.92142 A35 1.84142 -0.00164 -0.00107 -0.01708 -0.01823 1.82319 A36 1.92700 0.00042 0.00495 0.00371 0.00861 1.93562 A37 1.91461 0.00078 0.00262 0.00709 0.00964 1.92425 A38 1.91909 0.00080 0.00387 0.00701 0.01081 1.92990 A39 1.90064 0.00062 0.00267 -0.00737 -0.00403 1.89661 A40 1.96959 -0.00068 -0.00718 0.00099 -0.00777 1.96182 A41 1.89465 0.00004 -0.01766 0.02457 0.00599 1.90064 A42 1.90962 0.00016 0.02004 -0.00333 0.01624 1.92585 A43 1.85937 0.00013 -0.00015 -0.00299 -0.00336 1.85601 A44 1.92654 -0.00021 0.00275 -0.01197 -0.00690 1.91964 A45 1.86743 0.00019 -0.00147 0.01597 0.01526 1.88269 A46 1.92100 0.00157 0.00952 0.00868 0.01651 1.93751 A47 2.04814 -0.00024 -0.01435 -0.00945 -0.02492 2.02322 A48 1.92953 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-0.01945 -0.01211 -0.03183 -0.97152 D145 -3.02988 0.00048 -0.01656 -0.00522 -0.02168 -3.05156 D146 1.18047 0.00021 -0.01779 -0.00331 -0.02098 1.15950 D147 1.01609 0.00124 0.03596 0.03063 0.06669 1.08279 D148 -1.05876 0.00177 0.05835 0.04009 0.09861 -0.96015 D149 -3.13554 0.00220 0.03787 0.04675 0.08450 -3.05104 D150 -2.02647 0.00080 0.03958 0.05395 0.09381 -1.93266 D151 1.12845 0.00091 0.03140 0.03692 0.06735 1.19580 D152 0.61509 -0.00016 -0.01699 0.01576 0.00005 0.61513 D153 0.06916 0.00109 0.04119 0.05610 0.09753 0.16669 D154 -3.05911 0.00121 0.03300 0.03907 0.07108 -2.98803 D155 2.71071 0.00014 -0.01539 0.01791 0.00377 2.71448 D156 2.12468 0.00081 0.04678 0.05132 0.09844 2.22312 D157 -1.00359 0.00093 0.03859 0.03428 0.07199 -0.93160 D158 -1.51695 -0.00014 -0.00980 0.01312 0.00468 -1.51227 D159 2.94329 0.00037 0.02305 0.00690 0.02981 2.97310 D160 0.84281 -0.00009 0.02084 -0.00071 0.02013 0.86294 D161 -1.30648 0.00007 0.01722 0.00435 0.02148 -1.28500 D162 0.92468 0.00031 0.02081 0.01431 0.03480 0.95948 D163 -1.17580 -0.00015 0.01860 0.00671 0.02512 -1.15068 D164 2.95809 0.00001 0.01498 0.01177 0.02646 2.98456 D165 -1.18379 0.00091 0.01164 0.02159 0.03332 -1.15047 D166 2.99892 0.00045 0.00943 0.01398 0.02363 3.02255 D167 0.84963 0.00061 0.00581 0.01904 0.02498 0.87460 D168 -0.96050 -0.00107 -0.03693 -0.03189 -0.06837 -1.02888 D169 -3.04320 -0.00108 -0.03092 -0.03223 -0.06282 -3.10602 D170 1.15116 0.00078 -0.03738 -0.01315 -0.05040 1.10077 D171 -0.80507 0.00058 0.03748 0.02564 0.06290 -0.74217 D172 1.33639 0.00182 0.02657 0.05056 0.07708 1.41347 D173 -2.94107 0.00053 0.04564 0.03256 0.07848 -2.86259 D174 -0.96591 0.00009 -0.00687 -0.00167 -0.00859 -0.97450 D175 1.09866 -0.00009 -0.01513 -0.00272 -0.01788 1.08078 D176 -3.08395 -0.00067 -0.01368 -0.01419 -0.02786 -3.11180 D177 1.15040 0.00026 -0.00008 -0.00043 -0.00061 1.14979 D178 -3.06822 0.00007 -0.00834 -0.00148 -0.00990 -3.07812 D179 -0.96764 -0.00051 -0.00689 -0.01295 -0.01988 -0.98752 D180 -3.04145 0.00011 -0.00610 -0.00094 -0.00711 -3.04855 D181 -0.97688 -0.00008 -0.01436 -0.00199 -0.01640 -0.99328 D182 1.12370 -0.00066 -0.01291 -0.01346 -0.02638 1.09733 D183 1.49253 0.00048 0.01830 0.01075 0.02925 1.52178 D184 -2.70764 -0.00005 0.01373 0.00419 0.01770 -2.68994 D185 -0.64594 0.00040 0.00882 0.01348 0.02231 -0.62363 D186 -1.11422 0.00033 -0.01033 -0.00353 -0.01430 -1.12852 D187 0.97191 -0.00006 0.00243 -0.00574 -0.00314 0.96877 D188 3.03483 0.00019 0.00239 -0.00521 -0.00282 3.03201 D189 3.10552 0.00012 -0.00088 -0.00598 -0.00724 3.09828 D190 -1.09153 -0.00026 0.01188 -0.00819 0.00392 -1.08761 D191 0.97138 -0.00001 0.01184 -0.00765 0.00425 0.97563 D192 1.01622 0.00011 -0.00540 0.00101 -0.00474 1.01148 D193 3.10235 -0.00028 0.00737 -0.00120 0.00642 3.10877 D194 -1.11792 -0.00003 0.00733 -0.00066 0.00674 -1.11118 D195 -1.04766 0.00069 0.02421 0.03229 0.05645 -0.99120 D196 3.10029 0.00068 0.02097 0.02388 0.04491 -3.13798 D197 1.03169 0.00056 0.02048 0.02736 0.04784 1.07953 D198 -0.20876 0.00085 0.01203 0.02860 0.03930 -0.16945 D199 2.91991 0.00076 0.01976 0.04540 0.06484 2.98475 D200 -2.95179 0.00211 0.06646 0.06440 0.13251 -2.81927 D201 -1.50532 -0.00014 0.00024 -0.01504 -0.01570 -1.52102 D202 -1.81746 -0.00054 -0.00154 -0.02698 -0.02821 -1.84567 D203 -2.22388 0.00030 0.01237 -0.00347 0.00927 -2.21461 D204 1.19429 -0.00083 -0.04993 -0.04655 -0.09633 1.09796 D205 0.88215 -0.00123 -0.05171 -0.05849 -0.10883 0.77332 D206 0.47574 -0.00039 -0.03779 -0.03497 -0.07136 0.40438 D207 0.68670 0.00156 0.06111 0.06087 0.12197 0.80867 D208 2.76477 0.00125 0.05549 0.05688 0.11237 2.87713 D209 -1.45906 0.00125 0.05221 0.05622 0.10844 -1.35062 Item Value Threshold Converged? Maximum Force 0.006797 0.000450 NO RMS Force 0.001519 0.000300 NO Maximum Displacement 1.007862 0.001800 NO RMS Displacement 0.199615 0.001200 NO Predicted change in Energy=-1.472737D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 00:25:38 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.909251 0.133566 1.494184 2 6 0 -3.275407 -1.426340 -0.170509 3 6 0 -4.503576 -0.978247 -0.986814 4 6 0 -4.780393 0.525843 -0.806884 5 6 0 -4.560489 0.925387 0.630326 6 1 0 -5.355937 -1.539971 -0.565277 7 1 0 -4.047776 1.072134 -1.423327 8 1 0 -4.890772 1.913319 0.948664 9 1 0 -3.173744 -2.516610 -0.236788 10 8 0 -3.422893 -1.121639 1.212738 11 8 0 -2.045431 -0.803529 -0.538827 12 8 0 -4.357806 -1.391040 -2.326256 13 1 0 -4.084454 -0.636639 -2.873327 14 8 0 -6.025182 0.936610 -1.332224 15 1 0 -6.724802 0.447086 -0.873130 16 6 0 -3.383764 0.627281 2.833700 17 8 0 -3.864313 0.159631 3.974863 18 8 0 -2.482267 1.451656 2.835158 19 6 0 -4.925669 -0.823999 3.992937 20 1 0 -5.792657 -0.458550 3.437691 21 1 0 -4.568380 -1.768617 3.579419 22 1 0 -5.173678 -0.937214 5.047493 23 6 0 -0.352295 -0.198413 -2.088616 24 6 0 0.956764 -0.949423 -0.159676 25 6 0 0.927547 -2.316247 -0.859884 26 6 0 -0.523818 -2.615956 -1.310146 27 6 0 -1.315620 -1.332570 -1.671555 28 1 0 0.157107 -0.493078 -3.020244 29 1 0 1.218843 -3.089121 -0.128469 30 1 0 -0.412001 -3.200175 -2.233738 31 1 0 -2.030795 -1.559417 -2.472173 32 1 0 0.220733 -0.974577 0.663791 33 8 0 0.607142 0.103738 -1.071308 34 8 0 2.155185 -0.615023 0.478460 35 8 0 1.731182 -2.338647 -2.017109 36 1 0 2.657688 -2.454415 -1.722090 37 8 0 -1.251070 -3.427503 -0.404197 38 1 0 -1.233495 -2.990375 0.460584 39 6 0 -1.176474 1.057529 -2.424251 40 8 0 -0.930748 2.122122 -1.629604 41 8 0 -1.988532 1.078168 -3.323799 42 6 0 -1.541866 3.381075 -2.016218 43 1 0 -1.009700 4.129393 -1.427184 44 1 0 -1.387857 3.556312 -3.083907 45 1 0 -2.614916 3.394168 -1.805447 46 6 0 3.767324 1.239217 0.243712 47 6 0 5.303596 0.319147 1.804444 48 6 0 4.947764 -1.119519 1.357432 49 6 0 4.461582 -1.109903 -0.096169 50 6 0 3.274135 -0.147409 -0.275814 51 1 0 4.611546 1.519943 -0.397371 52 1 0 4.163340 -1.543618 2.001066 53 1 0 5.289135 -0.742621 -0.726079 54 1 0 3.009253 -0.066211 -1.338817 55 1 0 5.488632 0.353996 2.889827 56 8 0 4.209184 1.172143 1.600175 57 8 0 6.413920 0.812118 1.084821 58 1 0 7.050437 0.077155 1.042030 59 8 0 6.121873 -1.945333 1.367610 60 1 0 6.232704 -2.318331 2.254090 61 8 0 4.094092 -2.423275 -0.505261 62 1 0 4.873869 -2.983309 -0.367876 63 6 0 2.669643 2.321100 0.263675 64 8 0 2.707449 3.356029 -0.584046 65 8 0 1.729451 2.262645 1.038507 66 6 0 3.794070 3.733660 -1.457141 67 1 0 4.213167 2.891058 -2.007417 68 1 0 3.348618 4.433501 -2.164528 69 1 0 4.568498 4.235399 -0.872012 70 19 0 -0.783247 1.780489 1.004838 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1379061 0.0560390 0.0552070 Leave Link 202 at Fri Oct 17 00:25:38 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5951.8084552809 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 00:25:38 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= 668 RedAO= T EigKep= 1.09D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 645 649 649 650 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 00:25:39 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 00:25:40 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= 0.000868 0.031408 -0.003079 Rot= 0.999992 -0.000753 0.003664 0.001611 Ang= -0.47 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.80645352573 Leave Link 401 at Fri Oct 17 00:25:51 2014, MaxMem= 1048576000 cpu: 94.8 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 870000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.81154264143 DIIS: error= 5.78D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.81154264143 IErMin= 1 ErrMin= 5.78D-03 ErrMax= 5.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-02 BMatP= 9.59D-02 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.78D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 GapD= 0.900 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.87D-04 MaxDP=3.86D-02 OVMax= 6.75D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.86D-04 CP: 9.97D-01 E= -2771.97898148638 Delta-E= -0.167438844952 Rises=F Damp=F DIIS: error= 1.59D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.97898148638 IErMin= 2 ErrMin= 1.59D-03 ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-03 BMatP= 9.59D-02 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 Coeff-Com: -0.240D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.236D-01 0.102D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=2.14D-04 MaxDP=1.92D-02 DE=-1.67D-01 OVMax= 3.43D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.13D-04 CP: 9.97D-01 1.03D+00 E= -2771.97467301529 Delta-E= 0.004308471092 Rises=F Damp=F DIIS: error= 3.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.97898148638 IErMin= 2 ErrMin= 1.59D-03 ErrMax= 3.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-03 BMatP= 3.42D-03 IDIUse=3 WtCom= 1.53D-01 WtEn= 8.47D-01 Coeff-Com: -0.458D-01 0.674D+00 0.371D+00 Coeff-En: 0.000D+00 0.685D+00 0.315D+00 Coeff: -0.702D-02 0.683D+00 0.324D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=1.21D-02 DE= 4.31D-03 OVMax= 2.52D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.43D-05 CP: 9.97D-01 1.06D+00 4.59D-01 E= -2771.98255909398 Delta-E= -0.007886078700 Rises=F Damp=F DIIS: error= 1.90D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.98255909398 IErMin= 4 ErrMin= 1.90D-04 ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 3.42D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 Coeff-Com: -0.215D-01 0.254D+00 0.133D+00 0.634D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.215D-01 0.254D+00 0.133D+00 0.634D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=1.94D-03 DE=-7.89D-03 OVMax= 2.76D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.97D-05 CP: 9.97D-01 1.07D+00 4.36D-01 7.32D-01 E= -2771.98263098459 Delta-E= -0.000071890601 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.98263098459 IErMin= 5 ErrMin= 1.45D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-05 BMatP= 1.20D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.645D-02 0.621D-01 0.298D-01 0.383D+00 0.531D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.233D+00 0.767D+00 Coeff: -0.645D-02 0.620D-01 0.297D-01 0.383D+00 0.531D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.43D-06 MaxDP=1.07D-03 DE=-7.19D-05 OVMax= 1.54D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.95D-06 CP: 9.97D-01 1.07D+00 4.39D-01 8.11D-01 6.77D-01 E= -2771.98266139008 Delta-E= -0.000030405492 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.98266139008 IErMin= 6 ErrMin= 3.80D-05 ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-06 BMatP= 4.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-02 0.110D-01 0.449D-02 0.159D+00 0.303D+00 0.524D+00 Coeff: -0.166D-02 0.110D-01 0.449D-02 0.159D+00 0.303D+00 0.524D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.44D-06 MaxDP=3.55D-04 DE=-3.04D-05 OVMax= 5.95D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.33D-06 CP: 9.97D-01 1.07D+00 4.41D-01 8.31D-01 7.02D-01 CP: 6.13D-01 E= -2771.98266411231 Delta-E= -0.000002722234 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.98266411231 IErMin= 7 ErrMin= 1.92D-05 ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-07 BMatP= 3.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-04-0.310D-02-0.181D-02 0.387D-01 0.105D+00 0.326D+00 Coeff-Com: 0.535D+00 Coeff: -0.339D-04-0.310D-02-0.181D-02 0.387D-01 0.105D+00 0.326D+00 Coeff: 0.535D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=1.42D-04 DE=-2.72D-06 OVMax= 2.77D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.59D-07 CP: 9.97D-01 1.07D+00 4.42D-01 8.32D-01 7.13D-01 CP: 6.83D-01 5.69D-01 E= -2771.98266461522 Delta-E= -0.000000502911 Rises=F Damp=F DIIS: error= 6.76D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.98266461522 IErMin= 8 ErrMin= 6.76D-06 ErrMax= 6.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-08 BMatP= 6.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-03-0.337D-02-0.164D-02 0.416D-02 0.273D-01 0.134D+00 Coeff-Com: 0.323D+00 0.517D+00 Coeff: 0.185D-03-0.337D-02-0.164D-02 0.416D-02 0.273D-01 0.134D+00 Coeff: 0.323D+00 0.517D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.30D-07 MaxDP=3.69D-05 DE=-5.03D-07 OVMax= 7.48D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.61D-07 CP: 9.97D-01 1.07D+00 4.42D-01 8.32D-01 7.16D-01 CP: 6.89D-01 6.32D-01 6.24D-01 E= -2771.98266467758 Delta-E= -0.000000062355 Rises=F Damp=F DIIS: error= 9.61D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.98266467758 IErMin= 9 ErrMin= 9.61D-07 ErrMax= 9.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-09 BMatP= 7.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.830D-04-0.119D-02-0.510D-03-0.185D-02 0.239D-02 0.288D-01 Coeff-Com: 0.917D-01 0.233D+00 0.648D+00 Coeff: 0.830D-04-0.119D-02-0.510D-03-0.185D-02 0.239D-02 0.288D-01 Coeff: 0.917D-01 0.233D+00 0.648D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=6.26D-06 DE=-6.24D-08 OVMax= 1.24D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.98D-08 CP: 9.97D-01 1.07D+00 4.42D-01 8.32D-01 7.16D-01 CP: 6.92D-01 6.40D-01 6.70D-01 7.91D-01 E= -2771.98266468025 Delta-E= -0.000000002676 Rises=F Damp=F DIIS: error= 6.04D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.98266468025 IErMin=10 ErrMin= 6.04D-07 ErrMax= 6.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-10 BMatP= 3.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-04-0.287D-03-0.922D-04-0.136D-02-0.139D-02 0.183D-02 Coeff-Com: 0.163D-01 0.734D-01 0.349D+00 0.563D+00 Coeff: 0.250D-04-0.287D-03-0.922D-04-0.136D-02-0.139D-02 0.183D-02 Coeff: 0.163D-01 0.734D-01 0.349D+00 0.563D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.99D-08 MaxDP=3.49D-06 DE=-2.68D-09 OVMax= 8.06D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.02D-08 CP: 9.97D-01 1.07D+00 4.42D-01 8.32D-01 7.16D-01 CP: 6.92D-01 6.40D-01 6.79D-01 8.35D-01 7.28D-01 E= -2771.98266468068 Delta-E= -0.000000000424 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.98266468068 IErMin=11 ErrMin= 3.43D-07 ErrMax= 3.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 5.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-05-0.201D-04 0.122D-04-0.611D-03-0.119D-02-0.276D-02 Coeff-Com: -0.208D-02 0.156D-01 0.137D+00 0.368D+00 0.486D+00 Coeff: 0.482D-05-0.201D-04 0.122D-04-0.611D-03-0.119D-02-0.276D-02 Coeff: -0.208D-02 0.156D-01 0.137D+00 0.368D+00 0.486D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=2.13D-06 DE=-4.24D-10 OVMax= 3.79D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 9.97D-01 1.07D+00 4.42D-01 8.32D-01 7.16D-01 CP: 6.92D-01 6.40D-01 6.81D-01 8.50D-01 7.74D-01 CP: 6.01D-01 E= -2771.98266468060 Delta-E= 0.000000000080 Rises=F Damp=F DIIS: error= 8.63D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2771.98266468068 IErMin=12 ErrMin= 8.63D-08 ErrMax= 8.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.814D-06 0.320D-04 0.213D-04-0.170D-03-0.529D-03-0.201D-02 Coeff-Com: -0.390D-02-0.188D-02 0.296D-01 0.135D+00 0.287D+00 0.556D+00 Coeff: -0.814D-06 0.320D-04 0.213D-04-0.170D-03-0.529D-03-0.201D-02 Coeff: -0.390D-02-0.188D-02 0.296D-01 0.135D+00 0.287D+00 0.556D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.76D-09 MaxDP=5.35D-07 DE= 8.00D-11 OVMax= 8.47D-07 SCF Done: E(RB3LYP) = -2771.98266468 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0072 KE= 2.752096160833D+03 PE=-1.838327187164D+04 EE= 6.907384590843D+03 Leave Link 502 at Fri Oct 17 00:29:18 2014, MaxMem= 1048576000 cpu: 1644.6 (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 Fri Oct 17 00:29:19 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 17 00:29:19 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 Fri Oct 17 00:30:12 2014, MaxMem= 1048576000 cpu: 422.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.31912978D-01 5.74225846D-01 1.03706668D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002260532 0.006097147 0.001235042 2 6 -0.002623544 -0.008011705 -0.000973056 3 6 0.000011638 0.003399975 0.005059521 4 6 0.004067803 -0.000592712 -0.004274023 5 6 -0.000083787 -0.001867957 0.003967729 6 1 0.001735476 0.001371563 -0.001246874 7 1 -0.000695716 -0.000438140 0.000614283 8 1 0.001349554 -0.001517822 -0.001427059 9 1 -0.001742900 0.006279787 -0.000012059 10 8 -0.002197093 -0.001995528 0.001903897 11 8 0.000589606 0.003700293 -0.000364582 12 8 -0.000734156 -0.000055598 -0.002619084 13 1 -0.001036878 0.001744328 -0.000059669 14 8 -0.000176784 0.000093129 -0.000215370 15 1 -0.002374485 -0.000561071 0.000650577 16 6 -0.004058759 -0.001453755 -0.001956399 17 8 0.002005738 0.000488345 -0.001122719 18 8 -0.004582295 -0.001229184 0.006398928 19 6 0.000305674 0.001039423 0.000015419 20 1 -0.000263603 -0.000375570 -0.000174469 21 1 -0.000381245 -0.000412556 -0.000152624 22 1 -0.000655330 -0.000728043 -0.000586641 23 6 -0.004293138 0.000422297 -0.001122018 24 6 -0.000686358 -0.001716355 -0.001189776 25 6 -0.004570066 -0.001312194 0.004330795 26 6 0.003104540 -0.002393270 -0.008591472 27 6 -0.003221513 0.000994597 -0.002590649 28 1 -0.000336598 -0.000518248 0.003703512 29 1 0.000909872 0.002338474 -0.002499783 30 1 -0.002020963 0.000069728 0.003855890 31 1 0.004941469 0.003216151 0.001702556 32 1 0.002345880 -0.000328441 -0.000952343 33 8 -0.003124675 -0.000189993 0.003418760 34 8 0.001773964 0.003900871 0.001716357 35 8 0.004150618 0.001398609 0.000342017 36 1 0.000521668 -0.001497688 0.000117646 37 8 0.006202574 -0.002247400 0.000204672 38 1 0.000317666 -0.000387561 0.002672816 39 6 -0.003903581 0.000485753 -0.002517509 40 8 0.001505039 -0.001207677 -0.002276233 41 8 0.001960979 -0.002892529 0.001548220 42 6 0.002428584 0.000391948 -0.003899458 43 1 -0.001829372 0.001123953 -0.000497611 44 1 -0.000284381 -0.000244113 0.001133477 45 1 0.000691256 -0.002047412 0.001122468 46 6 -0.001758288 0.001228800 0.000501612 47 6 -0.000370503 -0.002271725 0.001831490 48 6 0.002146178 0.000478907 -0.001746221 49 6 0.001868452 -0.000080853 0.000827849 50 6 -0.000412968 0.000198751 -0.002676682 51 1 -0.001849867 0.002380864 0.001310036 52 1 0.001480683 0.002807552 -0.001564871 53 1 -0.001906461 -0.000564309 0.001414247 54 1 0.001056135 -0.000234811 0.002897919 55 1 -0.000488004 0.000462082 -0.001987682 56 8 -0.003712583 0.000850335 -0.001336459 57 8 -0.002032404 -0.003322015 0.001642415 58 1 0.001683528 -0.000577625 -0.000926113 59 8 -0.001207988 0.001657915 -0.002088899 60 1 0.000877208 -0.000970929 0.001585826 61 8 -0.004012381 0.003977912 -0.002434995 62 1 0.001408589 -0.002084908 0.000822361 63 6 -0.002633740 -0.000621232 0.002020036 64 8 -0.002498489 -0.000227942 -0.002689935 65 8 0.007835685 -0.001639968 -0.004298240 66 6 -0.000699524 -0.001364664 0.003634404 67 1 -0.000112512 -0.002315882 0.000005418 68 1 0.000744036 0.000549592 0.000496155 69 1 0.001068239 -0.000393488 -0.000626410 70 19 0.006224069 -0.000256208 -0.001006361 ------------------------------------------------------------------- Cartesian Forces: Max 0.008591472 RMS 0.002393576 Leave Link 716 at Fri Oct 17 00:30:12 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043721983 RMS 0.004344245 Search for a local minimum. Step number 7 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .43442D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.76D-03 DEPred=-1.47D-02 R= 3.23D-01 Trust test= 3.23D-01 RLast= 1.04D+00 DXMaxT set to 4.24D-01 ITU= 0 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.00392 0.00498 0.00513 0.00589 Eigenvalues --- 0.00610 0.00644 0.00696 0.00813 0.01051 Eigenvalues --- 0.01095 0.01159 0.01254 0.01276 0.01402 Eigenvalues --- 0.01498 0.01525 0.01527 0.01534 0.01543 Eigenvalues --- 0.01578 0.01621 0.01660 0.01684 0.01687 Eigenvalues --- 0.01694 0.01761 0.01941 0.02067 0.02239 Eigenvalues --- 0.02293 0.02308 0.02485 0.02589 0.02884 Eigenvalues --- 0.03032 0.03129 0.03245 0.03590 0.03677 Eigenvalues --- 0.03723 0.03802 0.03873 0.04182 0.04235 Eigenvalues --- 0.04547 0.04622 0.04714 0.04726 0.04849 Eigenvalues --- 0.04968 0.04975 0.05116 0.05144 0.05220 Eigenvalues --- 0.05256 0.05394 0.05554 0.05745 0.05796 Eigenvalues --- 0.06203 0.06299 0.06382 0.06556 0.06636 Eigenvalues --- 0.06757 0.06923 0.06995 0.07058 0.07183 Eigenvalues --- 0.07208 0.07700 0.07747 0.07989 0.08488 Eigenvalues --- 0.08558 0.09292 0.09486 0.09986 0.10081 Eigenvalues --- 0.10157 0.10311 0.10504 0.10868 0.10889 Eigenvalues --- 0.10919 0.11800 0.12064 0.12998 0.13679 Eigenvalues --- 0.14159 0.14479 0.14863 0.15347 0.15811 Eigenvalues --- 0.15942 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16131 0.16235 0.16286 0.16694 Eigenvalues --- 0.17145 0.17292 0.17822 0.17955 0.18415 Eigenvalues --- 0.18772 0.18968 0.19542 0.19861 0.20167 Eigenvalues --- 0.20507 0.20813 0.21655 0.22037 0.22162 Eigenvalues --- 0.22731 0.23388 0.24159 0.24623 0.24720 Eigenvalues --- 0.24901 0.25015 0.25238 0.25886 0.26085 Eigenvalues --- 0.26473 0.26557 0.26731 0.26847 0.26984 Eigenvalues --- 0.27683 0.28212 0.29393 0.30715 0.31114 Eigenvalues --- 0.31367 0.31417 0.31567 0.31620 0.31736 Eigenvalues --- 0.31771 0.31796 0.31829 0.31852 0.31856 Eigenvalues --- 0.32055 0.32079 0.32583 0.33262 0.33823 Eigenvalues --- 0.33992 0.34057 0.34062 0.34206 0.34233 Eigenvalues --- 0.34278 0.34402 0.34489 0.34524 0.35047 Eigenvalues --- 0.37556 0.39688 0.39974 0.40223 0.41349 Eigenvalues --- 0.41537 0.42419 0.43409 0.43515 0.43618 Eigenvalues --- 0.43685 0.43833 0.44558 0.44846 0.45068 Eigenvalues --- 0.45324 0.45591 0.45818 0.46791 0.47133 Eigenvalues --- 0.54104 0.54536 0.55153 0.56442 0.57531 Eigenvalues --- 0.57642 0.57775 0.57883 0.58216 0.58392 Eigenvalues --- 0.77177 0.97932 0.99695 2.37234 RFO step: Lambda=-9.54139553D-03 EMin= 2.86771100D-03 Quartic linear search produced a step of -0.34402. Iteration 1 RMS(Cart)= 0.17503713 RMS(Int)= 0.00530727 Iteration 2 RMS(Cart)= 0.01864917 RMS(Int)= 0.00025256 Iteration 3 RMS(Cart)= 0.00016214 RMS(Int)= 0.00024752 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024752 ITry= 1 IFail=0 DXMaxC= 1.04D+00 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53346 -0.00273 -0.00135 -0.00234 -0.00378 2.52968 R2 2.59883 0.00195 -0.00351 0.00541 0.00192 2.60075 R3 2.87474 -0.00136 -0.00654 -0.00557 -0.01211 2.86263 R4 2.91259 0.00125 -0.00009 0.00032 0.00032 2.91292 R5 2.07304 -0.00640 -0.00737 -0.00405 -0.01141 2.06162 R6 2.69110 0.00506 0.00458 -0.00179 0.00290 2.69399 R7 2.69668 0.00925 0.00050 0.00157 0.00207 2.69875 R8 2.90999 -0.00170 -0.00723 -0.00048 -0.00773 2.90226 R9 2.08705 -0.00251 -0.00475 -0.00022 -0.00497 2.08209 R10 2.66294 0.00187 0.00504 -0.00407 0.00097 2.66391 R11 2.84940 0.00265 0.00055 -0.00163 -0.00119 2.84820 R12 2.08313 -0.00102 -0.00607 0.00258 -0.00349 2.07964 R13 2.66861 0.00195 0.00445 -0.00182 0.00262 2.67123 R14 2.05836 -0.00220 -0.00347 -0.00065 -0.00412 2.05424 R15 2.73559 0.01017 -0.00271 0.00518 0.00247 2.73806 R16 1.83521 0.00109 0.00379 -0.00182 0.00197 1.83717 R17 1.83203 0.00231 0.00378 -0.00051 0.00326 1.83529 R18 2.50121 -0.00211 0.00232 -0.00561 -0.00329 2.49793 R19 2.30848 -0.00420 -0.00351 0.00358 0.00007 2.30855 R20 2.73477 0.00104 -0.00104 0.00392 0.00288 2.73765 R21 2.06449 0.00017 0.00056 -0.00019 0.00037 2.06486 R22 2.06227 0.00029 0.00061 -0.00013 0.00049 2.06276 R23 2.05834 -0.00034 -0.00047 -0.00025 -0.00073 2.05761 R24 2.92037 -0.00233 -0.01177 -0.00049 -0.01231 2.90806 R25 2.08234 -0.00315 -0.00495 -0.00131 -0.00626 2.07608 R26 2.70352 0.00035 -0.00019 -0.00249 -0.00266 2.70086 R27 2.90877 -0.00548 -0.01241 0.00165 -0.01088 2.89790 R28 2.90265 -0.00373 -0.00163 -0.00237 -0.00403 2.89862 R29 2.08768 -0.00227 -0.00571 0.00150 -0.00421 2.08346 R30 2.71388 -0.00274 -0.00292 -0.00034 -0.00319 2.71069 R31 2.64241 -0.00103 0.00443 -0.00327 0.00105 2.64346 R32 2.92695 0.00039 0.00009 0.00176 0.00180 2.92876 R33 2.08484 -0.00305 -0.00491 -0.00124 -0.00615 2.07868 R34 2.66277 0.00229 0.00130 0.00099 0.00229 2.66506 R35 2.93039 0.00919 0.00117 0.01347 0.01455 2.94494 R36 2.07598 -0.00349 -0.00682 -0.00046 -0.00729 2.06869 R37 2.67798 0.00000 0.00427 -0.00420 0.00008 2.67806 R38 2.07347 -0.00513 -0.00745 -0.00183 -0.00928 2.06420 R39 2.69883 0.00062 -0.00231 0.00135 -0.00106 2.69778 R40 1.85044 0.00071 0.00246 -0.00064 0.00182 1.85226 R41 1.83141 0.00222 0.00349 -0.00035 0.00314 1.83456 R42 2.55302 -0.00326 0.00047 -0.00383 -0.00370 2.54932 R43 2.29043 -0.00251 -0.00117 -0.00031 -0.00148 2.28895 R44 6.66405 -0.00039 -0.04922 0.08410 0.03527 6.69932 R45 2.74362 -0.00186 -0.00156 -0.00035 -0.00250 2.74112 R46 5.02779 -0.00025 -0.10234 0.14257 0.03925 5.06704 R47 2.06157 -0.00039 -0.00028 -0.00074 -0.00102 2.06055 R48 2.06524 -0.00119 -0.00199 -0.00016 -0.00215 2.06309 R49 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0.00058 -0.01725 0.05280 0.03603 0.99841 D72 -2.68070 0.00407 -0.00633 0.04927 0.04204 -2.63866 D73 -0.10519 0.00128 -0.02058 0.06086 0.04086 -0.06434 D74 3.04772 -0.00037 -0.02196 0.05492 0.03335 3.08107 D75 -0.59535 0.00312 -0.01105 0.05140 0.03936 -0.55600 D76 0.96769 0.00118 0.00313 0.01421 0.01723 0.98492 D77 -1.07292 -0.00140 0.00460 0.00593 0.01058 -1.06233 D78 3.03099 0.00182 0.00559 0.02092 0.02655 3.05753 D79 -1.11821 0.00010 -0.00078 0.01146 0.01035 -1.10787 D80 3.12436 -0.00248 0.00069 0.00319 0.00371 3.12807 D81 0.94508 0.00074 0.00169 0.01817 0.01967 0.96475 D82 2.98601 0.00295 0.00433 0.01708 0.02125 3.00726 D83 0.94541 0.00037 0.00580 0.00881 0.01461 0.96001 D84 -1.23387 0.00359 0.00679 0.02379 0.03057 -1.20331 D85 0.58814 0.00271 0.04319 -0.08681 -0.04342 0.54472 D86 -1.48460 -0.00018 0.04781 -0.09748 -0.04968 -1.53428 D87 2.83518 -0.00419 0.04628 -0.10078 -0.05443 2.78076 D88 1.36674 -0.00591 -0.00063 -0.03381 -0.03400 1.33274 D89 -2.85713 -0.00291 -0.00260 -0.02700 -0.02937 -2.88650 D90 -0.83153 0.00002 0.00488 -0.02843 -0.02332 -0.85485 D91 0.54864 -0.00361 -0.02659 0.05260 0.02605 0.57468 D92 2.57582 -0.00340 -0.02311 0.04932 0.02626 2.60208 D93 -1.68319 -0.00677 -0.02304 0.03520 0.01221 -1.67099 D94 2.59699 0.00052 -0.02978 0.05627 0.02648 2.62347 D95 -1.65902 0.00073 -0.02629 0.05300 0.02670 -1.63232 D96 0.36516 -0.00263 -0.02622 0.03887 0.01264 0.37780 D97 -1.57080 -0.00014 -0.03072 0.05438 0.02362 -1.54718 D98 0.45638 0.00007 -0.02724 0.05111 0.02383 0.48021 D99 2.48056 -0.00330 -0.02717 0.03699 0.00978 2.49033 D100 1.38762 -0.00084 -0.01882 0.02690 0.00803 1.39565 D101 -2.81373 0.00203 -0.01877 0.03799 0.01931 -2.79442 D102 -0.75189 0.00133 -0.01794 0.04183 0.02385 -0.72804 D103 -1.60414 -0.00969 0.02415 -0.05188 -0.02756 -1.63169 D104 0.43352 0.00393 0.02413 -0.05212 -0.02786 0.40566 D105 2.57620 -0.00467 0.01115 -0.06623 -0.05519 2.52101 D106 2.67954 -0.00881 0.01591 -0.04635 -0.03034 2.64920 D107 -1.56599 0.00481 0.01589 -0.04658 -0.03064 -1.59663 D108 0.57669 -0.00379 0.00290 -0.06069 -0.05797 0.51872 D109 0.65301 -0.01074 0.02037 -0.05353 -0.03301 0.62000 D110 2.69067 0.00288 0.02036 -0.05376 -0.03331 2.65736 D111 -1.44983 -0.00572 0.00737 -0.06787 -0.06064 -1.51048 D112 0.97807 0.00090 -0.00614 0.00347 -0.00267 0.97540 D113 -1.26761 0.00000 -0.00640 0.00191 -0.00455 -1.27216 D114 2.98198 -0.00278 -0.00176 -0.00911 -0.01081 2.97118 D115 2.16730 0.00206 0.01298 0.00606 0.01913 2.18644 D116 -2.07717 0.00373 0.01660 -0.00107 0.01570 -2.06146 D117 0.04476 0.00100 0.01888 -0.00321 0.01580 0.06056 D118 2.99785 0.00026 -0.05274 0.05594 0.00335 3.00120 D119 -0.15515 0.00190 -0.05134 0.06184 0.01089 -0.14426 D120 2.79058 0.00085 -0.03031 0.03130 0.00118 2.79176 D121 1.20465 0.00037 -0.01031 0.00271 -0.00757 1.19707 D122 1.19734 0.00059 -0.02348 0.01553 -0.00793 1.18941 D123 -1.08089 0.00037 0.00132 -0.00427 -0.00246 -1.08335 D124 -2.66683 -0.00011 0.02132 -0.03287 -0.01121 -2.67804 D125 -2.67413 0.00011 0.00815 -0.02005 -0.01157 -2.68570 D126 -2.88041 0.00115 0.02608 -0.03708 -0.01068 -2.89109 D127 -0.81560 0.00182 0.02371 -0.02474 -0.00015 -0.81575 D128 1.29823 0.00187 0.02219 -0.02895 -0.00637 1.29186 D129 -2.57740 -0.00120 0.00085 -0.01586 -0.01511 -2.59252 D130 -1.05850 -0.00103 0.02088 -0.04478 -0.02412 -1.08262 D131 -0.91990 -0.00149 0.00849 -0.03262 -0.02394 -0.94384 D132 -0.73518 -0.00007 -0.01258 0.01671 0.00382 -0.73135 D133 0.78372 0.00010 0.00744 -0.01221 -0.00518 0.77854 D134 0.92233 -0.00036 -0.00495 -0.00005 -0.00501 0.91732 D135 1.76043 -0.00104 0.00700 -0.02132 -0.01444 1.74599 D136 -3.00385 -0.00087 0.02703 -0.05024 -0.02345 -3.02730 D137 -2.86525 -0.00133 0.01464 -0.03808 -0.02327 -2.88852 D138 -3.12954 -0.00172 0.01762 -0.02572 -0.00806 -3.13760 D139 1.07360 -0.00029 0.01412 -0.01766 -0.00361 1.06999 D140 -0.99852 0.00073 0.01388 -0.01736 -0.00354 -1.00206 D141 1.07750 -0.00203 0.00918 -0.02806 -0.01881 1.05870 D142 -1.00254 -0.00060 0.00569 -0.01999 -0.01435 -1.01690 D143 -3.07467 0.00042 0.00545 -0.01970 -0.01428 -3.08895 D144 -0.97152 -0.00451 0.01095 -0.03632 -0.02522 -0.99673 D145 -3.05156 -0.00308 0.00746 -0.02825 -0.02076 -3.07233 D146 1.15950 -0.00206 0.00722 -0.02795 -0.02069 1.13881 D147 1.08279 -0.00049 -0.02294 0.02922 0.00623 1.08902 D148 -0.96015 -0.00263 -0.03392 0.02603 -0.00790 -0.96804 D149 -3.05104 -0.00177 -0.02907 0.03383 0.00480 -3.04624 D150 -1.93266 -0.00039 -0.03227 0.06243 0.02994 -1.90272 D151 1.19580 -0.00044 -0.02317 0.04321 0.02032 1.21612 D152 0.61513 -0.00079 -0.00002 0.00891 0.00857 0.62370 D153 0.16669 -0.00046 -0.03355 0.06214 0.02849 0.19518 D154 -2.98803 -0.00050 -0.02445 0.04292 0.01886 -2.96917 D155 2.71448 -0.00086 -0.00130 0.00862 0.00711 2.72160 D156 2.22312 0.00031 -0.03387 0.06609 0.03202 2.25514 D157 -0.93160 0.00026 -0.02476 0.04687 0.02239 -0.90921 D158 -1.51227 -0.00009 -0.00161 0.01256 0.01064 -1.50163 D159 2.97310 -0.00050 -0.01026 0.00153 -0.00868 2.96442 D160 0.86294 0.00038 -0.00693 0.00496 -0.00197 0.86098 D161 -1.28500 -0.00030 -0.00739 -0.00033 -0.00769 -1.29269 D162 0.95948 -0.00026 -0.01197 0.00011 -0.01178 0.94770 D163 -1.15068 0.00062 -0.00864 0.00354 -0.00506 -1.15574 D164 2.98456 -0.00005 -0.00910 -0.00175 -0.01078 2.97378 D165 -1.15047 -0.00119 -0.01146 -0.00551 -0.01699 -1.16746 D166 3.02255 -0.00032 -0.00813 -0.00208 -0.01027 3.01228 D167 0.87460 -0.00099 -0.00859 -0.00737 -0.01599 0.85861 D168 -1.02888 -0.00036 0.02352 -0.01864 0.00478 -1.02410 D169 -3.10602 -0.00082 0.02161 -0.02258 -0.00101 -3.10703 D170 1.10077 -0.00229 0.01734 -0.02098 -0.00368 1.09709 D171 -0.74217 0.00014 -0.02164 0.03048 0.00884 -0.73332 D172 1.41347 -0.00041 -0.02652 0.02954 0.00306 1.41653 D173 -2.86259 0.00075 -0.02700 0.03314 0.00610 -2.85650 D174 -0.97450 0.00052 0.00295 0.00523 0.00819 -0.96630 D175 1.08078 0.00099 0.00615 0.00506 0.01121 1.09199 D176 -3.11180 0.00278 0.00958 0.00515 0.01472 -3.09708 D177 1.14979 -0.00126 0.00021 -0.00325 -0.00302 1.14677 D178 -3.07812 -0.00079 0.00340 -0.00343 0.00000 -3.07812 D179 -0.98752 0.00100 0.00684 -0.00334 0.00351 -0.98400 D180 -3.04855 -0.00049 0.00245 0.00361 0.00607 -3.04248 D181 -0.99328 -0.00002 0.00564 0.00343 0.00909 -0.98419 D182 1.09733 0.00177 0.00907 0.00352 0.01260 1.10993 D183 1.52178 -0.00054 -0.01006 0.00574 -0.00437 1.51741 D184 -2.68994 0.00008 -0.00609 0.00440 -0.00164 -2.69158 D185 -0.62363 0.00022 -0.00768 0.00818 0.00050 -0.62313 D186 -1.12852 -0.00052 0.00492 0.00794 0.01298 -1.11554 D187 0.96877 0.00047 0.00108 0.00518 0.00619 0.97496 D188 3.03201 0.00015 0.00097 0.00806 0.00905 3.04106 D189 3.09828 -0.00044 0.00249 0.00781 0.01040 3.10868 D190 -1.08761 0.00056 -0.00135 0.00504 0.00361 -1.08400 D191 0.97563 0.00024 -0.00146 0.00793 0.00647 0.98210 D192 1.01148 0.00063 0.00163 0.00898 0.01071 1.02218 D193 3.10877 0.00162 -0.00221 0.00621 0.00392 3.11269 D194 -1.11118 0.00130 -0.00232 0.00910 0.00678 -1.10440 D195 -0.99120 -0.00015 -0.01942 0.03110 0.01170 -0.97950 D196 -3.13798 0.00021 -0.01545 0.03057 0.01509 -3.12289 D197 1.07953 0.00126 -0.01646 0.03164 0.01519 1.09472 D198 -0.16945 0.00043 -0.01352 0.02491 0.01175 -0.15770 D199 2.98475 0.00050 -0.02230 0.04346 0.02125 3.00600 D200 -2.81927 0.00161 -0.04559 0.07606 0.03001 -2.78926 D201 -1.52102 0.00038 0.00540 0.00188 0.00763 -1.51339 D202 -1.84567 0.00097 0.00970 -0.00032 0.00935 -1.83632 D203 -2.21461 0.00162 -0.00319 0.01850 0.01530 -2.19931 D204 1.09796 -0.00204 0.03314 -0.05425 -0.02122 1.07674 D205 0.77332 -0.00145 0.03744 -0.05644 -0.01950 0.75381 D206 0.40438 -0.00081 0.02455 -0.03763 -0.01355 0.39083 D207 0.80867 0.00039 -0.04196 0.05849 0.01655 0.82522 D208 2.87713 0.00064 -0.03866 0.05725 0.01856 2.89569 D209 -1.35062 0.00155 -0.03730 0.06355 0.02626 -1.32435 Item Value Threshold Converged? Maximum Force 0.043722 0.000450 NO RMS Force 0.004344 0.000300 NO Maximum Displacement 1.038451 0.001800 NO RMS Displacement 0.187172 0.001200 NO Predicted change in Energy=-8.334694D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 00:30:12 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.960997 0.123836 1.513486 2 6 0 -3.372162 -1.442423 -0.160568 3 6 0 -4.457808 -0.809064 -1.052921 4 6 0 -4.560068 0.707284 -0.831693 5 6 0 -4.424303 1.022315 0.635954 6 1 0 -5.405932 -1.271658 -0.735090 7 1 0 -3.715668 1.177044 -1.358392 8 1 0 -4.655924 2.030786 0.969171 9 1 0 -3.385738 -2.526646 -0.280895 10 8 0 -3.614960 -1.175148 1.218543 11 8 0 -2.063274 -0.922712 -0.397707 12 8 0 -4.247666 -1.179661 -2.396683 13 1 0 -3.842102 -0.439115 -2.878621 14 8 0 -5.696943 1.289099 -1.437615 15 1 0 -6.493268 0.879430 -1.061775 16 6 0 -3.533663 0.489500 2.920046 17 8 0 -4.181966 0.014729 3.969605 18 8 0 -2.560339 1.214362 3.060042 19 6 0 -5.336297 -0.843197 3.795756 20 1 0 -6.087991 -0.349405 3.175216 21 1 0 -5.034641 -1.794341 3.353212 22 1 0 -5.723203 -0.997499 4.801774 23 6 0 -0.383440 -0.280066 -1.925240 24 6 0 1.008543 -0.984459 -0.038762 25 6 0 1.005977 -2.337698 -0.760941 26 6 0 -0.445619 -2.700191 -1.165230 27 6 0 -1.300935 -1.444967 -1.513710 28 1 0 0.134291 -0.556687 -2.853890 29 1 0 1.362851 -3.102487 -0.055446 30 1 0 -0.341945 -3.286236 -2.084024 31 1 0 -1.994567 -1.673476 -2.326012 32 1 0 0.323334 -1.054283 0.822147 33 8 0 0.568092 0.062179 -0.915209 34 8 0 2.227599 -0.605778 0.533342 35 8 0 1.775207 -2.305286 -1.942531 36 1 0 2.715346 -2.398462 -1.681389 37 8 0 -1.087477 -3.546885 -0.227420 38 1 0 -1.055256 -3.114949 0.641405 39 6 0 -1.255112 0.938237 -2.253191 40 8 0 -1.005991 2.021931 -1.489347 41 8 0 -2.095779 0.913834 -3.124877 42 6 0 -1.675417 3.247891 -1.880437 43 1 0 -1.159136 4.034119 -1.328833 44 1 0 -1.573453 3.402685 -2.956328 45 1 0 -2.737803 3.214579 -1.625362 46 6 0 3.772993 1.277576 0.202442 47 6 0 5.399800 0.381903 1.680516 48 6 0 5.064362 -1.057070 1.234935 49 6 0 4.499864 -1.047889 -0.186419 50 6 0 3.284073 -0.113660 -0.291116 51 1 0 4.574651 1.588418 -0.477299 52 1 0 4.326634 -1.500566 1.913831 53 1 0 5.280845 -0.660379 -0.857459 54 1 0 2.955435 -0.038954 -1.332877 55 1 0 5.634577 0.414403 2.753944 56 8 0 4.276270 1.213354 1.535681 57 8 0 6.468638 0.892435 0.913599 58 1 0 7.116769 0.169059 0.830510 59 8 0 6.260421 -1.848176 1.170267 60 1 0 6.436781 -2.228425 2.044607 61 8 0 4.132483 -2.363783 -0.584986 62 1 0 4.923811 -2.919108 -0.486313 63 6 0 2.662097 2.330429 0.261686 64 8 0 2.653333 3.328864 -0.623418 65 8 0 1.768153 2.268974 1.084009 66 6 0 3.729667 3.608945 -1.541148 67 1 0 4.078064 2.708275 -2.052741 68 1 0 3.305461 4.298204 -2.271164 69 1 0 4.553197 4.089141 -1.006826 70 19 0 -0.738377 1.732716 1.162905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1419305 0.0556499 0.0546979 Leave Link 202 at Fri Oct 17 00:30:12 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5965.7354455531 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 00:30:12 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= 668 RedAO= T EigKep= 1.08D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 645 645 649 650 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 00:30:14 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 00:30:14 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= 0.008703 -0.015059 0.045991 Rot= 0.999994 -0.002751 -0.001653 -0.001497 Ang= -0.41 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.80902226325 Leave Link 401 at Fri Oct 17 00:30:26 2014, MaxMem= 1048576000 cpu: 95.5 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.86244881460 DIIS: error= 5.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.86244881460 IErMin= 1 ErrMin= 5.21D-03 ErrMax= 5.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-02 BMatP= 6.82D-02 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.897 Goal= None Shift= 0.000 GapD= 0.897 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.64D-04 MaxDP=3.46D-02 OVMax= 4.73D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.64D-04 CP: 9.99D-01 E= -2771.98552189660 Delta-E= -0.123073081993 Rises=F Damp=F DIIS: error= 1.07D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.98552189660 IErMin= 2 ErrMin= 1.07D-03 ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-03 BMatP= 6.82D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: -0.528D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.522D-02 0.101D+01 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.09D-04 MaxDP=1.45D-02 DE=-1.23D-01 OVMax= 2.60D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.08D-04 CP: 9.98D-01 1.02D+00 E= -2771.98147704255 Delta-E= 0.004044854051 Rises=F Damp=F DIIS: error= 1.80D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.98552189660 IErMin= 2 ErrMin= 1.07D-03 ErrMax= 1.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-03 BMatP= 3.23D-03 IDIUse=3 WtCom= 1.91D-01 WtEn= 8.09D-01 Coeff-Com: -0.484D-01 0.672D+00 0.377D+00 Coeff-En: 0.000D+00 0.684D+00 0.316D+00 Coeff: -0.924D-02 0.682D+00 0.327D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=1.04D-02 DE= 4.04D-03 OVMax= 1.77D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.88D-05 CP: 9.98D-01 1.05D+00 4.71D-01 E= -2771.98872744652 Delta-E= -0.007250403973 Rises=F Damp=F DIIS: error= 2.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.98872744652 IErMin= 4 ErrMin= 2.47D-04 ErrMax= 2.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 3.23D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: -0.242D-01 0.278D+00 0.136D+00 0.610D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.241D-01 0.278D+00 0.136D+00 0.611D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=1.75D-03 DE=-7.25D-03 OVMax= 2.58D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.90D-05 CP: 9.98D-01 1.06D+00 4.34D-01 7.02D-01 E= -2771.98878690021 Delta-E= -0.000059453690 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.98878690021 IErMin= 5 ErrMin= 1.84D-04 ErrMax= 1.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-05 BMatP= 1.15D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 Coeff-Com: -0.732D-02 0.682D-01 0.244D-01 0.408D+00 0.507D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.292D+00 0.708D+00 Coeff: -0.731D-02 0.680D-01 0.244D-01 0.408D+00 0.507D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=9.51D-06 MaxDP=8.37D-04 DE=-5.95D-05 OVMax= 1.28D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.34D-06 CP: 9.98D-01 1.07D+00 4.38D-01 8.13D-01 6.59D-01 E= -2771.98882425240 Delta-E= -0.000037352193 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.98882425240 IErMin= 6 ErrMin= 2.71D-05 ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 5.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02 0.703D-02-0.577D-03 0.143D+00 0.243D+00 0.609D+00 Coeff: -0.133D-02 0.703D-02-0.577D-03 0.143D+00 0.243D+00 0.609D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=2.40D-04 DE=-3.74D-05 OVMax= 4.80D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.05D-06 CP: 9.98D-01 1.07D+00 4.40D-01 8.33D-01 6.80D-01 CP: 6.77D-01 E= -2771.98882554720 Delta-E= -0.000001294795 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.98882554720 IErMin= 7 ErrMin= 1.32D-05 ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-07 BMatP= 2.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-03-0.514D-02-0.364D-02 0.320D-01 0.809D-01 0.378D+00 Coeff-Com: 0.518D+00 Coeff: 0.155D-03-0.514D-02-0.364D-02 0.320D-01 0.809D-01 0.378D+00 Coeff: 0.518D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=1.50D-04 DE=-1.29D-06 OVMax= 2.80D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.19D-07 CP: 9.98D-01 1.07D+00 4.41D-01 8.35D-01 6.90D-01 CP: 7.36D-01 5.52D-01 E= -2771.98882595458 Delta-E= -0.000000407383 Rises=F Damp=F DIIS: error= 4.93D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.98882595458 IErMin= 8 ErrMin= 4.93D-06 ErrMax= 4.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-08 BMatP= 5.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-03-0.408D-02-0.217D-02 0.249D-02 0.202D-01 0.155D+00 Coeff-Com: 0.308D+00 0.520D+00 Coeff: 0.255D-03-0.408D-02-0.217D-02 0.249D-02 0.202D-01 0.155D+00 Coeff: 0.308D+00 0.520D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=4.07D-07 MaxDP=4.16D-05 DE=-4.07D-07 OVMax= 8.22D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.48D-07 CP: 9.98D-01 1.07D+00 4.40D-01 8.35D-01 6.94D-01 CP: 7.50D-01 6.18D-01 6.34D-01 E= -2771.98882600012 Delta-E= -0.000000045540 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.98882600012 IErMin= 9 ErrMin= 1.72D-06 ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-09 BMatP= 5.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-03-0.147D-02-0.674D-03-0.218D-02 0.133D-02 0.373D-01 Coeff-Com: 0.100D+00 0.266D+00 0.600D+00 Coeff: 0.107D-03-0.147D-02-0.674D-03-0.218D-02 0.133D-02 0.373D-01 Coeff: 0.100D+00 0.266D+00 0.600D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=8.08D-06 DE=-4.55D-08 OVMax= 1.15D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.96D-08 CP: 9.98D-01 1.07D+00 4.40D-01 8.35D-01 6.93D-01 CP: 7.53D-01 6.25D-01 6.77D-01 7.70D-01 E= -2771.98882600337 Delta-E= -0.000000003249 Rises=F Damp=F DIIS: error= 3.27D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.98882600337 IErMin=10 ErrMin= 3.27D-07 ErrMax= 3.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-10 BMatP= 3.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-04-0.242D-03-0.703D-04-0.137D-02-0.171D-02 0.218D-03 Coeff-Com: 0.136D-01 0.709D-01 0.306D+00 0.613D+00 Coeff: 0.238D-04-0.242D-03-0.703D-04-0.137D-02-0.171D-02 0.218D-03 Coeff: 0.136D-01 0.709D-01 0.306D+00 0.613D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=3.62D-08 MaxDP=2.45D-06 DE=-3.25D-09 OVMax= 3.36D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.56D-08 CP: 9.98D-01 1.07D+00 4.40D-01 8.35D-01 6.94D-01 CP: 7.52D-01 6.27D-01 6.94D-01 8.11D-01 7.64D-01 E= -2771.98882600375 Delta-E= -0.000000000386 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.98882600375 IErMin=11 ErrMin= 1.98D-07 ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-11 BMatP= 4.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-05 0.242D-04 0.342D-04-0.542D-03-0.112D-02-0.399D-02 Coeff-Com: -0.284D-02 0.117D-01 0.113D+00 0.352D+00 0.532D+00 Coeff: 0.185D-05 0.242D-04 0.342D-04-0.542D-03-0.112D-02-0.399D-02 Coeff: -0.284D-02 0.117D-01 0.113D+00 0.352D+00 0.532D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=1.43D-06 DE=-3.86D-10 OVMax= 1.88D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.31D-09 CP: 9.98D-01 1.07D+00 4.40D-01 8.35D-01 6.94D-01 CP: 7.53D-01 6.27D-01 6.95D-01 8.27D-01 8.03D-01 CP: 6.50D-01 E= -2771.98882600377 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.98882600377 IErMin=12 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 7.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-05 0.436D-04 0.294D-04-0.189D-03-0.519D-03-0.260D-02 Coeff-Com: -0.343D-02-0.127D-02 0.352D-01 0.151D+00 0.339D+00 0.482D+00 Coeff: -0.150D-05 0.436D-04 0.294D-04-0.189D-03-0.519D-03-0.260D-02 Coeff: -0.343D-02-0.127D-02 0.352D-01 0.151D+00 0.339D+00 0.482D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=5.25D-09 MaxDP=5.75D-07 DE=-1.46D-11 OVMax= 8.38D-07 SCF Done: E(RB3LYP) = -2771.98882600 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0072 KE= 2.752223005130D+03 PE=-1.841096114061D+04 EE= 6.921013863925D+03 Leave Link 502 at Fri Oct 17 00:33:54 2014, MaxMem= 1048576000 cpu: 1660.8 (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 Fri Oct 17 00:33:55 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 17 00:33:55 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 Fri Oct 17 00:34:48 2014, MaxMem= 1048576000 cpu: 427.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.62262310D-01 7.04020536D-01 8.71756701D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002381894 0.001745079 0.000913068 2 6 0.000365338 0.001390125 -0.001153375 3 6 -0.000995073 -0.000392637 0.001411667 4 6 0.002978501 0.000066483 -0.000753342 5 6 -0.000588612 -0.001202738 0.001524602 6 1 0.000247117 0.000708106 -0.000159068 7 1 -0.003659429 -0.001034117 0.001383167 8 1 0.000640026 -0.000249144 -0.000358950 9 1 0.002107814 -0.000304525 0.001565632 10 8 -0.001893662 -0.002449761 -0.000606026 11 8 0.003611096 -0.002045486 0.001759741 12 8 -0.000994821 -0.000562959 -0.001933627 13 1 0.000085114 0.001415547 -0.000468257 14 8 -0.000604976 0.000142064 -0.000235024 15 1 -0.000515844 -0.000018362 0.000156732 16 6 -0.000291055 0.000925806 -0.003797694 17 8 0.000440004 -0.000901168 0.001122578 18 8 -0.000876708 -0.000092715 0.002791733 19 6 0.000337539 0.000373287 0.000200016 20 1 -0.000104140 -0.000111284 -0.000078125 21 1 -0.000210601 -0.000018360 0.000022095 22 1 -0.000178905 -0.000092657 -0.000162387 23 6 -0.002015090 0.000621642 -0.002382116 24 6 0.000521573 -0.002634696 -0.003518051 25 6 -0.003065069 -0.001015735 0.001772806 26 6 0.001247796 -0.001282628 -0.001511599 27 6 -0.002094510 0.002704595 -0.000556122 28 1 0.000891637 -0.000418182 0.001402988 29 1 0.000309336 0.000588559 -0.001420230 30 1 -0.001483108 -0.000341533 0.001439520 31 1 0.002482070 0.000111955 0.000385986 32 1 0.001051757 0.000328294 0.000141389 33 8 -0.003436363 0.001366564 0.004339333 34 8 0.000501641 0.003866319 0.001800470 35 8 0.001345863 0.002145027 -0.001298581 36 1 -0.000373970 -0.002286849 -0.000008428 37 8 -0.000631358 0.002413645 0.000054767 38 1 -0.001640996 0.000318358 0.000379128 39 6 0.003260059 -0.001499859 0.000092934 40 8 0.000185430 -0.000710833 -0.003814446 41 8 -0.000267424 -0.000274349 -0.001745618 42 6 0.000150290 0.001740262 -0.002862220 43 1 -0.001075575 0.000767297 -0.000281550 44 1 0.000149686 -0.000029541 0.000557994 45 1 0.000566625 -0.000485862 0.000580783 46 6 0.000966848 -0.000036542 0.001563692 47 6 0.001384408 -0.001757358 0.000474865 48 6 0.001398888 -0.000143849 -0.000894289 49 6 0.001088314 0.000090909 0.000618576 50 6 0.000494180 -0.000388182 -0.001355247 51 1 -0.000706311 -0.000728978 0.003326295 52 1 0.000416108 0.000485413 -0.000410597 53 1 -0.000650593 -0.000257933 0.000366386 54 1 0.000102571 -0.000266009 0.000890337 55 1 -0.000574332 0.000444188 -0.000573021 56 8 -0.000755262 0.000020109 -0.000869311 57 8 -0.000975174 -0.000436844 0.000938032 58 1 -0.000313353 0.000046938 -0.000352871 59 8 -0.001399564 0.000669306 -0.000602882 60 1 0.000330413 -0.000255222 0.000483761 61 8 -0.000036669 0.001595237 -0.000633912 62 1 0.000259147 -0.000928862 0.000423105 63 6 -0.000334295 -0.003842375 0.001655129 64 8 -0.002972247 0.002084188 -0.002437246 65 8 0.001925166 0.001172653 -0.001782317 66 6 -0.000304561 -0.000614028 -0.000079158 67 1 -0.000727273 0.001541501 -0.001193054 68 1 0.000638488 0.000515371 0.000303328 69 1 0.000772283 -0.000362474 -0.000442679 70 19 0.001111902 -0.001930192 0.003888781 ------------------------------------------------------------------- Cartesian Forces: Max 0.004339333 RMS 0.001429093 Leave Link 716 at Fri Oct 17 00:34:49 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009748062 RMS 0.001545688 Search for a local minimum. Step number 8 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15457D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.16D-03 DEPred=-8.33D-03 R= 7.39D-01 TightC=F SS= 1.41D+00 RLast= 4.27D-01 DXNew= 7.1352D-01 1.2814D+00 Trust test= 7.39D-01 RLast= 4.27D-01 DXMaxT set to 7.14D-01 ITU= 1 0 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00394 0.00500 0.00509 0.00588 Eigenvalues --- 0.00619 0.00649 0.00694 0.00806 0.01061 Eigenvalues --- 0.01117 0.01146 0.01257 0.01272 0.01399 Eigenvalues --- 0.01498 0.01524 0.01526 0.01534 0.01543 Eigenvalues --- 0.01593 0.01626 0.01660 0.01685 0.01687 Eigenvalues --- 0.01754 0.01823 0.01980 0.02071 0.02250 Eigenvalues --- 0.02289 0.02307 0.02471 0.02570 0.02866 Eigenvalues --- 0.03013 0.03141 0.03234 0.03613 0.03632 Eigenvalues --- 0.03729 0.03806 0.03909 0.04176 0.04261 Eigenvalues --- 0.04532 0.04626 0.04666 0.04742 0.04885 Eigenvalues --- 0.04979 0.05000 0.05082 0.05141 0.05199 Eigenvalues --- 0.05262 0.05396 0.05531 0.05775 0.05806 Eigenvalues --- 0.06236 0.06310 0.06392 0.06560 0.06636 Eigenvalues --- 0.06764 0.06951 0.07000 0.07040 0.07185 Eigenvalues --- 0.07229 0.07692 0.07880 0.08085 0.08494 Eigenvalues --- 0.08909 0.09288 0.09449 0.09922 0.10129 Eigenvalues --- 0.10204 0.10306 0.10466 0.10798 0.10850 Eigenvalues --- 0.10879 0.11803 0.12013 0.12782 0.13752 Eigenvalues --- 0.13990 0.14508 0.14867 0.15338 0.15809 Eigenvalues --- 0.15909 0.15972 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16123 0.16193 0.16225 0.16671 Eigenvalues --- 0.17124 0.17263 0.17946 0.18151 0.18713 Eigenvalues --- 0.18747 0.18929 0.19710 0.19913 0.20138 Eigenvalues --- 0.20581 0.20822 0.21627 0.22133 0.22526 Eigenvalues --- 0.23226 0.23633 0.24059 0.24655 0.24767 Eigenvalues --- 0.24876 0.24990 0.25239 0.26022 0.26202 Eigenvalues --- 0.26471 0.26566 0.26768 0.26857 0.27011 Eigenvalues --- 0.27936 0.28702 0.30182 0.30430 0.30878 Eigenvalues --- 0.31373 0.31414 0.31575 0.31642 0.31760 Eigenvalues --- 0.31790 0.31808 0.31830 0.31848 0.31861 Eigenvalues --- 0.32054 0.32117 0.32722 0.33709 0.33878 Eigenvalues --- 0.33996 0.34047 0.34066 0.34205 0.34234 Eigenvalues --- 0.34277 0.34405 0.34496 0.34604 0.36031 Eigenvalues --- 0.37793 0.39666 0.40020 0.40241 0.41315 Eigenvalues --- 0.41664 0.42474 0.43406 0.43471 0.43638 Eigenvalues --- 0.43740 0.43921 0.44610 0.44826 0.44877 Eigenvalues --- 0.45342 0.45589 0.45823 0.46778 0.47115 Eigenvalues --- 0.54155 0.54443 0.55249 0.56478 0.57530 Eigenvalues --- 0.57719 0.57796 0.57879 0.58216 0.58488 Eigenvalues --- 0.77063 0.97934 0.99755 2.16003 RFO step: Lambda=-7.59183196D-03 EMin= 2.99794939D-03 Quartic linear search produced a step of -0.13352. Iteration 1 RMS(Cart)= 0.23118853 RMS(Int)= 0.00595394 Iteration 2 RMS(Cart)= 0.02356391 RMS(Int)= 0.00012594 Iteration 3 RMS(Cart)= 0.00018677 RMS(Int)= 0.00011446 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011446 ITry= 1 IFail=0 DXMaxC= 1.10D+00 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 2.52968 -0.00142 0.00050 -0.00698 -0.00642 2.52326 R2 2.60075 -0.00026 -0.00026 -0.00211 -0.00231 2.59844 R3 2.86263 -0.00013 0.00162 -0.01525 -0.01363 2.84900 R4 2.91292 0.00248 -0.00004 0.00772 0.00762 2.92054 R5 2.06162 0.00010 0.00152 -0.01381 -0.01229 2.04933 R6 2.69399 0.00008 -0.00039 0.00486 0.00448 2.69847 R7 2.69875 0.00167 -0.00028 0.00414 0.00386 2.70261 R8 2.90226 0.00008 0.00103 -0.00967 -0.00868 2.89358 R9 2.08209 -0.00056 0.00066 -0.00874 -0.00808 2.07401 R10 2.66391 0.00193 -0.00013 0.00745 0.00732 2.67123 R11 2.84820 0.00116 0.00016 0.00107 0.00123 2.84943 R12 2.07964 -0.00391 0.00047 -0.01681 -0.01634 2.06330 R13 2.67123 0.00099 -0.00035 0.00691 0.00656 2.67779 R14 2.05424 -0.00048 0.00055 -0.00690 -0.00635 2.04790 R15 2.73806 0.00026 -0.00033 -0.00062 -0.00095 2.73711 R16 1.83717 0.00134 -0.00026 0.00701 0.00675 1.84392 R17 1.83529 0.00049 -0.00044 0.00676 0.00633 1.84162 R18 2.49793 0.00100 0.00044 -0.00099 -0.00055 2.49738 R19 2.30855 -0.00043 -0.00001 -0.00056 -0.00057 2.30798 R20 2.73765 0.00002 -0.00038 0.00485 0.00447 2.74212 R21 2.06486 0.00007 -0.00005 0.00057 0.00052 2.06538 R22 2.06276 -0.00006 -0.00006 0.00032 0.00026 2.06302 R23 2.05761 -0.00007 0.00010 -0.00125 -0.00115 2.05646 R24 2.90806 0.00047 0.00164 -0.02254 -0.02102 2.88704 R25 2.07608 -0.00066 0.00084 -0.01044 -0.00960 2.06648 R26 2.70086 0.00132 0.00035 -0.00208 -0.00181 2.69905 R27 2.89790 -0.00308 0.00145 -0.02462 -0.02306 2.87483 R28 2.89862 0.00060 0.00054 0.00182 0.00237 2.90100 R29 2.08346 -0.00056 0.00056 -0.00891 -0.00834 2.07512 R30 2.71069 -0.00006 0.00043 -0.00264 -0.00215 2.70854 R31 2.64346 0.00232 -0.00014 0.00720 0.00709 2.65055 R32 2.92876 -0.00161 -0.00024 -0.00102 -0.00108 2.92767 R33 2.07868 -0.00122 0.00082 -0.01159 -0.01076 2.06792 R34 2.66506 0.00161 -0.00031 0.00587 0.00556 2.67063 R35 2.94494 -0.00325 -0.00194 -0.00139 -0.00325 2.94169 R36 2.06869 -0.00117 0.00097 -0.01354 -0.01256 2.05613 R37 2.67806 -0.00031 -0.00001 0.00295 0.00294 2.68100 R38 2.06420 -0.00189 0.00124 -0.01736 -0.01612 2.04808 R39 2.69778 0.00009 0.00014 -0.00262 -0.00252 2.69526 R40 1.85226 -0.00014 -0.00024 0.00416 0.00392 1.85618 R41 1.83456 0.00043 -0.00042 0.00636 0.00594 1.84050 R42 2.54932 -0.00117 0.00049 -0.00651 -0.00594 2.54338 R43 2.28895 0.00145 0.00020 -0.00049 -0.00029 2.28866 R44 6.69932 -0.00079 -0.00471 0.01849 0.01372 6.71304 R45 2.74112 0.00038 0.00033 0.00006 0.00042 2.74154 R46 5.06704 0.00186 -0.00524 0.04611 0.04086 5.10790 R47 2.06055 -0.00010 0.00014 -0.00164 -0.00151 2.05904 R48 2.06309 -0.00053 0.00029 -0.00433 -0.00404 2.05905 R49 2.06563 -0.00040 0.00014 -0.00249 -0.00236 2.06328 R50 6.66399 0.00275 -0.00616 0.06799 0.06183 6.72582 R51 2.93862 -0.00073 0.00143 -0.01353 -0.01223 2.92639 R52 2.07123 -0.00279 0.00014 -0.01370 -0.01356 2.05767 R53 2.69572 -0.00054 0.00042 -0.00587 -0.00549 2.69023 R54 2.89449 0.00051 0.00244 -0.01312 -0.01077 2.88372 R55 2.91637 -0.00110 0.00118 -0.01372 -0.01246 2.90391 R56 2.07734 -0.00067 0.00058 -0.00795 -0.00737 2.06998 R57 2.65546 0.00080 -0.00068 0.00939 0.00871 2.66417 R58 2.66660 -0.00144 0.00022 -0.00329 -0.00307 2.66353 R59 2.89010 -0.00128 0.00086 -0.01398 -0.01307 2.87703 R60 2.07167 -0.00073 0.00087 -0.01081 -0.00994 2.06173 R61 2.71265 -0.00112 0.00000 -0.00085 -0.00085 2.71181 R62 2.90422 0.00020 0.00056 -0.00736 -0.00681 2.89741 R63 2.07903 -0.00078 0.00070 -0.01011 -0.00941 2.06963 R64 2.68940 -0.00061 0.00017 -0.00097 -0.00080 2.68860 R65 2.06910 -0.00090 0.00091 -0.01198 -0.01107 2.05803 R66 1.84212 -0.00021 -0.00040 0.00538 0.00498 1.84710 R67 1.83232 0.00060 -0.00038 0.00665 0.00627 1.83859 R68 1.83637 0.00079 -0.00049 0.00751 0.00702 1.84339 R69 2.52146 0.00494 0.00102 0.00255 0.00357 2.52503 R70 2.29827 -0.00218 0.00089 -0.00840 -0.00740 2.29087 R71 6.74309 -0.00102 0.00111 -0.01820 -0.01723 6.72586 R72 2.72486 0.00141 0.00057 0.00287 0.00344 2.72829 R73 4.84614 0.00056 -0.00144 0.00597 0.00465 4.85079 R74 2.06518 -0.00094 -0.00068 0.00050 -0.00019 2.06500 R75 2.05967 -0.00012 0.00007 -0.00100 -0.00093 2.05875 R76 2.06516 0.00020 -0.00005 0.00077 0.00072 2.06588 A1 2.18956 -0.00171 -0.00017 -0.00197 -0.00246 2.18710 A2 2.14635 0.00189 -0.00013 0.00448 0.00415 2.15050 A3 1.93467 0.00011 -0.00023 0.00415 0.00372 1.93838 A4 1.91318 0.00238 -0.00070 0.01818 0.01746 1.93064 A5 1.94233 -0.00235 0.00096 -0.00782 -0.00698 1.93534 A6 1.98215 0.00524 0.00343 0.01015 0.01356 1.99571 A7 1.86597 -0.00167 -0.00139 -0.01453 -0.01584 1.85013 A8 1.93345 -0.00478 -0.00234 -0.00755 -0.01014 1.92330 A9 1.82193 0.00058 -0.00026 -0.00130 -0.00145 1.82048 A10 1.94893 -0.00036 -0.00055 0.01225 0.01152 1.96045 A11 1.84062 0.00006 -0.00022 -0.00789 -0.00804 1.83258 A12 1.91646 0.00164 -0.00042 0.01900 0.01874 1.93521 A13 1.89198 -0.00096 -0.00031 -0.01040 -0.01070 1.88127 A14 1.98974 -0.00042 0.00132 -0.01632 -0.01513 1.97461 A15 1.86803 0.00004 0.00011 0.00288 0.00284 1.87088 A16 1.91839 0.00038 0.00047 0.00570 0.00599 1.92438 A17 1.87698 0.00015 -0.00031 -0.00283 -0.00309 1.87389 A18 1.98034 -0.00006 0.00013 -0.00214 -0.00195 1.97839 A19 1.88357 0.00065 -0.00041 0.00178 0.00139 1.88496 A20 1.98648 -0.00088 0.00033 -0.00346 -0.00302 1.98346 A21 1.80931 -0.00016 -0.00036 0.00074 0.00035 1.80965 A22 2.12848 0.00053 -0.00011 0.00213 0.00189 2.13037 A23 2.08916 -0.00014 -0.00012 0.00012 0.00006 2.08923 A24 2.06371 -0.00034 0.00022 -0.00225 -0.00196 2.06176 A25 2.01208 0.00264 0.00053 0.00102 0.00140 2.01347 A26 2.07025 -0.00814 -0.00030 0.01035 0.01006 2.08030 A27 1.91184 -0.00070 0.00036 -0.00569 -0.00533 1.90651 A28 1.89648 0.00036 -0.00097 0.00917 0.00820 1.90468 A29 2.10854 -0.00153 0.00107 -0.01532 -0.01427 2.09427 A30 2.06507 0.00407 0.00009 -0.00024 -0.00018 2.06489 A31 2.10934 -0.00254 -0.00117 0.01530 0.01410 2.12344 A32 2.10391 -0.00024 0.00140 -0.00844 -0.00705 2.09686 A33 1.92696 0.00008 -0.00005 0.00059 0.00053 1.92748 A34 1.92247 0.00022 -0.00014 0.00211 0.00196 1.92444 A35 1.82987 0.00031 -0.00089 0.01199 0.01109 1.84095 A36 1.93226 -0.00023 0.00045 -0.00495 -0.00451 1.92776 A37 1.92229 -0.00019 0.00026 -0.00446 -0.00422 1.91807 A38 1.92762 -0.00018 0.00030 -0.00446 -0.00418 1.92344 A39 1.89275 0.00002 0.00052 0.00498 0.00550 1.89825 A40 1.97058 -0.00188 -0.00117 -0.01381 -0.01556 1.95501 A41 1.89619 0.00260 0.00059 0.00404 0.00504 1.90123 A42 1.92187 0.00082 0.00053 -0.00185 -0.00114 1.92073 A43 1.86203 -0.00226 -0.00080 -0.00007 -0.00102 1.86102 A44 1.91699 0.00068 0.00035 0.00748 0.00796 1.92496 A45 1.88675 -0.00010 -0.00054 -0.00688 -0.00734 1.87941 A46 1.93428 0.00048 0.00043 -0.00300 -0.00285 1.93144 A47 2.01844 0.00145 0.00064 0.01847 0.01931 2.03775 A48 1.90973 -0.00076 -0.00068 -0.00135 -0.00207 1.90766 A49 1.81254 -0.00088 -0.00043 -0.00916 -0.00959 1.80295 A50 1.89648 -0.00039 0.00042 0.00076 0.00111 1.89759 A51 1.90787 -0.00034 -0.00116 -0.00174 -0.00275 1.90512 A52 1.88691 0.00022 0.00074 -0.00183 -0.00107 1.88584 A53 1.95334 0.00080 0.00063 0.00495 0.00548 1.95882 A54 1.88447 0.00044 -0.00056 -0.00152 -0.00204 1.88243 A55 1.87306 -0.00054 -0.00071 0.00874 0.00788 1.88094 A56 1.95668 -0.00058 0.00092 -0.00868 -0.00772 1.94896 A57 1.96492 0.00085 0.00030 -0.00933 -0.00933 1.95559 A58 1.82911 -0.00068 -0.00049 0.02143 0.02087 1.84998 A59 1.97287 0.00275 0.00211 -0.00972 -0.00768 1.96518 A60 1.87077 0.00083 0.00009 0.01168 0.01187 1.88264 A61 1.96127 -0.00392 -0.00283 -0.00984 -0.01290 1.94837 A62 1.85299 0.00031 0.00093 0.00038 0.00140 1.85439 A63 1.82019 0.00735 0.00144 0.00201 0.00288 1.82308 A64 1.98981 -0.00975 -0.00426 -0.02913 -0.03330 1.95651 A65 1.89028 0.00302 0.00054 0.03589 0.03661 1.92689 A66 1.92015 0.00145 0.00138 -0.01253 -0.01173 1.90842 A67 1.91568 -0.00151 0.00328 -0.00912 -0.00566 1.91002 A68 1.92443 -0.00011 -0.00206 0.01270 0.01091 1.93534 A69 2.05048 0.00062 -0.00026 -0.00785 -0.00876 2.04172 A70 2.09675 0.00071 0.00104 0.00479 0.00553 2.10228 A71 1.87314 -0.00041 -0.00051 0.00189 0.00138 1.87452 A72 1.88744 0.00130 -0.00120 0.01562 0.01442 1.90186 A73 1.99560 0.00065 0.00076 -0.00612 -0.00538 1.99021 A74 2.13224 -0.00051 0.00033 -0.00277 -0.00232 2.12991 A75 1.45968 -0.00024 0.00086 -0.01294 -0.01217 1.44751 A76 2.15535 -0.00013 -0.00109 0.00893 0.00769 2.16304 A77 2.49665 0.00053 -0.00138 0.01200 0.01060 2.50725 A78 2.02757 0.00053 0.00135 -0.00690 -0.00550 2.02207 A79 1.82814 0.00093 -0.00122 0.01338 0.01215 1.84029 A80 1.92030 0.00025 -0.00036 0.00088 0.00051 1.92081 A81 1.93892 -0.00081 0.00175 -0.01252 -0.01079 1.92813 A82 1.93058 -0.00054 -0.00047 0.00259 0.00216 1.93274 A83 1.94347 -0.00039 0.00032 -0.00660 -0.00627 1.93720 A84 1.31545 0.00087 -0.00074 0.01125 0.01057 1.32602 A85 1.90187 0.00055 -0.00006 0.00247 0.00235 1.90422 A86 2.66070 0.00002 -0.00030 -0.00450 -0.00486 2.65584 A87 1.61459 -0.00066 0.00107 -0.00528 -0.00423 1.61036 A88 1.86173 -0.00011 -0.00149 0.01146 0.01001 1.87174 A89 1.94688 -0.00005 0.00071 -0.00737 -0.00660 1.94028 A90 1.98145 -0.00005 0.00053 -0.00509 -0.00495 1.97650 A91 1.91171 -0.00044 -0.00074 -0.00310 -0.00385 1.90786 A92 1.93854 0.00022 0.00239 -0.01146 -0.00890 1.92964 A93 1.82417 0.00040 -0.00133 0.01479 0.01366 1.83783 A94 1.93470 0.00028 -0.00048 0.00356 0.00308 1.93777 A95 1.92640 0.00032 -0.00062 0.00779 0.00707 1.93347 A96 1.92310 -0.00021 0.00186 -0.02103 -0.01915 1.90395 A97 1.82752 -0.00019 0.00020 -0.00212 -0.00193 1.82559 A98 1.93718 0.00019 0.00011 0.00254 0.00260 1.93977 A99 1.91296 -0.00039 -0.00120 0.01078 0.00967 1.92263 A100 1.92086 -0.00007 -0.00029 0.00466 0.00432 1.92519 A101 1.92269 -0.00025 0.00124 -0.01006 -0.00883 1.91385 A102 1.92385 0.00042 -0.00017 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0.00100 0.00099 -3.07713 D179 -0.98400 0.00004 -0.00047 0.00603 0.00556 -0.97845 D180 -3.04248 -0.00021 -0.00081 0.00471 0.00394 -3.03855 D181 -0.98419 -0.00006 -0.00121 0.00856 0.00734 -0.97685 D182 1.10993 0.00002 -0.00168 0.01359 0.01191 1.12183 D183 1.51741 -0.00006 0.00058 -0.00850 -0.00789 1.50952 D184 -2.69158 -0.00003 0.00022 -0.00210 -0.00190 -2.69348 D185 -0.62313 -0.00007 -0.00007 -0.00415 -0.00422 -0.62736 D186 -1.11554 0.00017 -0.00173 0.02888 0.02710 -1.08844 D187 0.97496 0.00013 -0.00083 0.01229 0.01140 0.98636 D188 3.04106 0.00014 -0.00121 0.01792 0.01663 3.05769 D189 3.10868 0.00004 -0.00139 0.02571 0.02434 3.13302 D190 -1.08400 -0.00001 -0.00048 0.00912 0.00864 -1.07537 D191 0.98210 0.00000 -0.00086 0.01476 0.01386 0.99596 D192 1.02218 0.00028 -0.00143 0.02541 0.02400 1.04618 D193 3.11269 0.00024 -0.00052 0.00882 0.00830 3.12098 D194 -1.10440 0.00025 -0.00091 0.01446 0.01352 -1.09087 D195 -0.97950 0.00039 -0.00156 0.01315 0.01159 -0.96791 D196 -3.12289 0.00013 -0.00201 0.01844 0.01642 -3.10647 D197 1.09472 0.00042 -0.00203 0.01794 0.01591 1.11063 D198 -0.15770 0.00147 -0.00157 0.05601 0.05439 -0.10332 D199 3.00600 0.00159 -0.00284 0.03308 0.03008 3.03609 D200 -2.78926 0.00084 -0.00401 0.04197 0.03817 -2.75110 D201 -1.51339 -0.00086 -0.00102 -0.00666 -0.00754 -1.52093 D202 -1.83632 -0.00087 -0.00125 -0.00638 -0.00748 -1.84380 D203 -2.19931 -0.00080 -0.00204 0.00001 -0.00191 -2.20122 D204 1.07674 0.00093 0.00283 0.00137 0.00437 1.08112 D205 0.75381 0.00092 0.00260 0.00165 0.00444 0.75825 D206 0.39083 0.00099 0.00181 0.00804 0.01001 0.40083 D207 0.82522 0.00246 -0.00221 0.07448 0.07227 0.89749 D208 2.89569 0.00176 -0.00248 0.07114 0.06863 2.96432 D209 -1.32435 0.00139 -0.00351 0.07484 0.07136 -1.25299 Item Value Threshold Converged? Maximum Force 0.009748 0.000450 NO RMS Force 0.001546 0.000300 NO Maximum Displacement 1.097959 0.001800 NO RMS Displacement 0.247868 0.001200 NO Predicted change in Energy=-4.995836D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 00:34:49 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.729718 0.028401 1.631715 2 6 0 -3.366662 -1.363050 -0.250850 3 6 0 -4.489387 -0.583042 -0.971677 4 6 0 -4.528861 0.891679 -0.561486 5 6 0 -4.235574 1.032103 0.910891 6 1 0 -5.422753 -1.050458 -0.632709 7 1 0 -3.738679 1.404704 -1.113353 8 1 0 -4.388614 2.000676 1.372248 9 1 0 -3.437235 -2.422969 -0.469124 10 8 0 -3.492929 -1.243700 1.166511 11 8 0 -2.046595 -0.888411 -0.529250 12 8 0 -4.413347 -0.768505 -2.370946 13 1 0 -4.034629 0.031744 -2.781176 14 8 0 -5.710682 1.557333 -0.971556 15 1 0 -6.480792 1.121357 -0.563405 16 6 0 -3.182249 0.206375 3.025104 17 8 0 -3.763852 -0.399052 4.045742 18 8 0 -2.177615 0.885546 3.170312 19 6 0 -4.959535 -1.194067 3.836247 20 1 0 -5.734425 -0.596814 3.349026 21 1 0 -4.726363 -2.077289 3.238450 22 1 0 -5.289761 -1.489427 4.830212 23 6 0 -0.367178 -0.329079 -2.079526 24 6 0 0.924849 -0.958909 -0.108258 25 6 0 0.948796 -2.328616 -0.801073 26 6 0 -0.488782 -2.699617 -1.243711 27 6 0 -1.317124 -1.445691 -1.649618 28 1 0 0.212773 -0.672750 -2.940552 29 1 0 1.277192 -3.073037 -0.069310 30 1 0 -0.378414 -3.326741 -2.125982 31 1 0 -1.994027 -1.676749 -2.463882 32 1 0 0.206964 -1.016917 0.720663 33 8 0 0.510380 0.063518 -1.023244 34 8 0 2.109981 -0.547987 0.519375 35 8 0 1.768741 -2.331356 -1.952122 36 1 0 2.694125 -2.469784 -1.653275 37 8 0 -1.169897 -3.486844 -0.279798 38 1 0 -1.177187 -3.010755 0.569827 39 6 0 -1.187199 0.861190 -2.554045 40 8 0 -0.971082 1.989886 -1.853489 41 8 0 -1.956648 0.780694 -3.485842 42 6 0 -1.592035 3.190409 -2.380627 43 1 0 -1.125013 4.017178 -1.846240 44 1 0 -1.405252 3.268438 -3.451260 45 1 0 -2.669706 3.171016 -2.206377 46 6 0 3.656305 1.319511 0.239355 47 6 0 5.146597 0.455697 1.868766 48 6 0 4.870134 -0.984910 1.410924 49 6 0 4.420956 -0.999973 -0.043686 50 6 0 3.212850 -0.079679 -0.254323 51 1 0 4.512565 1.618035 -0.363426 52 1 0 4.084515 -1.422041 2.029021 53 1 0 5.245775 -0.620033 -0.655878 54 1 0 2.956166 -0.034643 -1.311745 55 1 0 5.281045 0.503974 2.954796 56 8 0 4.035507 1.284348 1.611079 57 8 0 6.283511 0.943764 1.193596 58 1 0 6.935245 0.215501 1.177221 59 8 0 6.076072 -1.761805 1.448991 60 1 0 6.197471 -2.133640 2.339840 61 8 0 4.085627 -2.321567 -0.450069 62 1 0 4.860591 -2.887320 -0.274244 63 6 0 2.549718 2.366832 0.154208 64 8 0 2.618914 3.316279 -0.783430 65 8 0 1.613179 2.351251 0.923800 66 6 0 3.755902 3.486439 -1.656770 67 1 0 4.034458 2.550867 -2.147903 68 1 0 3.436095 4.203909 -2.411651 69 1 0 4.604954 3.891032 -1.099509 70 19 0 -0.903760 1.853293 0.845200 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1365487 0.0581047 0.0567869 Leave Link 202 at Fri Oct 17 00:34:49 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5989.9608145657 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 00:34:49 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 1.05D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 634 635 635 635 638 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 00:34:50 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 00:34:51 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.014893 0.013547 -0.036394 Rot= 0.999998 -0.000801 -0.000409 -0.001650 Ang= -0.22 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81291650124 Leave Link 401 at Fri Oct 17 00:35:03 2014, MaxMem= 1048576000 cpu: 96.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.85273864846 DIIS: error= 5.60D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.85273864846 IErMin= 1 ErrMin= 5.60D-03 ErrMax= 5.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-02 BMatP= 7.54D-02 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.60D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.886 Goal= None Shift= 0.000 GapD= 0.886 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.10D-04 MaxDP=2.47D-02 OVMax= 4.25D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.10D-04 CP: 9.99D-01 E= -2771.98617870592 Delta-E= -0.133440057458 Rises=F Damp=F DIIS: error= 1.61D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.98617870592 IErMin= 2 ErrMin= 1.61D-03 ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-03 BMatP= 7.54D-02 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 Coeff-Com: -0.836D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.823D-02 0.101D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.21D-04 MaxDP=1.47D-02 DE=-1.33D-01 OVMax= 2.73D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.20D-04 CP: 9.97D-01 1.02D+00 E= -2771.98172286851 Delta-E= 0.004455837410 Rises=F Damp=F DIIS: error= 2.55D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.98617870592 IErMin= 2 ErrMin= 1.61D-03 ErrMax= 2.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-02 BMatP= 3.36D-03 IDIUse=3 WtCom= 1.65D-01 WtEn= 8.35D-01 Coeff-Com: -0.482D-01 0.676D+00 0.372D+00 Coeff-En: 0.000D+00 0.690D+00 0.310D+00 Coeff: -0.797D-02 0.687D+00 0.320D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=9.86D-03 DE= 4.46D-03 OVMax= 1.73D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.02D-05 CP: 9.98D-01 1.05D+00 4.86D-01 E= -2771.98953306931 Delta-E= -0.007810200799 Rises=F Damp=F DIIS: error= 3.97D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.98953306931 IErMin= 4 ErrMin= 3.97D-04 ErrMax= 3.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-04 BMatP= 3.36D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.97D-03 Coeff-Com: -0.235D-01 0.276D+00 0.124D+00 0.624D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.234D-01 0.275D+00 0.123D+00 0.626D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=1.76D-03 DE=-7.81D-03 OVMax= 2.40D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.92D-05 CP: 9.98D-01 1.06D+00 4.47D-01 7.86D-01 E= -2771.98959601771 Delta-E= -0.000062948398 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.98959601771 IErMin= 5 ErrMin= 1.87D-04 ErrMax= 1.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-05 BMatP= 1.16D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 Coeff-Com: -0.651D-02 0.593D-01 0.138D-01 0.415D+00 0.519D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.267D+00 0.733D+00 Coeff: -0.650D-02 0.592D-01 0.137D-01 0.414D+00 0.519D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=9.28D-06 MaxDP=8.19D-04 DE=-6.29D-05 OVMax= 1.41D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.00D-06 CP: 9.98D-01 1.07D+00 4.50D-01 8.74D-01 6.82D-01 E= -2771.98963167211 Delta-E= -0.000035654401 Rises=F Damp=F DIIS: error= 2.55D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.98963167211 IErMin= 6 ErrMin= 2.55D-05 ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-06 BMatP= 4.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-02 0.324D-02-0.397D-02 0.139D+00 0.242D+00 0.620D+00 Coeff: -0.100D-02 0.324D-02-0.397D-02 0.139D+00 0.242D+00 0.620D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=2.48D-04 DE=-3.57D-05 OVMax= 5.19D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.16D-06 CP: 9.98D-01 1.07D+00 4.51D-01 8.96D-01 7.14D-01 CP: 7.72D-01 E= -2771.98963292599 Delta-E= -0.000001253882 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.98963292599 IErMin= 7 ErrMin= 1.55D-05 ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-07 BMatP= 1.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-03-0.642D-02-0.435D-02 0.311D-01 0.828D-01 0.391D+00 Coeff-Com: 0.505D+00 Coeff: 0.255D-03-0.642D-02-0.435D-02 0.311D-01 0.828D-01 0.391D+00 Coeff: 0.505D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=1.46D-04 DE=-1.25D-06 OVMax= 2.91D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.02D-07 CP: 9.98D-01 1.07D+00 4.52D-01 9.00D-01 7.26D-01 CP: 8.19D-01 5.54D-01 E= -2771.98963339705 Delta-E= -0.000000471064 Rises=F Damp=F DIIS: error= 4.79D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.98963339705 IErMin= 8 ErrMin= 4.79D-06 ErrMax= 4.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-08 BMatP= 5.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-03-0.418D-02-0.196D-02 0.563D-03 0.177D-01 0.144D+00 Coeff-Com: 0.287D+00 0.556D+00 Coeff: 0.272D-03-0.418D-02-0.196D-02 0.563D-03 0.177D-01 0.144D+00 Coeff: 0.287D+00 0.556D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.25D-07 MaxDP=4.06D-05 DE=-4.71D-07 OVMax= 8.06D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.82D-07 CP: 9.98D-01 1.07D+00 4.52D-01 9.00D-01 7.29D-01 CP: 8.34D-01 6.47D-01 7.35D-01 E= -2771.98963344311 Delta-E= -0.000000046055 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.98963344311 IErMin= 9 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-09 BMatP= 5.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-03-0.146D-02-0.478D-03-0.394D-02-0.156D-02 0.257D-01 Coeff-Com: 0.878D-01 0.305D+00 0.589D+00 Coeff: 0.116D-03-0.146D-02-0.478D-03-0.394D-02-0.156D-02 0.257D-01 Coeff: 0.878D-01 0.305D+00 0.589D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=1.19D-05 DE=-4.61D-08 OVMax= 1.35D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.91D-08 CP: 9.98D-01 1.07D+00 4.52D-01 9.00D-01 7.30D-01 CP: 8.40D-01 6.60D-01 8.02D-01 8.14D-01 E= -2771.98963344819 Delta-E= -0.000000005080 Rises=F Damp=F DIIS: error= 6.96D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.98963344819 IErMin=10 ErrMin= 6.96D-07 ErrMax= 6.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-10 BMatP= 6.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-04-0.168D-03 0.406D-04-0.231D-02-0.358D-02-0.705D-02 Coeff-Com: 0.630D-02 0.946D-01 0.335D+00 0.577D+00 Coeff: 0.235D-04-0.168D-03 0.406D-04-0.231D-02-0.358D-02-0.705D-02 Coeff: 0.630D-02 0.946D-01 0.335D+00 0.577D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=5.74D-08 MaxDP=6.42D-06 DE=-5.08D-09 OVMax= 8.31D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.98D-08 CP: 9.98D-01 1.07D+00 4.52D-01 9.00D-01 7.30D-01 CP: 8.41D-01 6.63D-01 8.24D-01 8.78D-01 7.07D-01 E= -2771.98963344860 Delta-E= -0.000000000415 Rises=F Damp=F DIIS: error= 4.58D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.98963344860 IErMin=11 ErrMin= 4.58D-07 ErrMax= 4.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 9.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-05 0.105D-03 0.931D-04-0.877D-03-0.202D-02-0.813D-02 Coeff-Com: -0.887D-02 0.169D-01 0.129D+00 0.374D+00 0.499D+00 Coeff: -0.151D-05 0.105D-03 0.931D-04-0.877D-03-0.202D-02-0.813D-02 Coeff: -0.887D-02 0.169D-01 0.129D+00 0.374D+00 0.499D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=2.07D-06 DE=-4.15D-10 OVMax= 4.32D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 9.98D-01 1.07D+00 4.52D-01 9.00D-01 7.31D-01 CP: 8.41D-01 6.64D-01 8.31D-01 8.91D-01 7.61D-01 CP: 6.33D-01 E= -2771.98963344868 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.98963344868 IErMin=12 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-11 BMatP= 2.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-05 0.881D-04 0.525D-04-0.246D-03-0.799D-03-0.416D-02 Coeff-Com: -0.638D-02-0.186D-02 0.357D-01 0.156D+00 0.305D+00 0.517D+00 Coeff: -0.403D-05 0.881D-04 0.525D-04-0.246D-03-0.799D-03-0.416D-02 Coeff: -0.638D-02-0.186D-02 0.357D-01 0.156D+00 0.305D+00 0.517D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=7.96D-09 MaxDP=7.08D-07 DE=-8.00D-11 OVMax= 1.31D-06 SCF Done: E(RB3LYP) = -2771.98963345 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0071 KE= 2.752342123361D+03 PE=-1.845920327874D+04 EE= 6.944910707360D+03 Leave Link 502 at Fri Oct 17 00:38:34 2014, MaxMem= 1048576000 cpu: 1683.0 (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 Fri Oct 17 00:38:35 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 00:38:35 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 Fri Oct 17 00:39:29 2014, MaxMem= 1048576000 cpu: 433.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.29791996D-01 7.31910527D-01 6.80916688D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000681034 -0.003616351 0.000154644 2 6 0.004609719 0.004411888 -0.000735653 3 6 0.000585766 -0.001399599 -0.003184759 4 6 -0.003555125 -0.001674627 0.003838586 5 6 -0.000715999 0.001388663 -0.003189721 6 1 -0.001774022 -0.001079890 0.000315399 7 1 0.003207765 0.003334526 -0.002764699 8 1 -0.000186286 0.002090132 0.000723792 9 1 0.000274723 -0.004057825 -0.001179873 10 8 -0.001593969 -0.000665012 -0.000522679 11 8 -0.004336647 0.002291240 -0.002430460 12 8 0.002285176 0.001576467 0.002089677 13 1 -0.000077945 -0.004448991 0.000018974 14 8 -0.000338849 -0.000904277 0.000502386 15 1 0.002789292 0.000718304 -0.000771813 16 6 0.002971508 0.001516296 -0.002619989 17 8 -0.000911043 -0.001984882 0.002868410 18 8 -0.002180799 0.000017757 0.001718004 19 6 0.000209664 0.000024649 -0.000266800 20 1 0.000061979 0.000172578 0.000157580 21 1 0.000192622 0.000272446 0.000316380 22 1 0.000741331 0.000668481 0.000789930 23 6 0.000366350 0.001434022 -0.000216721 24 6 0.002417010 -0.001954542 -0.001873441 25 6 0.000422346 -0.000089107 -0.000273601 26 6 -0.001256559 0.001522373 0.005401004 27 6 0.002559809 -0.001154630 0.005895738 28 1 0.001837230 -0.001801985 -0.001482390 29 1 0.000946969 -0.001648840 0.001020043 30 1 0.000054661 -0.002549685 -0.001868620 31 1 -0.004948719 -0.000522732 -0.002625107 32 1 -0.000278746 0.000585606 0.001591829 33 8 -0.002102657 0.003053858 0.003327343 34 8 -0.002476299 0.000838502 -0.000721290 35 8 0.003698942 0.001097279 -0.000284850 36 1 -0.002465928 0.000473301 0.000283937 37 8 -0.000660493 0.000760009 0.001111068 38 1 -0.000720595 0.000138726 -0.003211099 39 6 0.000686954 -0.000371908 -0.003327035 40 8 -0.000069249 0.004649616 -0.001287479 41 8 -0.001166136 0.001066327 0.000837807 42 6 -0.000730427 0.000363263 -0.001381699 43 1 0.000137436 0.000326454 0.000119229 44 1 0.000329856 0.000117320 -0.000740767 45 1 -0.000927519 0.000153930 0.000057690 46 6 0.000621760 0.000074872 0.001671843 47 6 0.002320769 -0.000705202 -0.001616569 48 6 0.000292363 -0.001294096 0.001137144 49 6 -0.001445133 -0.002762225 -0.001142148 50 6 0.000694821 -0.001111942 0.001121382 51 1 0.002787215 -0.000243690 0.000190147 52 1 -0.001349116 -0.002425707 0.001639361 53 1 0.001597972 0.000674429 -0.001727484 54 1 -0.001422240 -0.000642770 -0.002997752 55 1 -0.000358074 0.000872027 0.001748235 56 8 0.002493865 -0.001325651 0.000575196 57 8 0.001309202 0.002973048 0.000270940 58 1 -0.002900179 0.001368933 -0.000074981 59 8 -0.000244189 -0.001167974 0.002308609 60 1 -0.000902375 0.001319413 -0.002051764 61 8 0.001337035 -0.002802637 -0.001627770 62 1 -0.002139639 0.002355589 0.000267823 63 6 0.005603948 -0.002736036 0.002114212 64 8 -0.003185708 0.001672710 -0.003077772 65 8 -0.004779300 0.003457170 -0.000328195 66 6 0.000125140 -0.000567366 -0.000132230 67 1 -0.000605094 0.000709541 -0.001058916 68 1 -0.000552740 0.000693895 0.000593637 69 1 0.000091142 -0.000308079 0.000173869 70 19 0.002014421 -0.003217384 0.005844281 ------------------------------------------------------------------- Cartesian Forces: Max 0.005895738 RMS 0.001984742 Leave Link 716 at Fri Oct 17 00:39:29 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 0.007776042 RMS 0.001827605 Search for a local minimum. Step number 9 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18276D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -8.07D-04 DEPred=-5.00D-03 R= 1.62D-01 Trust test= 1.62D-01 RLast= 5.08D-01 DXMaxT set to 7.14D-01 ITU= 0 1 0 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00391 0.00490 0.00503 0.00552 Eigenvalues --- 0.00625 0.00668 0.00698 0.00946 0.01044 Eigenvalues --- 0.01093 0.01138 0.01262 0.01276 0.01374 Eigenvalues --- 0.01495 0.01520 0.01529 0.01543 0.01545 Eigenvalues --- 0.01596 0.01630 0.01660 0.01683 0.01685 Eigenvalues --- 0.01758 0.01918 0.02060 0.02153 0.02245 Eigenvalues --- 0.02305 0.02344 0.02456 0.02813 0.02949 Eigenvalues --- 0.03005 0.03163 0.03281 0.03604 0.03687 Eigenvalues --- 0.03704 0.03893 0.04087 0.04288 0.04309 Eigenvalues --- 0.04542 0.04631 0.04753 0.04777 0.04846 Eigenvalues --- 0.04974 0.05006 0.05134 0.05174 0.05243 Eigenvalues --- 0.05345 0.05500 0.05721 0.05772 0.05941 Eigenvalues --- 0.06257 0.06318 0.06388 0.06570 0.06630 Eigenvalues --- 0.06812 0.07019 0.07024 0.07035 0.07140 Eigenvalues --- 0.07280 0.07720 0.07865 0.08035 0.08474 Eigenvalues --- 0.08756 0.09279 0.09416 0.09987 0.10139 Eigenvalues --- 0.10278 0.10297 0.10489 0.10783 0.10812 Eigenvalues --- 0.10913 0.11758 0.12099 0.13276 0.13846 Eigenvalues --- 0.14349 0.14741 0.14842 0.15356 0.15829 Eigenvalues --- 0.15913 0.15957 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16115 0.16140 0.16200 0.16348 0.16669 Eigenvalues --- 0.17220 0.17352 0.17866 0.18064 0.18551 Eigenvalues --- 0.18899 0.19118 0.19503 0.20062 0.20260 Eigenvalues --- 0.20729 0.21276 0.21702 0.22186 0.22517 Eigenvalues --- 0.23207 0.23880 0.24083 0.24625 0.24885 Eigenvalues --- 0.24909 0.25173 0.25476 0.25969 0.26443 Eigenvalues --- 0.26538 0.26642 0.26751 0.26993 0.27483 Eigenvalues --- 0.28003 0.29041 0.29581 0.30713 0.31197 Eigenvalues --- 0.31408 0.31501 0.31606 0.31685 0.31770 Eigenvalues --- 0.31796 0.31814 0.31837 0.31853 0.32038 Eigenvalues --- 0.32087 0.32276 0.32853 0.33378 0.33843 Eigenvalues --- 0.33992 0.34049 0.34078 0.34206 0.34234 Eigenvalues --- 0.34277 0.34403 0.34493 0.34608 0.35197 Eigenvalues --- 0.37604 0.39657 0.40074 0.40510 0.41251 Eigenvalues --- 0.41706 0.42593 0.43446 0.43533 0.43646 Eigenvalues --- 0.43703 0.43841 0.44529 0.44835 0.45231 Eigenvalues --- 0.45443 0.45618 0.46150 0.46732 0.47178 Eigenvalues --- 0.54141 0.54644 0.55462 0.56527 0.57530 Eigenvalues --- 0.57657 0.57743 0.57859 0.58217 0.58345 Eigenvalues --- 0.77592 0.97972 0.99728 2.13555 RFO step: Lambda=-5.16864779D-03 EMin= 3.01091639D-03 Quartic linear search produced a step of -0.45058. Iteration 1 RMS(Cart)= 0.16537020 RMS(Int)= 0.00426211 Iteration 2 RMS(Cart)= 0.01366398 RMS(Int)= 0.00012744 Iteration 3 RMS(Cart)= 0.00007633 RMS(Int)= 0.00012523 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012523 ITry= 1 IFail=0 DXMaxC= 6.91D-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 2.52326 0.00433 0.00289 -0.00009 0.00280 2.52606 R2 2.59844 0.00080 0.00104 0.00211 0.00312 2.60156 R3 2.84900 0.00323 0.00614 -0.00262 0.00352 2.85252 R4 2.92054 -0.00428 -0.00343 0.00127 -0.00216 2.91838 R5 2.04933 0.00419 0.00554 0.00148 0.00702 2.05635 R6 2.69847 0.00038 -0.00202 -0.00134 -0.00339 2.69509 R7 2.70261 -0.00584 -0.00174 -0.00393 -0.00567 2.69695 R8 2.89358 0.00137 0.00391 -0.00045 0.00349 2.89706 R9 2.07401 0.00207 0.00364 -0.00012 0.00352 2.07753 R10 2.67123 -0.00160 -0.00330 0.00230 -0.00100 2.67023 R11 2.84943 -0.00017 -0.00055 0.00181 0.00128 2.85071 R12 2.06330 0.00528 0.00736 -0.00251 0.00485 2.06815 R13 2.67779 -0.00205 -0.00295 0.00027 -0.00269 2.67510 R14 2.04790 0.00220 0.00286 0.00043 0.00329 2.05118 R15 2.73711 -0.00521 0.00043 -0.00618 -0.00575 2.73136 R16 1.84392 -0.00369 -0.00304 -0.00109 -0.00413 1.83980 R17 1.84162 -0.00285 -0.00285 -0.00098 -0.00383 1.83779 R18 2.49738 0.00325 0.00025 0.00231 0.00255 2.49993 R19 2.30798 -0.00158 0.00026 -0.00034 -0.00008 2.30790 R20 2.74212 -0.00177 -0.00201 -0.00077 -0.00278 2.73934 R21 2.06538 -0.00002 -0.00024 0.00017 -0.00006 2.06532 R22 2.06302 -0.00035 -0.00012 -0.00055 -0.00067 2.06235 R23 2.05646 0.00032 0.00052 -0.00002 0.00049 2.05696 R24 2.88704 0.00335 0.00947 -0.00447 0.00501 2.89205 R25 2.06648 0.00271 0.00433 -0.00006 0.00427 2.07075 R26 2.69905 0.00101 0.00081 0.00093 0.00205 2.70110 R27 2.87483 0.00273 0.01039 -0.00757 0.00290 2.87773 R28 2.90100 -0.00132 -0.00107 -0.00005 -0.00112 2.89988 R29 2.07512 0.00135 0.00376 -0.00085 0.00291 2.07803 R30 2.70854 0.00138 0.00097 0.00004 0.00114 2.70968 R31 2.65055 -0.00435 -0.00320 -0.00216 -0.00509 2.64546 R32 2.92767 0.00008 0.00049 -0.00102 -0.00057 2.92710 R33 2.06792 0.00209 0.00485 -0.00242 0.00243 2.07035 R34 2.67063 0.00071 -0.00251 0.00530 0.00279 2.67342 R35 2.94169 -0.00043 0.00146 -0.00173 -0.00030 2.94139 R36 2.05613 0.00299 0.00566 -0.00105 0.00461 2.06074 R37 2.68100 -0.00126 -0.00133 -0.00268 -0.00400 2.67699 R38 2.04808 0.00517 0.00726 -0.00110 0.00617 2.05424 R39 2.69526 0.00025 0.00114 -0.00060 0.00061 2.69587 R40 1.85618 -0.00230 -0.00177 -0.00211 -0.00387 1.85230 R41 1.84050 -0.00273 -0.00268 -0.00097 -0.00364 1.83685 R42 2.54338 0.00355 0.00268 0.00239 0.00514 2.54852 R43 2.28866 0.00003 0.00013 0.00068 0.00081 2.28947 R44 6.71304 0.00122 -0.00618 0.04065 0.03408 6.74713 R45 2.74154 -0.00098 -0.00019 0.00206 0.00189 2.74344 R46 5.10790 0.00203 -0.01841 0.08468 0.06646 5.17436 R47 2.05904 0.00036 0.00068 -0.00014 0.00054 2.05959 R48 2.05905 0.00079 0.00182 -0.00099 0.00083 2.05988 R49 2.06328 0.00092 0.00106 0.00002 0.00108 2.06436 R50 6.72582 0.00362 -0.02786 0.12663 0.09875 6.82458 R51 2.92639 0.00157 0.00551 -0.00627 -0.00057 2.92582 R52 2.05767 0.00202 0.00611 -0.00510 0.00102 2.05869 R53 2.69023 0.00079 0.00247 -0.00104 0.00144 2.69166 R54 2.88372 0.00390 0.00485 0.00184 0.00662 2.89033 R55 2.90391 0.00423 0.00561 0.00364 0.00926 2.91317 R56 2.06998 0.00173 0.00332 -0.00068 0.00264 2.07262 R57 2.66417 -0.00162 -0.00393 0.00206 -0.00193 2.66224 R58 2.66353 0.00013 0.00138 -0.00337 -0.00199 2.66155 R59 2.87703 0.00315 0.00589 -0.00014 0.00574 2.88277 R60 2.06173 0.00287 0.00448 0.00006 0.00454 2.06626 R61 2.71181 -0.00104 0.00038 -0.00347 -0.00309 2.70871 R62 2.89741 0.00050 0.00307 -0.00368 -0.00054 2.89686 R63 2.06963 0.00240 0.00424 -0.00007 0.00417 2.07379 R64 2.68860 0.00099 0.00036 -0.00066 -0.00030 2.68830 R65 2.05803 0.00322 0.00499 0.00025 0.00523 2.06326 R66 1.84710 -0.00295 -0.00224 -0.00223 -0.00448 1.84262 R67 1.83859 -0.00250 -0.00283 -0.00072 -0.00355 1.83504 R68 1.84339 -0.00302 -0.00316 -0.00053 -0.00370 1.83969 R69 2.52503 0.00382 -0.00161 0.00820 0.00659 2.53162 R70 2.29087 0.00262 0.00333 -0.00214 0.00165 2.29253 R71 6.72586 0.00066 0.00776 -0.01552 -0.00839 6.71747 R72 2.72829 -0.00042 -0.00155 0.00040 -0.00115 2.72714 R73 4.85079 -0.00085 -0.00210 0.01872 0.01706 4.86785 R74 2.06500 -0.00029 0.00008 -0.00092 -0.00083 2.06416 R75 2.05875 0.00021 0.00042 -0.00027 0.00015 2.05890 R76 2.06588 0.00004 -0.00032 0.00073 0.00040 2.06628 A1 2.18710 -0.00063 0.00111 -0.00590 -0.00469 2.18241 A2 2.15050 -0.00192 -0.00187 0.00161 -0.00014 2.15035 A3 1.93838 0.00240 -0.00167 0.00584 0.00428 1.94266 A4 1.93064 -0.00175 -0.00787 0.01084 0.00300 1.93364 A5 1.93534 0.00294 0.00315 -0.00398 -0.00090 1.93444 A6 1.99571 -0.00320 -0.00611 0.01267 0.00661 2.00232 A7 1.85013 0.00007 0.00714 -0.00732 -0.00019 1.84994 A8 1.92330 0.00207 0.00457 -0.01127 -0.00662 1.91668 A9 1.82048 0.00027 0.00065 -0.00343 -0.00275 1.81772 A10 1.96045 -0.00057 -0.00519 -0.00374 -0.00889 1.95156 A11 1.83258 0.00102 0.00362 -0.00108 0.00250 1.83509 A12 1.93521 -0.00385 -0.00845 0.00666 -0.00180 1.93341 A13 1.88127 0.00022 0.00482 -0.00376 0.00106 1.88233 A14 1.97461 0.00357 0.00682 0.00147 0.00835 1.98296 A15 1.87088 -0.00044 -0.00128 0.00003 -0.00121 1.86967 A16 1.92438 0.00004 -0.00270 0.00302 0.00039 1.92477 A17 1.87389 0.00065 0.00139 0.00388 0.00526 1.87915 A18 1.97839 -0.00033 0.00088 -0.00116 -0.00032 1.97807 A19 1.88496 -0.00076 -0.00063 -0.00066 -0.00132 1.88365 A20 1.98346 0.00089 0.00136 -0.00062 0.00072 1.98418 A21 1.80965 -0.00056 -0.00016 -0.00462 -0.00476 1.80489 A22 2.13037 -0.00021 -0.00085 0.00181 0.00098 2.13135 A23 2.08923 0.00029 -0.00003 0.00062 0.00056 2.08979 A24 2.06176 -0.00014 0.00088 -0.00296 -0.00211 2.05965 A25 2.01347 -0.00151 -0.00063 -0.00653 -0.00721 2.00626 A26 2.08030 -0.00778 -0.00453 -0.01613 -0.02066 2.05964 A27 1.90651 0.00347 0.00240 0.00401 0.00642 1.91293 A28 1.90468 -0.00163 -0.00369 -0.00011 -0.00380 1.90087 A29 2.09427 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0.00430 -0.00964 -0.00555 -0.83085 D128 1.27859 0.00011 0.00598 -0.00830 -0.00244 1.27614 D129 -2.61415 -0.00013 0.00975 -0.01719 -0.00733 -2.62149 D130 -1.09909 -0.00092 0.00742 -0.03118 -0.02382 -1.12292 D131 -0.96396 0.00088 0.00906 -0.01600 -0.00700 -0.97096 D132 -0.72962 -0.00009 -0.00078 0.00798 0.00737 -0.72225 D133 0.78544 -0.00088 -0.00311 -0.00601 -0.00912 0.77632 D134 0.92057 0.00092 -0.00146 0.00917 0.00770 0.92827 D135 1.73032 -0.00002 0.00706 -0.01260 -0.00542 1.72490 D136 -3.03780 -0.00081 0.00473 -0.02659 -0.02191 -3.05971 D137 -2.90267 0.00099 0.00637 -0.01141 -0.00509 -2.90776 D138 3.11609 -0.00082 0.01329 -0.03214 -0.01878 3.09731 D139 1.04658 -0.00069 0.01055 -0.02666 -0.01609 1.03049 D140 -1.02776 -0.00072 0.01158 -0.03102 -0.01942 -1.04717 D141 1.03145 -0.00006 0.01228 -0.02447 -0.01210 1.01935 D142 -1.03807 0.00007 0.00954 -0.01899 -0.00941 -1.04748 D143 -3.11240 0.00004 0.01057 -0.02335 -0.01274 -3.12514 D144 -1.03354 0.00009 0.01658 -0.02501 -0.00829 -1.04183 D145 -3.10305 0.00022 0.01384 -0.01952 -0.00560 -3.10865 D146 1.10580 0.00019 0.01487 -0.02388 -0.00893 1.09687 D147 1.09447 0.00087 -0.00245 0.01248 0.01001 1.10448 D148 -0.96850 0.00052 0.00021 0.00960 0.00977 -0.95872 D149 -3.04186 -0.00097 -0.00198 -0.00459 -0.00658 -3.04844 D150 -1.87502 -0.00033 -0.01248 0.03378 0.02154 -1.85348 D151 1.26880 -0.00079 -0.02374 0.03466 0.01086 1.27966 D152 0.66744 -0.00181 -0.01971 0.00726 -0.01227 0.65518 D153 0.22593 0.00053 -0.01386 0.04292 0.02921 0.25515 D154 -2.91344 0.00007 -0.02511 0.04380 0.01853 -2.89490 D155 2.76839 -0.00096 -0.02108 0.01640 -0.00459 2.76380 D156 2.28467 0.00078 -0.01330 0.04816 0.03510 2.31976 D157 -0.85470 0.00033 -0.02456 0.04903 0.02442 -0.83028 D158 -1.45606 -0.00070 -0.02053 0.02164 0.00129 -1.45477 D159 2.95013 -0.00036 0.00644 -0.01171 -0.00528 2.94485 D160 0.85575 -0.00071 0.00236 -0.00820 -0.00587 0.84988 D161 -1.30407 -0.00017 0.00513 -0.00763 -0.00253 -1.30660 D162 0.92966 0.00030 0.00813 -0.01088 -0.00276 0.92690 D163 -1.16473 -0.00006 0.00405 -0.00737 -0.00334 -1.16807 D164 2.95864 0.00048 0.00682 -0.00680 0.00000 2.95864 D165 -1.18958 0.00136 0.00996 -0.00435 0.00562 -1.18396 D166 2.99922 0.00101 0.00588 -0.00084 0.00504 3.00426 D167 0.83941 0.00154 0.00865 -0.00027 0.00838 0.84779 D168 -1.01230 -0.00131 -0.00532 -0.00309 -0.00839 -1.02069 D169 -3.10138 -0.00025 -0.00254 -0.00758 -0.01010 -3.11148 D170 1.09590 0.00206 0.00054 -0.00085 -0.00035 1.09554 D171 -0.72458 -0.00007 -0.00394 0.01809 0.01413 -0.71045 D172 1.41770 0.00171 -0.00053 0.02761 0.02707 1.44477 D173 -2.85039 -0.00035 -0.00275 0.01628 0.01356 -2.83683 D174 -0.95735 0.00094 -0.00403 0.01446 0.01034 -0.94702 D175 1.10435 0.00043 -0.00557 0.01469 0.00906 1.11341 D176 -3.08016 0.00057 -0.00762 0.02190 0.01423 -3.06593 D177 1.14436 0.00107 0.00109 0.00943 0.01047 1.15483 D178 -3.07713 0.00056 -0.00045 0.00966 0.00919 -3.06793 D179 -0.97845 0.00070 -0.00250 0.01687 0.01436 -0.96408 D180 -3.03855 0.00035 -0.00177 0.00754 0.00572 -3.03283 D181 -0.97685 -0.00017 -0.00331 0.00777 0.00445 -0.97240 D182 1.12183 -0.00003 -0.00537 0.01498 0.00961 1.13145 D183 1.50952 -0.00011 0.00356 -0.00519 -0.00162 1.50790 D184 -2.69348 0.00001 0.00086 -0.00056 0.00028 -2.69320 D185 -0.62736 0.00000 0.00190 -0.00288 -0.00098 -0.62834 D186 -1.08844 0.00079 -0.01221 0.02205 0.00970 -1.07874 D187 0.98636 -0.00054 -0.00514 0.00618 0.00105 0.98741 D188 3.05769 0.00065 -0.00749 0.01950 0.01199 3.06968 D189 3.13302 0.00075 -0.01097 0.02003 0.00894 -3.14122 D190 -1.07537 -0.00059 -0.00389 0.00417 0.00029 -1.07507 D191 0.99596 0.00060 -0.00625 0.01748 0.01123 1.00720 D192 1.04618 0.00114 -0.01081 0.02465 0.01373 1.05991 D193 3.12098 -0.00020 -0.00374 0.00878 0.00508 3.12606 D194 -1.09087 0.00100 -0.00609 0.02210 0.01602 -1.07485 D195 -0.96791 -0.00013 -0.00522 0.01903 0.01385 -0.95406 D196 -3.10647 0.00040 -0.00740 0.02473 0.01731 -3.08916 D197 1.11063 0.00068 -0.00717 0.02893 0.02175 1.13237 D198 -0.10332 0.00048 -0.02451 0.05508 0.03034 -0.07298 D199 3.03609 0.00094 -0.01356 0.05425 0.04071 3.07680 D200 -2.75110 0.00176 -0.01720 0.08134 0.06436 -2.68674 D201 -1.52093 -0.00109 0.00340 -0.01311 -0.00984 -1.53078 D202 -1.84380 -0.00211 0.00337 -0.01772 -0.01446 -1.85826 D203 -2.20122 -0.00144 0.00086 -0.00333 -0.00257 -2.20379 D204 1.08112 -0.00001 -0.00197 -0.02965 -0.03134 1.04978 D205 0.75825 -0.00103 -0.00200 -0.03427 -0.03596 0.72229 D206 0.40083 -0.00036 -0.00451 -0.01988 -0.02407 0.37677 D207 0.89749 0.00215 -0.03256 0.11820 0.08566 0.98316 D208 2.96432 0.00156 -0.03092 0.10996 0.07905 3.04337 D209 -1.25299 0.00087 -0.03215 0.10651 0.07431 -1.17868 Item Value Threshold Converged? Maximum Force 0.007776 0.000450 NO RMS Force 0.001828 0.000300 NO Maximum Displacement 0.690670 0.001800 NO RMS Displacement 0.174021 0.001200 NO Predicted change in Energy=-4.725644D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 00:39:29 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.894152 0.089157 1.523916 2 6 0 -3.340445 -1.405917 -0.220751 3 6 0 -4.499069 -0.800776 -1.043175 4 6 0 -4.676063 0.695918 -0.762378 5 6 0 -4.451232 0.983502 0.701321 6 1 0 -5.402481 -1.318866 -0.690940 7 1 0 -3.912010 1.233447 -1.332499 8 1 0 -4.691333 1.976338 1.068478 9 1 0 -3.291583 -2.484317 -0.357823 10 8 0 -3.545413 -1.196092 1.174937 11 8 0 -2.061152 -0.827230 -0.476331 12 8 0 -4.352690 -1.105875 -2.415079 13 1 0 -4.019890 -0.323809 -2.889917 14 8 0 -5.890828 1.220923 -1.265016 15 1 0 -6.633606 0.755870 -0.843362 16 6 0 -3.404854 0.433105 2.909858 17 8 0 -3.937645 -0.140354 3.976328 18 8 0 -2.494528 1.238702 3.027608 19 6 0 -5.041620 -1.069436 3.837159 20 1 0 -5.867819 -0.602680 3.294931 21 1 0 -4.711656 -1.975858 3.326700 22 1 0 -5.348127 -1.299263 4.856008 23 6 0 -0.329859 -0.222080 -1.958521 24 6 0 0.970496 -0.908130 -0.002977 25 6 0 0.966356 -2.270522 -0.709179 26 6 0 -0.478436 -2.615903 -1.147990 27 6 0 -1.284773 -1.354979 -1.575341 28 1 0 0.263751 -0.540520 -2.822802 29 1 0 1.289620 -3.028728 0.012568 30 1 0 -0.381362 -3.267239 -2.017194 31 1 0 -1.936395 -1.585804 -2.414270 32 1 0 0.289007 -0.969275 0.857868 33 8 0 0.531310 0.140463 -0.876846 34 8 0 2.183947 -0.515526 0.574231 35 8 0 1.793238 -2.274900 -1.857071 36 1 0 2.706366 -2.456457 -1.550443 37 8 0 -1.185658 -3.366497 -0.176798 38 1 0 -1.207957 -2.862506 0.654057 39 6 0 -1.143541 0.989643 -2.392875 40 8 0 -0.918976 2.101659 -1.663656 41 8 0 -1.942658 0.933954 -3.301792 42 6 0 -1.585371 3.304169 -2.130036 43 1 0 -1.120326 4.123777 -1.582472 44 1 0 -1.443333 3.427400 -3.203734 45 1 0 -2.654631 3.249476 -1.913111 46 6 0 3.767737 1.301886 0.253646 47 6 0 5.299741 0.338285 1.783154 48 6 0 4.959877 -1.083314 1.293225 49 6 0 4.436641 -1.038120 -0.139018 50 6 0 3.255389 -0.067941 -0.254528 51 1 0 4.611765 1.591427 -0.371332 52 1 0 4.193453 -1.521229 1.938510 53 1 0 5.242484 -0.667910 -0.785438 54 1 0 2.938987 0.009281 -1.296653 55 1 0 5.485665 0.351450 2.863982 56 8 0 4.202904 1.204556 1.606414 57 8 0 6.407880 0.837554 1.071513 58 1 0 7.035498 0.096592 0.982991 59 8 0 6.139488 -1.896302 1.246557 60 1 0 6.289340 -2.297099 2.118260 61 8 0 4.024351 -2.328445 -0.573562 62 1 0 4.777987 -2.930866 -0.443679 63 6 0 2.676923 2.373968 0.242200 64 8 0 2.690551 3.341170 -0.684661 65 8 0 1.777466 2.371553 1.056269 66 6 0 3.737897 3.510681 -1.662918 67 1 0 3.890569 2.610652 -2.262732 68 1 0 3.388118 4.312286 -2.312644 69 1 0 4.671109 3.811745 -1.179114 70 19 0 -0.740040 1.825933 1.054695 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1405833 0.0563030 0.0557051 Leave Link 202 at Fri Oct 17 00:39:29 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5976.2074880147 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 00:39:29 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= 668 RedAO= T EigKep= 1.07D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 646 646 649 649 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 00:39:31 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 00:39:31 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= 0.014698 0.019180 0.026062 Rot= 0.999997 0.000632 0.001420 0.001881 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81495839894 Leave Link 401 at Fri Oct 17 00:39:43 2014, MaxMem= 1048576000 cpu: 96.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.89491839090 DIIS: error= 4.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.89491839090 IErMin= 1 ErrMin= 4.44D-03 ErrMax= 4.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-02 BMatP= 5.29D-02 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.44D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 GapD= 0.900 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.96D-04 MaxDP=4.07D-02 OVMax= 4.24D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.95D-04 CP: 9.98D-01 E= -2771.99004585746 Delta-E= -0.095127466559 Rises=F Damp=F DIIS: error= 5.79D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99004585746 IErMin= 2 ErrMin= 5.79D-04 ErrMax= 5.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 5.29D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.79D-03 Coeff-Com: -0.447D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.444D-01 0.104D+01 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=1.41D-02 DE=-9.51D-02 OVMax= 2.12D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.44D-04 CP: 9.98D-01 1.04D+00 E= -2771.98918171416 Delta-E= 0.000864143301 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99004585746 IErMin= 2 ErrMin= 5.79D-04 ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-03 BMatP= 1.29D-03 IDIUse=3 WtCom= 2.33D-01 WtEn= 7.67D-01 Coeff-Com: -0.463D-01 0.656D+00 0.390D+00 Coeff-En: 0.000D+00 0.618D+00 0.382D+00 Coeff: -0.108D-01 0.627D+00 0.384D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=8.82D-05 MaxDP=1.11D-02 DE= 8.64D-04 OVMax= 2.06D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.68D-05 CP: 9.98D-01 1.06D+00 4.51D-01 E= -2771.99160959568 Delta-E= -0.002427881520 Rises=F Damp=F DIIS: error= 3.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99160959568 IErMin= 4 ErrMin= 3.00D-04 ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 1.29D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 Coeff-Com: -0.196D-01 0.225D+00 0.211D+00 0.584D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.196D-01 0.224D+00 0.211D+00 0.585D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=2.00D-03 DE=-2.43D-03 OVMax= 4.35D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.36D-05 CP: 9.98D-01 1.07D+00 4.92D-01 6.64D-01 E= -2771.99170248369 Delta-E= -0.000092888009 Rises=F Damp=F DIIS: error= 7.74D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99170248369 IErMin= 5 ErrMin= 7.74D-05 ErrMax= 7.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 1.20D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-02 0.508D-01 0.762D-01 0.343D+00 0.536D+00 Coeff: -0.557D-02 0.508D-01 0.762D-01 0.343D+00 0.536D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.75D-06 MaxDP=4.90D-04 DE=-9.29D-05 OVMax= 9.76D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.33D-06 CP: 9.98D-01 1.07D+00 4.93D-01 7.39D-01 6.79D-01 E= -2771.99171574816 Delta-E= -0.000013264469 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99171574816 IErMin= 6 ErrMin= 3.08D-05 ErrMax= 3.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.791D-03 0.179D-02 0.179D-01 0.116D+00 0.289D+00 0.576D+00 Coeff: -0.791D-03 0.179D-02 0.179D-01 0.116D+00 0.289D+00 0.576D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=1.89D-04 DE=-1.33D-05 OVMax= 2.77D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 9.98D-01 1.07D+00 4.97D-01 7.53D-01 7.16D-01 CP: 7.13D-01 E= -2771.99171677820 Delta-E= -0.000001030043 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99171677820 IErMin= 7 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-07 BMatP= 1.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-03-0.553D-02 0.169D-02 0.282D-01 0.112D+00 0.346D+00 Coeff-Com: 0.517D+00 Coeff: 0.198D-03-0.553D-02 0.169D-02 0.282D-01 0.112D+00 0.346D+00 Coeff: 0.517D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.26D-07 MaxDP=9.09D-05 DE=-1.03D-06 OVMax= 1.32D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.47D-07 CP: 9.98D-01 1.07D+00 4.98D-01 7.53D-01 7.32D-01 CP: 7.46D-01 6.11D-01 E= -2771.99171695756 Delta-E= -0.000000179361 Rises=F Damp=F DIIS: error= 4.72D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99171695756 IErMin= 8 ErrMin= 4.72D-06 ErrMax= 4.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-08 BMatP= 2.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-03-0.392D-02-0.126D-02 0.233D-02 0.332D-01 0.144D+00 Coeff-Com: 0.327D+00 0.499D+00 Coeff: 0.238D-03-0.392D-02-0.126D-02 0.233D-02 0.332D-01 0.144D+00 Coeff: 0.327D+00 0.499D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.02D-07 MaxDP=2.80D-05 DE=-1.79D-07 OVMax= 4.76D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.14D-07 CP: 9.98D-01 1.07D+00 4.98D-01 7.54D-01 7.34D-01 CP: 7.58D-01 6.80D-01 6.76D-01 E= -2771.99171698745 Delta-E= -0.000000029890 Rises=F Damp=F DIIS: error= 8.93D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99171698745 IErMin= 9 ErrMin= 8.93D-07 ErrMax= 8.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 3.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.937D-04-0.122D-02-0.827D-03-0.279D-02 0.119D-02 0.231D-01 Coeff-Com: 0.882D-01 0.253D+00 0.639D+00 Coeff: 0.937D-04-0.122D-02-0.827D-03-0.279D-02 0.119D-02 0.231D-01 Coeff: 0.882D-01 0.253D+00 0.639D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.40D-08 MaxDP=7.01D-06 DE=-2.99D-08 OVMax= 1.10D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.96D-08 CP: 9.98D-01 1.07D+00 4.98D-01 7.54D-01 7.35D-01 CP: 7.63D-01 6.94D-01 7.39D-01 8.05D-01 E= -2771.99171698935 Delta-E= -0.000000001897 Rises=F Damp=F DIIS: error= 3.22D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99171698935 IErMin=10 ErrMin= 3.22D-07 ErrMax= 3.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-10 BMatP= 2.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-04-0.688D-04-0.175D-03-0.140D-02-0.306D-02-0.622D-02 Coeff-Com: 0.131D-02 0.587D-01 0.293D+00 0.658D+00 Coeff: 0.126D-04-0.688D-04-0.175D-03-0.140D-02-0.306D-02-0.622D-02 Coeff: 0.131D-02 0.587D-01 0.293D+00 0.658D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.36D-08 MaxDP=2.62D-06 DE=-1.90D-09 OVMax= 4.55D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.38D-08 CP: 9.98D-01 1.07D+00 4.98D-01 7.54D-01 7.35D-01 CP: 7.63D-01 6.97D-01 7.58D-01 8.68D-01 7.90D-01 E= -2771.99171698986 Delta-E= -0.000000000511 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.99171698986 IErMin=11 ErrMin= 2.14D-07 ErrMax= 2.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-11 BMatP= 2.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.641D-06 0.703D-04-0.284D-04-0.583D-03-0.194D-02-0.590D-02 Coeff-Com: -0.732D-02 0.122D-01 0.118D+00 0.405D+00 0.480D+00 Coeff: -0.641D-06 0.703D-04-0.284D-04-0.583D-03-0.194D-02-0.590D-02 Coeff: -0.732D-02 0.122D-01 0.118D+00 0.405D+00 0.480D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=1.52D-06 DE=-5.11D-10 OVMax= 2.70D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.68D-09 CP: 9.98D-01 1.07D+00 4.98D-01 7.54D-01 7.35D-01 CP: 7.63D-01 6.98D-01 7.63D-01 8.81D-01 8.25D-01 CP: 6.57D-01 E= -2771.99171699009 Delta-E= -0.000000000227 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.99171699009 IErMin=12 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-12 BMatP= 6.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-05 0.631D-04 0.147D-04-0.139D-03-0.772D-03-0.298D-02 Coeff-Com: -0.534D-02-0.221D-02 0.269D-01 0.153D+00 0.303D+00 0.529D+00 Coeff: -0.297D-05 0.631D-04 0.147D-04-0.139D-03-0.772D-03-0.298D-02 Coeff: -0.534D-02-0.221D-02 0.269D-01 0.153D+00 0.303D+00 0.529D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.13D-09 MaxDP=5.28D-07 DE=-2.27D-10 OVMax= 9.86D-07 SCF Done: E(RB3LYP) = -2771.99171699 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0071 KE= 2.752361135057D+03 PE=-1.843194014340D+04 EE= 6.931379803339D+03 Leave Link 502 at Fri Oct 17 00:43:12 2014, MaxMem= 1048576000 cpu: 1662.5 (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 Fri Oct 17 00:43:12 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 00:43:12 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Fri Oct 17 00:44:06 2014, MaxMem= 1048576000 cpu: 430.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.16643501D-01 4.70365699D-01 7.75940597D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000375981 -0.001146617 0.000527851 2 6 -0.000531882 0.001053907 -0.000116827 3 6 0.001231344 0.000063404 -0.000501035 4 6 -0.001633963 -0.000487071 0.001587774 5 6 0.000076953 0.000670048 -0.000754942 6 1 -0.000503581 -0.000839762 -0.000194649 7 1 0.002351171 0.001702249 -0.001500904 8 1 0.000577436 0.000776420 -0.000048652 9 1 -0.000752937 -0.000698115 -0.000839223 10 8 -0.001117655 -0.001600901 0.000242647 11 8 -0.000856595 0.002880471 -0.003273236 12 8 0.001417959 0.000247601 0.000471103 13 1 0.000050171 -0.000900598 0.000830250 14 8 -0.000732669 -0.000394089 0.000198673 15 1 0.000885333 0.000303614 -0.000111162 16 6 -0.001091506 0.002663559 -0.001007839 17 8 -0.000473465 -0.002227262 0.000629059 18 8 0.000858954 -0.000120742 0.001495330 19 6 0.000119568 0.000131886 0.000126286 20 1 0.000078138 0.000116696 -0.000036007 21 1 0.000046014 0.000118496 0.000041341 22 1 0.000099548 0.000265050 0.000299326 23 6 0.001077247 0.000905046 -0.000184763 24 6 0.002117026 -0.001425909 -0.002567505 25 6 0.000762279 -0.000645436 -0.002951833 26 6 0.000744420 0.000065826 0.000390475 27 6 0.000959855 -0.000919726 0.003468591 28 1 0.001069732 -0.001225373 -0.000279703 29 1 -0.000170123 -0.000764065 0.001468500 30 1 0.000422437 -0.001160024 -0.000630856 31 1 -0.002350866 0.000377065 -0.001406563 32 1 -0.000465823 0.000140629 0.001063357 33 8 -0.001781769 0.000163617 0.002720053 34 8 -0.000646262 0.000669142 0.000713767 35 8 -0.009521425 0.002572812 -0.002489206 36 1 -0.000442229 0.000526331 -0.001497778 37 8 0.002134533 -0.002539072 0.002217392 38 1 -0.000574562 0.000556961 -0.001367690 39 6 -0.004264881 0.000608901 -0.000668375 40 8 0.001228266 0.002056308 -0.002985990 41 8 0.000228620 0.000041441 -0.000377065 42 6 -0.001135142 0.000216666 -0.000067258 43 1 0.000231600 0.000072153 0.000003862 44 1 0.000497962 -0.000466427 -0.000377554 45 1 -0.000515926 0.000188759 -0.000237095 46 6 -0.000266426 0.000225264 0.001502072 47 6 0.000387577 0.001464779 -0.001417752 48 6 0.000023412 -0.001513322 0.000199962 49 6 -0.001134251 0.002436817 -0.000564829 50 6 0.000478012 -0.000816987 -0.000891076 51 1 0.001818524 0.001386290 -0.001685828 52 1 -0.000597642 -0.001024689 0.000734732 53 1 0.000603686 -0.000298714 -0.000741214 54 1 -0.001129437 -0.000273259 -0.000755957 55 1 -0.000139501 -0.000263330 0.000840417 56 8 -0.000535534 -0.000262456 0.000398963 57 8 0.001137519 0.000093791 0.000190389 58 1 -0.000253307 0.000351997 -0.000278268 59 8 -0.000102311 -0.000391569 0.000766417 60 1 -0.000069272 0.000541778 -0.000488980 61 8 0.010437259 -0.003378462 0.005153001 62 1 -0.000536002 0.000101639 0.000363003 63 6 0.001662771 0.001418805 0.001180356 64 8 -0.000894186 -0.001145605 -0.002965017 65 8 -0.001748475 0.000409553 0.001463244 66 6 0.000600322 0.000086928 0.001508633 67 1 -0.000522328 -0.001207403 0.000079338 68 1 0.000059279 0.000625526 0.000399727 69 1 0.000089571 -0.000325505 -0.000003813 70 19 0.000551455 -0.000835734 0.002990551 ------------------------------------------------------------------- Cartesian Forces: Max 0.010437259 RMS 0.001576083 Leave Link 716 at Fri Oct 17 00:44:06 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013456882 RMS 0.002525956 Search for a local minimum. Step number 10 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25260D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.08D-03 DEPred=-4.73D-03 R= 4.41D-01 Trust test= 4.41D-01 RLast= 4.64D-01 DXMaxT set to 7.14D-01 ITU= 0 0 1 0 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00379 0.00492 0.00501 0.00605 Eigenvalues --- 0.00628 0.00645 0.00698 0.00990 0.01067 Eigenvalues --- 0.01136 0.01201 0.01261 0.01286 0.01354 Eigenvalues --- 0.01504 0.01524 0.01533 0.01543 0.01582 Eigenvalues --- 0.01597 0.01643 0.01660 0.01679 0.01686 Eigenvalues --- 0.01757 0.01926 0.02057 0.02106 0.02242 Eigenvalues --- 0.02298 0.02306 0.02484 0.02815 0.02962 Eigenvalues --- 0.03091 0.03236 0.03431 0.03634 0.03666 Eigenvalues --- 0.03702 0.03887 0.04134 0.04227 0.04346 Eigenvalues --- 0.04537 0.04663 0.04750 0.04795 0.04853 Eigenvalues --- 0.04989 0.05044 0.05092 0.05159 0.05197 Eigenvalues --- 0.05355 0.05380 0.05555 0.05758 0.05959 Eigenvalues --- 0.06249 0.06329 0.06437 0.06540 0.06614 Eigenvalues --- 0.06898 0.06928 0.07038 0.07075 0.07199 Eigenvalues --- 0.07719 0.07781 0.07883 0.08050 0.08684 Eigenvalues --- 0.08922 0.09422 0.09511 0.10038 0.10051 Eigenvalues --- 0.10278 0.10383 0.10549 0.10802 0.10850 Eigenvalues --- 0.10862 0.11670 0.11921 0.12942 0.13698 Eigenvalues --- 0.14143 0.14758 0.14859 0.15459 0.15852 Eigenvalues --- 0.15895 0.15965 0.15974 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16027 0.16146 0.16184 0.16435 0.16756 Eigenvalues --- 0.16868 0.17302 0.17975 0.18236 0.18503 Eigenvalues --- 0.18801 0.18939 0.19841 0.19921 0.20494 Eigenvalues --- 0.20733 0.21441 0.21944 0.22131 0.22843 Eigenvalues --- 0.23354 0.23953 0.24390 0.24689 0.24836 Eigenvalues --- 0.24899 0.24984 0.25939 0.25957 0.26090 Eigenvalues --- 0.26524 0.26680 0.26791 0.26997 0.27902 Eigenvalues --- 0.28590 0.29251 0.30142 0.30812 0.31346 Eigenvalues --- 0.31380 0.31574 0.31638 0.31706 0.31778 Eigenvalues --- 0.31791 0.31807 0.31838 0.31851 0.31897 Eigenvalues --- 0.32076 0.32213 0.33025 0.33788 0.33990 Eigenvalues --- 0.34019 0.34045 0.34082 0.34208 0.34232 Eigenvalues --- 0.34277 0.34405 0.34495 0.34654 0.37338 Eigenvalues --- 0.38825 0.39651 0.40316 0.41140 0.41318 Eigenvalues --- 0.41820 0.42425 0.43453 0.43455 0.43669 Eigenvalues --- 0.43686 0.43818 0.44502 0.44816 0.45135 Eigenvalues --- 0.45476 0.45565 0.46727 0.47105 0.53196 Eigenvalues --- 0.54164 0.54741 0.55896 0.57133 0.57556 Eigenvalues --- 0.57708 0.57856 0.57962 0.58218 0.58836 Eigenvalues --- 0.78012 0.97994 0.99728 2.13465 RFO step: Lambda=-1.05909949D-02 EMin= 2.52321321D-03 Quartic linear search produced a step of -0.33198. Iteration 1 RMS(Cart)= 0.14378207 RMS(Int)= 0.00337249 Iteration 2 RMS(Cart)= 0.00774936 RMS(Int)= 0.00019716 Iteration 3 RMS(Cart)= 0.00002524 RMS(Int)= 0.00019688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019688 ITry= 1 IFail=0 DXMaxC= 6.43D-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 2.52606 0.00127 -0.00093 0.00859 0.00767 2.53373 R2 2.60156 0.00090 -0.00104 0.00509 0.00408 2.60564 R3 2.85252 0.00154 -0.00117 0.01325 0.01208 2.86459 R4 2.91838 -0.00313 0.00072 -0.01640 -0.01572 2.90266 R5 2.05635 0.00076 -0.00233 0.01574 0.01341 2.06976 R6 2.69509 0.00109 0.00112 -0.00302 -0.00186 2.69323 R7 2.69695 -0.00084 0.00188 -0.01178 -0.00990 2.68705 R8 2.89706 0.00151 -0.00116 0.01044 0.00928 2.90634 R9 2.07753 0.00075 -0.00117 0.00884 0.00767 2.08520 R10 2.67023 -0.00097 0.00033 -0.00485 -0.00452 2.66571 R11 2.85071 0.00053 -0.00042 0.00264 0.00220 2.85291 R12 2.06815 0.00326 -0.00161 0.01988 0.01827 2.08642 R13 2.67510 -0.00020 0.00089 -0.00606 -0.00517 2.66993 R14 2.05118 0.00057 -0.00109 0.00792 0.00683 2.05801 R15 2.73136 -0.00075 0.00191 -0.01057 -0.00866 2.72270 R16 1.83980 -0.00112 0.00137 -0.00891 -0.00754 1.83226 R17 1.83779 -0.00087 0.00127 -0.00781 -0.00653 1.83125 R18 2.49993 0.00160 -0.00085 0.00642 0.00557 2.50550 R19 2.30790 0.00071 0.00003 0.00025 0.00028 2.30818 R20 2.73934 -0.00072 0.00092 -0.00535 -0.00443 2.73490 R21 2.06532 0.00001 0.00002 -0.00027 -0.00025 2.06507 R22 2.06235 -0.00011 0.00022 -0.00136 -0.00114 2.06121 R23 2.05696 0.00020 -0.00016 0.00136 0.00119 2.05815 R24 2.89205 -0.00014 -0.00166 0.01398 0.01223 2.90429 R25 2.07075 0.00116 -0.00142 0.01128 0.00986 2.08061 R26 2.70110 0.00246 -0.00068 0.01167 0.01110 2.71220 R27 2.87773 0.00341 -0.00096 0.01895 0.01810 2.89583 R28 2.89988 0.00281 0.00037 0.00084 0.00123 2.90111 R29 2.07803 0.00111 -0.00097 0.00801 0.00704 2.08507 R30 2.70968 0.00199 -0.00038 0.00791 0.00772 2.71740 R31 2.64546 0.01062 0.00169 0.00416 0.00593 2.65139 R32 2.92710 -0.00136 0.00019 -0.00592 -0.00569 2.92142 R33 2.07035 0.00145 -0.00081 0.00945 0.00865 2.07899 R34 2.67342 -0.00260 -0.00093 -0.00063 -0.00156 2.67186 R35 2.94139 0.00170 0.00010 0.00097 0.00104 2.94242 R36 2.06074 0.00123 -0.00153 0.01279 0.01127 2.07200 R37 2.67699 0.00086 0.00133 -0.00459 -0.00326 2.67373 R38 2.05424 0.00241 -0.00205 0.01941 0.01737 2.07161 R39 2.69587 0.00302 -0.00020 0.00642 0.00618 2.70205 R40 1.85230 -0.00098 0.00129 -0.00705 -0.00576 1.84654 R41 1.83685 -0.00086 0.00121 -0.00746 -0.00625 1.83060 R42 2.54852 -0.00028 -0.00171 0.00814 0.00655 2.55507 R43 2.28947 0.00013 -0.00027 0.00111 0.00084 2.29031 R44 6.74713 -0.00061 -0.01131 0.01552 0.00404 6.75116 R45 2.74344 -0.00059 -0.00063 0.00095 0.00051 2.74395 R46 5.17436 0.00094 -0.02206 0.08418 0.06235 5.23671 R47 2.05959 0.00015 -0.00018 0.00142 0.00124 2.06083 R48 2.05988 0.00039 -0.00028 0.00314 0.00287 2.06275 R49 2.06436 0.00045 -0.00036 0.00326 0.00290 2.06726 R50 6.82458 0.00131 -0.03278 0.12966 0.09664 6.92122 R51 2.92582 0.00532 0.00019 0.02152 0.02171 2.94753 R52 2.05869 0.00275 -0.00034 0.00989 0.00955 2.06824 R53 2.69166 -0.00010 -0.00048 0.00398 0.00342 2.69509 R54 2.89033 0.00105 -0.00220 0.01582 0.01354 2.90387 R55 2.91317 -0.00086 -0.00307 0.01282 0.00974 2.92291 R56 2.07262 0.00080 -0.00088 0.00749 0.00662 2.07923 R57 2.66224 -0.00313 0.00064 -0.01009 -0.00940 2.65284 R58 2.66155 0.00090 0.00066 0.00045 0.00111 2.66265 R59 2.88277 0.00095 -0.00191 0.01356 0.01173 2.89449 R60 2.06626 0.00126 -0.00151 0.01200 0.01049 2.07675 R61 2.70871 -0.00024 0.00103 -0.00367 -0.00265 2.70607 R62 2.89686 0.01225 0.00018 0.02603 0.02616 2.92302 R63 2.07379 0.00078 -0.00138 0.01024 0.00886 2.08265 R64 2.68830 -0.00158 0.00010 -0.00091 -0.00081 2.68749 R65 2.06326 0.00103 -0.00174 0.01299 0.01125 2.07451 R66 1.84262 -0.00041 0.00149 -0.00763 -0.00615 1.83647 R67 1.83504 -0.00067 0.00118 -0.00706 -0.00588 1.82916 R68 1.83969 -0.00043 0.00123 -0.00753 -0.00630 1.83339 R69 2.53162 -0.00073 -0.00219 0.00872 0.00653 2.53815 R70 2.29253 0.00030 -0.00055 0.00707 0.00699 2.29951 R71 6.71747 0.00244 0.00278 0.00664 0.00916 6.72663 R72 2.72714 -0.00127 0.00038 -0.00249 -0.00211 2.72503 R73 4.86785 -0.00222 -0.00566 0.01722 0.01169 4.87954 R74 2.06416 0.00088 0.00028 -0.00053 -0.00025 2.06391 R75 2.05890 0.00021 -0.00005 0.00088 0.00083 2.05973 R76 2.06628 -0.00002 -0.00013 0.00024 0.00010 2.06639 A1 2.18241 -0.00054 0.00156 -0.00721 -0.00569 2.17672 A2 2.15035 0.00054 0.00005 -0.00197 -0.00198 2.14837 A3 1.94266 -0.00002 -0.00142 0.00689 0.00542 1.94808 A4 1.93364 0.00087 -0.00099 -0.00622 -0.00733 1.92631 A5 1.93444 0.00115 0.00030 0.00855 0.00878 1.94322 A6 2.00232 -0.00765 -0.00219 -0.02685 -0.02911 1.97320 A7 1.84994 -0.00090 0.00006 0.01044 0.01047 1.86040 A8 1.91668 0.00299 0.00220 0.00466 0.00648 1.92316 A9 1.81772 0.00419 0.00091 0.01352 0.01462 1.83234 A10 1.95156 -0.00050 0.00295 -0.02017 -0.01726 1.93429 A11 1.83509 0.00071 -0.00083 0.01268 0.01192 1.84700 A12 1.93341 -0.00167 0.00060 -0.02395 -0.02320 1.91021 A13 1.88233 0.00018 -0.00035 0.01354 0.01322 1.89555 A14 1.98296 0.00132 -0.00277 0.01861 0.01536 1.99832 A15 1.86967 0.00001 0.00040 0.00126 0.00154 1.87121 A16 1.92477 0.00022 -0.00013 0.00056 0.00042 1.92519 A17 1.87915 0.00019 -0.00175 0.00556 0.00384 1.88299 A18 1.97807 -0.00030 0.00011 0.00008 0.00014 1.97822 A19 1.88365 -0.00014 0.00044 -0.00384 -0.00348 1.88017 A20 1.98418 -0.00010 -0.00024 0.00247 0.00232 1.98650 A21 1.80489 0.00015 0.00158 -0.00518 -0.00359 1.80130 A22 2.13135 -0.00023 -0.00033 0.00118 0.00080 2.13215 A23 2.08979 0.00014 -0.00019 0.00043 0.00026 2.09005 A24 2.05965 0.00008 0.00070 -0.00219 -0.00147 2.05818 A25 2.00626 0.00000 0.00239 -0.01150 -0.00902 1.99724 A26 2.05964 -0.00076 0.00686 -0.03495 -0.02809 2.03155 A27 1.91293 -0.00046 -0.00213 0.01355 0.01142 1.92435 A28 1.90087 -0.00064 0.00126 -0.01108 -0.00981 1.89106 A29 2.10698 -0.00061 -0.00422 0.02120 0.01700 2.12398 A30 2.07195 0.00199 -0.00234 0.00830 0.00597 2.07793 A31 2.10413 -0.00139 0.00641 -0.02947 -0.02305 2.08109 A32 2.10268 0.00141 -0.00193 0.01732 0.01538 2.11806 A33 1.92797 -0.00015 -0.00016 -0.00018 -0.00035 1.92762 A34 1.92513 0.00002 -0.00023 0.00030 0.00006 1.92519 A35 1.83373 -0.00049 0.00240 -0.01473 -0.01235 1.82138 A36 1.92966 0.00015 -0.00063 0.00505 0.00441 1.93407 A37 1.91951 0.00017 -0.00048 0.00329 0.00280 1.92231 A38 1.92578 0.00028 -0.00078 0.00543 0.00464 1.93042 A39 1.89692 0.00175 0.00044 -0.00293 -0.00261 1.89431 A40 1.95434 0.00010 0.00022 -0.00816 -0.00816 1.94618 A41 1.90397 -0.00367 -0.00091 -0.01057 -0.01105 1.89292 A42 1.92219 -0.00151 -0.00048 0.00184 0.00145 1.92364 A43 1.87100 -0.00112 -0.00332 0.01436 0.01082 1.88183 A44 1.91341 0.00433 0.00383 0.00626 0.00999 1.92340 A45 1.88517 -0.00122 -0.00191 -0.00073 -0.00281 1.88237 A46 1.94761 -0.00594 -0.00537 0.00302 -0.00271 1.94490 A47 2.02759 0.01346 0.00337 0.00881 0.01244 2.04002 A48 1.90491 0.00239 0.00091 -0.01479 -0.01367 1.89124 A49 1.80288 -0.00573 0.00002 -0.01974 -0.01984 1.78304 A50 1.88776 -0.00313 0.00326 0.01969 0.02270 1.91046 A51 1.90800 0.00507 -0.00096 -0.00038 -0.00180 1.90620 A52 1.88646 -0.00276 -0.00021 0.00353 0.00332 1.88978 A53 1.95474 0.00179 0.00135 -0.00734 -0.00602 1.94872 A54 1.88340 -0.00056 -0.00032 0.00419 0.00401 1.88741 A55 1.89086 -0.00802 -0.00329 -0.01962 -0.02286 1.86800 A56 1.93899 0.00453 0.00331 0.01994 0.02325 1.96224 A57 1.96097 -0.00182 -0.00179 -0.00991 -0.01209 1.94888 A58 1.85038 0.00022 -0.00013 -0.01620 -0.01633 1.83405 A59 1.97098 -0.00120 -0.00192 0.02011 0.01820 1.98918 A60 1.88718 -0.00124 -0.00151 -0.00315 -0.00490 1.88228 A61 1.93782 0.00433 0.00350 0.00929 0.01294 1.95076 A62 1.84879 -0.00046 0.00186 -0.00206 -0.00011 1.84867 A63 1.82890 -0.00252 -0.00193 -0.01007 -0.01200 1.81690 A64 1.94474 0.00514 0.00391 0.02245 0.02657 1.97131 A65 1.92021 -0.00120 0.00222 -0.02933 -0.02714 1.89307 A66 1.92323 -0.00136 -0.00492 0.01066 0.00534 1.92858 A67 1.91557 -0.00004 -0.00184 0.00869 0.00673 1.92230 A68 1.92880 -0.00018 0.00217 -0.00269 -0.00033 1.92847 A69 2.04906 0.00250 -0.00244 -0.00685 -0.00948 2.03958 A70 2.09379 0.01071 0.00282 0.02790 0.03195 2.12574 A71 1.86632 0.00240 0.00272 -0.00520 -0.00248 1.86384 A72 1.89942 -0.00129 0.00081 -0.01399 -0.01318 1.88624 A73 1.99644 0.00218 -0.00207 0.01031 0.00840 2.00484 A74 2.12921 -0.00134 0.00023 0.00081 0.00103 2.13024 A75 1.42081 0.00261 0.00886 -0.03105 -0.02224 1.39858 A76 2.15722 -0.00082 0.00193 -0.01156 -0.00965 2.14758 A77 2.51446 -0.00155 -0.00239 0.00758 0.00536 2.51982 A78 2.01845 -0.00109 0.00120 -0.00037 0.00072 2.01917 A79 1.83966 -0.00031 0.00021 -0.01017 -0.00998 1.82968 A80 1.92865 -0.00031 -0.00260 0.00782 0.00518 1.93383 A81 1.92201 0.00056 0.00203 0.00223 0.00428 1.92628 A82 1.93292 -0.00035 -0.00006 -0.00083 -0.00082 1.93209 A83 1.93428 0.00006 0.00097 -0.00110 -0.00012 1.93416 A84 1.33347 0.00053 -0.00247 0.01085 0.00835 1.34182 A85 1.90583 0.00034 -0.00053 0.00184 0.00125 1.90708 A86 2.65602 -0.00038 -0.00006 -0.00182 -0.00193 2.65409 A87 1.60431 -0.00012 0.00201 -0.00659 -0.00453 1.59978 A88 1.87888 -0.00312 -0.00237 -0.00464 -0.00687 1.87201 A89 1.93089 0.00276 0.00312 0.00412 0.00743 1.93832 A90 1.96242 0.00618 0.00467 0.01340 0.01736 1.97978 A91 1.90319 0.00186 0.00155 -0.00545 -0.00404 1.89915 A92 1.94116 -0.00014 -0.00382 0.01400 0.01036 1.95152 A93 1.84720 -0.00747 -0.00311 -0.02175 -0.02457 1.82263 A94 1.94081 -0.00002 -0.00101 -0.00055 -0.00167 1.93914 A95 1.93427 0.00256 -0.00027 -0.00956 -0.01006 1.92421 A96 1.91747 -0.00113 -0.00449 0.02929 0.02491 1.94239 A97 1.82165 -0.00012 0.00131 -0.00358 -0.00228 1.81937 A98 1.93938 0.00029 0.00013 -0.00099 -0.00099 1.93839 A99 1.90837 -0.00153 0.00473 -0.01717 -0.01222 1.89615 A100 1.92482 0.00014 0.00012 -0.00043 -0.00019 1.92464 A101 1.91379 0.00224 0.00002 0.00876 0.00860 1.92238 A102 1.93045 -0.00258 -0.00124 -0.00063 -0.00175 1.92870 A103 1.90236 -0.00064 -0.00023 0.00395 0.00370 1.90606 A104 1.84263 0.00102 -0.00020 0.00003 -0.00026 1.84237 A105 1.94862 -0.00023 0.00153 -0.01200 -0.01042 1.93820 A106 1.93242 0.00052 0.00142 0.00708 0.00848 1.94091 A107 1.88721 0.00079 -0.00095 -0.00456 -0.00553 1.88169 A108 1.93834 -0.00815 -0.00273 -0.01786 -0.02106 1.91728 A109 1.88384 -0.00122 0.00015 -0.00674 -0.00662 1.87722 A110 1.90466 0.00891 0.00172 0.03295 0.03497 1.93963 A111 1.91652 -0.00080 0.00043 -0.01126 -0.01104 1.90548 A112 1.91287 0.00013 0.00343 -0.00488 -0.00201 1.91086 A113 1.91389 0.00580 0.00045 0.01775 0.01858 1.93247 A114 1.93803 -0.00409 -0.00036 -0.01233 -0.01266 1.92537 A115 1.85481 -0.00654 -0.00253 -0.01278 -0.01524 1.83957 A116 1.92474 0.00074 -0.00245 0.00599 0.00369 1.92843 A117 1.91770 0.00395 0.00139 0.00647 0.00783 1.92553 A118 1.98125 0.00024 0.00056 0.00617 0.00658 1.98783 A119 1.85764 0.00035 0.00171 -0.01002 -0.00831 1.84933 A120 1.90908 -0.00024 0.00147 -0.00951 -0.00804 1.90104 A121 1.87147 0.00015 0.00134 -0.00960 -0.00826 1.86321 A122 2.09899 -0.00328 -0.00562 0.02464 0.01952 2.11851 A123 2.12040 0.00203 -0.00248 0.00988 0.00693 2.12733 A124 2.18434 0.00306 0.00736 -0.01426 -0.00785 2.17649 A125 2.06376 0.00125 0.00811 -0.03441 -0.02647 2.03729 A126 1.85378 0.00145 0.00339 -0.00883 -0.00510 1.84867 A127 2.16659 -0.00500 -0.00485 0.02308 0.01823 2.18482 A128 1.95723 -0.00148 -0.00185 0.00563 0.00377 1.96100 A129 1.83140 0.00003 0.00272 -0.01285 -0.01014 1.82127 A130 1.93030 0.00027 -0.00174 0.00387 0.00213 1.93243 A131 1.90036 0.00088 0.00127 -0.00166 -0.00040 1.89997 A132 1.92895 0.00029 -0.00091 0.00529 0.00437 1.93332 A133 1.91270 0.00004 0.00077 -0.00140 -0.00064 1.91205 A134 0.67279 -0.00040 0.00228 -0.00665 -0.00443 0.66836 A135 1.49476 0.00200 0.00263 -0.00996 -0.00720 1.48756 A136 1.73215 0.00099 0.00036 -0.00641 -0.00688 1.72526 A137 1.39019 0.00153 0.00090 -0.00304 -0.00169 1.38850 A138 1.61395 0.00064 0.00068 -0.01047 -0.01052 1.60343 A139 1.53112 0.00160 -0.00095 0.00910 0.00836 1.53948 A140 1.71388 0.00102 0.00063 -0.00693 -0.00696 1.70693 D1 -0.07549 0.00079 0.00170 0.00968 0.01129 -0.06420 D2 -3.14111 0.00089 -0.00152 0.01909 0.01755 -3.12356 D3 2.92081 0.00058 0.00333 -0.01115 -0.00787 2.91293 D4 -0.14481 0.00068 0.00011 -0.00175 -0.00161 -0.14642 D5 0.39165 -0.00202 -0.00674 0.00016 -0.00669 0.38497 D6 -2.61954 -0.00187 -0.00828 0.01936 0.01099 -2.60855 D7 2.06078 0.00062 -0.01044 0.04117 0.03079 2.09156 D8 -1.09753 -0.00040 -0.01688 0.04297 0.02609 -1.07143 D9 -1.20839 0.00039 -0.00880 0.02191 0.01310 -1.19529 D10 1.91649 -0.00063 -0.01525 0.02372 0.00841 1.92490 D11 3.04468 0.00052 -0.00695 0.04851 0.04133 3.08602 D12 1.00671 0.00014 -0.00753 0.03516 0.02753 1.03423 D13 -1.00739 0.00055 -0.00783 0.03822 0.03047 -0.97692 D14 0.99610 0.00037 -0.00659 0.03412 0.02747 1.02356 D15 -1.04188 -0.00001 -0.00718 0.02077 0.01366 -1.02822 D16 -3.05598 0.00040 -0.00748 0.02383 0.01660 -3.03938 D17 -1.05626 -0.00074 -0.00651 0.02855 0.02202 -1.03424 D18 -3.09423 -0.00111 -0.00710 0.01520 0.00821 -3.08602 D19 1.17486 -0.00071 -0.00740 0.01826 0.01115 1.18601 D20 -0.83155 0.00054 0.00980 -0.03116 -0.02134 -0.85289 D21 -2.93073 -0.00060 0.01079 -0.03475 -0.02389 -2.95462 D22 1.33055 -0.00542 0.00789 -0.05031 -0.04241 1.28814 D23 -1.50181 -0.00038 -0.02215 0.12206 0.09981 -1.40200 D24 0.68929 -0.00266 -0.02338 0.09681 0.07336 0.76265 D25 2.66385 -0.00031 -0.02189 0.11753 0.09580 2.75964 D26 -0.66987 -0.00084 0.00060 -0.01278 -0.01206 -0.68192 D27 1.38124 -0.00078 0.00005 -0.01385 -0.01376 1.36748 D28 -2.91686 -0.00064 0.00095 -0.01669 -0.01570 -2.93255 D29 1.33935 -0.00015 0.00100 -0.00041 0.00060 1.33995 D30 -2.89273 -0.00008 0.00044 -0.00147 -0.00110 -2.89383 D31 -0.90764 0.00005 0.00135 -0.00432 -0.00304 -0.91068 D32 -2.87421 0.00078 -0.00040 0.02154 0.02136 -2.85286 D33 -0.82311 0.00084 -0.00096 0.02047 0.01965 -0.80345 D34 1.16198 0.00098 -0.00005 0.01763 0.01771 1.17969 D35 -1.79874 0.00060 -0.00437 0.03597 0.03170 -1.76704 D36 0.41514 -0.00041 -0.00210 0.00368 0.00149 0.41663 D37 2.49202 0.00060 -0.00391 0.03243 0.02852 2.52054 D38 0.23363 0.00035 0.00097 -0.00114 -0.00011 0.23352 D39 -2.98269 0.00025 0.00410 -0.01028 -0.00619 -2.98888 D40 -1.81470 0.00008 0.00288 -0.00589 -0.00293 -1.81763 D41 1.25217 -0.00002 0.00601 -0.01503 -0.00901 1.24316 D42 2.47730 0.00005 0.00081 0.00148 0.00236 2.47966 D43 -0.73902 -0.00006 0.00394 -0.00766 -0.00372 -0.74274 D44 1.05604 0.00000 -0.00052 0.00294 0.00243 1.05847 D45 -1.16009 0.00004 -0.00022 -0.00006 -0.00031 -1.16040 D46 3.08541 0.00017 -0.00160 0.00649 0.00492 3.09033 D47 2.73621 -0.00476 -0.02503 -0.01018 -0.03490 2.70131 D48 -1.46740 -0.00521 -0.03004 0.00824 -0.02185 -1.48925 D49 0.67812 -0.00273 -0.02288 -0.00038 -0.02352 0.65460 D50 -0.04569 -0.00088 0.00143 -0.01911 -0.01763 -0.06332 D51 3.11292 0.00013 0.00818 -0.02133 -0.01321 3.09971 D52 -0.96777 0.00002 -0.00082 0.00246 0.00165 -0.96612 D53 1.17080 0.00012 -0.00189 0.00892 0.00703 1.17783 D54 -3.03709 0.00018 -0.00155 0.00708 0.00552 -3.03157 D55 -3.09781 0.00181 -0.00934 0.02879 0.01943 -3.07838 D56 1.09139 -0.00212 -0.01035 0.00250 -0.00786 1.08353 D57 -1.03657 -0.00099 -0.00870 -0.00680 -0.01547 -1.05203 D58 1.05798 0.00245 -0.00918 0.03378 0.02463 1.08261 D59 -1.03600 -0.00149 -0.01019 0.00749 -0.00267 -1.03867 D60 3.11923 -0.00035 -0.00854 -0.00181 -0.01027 3.10896 D61 -1.06318 -0.00057 -0.01354 0.03847 0.02482 -1.03837 D62 3.12602 -0.00450 -0.01455 0.01218 -0.00248 3.12354 D63 0.99806 -0.00336 -0.01290 0.00288 -0.01008 0.98798 D64 0.60949 0.00386 -0.00994 0.05493 0.04502 0.65451 D65 -1.50335 0.00261 -0.01031 0.06285 0.05277 -1.45059 D66 2.72522 0.00227 -0.00828 0.04047 0.03248 2.75770 D67 2.11263 0.00068 -0.00507 0.01048 0.00563 2.11826 D68 -1.00296 -0.00034 -0.01550 0.02895 0.01351 -0.98945 D69 1.62541 -0.00100 -0.00952 0.00922 0.00016 1.62558 D70 -2.11949 0.00020 -0.00683 0.00934 0.00258 -2.11691 D71 1.04810 -0.00082 -0.01726 0.02781 0.01047 1.05857 D72 -2.60671 -0.00149 -0.01127 0.00808 -0.00289 -2.60959 D73 -0.03320 0.00015 -0.00723 0.02345 0.01655 -0.01665 D74 3.13440 -0.00087 -0.01767 0.04192 0.02443 -3.12436 D75 -0.52041 -0.00153 -0.01168 0.02218 0.01108 -0.50933 D76 1.01829 -0.00062 -0.01358 -0.02668 -0.04027 0.97802 D77 -1.02749 -0.00117 -0.01256 -0.03346 -0.04594 -1.07343 D78 3.11410 -0.00613 -0.01748 -0.05622 -0.07365 3.04044 D79 -1.07555 0.00081 -0.01032 -0.00979 -0.02010 -1.09565 D80 -3.12134 0.00026 -0.00930 -0.01657 -0.02577 3.13608 D81 1.02025 -0.00470 -0.01422 -0.03933 -0.05348 0.96677 D82 3.03280 -0.00072 -0.01289 -0.04688 -0.05998 2.97282 D83 0.98701 -0.00127 -0.01187 -0.05366 -0.06565 0.92137 D84 -1.15458 -0.00623 -0.01679 -0.07642 -0.09336 -1.24795 D85 0.44695 -0.00532 0.01944 -0.06156 -0.04201 0.40495 D86 -1.63523 -0.00167 0.02451 -0.05294 -0.02819 -1.66342 D87 2.69804 0.00543 0.02236 -0.03256 -0.00950 2.68854 D88 1.30121 -0.00359 0.00578 -0.04185 -0.03528 1.26593 D89 -2.92167 -0.00189 0.00522 -0.05156 -0.04584 -2.96751 D90 -0.90399 -0.00323 0.00766 -0.06948 -0.06161 -0.96560 D91 0.60610 0.00373 -0.00875 0.06891 0.06029 0.66639 D92 2.66401 0.00138 -0.01161 0.04971 0.03835 2.70236 D93 -1.60228 0.00033 -0.01046 0.04788 0.03758 -1.56470 D94 2.65381 0.00289 -0.00970 0.07526 0.06552 2.71934 D95 -1.57146 0.00054 -0.01256 0.05607 0.04358 -1.52788 D96 0.44544 -0.00051 -0.01140 0.05423 0.04281 0.48825 D97 -1.52847 0.00343 -0.00779 0.09038 0.08254 -1.44593 D98 0.52944 0.00108 -0.01065 0.07118 0.06059 0.59004 D99 2.54634 0.00003 -0.00950 0.06935 0.05982 2.60616 D100 1.46788 -0.00057 -0.00729 0.02095 0.01368 1.48156 D101 -2.70952 0.00153 -0.00983 0.00283 -0.00695 -2.71647 D102 -0.64361 -0.00146 -0.01034 0.00750 -0.00292 -0.64653 D103 -1.64668 0.00011 0.02018 -0.07337 -0.05315 -1.69983 D104 0.37580 -0.00075 0.01708 -0.06575 -0.04840 0.32740 D105 2.49590 -0.00182 0.01295 -0.04955 -0.03656 2.45934 D106 2.60051 0.00165 0.02228 -0.04590 -0.02364 2.57687 D107 -1.66020 0.00080 0.01919 -0.03828 -0.01890 -1.67909 D108 0.45991 -0.00027 0.01505 -0.02208 -0.00706 0.45285 D109 0.57944 0.00055 0.01899 -0.04668 -0.02773 0.55170 D110 2.60191 -0.00030 0.01590 -0.03906 -0.02299 2.57893 D111 -1.56117 -0.00137 0.01176 -0.02286 -0.01115 -1.57232 D112 1.01206 0.00091 -0.00969 0.04570 0.03605 1.04811 D113 -1.20859 0.00077 -0.00860 0.03527 0.02657 -1.18201 D114 3.02991 0.00027 -0.00973 0.03540 0.02573 3.05565 D115 2.23446 -0.00778 -0.01233 -0.05719 -0.06950 2.16497 D116 -2.01893 -0.01228 -0.01315 -0.06523 -0.07844 -2.09737 D117 0.10369 -0.00610 -0.01133 -0.05327 -0.06451 0.03918 D118 3.04569 -0.00086 -0.01450 0.04485 0.03017 3.07585 D119 -0.12238 0.00018 -0.00387 0.02626 0.02238 -0.10000 D120 2.82442 -0.00009 -0.01199 0.03127 0.01919 2.84361 D121 1.22185 -0.00019 -0.00695 0.00333 -0.00402 1.21783 D122 1.22605 -0.00044 -0.01286 0.03526 0.02233 1.24838 D123 -1.10608 0.00004 0.00179 -0.01401 -0.01210 -1.11818 D124 -2.70864 -0.00007 0.00683 -0.04195 -0.03531 -2.74395 D125 -2.70445 -0.00032 0.00093 -0.01002 -0.00896 -2.71341 D126 -2.91989 -0.00101 0.00316 -0.01603 -0.01267 -2.93256 D127 -0.83085 -0.00177 0.00184 -0.01884 -0.01679 -0.84765 D128 1.27614 -0.00119 0.00081 -0.01001 -0.00900 1.26714 D129 -2.62149 -0.00021 0.00243 -0.00062 0.00199 -2.61950 D130 -1.12292 0.00097 0.00791 -0.02837 -0.02047 -1.14339 D131 -0.97096 0.00009 0.00232 -0.00255 -0.00055 -0.97151 D132 -0.72225 -0.00011 -0.00245 0.01771 0.01544 -0.70681 D133 0.77632 0.00108 0.00303 -0.01004 -0.00702 0.76930 D134 0.92827 0.00019 -0.00256 0.01577 0.01290 0.94117 D135 1.72490 -0.00027 0.00180 -0.00049 0.00149 1.72640 D136 -3.05971 0.00091 0.00727 -0.02824 -0.02097 -3.08068 D137 -2.90776 0.00003 0.00169 -0.00242 -0.00105 -2.90880 D138 3.09731 0.00439 0.00623 0.01609 0.02252 3.11983 D139 1.03049 0.00114 0.00534 0.00483 0.01016 1.04066 D140 -1.04717 -0.00015 0.00645 0.00134 0.00777 -1.03940 D141 1.01935 0.00246 0.00402 0.02316 0.02736 1.04671 D142 -1.04748 -0.00080 0.00312 0.01189 0.01501 -1.03246 D143 -3.12514 -0.00209 0.00423 0.00841 0.01261 -3.11253 D144 -1.04183 0.00602 0.00275 0.03915 0.04213 -0.99970 D145 -3.10865 0.00277 0.00186 0.02788 0.02978 -3.07887 D146 1.09687 0.00148 0.00296 0.02440 0.02738 1.12425 D147 1.10448 0.00154 -0.00332 0.01613 0.01294 1.11742 D148 -0.95872 0.00258 -0.00324 0.02269 0.01943 -0.93929 D149 -3.04844 0.00595 0.00218 0.02119 0.02281 -3.02563 D150 -1.85348 0.00149 -0.00715 0.04056 0.03308 -1.82040 D151 1.27966 0.00182 -0.00361 0.05627 0.05264 1.33230 D152 0.65518 0.00428 0.00407 0.04146 0.04496 0.70014 D153 0.25515 0.00167 -0.00970 0.05393 0.04416 0.29931 D154 -2.89490 0.00201 -0.00615 0.06964 0.06372 -2.83118 D155 2.76380 0.00447 0.00152 0.05482 0.05604 2.81984 D156 2.31976 -0.00061 -0.01165 0.04192 0.03020 2.34996 D157 -0.83028 -0.00027 -0.00811 0.05764 0.04976 -0.78052 D158 -1.45477 0.00219 -0.00043 0.04282 0.04208 -1.41268 D159 2.94485 0.00045 0.00175 -0.00262 -0.00090 2.94394 D160 0.84988 -0.00027 0.00195 -0.01278 -0.01087 0.83901 D161 -1.30660 0.00023 0.00084 -0.00321 -0.00239 -1.30898 D162 0.92690 -0.00097 0.00091 0.00799 0.00898 0.93588 D163 -1.16807 -0.00169 0.00111 -0.00217 -0.00099 -1.16906 D164 2.95864 -0.00118 0.00000 0.00740 0.00749 2.96613 D165 -1.18396 0.00002 -0.00187 0.01634 0.01453 -1.16943 D166 3.00426 -0.00070 -0.00167 0.00618 0.00456 3.00882 D167 0.84779 -0.00020 -0.00278 0.01575 0.01305 0.86083 D168 -1.02069 0.00206 0.00279 -0.01708 -0.01447 -1.03515 D169 -3.11148 0.00083 0.00335 -0.00942 -0.00610 -3.11758 D170 1.09554 0.00130 0.00012 0.00204 0.00211 1.09766 D171 -0.71045 0.00085 -0.00469 0.01345 0.00864 -0.70181 D172 1.44477 0.00024 -0.00899 0.03263 0.02366 1.46843 D173 -2.83683 -0.00063 -0.00450 0.01767 0.01328 -2.82354 D174 -0.94702 -0.00100 -0.00343 -0.00159 -0.00482 -0.95183 D175 1.11341 -0.00170 -0.00301 -0.00846 -0.01136 1.10205 D176 -3.06593 -0.00712 -0.00472 -0.03610 -0.04054 -3.10647 D177 1.15483 0.00145 -0.00347 0.01143 0.00804 1.16286 D178 -3.06793 0.00075 -0.00305 0.00455 0.00150 -3.06644 D179 -0.96408 -0.00468 -0.00477 -0.02308 -0.02769 -0.99177 D180 -3.03283 0.00141 -0.00190 -0.00064 -0.00248 -3.03530 D181 -0.97240 0.00071 -0.00148 -0.00751 -0.00902 -0.98142 D182 1.13145 -0.00471 -0.00319 -0.03515 -0.03820 1.09325 D183 1.50790 0.00034 0.00054 -0.00202 -0.00157 1.50633 D184 -2.69320 -0.00026 -0.00009 -0.00284 -0.00288 -2.69607 D185 -0.62834 -0.00053 0.00033 -0.00445 -0.00410 -0.63244 D186 -1.07874 0.00079 -0.00322 -0.01005 -0.01290 -1.09164 D187 0.98741 0.00030 -0.00035 -0.01372 -0.01431 0.97310 D188 3.06968 -0.00048 -0.00398 -0.01050 -0.01460 3.05509 D189 -3.14122 0.00026 -0.00297 -0.00450 -0.00701 3.13495 D190 -1.07507 -0.00023 -0.00010 -0.00817 -0.00842 -1.08349 D191 1.00720 -0.00100 -0.00373 -0.00495 -0.00870 0.99849 D192 1.05991 -0.00311 -0.00456 -0.00573 -0.00974 1.05017 D193 3.12606 -0.00360 -0.00169 -0.00940 -0.01115 3.11491 D194 -1.07485 -0.00438 -0.00532 -0.00618 -0.01143 -1.08628 D195 -0.95406 0.00229 -0.00460 0.03565 0.03080 -0.92326 D196 -3.08916 0.00096 -0.00575 0.01619 0.01051 -3.07864 D197 1.13237 -0.00239 -0.00722 0.01140 0.00435 1.13672 D198 -0.07298 0.00130 -0.01007 0.04669 0.03642 -0.03656 D199 3.07680 0.00097 -0.01352 0.03128 0.01768 3.09448 D200 -2.68674 -0.00194 -0.02137 0.05034 0.02926 -2.65748 D201 -1.53078 -0.00167 0.00327 -0.08278 -0.07948 -1.61026 D202 -1.85826 -0.00158 0.00480 -0.09358 -0.08858 -1.94684 D203 -2.20379 -0.00122 0.00085 -0.07513 -0.07402 -2.27781 D204 1.04978 -0.00074 0.01040 -0.07136 -0.06131 0.98847 D205 0.72229 -0.00065 0.01194 -0.08216 -0.07040 0.65189 D206 0.37677 -0.00029 0.00799 -0.06371 -0.05584 0.32092 D207 0.98316 0.00034 -0.02844 0.08873 0.06030 1.04345 D208 3.04337 0.00064 -0.02624 0.08191 0.05566 3.09904 D209 -1.17868 0.00084 -0.02467 0.07490 0.05023 -1.12845 Item Value Threshold Converged? Maximum Force 0.013457 0.000450 NO RMS Force 0.002526 0.000300 NO Maximum Displacement 0.642722 0.001800 NO RMS Displacement 0.147703 0.001200 NO Predicted change in Energy=-7.758263D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 00:44:06 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.971489 0.135954 1.486600 2 6 0 -3.348183 -1.423978 -0.167547 3 6 0 -4.436297 -0.844653 -1.083925 4 6 0 -4.576096 0.672666 -0.875258 5 6 0 -4.439429 1.014949 0.588759 6 1 0 -5.378261 -1.330525 -0.776985 7 1 0 -3.749079 1.166771 -1.414619 8 1 0 -4.661816 2.035573 0.896830 9 1 0 -3.293717 -2.511992 -0.281034 10 8 0 -3.637800 -1.171923 1.204959 11 8 0 -2.068825 -0.843137 -0.386038 12 8 0 -4.182422 -1.230802 -2.416711 13 1 0 -3.774853 -0.499774 -2.906187 14 8 0 -5.729154 1.217513 -1.483367 15 1 0 -6.508748 0.794868 -1.092629 16 6 0 -3.554007 0.529043 2.889836 17 8 0 -4.140747 0.013666 3.961288 18 8 0 -2.638611 1.324493 3.035496 19 6 0 -5.262619 -0.892913 3.842754 20 1 0 -6.062579 -0.435528 3.255344 21 1 0 -4.942643 -1.834560 3.394825 22 1 0 -5.593076 -1.049254 4.868692 23 6 0 -0.382274 -0.188899 -1.884148 24 6 0 1.026521 -0.973388 -0.042279 25 6 0 0.975081 -2.284665 -0.838988 26 6 0 -0.497370 -2.624513 -1.165096 27 6 0 -1.319506 -1.347563 -1.508516 28 1 0 0.184480 -0.474735 -2.783767 29 1 0 1.380239 -3.088658 -0.206701 30 1 0 -0.453498 -3.248247 -2.065789 31 1 0 -2.017505 -1.549712 -2.329303 32 1 0 0.391918 -1.095831 0.851991 33 8 0 0.516950 0.129354 -0.811765 34 8 0 2.262976 -0.620031 0.518865 35 8 0 1.657154 -2.172817 -2.072417 36 1 0 2.600449 -2.351540 -1.890557 37 8 0 -1.137709 -3.411418 -0.178876 38 1 0 -1.123294 -2.918507 0.654932 39 6 0 -1.237992 1.032294 -2.237290 40 8 0 -1.002767 2.128978 -1.482246 41 8 0 -2.083998 0.995876 -3.104378 42 6 0 -1.742306 3.321244 -1.856403 43 1 0 -1.270704 4.129512 -1.296425 44 1 0 -1.668834 3.501851 -2.930405 45 1 0 -2.795472 3.218807 -1.578796 46 6 0 3.822260 1.237747 0.231682 47 6 0 5.387106 0.349401 1.777232 48 6 0 5.094840 -1.094163 1.304889 49 6 0 4.577092 -1.086336 -0.136632 50 6 0 3.350305 -0.156056 -0.285467 51 1 0 4.666254 1.547004 -0.392728 52 1 0 4.342952 -1.560707 1.956608 53 1 0 5.377492 -0.686551 -0.780166 54 1 0 3.045588 -0.092322 -1.338187 55 1 0 5.565331 0.382717 2.862473 56 8 0 4.257283 1.160760 1.587710 57 8 0 6.468364 0.910382 1.069059 58 1 0 7.124484 0.199536 0.976116 59 8 0 6.300511 -1.866245 1.275820 60 1 0 6.453114 -2.243172 2.154207 61 8 0 4.267414 -2.412697 -0.545778 62 1 0 5.056453 -2.950109 -0.372941 63 6 0 2.706136 2.293853 0.246992 64 8 0 2.645872 3.261313 -0.682736 65 8 0 1.842320 2.303812 1.103989 66 6 0 3.602803 3.454454 -1.744061 67 1 0 3.677039 2.584305 -2.399936 68 1 0 3.206605 4.293712 -2.315626 69 1 0 4.583052 3.718608 -1.337806 70 19 0 -0.658357 1.672655 1.229288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1421245 0.0552236 0.0548472 Leave Link 202 at Fri Oct 17 00:44:06 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5962.2468263032 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 00:44:07 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 1.12D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 644 645 647 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 00:44:08 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 00:44:08 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= 0.010801 -0.018928 0.024124 Rot= 0.999998 -0.001573 0.000444 0.000595 Ang= -0.20 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.80794479403 Leave Link 401 at Fri Oct 17 00:44:20 2014, MaxMem= 1048576000 cpu: 95.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.91835201420 DIIS: error= 3.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.91835201420 IErMin= 1 ErrMin= 3.40D-03 ErrMax= 3.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-02 BMatP= 3.79D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.40D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.904 Goal= None Shift= 0.000 GapD= 0.904 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.34D-04 MaxDP=2.40D-02 OVMax= 2.78D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.34D-04 CP: 9.99D-01 E= -2771.98622194629 Delta-E= -0.067869932092 Rises=F Damp=F DIIS: error= 8.86D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.98622194629 IErMin= 2 ErrMin= 8.86D-04 ErrMax= 8.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-03 BMatP= 3.79D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.86D-03 Coeff-Com: -0.993D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.984D-02 0.101D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.36D-04 MaxDP=1.09D-02 DE=-6.79D-02 OVMax= 9.64D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.35D-04 CP: 9.99D-01 1.03D+00 E= -2771.98507048570 Delta-E= 0.001151460587 Rises=F Damp=F DIIS: error= 1.34D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.98622194629 IErMin= 2 ErrMin= 8.86D-04 ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-03 BMatP= 1.48D-03 IDIUse=3 WtCom= 2.15D-01 WtEn= 7.85D-01 Coeff-Com: -0.431D-01 0.647D+00 0.396D+00 Coeff-En: 0.000D+00 0.641D+00 0.359D+00 Coeff: -0.925D-02 0.643D+00 0.367D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=8.00D-05 MaxDP=6.75D-03 DE= 1.15D-03 OVMax= 6.93D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.06D-05 CP: 9.99D-01 1.06D+00 4.63D-01 E= -2771.98769527618 Delta-E= -0.002624790481 Rises=F Damp=F DIIS: error= 3.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.98769527618 IErMin= 4 ErrMin= 3.03D-04 ErrMax= 3.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-05 BMatP= 1.48D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.03D-03 Coeff-Com: -0.225D-01 0.276D+00 0.192D+00 0.555D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.224D-01 0.275D+00 0.191D+00 0.556D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=2.04D-03 DE=-2.62D-03 OVMax= 2.00D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.39D-05 CP: 9.99D-01 1.07D+00 4.73D-01 7.12D-01 E= -2771.98773820480 Delta-E= -0.000042928614 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.98773820480 IErMin= 5 ErrMin= 1.60D-04 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-05 BMatP= 8.18D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: -0.673D-02 0.622D-01 0.529D-01 0.380D+00 0.512D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.283D+00 0.717D+00 Coeff: -0.672D-02 0.621D-01 0.528D-01 0.380D+00 0.512D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.87D-06 MaxDP=7.87D-04 DE=-4.29D-05 OVMax= 7.55D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.84D-06 CP: 9.99D-01 1.07D+00 4.76D-01 8.08D-01 6.49D-01 E= -2771.98776004937 Delta-E= -0.000021844571 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.98776004937 IErMin= 6 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-07 BMatP= 2.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.865D-03 0.258D-02 0.551D-02 0.102D+00 0.194D+00 0.696D+00 Coeff: -0.865D-03 0.258D-02 0.551D-02 0.102D+00 0.194D+00 0.696D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=7.57D-05 DE=-2.18D-05 OVMax= 1.08D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 9.99D-01 1.07D+00 4.78D-01 8.21D-01 6.86D-01 CP: 7.75D-01 E= -2771.98776048217 Delta-E= -0.000000432799 Rises=F Damp=F DIIS: error= 5.54D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.98776048217 IErMin= 7 ErrMin= 5.54D-06 ErrMax= 5.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 5.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-03-0.522D-02-0.259D-02 0.147D-01 0.486D-01 0.365D+00 Coeff-Com: 0.580D+00 Coeff: 0.235D-03-0.522D-02-0.259D-02 0.147D-01 0.486D-01 0.365D+00 Coeff: 0.580D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.08D-07 MaxDP=3.67D-05 DE=-4.33D-07 OVMax= 5.35D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.70D-07 CP: 9.99D-01 1.07D+00 4.78D-01 8.23D-01 6.91D-01 CP: 8.34D-01 6.68D-01 E= -2771.98776058243 Delta-E= -0.000000100266 Rises=F Damp=F DIIS: error= 2.98D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.98776058243 IErMin= 8 ErrMin= 2.98D-06 ErrMax= 2.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-03-0.293D-02-0.175D-02 0.337D-04 0.107D-01 0.138D+00 Coeff-Com: 0.302D+00 0.554D+00 Coeff: 0.184D-03-0.293D-02-0.175D-02 0.337D-04 0.107D-01 0.138D+00 Coeff: 0.302D+00 0.554D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=1.46D-05 DE=-1.00D-07 OVMax= 3.05D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 9.99D-01 1.07D+00 4.78D-01 8.24D-01 6.92D-01 CP: 8.45D-01 7.03D-01 7.75D-01 E= -2771.98776058908 Delta-E= -0.000000006650 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.98776058908 IErMin= 9 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.768D-04-0.982D-03-0.659D-03-0.234D-02-0.111D-02 0.267D-01 Coeff-Com: 0.961D-01 0.342D+00 0.540D+00 Coeff: 0.768D-04-0.982D-03-0.659D-03-0.234D-02-0.111D-02 0.267D-01 Coeff: 0.961D-01 0.342D+00 0.540D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.62D-08 MaxDP=7.09D-06 DE=-6.65D-09 OVMax= 1.31D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.55D-08 CP: 9.99D-01 1.07D+00 4.78D-01 8.24D-01 6.92D-01 CP: 8.47D-01 7.15D-01 8.48D-01 7.17D-01 E= -2771.98776059073 Delta-E= -0.000000001643 Rises=F Damp=F DIIS: error= 6.40D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.98776059073 IErMin=10 ErrMin= 6.40D-07 ErrMax= 6.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-10 BMatP= 2.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-04-0.187D-03-0.154D-03-0.146D-02-0.224D-02-0.365D-02 Coeff-Com: 0.165D-01 0.134D+00 0.338D+00 0.520D+00 Coeff: 0.212D-04-0.187D-03-0.154D-03-0.146D-02-0.224D-02-0.365D-02 Coeff: 0.165D-01 0.134D+00 0.338D+00 0.520D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=3.15D-06 DE=-1.64D-09 OVMax= 6.43D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.08D-08 CP: 9.99D-01 1.07D+00 4.78D-01 8.24D-01 6.93D-01 CP: 8.47D-01 7.19D-01 8.64D-01 7.87D-01 6.90D-01 E= -2771.98776059120 Delta-E= -0.000000000469 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.98776059120 IErMin=11 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-11 BMatP= 3.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-05 0.703D-04 0.304D-04-0.424D-03-0.109D-02-0.685D-02 Coeff-Com: -0.757D-02 0.163D-01 0.101D+00 0.305D+00 0.594D+00 Coeff: -0.138D-05 0.703D-04 0.304D-04-0.424D-03-0.109D-02-0.685D-02 Coeff: -0.757D-02 0.163D-01 0.101D+00 0.305D+00 0.594D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=8.10D-07 DE=-4.69D-10 OVMax= 1.75D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.46D-09 CP: 9.99D-01 1.07D+00 4.78D-01 8.24D-01 6.93D-01 CP: 8.47D-01 7.20D-01 8.74D-01 8.02D-01 7.58D-01 CP: 7.38D-01 E= -2771.98776059128 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 3.67D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.98776059128 IErMin=12 ErrMin= 3.67D-08 ErrMax= 3.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-12 BMatP= 4.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-05 0.516D-04 0.286D-04-0.769D-04-0.343D-03-0.309D-02 Coeff-Com: -0.526D-02-0.401D-02 0.184D-01 0.101D+00 0.293D+00 0.600D+00 Coeff: -0.257D-05 0.516D-04 0.286D-04-0.769D-04-0.343D-03-0.309D-02 Coeff: -0.526D-02-0.401D-02 0.184D-01 0.101D+00 0.293D+00 0.600D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.29D-09 MaxDP=1.82D-07 DE=-8.55D-11 OVMax= 3.04D-07 SCF Done: E(RB3LYP) = -2771.98776059 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0072 KE= 2.752126396815D+03 PE=-1.840373579115D+04 EE= 6.917374807439D+03 Leave Link 502 at Fri Oct 17 00:47:45 2014, MaxMem= 1048576000 cpu: 1634.3 (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 Fri Oct 17 00:47:46 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 00:47:46 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Fri Oct 17 00:48:39 2014, MaxMem= 1048576000 cpu: 424.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.11211491D-01 3.24724757D-01 7.44206087D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000539453 0.002537104 0.000849456 2 6 -0.004243230 -0.004485620 0.001463467 3 6 -0.001272920 0.001235651 0.002977505 4 6 0.004036362 0.001450913 -0.003033580 5 6 0.000615922 -0.000888449 0.003126329 6 1 0.001311267 0.001243940 -0.001093647 7 1 -0.004477945 -0.002981134 0.002946251 8 1 0.000797466 -0.001801783 -0.000512180 9 1 -0.000277110 0.003178575 0.001482721 10 8 0.000112350 -0.000937794 0.000077496 11 8 0.004125392 -0.001487796 0.002761068 12 8 -0.004374358 -0.002561937 -0.002084047 13 1 -0.000258127 0.004807937 -0.000789367 14 8 -0.000311297 0.000881855 -0.000331699 15 1 -0.002658098 -0.000505184 0.000649705 16 6 -0.001199181 0.001729102 0.001454622 17 8 -0.000225095 -0.001665537 -0.002584849 18 8 0.001539308 0.000393470 -0.001945860 19 6 0.000584894 0.001150589 0.000321255 20 1 -0.000196037 -0.000210535 -0.000270200 21 1 -0.000187019 -0.000542692 -0.000269280 22 1 -0.000824267 -0.000756767 -0.000590863 23 6 0.000197149 0.000189907 -0.002924712 24 6 0.001590584 -0.000318463 0.001831086 25 6 -0.002615554 -0.000410555 0.006120596 26 6 -0.000194078 -0.001509653 -0.005757097 27 6 -0.001106201 0.002602249 -0.005557098 28 1 -0.001125376 0.001607914 0.002646356 29 1 0.000536057 0.001617558 -0.002208794 30 1 -0.000975391 0.000858117 0.002281260 31 1 0.005813179 0.000018359 0.002865574 32 1 0.000525829 -0.000995052 -0.000870260 33 8 0.000184008 -0.000851495 -0.000262438 34 8 -0.000177836 -0.000400300 0.000313627 35 8 0.009336225 -0.001135414 0.000991040 36 1 0.000441047 -0.001423202 -0.000605855 37 8 0.003849936 -0.000579020 -0.000066968 38 1 -0.001624960 0.001138534 0.002545786 39 6 0.000855839 0.002266906 0.003668988 40 8 0.001117451 -0.004153754 -0.004460161 41 8 0.001139094 -0.001890819 -0.002495233 42 6 -0.000592643 0.002145147 0.000148913 43 1 -0.000517490 0.000218901 -0.000486984 44 1 0.000601766 -0.001067167 0.000552579 45 1 0.000958639 0.000113161 -0.000498129 46 6 -0.000738265 0.001452847 0.000107535 47 6 -0.001165612 0.000539356 0.001820513 48 6 0.000160249 0.003265175 -0.000104419 49 6 0.000338404 -0.002343032 0.000582296 50 6 0.000294681 -0.000554012 -0.001590160 51 1 -0.001405793 0.002122772 -0.001074002 52 1 0.000871847 0.002111872 -0.001458101 53 1 -0.001631332 0.001149688 0.001134843 54 1 0.001417550 0.000405643 0.002003752 55 1 0.000157299 -0.000587169 -0.001223107 56 8 -0.005102234 0.000183940 -0.001184564 57 8 -0.000636987 -0.003443008 0.000685257 58 1 0.003043292 -0.001208666 -0.001026496 59 8 0.000009505 0.000880938 -0.002159098 60 1 0.000953707 -0.000960253 0.001798404 61 8 -0.010897424 0.004479930 -0.005083311 62 1 0.001750413 -0.000726208 0.000740274 63 6 -0.004416214 0.005297754 0.001568845 64 8 0.000889754 -0.004338214 -0.002640970 65 8 0.003688575 -0.004032839 -0.000799426 66 6 0.000787622 0.000524728 0.002812488 67 1 -0.000289116 -0.002219423 0.000627653 68 1 0.000941024 0.000331560 -0.000094220 69 1 0.000277846 -0.000476873 -0.000314691 70 19 0.000405114 0.000317728 0.002494325 ------------------------------------------------------------------- Cartesian Forces: Max 0.010897424 RMS 0.002276749 Leave Link 716 at Fri Oct 17 00:48:39 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013413560 RMS 0.002988921 Search for a local minimum. Step number 11 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29889D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 DE= 3.96D-03 DEPred=-7.76D-03 R=-5.10D-01 Trust test=-5.10D-01 RLast= 5.18D-01 DXMaxT set to 3.57D-01 ITU= -1 0 0 1 0 1 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66789. Iteration 1 RMS(Cart)= 0.09859421 RMS(Int)= 0.00159361 Iteration 2 RMS(Cart)= 0.00303864 RMS(Int)= 0.00004732 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00004731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004731 ITry= 1 IFail=0 DXMaxC= 4.24D-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 2.53373 -0.00459 -0.00512 0.00000 -0.00512 2.52860 R2 2.60564 -0.00073 -0.00272 0.00000 -0.00273 2.60291 R3 2.86459 -0.00369 -0.00807 0.00000 -0.00807 2.85653 R4 2.90266 0.00789 0.01050 0.00000 0.01051 2.91317 R5 2.06976 -0.00333 -0.00896 0.00000 -0.00896 2.06080 R6 2.69323 -0.00048 0.00124 0.00000 0.00123 2.69446 R7 2.68705 0.01059 0.00661 0.00000 0.00661 2.69366 R8 2.90634 -0.00022 -0.00620 0.00000 -0.00619 2.90014 R9 2.08520 -0.00197 -0.00512 0.00000 -0.00512 2.08008 R10 2.66571 0.00126 0.00302 0.00000 0.00302 2.66873 R11 2.85291 -0.00010 -0.00147 0.00000 -0.00147 2.85144 R12 2.08642 -0.00613 -0.01220 0.00000 -0.01220 2.07422 R13 2.66993 0.00243 0.00345 0.00000 0.00345 2.67338 R14 2.05801 -0.00199 -0.00456 0.00000 -0.00456 2.05345 R15 2.72270 0.00766 0.00578 0.00000 0.00578 2.72848 R16 1.83226 0.00391 0.00504 0.00000 0.00504 1.83729 R17 1.83125 0.00262 0.00436 0.00000 0.00436 1.83562 R18 2.50550 -0.00159 -0.00372 0.00000 -0.00372 2.50178 R19 2.30818 0.00118 -0.00019 0.00000 -0.00019 2.30799 R20 2.73490 0.00076 0.00296 0.00000 0.00296 2.73786 R21 2.06507 0.00020 0.00017 0.00000 0.00017 2.06524 R22 2.06121 0.00052 0.00076 0.00000 0.00076 2.06197 R23 2.05815 -0.00020 -0.00080 0.00000 -0.00080 2.05735 R24 2.90429 0.00065 -0.00817 0.00000 -0.00815 2.89614 R25 2.08061 -0.00316 -0.00659 0.00000 -0.00659 2.07402 R26 2.71220 -0.00067 -0.00741 0.00000 -0.00746 2.70474 R27 2.89583 -0.00281 -0.01209 0.00000 -0.01212 2.88371 R28 2.90111 -0.00337 -0.00082 0.00000 -0.00082 2.90029 R29 2.08507 -0.00090 -0.00470 0.00000 -0.00470 2.08037 R30 2.71740 -0.00157 -0.00516 0.00000 -0.00521 2.71219 R31 2.65139 -0.00964 -0.00396 0.00000 -0.00400 2.64740 R32 2.92142 0.00130 0.00380 0.00000 0.00379 2.92520 R33 2.07899 -0.00225 -0.00578 0.00000 -0.00578 2.07322 R34 2.67186 0.00417 0.00104 0.00000 0.00104 2.67290 R35 2.94242 0.00363 -0.00069 0.00000 -0.00068 2.94174 R36 2.07200 -0.00240 -0.00752 0.00000 -0.00752 2.06448 R37 2.67373 0.00042 0.00218 0.00000 0.00218 2.67591 R38 2.07161 -0.00585 -0.01160 0.00000 -0.01160 2.06001 R39 2.70205 -0.00320 -0.00413 0.00000 -0.00412 2.69793 R40 1.84654 0.00057 0.00385 0.00000 0.00385 1.85039 R41 1.83060 0.00275 0.00418 0.00000 0.00418 1.83478 R42 2.55507 -0.00358 -0.00438 0.00000 -0.00441 2.55066 R43 2.29031 0.00105 -0.00056 0.00000 -0.00056 2.28975 R44 6.75116 0.00077 -0.00270 0.00000 -0.00263 6.74853 R45 2.74395 0.00104 -0.00034 0.00000 -0.00039 2.74356 R46 5.23671 0.00145 -0.04165 0.00000 -0.04171 5.19500 R47 2.06083 -0.00032 -0.00083 0.00000 -0.00083 2.06000 R48 2.06275 -0.00068 -0.00191 0.00000 -0.00191 2.06083 R49 2.06726 -0.00106 -0.00193 0.00000 -0.00193 2.06532 R50 6.92122 0.00029 -0.06455 0.00000 -0.06449 6.85672 R51 2.94753 -0.00376 -0.01450 0.00000 -0.01451 2.93302 R52 2.06824 0.00013 -0.00638 0.00000 -0.00638 2.06186 R53 2.69509 -0.00137 -0.00228 0.00000 -0.00227 2.69282 R54 2.90387 -0.00593 -0.00904 0.00000 -0.00901 2.89486 R55 2.92291 -0.00212 -0.00651 0.00000 -0.00651 2.91640 R56 2.07923 -0.00120 -0.00442 0.00000 -0.00442 2.07481 R57 2.65284 0.00548 0.00628 0.00000 0.00627 2.65911 R58 2.66265 0.00017 -0.00074 0.00000 -0.00074 2.66191 R59 2.89449 -0.00176 -0.00783 0.00000 -0.00785 2.88665 R60 2.07675 -0.00236 -0.00701 0.00000 -0.00701 2.06975 R61 2.70607 0.00086 0.00177 0.00000 0.00177 2.70784 R62 2.92302 -0.01341 -0.01747 0.00000 -0.01746 2.90556 R63 2.08265 -0.00143 -0.00592 0.00000 -0.00592 2.07674 R64 2.68749 -0.00026 0.00054 0.00000 0.00054 2.68803 R65 2.07451 -0.00229 -0.00751 0.00000 -0.00751 2.06700 R66 1.83647 0.00304 0.00411 0.00000 0.00411 1.84058 R67 1.82916 0.00216 0.00393 0.00000 0.00393 1.83309 R68 1.83339 0.00196 0.00421 0.00000 0.00421 1.83760 R69 2.53815 -0.00483 -0.00436 0.00000 -0.00436 2.53379 R70 2.29951 -0.00158 -0.00467 0.00000 -0.00481 2.29470 R71 6.72663 -0.00293 -0.00612 0.00000 -0.00601 6.72063 R72 2.72503 -0.00132 0.00141 0.00000 0.00141 2.72644 R73 4.87954 0.00081 -0.00781 0.00000 -0.00787 4.87166 R74 2.06391 0.00138 0.00017 0.00000 0.00017 2.06408 R75 2.05973 -0.00004 -0.00055 0.00000 -0.00055 2.05917 R76 2.06639 0.00001 -0.00007 0.00000 -0.00007 2.06632 A1 2.17672 0.00016 0.00380 0.00000 0.00381 2.18053 A2 2.14837 0.00148 0.00132 0.00000 0.00133 2.14970 A3 1.94808 -0.00143 -0.00362 0.00000 -0.00361 1.94447 A4 1.92631 0.00194 0.00489 0.00000 0.00492 1.93123 A5 1.94322 -0.00461 -0.00587 0.00000 -0.00584 1.93738 A6 1.97320 0.01030 0.01944 0.00000 0.01946 1.99266 A7 1.86040 -0.00045 -0.00699 0.00000 -0.00698 1.85342 A8 1.92316 -0.00466 -0.00433 0.00000 -0.00424 1.91892 A9 1.83234 -0.00345 -0.00976 0.00000 -0.00981 1.82253 A10 1.93429 -0.00010 0.01153 0.00000 0.01154 1.94584 A11 1.84700 -0.00109 -0.00796 0.00000 -0.00797 1.83903 A12 1.91021 0.00565 0.01549 0.00000 0.01546 1.92567 A13 1.89555 -0.00017 -0.00883 0.00000 -0.00883 1.88672 A14 1.99832 -0.00375 -0.01026 0.00000 -0.01015 1.98816 A15 1.87121 -0.00045 -0.00103 0.00000 -0.00100 1.87021 A16 1.92519 0.00051 -0.00028 0.00000 -0.00028 1.92491 A17 1.88299 -0.00092 -0.00257 0.00000 -0.00257 1.88042 A18 1.97822 0.00086 -0.00010 0.00000 -0.00009 1.97813 A19 1.88017 0.00096 0.00232 0.00000 0.00234 1.88251 A20 1.98650 -0.00186 -0.00155 0.00000 -0.00157 1.98493 A21 1.80130 0.00048 0.00240 0.00000 0.00240 1.80370 A22 2.13215 0.00045 -0.00054 0.00000 -0.00052 2.13163 A23 2.09005 -0.00031 -0.00017 0.00000 -0.00018 2.08987 A24 2.05818 -0.00004 0.00098 0.00000 0.00098 2.05915 A25 1.99724 0.00241 0.00602 0.00000 0.00601 2.00325 A26 2.03155 0.01248 0.01876 0.00000 0.01876 2.05031 A27 1.92435 -0.00385 -0.00763 0.00000 -0.00763 1.91672 A28 1.89106 0.00168 0.00655 0.00000 0.00655 1.89761 A29 2.12398 -0.00715 -0.01135 0.00000 -0.01135 2.11262 A30 2.07793 0.00113 -0.00399 0.00000 -0.00399 2.07394 A31 2.08109 0.00600 0.01539 0.00000 0.01539 2.09648 A32 2.11806 -0.00421 -0.01027 0.00000 -0.01027 2.10779 A33 1.92762 -0.00005 0.00024 0.00000 0.00024 1.92785 A34 1.92519 0.00010 -0.00004 0.00000 -0.00004 1.92515 A35 1.82138 0.00195 0.00825 0.00000 0.00825 1.82963 A36 1.93407 -0.00060 -0.00295 0.00000 -0.00295 1.93113 A37 1.92231 -0.00057 -0.00187 0.00000 -0.00187 1.92044 A38 1.93042 -0.00069 -0.00310 0.00000 -0.00309 1.92733 A39 1.89431 -0.00087 0.00174 0.00000 0.00177 1.89608 A40 1.94618 -0.00181 0.00545 0.00000 0.00553 1.95171 A41 1.89292 0.00499 0.00738 0.00000 0.00726 1.90019 A42 1.92364 0.00172 -0.00097 0.00000 -0.00099 1.92264 A43 1.88183 -0.00267 -0.00723 0.00000 -0.00717 1.87465 A44 1.92340 -0.00134 -0.00668 0.00000 -0.00666 1.91674 A45 1.88237 0.00062 0.00187 0.00000 0.00191 1.88428 A46 1.94490 0.00318 0.00181 0.00000 0.00194 1.94683 A47 2.04002 -0.00796 -0.00831 0.00000 -0.00837 2.03165 A48 1.89124 -0.00060 0.00913 0.00000 0.00908 1.90033 A49 1.78304 0.00349 0.01325 0.00000 0.01328 1.79632 A50 1.91046 0.00161 -0.01516 0.00000 -0.01514 1.89532 A51 1.90620 -0.00410 0.00120 0.00000 0.00133 1.90753 A52 1.88978 0.00229 -0.00222 0.00000 -0.00222 1.88756 A53 1.94872 -0.00098 0.00402 0.00000 0.00402 1.95275 A54 1.88741 0.00057 -0.00268 0.00000 -0.00272 1.88469 A55 1.86800 0.00600 0.01527 0.00000 0.01525 1.88325 A56 1.96224 -0.00385 -0.01553 0.00000 -0.01553 1.94671 A57 1.94888 0.00209 0.00807 0.00000 0.00820 1.95708 A58 1.83405 0.00010 0.01091 0.00000 0.01090 1.84495 A59 1.98918 -0.00269 -0.01216 0.00000 -0.01218 1.97700 A60 1.88228 0.00089 0.00327 0.00000 0.00331 1.88560 A61 1.95076 -0.00072 -0.00864 0.00000 -0.00868 1.94207 A62 1.84867 0.00052 0.00008 0.00000 0.00006 1.84873 A63 1.81690 0.00564 0.00802 0.00000 0.00800 1.82490 A64 1.97131 -0.00704 -0.01775 0.00000 -0.01779 1.95352 A65 1.89307 0.00269 0.01813 0.00000 0.01815 1.91122 A66 1.92858 -0.00107 -0.00357 0.00000 -0.00345 1.92513 A67 1.92230 -0.00109 -0.00450 0.00000 -0.00448 1.91782 A68 1.92847 0.00113 0.00022 0.00000 0.00017 1.92864 A69 2.03958 0.00039 0.00633 0.00000 0.00643 2.04601 A70 2.12574 -0.00893 -0.02134 0.00000 -0.02160 2.10414 A71 1.86384 0.00089 0.00166 0.00000 0.00166 1.86550 A72 1.88624 0.00198 0.00880 0.00000 0.00880 1.89504 A73 2.00484 -0.00012 -0.00561 0.00000 -0.00562 1.99922 A74 2.13024 -0.00125 -0.00069 0.00000 -0.00070 2.12955 A75 1.39858 0.00076 0.01485 0.00000 0.01488 1.41345 A76 2.14758 0.00145 0.00644 0.00000 0.00647 2.15404 A77 2.51982 0.00162 -0.00358 0.00000 -0.00361 2.51621 A78 2.01917 0.00052 -0.00048 0.00000 -0.00046 2.01871 A79 1.82968 0.00082 0.00667 0.00000 0.00668 1.83636 A80 1.93383 -0.00154 -0.00346 0.00000 -0.00345 1.93037 A81 1.92628 0.00037 -0.00286 0.00000 -0.00287 1.92342 A82 1.93209 0.00017 0.00055 0.00000 0.00054 1.93263 A83 1.93416 0.00004 0.00008 0.00000 0.00007 1.93424 A84 1.34182 0.00012 -0.00558 0.00000 -0.00557 1.33624 A85 1.90708 0.00014 -0.00083 0.00000 -0.00082 1.90626 A86 2.65409 -0.00094 0.00129 0.00000 0.00130 2.65538 A87 1.59978 0.00053 0.00303 0.00000 0.00302 1.60280 A88 1.87201 0.00274 0.00459 0.00000 0.00456 1.87657 A89 1.93832 -0.00253 -0.00496 0.00000 -0.00501 1.93331 A90 1.97978 -0.00405 -0.01159 0.00000 -0.01143 1.96835 A91 1.89915 -0.00028 0.00270 0.00000 0.00273 1.90188 A92 1.95152 -0.00235 -0.00692 0.00000 -0.00697 1.94455 A93 1.82263 0.00644 0.01641 0.00000 0.01636 1.83899 A94 1.93914 0.00023 0.00111 0.00000 0.00114 1.94028 A95 1.92421 -0.00261 0.00672 0.00000 0.00677 1.93098 A96 1.94239 -0.00268 -0.01664 0.00000 -0.01666 1.92572 A97 1.81937 0.00016 0.00152 0.00000 0.00152 1.82089 A98 1.93839 0.00042 0.00066 0.00000 0.00069 1.93909 A99 1.89615 0.00476 0.00816 0.00000 0.00812 1.90427 A100 1.92464 0.00055 0.00013 0.00000 0.00010 1.92474 A101 1.92238 -0.00178 -0.00574 0.00000 -0.00570 1.91668 A102 1.92870 0.00118 0.00117 0.00000 0.00115 1.92984 A103 1.90606 -0.00009 -0.00247 0.00000 -0.00246 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3.08269 D200 -2.65748 0.00088 -0.01954 0.00000 -0.01963 -2.67711 D201 -1.61026 0.00346 0.05308 0.00000 0.05309 -1.55717 D202 -1.94684 0.00409 0.05916 0.00000 0.05912 -1.88772 D203 -2.27781 0.00361 0.04944 0.00000 0.04939 -2.22842 D204 0.98847 -0.00219 0.04095 0.00000 0.04100 1.02947 D205 0.65189 -0.00155 0.04702 0.00000 0.04703 0.69893 D206 0.32092 -0.00203 0.03730 0.00000 0.03730 0.35822 D207 1.04345 -0.00087 -0.04027 0.00000 -0.04028 1.00318 D208 3.09904 0.00011 -0.03718 0.00000 -0.03718 3.06186 D209 -1.12845 0.00113 -0.03355 0.00000 -0.03355 -1.16200 Item Value Threshold Converged? Maximum Force 0.013414 0.000450 NO RMS Force 0.002989 0.000300 NO Maximum Displacement 0.424129 0.001800 NO RMS Displacement 0.098640 0.001200 NO Predicted change in Energy=-3.516814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 00:48:39 2014, MaxMem= 1048576000 cpu: 1.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.920612 0.104993 1.511993 2 6 0 -3.343158 -1.411847 -0.203301 3 6 0 -4.479291 -0.815031 -1.057402 4 6 0 -4.644825 0.688993 -0.800923 5 6 0 -4.449082 0.994681 0.663685 6 1 0 -5.395745 -1.322486 -0.719456 7 1 0 -3.859809 1.212315 -1.361880 8 1 0 -4.684014 1.997124 1.011105 9 1 0 -3.292206 -2.493475 -0.332698 10 8 0 -3.576171 -1.188056 1.185462 11 8 0 -2.063835 -0.832214 -0.446589 12 8 0 -4.296798 -1.147073 -2.417855 13 1 0 -3.939434 -0.381506 -2.898973 14 8 0 -5.840295 1.220997 -1.338680 15 1 0 -6.595438 0.769935 -0.926544 16 6 0 -3.454908 0.465267 2.904215 17 8 0 -4.005264 -0.089138 3.973053 18 8 0 -2.542827 1.267591 3.030902 19 6 0 -5.114798 -1.011446 3.841339 20 1 0 -5.932727 -0.547937 3.284084 21 1 0 -4.787548 -1.929930 3.351542 22 1 0 -5.429142 -1.216959 4.863214 23 6 0 -0.347392 -0.210889 -1.934457 24 6 0 0.989597 -0.930497 -0.015392 25 6 0 0.970390 -2.276646 -0.752290 26 6 0 -0.484784 -2.619119 -1.153954 27 6 0 -1.296498 -1.352329 -1.553559 28 1 0 0.237431 -0.518645 -2.810717 29 1 0 1.321538 -3.050883 -0.058835 30 1 0 -0.405306 -3.261484 -2.034040 31 1 0 -1.963631 -1.573461 -2.386850 32 1 0 0.323400 -1.011648 0.857271 33 8 0 0.526461 0.136960 -0.855585 34 8 0 2.210674 -0.550879 0.556882 35 8 0 1.750574 -2.243266 -1.931626 36 1 0 2.675331 -2.425291 -1.666118 37 8 0 -1.170180 -3.381478 -0.177130 38 1 0 -1.180026 -2.881117 0.654875 39 6 0 -1.175444 1.004371 -2.342049 40 8 0 -0.947356 2.111357 -1.604223 41 8 0 -1.990470 0.955352 -3.237318 42 6 0 -1.638780 3.311166 -2.040350 43 1 0 -1.171665 4.127098 -1.488639 44 1 0 -1.519433 3.453680 -3.114935 45 1 0 -2.703244 3.240833 -1.802763 46 6 0 3.786043 1.280452 0.247055 47 6 0 5.329711 0.341982 1.781778 48 6 0 5.005855 -1.087187 1.297680 49 6 0 4.484075 -1.054502 -0.137618 50 6 0 3.287234 -0.097592 -0.263985 51 1 0 4.629958 1.576667 -0.377876 52 1 0 4.244311 -1.534907 1.945138 53 1 0 5.288079 -0.674259 -0.783147 54 1 0 2.974492 -0.024988 -1.309614 55 1 0 5.513328 0.361939 2.864076 56 8 0 4.221439 1.189953 1.600866 57 8 0 6.429126 0.862162 1.071198 58 1 0 7.066531 0.131225 0.981159 59 8 0 6.194503 -1.886384 1.256740 60 1 0 6.345612 -2.279215 2.130699 61 8 0 4.105840 -2.357757 -0.564012 62 1 0 4.872099 -2.938849 -0.419885 63 6 0 2.686685 2.347269 0.244659 64 8 0 2.675718 3.314814 -0.683536 65 8 0 1.799044 2.348781 1.073288 66 6 0 3.693709 3.492458 -1.690374 67 1 0 3.821209 2.602213 -2.310250 68 1 0 3.327203 4.307042 -2.314476 69 1 0 4.643343 3.781120 -1.231573 70 19 0 -0.714007 1.775332 1.114243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1410680 0.0558767 0.0554599 Leave Link 202 at Fri Oct 17 00:48:39 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5970.8457956437 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 00:48:39 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= 668 RedAO= T EigKep= 1.09D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 646 648 652 652 653 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 00:48:41 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 00:48:41 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Lowest energy guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= 0.003413 -0.006236 0.008205 Rot= 1.000000 -0.000543 0.000159 0.000204 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.007417 0.012634 -0.015951 Rot= 0.999999 0.001031 -0.000284 -0.000390 Ang= 0.13 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.32D-01 Max alpha theta= 3.765 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Oct 17 00:48:43 2014, MaxMem= 1048576000 cpu: 15.6 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99352811682 DIIS: error= 2.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99352811682 IErMin= 1 ErrMin= 2.43D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-05 BMatP= 6.82D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 120.799 Goal= None Shift= 0.000 RMSDP=2.92D-05 MaxDP=3.00D-03 OVMax= 1.56D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.92D-05 CP: 1.00D+00 E= -2771.99359760845 Delta-E= -0.000069491631 Rises=F Damp=F DIIS: error= 8.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99359760845 IErMin= 2 ErrMin= 8.07D-05 ErrMax= 8.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 6.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D+00 0.782D+00 Coeff: 0.218D+00 0.782D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=9.90D-06 MaxDP=7.56D-04 DE=-6.95D-05 OVMax= 6.85D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.42D-06 CP: 1.00D+00 8.99D-01 E= -2771.99359621832 Delta-E= 0.000001390134 Rises=F Damp=F DIIS: error= 7.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99359760845 IErMin= 3 ErrMin= 7.88D-05 ErrMax= 7.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 1.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.938D-03 0.521D+00 0.480D+00 Coeff: -0.938D-03 0.521D+00 0.480D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.37D-06 MaxDP=3.89D-04 DE= 1.39D-06 OVMax= 5.09D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.75D-06 CP: 1.00D+00 9.72D-01 5.14D-01 E= -2771.99360786495 Delta-E= -0.000011646634 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99360786495 IErMin= 4 ErrMin= 2.09D-05 ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-07 BMatP= 1.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.758D-02 0.275D+00 0.274D+00 0.459D+00 Coeff: -0.758D-02 0.275D+00 0.274D+00 0.459D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=9.55D-05 DE=-1.16D-05 OVMax= 1.65D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.30D-07 CP: 1.00D+00 9.76D-01 5.27D-01 5.31D-01 E= -2771.99360817967 Delta-E= -0.000000314716 Rises=F Damp=F DIIS: error= 7.79D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99360817967 IErMin= 5 ErrMin= 7.79D-06 ErrMax= 7.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-08 BMatP= 4.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-02 0.957D-01 0.101D+00 0.303D+00 0.505D+00 Coeff: -0.488D-02 0.957D-01 0.101D+00 0.303D+00 0.505D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.88D-07 MaxDP=3.25D-05 DE=-3.15D-07 OVMax= 5.84D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.41D-07 CP: 1.00D+00 9.77D-01 5.26D-01 6.00D-01 6.21D-01 E= -2771.99360823640 Delta-E= -0.000000056734 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99360823640 IErMin= 6 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-09 BMatP= 7.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-02 0.342D-01 0.365D-01 0.135D+00 0.281D+00 0.515D+00 Coeff: -0.211D-02 0.342D-01 0.365D-01 0.135D+00 0.281D+00 0.515D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=7.01D-06 DE=-5.67D-08 OVMax= 9.39D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.18D-08 CP: 1.00D+00 9.77D-01 5.27D-01 6.14D-01 6.50D-01 CP: 6.63D-01 E= -2771.99360823945 Delta-E= -0.000000003045 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99360823945 IErMin= 7 ErrMin= 2.29D-07 ErrMax= 2.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 4.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-03 0.166D-02 0.178D-02 0.162D-01 0.519D-01 0.219D+00 Coeff-Com: 0.710D+00 Coeff: -0.218D-03 0.166D-02 0.178D-02 0.162D-01 0.519D-01 0.219D+00 Coeff: 0.710D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=2.44D-06 DE=-3.04D-09 OVMax= 4.90D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.32D-08 CP: 1.00D+00 9.77D-01 5.27D-01 6.14D-01 6.59D-01 CP: 7.09D-01 8.13D-01 E= -2771.99360823971 Delta-E= -0.000000000258 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99360823971 IErMin= 8 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-11 BMatP= 2.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D-04-0.208D-02-0.224D-02-0.247D-02 0.641D-02 0.913D-01 Coeff-Com: 0.453D+00 0.456D+00 Coeff: 0.468D-04-0.208D-02-0.224D-02-0.247D-02 0.641D-02 0.913D-01 Coeff: 0.453D+00 0.456D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=1.23D-06 DE=-2.58D-10 OVMax= 2.56D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.17D-09 CP: 1.00D+00 9.77D-01 5.27D-01 6.15D-01 6.61D-01 CP: 7.20D-01 8.38D-01 5.22D-01 E= -2771.99360823996 Delta-E= -0.000000000255 Rises=F Damp=F DIIS: error= 5.64D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99360823996 IErMin= 9 ErrMin= 5.64D-08 ErrMax= 5.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-12 BMatP= 8.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D-04-0.135D-02-0.145D-02-0.305D-02-0.173D-02 0.293D-01 Coeff-Com: 0.185D+00 0.252D+00 0.542D+00 Coeff: 0.483D-04-0.135D-02-0.145D-02-0.305D-02-0.173D-02 0.293D-01 Coeff: 0.185D+00 0.252D+00 0.542D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.77D-09 MaxDP=2.59D-07 DE=-2.55D-10 OVMax= 5.56D-07 SCF Done: E(RB3LYP) = -2771.99360824 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0072 KE= 2.752263022361D+03 PE=-1.842110621126D+04 EE= 6.926003785012D+03 Leave Link 502 at Fri Oct 17 00:51:13 2014, MaxMem= 1048576000 cpu: 1196.0 (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 Fri Oct 17 00:51:14 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 00:51:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Fri Oct 17 00:52:07 2014, MaxMem= 1048576000 cpu: 428.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.99228667D-01 4.15188603D-01 7.68397342D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079447 -0.000005184 0.000621642 2 6 -0.001763433 -0.000764600 0.000361944 3 6 0.000544875 0.000372303 0.000676464 4 6 0.000133833 0.000224778 -0.000073328 5 6 0.000331468 0.000164995 0.000534149 6 1 0.000075196 -0.000112038 -0.000492986 7 1 0.000480591 0.000111078 -0.000132346 8 1 0.000665244 -0.000077832 -0.000235571 9 1 -0.000566874 0.000613670 -0.000057825 10 8 -0.000711375 -0.001384337 0.000207170 11 8 0.000823717 0.001378534 -0.001319900 12 8 -0.000246727 -0.000641846 -0.000216919 13 1 0.000075797 0.000893774 0.000372400 14 8 -0.000585869 0.000025295 0.000037636 15 1 -0.000257270 0.000006456 0.000180378 16 6 -0.001196843 0.002252038 -0.000123831 17 8 -0.000382473 -0.001957098 -0.000488599 18 8 0.000951668 0.000053991 0.000471132 19 6 0.000267719 0.000463878 0.000181972 20 1 -0.000014036 0.000012688 -0.000114741 21 1 -0.000021087 -0.000097449 -0.000079015 22 1 -0.000201924 -0.000065022 -0.000008957 23 6 0.000876901 0.000602100 -0.001110654 24 6 0.002011033 -0.000920609 -0.001085836 25 6 -0.000626401 -0.000422635 0.000440288 26 6 0.000544153 -0.000470616 -0.001754288 27 6 0.000085789 0.000197072 0.000393963 28 1 0.000338476 -0.000271467 0.000625177 29 1 0.000176395 0.000028410 0.000104169 30 1 -0.000098160 -0.000459679 0.000296900 31 1 0.000071511 0.000442684 -0.000035083 32 1 -0.000115291 -0.000292911 0.000441982 33 8 -0.001063832 -0.000202603 0.001744295 34 8 -0.000588144 0.000241779 0.000508026 35 8 -0.000594705 0.001245012 -0.000158173 36 1 0.000695024 -0.000303231 -0.000230185 37 8 0.002803608 -0.001848268 0.001453662 38 1 -0.000965200 0.000774412 -0.000100920 39 6 -0.002824246 0.001232883 0.000836568 40 8 0.001221417 -0.000033833 -0.003398008 41 8 0.000325746 -0.000612287 -0.000902829 42 6 -0.000937830 0.000830694 -0.000014975 43 1 -0.000008407 0.000115908 -0.000170423 44 1 0.000511252 -0.000657366 -0.000059025 45 1 -0.000044710 0.000118657 -0.000295913 46 6 -0.000475851 0.000648630 0.001005265 47 6 -0.000133134 0.001128087 -0.000346637 48 6 0.000108689 0.000166708 0.000083851 49 6 -0.000679777 0.000546246 -0.000201366 50 6 0.000498419 -0.000783065 -0.001165734 51 1 0.000731618 0.001682180 -0.001539990 52 1 -0.000081919 0.000013186 -0.000000824 53 1 -0.000090047 0.000256856 -0.000078314 54 1 -0.000285432 -0.000083287 0.000151444 55 1 -0.000043697 -0.000362384 0.000151386 56 8 -0.002055045 -0.000048385 -0.000125849 57 8 0.000504748 -0.001085533 0.000366308 58 1 0.000814590 -0.000197165 -0.000527883 59 8 -0.000054223 0.000032097 -0.000203785 60 1 0.000261499 0.000032359 0.000254578 61 8 -0.000178859 -0.000339078 -0.000275772 62 1 0.000067171 -0.000133595 0.000350260 63 6 -0.000249316 0.002653044 0.001174061 64 8 -0.000345987 -0.002194347 -0.002812239 65 8 0.000008322 -0.001069570 0.000827900 66 6 0.000625430 0.000205291 0.001974723 67 1 -0.000396018 -0.001623161 0.000300163 68 1 0.000359844 0.000520211 0.000255791 69 1 0.000155578 -0.000364871 -0.000104782 70 19 0.000657373 -0.000402634 0.002657858 ------------------------------------------------------------------- Cartesian Forces: Max 0.003398008 RMS 0.000845852 Leave Link 716 at Fri Oct 17 00:52:08 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 0.008092676 RMS 0.000942596 Search for a local minimum. Step number 12 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .94260D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 11 10 12 ITU= 0 -1 0 0 1 0 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00312 0.00396 0.00499 0.00503 0.00593 Eigenvalues --- 0.00629 0.00669 0.00700 0.00991 0.01069 Eigenvalues --- 0.01136 0.01207 0.01275 0.01342 0.01382 Eigenvalues --- 0.01505 0.01524 0.01533 0.01543 0.01591 Eigenvalues --- 0.01606 0.01655 0.01661 0.01668 0.01686 Eigenvalues --- 0.01757 0.01929 0.02061 0.02220 0.02246 Eigenvalues --- 0.02305 0.02383 0.02511 0.02837 0.03005 Eigenvalues --- 0.03143 0.03263 0.03581 0.03622 0.03698 Eigenvalues --- 0.03878 0.03923 0.04134 0.04267 0.04381 Eigenvalues --- 0.04583 0.04673 0.04739 0.04820 0.04891 Eigenvalues --- 0.04994 0.05070 0.05130 0.05160 0.05269 Eigenvalues --- 0.05370 0.05493 0.05751 0.05806 0.06099 Eigenvalues --- 0.06260 0.06390 0.06427 0.06563 0.06622 Eigenvalues --- 0.06888 0.06954 0.07053 0.07060 0.07202 Eigenvalues --- 0.07726 0.07814 0.07902 0.08061 0.08752 Eigenvalues --- 0.08987 0.09482 0.09537 0.10022 0.10073 Eigenvalues --- 0.10287 0.10384 0.10700 0.10832 0.10873 Eigenvalues --- 0.10931 0.11683 0.12014 0.13163 0.13990 Eigenvalues --- 0.14425 0.14860 0.15249 0.15539 0.15861 Eigenvalues --- 0.15917 0.15960 0.15962 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.16108 0.16167 0.16194 0.16402 0.16849 Eigenvalues --- 0.17281 0.17409 0.18038 0.18143 0.18451 Eigenvalues --- 0.18741 0.18995 0.19753 0.19937 0.20538 Eigenvalues --- 0.20898 0.21711 0.21950 0.22769 0.22858 Eigenvalues --- 0.23323 0.23941 0.24431 0.24806 0.24864 Eigenvalues --- 0.24936 0.25445 0.25920 0.25962 0.26347 Eigenvalues --- 0.26560 0.26703 0.26778 0.27066 0.27887 Eigenvalues --- 0.28540 0.29472 0.30412 0.30788 0.31361 Eigenvalues --- 0.31420 0.31569 0.31632 0.31754 0.31782 Eigenvalues --- 0.31800 0.31830 0.31848 0.31853 0.32062 Eigenvalues --- 0.32122 0.32481 0.33482 0.33809 0.33993 Eigenvalues --- 0.34045 0.34064 0.34205 0.34230 0.34276 Eigenvalues --- 0.34404 0.34495 0.34545 0.36302 0.37439 Eigenvalues --- 0.39340 0.39674 0.40579 0.41226 0.41469 Eigenvalues --- 0.42257 0.42473 0.43436 0.43473 0.43661 Eigenvalues --- 0.43787 0.44137 0.44524 0.44979 0.45147 Eigenvalues --- 0.45492 0.45569 0.46736 0.47090 0.54087 Eigenvalues --- 0.54519 0.55343 0.56441 0.57528 0.57634 Eigenvalues --- 0.57745 0.57854 0.58216 0.58339 0.75888 Eigenvalues --- 0.79292 0.97996 0.99730 2.13745 RFO step: Lambda=-3.08026614D-03 EMin= 3.11646112D-03 Quartic linear search produced a step of -0.02281. Iteration 1 RMS(Cart)= 0.09338219 RMS(Int)= 0.00187853 Iteration 2 RMS(Cart)= 0.00394602 RMS(Int)= 0.00010678 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00010674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010674 ITry= 1 IFail=0 DXMaxC= 4.62D-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 2.52860 -0.00053 -0.00006 0.00088 0.00084 2.52944 R2 2.60291 0.00037 -0.00003 0.00148 0.00146 2.60437 R3 2.85653 -0.00016 -0.00009 0.00089 0.00080 2.85732 R4 2.91317 -0.00019 0.00012 -0.00462 -0.00451 2.90866 R5 2.06080 -0.00063 -0.00010 0.00255 0.00245 2.06326 R6 2.69446 0.00055 0.00001 -0.00010 -0.00011 2.69435 R7 2.69366 0.00233 0.00007 0.00105 0.00113 2.69479 R8 2.90014 0.00084 -0.00007 0.00472 0.00464 2.90478 R9 2.08008 -0.00016 -0.00006 0.00154 0.00148 2.08156 R10 2.66873 -0.00023 0.00003 -0.00252 -0.00249 2.66624 R11 2.85144 0.00042 -0.00002 0.00119 0.00119 2.85264 R12 2.07422 0.00046 -0.00014 0.00460 0.00446 2.07868 R13 2.67338 0.00064 0.00004 -0.00056 -0.00052 2.67286 R14 2.05345 -0.00029 -0.00005 0.00114 0.00109 2.05454 R15 2.72848 0.00159 0.00007 -0.00026 -0.00019 2.72829 R16 1.83729 0.00054 0.00006 -0.00086 -0.00080 1.83649 R17 1.83562 0.00027 0.00005 -0.00087 -0.00082 1.83480 R18 2.50178 0.00042 -0.00004 0.00125 0.00121 2.50299 R19 2.30799 0.00080 0.00000 0.00235 0.00234 2.31034 R20 2.73786 -0.00024 0.00003 0.00068 0.00071 2.73857 R21 2.06524 0.00008 0.00000 0.00006 0.00006 2.06530 R22 2.06197 0.00010 0.00001 -0.00021 -0.00021 2.06177 R23 2.05735 0.00006 -0.00001 0.00034 0.00033 2.05768 R24 2.89614 -0.00034 -0.00009 0.00382 0.00369 2.89982 R25 2.07402 -0.00024 -0.00007 0.00155 0.00148 2.07550 R26 2.70474 0.00054 -0.00008 0.00173 0.00175 2.70649 R27 2.88371 0.00137 -0.00014 0.00748 0.00745 2.89116 R28 2.90029 -0.00073 -0.00001 -0.00301 -0.00301 2.89728 R29 2.08037 0.00044 -0.00005 0.00292 0.00287 2.08324 R30 2.71219 -0.00008 -0.00006 0.00286 0.00303 2.71522 R31 2.64740 -0.00070 -0.00004 -0.00409 -0.00414 2.64326 R32 2.92520 0.00008 0.00004 -0.00054 -0.00052 2.92468 R33 2.07322 0.00011 -0.00007 0.00176 0.00170 2.07492 R34 2.67290 0.00040 0.00001 0.00170 0.00171 2.67461 R35 2.94174 0.00313 -0.00001 0.00653 0.00645 2.94819 R36 2.06448 0.00002 -0.00009 0.00268 0.00259 2.06707 R37 2.67591 0.00063 0.00002 -0.00065 -0.00063 2.67528 R38 2.06001 -0.00011 -0.00013 0.00395 0.00381 2.06382 R39 2.69793 -0.00007 -0.00005 -0.00030 -0.00045 2.69748 R40 1.85039 0.00065 0.00004 -0.00013 -0.00009 1.85030 R41 1.83478 0.00033 0.00005 -0.00070 -0.00066 1.83412 R42 2.55066 -0.00117 -0.00005 -0.00071 -0.00070 2.54996 R43 2.28975 0.00047 -0.00001 0.00083 0.00082 2.29057 R44 6.74853 0.00027 -0.00003 0.03599 0.03587 6.78441 R45 2.74356 -0.00015 0.00000 0.00117 0.00125 2.74481 R46 5.19500 0.00127 -0.00047 0.08792 0.08755 5.28255 R47 2.06000 -0.00001 -0.00001 -0.00004 -0.00005 2.05995 R48 2.06083 0.00003 -0.00002 0.00069 0.00067 2.06150 R49 2.06532 -0.00003 -0.00002 0.00050 0.00048 2.06580 R50 6.85672 0.00109 -0.00073 0.10472 0.10387 6.96059 R51 2.93302 0.00091 -0.00016 0.00158 0.00137 2.93439 R52 2.06186 0.00191 -0.00007 0.00690 0.00683 2.06868 R53 2.69282 -0.00051 -0.00003 -0.00072 -0.00075 2.69207 R54 2.89486 -0.00147 -0.00010 -0.00176 -0.00194 2.89292 R55 2.91640 -0.00032 -0.00007 0.00373 0.00364 2.92004 R56 2.07481 0.00013 -0.00005 0.00174 0.00169 2.07650 R57 2.65911 0.00107 0.00007 0.00105 0.00112 2.66023 R58 2.66191 0.00064 -0.00001 0.00260 0.00259 2.66451 R59 2.88665 0.00000 -0.00009 0.00480 0.00471 2.89136 R60 2.06975 0.00005 -0.00008 0.00228 0.00220 2.07195 R61 2.70784 0.00013 0.00002 0.00035 0.00037 2.70821 R62 2.90556 -0.00076 -0.00020 -0.00117 -0.00136 2.90419 R63 2.07674 0.00007 -0.00007 0.00237 0.00231 2.07904 R64 2.68803 0.00044 0.00001 0.00085 0.00086 2.68889 R65 2.06700 -0.00007 -0.00009 0.00237 0.00229 2.06929 R66 1.84058 0.00073 0.00005 0.00034 0.00039 1.84097 R67 1.83309 0.00026 0.00004 -0.00074 -0.00070 1.83239 R68 1.83760 0.00019 0.00005 -0.00085 -0.00080 1.83680 R69 2.53379 -0.00222 -0.00005 -0.00194 -0.00199 2.53180 R70 2.29470 0.00036 -0.00005 0.00255 0.00264 2.29734 R71 6.72063 -0.00006 -0.00007 0.01811 0.01795 6.73858 R72 2.72644 -0.00131 0.00002 -0.00207 -0.00205 2.72439 R73 4.87166 -0.00058 -0.00009 0.03255 0.03258 4.90425 R74 2.06408 0.00111 0.00000 0.00286 0.00287 2.06694 R75 2.05917 0.00012 -0.00001 0.00039 0.00038 2.05956 R76 2.06632 -0.00001 0.00000 0.00007 0.00007 2.06638 A1 2.18053 -0.00027 0.00004 -0.00332 -0.00341 2.17713 A2 2.14970 0.00088 0.00001 0.00085 0.00089 2.15059 A3 1.94447 -0.00056 -0.00004 0.00099 0.00099 1.94546 A4 1.93123 0.00132 0.00005 0.00341 0.00352 1.93475 A5 1.93738 -0.00037 -0.00007 -0.00342 -0.00367 1.93371 A6 1.99266 -0.00352 0.00022 -0.01360 -0.01333 1.97933 A7 1.85342 -0.00090 -0.00008 0.00098 0.00095 1.85437 A8 1.91892 0.00097 -0.00005 0.00922 0.00915 1.92807 A9 1.82253 0.00271 -0.00011 0.00440 0.00427 1.82681 A10 1.94584 -0.00035 0.00013 -0.00636 -0.00635 1.93948 A11 1.83903 0.00030 -0.00009 0.00465 0.00459 1.84362 A12 1.92567 0.00030 0.00018 -0.00596 -0.00573 1.91993 A13 1.88672 0.00001 -0.00010 0.00532 0.00523 1.89195 A14 1.98816 -0.00016 -0.00012 0.00249 0.00238 1.99054 A15 1.87021 -0.00006 -0.00001 0.00071 0.00067 1.87088 A16 1.92491 0.00018 0.00000 0.00340 0.00329 1.92821 A17 1.88042 -0.00011 -0.00003 -0.00267 -0.00269 1.87773 A18 1.97813 0.00004 0.00000 0.00161 0.00165 1.97978 A19 1.88251 0.00026 0.00003 -0.00436 -0.00432 1.87818 A20 1.98493 -0.00058 -0.00002 0.00010 0.00012 1.98505 A21 1.80370 0.00026 0.00003 0.00110 0.00112 1.80482 A22 2.13163 -0.00002 -0.00001 0.00013 0.00002 2.13165 A23 2.08987 -0.00001 0.00000 -0.00024 -0.00019 2.08968 A24 2.05915 0.00006 0.00001 -0.00013 -0.00007 2.05908 A25 2.00325 0.00064 0.00007 -0.00916 -0.00931 1.99394 A26 2.05031 0.00131 0.00021 0.00621 0.00642 2.05674 A27 1.91672 -0.00145 -0.00009 -0.00063 -0.00072 1.91601 A28 1.89761 0.00012 0.00007 -0.00134 -0.00126 1.89635 A29 2.11262 -0.00294 -0.00013 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-1.31314 D162 0.92987 0.00014 -0.00007 -0.00134 -0.00142 0.92845 D163 -1.16841 0.00019 0.00001 -0.00350 -0.00350 -1.17191 D164 2.96111 0.00024 -0.00006 -0.00157 -0.00163 2.95948 D165 -1.17914 -0.00058 -0.00011 -0.00978 -0.00989 -1.18903 D166 3.00576 -0.00054 -0.00003 -0.01194 -0.01197 2.99379 D167 0.85210 -0.00049 -0.00010 -0.01000 -0.01010 0.84200 D168 -1.02545 -0.00015 0.00011 -0.00628 -0.00616 -1.03162 D169 -3.11350 0.00013 0.00005 -0.00118 -0.00112 -3.11463 D170 1.09625 -0.00066 -0.00002 -0.00176 -0.00178 1.09448 D171 -0.70755 0.00032 -0.00007 0.01867 0.01860 -0.68895 D172 1.45262 -0.00041 -0.00018 0.01413 0.01395 1.46657 D173 -2.83245 0.00037 -0.00010 0.01633 0.01623 -2.81621 D174 -0.94866 -0.00022 0.00004 0.00320 0.00324 -0.94542 D175 1.10962 -0.00026 0.00009 0.00116 0.00126 1.11087 D176 -3.07945 -0.00019 0.00031 0.00246 0.00277 -3.07668 D177 1.15748 -0.00010 -0.00006 0.00537 0.00531 1.16279 D178 -3.06743 -0.00014 -0.00001 0.00334 0.00333 -3.06410 D179 -0.97331 -0.00007 0.00021 0.00463 0.00484 -0.96847 D180 -3.03366 0.00004 0.00002 0.00371 0.00373 -3.02993 D181 -0.97539 0.00001 0.00007 0.00168 0.00175 -0.97364 D182 1.11873 0.00008 0.00029 0.00297 0.00326 1.12199 D183 1.50740 -0.00020 0.00001 -0.00623 -0.00621 1.50118 D184 -2.69416 -0.00008 0.00002 -0.00497 -0.00495 -2.69911 D185 -0.62971 -0.00013 0.00003 -0.00540 -0.00537 -0.63508 D186 -1.08309 -0.00016 0.00010 0.00831 0.00846 -1.07464 D187 0.98271 -0.00003 0.00011 0.00247 0.00256 0.98527 D188 3.06486 0.00011 0.00011 0.01134 0.01147 3.07634 D189 3.13954 -0.00015 0.00006 0.00907 0.00916 -3.13449 D190 -1.07784 -0.00002 0.00006 0.00323 0.00326 -1.07458 D191 1.00431 0.00012 0.00007 0.01210 0.01218 1.01649 D192 1.05656 -0.00033 0.00008 0.00676 0.00687 1.06344 D193 3.12237 -0.00020 0.00008 0.00093 0.00097 3.12334 D194 -1.07866 -0.00006 0.00009 0.00979 0.00989 -1.06877 D195 -0.94378 0.00012 -0.00023 0.01901 0.01877 -0.92501 D196 -3.08568 0.00030 -0.00008 0.02161 0.02153 -3.06415 D197 1.13378 0.00016 -0.00003 0.02040 0.02037 1.15414 D198 -0.06082 -0.00006 -0.00028 -0.00442 -0.00455 -0.06537 D199 3.08269 -0.00015 -0.00013 0.03488 0.03489 3.11758 D200 -2.67711 -0.00003 -0.00022 0.04210 0.04159 -2.63551 D201 -1.55717 0.00088 0.00060 0.00201 0.00272 -1.55445 D202 -1.88772 0.00103 0.00067 -0.00047 0.00045 -1.88726 D203 -2.22842 0.00116 0.00056 0.00992 0.01058 -2.21784 D204 1.02947 -0.00149 0.00046 -0.05339 -0.05307 0.97640 D205 0.69893 -0.00135 0.00053 -0.05588 -0.05533 0.64359 D206 0.35822 -0.00122 0.00042 -0.04548 -0.04521 0.31301 D207 1.00318 -0.00016 -0.00046 0.05779 0.05733 1.06051 D208 3.06186 0.00041 -0.00042 0.05907 0.05865 3.12051 D209 -1.16200 0.00089 -0.00038 0.06180 0.06142 -1.10058 Item Value Threshold Converged? Maximum Force 0.008093 0.000450 NO RMS Force 0.000943 0.000300 NO Maximum Displacement 0.462206 0.001800 NO RMS Displacement 0.094911 0.001200 NO Predicted change in Energy=-1.819713D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 00:52:08 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.851055 0.042743 1.538579 2 6 0 -3.374189 -1.412229 -0.250740 3 6 0 -4.474270 -0.715944 -1.071794 4 6 0 -4.549720 0.782694 -0.738312 5 6 0 -4.314479 1.008232 0.735641 6 1 0 -5.419753 -1.188993 -0.762566 7 1 0 -3.739168 1.286168 -1.285577 8 1 0 -4.460441 2.011725 1.127727 9 1 0 -3.368362 -2.487233 -0.441587 10 8 0 -3.610369 -1.256433 1.146695 11 8 0 -2.075822 -0.861318 -0.461150 12 8 0 -4.299465 -0.991457 -2.444459 13 1 0 -3.888923 -0.227802 -2.883478 14 8 0 -5.717477 1.410481 -1.231068 15 1 0 -6.491904 0.987656 -0.825858 16 6 0 -3.335479 0.303787 2.935816 17 8 0 -3.885544 -0.289902 3.984303 18 8 0 -2.357033 1.023002 3.077486 19 6 0 -5.064789 -1.119156 3.836405 20 1 0 -5.864521 -0.559508 3.344803 21 1 0 -4.824147 -2.022213 3.273423 22 1 0 -5.356736 -1.370901 4.854759 23 6 0 -0.354698 -0.218084 -1.922763 24 6 0 0.960182 -0.922378 0.013549 25 6 0 0.979419 -2.253648 -0.746698 26 6 0 -0.465535 -2.631455 -1.152490 27 6 0 -1.295469 -1.375380 -1.561698 28 1 0 0.272300 -0.526850 -2.770004 29 1 0 1.356119 -3.029521 -0.067199 30 1 0 -0.366950 -3.282208 -2.026162 31 1 0 -1.954374 -1.598311 -2.403653 32 1 0 0.299003 -1.035555 0.888375 33 8 0 0.464155 0.148272 -0.806298 34 8 0 2.172754 -0.525347 0.586737 35 8 0 1.757865 -2.165454 -1.925444 36 1 0 2.687029 -2.336854 -1.668559 37 8 0 -1.134551 -3.398497 -0.168486 38 1 0 -1.192128 -2.871346 0.644418 39 6 0 -1.191239 0.978880 -2.379031 40 8 0 -0.969615 2.116331 -1.687712 41 8 0 -1.984924 0.895565 -3.291367 42 6 0 -1.676270 3.290059 -2.170140 43 1 0 -1.226592 4.129083 -1.639013 44 1 0 -1.547625 3.399880 -3.247845 45 1 0 -2.742193 3.211027 -1.940805 46 6 0 3.738553 1.311115 0.269234 47 6 0 5.265186 0.383498 1.823410 48 6 0 4.953090 -1.049539 1.336888 49 6 0 4.441961 -1.023225 -0.105012 50 6 0 3.243950 -0.070067 -0.239616 51 1 0 4.593200 1.604905 -0.348533 52 1 0 4.189513 -1.502972 1.979933 53 1 0 5.249310 -0.640273 -0.746833 54 1 0 2.927141 -0.006796 -1.285893 55 1 0 5.433823 0.402969 2.909055 56 8 0 4.151985 1.223117 1.629662 57 8 0 6.376495 0.906144 1.130647 58 1 0 7.012722 0.174401 1.036674 59 8 0 6.147451 -1.840998 1.306418 60 1 0 6.296540 -2.227387 2.183180 61 8 0 4.072212 -2.330141 -0.529148 62 1 0 4.835099 -2.908018 -0.359358 63 6 0 2.645478 2.382363 0.235114 64 8 0 2.637650 3.280736 -0.758794 65 8 0 1.753567 2.419110 1.060383 66 6 0 3.660613 3.345316 -1.772613 67 1 0 3.715341 2.417128 -2.348657 68 1 0 3.350285 4.156979 -2.430428 69 1 0 4.632338 3.582835 -1.330977 70 19 0 -0.772124 1.822944 1.085229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1403750 0.0571635 0.0562130 Leave Link 202 at Fri Oct 17 00:52:08 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5990.6960578182 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 00:52:08 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= 668 RedAO= T EigKep= 1.09D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 645 646 649 649 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 00:52:09 2014, MaxMem= 1048576000 cpu: 12.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 00:52:10 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.003113 0.002951 0.003110 Rot= 0.999996 -0.002373 -0.000219 -0.001421 Ang= -0.32 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81362040880 Leave Link 401 at Fri Oct 17 00:52:22 2014, MaxMem= 1048576000 cpu: 96.5 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.95493577388 DIIS: error= 3.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.95493577388 IErMin= 1 ErrMin= 3.55D-03 ErrMax= 3.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-02 BMatP= 2.15D-02 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.898 Goal= None Shift= 0.000 GapD= 0.898 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.86D-04 MaxDP=2.64D-02 OVMax= 2.68D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.86D-04 CP: 1.00D+00 E= -2771.99429839224 Delta-E= -0.039362618360 Rises=F Damp=F DIIS: error= 5.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99429839224 IErMin= 2 ErrMin= 5.20D-04 ErrMax= 5.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-04 BMatP= 2.15D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.20D-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= 0.206 Goal= None Shift= 0.000 RMSDP=9.88D-05 MaxDP=7.82D-03 DE=-3.94D-02 OVMax= 1.38D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 9.79D-05 CP: 9.99D-01 1.03D+00 E= -2771.99382253016 Delta-E= 0.000475862078 Rises=F Damp=F DIIS: error= 8.57D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99429839224 IErMin= 2 ErrMin= 5.20D-04 ErrMax= 8.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 6.07D-04 IDIUse=3 WtCom= 2.55D-01 WtEn= 7.45D-01 Coeff-Com: -0.488D-01 0.667D+00 0.381D+00 Coeff-En: 0.000D+00 0.634D+00 0.366D+00 Coeff: -0.124D-01 0.643D+00 0.370D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=5.97D-05 MaxDP=6.04D-03 DE= 4.76D-04 OVMax= 1.18D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.44D-05 CP: 9.99D-01 1.06D+00 4.53D-01 E= -2771.99502411826 Delta-E= -0.001201588100 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99502411826 IErMin= 4 ErrMin= 1.27D-04 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-05 BMatP= 6.07D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: -0.190D-01 0.208D+00 0.188D+00 0.623D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.190D-01 0.208D+00 0.188D+00 0.624D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=1.22D-03 DE=-1.20D-03 OVMax= 2.10D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.52D-06 CP: 9.99D-01 1.07D+00 4.81D-01 7.01D-01 E= -2771.99505469525 Delta-E= -0.000030576988 Rises=F Damp=F DIIS: error= 6.95D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99505469525 IErMin= 5 ErrMin= 6.95D-05 ErrMax= 6.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 4.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-02 0.553D-01 0.752D-01 0.391D+00 0.484D+00 Coeff: -0.622D-02 0.553D-01 0.752D-01 0.391D+00 0.484D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.94D-06 MaxDP=3.78D-04 DE=-3.06D-05 OVMax= 4.94D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.09D-06 CP: 9.99D-01 1.07D+00 4.86D-01 7.86D-01 6.61D-01 E= -2771.99506266651 Delta-E= -0.000007971266 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99506266651 IErMin= 6 ErrMin= 2.00D-05 ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-07 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.752D-03 0.622D-03 0.155D-01 0.124D+00 0.259D+00 0.602D+00 Coeff: -0.752D-03 0.622D-03 0.155D-01 0.124D+00 0.259D+00 0.602D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=1.47D-04 DE=-7.97D-06 OVMax= 1.65D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 9.99D-01 1.07D+00 4.90D-01 8.03D-01 6.99D-01 CP: 7.22D-01 E= -2771.99506317173 Delta-E= -0.000000505213 Rises=F Damp=F DIIS: error= 7.14D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99506317173 IErMin= 7 ErrMin= 7.14D-06 ErrMax= 7.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 7.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-03-0.700D-02 0.399D-03 0.284D-01 0.103D+00 0.376D+00 Coeff-Com: 0.500D+00 Coeff: 0.303D-03-0.700D-02 0.399D-03 0.284D-01 0.103D+00 0.376D+00 Coeff: 0.500D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=6.77D-07 MaxDP=6.39D-05 DE=-5.05D-07 OVMax= 1.15D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.33D-07 CP: 9.99D-01 1.07D+00 4.91D-01 8.04D-01 7.16D-01 CP: 7.64D-01 5.98D-01 E= -2771.99506329444 Delta-E= -0.000000122709 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99506329444 IErMin= 8 ErrMin= 2.67D-06 ErrMax= 2.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 1.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-03-0.445D-02-0.207D-02-0.129D-02 0.233D-01 0.134D+00 Coeff-Com: 0.294D+00 0.555D+00 Coeff: 0.296D-03-0.445D-02-0.207D-02-0.129D-02 0.233D-01 0.134D+00 Coeff: 0.294D+00 0.555D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=2.13D-05 DE=-1.23D-07 OVMax= 4.27D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 9.99D-01 1.07D+00 4.91D-01 8.05D-01 7.20D-01 CP: 7.82D-01 6.72D-01 7.20D-01 E= -2771.99506330870 Delta-E= -0.000000014265 Rises=F Damp=F DIIS: error= 7.56D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99506330870 IErMin= 9 ErrMin= 7.56D-07 ErrMax= 7.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 1.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-03-0.144D-02-0.106D-02-0.398D-02-0.102D-03 0.248D-01 Coeff-Com: 0.911D-01 0.288D+00 0.603D+00 Coeff: 0.114D-03-0.144D-02-0.106D-02-0.398D-02-0.102D-03 0.248D-01 Coeff: 0.911D-01 0.288D+00 0.603D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=6.95D-08 MaxDP=4.92D-06 DE=-1.43D-08 OVMax= 7.99D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.38D-08 CP: 9.99D-01 1.07D+00 4.91D-01 8.05D-01 7.21D-01 CP: 7.87D-01 6.86D-01 7.74D-01 8.19D-01 E= -2771.99506331018 Delta-E= -0.000000001475 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99506331018 IErMin=10 ErrMin= 3.19D-07 ErrMax= 3.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-04-0.408D-04-0.198D-03-0.178D-02-0.342D-02-0.741D-02 Coeff-Com: 0.206D-02 0.666D-01 0.315D+00 0.629D+00 Coeff: 0.134D-04-0.408D-04-0.198D-03-0.178D-02-0.342D-02-0.741D-02 Coeff: 0.206D-02 0.666D-01 0.315D+00 0.629D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.70D-08 MaxDP=2.80D-06 DE=-1.48D-09 OVMax= 3.73D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 9.99D-01 1.07D+00 4.91D-01 8.06D-01 7.21D-01 CP: 7.87D-01 6.90D-01 7.96D-01 8.84D-01 7.53D-01 E= -2771.99506331028 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.99506331028 IErMin=11 ErrMin= 1.77D-07 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-11 BMatP= 2.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-05 0.125D-03-0.125D-04-0.693D-03-0.209D-02-0.700D-02 Coeff-Com: -0.791D-02 0.119D-01 0.132D+00 0.384D+00 0.490D+00 Coeff: -0.348D-05 0.125D-03-0.125D-04-0.693D-03-0.209D-02-0.700D-02 Coeff: -0.791D-02 0.119D-01 0.132D+00 0.384D+00 0.490D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=9.93D-09 MaxDP=1.29D-06 DE=-1.00D-10 OVMax= 2.09D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.65D-09 CP: 9.99D-01 1.07D+00 4.91D-01 8.06D-01 7.21D-01 CP: 7.87D-01 6.91D-01 8.01D-01 8.98D-01 7.83D-01 CP: 6.28D-01 E= -2771.99506331037 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 7.08D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.99506331037 IErMin=12 ErrMin= 7.08D-08 ErrMax= 7.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-12 BMatP= 4.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D-05 0.822D-04 0.187D-04-0.187D-03-0.830D-03-0.335D-02 Coeff-Com: -0.525D-02-0.148D-02 0.388D-01 0.151D+00 0.299D+00 0.523D+00 Coeff: -0.388D-05 0.822D-04 0.187D-04-0.187D-03-0.830D-03-0.335D-02 Coeff: -0.525D-02-0.148D-02 0.388D-01 0.151D+00 0.299D+00 0.523D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.70D-09 MaxDP=4.21D-07 DE=-9.28D-11 OVMax= 8.87D-07 SCF Done: E(RB3LYP) = -2771.99506331 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0072 KE= 2.752217863770D+03 PE=-1.846062797339D+04 EE= 6.945718988490D+03 Leave Link 502 at Fri Oct 17 00:55:50 2014, MaxMem= 1048576000 cpu: 1661.0 (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 Fri Oct 17 00:55:51 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 00:55:51 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Fri Oct 17 00:56:45 2014, MaxMem= 1048576000 cpu: 435.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.42495730D-01 5.06822939D-01 7.39193627D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055621 0.000610312 0.000356394 2 6 -0.000047265 -0.000588543 -0.000227193 3 6 -0.000003282 -0.000370444 0.000547248 4 6 0.001226510 0.000054907 -0.000934137 5 6 0.000052258 -0.000129488 0.000483913 6 1 0.000410797 0.000553292 -0.000427962 7 1 -0.001021010 -0.000795945 0.000762718 8 1 -0.000133546 -0.000407091 -0.000198898 9 1 0.000241914 0.000943960 0.000306548 10 8 -0.000353748 0.000019383 0.001464780 11 8 -0.000318411 -0.000596388 -0.000712013 12 8 -0.001204132 -0.000359323 -0.000017474 13 1 0.000915823 0.000617769 -0.000539201 14 8 -0.000070070 0.000446474 -0.000065606 15 1 -0.000620739 -0.000134689 0.000249025 16 6 0.002486267 -0.002093146 0.000308306 17 8 -0.000137086 0.000173608 -0.000915563 18 8 -0.003057317 0.000529782 0.001253584 19 6 0.000310949 0.000727788 0.000082389 20 1 -0.000147491 -0.000110198 -0.000051260 21 1 0.000007421 -0.000099099 0.000001310 22 1 -0.000220519 -0.000068500 -0.000177240 23 6 -0.001329273 0.000478090 -0.001431787 24 6 0.000762466 -0.001524966 0.000921041 25 6 -0.001176647 -0.000333188 0.000871666 26 6 0.000417469 -0.000291101 -0.001739686 27 6 -0.000312790 0.000405735 -0.000639020 28 1 -0.000271777 0.000748401 0.000915229 29 1 0.000028836 0.000541258 -0.000833495 30 1 -0.000772725 0.000500623 0.000632620 31 1 0.000882413 0.000242715 0.000747643 32 1 0.000537347 0.000180305 -0.000773879 33 8 -0.000761275 -0.000097601 -0.000034259 34 8 -0.000346300 0.001942284 0.000794963 35 8 -0.000580948 0.000217563 -0.001153361 36 1 0.000206572 -0.001734923 0.000145696 37 8 0.001441881 -0.000747633 0.000366473 38 1 -0.001419607 0.000984884 0.000212990 39 6 0.001791885 0.000580413 -0.000414136 40 8 -0.000247299 -0.001338056 -0.001974571 41 8 -0.000575950 -0.000592104 0.000352143 42 6 -0.000285394 0.001342929 -0.000059309 43 1 -0.000154728 0.000223872 -0.000340645 44 1 0.000552019 -0.000694529 0.000231935 45 1 0.000170479 0.000156581 -0.000382592 46 6 0.001448325 0.001073419 0.001802671 47 6 0.000212573 -0.000272219 0.000752001 48 6 0.000227753 0.000499613 -0.000366123 49 6 0.000771042 0.001407676 0.000648568 50 6 0.000334289 -0.000822903 -0.001097930 51 1 -0.000807424 -0.000074731 0.000945736 52 1 0.000354778 0.000569289 -0.000598687 53 1 -0.000353936 -0.000314220 0.000429854 54 1 0.000219043 0.000297772 0.001076025 55 1 -0.000146093 -0.000284029 -0.000466284 56 8 -0.000291606 0.000237235 -0.001297126 57 8 -0.001097507 -0.000670880 0.000195136 58 1 0.000267766 -0.000305166 -0.000171297 59 8 -0.000275867 -0.000002095 -0.000714782 60 1 0.000326177 -0.000158062 0.000613431 61 8 0.000326595 0.000954674 0.000122133 62 1 0.000470364 -0.000797207 0.000016019 63 6 -0.003277994 -0.002812882 0.000299014 64 8 -0.000980147 -0.000585943 -0.000977867 65 8 0.002496547 0.001175028 -0.001048190 66 6 0.000307072 0.000915115 0.000567820 67 1 -0.000121842 -0.000160455 0.000158437 68 1 0.000396051 0.000148287 0.000071243 69 1 0.000006388 0.000133451 -0.000506336 70 19 0.002369296 -0.000266740 0.001581208 ------------------------------------------------------------------- Cartesian Forces: Max 0.003277994 RMS 0.000848456 Leave Link 716 at Fri Oct 17 00:56:45 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011015368 RMS 0.001075091 Search for a local minimum. Step number 13 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10751D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 12 13 DE= -1.46D-03 DEPred=-1.82D-03 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 6.0000D-01 1.2344D+00 Trust test= 8.00D-01 RLast= 4.11D-01 DXMaxT set to 6.00D-01 ITU= 1 0 -1 0 0 1 0 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00363 0.00496 0.00501 0.00605 Eigenvalues --- 0.00619 0.00673 0.00716 0.01023 0.01083 Eigenvalues --- 0.01155 0.01231 0.01340 0.01382 0.01445 Eigenvalues --- 0.01521 0.01530 0.01531 0.01542 0.01586 Eigenvalues --- 0.01610 0.01638 0.01660 0.01686 0.01751 Eigenvalues --- 0.01780 0.01963 0.02132 0.02231 0.02250 Eigenvalues --- 0.02303 0.02471 0.02555 0.02826 0.02976 Eigenvalues --- 0.03139 0.03282 0.03606 0.03633 0.03756 Eigenvalues --- 0.03895 0.03996 0.04143 0.04222 0.04386 Eigenvalues --- 0.04576 0.04674 0.04734 0.04811 0.04905 Eigenvalues --- 0.04998 0.05129 0.05159 0.05255 0.05323 Eigenvalues --- 0.05380 0.05495 0.05770 0.05848 0.06166 Eigenvalues --- 0.06287 0.06421 0.06490 0.06600 0.06766 Eigenvalues --- 0.06890 0.06950 0.07055 0.07080 0.07240 Eigenvalues --- 0.07740 0.07911 0.07925 0.08150 0.08752 Eigenvalues --- 0.09052 0.09443 0.09496 0.09952 0.10122 Eigenvalues --- 0.10293 0.10305 0.10626 0.10830 0.10841 Eigenvalues --- 0.10881 0.11655 0.12047 0.13201 0.13831 Eigenvalues --- 0.14447 0.14856 0.15056 0.15512 0.15820 Eigenvalues --- 0.15923 0.15950 0.15980 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16014 Eigenvalues --- 0.16110 0.16184 0.16221 0.16343 0.16878 Eigenvalues --- 0.17189 0.17431 0.18014 0.18219 0.18539 Eigenvalues --- 0.18933 0.19078 0.19739 0.20074 0.20746 Eigenvalues --- 0.21024 0.21638 0.21971 0.22680 0.23033 Eigenvalues --- 0.23628 0.24185 0.24487 0.24655 0.24830 Eigenvalues --- 0.25066 0.25417 0.25783 0.26143 0.26471 Eigenvalues --- 0.26605 0.26782 0.26952 0.27044 0.27941 Eigenvalues --- 0.29069 0.29853 0.30641 0.31224 0.31400 Eigenvalues --- 0.31417 0.31598 0.31662 0.31762 0.31789 Eigenvalues --- 0.31821 0.31832 0.31851 0.31943 0.32063 Eigenvalues --- 0.32306 0.32874 0.33421 0.33802 0.33992 Eigenvalues --- 0.34046 0.34073 0.34206 0.34231 0.34276 Eigenvalues --- 0.34403 0.34476 0.34500 0.35357 0.37801 Eigenvalues --- 0.38669 0.39685 0.40599 0.41170 0.41235 Eigenvalues --- 0.41869 0.42509 0.43451 0.43526 0.43658 Eigenvalues --- 0.43782 0.44096 0.44556 0.45090 0.45127 Eigenvalues --- 0.45504 0.45581 0.46830 0.47171 0.54285 Eigenvalues --- 0.54498 0.55044 0.56357 0.57533 0.57695 Eigenvalues --- 0.57771 0.57875 0.58216 0.58470 0.60713 Eigenvalues --- 0.78521 0.98083 0.99732 2.19189 RFO step: Lambda=-2.18972948D-03 EMin= 2.79997644D-03 Quartic linear search produced a step of -0.07238. Iteration 1 RMS(Cart)= 0.06174663 RMS(Int)= 0.00080587 Iteration 2 RMS(Cart)= 0.00185116 RMS(Int)= 0.00011667 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00011667 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011667 ITry= 1 IFail=0 DXMaxC= 3.17D-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 2.52944 -0.00017 -0.00006 -0.00094 -0.00100 2.52844 R2 2.60437 -0.00072 -0.00011 -0.00136 -0.00146 2.60291 R3 2.85732 0.00006 -0.00006 -0.00412 -0.00418 2.85314 R4 2.90866 0.00031 0.00033 -0.00226 -0.00193 2.90673 R5 2.06326 -0.00098 -0.00018 -0.00468 -0.00486 2.05839 R6 2.69435 0.00171 0.00001 0.00291 0.00291 2.69727 R7 2.69479 0.00180 -0.00008 0.00038 0.00030 2.69508 R8 2.90478 -0.00009 -0.00034 -0.00137 -0.00171 2.90308 R9 2.08156 -0.00071 -0.00011 -0.00339 -0.00350 2.07806 R10 2.66624 0.00045 0.00018 0.00169 0.00187 2.66811 R11 2.85264 0.00085 -0.00009 0.00135 0.00127 2.85391 R12 2.07868 -0.00150 -0.00032 -0.00430 -0.00463 2.07405 R13 2.67286 0.00064 0.00004 0.00302 0.00306 2.67592 R14 2.05454 -0.00043 -0.00008 -0.00215 -0.00223 2.05231 R15 2.72829 0.00176 0.00001 -0.00117 -0.00116 2.72713 R16 1.83649 0.00111 0.00006 0.00327 0.00333 1.83982 R17 1.83480 0.00066 0.00006 0.00252 0.00258 1.83738 R18 2.50299 -0.00104 -0.00009 -0.00169 -0.00178 2.50121 R19 2.31034 -0.00199 -0.00017 -0.00095 -0.00112 2.30922 R20 2.73857 -0.00021 -0.00005 0.00080 0.00075 2.73932 R21 2.06530 0.00007 0.00000 0.00031 0.00031 2.06561 R22 2.06177 0.00008 0.00001 0.00004 0.00005 2.06182 R23 2.05768 -0.00009 -0.00002 -0.00043 -0.00045 2.05723 R24 2.89982 0.00161 -0.00027 -0.00339 -0.00367 2.89615 R25 2.07550 -0.00107 -0.00011 -0.00466 -0.00476 2.07074 R26 2.70649 0.00088 -0.00013 0.00274 0.00273 2.70922 R27 2.89116 -0.00136 -0.00054 -0.00360 -0.00400 2.88716 R28 2.89728 0.00118 0.00022 0.00129 0.00153 2.89881 R29 2.08324 -0.00095 -0.00021 -0.00366 -0.00387 2.07937 R30 2.71522 0.00103 -0.00022 0.00352 0.00347 2.71869 R31 2.64326 0.00266 0.00030 0.00353 0.00394 2.64720 R32 2.92468 -0.00034 0.00004 -0.00139 -0.00135 2.92333 R33 2.07492 -0.00089 -0.00012 -0.00410 -0.00422 2.07069 R34 2.67461 0.00054 -0.00012 0.00345 0.00333 2.67794 R35 2.94819 -0.00046 -0.00047 0.00270 0.00220 2.95039 R36 2.06707 -0.00087 -0.00019 -0.00426 -0.00445 2.06262 R37 2.67528 0.00027 0.00005 0.00206 0.00210 2.67738 R38 2.06382 -0.00116 -0.00028 -0.00456 -0.00484 2.05898 R39 2.69748 0.00144 0.00003 0.00149 0.00151 2.69899 R40 1.85030 0.00054 0.00001 0.00246 0.00247 1.85277 R41 1.83412 0.00080 0.00005 0.00269 0.00273 1.83686 R42 2.54996 -0.00131 0.00005 -0.00365 -0.00358 2.54638 R43 2.29057 0.00015 -0.00006 0.00036 0.00030 2.29087 R44 6.78441 0.00039 -0.00260 0.05130 0.04862 6.83303 R45 2.74481 0.00021 -0.00009 0.00172 0.00163 2.74644 R46 5.28255 0.00068 -0.00634 0.07529 0.06889 5.35144 R47 2.05995 -0.00006 0.00000 -0.00061 -0.00061 2.05934 R48 2.06150 -0.00023 -0.00005 -0.00114 -0.00119 2.06031 R49 2.06580 -0.00026 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-0.00160 0.03008 0.02845 1.10220 D72 -2.57799 0.00057 -0.00216 0.02624 0.02409 -2.55390 D73 0.03217 0.00000 -0.00434 0.03889 0.03463 0.06680 D74 -3.11031 -0.00013 -0.00220 0.03192 0.02976 -3.08054 D75 -0.47886 0.00004 -0.00275 0.02808 0.02540 -0.45345 D76 1.00608 0.00044 -0.00008 -0.00026 -0.00033 1.00575 D77 -1.04288 -0.00035 0.00001 0.00701 0.00704 -1.03583 D78 3.08986 -0.00066 -0.00002 0.00633 0.00633 3.09619 D79 -1.08245 0.00132 0.00002 0.01642 0.01652 -1.06593 D80 -3.13141 0.00052 0.00011 0.02369 0.02389 -3.10752 D81 1.00133 0.00022 0.00008 0.02301 0.02317 1.02450 D82 3.01309 0.00090 -0.00001 -0.00648 -0.00656 3.00653 D83 0.96414 0.00011 0.00008 0.00080 0.00081 0.96495 D84 -1.18631 -0.00020 0.00005 0.00012 0.00009 -1.18621 D85 0.38791 -0.00062 0.00326 -0.05263 -0.04938 0.33853 D86 -1.69415 0.00029 0.00358 -0.03580 -0.03218 -1.72633 D87 2.64420 0.00130 0.00366 -0.02491 -0.02128 2.62292 D88 1.25562 -0.00069 0.00244 -0.00776 -0.00523 1.25038 D89 -2.96942 0.00002 0.00235 -0.01612 -0.01375 -2.98317 D90 -0.95722 -0.00045 0.00237 -0.02853 -0.02609 -0.98331 D91 0.65166 -0.00060 -0.00185 0.03236 0.03047 0.68213 D92 2.70751 -0.00027 -0.00223 0.04043 0.03816 2.74568 D93 -1.56005 -0.00016 -0.00216 0.04205 0.03989 -1.52016 D94 2.70124 0.00004 -0.00186 0.02734 0.02546 2.72669 D95 -1.52610 0.00037 -0.00224 0.03541 0.03315 -1.49295 D96 0.48952 0.00048 -0.00216 0.03703 0.03487 0.52439 D97 -1.46817 -0.00134 -0.00238 0.01975 0.01737 -1.45081 D98 0.58768 -0.00101 -0.00276 0.02782 0.02506 0.61273 D99 2.60330 -0.00090 -0.00268 0.02944 0.02678 2.63008 D100 1.48847 0.00089 -0.00116 0.05627 0.05516 1.54363 D101 -2.69848 0.00161 -0.00097 0.06264 0.06162 -2.63687 D102 -0.62529 0.00041 -0.00139 0.05394 0.05255 -0.57274 D103 -1.66349 -0.00364 -0.00006 -0.03051 -0.03054 -1.69404 D104 0.34658 0.00054 0.00095 -0.03813 -0.03718 0.30940 D105 2.47691 -0.00068 0.00050 -0.03295 -0.03245 2.44446 D106 2.59357 -0.00318 -0.00007 -0.03638 -0.03642 2.55715 D107 -1.67954 0.00100 0.00094 -0.04400 -0.04305 -1.72259 D108 0.45079 -0.00021 0.00049 -0.03882 -0.03832 0.41246 D109 0.56231 -0.00298 0.00057 -0.04067 -0.04008 0.52223 D110 2.57239 0.00120 0.00158 -0.04829 -0.04672 2.52567 D111 -1.58048 -0.00001 0.00113 -0.04311 -0.04199 -1.62246 D112 1.06848 0.00145 -0.00322 0.07251 0.06922 1.13770 D113 -1.14423 0.00053 -0.00402 0.07985 0.07591 -1.06833 D114 3.08105 0.00071 -0.00308 0.07366 0.07058 -3.13156 D115 2.22416 -0.00011 -0.00093 0.00060 -0.00030 2.22386 D116 -2.03763 -0.00067 -0.00053 -0.00688 -0.00744 -2.04506 D117 0.08859 -0.00004 -0.00046 0.00116 0.00074 0.08933 D118 3.06196 -0.00066 -0.00045 -0.00692 -0.00737 3.05459 D119 -0.07873 -0.00053 -0.00262 0.00017 -0.00238 -0.08111 D120 2.82663 0.00003 0.00030 -0.00782 -0.00750 2.81913 D121 1.21330 0.00081 0.00053 -0.00127 -0.00094 1.21236 D122 1.23256 0.00068 0.00007 0.01283 0.01313 1.24569 D123 -1.12183 -0.00041 0.00085 -0.02463 -0.02379 -1.14562 D124 -2.73515 0.00037 0.00107 -0.01808 -0.01723 -2.75238 D125 -2.71590 0.00024 0.00061 -0.00398 -0.00316 -2.71906 D126 -2.94331 0.00002 0.00139 -0.00552 -0.00410 -2.94741 D127 -0.85579 -0.00004 0.00140 -0.00578 -0.00432 -0.86011 D128 1.25501 -0.00043 0.00131 -0.00824 -0.00689 1.24812 D129 -2.62501 -0.00051 0.00030 -0.00568 -0.00536 -2.63036 D130 -1.13781 0.00050 0.00059 -0.00326 -0.00267 -1.14048 D131 -0.97390 0.00013 0.00021 0.01393 0.01411 -0.95979 D132 -0.70428 -0.00052 -0.00093 0.00363 0.00270 -0.70157 D133 0.78292 0.00050 -0.00065 0.00605 0.00539 0.78831 D134 0.94683 0.00013 -0.00103 0.02325 0.02217 0.96900 D135 1.71981 -0.00042 0.00040 -0.00433 -0.00392 1.71589 D136 -3.07618 0.00059 0.00069 -0.00192 -0.00124 -3.07742 D137 -2.91227 0.00022 0.00031 0.01528 0.01555 -2.89673 D138 3.08730 0.00051 0.00126 -0.00898 -0.00759 3.07971 D139 1.02496 -0.00020 0.00064 -0.00816 -0.00750 1.01745 D140 -1.05994 0.00013 0.00111 -0.01067 -0.00953 -1.06948 D141 1.00766 0.00040 0.00150 -0.01338 -0.01177 0.99588 D142 -1.05468 -0.00030 0.00088 -0.01256 -0.01169 -1.06637 D143 -3.13959 0.00003 0.00135 -0.01507 -0.01372 3.12988 D144 -1.05482 0.00027 0.00195 -0.02116 -0.01906 -1.07388 D145 -3.11716 -0.00044 0.00133 -0.02035 -0.01898 -3.13614 D146 1.08112 -0.00011 0.00180 -0.02285 -0.02101 1.06011 D147 1.12189 0.00002 -0.00095 0.00386 0.00294 1.12483 D148 -0.94078 0.00006 -0.00083 -0.00017 -0.00099 -0.94178 D149 -3.02509 0.00008 -0.00113 0.00211 0.00078 -3.02431 D150 -1.77318 0.00043 -0.00501 0.06703 0.06210 -1.71109 D151 1.32560 0.00092 -0.00206 0.09295 0.09080 1.41639 D152 0.68403 0.00107 -0.00100 0.04917 0.04827 0.73230 D153 0.33518 0.00002 -0.00473 0.06026 0.05560 0.39079 D154 -2.84922 0.00051 -0.00178 0.08618 0.08430 -2.76492 D155 2.79240 0.00067 -0.00072 0.04239 0.04178 2.83418 D156 2.39962 0.00000 -0.00505 0.06543 0.06051 2.46013 D157 -0.78479 0.00049 -0.00210 0.09135 0.08921 -0.69558 D158 -1.42636 0.00065 -0.00104 0.04757 0.04669 -1.37967 D159 2.93901 0.00006 0.00040 -0.00088 -0.00048 2.93852 D160 0.83865 0.00017 0.00055 0.00174 0.00228 0.84093 D161 -1.31314 0.00001 0.00042 -0.00109 -0.00068 -1.31383 D162 0.92845 -0.00041 0.00010 -0.00344 -0.00333 0.92511 D163 -1.17191 -0.00030 0.00025 -0.00083 -0.00057 -1.17248 D164 2.95948 -0.00046 0.00012 -0.00365 -0.00353 2.95595 D165 -1.18903 -0.00005 0.00072 -0.00591 -0.00518 -1.19421 D166 2.99379 0.00006 0.00087 -0.00329 -0.00241 2.99138 D167 0.84200 -0.00010 0.00073 -0.00611 -0.00538 0.83663 D168 -1.03162 0.00059 0.00045 0.00503 0.00548 -1.02613 D169 -3.11463 0.00019 0.00008 0.00544 0.00553 -3.10909 D170 1.09448 -0.00045 0.00013 -0.00242 -0.00229 1.09219 D171 -0.68895 0.00016 -0.00135 0.01488 0.01352 -0.67543 D172 1.46657 -0.00019 -0.00101 0.00711 0.00609 1.47266 D173 -2.81621 0.00023 -0.00117 0.01571 0.01457 -2.80165 D174 -0.94542 -0.00041 -0.00023 -0.00555 -0.00578 -0.95120 D175 1.11087 -0.00012 -0.00009 -0.00625 -0.00635 1.10452 D176 -3.07668 -0.00046 -0.00020 -0.00684 -0.00705 -3.08373 D177 1.16279 -0.00033 -0.00038 -0.00725 -0.00763 1.15516 D178 -3.06410 -0.00004 -0.00024 -0.00795 -0.00820 -3.07230 D179 -0.96847 -0.00039 -0.00035 -0.00854 -0.00889 -0.97736 D180 -3.02993 -0.00024 -0.00027 -0.00614 -0.00641 -3.03634 D181 -0.97364 0.00005 -0.00013 -0.00685 -0.00698 -0.98062 D182 1.12199 -0.00029 -0.00024 -0.00743 -0.00767 1.11432 D183 1.50118 0.00002 0.00045 -0.01034 -0.00989 1.49130 D184 -2.69911 -0.00017 0.00036 -0.00959 -0.00923 -2.70835 D185 -0.63508 -0.00021 0.00039 -0.01148 -0.01110 -0.64617 D186 -1.07464 -0.00019 -0.00061 0.01691 0.01629 -1.05835 D187 0.98527 0.00039 -0.00018 0.01071 0.01046 0.99573 D188 3.07634 -0.00023 -0.00083 0.01157 0.01070 3.08704 D189 -3.13449 -0.00026 -0.00066 0.01815 0.01751 -3.11698 D190 -1.07458 0.00032 -0.00024 0.01195 0.01169 -1.06289 D191 1.01649 -0.00030 -0.00088 0.01282 0.01193 1.02842 D192 1.06344 -0.00022 -0.00050 0.01650 0.01602 1.07946 D193 3.12334 0.00035 -0.00007 0.01030 0.01020 3.13354 D194 -1.06877 -0.00027 -0.00072 0.01117 0.01044 -1.05834 D195 -0.92501 0.00031 -0.00136 0.01300 0.01165 -0.91336 D196 -3.06415 -0.00012 -0.00156 0.01412 0.01256 -3.05159 D197 1.15414 -0.00017 -0.00147 0.01212 0.01065 1.16479 D198 -0.06537 -0.00006 0.00033 0.00288 0.00318 -0.06219 D199 3.11758 -0.00055 -0.00253 -0.02196 -0.02448 3.09310 D200 -2.63551 -0.00103 -0.00301 0.01623 0.01326 -2.62226 D201 -1.55445 -0.00067 -0.00020 -0.03317 -0.03318 -1.58763 D202 -1.88726 -0.00031 -0.00003 -0.03133 -0.03121 -1.91848 D203 -2.21784 -0.00049 -0.00077 -0.02585 -0.02649 -2.24433 D204 0.97640 0.00005 0.00384 -0.05466 -0.05069 0.92572 D205 0.64359 0.00041 0.00401 -0.05282 -0.04872 0.59487 D206 0.31301 0.00023 0.00327 -0.04734 -0.04400 0.26901 D207 1.06051 0.00002 -0.00415 0.04370 0.03956 1.10006 D208 3.12051 0.00011 -0.00424 0.04527 0.04101 -3.12167 D209 -1.10058 0.00001 -0.00445 0.04723 0.04280 -1.05778 Item Value Threshold Converged? Maximum Force 0.011015 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.316859 0.001800 NO RMS Displacement 0.061856 0.001200 NO Predicted change in Energy=-1.319804D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 00:56:45 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.836650 0.023422 1.559268 2 6 0 -3.398328 -1.390221 -0.271598 3 6 0 -4.491499 -0.658755 -1.069040 4 6 0 -4.547664 0.829378 -0.691756 5 6 0 -4.293962 1.014527 0.785446 6 1 0 -5.442050 -1.125542 -0.772694 7 1 0 -3.736990 1.334912 -1.231981 8 1 0 -4.420605 2.009008 1.203107 9 1 0 -3.402908 -2.457888 -0.487334 10 8 0 -3.625017 -1.268947 1.132390 11 8 0 -2.096894 -0.845736 -0.480858 12 8 0 -4.321627 -0.893507 -2.450886 13 1 0 -3.885735 -0.127622 -2.864765 14 8 0 -5.714577 1.485366 -1.153442 15 1 0 -6.491205 1.063947 -0.747705 16 6 0 -3.313583 0.238484 2.959161 17 8 0 -3.859143 -0.400026 3.982165 18 8 0 -2.396179 1.027419 3.130039 19 6 0 -5.015936 -1.252801 3.792663 20 1 0 -5.820130 -0.700062 3.300159 21 1 0 -4.743962 -2.135187 3.211410 22 1 0 -5.322881 -1.538575 4.797276 23 6 0 -0.361582 -0.208489 -1.918198 24 6 0 0.966318 -0.919688 0.013418 25 6 0 0.968511 -2.249337 -0.751529 26 6 0 -0.483525 -2.620486 -1.134830 27 6 0 -1.304252 -1.365349 -1.569143 28 1 0 0.278901 -0.513929 -2.753205 29 1 0 1.345633 -3.027248 -0.078229 30 1 0 -0.402145 -3.299308 -1.985673 31 1 0 -1.948876 -1.589822 -2.418394 32 1 0 0.317810 -1.043385 0.893714 33 8 0 0.440328 0.154207 -0.786488 34 8 0 2.178919 -0.512393 0.584429 35 8 0 1.732929 -2.177306 -1.942605 36 1 0 2.655066 -2.409465 -1.703779 37 8 0 -1.151185 -3.344330 -0.116187 38 1 0 -1.250008 -2.765023 0.658063 39 6 0 -1.195443 0.981768 -2.389573 40 8 0 -0.960559 2.129048 -1.723014 41 8 0 -1.993561 0.880390 -3.296405 42 6 0 -1.658974 3.299206 -2.228168 43 1 0 -1.206352 4.147965 -1.716011 44 1 0 -1.525519 3.381341 -3.307118 45 1 0 -2.725552 3.231884 -2.000238 46 6 0 3.734605 1.331109 0.279429 47 6 0 5.234982 0.414054 1.861627 48 6 0 4.945207 -1.016870 1.364042 49 6 0 4.462388 -0.989660 -0.084713 50 6 0 3.255249 -0.053557 -0.234630 51 1 0 4.597225 1.629437 -0.322518 52 1 0 4.172680 -1.477204 1.987953 53 1 0 5.275223 -0.591595 -0.707251 54 1 0 2.946998 0.006491 -1.281138 55 1 0 5.381628 0.428277 2.949196 56 8 0 4.119535 1.248277 1.646516 57 8 0 6.359624 0.934334 1.190429 58 1 0 6.994299 0.199164 1.099374 59 8 0 6.146679 -1.798779 1.352627 60 1 0 6.290219 -2.182700 2.232982 61 8 0 4.121329 -2.300026 -0.522956 62 1 0 4.885325 -2.872658 -0.332802 63 6 0 2.638013 2.392277 0.206128 64 8 0 2.625319 3.229558 -0.838970 65 8 0 1.775028 2.488691 1.054640 66 6 0 3.651067 3.210214 -1.851802 67 1 0 3.658486 2.253228 -2.383470 68 1 0 3.380499 4.006673 -2.544667 69 1 0 4.634848 3.420717 -1.423853 70 19 0 -0.751418 1.864453 1.088692 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1400685 0.0573746 0.0560879 Leave Link 202 at Fri Oct 17 00:56:45 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5987.5046567777 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 00:56:46 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 1.11D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 648 648 648 648 653 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 00:56:47 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 00:56:47 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.002208 0.014967 0.006489 Rot= 1.000000 -0.000374 -0.000233 -0.000258 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81298567590 Leave Link 401 at Fri Oct 17 00:56:59 2014, MaxMem= 1048576000 cpu: 96.8 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.97697901275 DIIS: error= 2.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.97697901275 IErMin= 1 ErrMin= 2.63D-03 ErrMax= 2.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-02 BMatP= 1.02D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.63D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.899 Goal= None Shift= 0.000 GapD= 0.899 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.69D-04 MaxDP=2.27D-02 OVMax= 1.82D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.69D-04 CP: 1.00D+00 E= -2771.99514757289 Delta-E= -0.018168560142 Rises=F Damp=F DIIS: error= 3.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99514757289 IErMin= 2 ErrMin= 3.26D-04 ErrMax= 3.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-04 BMatP= 1.02D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.26D-03 Coeff-Com: -0.378D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.377D-01 0.104D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.91D-05 MaxDP=5.89D-03 DE=-1.82D-02 OVMax= 8.10D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.76D-05 CP: 1.00D+00 1.05D+00 E= -2771.99488179817 Delta-E= 0.000265774715 Rises=F Damp=F DIIS: error= 6.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99514757289 IErMin= 2 ErrMin= 3.26D-04 ErrMax= 6.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-04 BMatP= 2.96D-04 IDIUse=3 WtCom= 2.75D-01 WtEn= 7.25D-01 Coeff-Com: -0.481D-01 0.677D+00 0.372D+00 Coeff-En: 0.000D+00 0.654D+00 0.346D+00 Coeff: -0.132D-01 0.661D+00 0.353D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.85D-05 MaxDP=4.52D-03 DE= 2.66D-04 OVMax= 7.95D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.60D-05 CP: 1.00D+00 1.07D+00 3.99D-01 E= -2771.99547312182 Delta-E= -0.000591323651 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99547312182 IErMin= 4 ErrMin= 1.52D-04 ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-05 BMatP= 2.96D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: -0.198D-01 0.222D+00 0.190D+00 0.608D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.198D-01 0.221D+00 0.190D+00 0.608D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=8.81D-06 MaxDP=1.06D-03 DE=-5.91D-04 OVMax= 1.88D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.79D-06 CP: 1.00D+00 1.08D+00 4.48D-01 7.10D-01 E= -2771.99548988782 Delta-E= -0.000016765996 Rises=F Damp=F DIIS: error= 6.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99548988782 IErMin= 5 ErrMin= 6.19D-05 ErrMax= 6.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-06 BMatP= 2.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.680D-02 0.625D-01 0.784D-01 0.388D+00 0.478D+00 Coeff: -0.680D-02 0.625D-01 0.784D-01 0.388D+00 0.478D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.51D-06 MaxDP=3.22D-04 DE=-1.68D-05 OVMax= 5.64D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.82D-06 CP: 1.00D+00 1.08D+00 4.56D-01 7.96D-01 6.13D-01 E= -2771.99549454945 Delta-E= -0.000004661630 Rises=F Damp=F DIIS: error= 7.83D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99549454945 IErMin= 6 ErrMin= 7.83D-06 ErrMax= 7.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 6.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-03-0.450D-02 0.676D-02 0.750D-01 0.174D+00 0.749D+00 Coeff: -0.170D-03-0.450D-02 0.676D-02 0.750D-01 0.174D+00 0.749D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=7.56D-07 MaxDP=5.25D-05 DE=-4.66D-06 OVMax= 6.75D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.73D-07 CP: 1.00D+00 1.08D+00 4.58D-01 8.10D-01 6.52D-01 CP: 8.24D-01 E= -2771.99549464652 Delta-E= -0.000000097069 Rises=F Damp=F DIIS: error= 3.87D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99549464652 IErMin= 7 ErrMin= 3.87D-06 ErrMax= 3.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-08 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-03-0.778D-02-0.235D-02 0.130D-01 0.647D-01 0.437D+00 Coeff-Com: 0.494D+00 Coeff: 0.427D-03-0.778D-02-0.235D-02 0.130D-01 0.647D-01 0.437D+00 Coeff: 0.494D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=3.10D-05 DE=-9.71D-08 OVMax= 5.56D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.89D-07 CP: 1.00D+00 1.08D+00 4.59D-01 8.11D-01 6.61D-01 CP: 8.61D-01 5.84D-01 E= -2771.99549467818 Delta-E= -0.000000031658 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99549467818 IErMin= 8 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-09 BMatP= 4.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-03-0.389D-02-0.202D-02-0.553D-03 0.175D-01 0.161D+00 Coeff-Com: 0.268D+00 0.559D+00 Coeff: 0.253D-03-0.389D-02-0.202D-02-0.553D-03 0.175D-01 0.161D+00 Coeff: 0.268D+00 0.559D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=1.22D-05 DE=-3.17D-08 OVMax= 2.47D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.21D-08 CP: 1.00D+00 1.08D+00 4.58D-01 8.11D-01 6.63D-01 CP: 8.75D-01 6.40D-01 7.03D-01 E= -2771.99549468053 Delta-E= -0.000000002348 Rises=F Damp=F DIIS: error= 5.01D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99549468053 IErMin= 9 ErrMin= 5.01D-07 ErrMax= 5.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-10 BMatP= 3.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.700D-04-0.870D-03-0.730D-03-0.250D-02-0.944D-03 0.183D-01 Coeff-Com: 0.704D-01 0.330D+00 0.587D+00 Coeff: 0.700D-04-0.870D-03-0.730D-03-0.250D-02-0.944D-03 0.183D-01 Coeff: 0.704D-01 0.330D+00 0.587D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.41D-08 MaxDP=4.91D-06 DE=-2.35D-09 OVMax= 8.92D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.52D-08 CP: 1.00D+00 1.08D+00 4.58D-01 8.12D-01 6.64D-01 CP: 8.77D-01 6.48D-01 8.24D-01 6.78D-01 E= -2771.99549468109 Delta-E= -0.000000000568 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99549468109 IErMin=10 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-11 BMatP= 5.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.999D-05-0.304D-04-0.158D-03-0.124D-02-0.232D-02-0.736D-02 Coeff-Com: 0.941D-02 0.117D+00 0.320D+00 0.564D+00 Coeff: 0.999D-05-0.304D-04-0.158D-03-0.124D-02-0.232D-02-0.736D-02 Coeff: 0.941D-02 0.117D+00 0.320D+00 0.564D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=1.17D-06 DE=-5.68D-10 OVMax= 1.94D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.55D-09 CP: 1.00D+00 1.08D+00 4.58D-01 8.12D-01 6.64D-01 CP: 8.77D-01 6.53D-01 8.29D-01 7.44D-01 7.03D-01 E= -2771.99549468100 Delta-E= 0.000000000089 Rises=F Damp=F DIIS: error= 5.44D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2771.99549468109 IErMin=11 ErrMin= 5.44D-08 ErrMax= 5.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-12 BMatP= 5.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-05 0.979D-04 0.553D-05-0.391D-03-0.120D-02-0.656D-02 Coeff-Com: -0.345D-02 0.239D-01 0.105D+00 0.316D+00 0.566D+00 Coeff: -0.341D-05 0.979D-04 0.553D-05-0.391D-03-0.120D-02-0.656D-02 Coeff: -0.345D-02 0.239D-01 0.105D+00 0.316D+00 0.566D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.32D-09 MaxDP=4.88D-07 DE= 8.91D-11 OVMax= 4.90D-07 SCF Done: E(RB3LYP) = -2771.99549468 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0072 KE= 2.752226627194D+03 PE=-1.845406466008D+04 EE= 6.942337881426D+03 Leave Link 502 at Fri Oct 17 01:00:11 2014, MaxMem= 1048576000 cpu: 1526.9 (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 Fri Oct 17 01:00:11 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 17 01:00:11 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 Fri Oct 17 01:01:06 2014, MaxMem= 1048576000 cpu: 436.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.95965318D-01 4.40304936D-01 6.25981659D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002053633 -0.002135551 0.000308878 2 6 0.000419412 0.000384126 -0.000124914 3 6 0.000199906 -0.000104029 -0.000634480 4 6 -0.000748134 -0.000040924 0.000384461 5 6 0.000151751 0.000115566 -0.000388727 6 1 -0.000364451 -0.000243875 -0.000367274 7 1 -0.000017381 0.000565576 -0.000026505 8 1 -0.000059214 0.000249278 0.000079292 9 1 -0.000088528 -0.000701043 -0.000214367 10 8 0.000699528 -0.001075310 -0.001342754 11 8 -0.000524473 0.000173580 0.000192280 12 8 -0.000917678 0.000362863 0.000611191 13 1 0.000499636 -0.001012011 0.000161534 14 8 0.000027583 -0.000280833 0.000363170 15 1 0.000666147 0.000229719 -0.000214634 16 6 -0.005406912 0.007511764 -0.000991483 17 8 0.001495819 -0.002121199 0.000722035 18 8 0.001544474 -0.002416912 0.000825269 19 6 0.000560812 -0.000143493 0.000039692 20 1 0.000078039 0.000021914 -0.000074157 21 1 -0.000251569 0.000024209 0.000224371 22 1 0.000152052 0.000214828 0.000212109 23 6 -0.000546242 -0.000568083 0.000077211 24 6 0.000064938 -0.000765504 0.000740320 25 6 0.000308451 -0.000186989 0.000710861 26 6 -0.000909683 0.000927908 0.000721611 27 6 -0.000247526 -0.000067375 0.001134219 28 1 0.000511549 0.000118263 -0.000414404 29 1 0.000470330 -0.000024109 0.000162843 30 1 -0.000632895 -0.000402510 -0.000349286 31 1 -0.000478867 -0.000123683 -0.000485219 32 1 -0.000051595 -0.000190450 0.000254744 33 8 0.000705761 0.001139172 -0.000943794 34 8 -0.001660699 0.000920797 -0.000332928 35 8 0.003314555 -0.000290316 0.000757001 36 1 -0.000935578 0.001421912 0.000043151 37 8 0.001848187 -0.000530810 0.000540181 38 1 -0.001285646 0.000387595 -0.001107489 39 6 0.002444527 0.000141603 0.000011667 40 8 -0.000739426 -0.000235252 -0.001109464 41 8 -0.000524731 0.000742604 0.000384823 42 6 -0.000173952 0.000934314 -0.000385238 43 1 0.000217632 -0.000027881 -0.000047064 44 1 0.000287493 -0.000194491 -0.000183727 45 1 -0.000074350 0.000014377 -0.000278509 46 6 0.000019745 -0.000181405 0.001788262 47 6 0.000754163 -0.000999996 -0.000168683 48 6 -0.000022100 -0.000308928 0.000420429 49 6 -0.000570049 -0.001852005 -0.000668003 50 6 0.000632318 -0.000874310 -0.000279944 51 1 -0.000003133 -0.000813304 0.001261885 52 1 -0.000177687 -0.000441721 0.000232142 53 1 0.000255643 0.000128564 -0.000425322 54 1 -0.000098041 -0.000281995 -0.000740789 55 1 -0.000134714 0.000468308 0.000320685 56 8 0.001111426 -0.000099708 -0.001166895 57 8 -0.000286650 0.000883977 0.000170679 58 1 -0.000786784 0.000388087 0.000170774 59 8 -0.000020596 -0.000407695 0.000439519 60 1 -0.000212972 0.000482528 -0.000493166 61 8 -0.001347946 -0.000520499 -0.001380308 62 1 -0.000517032 0.000828864 0.000212247 63 6 0.001807506 -0.001275742 0.002397024 64 8 -0.001345760 -0.000019941 -0.001028490 65 8 -0.001474253 0.000984749 -0.001473095 66 6 -0.000688578 0.000632658 -0.001290875 67 1 0.000504337 0.000928744 -0.000271512 68 1 -0.000158926 -0.000050204 -0.000021413 69 1 -0.000308139 0.000567885 -0.000288007 70 19 0.000985538 -0.000886246 0.002636361 ------------------------------------------------------------------- Cartesian Forces: Max 0.007511764 RMS 0.001034464 Leave Link 716 at Fri Oct 17 01:01:06 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009125177 RMS 0.001056119 Search for a local minimum. Step number 14 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10561D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -4.31D-04 DEPred=-1.32D-03 R= 3.27D-01 Trust test= 3.27D-01 RLast= 4.30D-01 DXMaxT set to 6.00D-01 ITU= 0 1 0 -1 0 0 1 0 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.00362 0.00494 0.00504 0.00615 Eigenvalues --- 0.00624 0.00677 0.00710 0.01045 0.01086 Eigenvalues --- 0.01160 0.01226 0.01303 0.01370 0.01453 Eigenvalues --- 0.01504 0.01522 0.01537 0.01547 0.01574 Eigenvalues --- 0.01618 0.01651 0.01660 0.01687 0.01757 Eigenvalues --- 0.01927 0.02045 0.02188 0.02225 0.02291 Eigenvalues --- 0.02321 0.02466 0.02662 0.02877 0.02982 Eigenvalues --- 0.03159 0.03286 0.03569 0.03641 0.03759 Eigenvalues --- 0.03888 0.04010 0.04158 0.04240 0.04432 Eigenvalues --- 0.04578 0.04696 0.04756 0.04806 0.04907 Eigenvalues --- 0.04993 0.05121 0.05173 0.05265 0.05353 Eigenvalues --- 0.05407 0.05520 0.05777 0.05827 0.06157 Eigenvalues --- 0.06278 0.06459 0.06513 0.06597 0.06756 Eigenvalues --- 0.06908 0.07045 0.07088 0.07130 0.07237 Eigenvalues --- 0.07746 0.07887 0.07929 0.08133 0.08757 Eigenvalues --- 0.09012 0.09420 0.09478 0.09873 0.10148 Eigenvalues --- 0.10291 0.10307 0.10620 0.10808 0.10854 Eigenvalues --- 0.10870 0.11555 0.11973 0.13221 0.13885 Eigenvalues --- 0.14421 0.14861 0.15286 0.15500 0.15823 Eigenvalues --- 0.15925 0.15951 0.15972 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16041 Eigenvalues --- 0.16112 0.16178 0.16238 0.16326 0.16871 Eigenvalues --- 0.17338 0.17641 0.18027 0.18259 0.18472 Eigenvalues --- 0.18935 0.19421 0.19792 0.20247 0.20729 Eigenvalues --- 0.20977 0.21585 0.22065 0.22760 0.23025 Eigenvalues --- 0.23683 0.24079 0.24651 0.24693 0.24945 Eigenvalues --- 0.25379 0.25454 0.25844 0.26133 0.26472 Eigenvalues --- 0.26644 0.26824 0.27015 0.27876 0.28310 Eigenvalues --- 0.28908 0.29799 0.30801 0.30837 0.31371 Eigenvalues --- 0.31418 0.31586 0.31638 0.31761 0.31788 Eigenvalues --- 0.31816 0.31839 0.31855 0.31866 0.32068 Eigenvalues --- 0.32170 0.33071 0.33614 0.33802 0.33993 Eigenvalues --- 0.34046 0.34069 0.34205 0.34230 0.34274 Eigenvalues --- 0.34404 0.34494 0.34691 0.37358 0.38095 Eigenvalues --- 0.39097 0.39614 0.40730 0.41250 0.41539 Eigenvalues --- 0.41921 0.42494 0.43441 0.43529 0.43663 Eigenvalues --- 0.43777 0.44335 0.44535 0.45101 0.45470 Eigenvalues --- 0.45516 0.45619 0.46764 0.47558 0.54168 Eigenvalues --- 0.54535 0.55706 0.56781 0.57528 0.57610 Eigenvalues --- 0.57752 0.57873 0.58216 0.58325 0.67646 Eigenvalues --- 0.79986 0.98019 0.99731 2.12272 RFO step: Lambda=-1.26392189D-03 EMin= 3.08533526D-03 Quartic linear search produced a step of -0.37998. Iteration 1 RMS(Cart)= 0.03251519 RMS(Int)= 0.00044762 Iteration 2 RMS(Cart)= 0.00084692 RMS(Int)= 0.00011821 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00011821 ITry= 1 IFail=0 DXMaxC= 1.99D-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 2.52844 0.00030 0.00038 -0.00045 -0.00006 2.52838 R2 2.60291 0.00177 0.00055 0.00117 0.00173 2.60464 R3 2.85314 0.00070 0.00159 -0.00267 -0.00108 2.85206 R4 2.90673 0.00005 0.00073 -0.00032 0.00041 2.90714 R5 2.05839 0.00073 0.00185 -0.00270 -0.00085 2.05754 R6 2.69727 0.00003 -0.00111 0.00253 0.00142 2.69869 R7 2.69508 -0.00048 -0.00011 -0.00006 -0.00017 2.69491 R8 2.90308 0.00038 0.00065 -0.00095 -0.00030 2.90278 R9 2.07806 0.00032 0.00133 -0.00209 -0.00076 2.07730 R10 2.66811 -0.00070 -0.00071 0.00087 0.00016 2.66827 R11 2.85391 -0.00044 -0.00048 0.00039 -0.00009 2.85381 R12 2.07405 0.00026 0.00176 -0.00329 -0.00154 2.07252 R13 2.67592 -0.00064 -0.00116 0.00154 0.00038 2.67630 R14 2.05231 0.00027 0.00085 -0.00127 -0.00042 2.05188 R15 2.72713 -0.00043 0.00044 -0.00164 -0.00119 2.72594 R16 1.83982 -0.00064 -0.00126 0.00155 0.00028 1.84010 R17 1.83738 -0.00072 -0.00098 0.00081 -0.00017 1.83721 R18 2.50121 0.00100 0.00068 0.00053 0.00120 2.50241 R19 2.30922 -0.00028 0.00043 -0.00165 -0.00122 2.30799 R20 2.73932 -0.00056 -0.00029 -0.00161 -0.00189 2.73743 R21 2.06561 -0.00001 -0.00012 0.00033 0.00021 2.06582 R22 2.06182 -0.00020 -0.00002 -0.00012 -0.00014 2.06168 R23 2.05723 0.00010 0.00017 -0.00007 0.00010 2.05733 R24 2.89615 0.00125 0.00140 -0.00020 0.00121 2.89736 R25 2.07074 0.00058 0.00181 -0.00248 -0.00067 2.07007 R26 2.70922 -0.00052 -0.00104 0.00104 -0.00004 2.70918 R27 2.88716 -0.00044 0.00152 -0.00552 -0.00403 2.88313 R28 2.89881 -0.00243 -0.00058 -0.00174 -0.00234 2.89648 R29 2.07937 0.00026 0.00147 -0.00251 -0.00104 2.07833 R30 2.71869 -0.00005 -0.00132 0.00113 -0.00026 2.71843 R31 2.64720 -0.00438 -0.00150 0.00053 -0.00099 2.64621 R32 2.92333 0.00056 0.00051 0.00055 0.00107 2.92440 R33 2.07069 0.00028 0.00160 -0.00261 -0.00101 2.06968 R34 2.67794 0.00067 -0.00126 0.00271 0.00145 2.67939 R35 2.95039 0.00021 -0.00083 0.00328 0.00248 2.95286 R36 2.06262 0.00047 0.00169 -0.00252 -0.00083 2.06179 R37 2.67738 -0.00060 -0.00080 0.00065 -0.00015 2.67723 R38 2.05898 0.00069 0.00184 -0.00261 -0.00077 2.05821 R39 2.69899 -0.00086 -0.00057 0.00098 0.00042 2.69941 R40 1.85277 -0.00121 -0.00094 0.00005 -0.00089 1.85188 R41 1.83686 -0.00052 -0.00104 0.00117 0.00013 1.83699 R42 2.54638 -0.00022 0.00136 -0.00173 -0.00036 2.54603 R43 2.29087 0.00000 -0.00011 0.00011 0.00000 2.29087 R44 6.83303 0.00018 -0.01848 0.02987 0.01140 6.84443 R45 2.74644 -0.00014 -0.00062 0.00126 0.00068 2.74712 R46 5.35144 0.00105 -0.02618 0.03497 0.00886 5.36030 R47 2.05934 0.00005 0.00023 -0.00015 0.00008 2.05942 R48 2.06031 0.00020 0.00045 -0.00061 -0.00016 2.06015 R49 2.06497 0.00001 0.00032 -0.00063 -0.00032 2.06465 R50 7.04129 0.00131 -0.03066 0.05832 0.02761 7.06889 R51 2.93446 -0.00015 -0.00003 0.00094 0.00091 2.93537 R52 2.06617 -0.00092 0.00096 -0.00412 -0.00316 2.06300 R53 2.68844 -0.00089 0.00138 -0.00416 -0.00278 2.68566 R54 2.88700 0.00156 0.00225 -0.00085 0.00143 2.88842 R55 2.91478 0.00157 0.00200 -0.00181 0.00018 2.91496 R56 2.07398 0.00031 0.00096 -0.00125 -0.00029 2.07369 R57 2.66339 0.00006 -0.00120 0.00188 0.00068 2.66407 R58 2.66312 -0.00055 0.00053 -0.00294 -0.00241 2.66071 R59 2.88624 0.00088 0.00194 -0.00294 -0.00100 2.88524 R60 2.06834 0.00044 0.00137 -0.00188 -0.00050 2.06784 R61 2.70901 -0.00024 -0.00030 -0.00066 -0.00097 2.70804 R62 2.90056 -0.00178 0.00138 -0.00206 -0.00068 2.89989 R63 2.07587 0.00048 0.00121 -0.00152 -0.00032 2.07555 R64 2.68942 0.00052 -0.00020 0.00028 0.00007 2.68949 R65 2.06474 0.00072 0.00173 -0.00224 -0.00052 2.06422 R66 1.84341 -0.00082 -0.00093 0.00022 -0.00071 1.84270 R67 1.83510 -0.00067 -0.00103 0.00094 -0.00009 1.83501 R68 1.83970 -0.00085 -0.00110 0.00100 -0.00010 1.83960 R69 2.53070 0.00357 0.00042 0.00479 0.00521 2.53591 R70 2.29429 0.00034 0.00116 -0.00339 -0.00234 2.29195 R71 6.69341 -0.00107 0.01716 -0.05409 -0.03681 6.65659 R72 2.72433 0.00083 0.00002 0.00059 0.00062 2.72495 R73 4.91829 -0.00009 -0.00533 -0.01653 -0.02196 4.89633 R74 2.06884 -0.00068 -0.00072 0.00005 -0.00067 2.06817 R75 2.05938 0.00002 0.00007 -0.00005 0.00002 2.05940 R76 2.06601 -0.00028 0.00014 -0.00074 -0.00060 2.06541 A1 2.17522 -0.00051 0.00072 -0.00187 -0.00116 2.17406 A2 2.15213 -0.00235 -0.00058 -0.00330 -0.00391 2.14821 A3 1.94741 0.00285 -0.00074 0.00744 0.00668 1.95409 A4 1.93954 -0.00077 -0.00182 0.00382 0.00200 1.94154 A5 1.93551 0.00061 -0.00068 0.00258 0.00189 1.93740 A6 1.97242 0.00127 0.00263 -0.00365 -0.00102 1.97140 A7 1.85192 0.00030 0.00093 -0.00095 -0.00002 1.85190 A8 1.92729 0.00019 0.00030 0.00002 0.00031 1.92760 A9 1.83053 -0.00169 -0.00141 -0.00198 -0.00339 1.82713 A10 1.93833 -0.00021 0.00044 -0.00165 -0.00121 1.93712 A11 1.84705 0.00019 -0.00130 0.00574 0.00443 1.85148 A12 1.92072 -0.00031 -0.00030 0.00035 0.00005 1.92077 A13 1.88957 0.00016 0.00090 -0.00210 -0.00119 1.88838 A14 1.98867 0.00057 0.00071 0.00152 0.00223 1.99090 A15 1.87253 -0.00043 -0.00062 -0.00363 -0.00425 1.86828 A16 1.93140 0.00019 -0.00121 0.00066 -0.00056 1.93084 A17 1.87370 0.00027 0.00153 0.00204 0.00356 1.87727 A18 1.98101 -0.00005 -0.00047 0.00049 0.00001 1.98102 A19 1.87643 -0.00040 0.00067 0.00059 0.00125 1.87769 A20 1.98292 0.00011 0.00081 -0.00373 -0.00292 1.97999 A21 1.80783 -0.00015 -0.00114 0.00033 -0.00082 1.80701 A22 2.13212 0.00048 -0.00018 0.00199 0.00182 2.13393 A23 2.08948 -0.00021 0.00008 -0.00009 -0.00002 2.08946 A24 2.05877 -0.00028 0.00012 -0.00153 -0.00143 2.05735 A25 1.99212 -0.00041 0.00069 0.00011 0.00081 1.99293 A26 2.06507 0.00195 -0.00317 0.00398 0.00081 2.06588 A27 1.91679 0.00056 -0.00030 0.00139 0.00110 1.91788 A28 1.89799 -0.00027 -0.00062 0.00077 0.00015 1.89814 A29 2.10032 0.00213 0.00326 -0.00178 0.00012 2.10044 A30 2.07340 0.00038 -0.00008 0.00547 0.00402 2.07742 A31 2.10926 -0.00245 -0.00375 -0.00222 -0.00732 2.10194 A32 2.10794 0.00178 0.00086 0.00111 0.00197 2.10991 A33 1.92680 -0.00010 -0.00008 0.00067 0.00058 1.92739 A34 1.92462 0.00050 0.00013 0.00216 0.00229 1.92692 A35 1.83257 -0.00056 -0.00148 0.00070 -0.00078 1.83179 A36 1.93084 -0.00002 0.00033 -0.00108 -0.00075 1.93009 A37 1.91888 0.00013 0.00072 -0.00143 -0.00071 1.91817 A38 1.92795 0.00004 0.00031 -0.00093 -0.00063 1.92732 A39 1.89934 -0.00050 -0.00128 0.00333 0.00204 1.90138 A40 1.93395 0.00002 0.00195 -0.00143 0.00060 1.93455 A41 1.89930 0.00149 0.00095 0.00486 0.00582 1.90513 A42 1.92315 0.00037 0.00071 -0.00390 -0.00319 1.91996 A43 1.87660 0.00048 0.00039 0.00039 0.00076 1.87736 A44 1.93023 -0.00180 -0.00274 -0.00301 -0.00584 1.92438 A45 1.87794 0.00104 0.00381 -0.00170 0.00210 1.88004 A46 1.95011 0.00151 -0.00076 -0.00105 -0.00169 1.94842 A47 2.04210 -0.00502 -0.00648 0.00871 0.00224 2.04434 A48 1.88941 -0.00047 0.00361 -0.00173 0.00187 1.89128 A49 1.78928 0.00154 0.00278 -0.00368 -0.00092 1.78836 A50 1.90296 0.00160 -0.00181 -0.00145 -0.00326 1.89969 A51 1.90729 -0.00086 0.00003 -0.00155 -0.00144 1.90585 A52 1.88540 0.00053 0.00063 -0.00052 0.00009 1.88549 A53 1.95610 -0.00194 -0.00412 0.00222 -0.00191 1.95419 A54 1.88070 -0.00005 0.00204 0.00164 0.00367 1.88437 A55 1.88626 0.00278 0.00003 0.00282 0.00283 1.88910 A56 1.94646 -0.00043 0.00157 -0.00461 -0.00303 1.94342 A57 1.94923 0.00017 -0.00024 0.00081 0.00065 1.94989 A58 1.84666 0.00050 -0.00074 0.00505 0.00428 1.85093 A59 1.96791 -0.00045 0.00184 -0.00550 -0.00367 1.96424 A60 1.89897 0.00010 -0.00196 0.00465 0.00265 1.90163 A61 1.94228 -0.00009 0.00169 -0.00215 -0.00048 1.94180 A62 1.85235 -0.00020 -0.00096 -0.00220 -0.00314 1.84921 A63 1.81090 -0.00018 0.00172 0.00023 0.00192 1.81282 A64 1.94809 -0.00007 0.00240 -0.00435 -0.00196 1.94613 A65 1.91453 0.00007 -0.00111 0.00245 0.00135 1.91589 A66 1.92501 -0.00020 -0.00165 -0.00029 -0.00186 1.92315 A67 1.91973 0.00038 0.00022 -0.00062 -0.00041 1.91932 A68 1.94143 0.00000 -0.00138 0.00241 0.00100 1.94243 A69 2.04268 -0.00095 -0.00127 0.00221 0.00107 2.04375 A70 2.10829 -0.00344 -0.00359 0.00209 -0.00157 2.10673 A71 1.86562 -0.00023 0.00078 -0.00239 -0.00161 1.86400 A72 1.89242 -0.00043 -0.00008 -0.00098 -0.00105 1.89137 A73 1.99934 -0.00060 0.00056 0.00000 0.00057 1.99991 A74 2.12347 0.00092 0.00168 -0.00098 0.00070 2.12417 A75 1.39628 -0.00135 0.00230 -0.00274 -0.00046 1.39582 A76 2.16035 -0.00031 -0.00223 0.00101 -0.00126 2.15909 A77 2.53366 0.00026 -0.00129 -0.00278 -0.00404 2.52962 A78 2.01508 0.00079 0.00054 -0.00101 -0.00053 2.01455 A79 1.83811 0.00008 -0.00185 0.00420 0.00235 1.84046 A80 1.92389 -0.00031 0.00255 -0.00393 -0.00137 1.92252 A81 1.92511 -0.00001 -0.00027 -0.00154 -0.00180 1.92331 A82 1.93433 0.00014 -0.00015 -0.00061 -0.00079 1.93354 A83 1.93409 0.00017 0.00013 0.00039 0.00051 1.93460 A84 1.34937 -0.00012 -0.00222 0.00412 0.00188 1.35125 A85 1.90767 -0.00007 -0.00041 0.00145 0.00107 1.90873 A86 2.64692 -0.00049 0.00334 -0.01325 -0.00990 2.63702 A87 1.59914 0.00048 -0.00122 0.00896 0.00776 1.60689 A88 1.88031 0.00073 -0.00085 0.00359 0.00276 1.88307 A89 1.92807 -0.00070 0.00029 -0.00078 -0.00050 1.92756 A90 1.96266 -0.00183 0.00238 -0.01045 -0.00803 1.95463 A91 1.90864 -0.00074 -0.00102 -0.00130 -0.00233 1.90631 A92 1.92876 0.00077 0.00272 0.00126 0.00397 1.93273 A93 1.85538 0.00176 -0.00357 0.00773 0.00414 1.85952 A94 1.93564 -0.00013 0.00069 0.00056 0.00125 1.93689 A95 1.92963 -0.00055 -0.00045 0.00383 0.00339 1.93302 A96 1.91641 0.00177 0.00384 -0.00299 0.00085 1.91726 A97 1.82278 -0.00005 -0.00100 -0.00054 -0.00154 1.82123 A98 1.93965 -0.00034 -0.00108 0.00340 0.00233 1.94198 A99 1.91812 -0.00082 -0.00235 -0.00410 -0.00644 1.91167 A100 1.92715 -0.00001 -0.00025 0.00086 0.00061 1.92776 A101 1.91653 -0.00051 0.00026 -0.00115 -0.00088 1.91564 A102 1.92956 0.00065 -0.00024 0.00074 0.00050 1.93006 A103 1.90189 0.00025 0.00084 -0.00153 -0.00069 1.90120 A104 1.84119 -0.00026 0.00030 0.00031 0.00061 1.84179 A105 1.94625 -0.00011 -0.00090 0.00082 -0.00008 1.94616 A106 1.93064 -0.00074 0.00061 -0.00204 -0.00143 1.92921 A107 1.88610 0.00017 0.00020 0.00107 0.00127 1.88737 A108 1.92991 0.00140 0.00019 0.00140 0.00159 1.93150 A109 1.88135 0.00008 -0.00021 0.00142 0.00121 1.88256 A110 1.92089 -0.00087 -0.00081 -0.00078 -0.00159 1.91929 A111 1.91395 -0.00005 0.00002 -0.00103 -0.00101 1.91294 A112 1.90631 -0.00109 0.00152 -0.00886 -0.00732 1.89899 A113 1.91850 -0.00104 -0.00172 0.00332 0.00158 1.92008 A114 1.93299 0.00105 0.00005 0.00074 0.00080 1.93379 A115 1.84285 0.00198 0.00235 0.00288 0.00525 1.84810 A116 1.93388 0.00027 -0.00052 0.00193 0.00138 1.93526 A117 1.92724 -0.00117 -0.00158 -0.00001 -0.00159 1.92565 A118 1.97715 0.00046 0.00104 0.00024 0.00129 1.97844 A119 1.86027 -0.00064 -0.00069 0.00041 -0.00028 1.85998 A120 1.90954 -0.00042 -0.00134 0.00076 -0.00058 1.90896 A121 1.86854 -0.00087 -0.00132 0.00137 0.00005 1.86859 A122 2.06977 0.00461 0.00495 0.00567 0.01062 2.08039 A123 2.13157 -0.00075 -0.00088 0.00109 0.00030 2.13187 A124 2.17902 -0.00096 -0.00100 -0.00087 -0.00187 2.17715 A125 2.08176 -0.00388 -0.00433 -0.00667 -0.01097 2.07079 A126 1.85308 -0.00396 -0.00083 -0.01275 -0.01358 1.83950 A127 2.13310 0.00913 0.00652 0.01082 0.01735 2.15044 A128 1.93664 0.00149 0.00412 -0.00076 0.00335 1.93999 A129 1.83404 -0.00063 -0.00175 0.00054 -0.00121 1.83283 A130 1.94191 -0.00002 -0.00260 0.00539 0.00278 1.94470 A131 1.90898 -0.00048 -0.00138 0.00049 -0.00089 1.90809 A132 1.93083 -0.00006 0.00011 0.00002 0.00011 1.93094 A133 1.90875 -0.00037 0.00140 -0.00583 -0.00443 1.90433 A134 0.65638 0.00004 0.00272 -0.00478 -0.00209 0.65430 A135 1.48489 -0.00119 0.00173 -0.00220 -0.00051 1.48438 A136 1.73672 -0.00089 -0.00261 0.00477 0.00226 1.73899 A137 1.37897 -0.00111 0.00209 -0.00230 -0.00024 1.37873 A138 1.60709 -0.00091 -0.00043 0.00052 0.00020 1.60729 A139 1.52467 -0.00134 0.00311 -0.00965 -0.00658 1.51809 A140 1.70362 -0.00125 0.00249 -0.01106 -0.00848 1.69514 D1 -0.07004 -0.00029 0.00190 0.00029 0.00219 -0.06785 D2 -3.12934 -0.00012 0.00165 -0.00507 -0.00341 -3.13275 D3 2.92053 -0.00017 -0.00327 0.02105 0.01776 2.93829 D4 -0.13876 0.00000 -0.00352 0.01569 0.01215 -0.12661 D5 0.42498 0.00002 -0.00392 -0.00351 -0.00742 0.41756 D6 -2.58099 0.00027 0.00072 -0.02143 -0.02074 -2.60173 D7 2.13564 0.00181 -0.00680 0.07426 0.06751 2.20315 D8 -0.98437 -0.00174 -0.03870 -0.00319 -0.04195 -1.02632 D9 -1.13947 0.00172 -0.01124 0.09201 0.08084 -1.05863 D10 2.02370 -0.00183 -0.04314 0.01457 -0.02862 1.99508 D11 3.07336 0.00023 0.00096 0.00164 0.00260 3.07595 D12 1.02657 0.00004 0.00042 0.00166 0.00208 1.02864 D13 -0.99125 0.00058 0.00200 0.00264 0.00464 -0.98661 D14 1.01791 -0.00005 0.00139 -0.00126 0.00013 1.01804 D15 -1.02888 -0.00024 0.00084 -0.00123 -0.00039 -1.02927 D16 -3.04669 0.00031 0.00242 -0.00025 0.00217 -3.04452 D17 -1.03180 0.00085 0.00193 0.00187 0.00381 -1.02799 D18 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0.52223 0.00040 0.01523 -0.01540 -0.00017 0.52205 D110 2.52567 0.00003 0.01775 -0.01785 -0.00010 2.52557 D111 -1.62246 0.00037 0.01595 -0.01719 -0.00123 -1.62370 D112 1.13770 0.00081 -0.02630 0.07991 0.05364 1.19133 D113 -1.06833 0.00101 -0.02884 0.08492 0.05604 -1.01228 D114 -3.13156 0.00105 -0.02682 0.08181 0.05499 -3.07657 D115 2.22386 0.00170 0.00011 0.01403 0.01411 2.23797 D116 -2.04506 0.00289 0.00283 0.01432 0.01714 -2.02793 D117 0.08933 0.00141 -0.00028 0.01705 0.01674 0.10607 D118 3.05459 0.00027 0.00280 -0.01881 -0.01603 3.03856 D119 -0.08111 -0.00039 0.00090 -0.02523 -0.02436 -0.10548 D120 2.81913 -0.00007 0.00285 -0.00933 -0.00652 2.81261 D121 1.21236 0.00058 0.00036 0.00304 0.00339 1.21575 D122 1.24569 0.00083 -0.00499 0.01586 0.01080 1.25649 D123 -1.14562 -0.00031 0.00904 -0.01931 -0.01027 -1.15589 D124 -2.75238 0.00034 0.00655 -0.00694 -0.00036 -2.75275 D125 -2.71906 0.00059 0.00120 0.00588 0.00704 -2.71201 D126 -2.94741 0.00026 0.00156 0.00628 0.00782 -2.93959 D127 -0.86011 0.00032 0.00164 0.00593 0.00752 -0.85258 D128 1.24812 0.00002 0.00262 0.00419 0.00680 1.25492 D129 -2.63036 0.00007 0.00204 -0.00471 -0.00268 -2.63305 D130 -1.14048 -0.00014 0.00102 0.00394 0.00494 -1.13554 D131 -0.95979 0.00023 -0.00536 0.01737 0.01203 -0.94776 D132 -0.70157 -0.00008 -0.00103 -0.00421 -0.00524 -0.70681 D133 0.78831 -0.00029 -0.00205 0.00443 0.00239 0.79070 D134 0.96900 0.00008 -0.00842 0.01787 0.00948 0.97848 D135 1.71589 0.00001 0.00149 -0.00282 -0.00134 1.71455 D136 -3.07742 -0.00020 0.00047 0.00583 0.00628 -3.07113 D137 -2.89673 0.00017 -0.00591 0.01926 0.01337 -2.88335 D138 3.07971 -0.00113 0.00288 -0.00019 0.00266 3.08237 D139 1.01745 -0.00045 0.00285 -0.00119 0.00166 1.01911 D140 -1.06948 -0.00037 0.00362 -0.00394 -0.00032 -1.06980 D141 0.99588 -0.00027 0.00447 -0.00034 0.00411 0.99999 D142 -1.06637 0.00041 0.00444 -0.00135 0.00310 -1.06327 D143 3.12988 0.00049 0.00521 -0.00409 0.00112 3.13100 D144 -1.07388 -0.00083 0.00724 -0.00278 0.00442 -1.06946 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-0.00244 0.92267 D163 -1.17248 0.00028 0.00022 -0.00161 -0.00140 -1.17388 D164 2.95595 0.00033 0.00134 -0.00236 -0.00103 2.95493 D165 -1.19421 0.00048 0.00197 0.00089 0.00286 -1.19135 D166 2.99138 0.00050 0.00092 0.00298 0.00390 2.99527 D167 0.83663 0.00055 0.00204 0.00223 0.00427 0.84090 D168 -1.02613 -0.00081 -0.00208 0.00546 0.00337 -1.02276 D169 -3.10909 -0.00034 -0.00210 0.00317 0.00107 -3.10802 D170 1.09219 0.00050 0.00087 0.00152 0.00239 1.09457 D171 -0.67543 -0.00025 -0.00514 0.00498 -0.00015 -0.67558 D172 1.47266 0.00057 -0.00231 0.00593 0.00363 1.47629 D173 -2.80165 -0.00018 -0.00554 0.00480 -0.00074 -2.80239 D174 -0.95120 0.00074 0.00220 0.00196 0.00416 -0.94704 D175 1.10452 0.00052 0.00241 0.00316 0.00557 1.11009 D176 -3.08373 0.00140 0.00268 0.00339 0.00606 -3.07766 D177 1.15516 0.00026 0.00290 0.00010 0.00300 1.15816 D178 -3.07230 0.00004 0.00311 0.00130 0.00441 -3.06789 D179 -0.97736 0.00092 0.00338 0.00153 0.00491 -0.97245 D180 -3.03634 0.00012 0.00243 0.00045 0.00288 -3.03346 D181 -0.98062 -0.00010 0.00265 0.00164 0.00429 -0.97632 D182 1.11432 0.00078 0.00292 0.00187 0.00479 1.11911 D183 1.49130 -0.00024 0.00376 -0.01260 -0.00884 1.48246 D184 -2.70835 -0.00005 0.00351 -0.01100 -0.00749 -2.71584 D185 -0.64617 0.00004 0.00422 -0.01222 -0.00800 -0.65417 D186 -1.05835 0.00013 -0.00619 0.00876 0.00255 -1.05580 D187 0.99573 -0.00057 -0.00398 0.00161 -0.00236 0.99338 D188 3.08704 0.00029 -0.00407 0.00561 0.00154 3.08859 D189 -3.11698 0.00030 -0.00665 0.00778 0.00110 -3.11587 D190 -1.06289 -0.00040 -0.00444 0.00062 -0.00380 -1.06670 D191 1.02842 0.00046 -0.00453 0.00462 0.00009 1.02851 D192 1.07946 0.00081 -0.00609 0.00862 0.00252 1.08198 D193 3.13354 0.00011 -0.00387 0.00147 -0.00239 3.13115 D194 -1.05834 0.00097 -0.00397 0.00547 0.00151 -1.05683 D195 -0.91336 -0.00042 -0.00443 0.00775 0.00333 -0.91003 D196 -3.05159 0.00017 -0.00477 0.00992 0.00515 -3.04645 D197 1.16479 0.00063 -0.00405 0.00929 0.00524 1.17003 D198 -0.06219 -0.00146 -0.00121 -0.03065 -0.03189 -0.09408 D199 3.09310 -0.00017 0.00930 -0.03712 -0.02783 3.06527 D200 -2.62226 -0.00034 -0.00504 -0.01852 -0.02352 -2.64578 D201 -1.58763 -0.00045 0.01261 -0.03247 -0.01995 -1.60758 D202 -1.91848 -0.00055 0.01186 -0.03081 -0.01903 -1.93751 D203 -2.24433 -0.00056 0.01007 -0.02837 -0.01834 -2.26268 D204 0.92572 0.00063 0.01926 -0.04319 -0.02393 0.90179 D205 0.59487 0.00053 0.01851 -0.04153 -0.02302 0.57185 D206 0.26901 0.00052 0.01672 -0.03910 -0.02232 0.24669 D207 1.10006 0.00001 -0.01503 0.00515 -0.00987 1.09019 D208 -3.12167 -0.00016 -0.01558 0.00565 -0.00992 -3.13159 D209 -1.05778 -0.00098 -0.01626 0.00180 -0.01447 -1.07226 Item Value Threshold Converged? Maximum Force 0.009125 0.000450 NO RMS Force 0.001056 0.000300 NO Maximum Displacement 0.199267 0.001800 NO RMS Displacement 0.032766 0.001200 NO Predicted change in Energy=-9.555534D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 01:01:06 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.832019 0.041858 1.559623 2 6 0 -3.392578 -1.386944 -0.261777 3 6 0 -4.496171 -0.671555 -1.059871 4 6 0 -4.558273 0.819915 -0.697641 5 6 0 -4.300541 1.020527 0.776790 6 1 0 -5.443586 -1.138500 -0.755330 7 1 0 -3.755629 1.327372 -1.246336 8 1 0 -4.439460 2.016831 1.185525 9 1 0 -3.388155 -2.456394 -0.466110 10 8 0 -3.608464 -1.252994 1.143527 11 8 0 -2.097610 -0.832171 -0.483152 12 8 0 -4.335789 -0.922787 -2.440040 13 1 0 -3.888323 -0.169057 -2.864105 14 8 0 -5.732703 1.464331 -1.157171 15 1 0 -6.503744 1.042479 -0.741569 16 6 0 -3.328261 0.278841 2.962439 17 8 0 -3.818608 -0.418088 3.976048 18 8 0 -2.399937 1.053319 3.135831 19 6 0 -4.947824 -1.306285 3.790633 20 1 0 -5.784660 -0.769785 3.335743 21 1 0 -4.661937 -2.162056 3.177284 22 1 0 -5.217434 -1.631166 4.794131 23 6 0 -0.364799 -0.192473 -1.925320 24 6 0 0.959287 -0.901827 0.010435 25 6 0 0.967278 -2.230601 -0.753516 26 6 0 -0.483898 -2.603992 -1.140178 27 6 0 -1.307864 -1.349160 -1.573951 28 1 0 0.276066 -0.497163 -2.759847 29 1 0 1.347801 -3.006311 -0.080460 30 1 0 -0.404189 -3.286063 -1.988014 31 1 0 -1.953272 -1.573626 -2.422085 32 1 0 0.306326 -1.023626 0.887008 33 8 0 0.440147 0.170436 -0.795865 34 8 0 2.166685 -0.489891 0.587822 35 8 0 1.737492 -2.154749 -1.941530 36 1 0 2.658660 -2.382694 -1.696908 37 8 0 -1.148865 -3.327458 -0.119619 38 1 0 -1.291898 -2.731467 0.634901 39 6 0 -1.190535 1.002770 -2.391445 40 8 0 -0.946335 2.147335 -1.723947 41 8 0 -1.998089 0.907505 -3.290551 42 6 0 -1.622624 3.326626 -2.238914 43 1 0 -1.159586 4.172064 -1.730497 44 1 0 -1.481723 3.399425 -3.317500 45 1 0 -2.690975 3.276406 -2.015739 46 6 0 3.742388 1.328692 0.281724 47 6 0 5.219374 0.399568 1.878931 48 6 0 4.918742 -1.030888 1.386168 49 6 0 4.447284 -1.006935 -0.065826 50 6 0 3.254862 -0.054904 -0.228984 51 1 0 4.610973 1.618580 -0.312682 52 1 0 4.136244 -1.478899 2.006143 53 1 0 5.269785 -0.626100 -0.686145 54 1 0 2.954489 0.000913 -1.277729 55 1 0 5.356571 0.419343 2.967492 56 8 0 4.117472 1.248640 1.650185 57 8 0 6.350973 0.906978 1.212264 58 1 0 6.979344 0.166137 1.127703 59 8 0 6.111049 -1.825856 1.389294 60 1 0 6.246460 -2.200004 2.275074 61 8 0 4.088265 -2.314229 -0.498997 62 1 0 4.840087 -2.898646 -0.296824 63 6 0 2.646543 2.390475 0.192218 64 8 0 2.611452 3.206896 -0.872228 65 8 0 1.792104 2.509497 1.044727 66 6 0 3.626626 3.213585 -1.896279 67 1 0 3.673503 2.249543 -2.412227 68 1 0 3.312759 3.984325 -2.599900 69 1 0 4.604638 3.479439 -1.487137 70 19 0 -0.720973 1.880443 1.091010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1396168 0.0576564 0.0561969 Leave Link 202 at Fri Oct 17 01:01:06 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5989.2824555535 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 01:01:06 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 1.10D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 648 648 649 649 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 01:01:08 2014, MaxMem= 1048576000 cpu: 12.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 01:01:08 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= 0.000947 0.005618 0.002070 Rot= 1.000000 0.000331 0.000028 0.000474 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81461895383 Leave Link 401 at Fri Oct 17 01:01:20 2014, MaxMem= 1048576000 cpu: 96.0 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99009816022 DIIS: error= 1.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99009816022 IErMin= 1 ErrMin= 1.50D-03 ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-03 BMatP= 3.29D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.899 Goal= None Shift= 0.000 GapD= 0.899 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.64D-04 MaxDP=1.13D-02 OVMax= 1.41D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.64D-04 CP: 1.00D+00 E= -2771.99615777546 Delta-E= -0.006059615234 Rises=F Damp=F DIIS: error= 1.78D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99615777546 IErMin= 2 ErrMin= 1.78D-04 ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-05 BMatP= 3.29D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: -0.496D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.495D-01 0.105D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.04D-05 MaxDP=1.49D-03 DE=-6.06D-03 OVMax= 3.01D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.82D-05 CP: 1.00D+00 1.07D+00 E= -2771.99618117711 Delta-E= -0.000023401655 Rises=F Damp=F DIIS: error= 2.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.99618117711 IErMin= 2 ErrMin= 1.78D-04 ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-05 BMatP= 7.02D-05 IDIUse=3 WtCom= 4.03D-01 WtEn= 5.97D-01 Coeff-Com: -0.430D-01 0.586D+00 0.457D+00 Coeff-En: 0.000D+00 0.390D+00 0.610D+00 Coeff: -0.173D-01 0.469D+00 0.549D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=1.72D-03 DE=-2.34D-05 OVMax= 3.41D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 1.08D+00 3.96D-01 E= -2771.99622915855 Delta-E= -0.000047981439 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99622915855 IErMin= 4 ErrMin= 1.10D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-05 BMatP= 7.02D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.184D-01 0.203D+00 0.373D+00 0.442D+00 Coeff-En: 0.000D+00 0.000D+00 0.293D+00 0.707D+00 Coeff: -0.183D-01 0.203D+00 0.373D+00 0.442D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=8.07D-06 MaxDP=8.90D-04 DE=-4.80D-05 OVMax= 1.70D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.33D-06 CP: 1.00D+00 1.08D+00 5.76D-01 5.38D-01 E= -2771.99625461315 Delta-E= -0.000025454601 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99625461315 IErMin= 5 ErrMin= 1.72D-05 ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-07 BMatP= 3.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-02 0.637D-01 0.174D+00 0.254D+00 0.515D+00 Coeff: -0.654D-02 0.637D-01 0.174D+00 0.254D+00 0.515D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=1.81D-04 DE=-2.55D-05 OVMax= 2.66D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 1.08D+00 5.82D-01 5.88D-01 7.25D-01 E= -2771.99625533213 Delta-E= -0.000000718977 Rises=F Damp=F DIIS: error= 7.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99625533213 IErMin= 6 ErrMin= 7.72D-06 ErrMax= 7.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 9.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-03-0.307D-03 0.335D-01 0.682D-01 0.294D+00 0.605D+00 Coeff: -0.477D-03-0.307D-03 0.335D-01 0.682D-01 0.294D+00 0.605D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.93D-07 MaxDP=4.43D-05 DE=-7.19D-07 OVMax= 8.79D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.69D-07 CP: 1.00D+00 1.08D+00 5.88D-01 5.96D-01 7.80D-01 CP: 6.88D-01 E= -2771.99625541613 Delta-E= -0.000000084003 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99625541613 IErMin= 7 ErrMin= 3.26D-06 ErrMax= 3.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-03-0.702D-02 0.213D-02 0.155D-01 0.125D+00 0.367D+00 Coeff-Com: 0.497D+00 Coeff: 0.379D-03-0.702D-02 0.213D-02 0.155D-01 0.125D+00 0.367D+00 Coeff: 0.497D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=2.02D-05 DE=-8.40D-08 OVMax= 4.48D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 1.08D+00 5.89D-01 5.98D-01 7.96D-01 CP: 7.24D-01 6.88D-01 E= -2771.99625542937 Delta-E= -0.000000013240 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99625542937 IErMin= 8 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-09 BMatP= 1.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-03-0.411D-02-0.360D-02-0.324D-03 0.316D-01 0.134D+00 Coeff-Com: 0.294D+00 0.548D+00 Coeff: 0.282D-03-0.411D-02-0.360D-02-0.324D-03 0.316D-01 0.134D+00 Coeff: 0.294D+00 0.548D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=8.34D-08 MaxDP=7.76D-06 DE=-1.32D-08 OVMax= 1.37D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.95D-08 CP: 1.00D+00 1.08D+00 5.88D-01 5.99D-01 8.00D-01 CP: 7.46D-01 7.48D-01 7.41D-01 E= -2771.99625543096 Delta-E= -0.000000001588 Rises=F Damp=F DIIS: error= 2.91D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99625543096 IErMin= 9 ErrMin= 2.91D-07 ErrMax= 2.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-10 BMatP= 1.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.952D-04-0.112D-02-0.240D-02-0.272D-02-0.287D-02 0.159D-01 Coeff-Com: 0.845D-01 0.312D+00 0.597D+00 Coeff: 0.952D-04-0.112D-02-0.240D-02-0.272D-02-0.287D-02 0.159D-01 Coeff: 0.845D-01 0.312D+00 0.597D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=2.56D-06 DE=-1.59D-09 OVMax= 4.82D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 1.00D+00 1.08D+00 5.88D-01 5.99D-01 8.02D-01 CP: 7.51D-01 7.70D-01 8.20D-01 7.65D-01 E= -2771.99625543108 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 9.58D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99625543108 IErMin=10 ErrMin= 9.58D-08 ErrMax= 9.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-11 BMatP= 2.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D-05 0.804D-04-0.657D-03-0.132D-02-0.620D-02-0.120D-01 Coeff-Com: -0.122D-02 0.722D-01 0.293D+00 0.656D+00 Coeff: 0.441D-05 0.804D-04-0.657D-03-0.132D-02-0.620D-02-0.120D-01 Coeff: -0.122D-02 0.722D-01 0.293D+00 0.656D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=7.95D-07 DE=-1.13D-10 OVMax= 1.70D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.67D-09 CP: 1.00D+00 1.08D+00 5.88D-01 5.99D-01 8.02D-01 CP: 7.52D-01 7.79D-01 8.39D-01 8.30D-01 7.84D-01 E= -2771.99625543127 Delta-E= -0.000000000195 Rises=F Damp=F DIIS: error= 4.32D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.99625543127 IErMin=11 ErrMin= 4.32D-08 ErrMax= 4.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-12 BMatP= 2.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-05 0.147D-03-0.190D-03-0.556D-03-0.346D-02-0.855D-02 Coeff-Com: -0.803D-02 0.160D-01 0.126D+00 0.404D+00 0.474D+00 Coeff: -0.530D-05 0.147D-03-0.190D-03-0.556D-03-0.346D-02-0.855D-02 Coeff: -0.803D-02 0.160D-01 0.126D+00 0.404D+00 0.474D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.69D-09 MaxDP=3.97D-07 DE=-1.95D-10 OVMax= 5.32D-07 SCF Done: E(RB3LYP) = -2771.99625543 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0072 KE= 2.752240043457D+03 PE=-1.845761133149D+04 EE= 6.944092577045D+03 Leave Link 502 at Fri Oct 17 01:04:32 2014, MaxMem= 1048576000 cpu: 1529.7 (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 Fri Oct 17 01:04:33 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 17 01:04:33 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 Fri Oct 17 01:05:27 2014, MaxMem= 1048576000 cpu: 436.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.48287183D-01 4.47291481D-01 6.10607566D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002005481 0.001031808 0.000274956 2 6 -0.000118263 0.001669787 0.000438477 3 6 0.000351342 -0.000046462 -0.000727714 4 6 -0.000948151 0.000492736 0.000470304 5 6 0.000191637 -0.000360815 -0.000897587 6 1 -0.000243672 -0.000540825 -0.000009637 7 1 0.000512900 0.000596124 -0.000487327 8 1 -0.000089971 0.000350242 0.000179383 9 1 -0.000344166 -0.000935245 -0.000371778 10 8 0.000803376 -0.000515956 -0.000608989 11 8 -0.000079570 0.000164740 -0.000103389 12 8 -0.000439493 0.000545969 0.000192687 13 1 0.000286522 -0.000625113 0.000445157 14 8 -0.000020952 -0.000377781 0.000299769 15 1 0.000590939 0.000196591 -0.000165807 16 6 0.004512619 -0.004530568 -0.001765085 17 8 -0.001073671 0.000123523 0.000529583 18 8 -0.000952456 0.002810930 0.000236284 19 6 -0.000571087 0.000137985 0.000545437 20 1 -0.000015065 -0.000058708 -0.000108538 21 1 -0.000016480 0.000251836 0.000370573 22 1 -0.000040172 0.000247941 0.000203743 23 6 0.000381894 -0.000469000 0.001171303 24 6 0.000159006 -0.000551473 0.000560001 25 6 0.000682890 -0.000173505 0.000027555 26 6 -0.000933241 0.000849117 0.001000550 27 6 0.000875414 -0.000284389 0.000893528 28 1 0.000360597 -0.000291035 -0.000731211 29 1 -0.000012425 -0.000354884 0.000336987 30 1 -0.000223886 -0.000170950 -0.000875083 31 1 -0.000626338 -0.000385369 -0.000591002 32 1 -0.000338368 -0.000343843 0.000359754 33 8 0.000697068 0.000893245 -0.000383435 34 8 -0.001379658 0.000292352 -0.000409992 35 8 0.001927141 0.000041442 0.000408764 36 1 -0.000718481 0.000630054 0.000116745 37 8 0.001349889 -0.000329765 0.000837791 38 1 -0.000613303 0.000248866 -0.000820341 39 6 0.000281552 0.000366350 0.000545139 40 8 0.000222191 0.000291471 -0.001579582 41 8 -0.000513668 0.000423651 -0.000360716 42 6 -0.000490307 0.000494018 -0.000134681 43 1 0.000317111 -0.000268687 0.000137153 44 1 0.000141291 -0.000166301 -0.000251885 45 1 -0.000210664 0.000100289 -0.000347802 46 6 -0.000625307 -0.000155325 0.000623665 47 6 0.000119796 0.000162753 -0.000736605 48 6 -0.000232521 -0.000289639 0.000555210 49 6 -0.000557610 -0.001185233 -0.000453882 50 6 0.000501429 -0.000278856 -0.000111853 51 1 0.000829982 0.000434223 -0.000575998 52 1 -0.000341981 -0.000547102 0.000364250 53 1 0.000305000 0.000324689 -0.000386321 54 1 -0.000328253 -0.000013864 -0.000784672 55 1 0.000053648 0.000269385 0.000415185 56 8 0.000066369 -0.000404018 -0.000314093 57 8 0.000684165 0.000520279 0.000152605 58 1 -0.000330855 0.000265808 0.000076553 59 8 0.000112837 -0.000360612 0.000437827 60 1 -0.000146489 0.000375154 -0.000445067 61 8 -0.000725664 -0.000486044 -0.000897007 62 1 -0.000428970 0.000676206 0.000055172 63 6 0.002676044 0.001185353 0.000144617 64 8 -0.000616523 -0.000841622 -0.000440507 65 8 -0.002177697 0.000111416 0.000537533 66 6 -0.000565865 -0.000592253 -0.000383879 67 1 0.000412811 0.000537438 -0.000168261 68 1 -0.000305444 -0.000121610 -0.000066001 69 1 -0.000023340 -0.000089864 0.000691975 70 19 0.000018049 -0.000967059 0.002859513 ------------------------------------------------------------------- Cartesian Forces: Max 0.004530568 RMS 0.000805845 Leave Link 716 at Fri Oct 17 01:05:28 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 0.005228559 RMS 0.000729275 Search for a local minimum. Step number 15 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .72927D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 15 DE= -7.61D-04 DEPred=-9.56D-04 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 1.0091D+00 7.0132D-01 Trust test= 7.96D-01 RLast= 2.34D-01 DXMaxT set to 7.01D-01 ITU= 1 0 1 0 -1 0 0 1 0 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00330 0.00496 0.00504 0.00605 Eigenvalues --- 0.00621 0.00670 0.00700 0.00933 0.01068 Eigenvalues --- 0.01095 0.01235 0.01308 0.01377 0.01417 Eigenvalues --- 0.01519 0.01525 0.01536 0.01550 0.01610 Eigenvalues --- 0.01654 0.01660 0.01684 0.01757 0.01803 Eigenvalues --- 0.01922 0.02084 0.02208 0.02240 0.02310 Eigenvalues --- 0.02440 0.02577 0.02791 0.02988 0.03157 Eigenvalues --- 0.03281 0.03407 0.03640 0.03742 0.03875 Eigenvalues --- 0.03997 0.04137 0.04202 0.04281 0.04489 Eigenvalues --- 0.04586 0.04708 0.04771 0.04890 0.04945 Eigenvalues --- 0.05093 0.05136 0.05187 0.05251 0.05339 Eigenvalues --- 0.05403 0.05543 0.05768 0.05835 0.06149 Eigenvalues --- 0.06301 0.06463 0.06511 0.06588 0.06769 Eigenvalues --- 0.06919 0.07051 0.07102 0.07153 0.07300 Eigenvalues --- 0.07756 0.07848 0.07921 0.08120 0.08765 Eigenvalues --- 0.09007 0.09428 0.09509 0.09875 0.10125 Eigenvalues --- 0.10279 0.10317 0.10642 0.10805 0.10855 Eigenvalues --- 0.10868 0.11534 0.11924 0.13168 0.13885 Eigenvalues --- 0.14439 0.14902 0.15298 0.15472 0.15832 Eigenvalues --- 0.15932 0.15956 0.15982 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16005 0.16012 0.16052 Eigenvalues --- 0.16166 0.16195 0.16278 0.16409 0.16858 Eigenvalues --- 0.17336 0.17705 0.18048 0.18247 0.18453 Eigenvalues --- 0.18968 0.19433 0.19778 0.20234 0.20711 Eigenvalues --- 0.21023 0.21545 0.22024 0.22746 0.23093 Eigenvalues --- 0.23696 0.24039 0.24649 0.24714 0.25143 Eigenvalues --- 0.25365 0.25639 0.25891 0.26219 0.26480 Eigenvalues --- 0.26646 0.26811 0.27027 0.27776 0.28138 Eigenvalues --- 0.29118 0.29802 0.30788 0.31318 0.31378 Eigenvalues --- 0.31502 0.31630 0.31696 0.31769 0.31794 Eigenvalues --- 0.31828 0.31845 0.31853 0.32047 0.32080 Eigenvalues --- 0.32631 0.33491 0.33766 0.33817 0.33996 Eigenvalues --- 0.34052 0.34080 0.34205 0.34254 0.34308 Eigenvalues --- 0.34404 0.34494 0.35191 0.37417 0.37574 Eigenvalues --- 0.38733 0.39541 0.40752 0.41259 0.41331 Eigenvalues --- 0.41914 0.42498 0.43448 0.43529 0.43667 Eigenvalues --- 0.43779 0.44315 0.44529 0.45098 0.45474 Eigenvalues --- 0.45518 0.45737 0.46795 0.47558 0.54477 Eigenvalues --- 0.54585 0.55645 0.56716 0.57530 0.57692 Eigenvalues --- 0.57799 0.57859 0.58216 0.58557 0.66919 Eigenvalues --- 0.81339 0.98127 0.99758 2.26295 RFO step: Lambda=-1.39123821D-03 EMin= 2.41396316D-03 Quartic linear search produced a step of -0.14180. Iteration 1 RMS(Cart)= 0.03925490 RMS(Int)= 0.00085175 Iteration 2 RMS(Cart)= 0.00117359 RMS(Int)= 0.00010904 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00010903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010903 ITry= 1 IFail=0 DXMaxC= 2.35D-01 DCOld= 1.00D+10 DXMaxT= 7.01D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52838 0.00039 0.00001 0.00031 0.00032 2.52870 R2 2.60464 0.00059 -0.00025 0.00298 0.00273 2.60737 R3 2.85206 0.00048 0.00015 -0.00091 -0.00076 2.85130 R4 2.90714 0.00009 -0.00006 -0.00049 -0.00055 2.90659 R5 2.05754 0.00099 0.00012 0.00033 0.00045 2.05799 R6 2.69869 -0.00046 -0.00020 0.00277 0.00257 2.70126 R7 2.69491 -0.00067 0.00002 0.00019 0.00021 2.69513 R8 2.90278 0.00025 0.00004 0.00144 0.00148 2.90426 R9 2.07730 0.00044 0.00011 -0.00061 -0.00050 2.07680 R10 2.66827 -0.00063 -0.00002 -0.00108 -0.00110 2.66717 R11 2.85381 -0.00070 0.00001 -0.00030 -0.00029 2.85352 R12 2.07252 0.00089 0.00022 -0.00069 -0.00047 2.07205 R13 2.67630 -0.00060 -0.00005 0.00017 0.00011 2.67641 R14 2.05188 0.00040 0.00006 -0.00002 0.00004 2.05192 R15 2.72594 -0.00072 0.00017 -0.00205 -0.00188 2.72406 R16 1.84010 -0.00055 -0.00004 0.00032 0.00028 1.84038 R17 1.83721 -0.00062 0.00002 -0.00070 -0.00068 1.83653 R18 2.50241 0.00145 -0.00017 0.00328 0.00311 2.50552 R19 2.30799 0.00109 0.00017 -0.00074 -0.00056 2.30743 R20 2.73743 0.00001 0.00027 -0.00246 -0.00219 2.73524 R21 2.06582 0.00003 -0.00003 0.00048 0.00045 2.06627 R22 2.06168 -0.00041 0.00002 -0.00100 -0.00098 2.06070 R23 2.05733 0.00012 -0.00001 0.00038 0.00037 2.05770 R24 2.89736 -0.00054 -0.00017 0.00256 0.00240 2.89976 R25 2.07007 0.00085 0.00009 0.00000 0.00010 2.07017 R26 2.70918 -0.00049 0.00001 0.00089 0.00095 2.71012 R27 2.88313 0.00048 0.00057 -0.00391 -0.00328 2.87985 R28 2.89648 -0.00106 0.00033 -0.00429 -0.00397 2.89251 R29 2.07833 0.00053 0.00015 -0.00056 -0.00042 2.07792 R30 2.71843 -0.00017 0.00004 0.00148 0.00158 2.72002 R31 2.64621 -0.00288 0.00014 -0.00260 -0.00244 2.64377 R32 2.92440 0.00032 -0.00015 0.00143 0.00127 2.92567 R33 2.06968 0.00045 0.00014 -0.00108 -0.00094 2.06875 R34 2.67939 0.00025 -0.00021 0.00314 0.00293 2.68232 R35 2.95286 0.00003 -0.00035 0.00489 0.00454 2.95740 R36 2.06179 0.00077 0.00012 0.00005 0.00017 2.06196 R37 2.67723 -0.00029 0.00002 -0.00050 -0.00048 2.67675 R38 2.05821 0.00091 0.00011 0.00065 0.00076 2.05897 R39 2.69941 -0.00001 -0.00006 0.00195 0.00184 2.70125 R40 1.85188 -0.00079 0.00013 -0.00174 -0.00162 1.85026 R41 1.83699 -0.00039 -0.00002 0.00013 0.00011 1.83710 R42 2.54603 -0.00023 0.00005 -0.00202 -0.00192 2.54411 R43 2.29087 0.00058 0.00000 0.00075 0.00075 2.29162 R44 6.84443 0.00029 -0.00162 0.03498 0.03326 6.87770 R45 2.74712 -0.00028 -0.00010 0.00172 0.00166 2.74878 R46 5.36030 0.00126 -0.00126 0.06095 0.05975 5.42005 R47 2.05942 -0.00001 -0.00001 -0.00003 -0.00004 2.05938 R48 2.06015 0.00026 0.00002 0.00015 0.00017 2.06032 R49 2.06465 0.00013 0.00005 -0.00032 -0.00028 2.06438 R50 7.06889 0.00103 -0.00391 0.10235 0.09840 7.16729 R51 2.93537 0.00011 -0.00013 0.00285 0.00268 2.93805 R52 2.06300 0.00109 0.00045 -0.00103 -0.00058 2.06242 R53 2.68566 -0.00046 0.00039 -0.00576 -0.00537 2.68029 R54 2.88842 0.00006 -0.00020 -0.00022 -0.00046 2.88796 R55 2.91496 0.00136 -0.00003 0.00194 0.00193 2.91689 R56 2.07369 0.00042 0.00004 0.00032 0.00036 2.07406 R57 2.66407 0.00008 -0.00010 0.00136 0.00125 2.66532 R58 2.66071 0.00046 0.00034 -0.00267 -0.00233 2.65838 R59 2.88524 0.00093 0.00014 0.00034 0.00049 2.88573 R60 2.06784 0.00067 0.00007 0.00030 0.00038 2.06821 R61 2.70804 -0.00004 0.00014 -0.00130 -0.00116 2.70688 R62 2.89989 -0.00117 0.00010 -0.00062 -0.00052 2.89936 R63 2.07555 0.00056 0.00005 0.00053 0.00058 2.07613 R64 2.68949 0.00037 -0.00001 0.00031 0.00030 2.68980 R65 2.06422 0.00084 0.00007 0.00026 0.00033 2.06455 R66 1.84270 -0.00042 0.00010 -0.00097 -0.00087 1.84183 R67 1.83501 -0.00057 0.00001 -0.00047 -0.00045 1.83456 R68 1.83960 -0.00073 0.00001 -0.00048 -0.00047 1.83913 R69 2.53591 -0.00035 -0.00074 0.00660 0.00586 2.54177 R70 2.29195 0.00181 0.00033 -0.00213 -0.00163 2.29032 R71 6.65659 -0.00014 0.00522 -0.05945 -0.05439 6.60220 R72 2.72495 -0.00039 -0.00009 -0.00040 -0.00049 2.72446 R73 4.89633 -0.00056 0.00311 -0.02518 -0.02190 4.87442 R74 2.06817 -0.00038 0.00009 -0.00044 -0.00035 2.06782 R75 2.05940 0.00005 0.00000 0.00019 0.00018 2.05958 R76 2.06541 0.00022 0.00009 -0.00049 -0.00040 2.06501 A1 2.17406 0.00028 0.00016 -0.00327 -0.00311 2.17095 A2 2.14821 -0.00140 0.00055 -0.00733 -0.00677 2.14144 A3 1.95409 0.00101 -0.00095 0.01126 0.01031 1.96440 A4 1.94154 -0.00084 -0.00028 0.00226 0.00197 1.94352 A5 1.93740 0.00110 -0.00027 0.00504 0.00478 1.94217 A6 1.97140 0.00086 0.00014 -0.00600 -0.00586 1.96554 A7 1.85190 0.00027 0.00000 -0.00142 -0.00143 1.85047 A8 1.92760 0.00076 -0.00004 0.00227 0.00223 1.92983 A9 1.82713 -0.00222 0.00048 -0.00205 -0.00156 1.82557 A10 1.93712 -0.00018 0.00017 -0.00299 -0.00282 1.93430 A11 1.85148 -0.00037 -0.00063 0.00856 0.00794 1.85942 A12 1.92077 0.00038 -0.00001 -0.00252 -0.00252 1.91824 A13 1.88838 0.00064 0.00017 0.00031 0.00048 1.88886 A14 1.99090 -0.00036 -0.00032 0.00348 0.00316 1.99406 A15 1.86828 -0.00012 0.00060 -0.00645 -0.00584 1.86243 A16 1.93084 -0.00014 0.00008 0.00024 0.00032 1.93116 A17 1.87727 0.00000 -0.00051 0.00455 0.00403 1.88130 A18 1.98102 0.00012 0.00000 0.00100 0.00100 1.98202 A19 1.87769 -0.00038 -0.00018 0.00064 0.00046 1.87814 A20 1.97999 0.00042 0.00041 -0.00514 -0.00473 1.97527 A21 1.80701 -0.00007 0.00012 -0.00074 -0.00063 1.80638 A22 2.13393 0.00039 -0.00026 0.00476 0.00450 2.13844 A23 2.08946 -0.00019 0.00000 -0.00102 -0.00102 2.08844 A24 2.05735 -0.00023 0.00020 -0.00342 -0.00322 2.05412 A25 1.99293 -0.00119 -0.00011 -0.00220 -0.00230 1.99063 A26 2.06588 0.00523 -0.00011 0.00329 0.00317 2.06905 A27 1.91788 -0.00021 -0.00016 0.00072 0.00056 1.91844 A28 1.89814 -0.00028 -0.00002 -0.00046 -0.00049 1.89765 A29 2.10044 0.00271 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-0.00362 -0.00360 -1.31756 D162 0.92267 0.00029 0.00035 -0.00347 -0.00311 0.91956 D163 -1.17388 0.00029 0.00020 -0.00292 -0.00272 -1.17660 D164 2.95493 0.00037 0.00015 -0.00213 -0.00198 2.95294 D165 -1.19135 0.00001 -0.00041 -0.00027 -0.00066 -1.19202 D166 2.99527 0.00001 -0.00055 0.00028 -0.00027 2.99500 D167 0.84090 0.00008 -0.00061 0.00107 0.00047 0.84137 D168 -1.02276 -0.00070 -0.00048 0.00317 0.00271 -1.02005 D169 -3.10802 -0.00023 -0.00015 0.00244 0.00231 -3.10571 D170 1.09457 0.00034 -0.00034 0.00494 0.00460 1.09918 D171 -0.67558 -0.00013 0.00002 0.00652 0.00653 -0.66905 D172 1.47629 0.00023 -0.00051 0.01049 0.00998 1.48627 D173 -2.80239 -0.00009 0.00011 0.00400 0.00411 -2.79828 D174 -0.94704 0.00029 -0.00059 0.00534 0.00474 -0.94230 D175 1.11009 0.00013 -0.00079 0.00575 0.00495 1.11504 D176 -3.07766 0.00074 -0.00086 0.00547 0.00460 -3.07306 D177 1.15816 0.00014 -0.00043 0.00486 0.00443 1.16259 D178 -3.06789 -0.00002 -0.00063 0.00527 0.00464 -3.06325 D179 -0.97245 0.00059 -0.00070 0.00499 0.00429 -0.96817 D180 -3.03346 0.00004 -0.00041 0.00424 0.00384 -3.02962 D181 -0.97632 -0.00011 -0.00061 0.00466 0.00405 -0.97228 D182 1.11911 0.00049 -0.00068 0.00437 0.00369 1.12280 D183 1.48246 -0.00013 0.00125 -0.01851 -0.01725 1.46521 D184 -2.71584 -0.00004 0.00106 -0.01717 -0.01611 -2.73195 D185 -0.65417 -0.00002 0.00113 -0.01777 -0.01664 -0.67081 D186 -1.05580 0.00016 -0.00036 0.00969 0.00929 -1.04650 D187 0.99338 -0.00031 0.00033 -0.00206 -0.00174 0.99163 D188 3.08859 0.00018 -0.00022 0.00653 0.00628 3.09487 D189 -3.11587 0.00025 -0.00016 0.00860 0.00843 -3.10744 D190 -1.06670 -0.00022 0.00054 -0.00314 -0.00261 -1.06930 D191 1.02851 0.00027 -0.00001 0.00544 0.00542 1.03393 D192 1.08198 0.00059 -0.00036 0.01075 0.01038 1.09236 D193 3.13115 0.00012 0.00034 -0.00099 -0.00066 3.13049 D194 -1.05683 0.00062 -0.00021 0.00759 0.00737 -1.04946 D195 -0.91003 -0.00032 -0.00047 0.01305 0.01259 -0.89744 D196 -3.04645 0.00008 -0.00073 0.01496 0.01422 -3.03222 D197 1.17003 0.00040 -0.00074 0.01527 0.01452 1.18455 D198 -0.09408 -0.00074 0.00452 -0.06641 -0.06182 -0.15590 D199 3.06527 -0.00011 0.00395 -0.03715 -0.03313 3.03214 D200 -2.64578 0.00001 0.00333 -0.02773 -0.02455 -2.67032 D201 -1.60758 0.00025 0.00283 -0.02937 -0.02663 -1.63421 D202 -1.93751 0.00018 0.00270 -0.02847 -0.02584 -1.96336 D203 -2.26268 0.00027 0.00260 -0.02281 -0.02023 -2.28291 D204 0.90179 -0.00048 0.00339 -0.06788 -0.06428 0.83751 D205 0.57185 -0.00055 0.00326 -0.06698 -0.06350 0.50836 D206 0.24669 -0.00046 0.00317 -0.06132 -0.05788 0.18881 D207 1.09019 -0.00012 0.00140 0.00454 0.00594 1.09613 D208 -3.13159 0.00005 0.00141 0.00633 0.00774 -3.12385 D209 -1.07226 -0.00006 0.00205 0.00050 0.00255 -1.06971 Item Value Threshold Converged? Maximum Force 0.005229 0.000450 NO RMS Force 0.000729 0.000300 NO Maximum Displacement 0.234610 0.001800 NO RMS Displacement 0.039361 0.001200 NO Predicted change in Energy=-8.380127D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 01:05:28 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.792523 0.005499 1.572183 2 6 0 -3.385540 -1.392985 -0.280788 3 6 0 -4.485658 -0.652661 -1.060159 4 6 0 -4.527872 0.832730 -0.667999 5 6 0 -4.253395 1.001975 0.807186 6 1 0 -5.439889 -1.112645 -0.767494 7 1 0 -3.728607 1.346545 -1.215212 8 1 0 -4.377892 1.992961 1.233185 9 1 0 -3.389695 -2.458760 -0.504655 10 8 0 -3.587479 -1.285380 1.130224 11 8 0 -2.089782 -0.839577 -0.501687 12 8 0 -4.331877 -0.882697 -2.444175 13 1 0 -3.838103 -0.147786 -2.849815 14 8 0 -5.702434 1.498191 -1.096324 15 1 0 -6.470629 1.077432 -0.675221 16 6 0 -3.287018 0.223326 2.977041 17 8 0 -3.798469 -0.458863 3.992398 18 8 0 -2.404084 1.043065 3.175524 19 6 0 -4.946746 -1.322736 3.818525 20 1 0 -5.764376 -0.780774 3.335479 21 1 0 -4.677208 -2.205531 3.237870 22 1 0 -5.238118 -1.606862 4.828499 23 6 0 -0.360009 -0.188826 -1.941983 24 6 0 0.957850 -0.891736 0.001412 25 6 0 0.984080 -2.214062 -0.769081 26 6 0 -0.464250 -2.600660 -1.156129 27 6 0 -1.299111 -1.351144 -1.593059 28 1 0 0.291996 -0.489215 -2.769478 29 1 0 1.377117 -2.987635 -0.101588 30 1 0 -0.384644 -3.291315 -1.997110 31 1 0 -1.943217 -1.577908 -2.442085 32 1 0 0.302166 -1.024052 0.874144 33 8 0 0.433450 0.178777 -0.805305 34 8 0 2.153418 -0.461980 0.587233 35 8 0 1.757522 -2.117948 -1.955384 36 1 0 2.677068 -2.346940 -1.709077 37 8 0 -1.116112 -3.320144 -0.124714 38 1 0 -1.351610 -2.692689 0.579499 39 6 0 -1.180472 1.007615 -2.408667 40 8 0 -0.932096 2.152763 -1.745773 41 8 0 -1.993308 0.913553 -3.303669 42 6 0 -1.588617 3.335779 -2.279904 43 1 0 -1.123717 4.180869 -1.772653 44 1 0 -1.429417 3.396335 -3.356792 45 1 0 -2.660420 3.297093 -2.072242 46 6 0 3.737034 1.339109 0.298251 47 6 0 5.188632 0.391762 1.907157 48 6 0 4.889618 -1.036203 1.403113 49 6 0 4.435559 -1.004312 -0.054536 50 6 0 3.252413 -0.042460 -0.224874 51 1 0 4.611395 1.636438 -0.283310 52 1 0 4.097992 -1.484720 2.011374 53 1 0 5.267406 -0.627814 -0.665513 54 1 0 2.958851 0.015715 -1.275600 55 1 0 5.308149 0.406902 2.998069 56 8 0 4.095366 1.250093 1.667696 57 8 0 6.328832 0.901411 1.259732 58 1 0 6.955270 0.159779 1.173070 59 8 0 6.078498 -1.835060 1.417744 60 1 0 6.208660 -2.200817 2.307544 61 8 0 4.071763 -2.306732 -0.498788 62 1 0 4.812084 -2.899251 -0.279657 63 6 0 2.632230 2.389660 0.192022 64 8 0 2.550725 3.150604 -0.914086 65 8 0 1.788762 2.533911 1.050313 66 6 0 3.553610 3.175608 -1.949537 67 1 0 3.654257 2.197679 -2.430056 68 1 0 3.188609 3.899922 -2.677542 69 1 0 4.518165 3.516750 -1.565644 70 19 0 -0.699759 1.856780 1.097605 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1389011 0.0582110 0.0565051 Leave Link 202 at Fri Oct 17 01:05:28 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5996.5773159756 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 01:05:28 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= 668 RedAO= T EigKep= 1.10D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 649 649 649 649 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 01:05:29 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 01:05:29 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= 0.004346 -0.003241 0.002780 Rot= 0.999999 -0.001171 -0.000063 -0.000309 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81428899553 Leave Link 401 at Fri Oct 17 01:05:42 2014, MaxMem= 1048576000 cpu: 96.8 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.98570499784 DIIS: error= 2.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.98570499784 IErMin= 1 ErrMin= 2.18D-03 ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-03 BMatP= 5.94D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.898 Goal= None Shift= 0.000 GapD= 0.898 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.22D-04 MaxDP=1.75D-02 OVMax= 1.60D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.22D-04 CP: 1.00D+00 E= -2771.99645493185 Delta-E= -0.010749934007 Rises=F Damp=F DIIS: error= 2.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99645493185 IErMin= 2 ErrMin= 2.04D-04 ErrMax= 2.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 5.94D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 Coeff-Com: -0.433D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.432D-01 0.104D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.79D-05 MaxDP=3.06D-03 DE=-1.07D-02 OVMax= 4.41D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.64D-05 CP: 1.00D+00 1.05D+00 E= -2771.99638877246 Delta-E= 0.000066159388 Rises=F Damp=F DIIS: error= 3.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99645493185 IErMin= 2 ErrMin= 2.04D-04 ErrMax= 3.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-04 BMatP= 1.60D-04 IDIUse=3 WtCom= 3.59D-01 WtEn= 6.41D-01 Coeff-Com: -0.475D-01 0.651D+00 0.397D+00 Coeff-En: 0.000D+00 0.585D+00 0.415D+00 Coeff: -0.171D-01 0.609D+00 0.408D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.02D-05 MaxDP=2.86D-03 DE= 6.62D-05 OVMax= 4.12D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.41D-05 CP: 1.00D+00 1.08D+00 4.37D-01 E= -2771.99663873261 Delta-E= -0.000249960149 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99663873261 IErMin= 4 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-05 BMatP= 1.60D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.209D-01 0.229D+00 0.254D+00 0.538D+00 Coeff-En: 0.000D+00 0.000D+00 0.561D-01 0.944D+00 Coeff: -0.209D-01 0.228D+00 0.254D+00 0.538D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.06D-06 MaxDP=9.77D-04 DE=-2.50D-04 OVMax= 1.55D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.63D-06 CP: 1.00D+00 1.08D+00 5.08D-01 6.70D-01 E= -2771.99665913383 Delta-E= -0.000020401221 Rises=F Damp=F DIIS: error= 4.40D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99665913383 IErMin= 5 ErrMin= 4.40D-05 ErrMax= 4.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-06 BMatP= 2.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.728D-02 0.660D-01 0.114D+00 0.349D+00 0.478D+00 Coeff: -0.728D-02 0.660D-01 0.114D+00 0.349D+00 0.478D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=2.31D-04 DE=-2.04D-05 OVMax= 4.46D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.08D+00 5.22D-01 7.41D-01 6.34D-01 E= -2771.99666205738 Delta-E= -0.000002923549 Rises=F Damp=F DIIS: error= 8.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99666205738 IErMin= 6 ErrMin= 8.09D-06 ErrMax= 8.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 3.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-03-0.262D-03 0.201D-01 0.940D-01 0.223D+00 0.663D+00 Coeff: -0.624D-03-0.262D-03 0.201D-01 0.940D-01 0.223D+00 0.663D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.85D-07 MaxDP=5.19D-05 DE=-2.92D-06 OVMax= 1.07D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.43D-07 CP: 1.00D+00 1.08D+00 5.24D-01 7.58D-01 6.86D-01 CP: 7.88D-01 E= -2771.99666217670 Delta-E= -0.000000119320 Rises=F Damp=F DIIS: error= 3.19D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99666217670 IErMin= 7 ErrMin= 3.19D-06 ErrMax= 3.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 1.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.539D-03-0.883D-02-0.251D-02 0.118D-01 0.744D-01 0.390D+00 Coeff-Com: 0.534D+00 Coeff: 0.539D-03-0.883D-02-0.251D-02 0.118D-01 0.744D-01 0.390D+00 Coeff: 0.534D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=2.71D-05 DE=-1.19D-07 OVMax= 3.76D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 1.08D+00 5.25D-01 7.62D-01 6.96D-01 CP: 8.39D-01 6.54D-01 E= -2771.99666220831 Delta-E= -0.000000031609 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99666220831 IErMin= 8 ErrMin= 1.43D-06 ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-09 BMatP= 3.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-03-0.469D-02-0.287D-02-0.131D-02 0.218D-01 0.152D+00 Coeff-Com: 0.282D+00 0.553D+00 Coeff: 0.328D-03-0.469D-02-0.287D-02-0.131D-02 0.218D-01 0.152D+00 Coeff: 0.282D+00 0.553D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=8.80D-06 DE=-3.16D-08 OVMax= 1.80D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.33D-08 CP: 1.00D+00 1.08D+00 5.25D-01 7.62D-01 7.00D-01 CP: 8.54D-01 7.10D-01 7.64D-01 E= -2771.99666221033 Delta-E= -0.000000002025 Rises=F Damp=F DIIS: error= 7.26D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99666221033 IErMin= 9 ErrMin= 7.26D-07 ErrMax= 7.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-10 BMatP= 2.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.927D-04-0.107D-02-0.136D-02-0.384D-02-0.285D-02 0.108D-01 Coeff-Com: 0.641D-01 0.372D+00 0.562D+00 Coeff: 0.927D-04-0.107D-02-0.136D-02-0.384D-02-0.285D-02 0.108D-01 Coeff: 0.641D-01 0.372D+00 0.562D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.60D-08 MaxDP=6.37D-06 DE=-2.02D-09 OVMax= 7.01D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.75D-08 CP: 1.00D+00 1.08D+00 5.25D-01 7.63D-01 7.01D-01 CP: 8.58D-01 7.25D-01 8.78D-01 6.98D-01 E= -2771.99666221105 Delta-E= -0.000000000711 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99666221105 IErMin=10 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-11 BMatP= 8.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-04 0.177D-05-0.348D-03-0.174D-02-0.375D-02-0.107D-01 Coeff-Com: 0.225D-02 0.130D+00 0.284D+00 0.600D+00 Coeff: 0.102D-04 0.177D-05-0.348D-03-0.174D-02-0.375D-02-0.107D-01 Coeff: 0.225D-02 0.130D+00 0.284D+00 0.600D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=1.38D-06 DE=-7.11D-10 OVMax= 1.67D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 1.08D+00 5.25D-01 7.63D-01 7.01D-01 CP: 8.59D-01 7.29D-01 9.00D-01 7.41D-01 7.67D-01 E= -2771.99666221090 Delta-E= 0.000000000146 Rises=F Damp=F DIIS: error= 8.75D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2771.99666221105 IErMin=11 ErrMin= 8.75D-08 ErrMax= 8.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 5.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-05 0.166D-03-0.574D-05-0.469D-03-0.184D-02-0.803D-02 Coeff-Com: -0.819D-02 0.243D-01 0.904D-01 0.382D+00 0.522D+00 Coeff: -0.731D-05 0.166D-03-0.574D-05-0.469D-03-0.184D-02-0.803D-02 Coeff: -0.819D-02 0.243D-01 0.904D-01 0.382D+00 0.522D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.81D-09 MaxDP=6.45D-07 DE= 1.46D-10 OVMax= 7.77D-07 SCF Done: E(RB3LYP) = -2771.99666221 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0072 KE= 2.752241049967D+03 PE=-1.847202576649D+04 EE= 6.951210738341D+03 Leave Link 502 at Fri Oct 17 01:08:54 2014, MaxMem= 1048576000 cpu: 1531.4 (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 Fri Oct 17 01:08:54 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 01:08:54 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Fri Oct 17 01:09:49 2014, MaxMem= 1048576000 cpu: 438.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.89453521D-01 4.06432027D-01 5.75075031D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000690640 -0.001999550 -0.000328198 2 6 -0.000876987 0.001745045 0.001611365 3 6 0.000475601 -0.000182511 -0.001049872 4 6 -0.001848924 0.000329254 0.000702408 5 6 0.000408070 0.000333442 -0.000493987 6 1 0.000139630 -0.000640202 0.000579450 7 1 0.000801182 0.000441644 -0.000516368 8 1 0.000010337 0.000284288 0.000272570 9 1 -0.000468815 -0.000914628 -0.000649536 10 8 0.000360511 -0.000317683 -0.000765350 11 8 0.000022000 -0.000105196 0.000134539 12 8 -0.000397675 0.000754644 -0.000036819 13 1 0.000230938 -0.000406666 0.000173945 14 8 0.000190747 -0.000328563 -0.000035087 15 1 0.000295437 0.000068175 -0.000126125 16 6 -0.003946873 0.003860957 0.002100040 17 8 0.000677126 -0.001646267 -0.000378120 18 8 0.002862810 -0.000493026 -0.002359118 19 6 -0.000207517 0.000108176 -0.000134881 20 1 0.000202338 0.000040904 -0.000125164 21 1 0.000241963 -0.000297390 -0.000175865 22 1 0.000020616 0.000002532 0.000034072 23 6 0.001107424 -0.000134057 0.002460072 24 6 -0.000068668 0.000232978 0.000568512 25 6 0.001178544 -0.000051072 -0.000990990 26 6 -0.001045053 0.000460762 0.001342378 27 6 0.002148347 -0.000447622 -0.000069819 28 1 -0.000107138 -0.000489817 -0.000837346 29 1 -0.000557976 -0.000637007 0.000327303 30 1 0.000254854 0.000435570 -0.001350731 31 1 -0.000449500 -0.000616946 -0.000357943 32 1 -0.000584737 -0.000520448 0.000143219 33 8 0.000779651 0.000082995 -0.000295833 34 8 -0.000489065 -0.000860101 -0.000569737 35 8 0.000200768 -0.000012684 0.000352902 36 1 -0.000176477 0.000029906 0.000061907 37 8 -0.000067130 0.000491049 0.000801040 38 1 0.000335442 -0.000108516 -0.000125735 39 6 -0.001331455 0.000610454 0.000735651 40 8 0.000941250 0.000596138 -0.001669392 41 8 -0.000567357 0.000023365 -0.001016285 42 6 -0.000444538 0.000109599 0.000082673 43 1 0.000268828 -0.000462773 0.000327168 44 1 -0.000082005 -0.000089396 -0.000212750 45 1 -0.000229094 0.000261081 -0.000411712 46 6 -0.000384564 0.000024595 -0.000794860 47 6 -0.000575929 0.001137489 -0.000712671 48 6 -0.000367726 -0.000035650 0.000424085 49 6 -0.000359551 -0.000303394 -0.000130693 50 6 0.000169863 0.000534409 0.000206030 51 1 0.001163021 0.000905482 -0.001518005 52 1 -0.000318406 -0.000414135 0.000320879 53 1 0.000186931 0.000480433 -0.000124266 54 1 -0.000405598 0.000190500 -0.000467724 55 1 0.000280068 -0.000027203 0.000298184 56 8 -0.000591814 -0.000672919 0.000623354 57 8 0.001161358 0.000172309 -0.000038305 58 1 0.000062370 0.000012266 0.000037015 59 8 0.000197070 -0.000219838 0.000236236 60 1 -0.000056739 0.000101054 -0.000214621 61 8 -0.000170579 -0.000254794 -0.000107460 62 1 -0.000177556 0.000318653 -0.000107197 63 6 0.001838743 0.001661117 -0.003100060 64 8 0.000146445 -0.000896111 0.001049566 65 8 -0.001587736 0.000073041 0.002218300 66 6 -0.000249413 -0.001175067 0.000125619 67 1 0.000317150 0.000355990 -0.000140310 68 1 -0.000466501 -0.000351107 -0.000160187 69 1 0.000278602 -0.000476797 0.001369294 70 19 -0.000987580 -0.000681157 0.002979345 ------------------------------------------------------------------- Cartesian Forces: Max 0.003946873 RMS 0.000880235 Leave Link 716 at Fri Oct 17 01:09:49 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006911901 RMS 0.000835486 Search for a local minimum. Step number 16 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .83549D-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= -4.07D-04 DEPred=-8.38D-04 R= 4.85D-01 Trust test= 4.85D-01 RLast= 3.95D-01 DXMaxT set to 7.01D-01 ITU= 0 1 0 1 0 -1 0 0 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00224 0.00354 0.00495 0.00502 0.00605 Eigenvalues --- 0.00622 0.00670 0.00711 0.00913 0.01064 Eigenvalues --- 0.01095 0.01295 0.01340 0.01410 0.01437 Eigenvalues --- 0.01519 0.01527 0.01536 0.01554 0.01638 Eigenvalues --- 0.01660 0.01683 0.01738 0.01758 0.01843 Eigenvalues --- 0.01934 0.02085 0.02198 0.02262 0.02342 Eigenvalues --- 0.02462 0.02571 0.02845 0.03011 0.03166 Eigenvalues --- 0.03291 0.03553 0.03650 0.03810 0.03886 Eigenvalues --- 0.03996 0.04154 0.04224 0.04467 0.04588 Eigenvalues --- 0.04681 0.04764 0.04860 0.04907 0.04982 Eigenvalues --- 0.05086 0.05147 0.05241 0.05318 0.05406 Eigenvalues --- 0.05426 0.05516 0.05763 0.05838 0.06173 Eigenvalues --- 0.06325 0.06498 0.06565 0.06587 0.06788 Eigenvalues --- 0.06931 0.07049 0.07117 0.07157 0.07333 Eigenvalues --- 0.07773 0.07847 0.07902 0.08115 0.08758 Eigenvalues --- 0.09022 0.09496 0.09526 0.09884 0.10104 Eigenvalues --- 0.10263 0.10302 0.10617 0.10805 0.10835 Eigenvalues --- 0.10865 0.11481 0.11874 0.13111 0.13917 Eigenvalues --- 0.14411 0.14973 0.15227 0.15458 0.15843 Eigenvalues --- 0.15933 0.15949 0.15989 0.15992 0.15998 Eigenvalues --- 0.16000 0.16003 0.16006 0.16024 0.16052 Eigenvalues --- 0.16151 0.16194 0.16260 0.16386 0.16835 Eigenvalues --- 0.17311 0.17777 0.18092 0.18152 0.18406 Eigenvalues --- 0.18996 0.19482 0.19747 0.20166 0.20625 Eigenvalues --- 0.20920 0.21696 0.21916 0.22633 0.23092 Eigenvalues --- 0.23619 0.24068 0.24669 0.24712 0.25015 Eigenvalues --- 0.25426 0.25715 0.25959 0.26449 0.26533 Eigenvalues --- 0.26645 0.27002 0.27034 0.27958 0.28311 Eigenvalues --- 0.29106 0.29804 0.30768 0.31320 0.31396 Eigenvalues --- 0.31506 0.31621 0.31706 0.31770 0.31796 Eigenvalues --- 0.31827 0.31842 0.31856 0.32061 0.32080 Eigenvalues --- 0.32731 0.33647 0.33789 0.33896 0.33994 Eigenvalues --- 0.34053 0.34104 0.34207 0.34254 0.34333 Eigenvalues --- 0.34404 0.34495 0.34993 0.37355 0.38028 Eigenvalues --- 0.38687 0.39568 0.40895 0.41219 0.41522 Eigenvalues --- 0.41919 0.42549 0.43472 0.43553 0.43665 Eigenvalues --- 0.43776 0.44514 0.44864 0.45094 0.45405 Eigenvalues --- 0.45504 0.45636 0.47001 0.47378 0.54494 Eigenvalues --- 0.54726 0.55625 0.56753 0.57539 0.57708 Eigenvalues --- 0.57803 0.57975 0.58217 0.60546 0.62509 Eigenvalues --- 0.80994 0.98150 0.99836 2.29532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-3.80345428D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 4.07D-04 SmlDif= 1.00D-05 RMS Error= 0.1533667553D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.69069 0.30931 Iteration 1 RMS(Cart)= 0.03770255 RMS(Int)= 0.00031650 Iteration 2 RMS(Cart)= 0.00073558 RMS(Int)= 0.00004720 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00004720 ITry= 1 IFail=0 DXMaxC= 1.52D-01 DCOld= 1.00D+10 DXMaxT= 7.01D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52870 0.00031 -0.00010 0.00070 0.00060 2.52930 R2 2.60737 0.00010 -0.00084 0.00276 0.00192 2.60929 R3 2.85130 -0.00078 0.00023 0.00031 0.00054 2.85184 R4 2.90659 0.00022 0.00017 0.00045 0.00062 2.90721 R5 2.05799 0.00103 -0.00014 0.00340 0.00326 2.06125 R6 2.70126 -0.00162 -0.00079 -0.00072 -0.00151 2.69975 R7 2.69513 -0.00043 -0.00007 0.00056 0.00049 2.69562 R8 2.90426 0.00007 -0.00046 0.00270 0.00223 2.90649 R9 2.07680 0.00030 0.00015 0.00071 0.00086 2.07766 R10 2.66717 -0.00021 0.00034 -0.00199 -0.00165 2.66552 R11 2.85352 -0.00074 0.00009 -0.00104 -0.00095 2.85257 R12 2.07205 0.00105 0.00014 0.00173 0.00188 2.07393 R13 2.67641 -0.00048 -0.00003 -0.00132 -0.00136 2.67505 R14 2.05192 0.00037 -0.00001 0.00111 0.00110 2.05302 R15 2.72406 -0.00087 0.00058 -0.00045 0.00013 2.72419 R16 1.84038 -0.00026 -0.00009 -0.00039 -0.00048 1.83990 R17 1.83653 -0.00032 0.00021 -0.00128 -0.00107 1.83545 R18 2.50552 -0.00004 -0.00096 0.00122 0.00026 2.50578 R19 2.30743 0.00136 0.00017 0.00095 0.00112 2.30856 R20 2.73524 -0.00008 0.00068 -0.00099 -0.00031 2.73493 R21 2.06627 -0.00008 -0.00014 0.00006 -0.00008 2.06620 R22 2.06070 0.00039 0.00030 -0.00027 0.00003 2.06073 R23 2.05770 0.00003 -0.00011 0.00032 0.00020 2.05790 R24 2.89976 -0.00149 -0.00074 0.00193 0.00119 2.90094 R25 2.07017 0.00070 -0.00003 0.00201 0.00198 2.07215 R26 2.71012 -0.00051 -0.00029 0.00102 0.00074 2.71086 R27 2.87985 0.00132 0.00101 0.00219 0.00319 2.88304 R28 2.89251 0.00032 0.00123 -0.00280 -0.00156 2.89096 R29 2.07792 0.00053 0.00013 0.00132 0.00145 2.07937 R30 2.72002 -0.00019 -0.00049 0.00240 0.00193 2.72195 R31 2.64377 -0.00083 0.00076 -0.00264 -0.00191 2.64186 R32 2.92567 -0.00002 -0.00039 -0.00021 -0.00063 2.92505 R33 2.06875 0.00045 0.00029 0.00053 0.00082 2.06957 R34 2.68232 -0.00033 -0.00091 0.00149 0.00059 2.68291 R35 2.95740 -0.00085 -0.00140 -0.00037 -0.00181 2.95559 R36 2.06196 0.00078 -0.00005 0.00237 0.00232 2.06428 R37 2.67675 0.00018 0.00015 -0.00082 -0.00067 2.67608 R38 2.05897 0.00067 -0.00023 0.00256 0.00233 2.06130 R39 2.70125 0.00051 -0.00057 0.00318 0.00260 2.70385 R40 1.85026 -0.00016 0.00050 -0.00169 -0.00119 1.84907 R41 1.83710 -0.00024 -0.00003 -0.00052 -0.00055 1.83655 R42 2.54411 -0.00005 0.00059 -0.00278 -0.00216 2.54195 R43 2.29162 0.00113 -0.00023 0.00165 0.00142 2.29304 R44 6.87770 0.00074 -0.01029 0.04055 0.03023 6.90792 R45 2.74878 -0.00021 -0.00051 0.00185 0.00134 2.75012 R46 5.42005 0.00126 -0.01848 0.08767 0.06923 5.48928 R47 2.05938 -0.00009 0.00001 -0.00034 -0.00033 2.05905 R48 2.06032 0.00019 -0.00005 0.00074 0.00069 2.06101 R49 2.06438 0.00014 0.00009 0.00007 0.00016 2.06453 R50 7.16729 0.00053 -0.03044 0.11686 0.08642 7.25371 R51 2.93805 0.00014 -0.00083 0.00279 0.00196 2.94001 R52 2.06242 0.00199 0.00018 0.00407 0.00425 2.06667 R53 2.68029 0.00028 0.00166 -0.00338 -0.00172 2.67857 R54 2.88796 -0.00072 0.00014 -0.00226 -0.00210 2.88586 R55 2.91689 0.00071 -0.00060 0.00353 0.00293 2.91982 R56 2.07406 0.00032 -0.00011 0.00117 0.00106 2.07511 R57 2.66532 -0.00017 -0.00039 -0.00056 -0.00094 2.66438 R58 2.65838 0.00106 0.00072 0.00015 0.00087 2.65925 R59 2.88573 0.00059 -0.00015 0.00286 0.00271 2.88844 R60 2.06821 0.00058 -0.00012 0.00179 0.00168 2.06989 R61 2.70688 0.00018 0.00036 -0.00013 0.00023 2.70711 R62 2.89936 -0.00056 0.00016 0.00013 0.00028 2.89965 R63 2.07613 0.00038 -0.00018 0.00166 0.00148 2.07761 R64 2.68980 0.00010 -0.00009 0.00007 -0.00003 2.68977 R65 2.06455 0.00057 -0.00010 0.00184 0.00173 2.06629 R66 1.84183 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-0.00012 1.19424 D89 -3.03217 0.00073 0.00891 -0.00870 0.00021 -3.03196 D90 -1.03257 0.00079 0.00911 -0.00922 -0.00015 -1.03272 D91 0.68822 0.00081 -0.00257 0.02919 0.02659 0.71481 D92 2.76686 0.00000 -0.00534 0.02709 0.02171 2.78857 D93 -1.50481 0.00051 -0.00450 0.03211 0.02760 -1.47721 D94 2.73444 0.00040 -0.00266 0.02509 0.02243 2.75687 D95 -1.47011 -0.00040 -0.00544 0.02299 0.01754 -1.45257 D96 0.54141 0.00011 -0.00459 0.02801 0.02343 0.56485 D97 -1.44092 0.00056 -0.00330 0.02833 0.02503 -1.41589 D98 0.63772 -0.00024 -0.00607 0.02623 0.02014 0.65786 D99 2.64924 0.00027 -0.00523 0.03125 0.02604 2.67527 D100 1.55436 0.00048 -0.00397 0.01928 0.01535 1.56971 D101 -2.62994 -0.00039 -0.00313 0.01709 0.01391 -2.61603 D102 -0.55525 -0.00010 -0.00501 0.01756 0.01255 -0.54270 D103 -1.68724 0.00150 -0.00069 -0.03692 -0.03761 -1.72485 D104 0.31209 -0.00110 0.00061 -0.03560 -0.03501 0.27708 D105 2.44718 0.00010 0.00025 -0.03214 -0.03192 2.41526 D106 2.54658 0.00167 0.00245 -0.03788 -0.03541 2.51117 D107 -1.73728 -0.00093 0.00374 -0.03655 -0.03281 -1.77009 D108 0.39782 0.00027 0.00338 -0.03310 -0.02972 0.36810 D109 0.51287 0.00108 0.00284 -0.04459 -0.04174 0.47113 D110 2.51219 -0.00152 0.00414 -0.04326 -0.03914 2.47306 D111 -1.63590 -0.00032 0.00377 -0.03980 -0.03605 -1.67195 D112 1.30380 -0.00026 -0.03479 0.08981 0.05496 1.35876 D113 -0.89283 -0.00024 -0.03695 0.09151 0.05464 -0.83819 D114 -2.96203 0.00005 -0.03543 0.09138 0.05594 -2.90609 D115 2.26361 0.00020 -0.00793 0.01684 0.00889 2.27250 D116 -2.00103 0.00021 -0.00832 0.01502 0.00668 -1.99435 D117 0.13572 0.00027 -0.00917 0.01943 0.01024 0.14596 D118 3.02081 0.00004 0.00549 0.00087 0.00638 3.02719 D119 -0.12739 0.00021 0.00678 0.00509 0.01188 -0.11551 D120 2.80329 -0.00044 0.00288 -0.00243 0.00048 2.80377 D121 1.22659 -0.00038 -0.00335 0.01514 0.01179 1.23838 D122 1.28142 -0.00048 -0.00771 0.03066 0.02302 1.30444 D123 -1.18160 -0.00018 0.00795 -0.02428 -0.01635 -1.19796 D124 -2.75830 -0.00012 0.00172 -0.00671 -0.00504 -2.76335 D125 -2.70348 -0.00022 -0.00264 0.00881 0.00619 -2.69729 D126 -2.93890 -0.00026 -0.00021 -0.01182 -0.01204 -2.95094 D127 -0.85341 -0.00040 0.00026 -0.01406 -0.01378 -0.86720 D128 1.25353 -0.00038 0.00043 -0.01371 -0.01329 1.24024 D129 -2.63982 0.00043 0.00210 -0.00455 -0.00246 -2.64228 D130 -1.12702 -0.00009 -0.00263 0.00730 0.00470 -1.12232 D131 -0.92618 0.00014 -0.00667 0.02327 0.01657 -0.90962 D132 -0.71128 0.00032 0.00138 0.00139 0.00276 -0.70852 D133 0.80151 -0.00020 -0.00335 0.01324 0.00992 0.81143 D134 1.00235 0.00003 -0.00739 0.02920 0.02178 1.02414 D135 1.70850 0.00035 0.00187 -0.00623 -0.00436 1.70414 D136 -3.06189 -0.00017 -0.00286 0.00561 0.00280 -3.05909 D137 -2.86105 0.00006 -0.00690 0.02158 0.01467 -2.84638 D138 3.08672 0.00022 -0.00134 0.00381 0.00246 3.08917 D139 1.02284 0.00033 -0.00115 0.00331 0.00215 1.02499 D140 -1.07162 0.00018 0.00056 -0.00125 -0.00069 -1.07231 D141 1.00189 -0.00019 -0.00059 -0.00173 -0.00232 0.99957 D142 -1.06199 -0.00008 -0.00040 -0.00223 -0.00263 -1.06461 D143 3.12674 -0.00023 0.00132 -0.00679 -0.00547 3.12127 D144 -1.06875 -0.00005 -0.00022 -0.00098 -0.00123 -1.06998 D145 -3.13263 0.00006 -0.00003 -0.00148 -0.00153 -3.13416 D146 1.05610 -0.00009 0.00169 -0.00605 -0.00438 1.05172 D147 1.11259 0.00039 0.00171 0.00363 0.00533 1.11792 D148 -0.96154 -0.00011 0.00352 -0.00280 0.00072 -0.96082 D149 -3.05573 0.00013 0.00533 -0.00614 -0.00079 -3.05653 D150 -1.60740 -0.00027 -0.02323 0.07082 0.04755 -1.55985 D151 1.48572 0.00018 -0.01393 0.04574 0.03177 1.51749 D152 0.77119 -0.00062 -0.00717 0.00842 0.00132 0.77251 D153 0.49400 -0.00019 -0.02282 0.06925 0.04640 0.54040 D154 -2.69605 0.00026 -0.01352 0.04418 0.03061 -2.66544 D155 2.87260 -0.00054 -0.00677 0.00685 0.00016 2.87276 D156 2.57061 -0.00013 -0.02451 0.07571 0.05115 2.62177 D157 -0.61944 0.00032 -0.01522 0.05064 0.03537 -0.58407 D158 -1.33397 -0.00048 -0.00846 0.01331 0.00491 -1.32906 D159 2.93225 0.00002 0.00146 -0.00255 -0.00109 2.93116 D160 0.83608 -0.00004 0.00134 -0.00409 -0.00275 0.83333 D161 -1.31756 0.00002 0.00111 -0.00411 -0.00299 -1.32055 D162 0.91956 0.00021 0.00096 0.00064 0.00160 0.92116 D163 -1.17660 0.00016 0.00084 -0.00090 -0.00006 -1.17666 D164 2.95294 0.00021 0.00061 -0.00092 -0.00030 2.95264 D165 -1.19202 -0.00028 0.00021 -0.00332 -0.00311 -1.19513 D166 2.99500 -0.00033 0.00008 -0.00486 -0.00477 2.99023 D167 0.84137 -0.00028 -0.00014 -0.00487 -0.00502 0.83635 D168 -1.02005 -0.00035 -0.00084 -0.00383 -0.00467 -1.02472 D169 -3.10571 -0.00010 -0.00071 -0.00151 -0.00223 -3.10794 D170 1.09918 0.00003 -0.00142 0.00169 0.00027 1.09944 D171 -0.66905 -0.00002 -0.00202 0.00920 0.00719 -0.66186 D172 1.48627 -0.00015 -0.00309 0.00963 0.00654 1.49280 D173 -2.79828 0.00006 -0.00127 0.00703 0.00575 -2.79253 D174 -0.94230 -0.00020 -0.00147 0.00003 -0.00143 -0.94374 D175 1.11504 -0.00026 -0.00153 -0.00341 -0.00494 1.11010 D176 -3.07306 0.00001 -0.00142 -0.00389 -0.00531 -3.07838 D177 1.16259 -0.00003 -0.00137 0.00187 0.00050 1.16309 D178 -3.06325 -0.00009 -0.00144 -0.00157 -0.00301 -3.06626 D179 -0.96817 0.00018 -0.00133 -0.00206 -0.00338 -0.97155 D180 -3.02962 -0.00009 -0.00119 0.00080 -0.00039 -3.03001 D181 -0.97228 -0.00016 -0.00125 -0.00264 -0.00390 -0.97617 D182 1.12280 0.00012 -0.00114 -0.00313 -0.00427 1.11854 D183 1.46521 0.00005 0.00533 -0.01144 -0.00611 1.45911 D184 -2.73195 -0.00001 0.00498 -0.01314 -0.00816 -2.74010 D185 -0.67081 -0.00004 0.00515 -0.01292 -0.00777 -0.67858 D186 -1.04650 -0.00008 -0.00287 0.00772 0.00486 -1.04164 D187 0.99163 0.00002 0.00054 0.00102 0.00156 0.99319 D188 3.09487 0.00001 -0.00194 0.00561 0.00367 3.09854 D189 -3.10744 -0.00002 -0.00261 0.01001 0.00741 -3.10003 D190 -1.06930 0.00007 0.00081 0.00330 0.00410 -1.06520 D191 1.03393 0.00006 -0.00168 0.00789 0.00621 1.04014 D192 1.09236 0.00004 -0.00321 0.01089 0.00769 1.10005 D193 3.13049 0.00014 0.00020 0.00419 0.00439 3.13488 D194 -1.04946 0.00013 -0.00228 0.00878 0.00650 -1.04296 D195 -0.89744 -0.00013 -0.00389 0.01301 0.00911 -0.88832 D196 -3.03222 -0.00009 -0.00440 0.01142 0.00702 -3.02520 D197 1.18455 0.00007 -0.00449 0.01298 0.00849 1.19304 D198 -0.15590 0.00014 0.01912 -0.05060 -0.03141 -0.18730 D199 3.03214 -0.00026 0.01025 -0.02671 -0.01634 3.01580 D200 -2.67032 0.00014 0.00759 -0.00402 0.00339 -2.66694 D201 -1.63421 0.00051 0.00824 -0.01656 -0.00834 -1.64254 D202 -1.96336 0.00050 0.00799 -0.01624 -0.00818 -1.97154 D203 -2.28291 0.00056 0.00626 -0.00873 -0.00250 -2.28540 D204 0.83751 -0.00087 0.01988 -0.06801 -0.04814 0.78937 D205 0.50836 -0.00087 0.01964 -0.06769 -0.04798 0.46038 D206 0.18881 -0.00082 0.01790 -0.06018 -0.04230 0.14651 D207 1.09613 -0.00019 -0.00184 0.01431 0.01247 1.10860 D208 -3.12385 0.00003 -0.00239 0.01629 0.01390 -3.10995 D209 -1.06971 0.00055 -0.00079 0.01547 0.01468 -1.05502 Item Value Threshold Converged? Maximum Force 0.006912 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.152234 0.001800 NO RMS Displacement 0.037567 0.001200 NO Predicted change in Energy=-5.020885D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 01:09:50 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.839441 0.015740 1.543570 2 6 0 -3.409619 -1.380730 -0.301110 3 6 0 -4.499818 -0.645138 -1.099322 4 6 0 -4.560731 0.839993 -0.704016 5 6 0 -4.296333 1.009745 0.772438 6 1 0 -5.455461 -1.114149 -0.824419 7 1 0 -3.761051 1.363268 -1.243596 8 1 0 -4.424543 2.001674 1.196618 9 1 0 -3.410293 -2.447609 -0.528125 10 8 0 -3.631235 -1.277366 1.106450 11 8 0 -2.110225 -0.826721 -0.499714 12 8 0 -4.320560 -0.871677 -2.479955 13 1 0 -3.797628 -0.149058 -2.870239 14 8 0 -5.737296 1.495515 -1.139727 15 1 0 -6.503651 1.067850 -0.723568 16 6 0 -3.338021 0.248100 2.947871 17 8 0 -3.806568 -0.468691 3.960270 18 8 0 -2.444807 1.059974 3.136084 19 6 0 -4.942653 -1.350941 3.800528 20 1 0 -5.776992 -0.819760 3.334468 21 1 0 -4.667586 -2.225395 3.209899 22 1 0 -5.211298 -1.645220 4.814004 23 6 0 -0.350003 -0.181939 -1.905922 24 6 0 0.972096 -0.888885 0.036524 25 6 0 0.987841 -2.211652 -0.731859 26 6 0 -0.466788 -2.590283 -1.101440 27 6 0 -1.291864 -1.345798 -1.566951 28 1 0 0.303965 -0.478890 -2.734494 29 1 0 1.378767 -2.987201 -0.064707 30 1 0 -0.399421 -3.300359 -1.928798 31 1 0 -1.918348 -1.585002 -2.427257 32 1 0 0.324817 -1.021976 0.916349 33 8 0 0.438769 0.182810 -0.764579 34 8 0 2.173110 -0.454868 0.605410 35 8 0 1.753450 -2.121777 -1.924087 36 1 0 2.669563 -2.368387 -1.684596 37 8 0 -1.116131 -3.272848 -0.044155 38 1 0 -1.381823 -2.613905 0.618951 39 6 0 -1.170883 1.017759 -2.369015 40 8 0 -0.910856 2.164279 -1.715341 41 8 0 -1.990877 0.925261 -3.258654 42 6 0 -1.576002 3.345567 -2.244532 43 1 0 -1.108199 4.188686 -1.737041 44 1 0 -1.422087 3.407883 -3.322456 45 1 0 -2.646942 3.304475 -2.032480 46 6 0 3.754666 1.345117 0.304943 47 6 0 5.225589 0.388678 1.889311 48 6 0 4.920335 -1.037808 1.380095 49 6 0 4.448345 -0.995461 -0.073086 50 6 0 3.262111 -0.033544 -0.221513 51 1 0 4.621861 1.650588 -0.287257 52 1 0 4.136853 -1.492493 1.995870 53 1 0 5.272268 -0.609649 -0.690366 54 1 0 2.951082 0.031338 -1.267767 55 1 0 5.357188 0.396850 2.979469 56 8 0 4.127384 1.244972 1.668826 57 8 0 6.360149 0.905069 1.236341 58 1 0 6.983679 0.163377 1.133736 59 8 0 6.109841 -1.836053 1.373122 60 1 0 6.254835 -2.202194 2.259962 61 8 0 4.085175 -2.295211 -0.525550 62 1 0 4.827745 -2.886414 -0.312651 63 6 0 2.645049 2.390547 0.215698 64 8 0 2.524115 3.111425 -0.912030 65 8 0 1.826291 2.553141 1.096143 66 6 0 3.510256 3.119722 -1.962556 67 1 0 3.619123 2.132499 -2.420890 68 1 0 3.125601 3.820761 -2.703185 69 1 0 4.474488 3.481467 -1.595712 70 19 0 -0.655973 1.826676 1.158493 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1404779 0.0579210 0.0562593 Leave Link 202 at Fri Oct 17 01:09:50 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5997.0863276257 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 01:09:50 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 1.10D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 647 649 649 649 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 01:09:51 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 01:09:51 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= 0.003430 0.002702 0.007992 Rot= 1.000000 -0.000544 0.000274 0.000327 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81368214072 Leave Link 401 at Fri Oct 17 01:10:03 2014, MaxMem= 1048576000 cpu: 96.6 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99087105404 DIIS: error= 1.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99087105404 IErMin= 1 ErrMin= 1.25D-03 ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-03 BMatP= 3.37D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.899 Goal= None Shift= 0.000 GapD= 0.899 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.68D-04 MaxDP=8.54D-03 OVMax= 1.08D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.68D-04 CP: 1.00D+00 E= -2771.99699102893 Delta-E= -0.006119974885 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99699102893 IErMin= 2 ErrMin= 1.56D-04 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 3.37D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: -0.346D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.346D-01 0.103D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.96D-05 MaxDP=2.63D-03 DE=-6.12D-03 OVMax= 4.03D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.83D-05 CP: 1.00D+00 1.06D+00 E= -2771.99689803529 Delta-E= 0.000092993632 Rises=F Damp=F DIIS: error= 3.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99699102893 IErMin= 2 ErrMin= 1.56D-04 ErrMax= 3.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-04 BMatP= 1.03D-04 IDIUse=3 WtCom= 3.38D-01 WtEn= 6.62D-01 Coeff-Com: -0.469D-01 0.673D+00 0.374D+00 Coeff-En: 0.000D+00 0.649D+00 0.351D+00 Coeff: -0.158D-01 0.657D+00 0.359D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.36D-05 MaxDP=2.11D-03 DE= 9.30D-05 OVMax= 2.72D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.94D-06 CP: 1.00D+00 1.07D+00 4.46D-01 E= -2771.99711028364 Delta-E= -0.000212248349 Rises=F Damp=F DIIS: error= 7.91D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99711028364 IErMin= 4 ErrMin= 7.91D-05 ErrMax= 7.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-06 BMatP= 1.03D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-01 0.228D+00 0.190D+00 0.602D+00 Coeff: -0.204D-01 0.228D+00 0.190D+00 0.602D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.12D-06 MaxDP=4.11D-04 DE=-2.12D-04 OVMax= 7.42D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.13D-06 CP: 1.00D+00 1.08D+00 4.65D-01 7.17D-01 E= -2771.99711601631 Delta-E= -0.000005732669 Rises=F Damp=F DIIS: error= 2.88D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99711601631 IErMin= 5 ErrMin= 2.88D-05 ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 8.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.724D-02 0.675D-01 0.756D-01 0.365D+00 0.499D+00 Coeff: -0.724D-02 0.675D-01 0.756D-01 0.365D+00 0.499D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=1.36D-04 DE=-5.73D-06 OVMax= 1.92D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.27D-06 CP: 1.00D+00 1.08D+00 4.78D-01 7.89D-01 6.83D-01 E= -2771.99711729168 Delta-E= -0.000001275366 Rises=F Damp=F DIIS: error= 6.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99711729168 IErMin= 6 ErrMin= 6.11D-06 ErrMax= 6.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-02 0.465D-02 0.144D-01 0.112D+00 0.256D+00 0.614D+00 Coeff: -0.109D-02 0.465D-02 0.144D-01 0.112D+00 0.256D+00 0.614D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.49D-07 MaxDP=6.81D-05 DE=-1.28D-06 OVMax= 1.00D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.52D-07 CP: 1.00D+00 1.08D+00 4.80D-01 8.07D-01 7.30D-01 CP: 7.09D-01 E= -2771.99711737210 Delta-E= -0.000000080423 Rises=F Damp=F DIIS: error= 3.29D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99711737210 IErMin= 7 ErrMin= 3.29D-06 ErrMax= 3.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-03-0.740D-02-0.209D-02 0.181D-01 0.914D-01 0.387D+00 Coeff-Com: 0.513D+00 Coeff: 0.369D-03-0.740D-02-0.209D-02 0.181D-01 0.914D-01 0.387D+00 Coeff: 0.513D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=2.98D-05 DE=-8.04D-08 OVMax= 5.16D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 1.00D+00 1.08D+00 4.81D-01 8.09D-01 7.43D-01 CP: 7.94D-01 5.69D-01 E= -2771.99711739649 Delta-E= -0.000000024385 Rises=F Damp=F DIIS: error= 9.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99711739649 IErMin= 8 ErrMin= 9.93D-07 ErrMax= 9.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 2.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-03-0.462D-02-0.264D-02-0.157D-02 0.248D-01 0.155D+00 Coeff-Com: 0.294D+00 0.536D+00 Coeff: 0.307D-03-0.462D-02-0.264D-02-0.157D-02 0.248D-01 0.155D+00 Coeff: 0.294D+00 0.536D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.04D-08 MaxDP=8.49D-06 DE=-2.44D-08 OVMax= 1.33D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.39D-08 CP: 1.00D+00 1.08D+00 4.80D-01 8.10D-01 7.48D-01 CP: 8.02D-01 6.43D-01 7.39D-01 E= -2771.99711739883 Delta-E= -0.000000002343 Rises=F Damp=F DIIS: error= 3.34D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99711739883 IErMin= 9 ErrMin= 3.34D-07 ErrMax= 3.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-10 BMatP= 2.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.124D-02-0.107D-02-0.403D-02-0.202D-02 0.190D-01 Coeff-Com: 0.747D-01 0.285D+00 0.630D+00 Coeff: 0.104D-03-0.124D-02-0.107D-02-0.403D-02-0.202D-02 0.190D-01 Coeff: 0.747D-01 0.285D+00 0.630D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=1.76D-06 DE=-2.34D-09 OVMax= 3.27D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.26D-08 CP: 1.00D+00 1.08D+00 4.80D-01 8.10D-01 7.49D-01 CP: 8.09D-01 6.61D-01 7.99D-01 7.73D-01 E= -2771.99711739906 Delta-E= -0.000000000231 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99711739906 IErMin=10 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-11 BMatP= 2.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-04-0.480D-04-0.203D-03-0.174D-02-0.365D-02-0.797D-02 Coeff-Com: 0.291D-02 0.761D-01 0.309D+00 0.625D+00 Coeff: 0.145D-04-0.480D-04-0.203D-03-0.174D-02-0.365D-02-0.797D-02 Coeff: 0.291D-02 0.761D-01 0.309D+00 0.625D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=1.01D-06 DE=-2.31D-10 OVMax= 1.48D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.05D-09 CP: 1.00D+00 1.08D+00 4.81D-01 8.10D-01 7.49D-01 CP: 8.10D-01 6.64D-01 8.17D-01 8.39D-01 7.79D-01 E= -2771.99711739891 Delta-E= 0.000000000153 Rises=F Damp=F DIIS: error= 8.21D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2771.99711739906 IErMin=11 ErrMin= 8.21D-08 ErrMax= 8.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 3.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-05 0.149D-03 0.105D-04-0.618D-03-0.219D-02-0.817D-02 Coeff-Com: -0.863D-02 0.111D-01 0.120D+00 0.428D+00 0.460D+00 Coeff: -0.504D-05 0.149D-03 0.105D-04-0.618D-03-0.219D-02-0.817D-02 Coeff: -0.863D-02 0.111D-01 0.120D+00 0.428D+00 0.460D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.89D-09 MaxDP=4.36D-07 DE= 1.53D-10 OVMax= 6.56D-07 SCF Done: E(RB3LYP) = -2771.99711740 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0072 KE= 2.752220498569D+03 PE=-1.847299592273D+04 EE= 6.951691979136D+03 Leave Link 502 at Fri Oct 17 01:13:14 2014, MaxMem= 1048576000 cpu: 1518.8 (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 Fri Oct 17 01:13:15 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 01:13:15 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Fri Oct 17 01:14:10 2014, MaxMem= 1048576000 cpu: 439.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.48020074D-01 3.46660970D-01 5.97856232D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001635826 0.001014319 -0.000171028 2 6 -0.000501727 -0.000242138 0.001081392 3 6 0.000517378 0.000320928 -0.000450813 4 6 -0.000507300 0.000362084 0.000099634 5 6 0.000016209 -0.000014284 -0.000078779 6 1 0.000403113 -0.000411654 0.000391063 7 1 0.000257462 0.000063507 -0.000293793 8 1 0.000212596 -0.000078966 0.000061846 9 1 -0.000190074 0.000004706 -0.000259201 10 8 0.000099695 0.000532597 0.000077852 11 8 0.000614637 0.000152242 0.000099719 12 8 -0.000772177 0.000086449 -0.000061845 13 1 0.000550399 0.000061261 0.000213086 14 8 0.000178729 -0.000165865 -0.000147033 15 1 -0.000214092 -0.000067057 0.000059742 16 6 0.002168064 -0.003493058 0.000358029 17 8 -0.000212925 0.000561753 -0.000259551 18 8 0.000210257 0.001431012 -0.001038671 19 6 -0.000628478 0.000474410 -0.000018474 20 1 0.000076113 -0.000117878 -0.000133116 21 1 0.000293767 -0.000161960 -0.000124654 22 1 -0.000121069 -0.000037168 -0.000081473 23 6 0.000553685 0.000053474 0.001569144 24 6 -0.000093328 0.000713115 -0.000166994 25 6 0.000967098 0.000015357 -0.001163555 26 6 -0.000176853 -0.000454004 0.000209184 27 6 0.000465393 0.000342376 -0.000452167 28 1 -0.000237548 -0.000247001 -0.000065457 29 1 -0.000361551 -0.000302354 0.000104376 30 1 0.000200151 0.000281546 -0.000305889 31 1 0.000206473 0.000091067 -0.000011709 32 1 -0.000114866 -0.000350686 0.000021636 33 8 0.000234725 -0.000816742 -0.000791062 34 8 0.000454723 -0.000963922 0.000101695 35 8 -0.001335338 -0.000234321 0.000814862 36 1 0.000647629 0.000587231 -0.000209117 37 8 -0.000056882 0.000173922 0.000215031 38 1 -0.000012459 -0.000075284 0.000238300 39 6 -0.001137187 0.000451130 0.000121311 40 8 0.000313962 0.000090275 -0.001311204 41 8 -0.000182899 -0.000255135 -0.000683772 42 6 0.000368304 0.000080751 0.000057127 43 1 -0.000040786 -0.000146593 0.000175244 44 1 -0.000073948 -0.000055381 0.000021224 45 1 0.000011901 0.000112009 -0.000171860 46 6 -0.000043077 -0.000040985 -0.000603053 47 6 -0.000530228 0.000527849 0.000389456 48 6 -0.000062324 0.000166738 -0.000169282 49 6 -0.000285076 0.000141588 -0.000116535 50 6 -0.000094273 0.000345043 -0.000085099 51 1 0.000179459 0.000213041 -0.000434659 52 1 0.000043919 0.000067638 0.000017579 53 1 -0.000092262 0.000189750 0.000137097 54 1 -0.000017614 -0.000076874 0.000191871 55 1 0.000131235 -0.000185612 -0.000032733 56 8 -0.000115104 -0.000148270 0.000330013 57 8 0.000163578 -0.000109409 -0.000304338 58 1 0.000283629 -0.000163757 -0.000028953 59 8 0.000004564 0.000090656 -0.000142218 60 1 0.000053549 -0.000176434 0.000185480 61 8 0.000041244 -0.000068091 0.000551830 62 1 0.000153932 -0.000131921 -0.000001721 63 6 0.000072025 0.000471848 -0.002021425 64 8 -0.000406869 -0.000224375 0.001005115 65 8 -0.000022657 -0.000004860 0.000617262 66 6 0.000265255 0.000039379 0.000173826 67 1 0.000042040 0.000060816 -0.000040739 68 1 -0.000125079 -0.000267681 -0.000151379 69 1 0.000195200 -0.000295167 0.000433649 70 19 -0.001250218 0.000213016 0.002458677 ------------------------------------------------------------------- Cartesian Forces: Max 0.003493058 RMS 0.000553255 Leave Link 716 at Fri Oct 17 01:14:10 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 0.005298537 RMS 0.000544743 Search for a local minimum. Step number 17 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54474D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -4.55D-04 DEPred=-5.02D-04 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 1.1795D+00 9.0408D-01 Trust test= 9.07D-01 RLast= 3.01D-01 DXMaxT set to 9.04D-01 ITU= 1 0 1 0 1 0 -1 0 0 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00234 0.00358 0.00491 0.00502 0.00604 Eigenvalues --- 0.00620 0.00679 0.00715 0.00941 0.01060 Eigenvalues --- 0.01095 0.01301 0.01345 0.01425 0.01458 Eigenvalues --- 0.01519 0.01527 0.01532 0.01550 0.01658 Eigenvalues --- 0.01662 0.01685 0.01741 0.01784 0.01868 Eigenvalues --- 0.02002 0.02093 0.02197 0.02290 0.02329 Eigenvalues --- 0.02390 0.02542 0.02801 0.03040 0.03170 Eigenvalues --- 0.03299 0.03500 0.03657 0.03810 0.03885 Eigenvalues --- 0.03964 0.04156 0.04198 0.04490 0.04592 Eigenvalues --- 0.04676 0.04771 0.04885 0.04907 0.04950 Eigenvalues --- 0.05106 0.05156 0.05265 0.05320 0.05418 Eigenvalues --- 0.05499 0.05751 0.05820 0.06119 0.06321 Eigenvalues --- 0.06477 0.06486 0.06569 0.06671 0.06834 Eigenvalues --- 0.06978 0.07052 0.07120 0.07144 0.07291 Eigenvalues --- 0.07792 0.07843 0.07901 0.08115 0.08813 Eigenvalues --- 0.08992 0.09408 0.09520 0.09812 0.10104 Eigenvalues --- 0.10257 0.10285 0.10600 0.10805 0.10817 Eigenvalues --- 0.10872 0.11390 0.11939 0.13109 0.13915 Eigenvalues --- 0.14360 0.14945 0.15199 0.15477 0.15800 Eigenvalues --- 0.15904 0.15941 0.15975 0.15995 0.15999 Eigenvalues --- 0.16000 0.16002 0.16009 0.16033 0.16055 Eigenvalues --- 0.16151 0.16202 0.16296 0.16340 0.16849 Eigenvalues --- 0.17286 0.17748 0.17974 0.18208 0.18416 Eigenvalues --- 0.18986 0.19483 0.19817 0.20175 0.20565 Eigenvalues --- 0.20809 0.21803 0.21884 0.22581 0.23115 Eigenvalues --- 0.23544 0.24041 0.24697 0.24815 0.25335 Eigenvalues --- 0.25464 0.25756 0.25902 0.26406 0.26546 Eigenvalues --- 0.26643 0.26852 0.27051 0.27819 0.28071 Eigenvalues --- 0.29064 0.29878 0.30763 0.31308 0.31382 Eigenvalues --- 0.31521 0.31627 0.31706 0.31777 0.31805 Eigenvalues --- 0.31825 0.31852 0.31853 0.32060 0.32091 Eigenvalues --- 0.32766 0.33602 0.33722 0.33846 0.33992 Eigenvalues --- 0.34053 0.34094 0.34205 0.34241 0.34313 Eigenvalues --- 0.34404 0.34494 0.35054 0.37063 0.37586 Eigenvalues --- 0.38491 0.39544 0.40927 0.41238 0.41475 Eigenvalues --- 0.41926 0.42499 0.43439 0.43530 0.43664 Eigenvalues --- 0.43775 0.44474 0.44581 0.45104 0.45405 Eigenvalues --- 0.45502 0.45607 0.46822 0.47447 0.54495 Eigenvalues --- 0.54704 0.55601 0.56713 0.57532 0.57702 Eigenvalues --- 0.57800 0.57916 0.58216 0.58934 0.62898 Eigenvalues --- 0.81127 0.98091 0.99701 2.14848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-1.80546836D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 4.07D-04 SmlDif= 1.00D-05 RMS Error= 0.1075674791D-02 NUsed= 3 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.80219 -0.00231 0.20012 Iteration 1 RMS(Cart)= 0.01727941 RMS(Int)= 0.00009290 Iteration 2 RMS(Cart)= 0.00014154 RMS(Int)= 0.00003616 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003616 ITry= 1 IFail=0 DXMaxC= 8.46D-02 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52930 -0.00016 -0.00018 0.00039 0.00021 2.52951 R2 2.60929 -0.00071 -0.00093 0.00007 -0.00086 2.60843 R3 2.85184 -0.00080 0.00004 0.00007 0.00012 2.85196 R4 2.90721 -0.00010 -0.00001 -0.00076 -0.00078 2.90644 R5 2.06125 0.00005 -0.00073 0.00139 0.00066 2.06191 R6 2.69975 -0.00118 -0.00021 -0.00229 -0.00250 2.69724 R7 2.69562 -0.00035 -0.00014 0.00061 0.00047 2.69609 R8 2.90649 -0.00004 -0.00074 0.00136 0.00063 2.90711 R9 2.07766 -0.00008 -0.00007 0.00011 0.00004 2.07771 R10 2.66552 -0.00020 0.00055 -0.00126 -0.00072 2.66480 R11 2.85257 -0.00022 0.00025 0.00003 0.00028 2.85285 R12 2.07393 0.00036 -0.00028 0.00161 0.00133 2.07526 R13 2.67505 -0.00005 0.00025 -0.00082 -0.00058 2.67448 R14 2.05302 -0.00007 -0.00023 0.00031 0.00008 2.05310 R15 2.72419 -0.00083 0.00035 0.00036 0.00071 2.72490 R16 1.83990 0.00025 0.00004 0.00021 0.00025 1.84015 R17 1.83545 0.00022 0.00035 -0.00009 0.00026 1.83571 R18 2.50578 -0.00065 -0.00067 -0.00176 -0.00243 2.50335 R19 2.30856 0.00095 -0.00011 0.00095 0.00084 2.30939 R20 2.73493 0.00023 0.00050 0.00067 0.00117 2.73610 R21 2.06620 -0.00006 -0.00008 -0.00026 -0.00034 2.06586 R22 2.06073 0.00027 0.00019 0.00057 0.00076 2.06149 R23 2.05790 -0.00003 -0.00011 -0.00006 -0.00018 2.05772 R24 2.90094 -0.00159 -0.00071 -0.00172 -0.00244 2.89850 R25 2.07215 -0.00003 -0.00041 0.00052 0.00011 2.07226 R26 2.71086 -0.00079 -0.00034 -0.00096 -0.00131 2.70955 R27 2.88304 0.00110 0.00003 0.00444 0.00445 2.88749 R28 2.89096 0.00022 0.00110 -0.00101 0.00009 2.89105 R29 2.07937 0.00013 -0.00020 0.00066 0.00046 2.07982 R30 2.72195 -0.00015 -0.00070 0.00146 0.00074 2.72269 R31 2.64186 0.00019 0.00087 -0.00181 -0.00094 2.64092 R32 2.92505 0.00004 -0.00013 -0.00017 -0.00029 2.92476 R33 2.06957 0.00015 0.00003 0.00058 0.00060 2.07017 R34 2.68291 -0.00086 -0.00070 -0.00095 -0.00165 2.68126 R35 2.95559 0.00012 -0.00055 -0.00066 -0.00120 2.95439 R36 2.06428 0.00006 -0.00049 0.00107 0.00058 2.06485 R37 2.67608 0.00033 0.00023 0.00016 0.00039 2.67646 R38 2.06130 -0.00013 -0.00061 0.00060 -0.00001 2.06129 R39 2.70385 -0.00050 -0.00088 0.00024 -0.00063 2.70322 R40 1.84907 0.00041 0.00056 0.00013 0.00069 1.84976 R41 1.83655 0.00012 0.00009 0.00000 0.00009 1.83663 R42 2.54195 -0.00016 0.00081 -0.00182 -0.00104 2.54091 R43 2.29304 0.00065 -0.00043 0.00110 0.00067 2.29371 R44 6.90792 0.00076 -0.01264 0.03140 0.01879 6.92671 R45 2.75012 -0.00001 -0.00060 0.00061 -0.00001 2.75012 R46 5.48928 0.00086 -0.02565 0.05436 0.02869 5.51797 R47 2.05905 -0.00005 0.00007 -0.00032 -0.00025 2.05880 R48 2.06101 -0.00003 -0.00017 0.00026 0.00009 2.06110 R49 2.06453 -0.00005 0.00002 -0.00009 -0.00006 2.06447 R50 7.25371 -0.00009 -0.03679 0.05569 0.01892 7.27263 R51 2.94001 0.00024 -0.00092 0.00161 0.00071 2.94072 R52 2.06667 0.00044 -0.00072 0.00184 0.00111 2.06779 R53 2.67857 0.00032 0.00142 -0.00027 0.00115 2.67972 R54 2.88586 0.00020 0.00051 0.00037 0.00090 2.88676 R55 2.91982 -0.00018 -0.00097 0.00062 -0.00035 2.91947 R56 2.07511 -0.00002 -0.00028 0.00031 0.00003 2.07515 R57 2.66438 -0.00013 -0.00007 -0.00110 -0.00117 2.66322 R58 2.65925 0.00042 0.00029 0.00107 0.00136 2.66061 R59 2.88844 -0.00011 -0.00063 0.00120 0.00057 2.88901 R60 2.06989 -0.00005 -0.00041 0.00043 0.00002 2.06991 R61 2.70711 0.00010 0.00019 0.00072 0.00090 2.70801 R62 2.89965 -0.00011 0.00005 -0.00142 -0.00137 2.89827 R63 2.07761 -0.00008 -0.00041 0.00043 0.00002 2.07763 R64 2.68977 -0.00004 -0.00006 0.00017 0.00012 2.68988 R65 2.06629 -0.00018 -0.00041 0.00022 -0.00019 2.06610 R66 1.84132 0.00031 0.00027 0.00031 0.00059 1.84191 R67 1.83368 0.00024 0.00026 0.00003 0.00029 1.83397 R68 1.83824 0.00020 0.00027 -0.00006 0.00021 1.83846 R69 2.53960 -0.00155 -0.00074 -0.00281 -0.00355 2.53605 R70 2.29272 0.00079 -0.00015 0.00163 0.00137 2.29408 R71 6.57439 0.00032 0.01639 -0.01160 0.00493 6.57932 R72 2.72288 -0.00004 0.00041 -0.00002 0.00039 2.72327 R73 4.88898 0.00002 0.00150 0.01975 0.02112 4.91010 R74 2.06710 -0.00003 0.00021 -0.00061 -0.00040 2.06670 R75 2.05967 -0.00002 -0.00005 -0.00007 -0.00013 2.05954 R76 2.06593 0.00022 -0.00010 0.00061 0.00051 2.06644 A1 2.17072 0.00096 0.00067 0.00091 0.00156 2.17229 A2 2.13553 0.00066 0.00252 0.00015 0.00267 2.13820 A3 1.96999 -0.00169 -0.00317 -0.00210 -0.00528 1.96471 A4 1.93826 -0.00051 0.00064 -0.00370 -0.00305 1.93521 A5 1.94622 0.00067 -0.00176 0.00024 -0.00153 1.94469 A6 1.96880 0.00046 0.00053 0.00028 0.00081 1.96961 A7 1.85014 0.00037 0.00035 0.00249 0.00284 1.85298 A8 1.92993 0.00083 -0.00047 0.00215 0.00168 1.93161 A9 1.82387 -0.00187 0.00065 -0.00110 -0.00045 1.82342 A10 1.93521 0.00004 0.00038 0.00092 0.00130 1.93652 A11 1.85694 -0.00072 -0.00110 -0.00538 -0.00648 1.85046 A12 1.91878 0.00064 0.00040 0.00127 0.00168 1.92045 A13 1.88938 0.00065 -0.00020 0.00056 0.00036 1.88973 A14 1.99510 -0.00073 -0.00084 0.00116 0.00032 1.99541 A15 1.86156 0.00012 0.00134 0.00092 0.00226 1.86383 A16 1.93161 -0.00017 -0.00015 -0.00075 -0.00091 1.93071 A17 1.88092 -0.00028 -0.00073 -0.00173 -0.00246 1.87845 A18 1.98335 0.00006 -0.00046 0.00051 0.00005 1.98340 A19 1.87511 -0.00023 0.00051 -0.00155 -0.00105 1.87406 A20 1.97639 0.00052 0.00072 0.00225 0.00298 1.97936 A21 1.80647 0.00005 0.00011 0.00101 0.00112 1.80760 A22 2.14099 -0.00036 -0.00141 0.00050 -0.00090 2.14009 A23 2.08680 0.00007 0.00053 -0.00133 -0.00080 2.08599 A24 2.05318 0.00027 0.00083 0.00072 0.00155 2.05474 A25 1.98564 -0.00092 0.00145 -0.00485 -0.00341 1.98223 A26 2.07184 0.00530 -0.00119 0.00352 0.00233 2.07418 A27 1.91922 -0.00046 -0.00027 -0.00065 -0.00092 1.91830 A28 1.89654 0.00011 0.00032 -0.00021 0.00011 1.89665 A29 2.10578 -0.00054 -0.00107 -0.00237 -0.00343 2.10235 A30 2.08131 -0.00122 -0.00078 -0.00174 -0.00252 2.07879 A31 2.09437 0.00183 0.00152 0.00481 0.00633 2.10070 A32 2.12074 -0.00153 -0.00216 -0.00398 -0.00614 2.11459 A33 1.92827 0.00011 -0.00018 -0.00012 -0.00029 1.92797 A34 1.92901 -0.00046 -0.00042 -0.00271 -0.00313 1.92588 A35 1.82933 0.00030 0.00049 0.00088 0.00137 1.83070 A36 1.92963 0.00001 0.00009 0.00022 0.00031 1.92994 A37 1.91743 0.00002 0.00015 0.00109 0.00124 1.91867 A38 1.92793 0.00002 -0.00012 0.00068 0.00056 1.92849 A39 1.90440 0.00032 -0.00061 -0.00431 -0.00492 1.89948 A40 1.93312 -0.00047 0.00029 -0.00018 0.00012 1.93324 A41 1.91037 -0.00039 -0.00105 0.00018 -0.00087 1.90950 A42 1.91997 -0.00002 0.00000 0.00139 0.00139 1.92136 A43 1.88019 -0.00019 -0.00057 -0.00290 -0.00348 1.87671 A44 1.91496 0.00075 0.00188 0.00570 0.00755 1.92251 A45 1.87872 -0.00044 0.00026 -0.00027 -0.00001 1.87871 A46 1.94743 -0.00016 0.00020 -0.00093 -0.00073 1.94670 A47 2.05328 0.00108 -0.00178 -0.00262 -0.00440 2.04887 A48 1.89325 0.00035 -0.00039 0.00096 0.00057 1.89382 A49 1.79008 -0.00028 -0.00034 0.00449 0.00416 1.79425 A50 1.88959 -0.00057 0.00201 -0.00091 0.00108 1.89067 A51 1.89838 -0.00059 0.00148 -0.00310 -0.00159 1.89679 A52 1.88600 -0.00001 -0.00010 0.00126 0.00116 1.88716 A53 1.95260 0.00020 0.00032 -0.00251 -0.00221 1.95040 A54 1.88355 -0.00003 0.00015 -0.00263 -0.00249 1.88107 A55 1.89838 0.00015 -0.00185 0.00286 0.00101 1.89939 A56 1.94324 0.00025 0.00004 0.00391 0.00396 1.94721 A57 1.95216 -0.00043 -0.00045 -0.00059 -0.00099 1.95116 A58 1.85656 0.00038 -0.00113 -0.00140 -0.00255 1.85402 A59 1.95040 -0.00033 0.00276 -0.00220 0.00055 1.95095 A60 1.90110 -0.00037 0.00009 -0.00319 -0.00310 1.89800 A61 1.94319 0.00064 -0.00028 0.00106 0.00078 1.94396 A62 1.85505 0.00011 -0.00115 0.00650 0.00535 1.86041 A63 1.81190 -0.00228 0.00018 -0.00174 -0.00157 1.81033 A64 1.94511 0.00108 0.00021 0.00114 0.00134 1.94645 A65 1.91433 0.00071 0.00031 0.00033 0.00064 1.91497 A66 1.92337 0.00065 -0.00004 0.00101 0.00100 1.92438 A67 1.92249 0.00020 -0.00063 0.00055 -0.00009 1.92240 A68 1.94253 -0.00046 -0.00003 -0.00128 -0.00131 1.94122 A69 2.04532 0.00036 -0.00031 -0.00051 -0.00079 2.04452 A70 2.10609 -0.00032 0.00013 -0.00417 -0.00402 2.10208 A71 1.85813 0.00086 0.00117 0.00269 0.00386 1.86199 A72 1.88385 0.00036 0.00150 -0.00018 0.00132 1.88517 A73 2.00284 0.00015 -0.00058 -0.00177 -0.00244 2.00040 A74 2.12493 -0.00015 -0.00015 0.00017 -0.00002 2.12491 A75 1.37485 0.00062 0.00417 -0.00134 0.00288 1.37773 A76 2.15542 0.00000 0.00073 0.00162 0.00229 2.15770 A77 2.53141 -0.00041 -0.00035 0.00349 0.00317 2.53459 A78 2.01175 0.00019 0.00056 0.00150 0.00204 2.01378 A79 1.83641 -0.00009 0.00080 -0.00215 -0.00134 1.83507 A80 1.91906 -0.00021 0.00069 -0.00153 -0.00085 1.91821 A81 1.92508 0.00030 -0.00035 0.00230 0.00195 1.92703 A82 1.93427 0.00013 -0.00014 0.00139 0.00123 1.93551 A83 1.93859 -0.00003 -0.00079 0.00109 0.00031 1.93890 A84 1.35959 -0.00020 -0.00166 -0.00049 -0.00217 1.35742 A85 1.90956 -0.00011 -0.00017 -0.00110 -0.00125 1.90831 A86 2.61595 0.00022 0.00421 0.00012 0.00435 2.62029 A87 1.61881 -0.00005 -0.00238 -0.00011 -0.00250 1.61631 A88 1.89160 -0.00023 -0.00170 -0.00107 -0.00277 1.88883 A89 1.92436 0.00006 0.00064 -0.00008 0.00053 1.92489 A90 1.93566 0.00058 0.00378 0.00077 0.00460 1.94025 A91 1.90950 0.00019 -0.00063 0.00018 -0.00045 1.90905 A92 1.93189 -0.00016 0.00016 -0.00127 -0.00112 1.93077 A93 1.87094 -0.00045 -0.00228 0.00149 -0.00079 1.87015 A94 1.93663 0.00000 0.00005 -0.00053 -0.00048 1.93615 A95 1.93402 0.00005 -0.00021 -0.00291 -0.00312 1.93090 A96 1.92319 -0.00047 -0.00118 -0.00042 -0.00160 1.92159 A97 1.81736 0.00008 0.00077 0.00222 0.00300 1.82036 A98 1.94046 0.00013 0.00030 -0.00083 -0.00054 1.93992 A99 1.90981 0.00026 0.00038 0.00261 0.00299 1.91280 A100 1.92704 0.00005 0.00014 -0.00011 0.00002 1.92707 A101 1.91695 0.00007 -0.00026 0.00060 0.00034 1.91729 A102 1.93051 -0.00010 -0.00009 0.00056 0.00048 1.93099 A103 1.90191 0.00000 -0.00014 0.00061 0.00047 1.90238 A104 1.84130 -0.00002 0.00010 -0.00111 -0.00101 1.84029 A105 1.94482 0.00000 0.00027 -0.00062 -0.00035 1.94447 A106 1.92629 0.00014 0.00058 0.00030 0.00088 1.92717 A107 1.88820 -0.00007 -0.00017 -0.00064 -0.00080 1.88740 A108 1.93447 -0.00041 -0.00059 -0.00124 -0.00184 1.93263 A109 1.88079 -0.00010 0.00035 -0.00158 -0.00123 1.87956 A110 1.92245 0.00026 -0.00062 0.00087 0.00025 1.92270 A111 1.91047 0.00018 0.00049 0.00228 0.00277 1.91324 A112 1.88214 0.00036 0.00336 0.00463 0.00801 1.89015 A113 1.92612 -0.00022 -0.00120 -0.00350 -0.00473 1.92139 A114 1.93262 -0.00022 0.00023 -0.00258 -0.00235 1.93026 A115 1.85254 -0.00017 -0.00089 0.00042 -0.00046 1.85208 A116 1.94041 -0.00008 -0.00103 0.00044 -0.00058 1.93983 A117 1.92800 0.00032 -0.00047 0.00077 0.00031 1.92831 A118 1.98035 -0.00003 -0.00038 -0.00127 -0.00165 1.97870 A119 1.86029 0.00018 -0.00006 -0.00097 -0.00104 1.85926 A120 1.90698 0.00012 0.00040 0.00005 0.00044 1.90742 A121 1.86569 0.00005 0.00058 -0.00142 -0.00084 1.86484 A122 2.07331 -0.00076 0.00139 -0.00303 -0.00139 2.07192 A123 2.14085 0.00000 -0.00179 0.00072 -0.00111 2.13974 A124 2.16837 0.00064 0.00175 0.00119 0.00311 2.17148 A125 2.06729 0.00078 0.00071 0.00293 0.00344 2.07073 A126 1.80181 0.00020 0.00751 -0.00428 0.00348 1.80529 A127 2.15713 -0.00251 -0.00135 -0.00401 -0.00536 2.15177 A128 1.94809 0.00003 -0.00161 0.00213 0.00052 1.94861 A129 1.83133 0.00021 0.00030 0.00030 0.00060 1.83192 A130 1.94002 -0.00043 0.00092 -0.00398 -0.00305 1.93697 A131 1.90805 -0.00017 0.00001 -0.00153 -0.00152 1.90653 A132 1.92992 -0.00009 0.00020 -0.00069 -0.00049 1.92943 A133 1.90335 0.00048 0.00020 0.00393 0.00413 1.90749 A134 0.64065 0.00000 0.00272 -0.00417 -0.00146 0.63919 A135 1.47868 -0.00084 0.00113 -0.00432 -0.00325 1.47543 A136 1.74572 -0.00063 -0.00134 0.00101 -0.00017 1.74555 A137 1.36567 -0.00092 0.00259 -0.00749 -0.00497 1.36071 A138 1.59851 -0.00064 0.00175 -0.00345 -0.00153 1.59698 A139 1.49376 -0.00079 0.00485 -0.00842 -0.00374 1.49002 A140 1.66844 -0.00049 0.00532 -0.00566 -0.00030 1.66814 D1 -0.06560 -0.00043 -0.00046 0.00180 0.00135 -0.06424 D2 -3.13397 -0.00006 0.00024 0.00353 0.00378 -3.13019 D3 2.94058 -0.00127 -0.00047 -0.00843 -0.00892 2.93165 D4 -0.12780 -0.00090 0.00022 -0.00671 -0.00649 -0.13429 D5 0.42391 0.00059 -0.00125 0.00881 0.00757 0.43147 D6 -2.59359 0.00122 -0.00159 0.01806 0.01645 -2.57714 D7 2.23482 -0.00056 -0.00621 0.00699 0.00079 2.23561 D8 -0.96989 0.00075 -0.01133 0.01979 0.00845 -0.96144 D9 -1.02801 -0.00115 -0.00601 -0.00198 -0.00797 -1.03598 D10 2.05047 0.00017 -0.01113 0.01082 -0.00031 2.05016 D11 3.07254 0.00047 0.00067 0.00292 0.00359 3.07613 D12 1.02187 0.00009 0.00134 0.00490 0.00625 1.02812 D13 -0.98746 0.00003 0.00016 0.00609 0.00626 -0.98121 D14 1.01327 -0.00010 0.00094 0.00204 0.00299 1.01626 D15 -1.03741 -0.00047 0.00162 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-1.20149 D124 -2.76335 0.00000 0.00211 -0.00396 -0.00176 -2.76511 D125 -2.69729 -0.00024 -0.00293 0.00019 -0.00285 -2.70014 D126 -2.95094 -0.00011 0.00224 -0.00928 -0.00705 -2.95799 D127 -0.86720 -0.00011 0.00289 -0.00965 -0.00679 -0.87399 D128 1.24024 -0.00019 0.00291 -0.01053 -0.00765 1.23259 D129 -2.64228 0.00026 0.00184 -0.00138 0.00050 -2.64178 D130 -1.12232 -0.00008 -0.00263 0.00271 0.00008 -1.12224 D131 -0.90962 -0.00015 -0.00759 0.00843 0.00080 -0.90882 D132 -0.70852 0.00026 0.00035 0.00064 0.00103 -0.70749 D133 0.81143 -0.00008 -0.00413 0.00473 0.00062 0.81204 D134 1.02414 -0.00015 -0.00909 0.01045 0.00133 1.02547 D135 1.70414 0.00027 0.00207 -0.00253 -0.00042 1.70372 D136 -3.05909 -0.00007 -0.00240 0.00155 -0.00083 -3.05992 D137 -2.84638 -0.00014 -0.00736 0.00727 -0.00012 -2.84650 D138 3.08917 0.00009 -0.00135 -0.00019 -0.00156 3.08761 D139 1.02499 0.00026 -0.00117 0.00135 0.00017 1.02516 D140 -1.07231 0.00001 0.00050 -0.00009 0.00041 -1.07190 D141 0.99957 -0.00004 0.00008 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-0.00098 0.00055 -0.00043 1.16266 D178 -3.06626 -0.00007 -0.00033 -0.00157 -0.00190 -3.06816 D179 -0.97155 -0.00014 -0.00019 0.00008 -0.00011 -0.97165 D180 -3.03001 0.00000 -0.00069 -0.00047 -0.00116 -3.03117 D181 -0.97617 -0.00008 -0.00004 -0.00259 -0.00263 -0.97880 D182 1.11854 -0.00014 0.00011 -0.00094 -0.00083 1.11770 D183 1.45911 0.00005 0.00466 -0.00062 0.00404 1.46315 D184 -2.74010 0.00004 0.00484 -0.00110 0.00373 -2.73637 D185 -0.67858 0.00003 0.00487 -0.00135 0.00351 -0.67507 D186 -1.04164 -0.00023 -0.00282 -0.00743 -0.01024 -1.05188 D187 0.99319 -0.00001 0.00004 -0.00350 -0.00345 0.98975 D188 3.09854 -0.00003 -0.00198 -0.00229 -0.00426 3.09428 D189 -3.10003 -0.00017 -0.00315 -0.00589 -0.00904 -3.10907 D190 -1.06520 0.00005 -0.00029 -0.00196 -0.00224 -1.06744 D191 1.04014 0.00003 -0.00231 -0.00075 -0.00306 1.03709 D192 1.10005 -0.00048 -0.00360 -0.00820 -0.01180 1.08825 D193 3.13488 -0.00026 -0.00074 -0.00427 -0.00500 3.12988 D194 -1.04296 -0.00028 -0.00276 -0.00306 -0.00582 -1.04877 D195 -0.88832 0.00008 -0.00432 0.00479 0.00047 -0.88786 D196 -3.02520 0.00000 -0.00424 0.00466 0.00043 -3.02478 D197 1.19304 -0.00014 -0.00459 0.00468 0.00010 1.19313 D198 -0.18730 0.00022 0.01858 -0.00791 0.01062 -0.17668 D199 3.01580 -0.00016 0.00986 -0.01907 -0.00932 3.00648 D200 -2.66694 -0.00019 0.00424 -0.00138 0.00303 -2.66391 D201 -1.64254 0.00020 0.00698 -0.00229 0.00476 -1.63778 D202 -1.97154 0.00026 0.00679 -0.00113 0.00568 -1.96585 D203 -2.28540 0.00016 0.00454 0.00144 0.00602 -2.27939 D204 0.78937 -0.00007 0.02239 -0.01162 0.01068 0.80005 D205 0.46038 -0.00002 0.02220 -0.01046 0.01160 0.47198 D206 0.14651 -0.00012 0.01995 -0.00789 0.01194 0.15844 D207 1.10860 -0.00005 -0.00366 0.00843 0.00478 1.11338 D208 -3.10995 -0.00011 -0.00430 0.00788 0.00358 -3.10637 D209 -1.05502 0.00036 -0.00341 0.01070 0.00728 -1.04774 Item Value Threshold Converged? Maximum Force 0.005299 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.084585 0.001800 NO RMS Displacement 0.017312 0.001200 NO Predicted change in Energy=-2.422524D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 01:14:10 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.842139 0.005153 1.541389 2 6 0 -3.417410 -1.385609 -0.303539 3 6 0 -4.509117 -0.649450 -1.098368 4 6 0 -4.572578 0.835272 -0.700647 5 6 0 -4.298718 1.002726 0.774496 6 1 0 -5.460754 -1.122735 -0.816887 7 1 0 -3.774982 1.359450 -1.243854 8 1 0 -4.416897 1.994896 1.201132 9 1 0 -3.417413 -2.451233 -0.538012 10 8 0 -3.641076 -1.288089 1.102770 11 8 0 -2.118968 -0.827170 -0.497685 12 8 0 -4.335420 -0.873952 -2.479656 13 1 0 -3.804351 -0.156111 -2.868094 14 8 0 -5.752086 1.488228 -1.131234 15 1 0 -6.516011 1.058373 -0.712553 16 6 0 -3.319785 0.230500 2.939255 17 8 0 -3.784662 -0.484220 3.953125 18 8 0 -2.420894 1.039626 3.114715 19 6 0 -4.920806 -1.366598 3.788949 20 1 0 -5.750313 -0.837123 3.312846 21 1 0 -4.638941 -2.242964 3.203638 22 1 0 -5.198000 -1.657176 4.801089 23 6 0 -0.355549 -0.169970 -1.890435 24 6 0 0.963081 -0.889533 0.048659 25 6 0 0.984664 -2.204663 -0.732679 26 6 0 -0.468957 -2.583984 -1.104869 27 6 0 -1.294345 -1.338301 -1.564447 28 1 0 0.300896 -0.463719 -2.718268 29 1 0 1.375915 -2.986729 -0.072842 30 1 0 -0.397306 -3.285267 -1.939734 31 1 0 -1.915703 -1.573585 -2.429532 32 1 0 0.314465 -1.033450 0.926095 33 8 0 0.427734 0.187925 -0.744024 34 8 0 2.164735 -0.460625 0.618844 35 8 0 1.748773 -2.096365 -1.923298 36 1 0 2.670538 -2.326427 -1.687558 37 8 0 -1.118155 -3.273690 -0.051864 38 1 0 -1.380882 -2.620546 0.618192 39 6 0 -1.179861 1.028009 -2.359602 40 8 0 -0.904906 2.180485 -1.723889 41 8 0 -1.997738 0.930693 -3.251154 42 6 0 -1.562616 3.361952 -2.261892 43 1 0 -1.086595 4.204997 -1.762265 44 1 0 -1.410574 3.412736 -3.340733 45 1 0 -2.633630 3.332197 -2.048499 46 6 0 3.749719 1.343060 0.302234 47 6 0 5.231159 0.399734 1.882742 48 6 0 4.916544 -1.030655 1.391043 49 6 0 4.434613 -1.001926 -0.059522 50 6 0 3.250786 -0.038691 -0.211065 51 1 0 4.615474 1.638796 -0.298049 52 1 0 4.136056 -1.476044 2.017345 53 1 0 5.255444 -0.623563 -0.685494 54 1 0 2.936012 0.019175 -1.256505 55 1 0 5.376958 0.417330 2.970998 56 8 0 4.130755 1.252922 1.665149 57 8 0 6.360492 0.904929 1.210680 58 1 0 6.978840 0.158541 1.107802 59 8 0 6.102932 -1.834370 1.383077 60 1 0 6.251716 -2.195100 2.271671 61 8 0 4.064626 -2.306121 -0.493487 62 1 0 4.807399 -2.896299 -0.277956 63 6 0 2.646924 2.396243 0.211478 64 8 0 2.534530 3.116617 -0.915216 65 8 0 1.840687 2.577303 1.100826 66 6 0 3.522058 3.102764 -1.964663 67 1 0 3.610187 2.113557 -2.422673 68 1 0 3.153713 3.810626 -2.706993 69 1 0 4.493079 3.441554 -1.593040 70 19 0 -0.658972 1.871437 1.169261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1404208 0.0579609 0.0562451 Leave Link 202 at Fri Oct 17 01:14:10 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5995.5040280086 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 01:14:10 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= 668 RedAO= T EigKep= 1.10D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 648 648 648 648 648 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 01:14:12 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 01:14:12 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.002261 0.005112 0.002441 Rot= 1.000000 -0.000085 -0.000103 -0.000072 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81349481726 Leave Link 401 at Fri Oct 17 01:14:24 2014, MaxMem= 1048576000 cpu: 96.9 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99560346526 DIIS: error= 7.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99560346526 IErMin= 1 ErrMin= 7.34D-04 ErrMax= 7.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-04 BMatP= 8.98D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 RMSDP=8.79D-05 MaxDP=4.81D-03 OVMax= 5.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.79D-05 CP: 1.00D+00 E= -2771.99724281428 Delta-E= -0.001639349028 Rises=F Damp=F DIIS: error= 9.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99724281428 IErMin= 2 ErrMin= 9.70D-05 ErrMax= 9.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-05 BMatP= 8.98D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.101D+01 Coeff: -0.102D-01 0.101D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=1.76D-03 DE=-1.64D-03 OVMax= 2.28D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.43D-05 CP: 1.00D+00 1.02D+00 E= -2771.99720679274 Delta-E= 0.000036021545 Rises=F Damp=F DIIS: error= 2.27D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99724281428 IErMin= 2 ErrMin= 9.70D-05 ErrMax= 2.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 3.90D-05 IDIUse=3 WtCom= 3.99D-01 WtEn= 6.01D-01 Coeff-Com: -0.448D-01 0.659D+00 0.386D+00 Coeff-En: 0.000D+00 0.654D+00 0.346D+00 Coeff: -0.179D-01 0.656D+00 0.362D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=1.33D-03 DE= 3.60D-05 OVMax= 1.74D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.76D-06 CP: 1.00D+00 1.05D+00 4.77D-01 E= -2771.99728325252 Delta-E= -0.000076459784 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99728325252 IErMin= 4 ErrMin= 3.12D-05 ErrMax= 3.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-06 BMatP= 3.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-01 0.265D+00 0.192D+00 0.565D+00 Coeff: -0.230D-01 0.265D+00 0.192D+00 0.565D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=2.42D-04 DE=-7.65D-05 OVMax= 4.51D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.50D-06 CP: 1.00D+00 1.06D+00 4.62D-01 6.87D-01 E= -2771.99728504072 Delta-E= -0.000001788201 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99728504072 IErMin= 5 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-07 BMatP= 2.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.809D-02 0.780D-01 0.685D-01 0.350D+00 0.511D+00 Coeff: -0.809D-02 0.780D-01 0.685D-01 0.350D+00 0.511D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=8.87D-05 DE=-1.79D-06 OVMax= 1.56D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.95D-07 CP: 1.00D+00 1.06D+00 4.72D-01 7.59D-01 7.04D-01 E= -2771.99728551852 Delta-E= -0.000000477798 Rises=F Damp=F DIIS: error= 3.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99728551852 IErMin= 6 ErrMin= 3.29D-06 ErrMax= 3.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-08 BMatP= 6.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02 0.419D-02 0.959D-02 0.994D-01 0.245D+00 0.643D+00 Coeff: -0.103D-02 0.419D-02 0.959D-02 0.994D-01 0.245D+00 0.643D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=2.28D-05 DE=-4.78D-07 OVMax= 4.39D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.18D-07 CP: 1.00D+00 1.06D+00 4.76D-01 7.77D-01 7.46D-01 CP: 7.54D-01 E= -2771.99728554482 Delta-E= -0.000000026297 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99728554482 IErMin= 7 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-09 BMatP= 3.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-03-0.623D-02-0.202D-02 0.191D-01 0.836D-01 0.350D+00 Coeff-Com: 0.555D+00 Coeff: 0.278D-03-0.623D-02-0.202D-02 0.191D-01 0.836D-01 0.350D+00 Coeff: 0.555D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=8.98D-06 DE=-2.63D-08 OVMax= 1.57D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 1.06D+00 4.76D-01 7.79D-01 7.54D-01 CP: 8.00D-01 6.74D-01 E= -2771.99728554881 Delta-E= -0.000000003993 Rises=F Damp=F DIIS: error= 9.41D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99728554881 IErMin= 8 ErrMin= 9.41D-07 ErrMax= 9.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-10 BMatP= 5.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-03-0.432D-02-0.250D-02-0.149D-02 0.183D-01 0.126D+00 Coeff-Com: 0.344D+00 0.519D+00 Coeff: 0.285D-03-0.432D-02-0.250D-02-0.149D-02 0.183D-01 0.126D+00 Coeff: 0.344D+00 0.519D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.29D-08 MaxDP=4.61D-06 DE=-3.99D-09 OVMax= 7.59D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.56D-08 CP: 1.00D+00 1.06D+00 4.76D-01 7.80D-01 7.60D-01 CP: 8.10D-01 7.42D-01 6.84D-01 E= -2771.99728554933 Delta-E= -0.000000000522 Rises=F Damp=F DIIS: error= 3.17D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99728554933 IErMin= 9 ErrMin= 3.17D-07 ErrMax= 3.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 9.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-03-0.188D-02-0.131D-02-0.369D-02-0.242D-03 0.303D-01 Coeff-Com: 0.139D+00 0.324D+00 0.514D+00 Coeff: 0.145D-03-0.188D-02-0.131D-02-0.369D-02-0.242D-03 0.303D-01 Coeff: 0.139D+00 0.324D+00 0.514D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=2.18D-06 DE=-5.22D-10 OVMax= 2.45D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 1.00D+00 1.06D+00 4.76D-01 7.80D-01 7.60D-01 CP: 8.15D-01 7.66D-01 7.33D-01 7.22D-01 E= -2771.99728554941 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 9.58D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99728554941 IErMin=10 ErrMin= 9.58D-08 ErrMax= 9.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-04-0.184D-03-0.215D-03-0.165D-02-0.336D-02-0.649D-02 Coeff-Com: 0.126D-01 0.810D-01 0.273D+00 0.645D+00 Coeff: 0.232D-04-0.184D-03-0.215D-03-0.165D-02-0.336D-02-0.649D-02 Coeff: 0.126D-01 0.810D-01 0.273D+00 0.645D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.81D-09 MaxDP=5.27D-07 DE=-7.82D-11 OVMax= 7.61D-07 SCF Done: E(RB3LYP) = -2771.99728555 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0072 KE= 2.752217856310D+03 PE=-1.846987204977D+04 EE= 6.950152879899D+03 Leave Link 502 at Fri Oct 17 01:17:18 2014, MaxMem= 1048576000 cpu: 1383.3 (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 Fri Oct 17 01:17:18 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 01:17:18 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 Fri Oct 17 01:18:13 2014, MaxMem= 1048576000 cpu: 437.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.49190300D-01 3.99558294D-01 6.29274256D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000760175 0.001362648 0.000106611 2 6 0.000172912 -0.000420728 -0.000031878 3 6 0.000337919 0.000126551 0.000068300 4 6 0.000209106 0.000115292 -0.000266724 5 6 -0.000190007 -0.000287494 0.000107446 6 1 0.000073895 -0.000200558 -0.000186777 7 1 -0.000134359 0.000136104 -0.000118405 8 1 0.000094309 -0.000087739 0.000024103 9 1 0.000046425 0.000149223 0.000019402 10 8 -0.000093295 0.000329432 -0.000122372 11 8 0.000598283 -0.000264215 -0.000156517 12 8 -0.000743670 0.000175162 -0.000099483 13 1 0.000470293 0.000028354 0.000259302 14 8 0.000073013 -0.000079474 0.000087027 15 1 -0.000086393 -0.000031284 0.000004237 16 6 0.001321854 -0.001798773 -0.001099625 17 8 0.000088085 0.000348160 0.000326850 18 8 -0.000080858 0.000676254 0.000183599 19 6 -0.000311639 0.000014183 0.000147764 20 1 -0.000002416 -0.000142552 -0.000073939 21 1 -0.000014971 0.000057203 0.000158239 22 1 -0.000079858 0.000059369 0.000001747 23 6 -0.000609007 -0.000264513 0.000482810 24 6 -0.000308139 -0.000019164 0.000001414 25 6 0.000201054 0.000224929 -0.000124780 26 6 0.000106593 -0.000143748 -0.000265544 27 6 -0.000546469 0.000437161 0.000153512 28 1 0.000073930 0.000178462 -0.000024512 29 1 0.000004582 -0.000043179 -0.000220781 30 1 -0.000190126 -0.000187534 0.000246153 31 1 0.000112942 0.000130612 0.000003382 32 1 0.000276465 0.000114795 -0.000057677 33 8 -0.000076386 0.000236243 -0.000727683 34 8 0.000167597 0.000413710 0.000688292 35 8 -0.000577842 -0.000526815 -0.000015826 36 1 -0.000021486 -0.000534516 0.000242160 37 8 0.000318960 -0.000102578 -0.000311287 38 1 -0.000048258 0.000059710 -0.000068234 39 6 0.001208804 -0.000045135 -0.000877625 40 8 -0.000406600 0.000026649 -0.000463330 41 8 -0.000394626 -0.000166275 0.000572221 42 6 0.000441807 -0.000063681 -0.000175415 43 1 -0.000064265 0.000012034 0.000071568 44 1 0.000013432 0.000042182 0.000032593 45 1 -0.000005841 -0.000084547 0.000016131 46 6 -0.000511343 -0.000743994 -0.000517605 47 6 -0.000152737 -0.000440903 0.000176883 48 6 0.000133801 -0.000047460 -0.000118010 49 6 0.000346498 0.000132947 0.000273392 50 6 -0.000016163 0.000172705 -0.000076330 51 1 -0.000190363 0.000007732 0.000030370 52 1 0.000032807 0.000097885 -0.000025880 53 1 0.000015464 -0.000137398 0.000036674 54 1 0.000159207 0.000198104 0.000163808 55 1 -0.000058621 0.000062841 -0.000072394 56 8 0.000032848 0.000378133 0.000007958 57 8 -0.000032779 -0.000074314 -0.000110834 58 1 0.000141861 0.000061290 0.000081397 59 8 -0.000085067 0.000110793 -0.000080219 60 1 0.000018112 -0.000045052 0.000057542 61 8 0.000010423 0.000584666 0.000074217 62 1 0.000099456 -0.000160319 -0.000172357 63 6 0.001202395 0.000903563 0.000679001 64 8 -0.000920982 -0.000187352 -0.000092578 65 8 -0.000618036 -0.000770689 -0.000734123 66 6 0.000233150 0.000270309 0.000106279 67 1 -0.000016007 -0.000127703 -0.000001490 68 1 0.000033588 -0.000042612 -0.000022867 69 1 -0.000029970 -0.000034972 -0.000131652 70 19 -0.000493120 -0.000128120 0.001952369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952369 RMS 0.000385939 Leave Link 716 at Fri Oct 17 01:18:13 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 0.003445935 RMS 0.000407881 Search for a local minimum. Step number 18 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .40788D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -1.68D-04 DEPred=-2.42D-04 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 1.5205D+00 3.5189D-01 Trust test= 6.94D-01 RLast= 1.17D-01 DXMaxT set to 9.04D-01 ITU= 1 1 0 1 0 1 0 -1 0 0 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00228 0.00359 0.00485 0.00503 0.00594 Eigenvalues --- 0.00619 0.00678 0.00722 0.00913 0.01068 Eigenvalues --- 0.01082 0.01280 0.01347 0.01424 0.01467 Eigenvalues --- 0.01509 0.01526 0.01541 0.01553 0.01611 Eigenvalues --- 0.01660 0.01682 0.01732 0.01790 0.01893 Eigenvalues --- 0.02021 0.02152 0.02166 0.02218 0.02325 Eigenvalues --- 0.02414 0.02559 0.02875 0.03043 0.03211 Eigenvalues --- 0.03307 0.03563 0.03655 0.03797 0.03885 Eigenvalues --- 0.03952 0.04182 0.04393 0.04483 0.04627 Eigenvalues --- 0.04707 0.04793 0.04910 0.04929 0.05014 Eigenvalues --- 0.05115 0.05174 0.05288 0.05418 0.05431 Eigenvalues --- 0.05550 0.05764 0.05840 0.06104 0.06329 Eigenvalues --- 0.06464 0.06546 0.06577 0.06813 0.06885 Eigenvalues --- 0.07012 0.07078 0.07134 0.07281 0.07412 Eigenvalues --- 0.07783 0.07840 0.07904 0.08205 0.08871 Eigenvalues --- 0.09048 0.09494 0.09573 0.09827 0.10108 Eigenvalues --- 0.10225 0.10291 0.10611 0.10798 0.10862 Eigenvalues --- 0.11065 0.11515 0.11976 0.13177 0.13892 Eigenvalues --- 0.14296 0.14904 0.15218 0.15489 0.15759 Eigenvalues --- 0.15885 0.15941 0.15981 0.15994 0.16000 Eigenvalues --- 0.16000 0.16005 0.16008 0.16042 0.16055 Eigenvalues --- 0.16141 0.16198 0.16330 0.16454 0.17038 Eigenvalues --- 0.17288 0.17543 0.17884 0.18235 0.18430 Eigenvalues --- 0.18964 0.19489 0.19951 0.20288 0.20339 Eigenvalues --- 0.20897 0.21506 0.21886 0.22561 0.23105 Eigenvalues --- 0.23573 0.24024 0.24632 0.24854 0.25202 Eigenvalues --- 0.25473 0.25795 0.26149 0.26507 0.26645 Eigenvalues --- 0.26720 0.27037 0.27395 0.27900 0.28455 Eigenvalues --- 0.29640 0.30042 0.30756 0.31360 0.31389 Eigenvalues --- 0.31525 0.31627 0.31753 0.31777 0.31814 Eigenvalues --- 0.31817 0.31838 0.31855 0.32061 0.32246 Eigenvalues --- 0.32783 0.33672 0.33762 0.33921 0.33994 Eigenvalues --- 0.34055 0.34126 0.34203 0.34256 0.34371 Eigenvalues --- 0.34408 0.34497 0.35016 0.37384 0.37635 Eigenvalues --- 0.38500 0.39530 0.40886 0.41257 0.41459 Eigenvalues --- 0.41924 0.42445 0.43399 0.43520 0.43687 Eigenvalues --- 0.43809 0.44320 0.44715 0.45111 0.45445 Eigenvalues --- 0.45557 0.45683 0.46757 0.47511 0.54513 Eigenvalues --- 0.54660 0.55574 0.56715 0.57526 0.57710 Eigenvalues --- 0.57813 0.57890 0.58218 0.59014 0.63946 Eigenvalues --- 0.81717 0.98040 0.99716 1.98934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-1.05900648D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 4.07D-04 SmlDif= 1.00D-05 RMS Error= 0.8893458808D-03 NUsed= 4 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.82672 0.31829 -0.17597 0.03096 Iteration 1 RMS(Cart)= 0.02300152 RMS(Int)= 0.00012447 Iteration 2 RMS(Cart)= 0.00019146 RMS(Int)= 0.00001244 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001244 ITry= 1 IFail=0 DXMaxC= 9.64D-02 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52951 -0.00034 0.00004 -0.00009 -0.00005 2.52946 R2 2.60843 0.00022 0.00034 0.00008 0.00042 2.60885 R3 2.85196 -0.00011 0.00008 0.00038 0.00047 2.85243 R4 2.90644 0.00018 0.00024 -0.00028 -0.00004 2.90640 R5 2.06191 -0.00015 0.00034 0.00093 0.00127 2.06318 R6 2.69724 -0.00016 0.00013 -0.00143 -0.00129 2.69595 R7 2.69609 -0.00064 -0.00002 0.00041 0.00040 2.69648 R8 2.90711 0.00000 0.00017 0.00190 0.00206 2.90917 R9 2.07771 -0.00002 0.00013 0.00033 0.00046 2.07817 R10 2.66480 -0.00023 -0.00008 -0.00162 -0.00170 2.66310 R11 2.85285 -0.00005 -0.00018 0.00045 0.00027 2.85313 R12 2.07526 0.00003 0.00006 0.00188 0.00193 2.07719 R13 2.67448 -0.00007 -0.00010 -0.00095 -0.00105 2.67343 R14 2.05310 -0.00008 0.00014 0.00024 0.00039 2.05349 R15 2.72490 -0.00092 -0.00005 -0.00023 -0.00028 2.72463 R16 1.84015 0.00017 -0.00012 -0.00003 -0.00016 1.83999 R17 1.83571 0.00008 -0.00018 -0.00019 -0.00037 1.83534 R18 2.50335 0.00036 0.00036 -0.00091 -0.00054 2.50280 R19 2.30939 0.00042 0.00004 0.00082 0.00086 2.31025 R20 2.73610 0.00029 -0.00018 0.00063 0.00045 2.73655 R21 2.06586 -0.00004 0.00003 -0.00028 -0.00025 2.06561 R22 2.06149 -0.00014 -0.00010 0.00046 0.00037 2.06186 R23 2.05772 0.00001 0.00005 0.00000 0.00005 2.05777 R24 2.89850 -0.00112 0.00052 -0.00216 -0.00164 2.89686 R25 2.07226 0.00001 0.00026 0.00060 0.00087 2.07313 R26 2.70955 -0.00062 0.00030 -0.00216 -0.00187 2.70768 R27 2.88749 -0.00058 -0.00021 0.00236 0.00214 2.88963 R28 2.89105 0.00134 -0.00012 0.00291 0.00280 2.89384 R29 2.07982 -0.00022 0.00014 0.00036 0.00051 2.08033 R30 2.72269 0.00019 0.00010 0.00100 0.00109 2.72378 R31 2.64092 0.00098 -0.00004 0.00009 0.00005 2.64097 R32 2.92476 0.00024 -0.00008 0.00128 0.00120 2.92596 R33 2.07017 -0.00010 0.00004 0.00066 0.00070 2.07087 R34 2.68126 -0.00060 0.00028 -0.00209 -0.00181 2.67945 R35 2.95439 0.00024 -0.00019 0.00094 0.00074 2.95513 R36 2.06485 -0.00008 0.00023 0.00097 0.00121 2.06606 R37 2.67646 -0.00038 -0.00015 -0.00072 -0.00087 2.67559 R38 2.06129 -0.00010 0.00032 0.00069 0.00101 2.06230 R39 2.70322 0.00035 0.00043 0.00039 0.00083 2.70405 R40 1.84976 0.00016 -0.00024 0.00017 -0.00007 1.84969 R41 1.83663 0.00001 -0.00010 -0.00030 -0.00040 1.83623 R42 2.54091 -0.00013 -0.00007 -0.00080 -0.00086 2.54005 R43 2.29371 -0.00014 0.00007 0.00058 0.00065 2.29436 R44 6.92671 0.00037 0.00010 0.02407 0.02416 6.95087 R45 2.75012 -0.00020 0.00014 -0.00026 -0.00012 2.75000 R46 5.51797 0.00072 0.00322 0.03276 0.03599 5.55396 R47 2.05880 0.00001 0.00000 -0.00009 -0.00009 2.05871 R48 2.06110 -0.00003 0.00008 0.00020 0.00027 2.06137 R49 2.06447 0.00001 0.00004 0.00002 0.00007 2.06454 R50 7.27263 0.00009 0.00621 0.03320 0.03941 7.31204 R51 2.94072 -0.00036 0.00008 -0.00010 -0.00002 2.94070 R52 2.06779 -0.00016 0.00044 0.00132 0.00176 2.06954 R53 2.67972 0.00001 -0.00028 0.00059 0.00030 2.68002 R54 2.88676 -0.00012 -0.00045 0.00035 -0.00009 2.88667 R55 2.91947 -0.00023 0.00043 0.00009 0.00052 2.91999 R56 2.07515 -0.00008 0.00014 0.00032 0.00045 2.07560 R57 2.66322 0.00013 0.00003 -0.00060 -0.00057 2.66265 R58 2.66061 0.00010 -0.00004 0.00095 0.00091 2.66153 R59 2.88901 -0.00011 0.00028 0.00068 0.00095 2.88996 R60 2.06991 -0.00008 0.00023 0.00039 0.00061 2.07052 R61 2.70801 -0.00009 -0.00009 0.00016 0.00008 2.70809 R62 2.89827 0.00015 0.00030 -0.00042 -0.00013 2.89814 R63 2.07763 -0.00006 0.00019 0.00051 0.00070 2.07834 R64 2.68988 -0.00039 -0.00003 -0.00069 -0.00072 2.68916 R65 2.06610 -0.00019 0.00027 0.00000 0.00027 2.06637 R66 1.84191 0.00003 -0.00015 0.00004 -0.00011 1.84180 R67 1.83397 0.00007 -0.00016 -0.00016 -0.00032 1.83365 R68 1.83846 0.00014 -0.00015 -0.00015 -0.00030 1.83816 R69 2.53605 0.00012 0.00012 -0.00165 -0.00153 2.53451 R70 2.29408 -0.00025 0.00016 0.00086 0.00105 2.29514 R71 6.57932 -0.00001 -0.00320 0.00847 0.00523 6.58455 R72 2.72327 0.00020 -0.00028 0.00012 -0.00016 2.72311 R73 4.91010 -0.00046 -0.00087 0.00412 0.00329 4.91339 R74 2.06670 0.00012 -0.00003 0.00012 0.00009 2.06679 R75 2.05954 -0.00002 0.00003 -0.00005 -0.00002 2.05952 R76 2.06644 -0.00008 0.00006 0.00021 0.00027 2.06671 A1 2.17229 0.00020 -0.00021 0.00057 0.00035 2.17264 A2 2.13820 0.00013 -0.00111 0.00260 0.00150 2.13969 A3 1.96471 -0.00039 0.00141 -0.00363 -0.00222 1.96249 A4 1.93521 -0.00012 -0.00029 -0.00225 -0.00254 1.93267 A5 1.94469 0.00019 0.00070 -0.00083 -0.00014 1.94456 A6 1.96961 0.00025 0.00051 -0.00265 -0.00213 1.96748 A7 1.85298 0.00033 -0.00050 0.00236 0.00186 1.85485 A8 1.93161 0.00037 -0.00035 0.00163 0.00128 1.93288 A9 1.82342 -0.00106 -0.00012 0.00232 0.00220 1.82562 A10 1.93652 0.00000 -0.00001 0.00228 0.00225 1.93877 A11 1.85046 -0.00023 0.00052 -0.00363 -0.00311 1.84735 A12 1.92045 0.00045 -0.00014 0.00043 0.00030 1.92075 A13 1.88973 0.00031 0.00000 0.00129 0.00129 1.89103 A14 1.99541 -0.00049 0.00000 0.00019 0.00020 1.99561 A15 1.86383 -0.00003 -0.00034 -0.00100 -0.00135 1.86248 A16 1.93071 0.00005 0.00021 -0.00030 -0.00011 1.93060 A17 1.87845 -0.00005 0.00025 0.00036 0.00061 1.87906 A18 1.98340 0.00000 0.00015 -0.00074 -0.00058 1.98282 A19 1.87406 -0.00014 -0.00027 0.00039 0.00012 1.87418 A20 1.97936 0.00012 -0.00021 0.00069 0.00049 1.97986 A21 1.80760 -0.00001 -0.00016 -0.00033 -0.00050 1.80710 A22 2.14009 0.00001 0.00039 0.00003 0.00040 2.14049 A23 2.08599 -0.00007 -0.00007 -0.00098 -0.00104 2.08495 A24 2.05474 0.00004 -0.00031 0.00090 0.00061 2.05534 A25 1.98223 -0.00030 -0.00006 -0.00150 -0.00157 1.98066 A26 2.07418 0.00345 -0.00010 -0.00169 -0.00179 2.07238 A27 1.91830 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-0.00118 0.00178 0.00060 2.93848 D160 0.83923 0.00001 -0.00129 0.00129 0.00001 0.83924 D161 -1.31476 -0.00002 -0.00133 0.00110 -0.00022 -1.31499 D162 0.92637 -0.00009 -0.00057 0.00112 0.00055 0.92691 D163 -1.17228 -0.00003 -0.00068 0.00064 -0.00005 -1.17232 D164 2.95691 -0.00007 -0.00072 0.00045 -0.00028 2.95663 D165 -1.19055 -0.00004 -0.00122 0.00155 0.00032 -1.19023 D166 2.99399 0.00001 -0.00133 0.00106 -0.00027 2.99371 D167 0.83999 -0.00002 -0.00137 0.00087 -0.00050 0.83949 D168 -1.03099 0.00019 0.00033 -0.00101 -0.00068 -1.03167 D169 -3.11381 0.00004 0.00062 -0.00155 -0.00093 -3.11474 D170 1.09112 0.00011 0.00134 -0.00186 -0.00053 1.09059 D171 -0.66013 -0.00011 0.00054 -0.00154 -0.00100 -0.66113 D172 1.49243 -0.00002 0.00070 -0.00122 -0.00051 1.49192 D173 -2.78782 -0.00013 -0.00011 -0.00003 -0.00014 -2.78797 D174 -0.94491 -0.00007 -0.00015 -0.00193 -0.00208 -0.94699 D175 1.10746 0.00006 -0.00041 -0.00236 -0.00278 1.10469 D176 -3.07922 0.00007 -0.00077 -0.00179 -0.00256 -3.08178 D177 1.16266 -0.00013 0.00001 -0.00200 -0.00199 1.16067 D178 -3.06816 0.00001 -0.00025 -0.00243 -0.00268 -3.07084 D179 -0.97165 0.00001 -0.00060 -0.00186 -0.00246 -0.97412 D180 -3.03117 -0.00009 0.00003 -0.00189 -0.00186 -3.03303 D181 -0.97880 0.00005 -0.00023 -0.00232 -0.00255 -0.98135 D182 1.11770 0.00005 -0.00059 -0.00174 -0.00233 1.11537 D183 1.46315 0.00002 -0.00105 0.00115 0.00010 1.46325 D184 -2.73637 -0.00001 -0.00133 0.00036 -0.00097 -2.73734 D185 -0.67507 0.00001 -0.00122 0.00102 -0.00020 -0.67527 D186 -1.05188 0.00020 0.00219 -0.00082 0.00137 -1.05051 D187 0.98975 0.00011 0.00088 0.00049 0.00137 0.99111 D188 3.09428 -0.00007 0.00108 -0.00080 0.00027 3.09455 D189 -3.10907 0.00012 0.00238 -0.00064 0.00174 -3.10733 D190 -1.06744 0.00003 0.00106 0.00067 0.00174 -1.06571 D191 1.03709 -0.00015 0.00126 -0.00062 0.00064 1.03773 D192 1.08825 0.00030 0.00284 -0.00084 0.00200 1.09025 D193 3.12988 0.00020 0.00152 0.00047 0.00200 3.13188 D194 -1.04877 0.00003 0.00172 -0.00082 0.00090 -1.04788 D195 -0.88786 -0.00009 0.00085 -0.00200 -0.00115 -0.88900 D196 -3.02478 -0.00015 0.00050 -0.00254 -0.00203 -3.02681 D197 1.19313 -0.00005 0.00076 -0.00195 -0.00118 1.19195 D198 -0.17668 -0.00018 -0.00448 -0.01074 -0.01521 -0.19189 D199 3.00648 0.00042 0.00027 -0.00019 0.00012 3.00660 D200 -2.66391 -0.00030 0.00073 -0.00657 -0.00590 -2.66981 D201 -1.63778 -0.00002 -0.00121 0.01002 0.00881 -1.62897 D202 -1.96585 0.00005 -0.00137 0.01148 0.01013 -1.95572 D203 -2.27939 0.00001 -0.00078 0.01225 0.01147 -2.26791 D204 0.80005 0.00004 -0.00684 0.00358 -0.00327 0.79677 D205 0.47198 0.00011 -0.00700 0.00504 -0.00195 0.47002 D206 0.15844 0.00007 -0.00641 0.00582 -0.00061 0.15783 D207 1.11338 -0.00002 0.00080 0.00226 0.00306 1.11644 D208 -3.10637 -0.00008 0.00115 0.00117 0.00232 -3.10405 D209 -1.04774 0.00000 0.00079 0.00413 0.00492 -1.04283 Item Value Threshold Converged? Maximum Force 0.003446 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.096449 0.001800 NO RMS Displacement 0.023021 0.001200 NO Predicted change in Energy=-1.649636D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 01:18:13 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.843027 0.009554 1.539159 2 6 0 -3.425774 -1.379126 -0.307006 3 6 0 -4.502296 -0.626481 -1.107048 4 6 0 -4.556923 0.857709 -0.701880 5 6 0 -4.282905 1.016175 0.774373 6 1 0 -5.459826 -1.094697 -0.836322 7 1 0 -3.755517 1.380754 -1.242634 8 1 0 -4.385805 2.008716 1.204609 9 1 0 -3.438113 -2.443715 -0.548874 10 8 0 -3.659646 -1.285419 1.097206 11 8 0 -2.120033 -0.834011 -0.491350 12 8 0 -4.319999 -0.845468 -2.487194 13 1 0 -3.754910 -0.145822 -2.860320 14 8 0 -5.731882 1.519056 -1.130268 15 1 0 -6.498532 1.091580 -0.714600 16 6 0 -3.316446 0.221080 2.937864 17 8 0 -3.795007 -0.487703 3.949156 18 8 0 -2.400518 1.010978 3.115968 19 6 0 -4.944942 -1.350989 3.777562 20 1 0 -5.756677 -0.813258 3.280830 21 1 0 -4.668406 -2.239300 3.207554 22 1 0 -5.243463 -1.624001 4.788555 23 6 0 -0.354027 -0.190564 -1.885715 24 6 0 0.969804 -0.905712 0.051799 25 6 0 0.982822 -2.228085 -0.720348 26 6 0 -0.474457 -2.600759 -1.087553 27 6 0 -1.295331 -1.353993 -1.553566 28 1 0 0.299184 -0.490749 -2.714406 29 1 0 1.366480 -3.009246 -0.054391 30 1 0 -0.409118 -3.307777 -1.918927 31 1 0 -1.916949 -1.591142 -2.418629 32 1 0 0.324069 -1.044427 0.932527 33 8 0 0.433717 0.169613 -0.744324 34 8 0 2.171765 -0.472588 0.618197 35 8 0 1.746237 -2.139534 -1.911903 36 1 0 2.665548 -2.377466 -1.674555 37 8 0 -1.122517 -3.279889 -0.027616 38 1 0 -1.394110 -2.618751 0.630655 39 6 0 -1.176088 1.008027 -2.360919 40 8 0 -0.904622 2.160917 -1.725426 41 8 0 -1.992519 0.907981 -3.253958 42 6 0 -1.560048 3.342011 -2.266854 43 1 0 -1.089827 4.184502 -1.760945 44 1 0 -1.399594 3.395210 -3.344507 45 1 0 -2.632787 3.309177 -2.062591 46 6 0 3.740996 1.347045 0.308307 47 6 0 5.238905 0.404131 1.874286 48 6 0 4.932962 -1.025043 1.372809 49 6 0 4.443867 -0.987447 -0.075686 50 6 0 3.250318 -0.034351 -0.213794 51 1 0 4.601448 1.655019 -0.295133 52 1 0 4.159145 -1.481746 1.999808 53 1 0 5.258342 -0.594721 -0.701765 54 1 0 2.929539 0.030329 -1.257157 55 1 0 5.390488 0.414878 2.962082 56 8 0 4.130019 1.248740 1.668566 57 8 0 6.361158 0.924183 1.200685 58 1 0 6.985858 0.184422 1.089235 59 8 0 6.125396 -1.819594 1.351722 60 1 0 6.281616 -2.186170 2.236452 61 8 0 4.084795 -2.290657 -0.520398 62 1 0 4.834646 -2.875174 -0.314898 63 6 0 2.631381 2.394193 0.232934 64 8 0 2.504003 3.114680 -0.891125 65 8 0 1.824420 2.557693 1.125780 66 6 0 3.492717 3.116763 -1.939427 67 1 0 3.594978 2.130074 -2.400039 68 1 0 3.115471 3.820805 -2.680902 69 1 0 4.458575 3.466184 -1.563791 70 19 0 -0.673627 1.839147 1.186788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1407547 0.0579506 0.0563163 Leave Link 202 at Fri Oct 17 01:18:13 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5997.8996202995 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 01:18:13 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= 668 RedAO= T EigKep= 1.10D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 648 648 649 649 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 01:18:15 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 01:18:15 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.000299 -0.006833 0.002509 Rot= 1.000000 -0.000459 -0.000063 -0.000146 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81348387107 Leave Link 401 at Fri Oct 17 01:18:27 2014, MaxMem= 1048576000 cpu: 96.7 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99511119729 DIIS: error= 5.94D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99511119729 IErMin= 1 ErrMin= 5.94D-04 ErrMax= 5.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-03 BMatP= 1.24D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.94D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.899 Goal= None Shift= 0.000 RMSDP=9.45D-05 MaxDP=6.53D-03 OVMax= 7.13D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.45D-05 CP: 1.00D+00 E= -2771.99734618657 Delta-E= -0.002234989282 Rises=F Damp=F DIIS: error= 9.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99734618657 IErMin= 2 ErrMin= 9.71D-05 ErrMax= 9.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-05 BMatP= 1.24D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-01 0.104D+01 Coeff: -0.362D-01 0.104D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.39D-05 MaxDP=1.54D-03 DE=-2.23D-03 OVMax= 2.04D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 1.04D+00 E= -2771.99731844682 Delta-E= 0.000027739747 Rises=F Damp=F DIIS: error= 2.33D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99734618657 IErMin= 2 ErrMin= 9.71D-05 ErrMax= 2.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-05 BMatP= 3.60D-05 IDIUse=3 WtCom= 3.96D-01 WtEn= 6.04D-01 Coeff-Com: -0.463D-01 0.668D+00 0.379D+00 Coeff-En: 0.000D+00 0.635D+00 0.365D+00 Coeff: -0.184D-01 0.648D+00 0.371D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=1.26D-03 DE= 2.77D-05 OVMax= 1.66D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.15D-06 CP: 1.00D+00 1.06D+00 4.77D-01 E= -2771.99738675005 Delta-E= -0.000068303230 Rises=F Damp=F DIIS: error= 5.61D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99738675005 IErMin= 4 ErrMin= 5.61D-05 ErrMax= 5.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-06 BMatP= 3.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-01 0.256D+00 0.214D+00 0.551D+00 Coeff: -0.221D-01 0.256D+00 0.214D+00 0.551D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.47D-06 MaxDP=2.78D-04 DE=-6.83D-05 OVMax= 3.89D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.56D-06 CP: 1.00D+00 1.07D+00 4.82D-01 6.34D-01 E= -2771.99738952646 Delta-E= -0.000002776407 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99738952646 IErMin= 5 ErrMin= 1.61D-05 ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-07 BMatP= 4.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-02 0.668D-01 0.779D-01 0.330D+00 0.532D+00 Coeff: -0.693D-02 0.668D-01 0.779D-01 0.330D+00 0.532D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=7.58D-05 DE=-2.78D-06 OVMax= 1.02D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.77D-07 CP: 1.00D+00 1.07D+00 4.96D-01 7.22D-01 6.85D-01 E= -2771.99738998770 Delta-E= -0.000000461239 Rises=F Damp=F DIIS: error= 3.54D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99738998770 IErMin= 6 ErrMin= 3.54D-06 ErrMax= 3.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-08 BMatP= 5.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.579D-02 0.167D-01 0.106D+00 0.259D+00 0.613D+00 Coeff: -0.112D-02 0.579D-02 0.167D-01 0.106D+00 0.259D+00 0.613D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=2.56D-05 DE=-4.61D-07 OVMax= 2.37D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.24D-07 CP: 1.00D+00 1.07D+00 4.99D-01 7.32D-01 7.21D-01 CP: 7.21D-01 E= -2771.99739001091 Delta-E= -0.000000023214 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99739001091 IErMin= 7 ErrMin= 1.69D-06 ErrMax= 1.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-09 BMatP= 3.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-03-0.578D-02-0.808D-03 0.158D-01 0.752D-01 0.339D+00 Coeff-Com: 0.577D+00 Coeff: 0.275D-03-0.578D-02-0.808D-03 0.158D-01 0.752D-01 0.339D+00 Coeff: 0.577D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=9.38D-06 DE=-2.32D-08 OVMax= 9.32D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.63D-08 CP: 1.00D+00 1.07D+00 4.99D-01 7.34D-01 7.33D-01 CP: 7.65D-01 6.47D-01 E= -2771.99739001462 Delta-E= -0.000000003707 Rises=F Damp=F DIIS: error= 4.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99739001462 IErMin= 8 ErrMin= 4.30D-07 ErrMax= 4.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-10 BMatP= 5.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.372D-02-0.166D-02 0.103D-02 0.228D-01 0.144D+00 Coeff-Com: 0.325D+00 0.512D+00 Coeff: 0.233D-03-0.372D-02-0.166D-02 0.103D-02 0.228D-01 0.144D+00 Coeff: 0.325D+00 0.512D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.09D-08 MaxDP=3.52D-06 DE=-3.71D-09 OVMax= 5.68D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.93D-08 CP: 1.00D+00 1.07D+00 4.99D-01 7.34D-01 7.33D-01 CP: 7.74D-01 6.91D-01 6.62D-01 E= -2771.99739001520 Delta-E= -0.000000000578 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99739001520 IErMin= 9 ErrMin= 2.36D-07 ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-11 BMatP= 5.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.143D-02-0.866D-03-0.166D-02 0.285D-02 0.383D-01 Coeff-Com: 0.114D+00 0.316D+00 0.533D+00 Coeff: 0.102D-03-0.143D-02-0.866D-03-0.166D-02 0.285D-02 0.383D-01 Coeff: 0.114D+00 0.316D+00 0.533D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=1.24D-06 DE=-5.78D-10 OVMax= 2.07D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 1.07D+00 4.99D-01 7.34D-01 7.34D-01 CP: 7.78D-01 6.98D-01 7.12D-01 6.98D-01 E= -2771.99739001540 Delta-E= -0.000000000204 Rises=F Damp=F DIIS: error= 8.09D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99739001540 IErMin=10 ErrMin= 8.09D-08 ErrMax= 8.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 8.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-04-0.234D-03-0.224D-03-0.110D-02-0.188D-02-0.232D-03 Coeff-Com: 0.145D-01 0.104D+00 0.314D+00 0.571D+00 Coeff: 0.218D-04-0.234D-03-0.224D-03-0.110D-02-0.188D-02-0.232D-03 Coeff: 0.145D-01 0.104D+00 0.314D+00 0.571D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.02D-09 MaxDP=4.56D-07 DE=-2.04D-10 OVMax= 7.38D-07 SCF Done: E(RB3LYP) = -2771.99739002 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0072 KE= 2.752213267200D+03 PE=-1.847460983933D+04 EE= 6.952499561812D+03 Leave Link 502 at Fri Oct 17 01:21:21 2014, MaxMem= 1048576000 cpu: 1384.5 (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 Fri Oct 17 01:21:22 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 17 01:21:22 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 Fri Oct 17 01:22:16 2014, MaxMem= 1048576000 cpu: 437.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.22539001D-01 4.09821536D-01 6.39486322D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000499884 0.001328577 0.000216752 2 6 0.000003978 -0.000450726 -0.000582796 3 6 0.000011796 -0.000352995 0.000362064 4 6 0.000799796 -0.000125124 -0.000600079 5 6 -0.000168331 -0.000159520 0.000225922 6 1 0.000070875 0.000198266 -0.000259545 7 1 -0.000636214 -0.000278583 0.000318184 8 1 -0.000058125 -0.000151088 -0.000019646 9 1 0.000313903 0.000438554 0.000360227 10 8 0.000131661 0.000489095 0.000031421 11 8 0.000562742 -0.000682707 0.000365547 12 8 -0.001043630 0.000054739 -0.000034395 13 1 0.000484666 0.000197153 -0.000315187 14 8 0.000013078 0.000207298 0.000067035 15 1 -0.000233319 -0.000103149 0.000055193 16 6 0.001607180 -0.001778040 -0.000710857 17 8 -0.000088929 0.000437220 0.000009301 18 8 -0.000990597 0.000349189 0.000401070 19 6 -0.000168003 -0.000210121 0.000276683 20 1 -0.000066244 -0.000117860 -0.000011409 21 1 -0.000084540 0.000132765 0.000228165 22 1 -0.000104755 0.000051632 -0.000036248 23 6 0.000015673 -0.000184619 -0.000438560 24 6 -0.000745627 0.000089491 0.000242139 25 6 0.000360670 0.000396734 -0.000302908 26 6 0.000243603 -0.000176074 -0.000312233 27 6 -0.000813974 0.000329180 -0.000271393 28 1 0.000014195 0.000215518 0.000068734 29 1 -0.000011328 0.000297405 -0.000024594 30 1 -0.000069263 0.000078733 0.000583642 31 1 0.000339871 0.000043931 0.000294679 32 1 0.000116501 0.000088445 -0.000245643 33 8 -0.000265692 0.000203622 -0.000356831 34 8 0.000681112 0.000183801 0.000273467 35 8 -0.000740092 -0.000209738 0.000005774 36 1 0.000312523 0.000643712 0.000012409 37 8 -0.000300930 -0.000147972 -0.000404959 38 1 -0.000132195 0.000177289 0.000132222 39 6 0.001418753 -0.000332880 -0.000089534 40 8 -0.000219988 -0.000334062 -0.000691348 41 8 -0.000064933 0.000097188 0.000516373 42 6 0.000276352 -0.000066562 -0.000173659 43 1 -0.000094746 0.000059987 -0.000007974 44 1 0.000086204 0.000032115 0.000122617 45 1 0.000042889 0.000034100 0.000014404 46 6 0.000287127 -0.000002156 -0.000209271 47 6 0.000075599 -0.000669227 0.000190523 48 6 0.000181846 -0.000005306 -0.000220164 49 6 0.000209514 0.000174919 0.000003807 50 6 -0.000349755 -0.000060886 -0.000031785 51 1 -0.000539338 -0.000379821 0.000558383 52 1 0.000154503 0.000205748 -0.000195013 53 1 -0.000111959 -0.000299365 0.000166178 54 1 0.000241812 -0.000124848 0.000140847 55 1 -0.000132296 0.000025053 -0.000235168 56 8 0.000110143 0.000543024 -0.000048430 57 8 -0.000341205 -0.000057293 -0.000043207 58 1 0.000090674 -0.000017268 0.000094865 59 8 -0.000131289 0.000236498 -0.000176398 60 1 0.000055891 -0.000128571 0.000188771 61 8 0.000133051 0.000052423 0.000228707 62 1 0.000184619 -0.000203502 0.000033941 63 6 -0.000520553 -0.000995861 0.001019701 64 8 -0.000675190 0.000397703 -0.000259625 65 8 0.000265352 -0.000286554 -0.001178142 66 6 0.000292226 0.000382966 -0.000086601 67 1 -0.000087397 -0.000097758 0.000026807 68 1 0.000190444 0.000096886 0.000042098 69 1 -0.000129341 0.000124458 -0.000453249 70 19 0.000238838 0.000094814 0.001148199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001778040 RMS 0.000400036 Leave Link 716 at Fri Oct 17 01:22:16 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001681807 RMS 0.000344631 Search for a local minimum. Step number 19 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34463D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 DE= -1.04D-04 DEPred=-1.65D-04 R= 6.33D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.5205D+00 3.7732D-01 Trust test= 6.33D-01 RLast= 1.26D-01 DXMaxT set to 9.04D-01 ITU= 1 1 1 0 1 0 1 0 -1 0 0 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00184 0.00355 0.00477 0.00504 0.00574 Eigenvalues --- 0.00614 0.00676 0.00736 0.00880 0.01081 Eigenvalues --- 0.01117 0.01241 0.01381 0.01388 0.01456 Eigenvalues --- 0.01509 0.01526 0.01540 0.01565 0.01609 Eigenvalues --- 0.01661 0.01700 0.01749 0.01806 0.01914 Eigenvalues --- 0.02031 0.02117 0.02187 0.02238 0.02326 Eigenvalues --- 0.02524 0.02574 0.02892 0.03047 0.03216 Eigenvalues --- 0.03322 0.03542 0.03666 0.03835 0.03901 Eigenvalues --- 0.03936 0.04201 0.04394 0.04555 0.04632 Eigenvalues --- 0.04717 0.04802 0.04902 0.04936 0.05019 Eigenvalues --- 0.05115 0.05174 0.05281 0.05424 0.05446 Eigenvalues --- 0.05567 0.05765 0.05856 0.06172 0.06330 Eigenvalues --- 0.06438 0.06573 0.06576 0.06854 0.06954 Eigenvalues --- 0.07043 0.07052 0.07243 0.07295 0.07315 Eigenvalues --- 0.07781 0.07850 0.07907 0.08190 0.08962 Eigenvalues --- 0.09036 0.09480 0.09524 0.09733 0.10129 Eigenvalues --- 0.10292 0.10456 0.10610 0.10816 0.10861 Eigenvalues --- 0.11052 0.11455 0.11989 0.13162 0.13821 Eigenvalues --- 0.14245 0.14908 0.15202 0.15488 0.15762 Eigenvalues --- 0.15903 0.15938 0.15973 0.15997 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16051 0.16055 Eigenvalues --- 0.16144 0.16206 0.16325 0.16423 0.17014 Eigenvalues --- 0.17334 0.17735 0.18054 0.18338 0.18846 Eigenvalues --- 0.19105 0.19673 0.19999 0.20228 0.20781 Eigenvalues --- 0.20973 0.21329 0.22373 0.22556 0.23202 Eigenvalues --- 0.23726 0.24225 0.24587 0.24854 0.25180 Eigenvalues --- 0.25475 0.25896 0.26219 0.26615 0.26659 Eigenvalues --- 0.27035 0.27119 0.27789 0.28024 0.29320 Eigenvalues --- 0.29952 0.30737 0.30882 0.31360 0.31404 Eigenvalues --- 0.31539 0.31658 0.31747 0.31778 0.31807 Eigenvalues --- 0.31833 0.31853 0.31982 0.32076 0.32247 Eigenvalues --- 0.32748 0.33664 0.33820 0.33991 0.34045 Eigenvalues --- 0.34062 0.34201 0.34229 0.34283 0.34404 Eigenvalues --- 0.34493 0.34713 0.36048 0.37456 0.38451 Eigenvalues --- 0.39398 0.39655 0.40880 0.41256 0.41884 Eigenvalues --- 0.42319 0.42784 0.43414 0.43523 0.43714 Eigenvalues --- 0.43806 0.44345 0.44994 0.45118 0.45473 Eigenvalues --- 0.45578 0.45859 0.47130 0.47603 0.54518 Eigenvalues --- 0.54772 0.55566 0.56717 0.57529 0.57719 Eigenvalues --- 0.57811 0.58024 0.58218 0.62711 0.63593 Eigenvalues --- 0.82211 0.98148 0.99855 2.11647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-7.52304163D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.07D-04 SmlDif= 1.00D-05 RMS Error= 0.6486252522D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.80271 0.34339 -0.06502 0.02910 -0.11018 Iteration 1 RMS(Cart)= 0.01426639 RMS(Int)= 0.00005692 Iteration 2 RMS(Cart)= 0.00009360 RMS(Int)= 0.00002371 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002371 ITry= 1 IFail=0 DXMaxC= 6.43D-02 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52946 -0.00029 0.00012 -0.00069 -0.00056 2.52890 R2 2.60885 -0.00014 0.00025 -0.00002 0.00023 2.60908 R3 2.85243 0.00004 -0.00011 -0.00025 -0.00036 2.85206 R4 2.90640 0.00058 -0.00012 0.00204 0.00192 2.90832 R5 2.06318 -0.00051 0.00016 -0.00075 -0.00059 2.06259 R6 2.69595 0.00029 0.00005 -0.00071 -0.00065 2.69530 R7 2.69648 0.00057 0.00005 0.00080 0.00085 2.69734 R8 2.90917 -0.00005 0.00003 0.00059 0.00062 2.90979 R9 2.07817 -0.00021 -0.00007 -0.00043 -0.00050 2.07767 R10 2.66310 0.00023 -0.00002 -0.00023 -0.00025 2.66285 R11 2.85313 0.00033 -0.00012 0.00042 0.00029 2.85342 R12 2.07719 -0.00075 -0.00009 -0.00072 -0.00080 2.07639 R13 2.67343 0.00019 0.00003 -0.00011 -0.00009 2.67334 R14 2.05349 -0.00014 0.00003 -0.00026 -0.00023 2.05326 R15 2.72463 0.00018 -0.00004 -0.00010 -0.00013 2.72449 R16 1.83999 0.00054 0.00006 0.00077 0.00083 1.84082 R17 1.83534 0.00025 -0.00005 0.00032 0.00027 1.83561 R18 2.50280 0.00038 0.00012 -0.00033 -0.00021 2.50259 R19 2.31025 -0.00046 -0.00002 0.00010 0.00008 2.31033 R20 2.73655 0.00036 -0.00018 0.00088 0.00070 2.73725 R21 2.06561 0.00000 0.00004 -0.00020 -0.00016 2.06545 R22 2.06186 -0.00025 -0.00007 -0.00008 -0.00014 2.06172 R23 2.05777 -0.00002 0.00002 -0.00008 -0.00006 2.05771 R24 2.89686 0.00055 0.00033 -0.00099 -0.00065 2.89621 R25 2.07313 -0.00010 0.00002 0.00001 0.00003 2.07315 R26 2.70768 -0.00019 0.00034 -0.00109 -0.00073 2.70695 R27 2.88963 -0.00119 0.00013 -0.00171 -0.00157 2.88806 R28 2.89384 -0.00071 -0.00110 0.00024 -0.00086 2.89298 R29 2.08033 -0.00028 0.00004 -0.00060 -0.00057 2.07976 R30 2.72378 -0.00016 0.00022 0.00012 0.00038 2.72416 R31 2.64097 0.00043 -0.00057 0.00097 0.00039 2.64135 R32 2.92596 0.00003 -0.00019 0.00014 -0.00007 2.92589 R33 2.07087 -0.00023 -0.00009 -0.00036 -0.00044 2.07043 R34 2.67945 -0.00022 0.00049 -0.00139 -0.00091 2.67854 R35 2.95513 -0.00032 0.00003 -0.00047 -0.00045 2.95468 R36 2.06606 -0.00050 0.00005 -0.00067 -0.00062 2.06544 R37 2.67559 -0.00002 0.00012 -0.00030 -0.00018 2.67541 R38 2.06230 -0.00044 0.00007 -0.00091 -0.00084 2.06146 R39 2.70405 -0.00036 0.00016 0.00000 0.00013 2.70418 R40 1.84969 0.00014 -0.00016 0.00042 0.00026 1.84995 R41 1.83623 0.00025 0.00006 0.00024 0.00030 1.83654 R42 2.54005 -0.00052 -0.00037 -0.00132 -0.00167 2.53838 R43 2.29436 -0.00034 0.00017 0.00014 0.00030 2.29466 R44 6.95087 0.00018 0.00409 0.01749 0.02155 6.97242 R45 2.75000 -0.00009 0.00031 -0.00040 -0.00010 2.74990 R46 5.55396 0.00035 0.00929 0.02208 0.03138 5.58533 R47 2.05871 0.00000 -0.00005 -0.00012 -0.00017 2.05854 R48 2.06137 -0.00011 0.00003 -0.00014 -0.00011 2.06126 R49 2.06454 -0.00004 -0.00004 -0.00006 -0.00010 2.06443 R50 7.31204 0.00007 0.01284 0.02153 0.03437 7.34642 R51 2.94070 -0.00052 0.00056 -0.00107 -0.00053 2.94017 R52 2.06954 -0.00084 0.00010 -0.00070 -0.00060 2.06894 R53 2.68002 -0.00011 -0.00062 0.00035 -0.00027 2.67975 R54 2.88667 -0.00001 -0.00007 -0.00072 -0.00080 2.88588 R55 2.91999 -0.00039 0.00030 -0.00140 -0.00109 2.91889 R56 2.07560 -0.00025 0.00004 -0.00052 -0.00048 2.07512 R57 2.66265 0.00015 0.00000 -0.00011 -0.00010 2.66254 R58 2.66153 -0.00025 -0.00017 0.00024 0.00007 2.66160 R59 2.88996 -0.00032 0.00017 -0.00093 -0.00075 2.88921 R60 2.07052 -0.00031 0.00006 -0.00056 -0.00050 2.07002 R61 2.70809 -0.00012 0.00001 -0.00001 0.00000 2.70808 R62 2.89814 0.00055 -0.00021 0.00045 0.00024 2.89839 R63 2.07834 -0.00028 0.00005 -0.00052 -0.00047 2.07786 R64 2.68916 -0.00002 0.00019 -0.00040 -0.00021 2.68895 R65 2.06637 -0.00021 0.00010 -0.00063 -0.00053 2.06584 R66 1.84180 0.00006 -0.00003 0.00021 0.00018 1.84198 R67 1.83365 0.00023 -0.00001 0.00031 0.00030 1.83394 R68 1.83816 0.00027 -0.00003 0.00037 0.00033 1.83849 R69 2.53451 0.00115 0.00025 -0.00061 -0.00036 2.53416 R70 2.29514 -0.00086 0.00001 -0.00024 -0.00015 2.29498 R71 6.58455 -0.00037 -0.00856 0.00298 -0.00567 6.57888 R72 2.72311 0.00053 -0.00009 0.00054 0.00045 2.72356 R73 4.91339 -0.00005 0.00120 -0.00125 0.00006 4.91345 R74 2.06679 0.00007 -0.00017 0.00023 0.00005 2.06684 R75 2.05952 -0.00003 0.00001 -0.00012 -0.00011 2.05941 R76 2.06671 -0.00023 0.00005 -0.00017 -0.00012 2.06659 A1 2.17264 -0.00040 -0.00020 -0.00004 -0.00025 2.17239 A2 2.13969 0.00070 -0.00113 0.00207 0.00094 2.14064 A3 1.96249 -0.00028 0.00126 -0.00226 -0.00100 1.96149 A4 1.93267 0.00022 -0.00015 -0.00047 -0.00062 1.93205 A5 1.94456 -0.00067 0.00066 -0.00123 -0.00058 1.94398 A6 1.96748 0.00113 0.00016 0.00490 0.00506 1.97253 A7 1.85485 0.00003 -0.00014 -0.00066 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2.40620 -0.00003 -0.00262 -0.01189 -0.01451 2.39169 D106 2.50775 -0.00057 -0.00257 -0.01183 -0.01439 2.49336 D107 -1.77262 0.00041 -0.00317 -0.01065 -0.01381 -1.78643 D108 0.36401 -0.00001 -0.00260 -0.01174 -0.01433 0.34968 D109 0.46179 -0.00030 -0.00380 -0.01196 -0.01576 0.44603 D110 2.46461 0.00068 -0.00441 -0.01077 -0.01518 2.44943 D111 -1.68195 0.00027 -0.00383 -0.01186 -0.01570 -1.69764 D112 1.37133 0.00000 0.01218 0.00334 0.01550 1.38683 D113 -0.82617 0.00004 0.01313 0.00416 0.01731 -0.80886 D114 -2.89359 0.00008 0.01263 0.00418 0.01681 -2.87678 D115 2.26404 -0.00042 0.00265 -0.00438 -0.00174 2.26230 D116 -2.00271 -0.00047 0.00308 -0.00303 0.00004 -2.00267 D117 0.13492 -0.00028 0.00267 -0.00314 -0.00047 0.13445 D118 3.02090 -0.00011 -0.00275 0.00170 -0.00102 3.01988 D119 -0.10563 -0.00018 0.00117 -0.00631 -0.00512 -0.11075 D120 2.79183 -0.00004 -0.00262 0.00053 -0.00205 2.78978 D121 1.23745 0.00027 -0.00104 0.00371 0.00266 1.24011 D122 1.29933 0.00014 0.00187 0.00101 0.00298 1.30231 D123 -1.21331 -0.00009 -0.00234 -0.00953 -0.01187 -1.22518 D124 -2.76769 0.00022 -0.00077 -0.00635 -0.00715 -2.77484 D125 -2.70581 0.00009 0.00214 -0.00905 -0.00684 -2.71265 D126 -2.96357 0.00008 -0.00083 -0.00324 -0.00406 -2.96764 D127 -0.87865 0.00012 -0.00128 -0.00253 -0.00378 -0.88243 D128 1.22721 0.00005 -0.00129 -0.00294 -0.00420 1.22300 D129 -2.64478 0.00000 -0.00028 -0.00240 -0.00272 -2.64749 D130 -1.11953 0.00002 0.00080 -0.00225 -0.00145 -1.12098 D131 -0.90892 -0.00017 0.00386 -0.00493 -0.00105 -0.90997 D132 -0.71093 -0.00001 0.00056 -0.00447 -0.00395 -0.71488 D133 0.81431 0.00001 0.00164 -0.00433 -0.00268 0.81163 D134 1.02492 -0.00018 0.00470 -0.00700 -0.00228 1.02264 D135 1.70045 0.00005 -0.00044 -0.00191 -0.00238 1.69807 D136 -3.05749 0.00007 0.00064 -0.00176 -0.00111 -3.05860 D137 -2.84688 -0.00012 0.00371 -0.00443 -0.00071 -2.84759 D138 3.08821 0.00011 0.00033 0.00722 0.00757 3.09577 D139 1.02575 -0.00008 0.00049 0.00525 0.00575 1.03150 D140 -1.07133 -0.00008 -0.00031 0.00661 0.00630 -1.06503 D141 0.99984 0.00016 0.00010 0.00587 0.00598 1.00582 D142 -1.06262 -0.00002 0.00026 0.00390 0.00416 -1.05846 D143 3.12349 -0.00002 -0.00054 0.00526 0.00471 3.12820 D144 -1.07217 0.00040 -0.00024 0.00833 0.00810 -1.06407 D145 -3.13462 0.00022 -0.00008 0.00636 0.00628 -3.12834 D146 1.05148 0.00022 -0.00088 0.00771 0.00683 1.05831 D147 1.12281 -0.00004 0.00015 -0.00214 -0.00199 1.12082 D148 -0.95275 -0.00001 -0.00034 -0.00315 -0.00349 -0.95624 D149 -3.04437 -0.00027 -0.00121 -0.00258 -0.00381 -3.04818 D150 -1.56107 -0.00003 0.00888 -0.00345 0.00546 -1.55561 D151 1.52130 -0.00021 0.01049 -0.01018 0.00028 1.52158 D152 0.76474 0.00002 0.00374 -0.00712 -0.00335 0.76140 D153 0.53796 0.00005 0.00847 -0.00264 0.00586 0.54382 D154 -2.66286 -0.00013 0.01008 -0.00937 0.00068 -2.66218 D155 2.86377 0.00011 0.00334 -0.00631 -0.00295 2.86083 D156 2.61707 0.00004 0.00934 -0.00321 0.00617 2.62324 D157 -0.58374 -0.00015 0.01095 -0.00994 0.00098 -0.58276 D158 -1.34030 0.00009 0.00420 -0.00688 -0.00264 -1.34295 D159 2.93848 -0.00004 0.00025 0.00004 0.00030 2.93877 D160 0.83924 0.00001 0.00016 0.00049 0.00065 0.83989 D161 -1.31499 -0.00001 0.00025 -0.00031 -0.00006 -1.31505 D162 0.92691 -0.00004 0.00044 0.00008 0.00052 0.92743 D163 -1.17232 0.00002 0.00035 0.00052 0.00087 -1.17145 D164 2.95663 -0.00001 0.00044 -0.00028 0.00016 2.95680 D165 -1.19023 0.00001 0.00028 -0.00048 -0.00020 -1.19043 D166 2.99371 0.00007 0.00019 -0.00003 0.00015 2.99387 D167 0.83949 0.00004 0.00028 -0.00083 -0.00055 0.83893 D168 -1.03167 0.00014 -0.00086 0.00034 -0.00052 -1.03219 D169 -3.11474 0.00005 -0.00060 0.00000 -0.00059 -3.11533 D170 1.09059 0.00007 -0.00058 0.00008 -0.00050 1.09010 D171 -0.66113 -0.00006 0.00175 -0.00350 -0.00175 -0.66288 D172 1.49192 -0.00001 0.00168 -0.00360 -0.00193 1.48999 D173 -2.78797 -0.00014 0.00164 -0.00355 -0.00191 -2.78988 D174 -0.94699 0.00017 0.00065 0.00036 0.00101 -0.94598 D175 1.10469 0.00015 0.00031 0.00114 0.00145 1.10614 D176 -3.08178 -0.00008 0.00046 -0.00001 0.00045 -3.08133 D177 1.16067 0.00009 0.00086 -0.00026 0.00060 1.16127 D178 -3.07084 0.00007 0.00052 0.00052 0.00104 -3.06980 D179 -0.97412 -0.00016 0.00067 -0.00063 0.00004 -0.97408 D180 -3.03303 0.00013 0.00059 0.00034 0.00093 -3.03210 D181 -0.98135 0.00011 0.00025 0.00112 0.00137 -0.97998 D182 1.11537 -0.00012 0.00040 -0.00003 0.00037 1.11574 D183 1.46325 -0.00004 -0.00183 0.00161 -0.00021 1.46304 D184 -2.73734 0.00006 -0.00170 0.00129 -0.00041 -2.73775 D185 -0.67527 0.00002 -0.00191 0.00140 -0.00051 -0.67578 D186 -1.05051 0.00020 -0.00035 -0.00353 -0.00388 -1.05439 D187 0.99111 -0.00010 -0.00084 -0.00216 -0.00301 0.98811 D188 3.09455 -0.00002 0.00031 -0.00378 -0.00347 3.09108 D189 -3.10733 0.00019 -0.00013 -0.00373 -0.00386 -3.11119 D190 -1.06571 -0.00012 -0.00063 -0.00236 -0.00299 -1.06869 D191 1.03773 -0.00003 0.00053 -0.00397 -0.00345 1.03428 D192 1.09025 0.00003 -0.00035 -0.00339 -0.00373 1.08652 D193 3.13188 -0.00027 -0.00084 -0.00201 -0.00286 3.12902 D194 -1.04788 -0.00018 0.00031 -0.00363 -0.00332 -1.05119 D195 -0.88900 0.00005 0.00242 -0.00150 0.00092 -0.88808 D196 -3.02681 0.00007 0.00260 -0.00297 -0.00037 -3.02718 D197 1.19195 -0.00013 0.00254 -0.00293 -0.00040 1.19155 D198 -0.19189 -0.00004 -0.00481 -0.00549 -0.01024 -0.20214 D199 3.00660 0.00013 -0.00636 0.00108 -0.00519 3.00141 D200 -2.66981 -0.00026 -0.00082 -0.00477 -0.00574 -2.67554 D201 -1.62897 -0.00042 -0.00465 0.00164 -0.00304 -1.63202 D202 -1.95572 -0.00033 -0.00468 0.00247 -0.00220 -1.95793 D203 -2.26791 -0.00039 -0.00382 0.00317 -0.00068 -2.26860 D204 0.79677 0.00019 -0.00878 -0.00020 -0.00892 0.78785 D205 0.47002 0.00028 -0.00881 0.00063 -0.00808 0.46195 D206 0.15783 0.00022 -0.00794 0.00133 -0.00656 0.15127 D207 1.11644 0.00007 0.00176 0.00150 0.00326 1.11970 D208 -3.10405 0.00000 0.00204 0.00082 0.00286 -3.10118 D209 -1.04283 -0.00016 0.00157 0.00207 0.00364 -1.03919 Item Value Threshold Converged? Maximum Force 0.001682 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.064304 0.001800 NO RMS Displacement 0.014267 0.001200 NO Predicted change in Energy=-8.871786D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 01:22:17 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.857919 0.007126 1.531217 2 6 0 -3.432525 -1.373265 -0.319994 3 6 0 -4.511559 -0.621280 -1.119228 4 6 0 -4.581785 0.860057 -0.704890 5 6 0 -4.305247 1.013936 0.771537 6 1 0 -5.465498 -1.098626 -0.852886 7 1 0 -3.788877 1.395661 -1.245014 8 1 0 -4.412052 2.003885 1.206466 9 1 0 -3.442096 -2.436859 -0.564935 10 8 0 -3.669325 -1.285333 1.083751 11 8 0 -2.125359 -0.827932 -0.496949 12 8 0 -4.330851 -0.828971 -2.501191 13 1 0 -3.753074 -0.134902 -2.866362 14 8 0 -5.765910 1.509892 -1.125427 15 1 0 -6.526410 1.070799 -0.710239 16 6 0 -3.324674 0.215457 2.927667 17 8 0 -3.797378 -0.493958 3.941124 18 8 0 -2.414586 1.012666 3.103424 19 6 0 -4.943791 -1.363757 3.775858 20 1 0 -5.753573 -0.838099 3.263448 21 1 0 -4.659531 -2.260751 3.223670 22 1 0 -5.249446 -1.620455 4.788955 23 6 0 -0.347673 -0.187536 -1.878661 24 6 0 0.973401 -0.901433 0.060444 25 6 0 0.985066 -2.221900 -0.714082 26 6 0 -0.474178 -2.594553 -1.073258 27 6 0 -1.291211 -1.349886 -1.550690 28 1 0 0.306894 -0.486855 -2.706612 29 1 0 1.372350 -3.003602 -0.051253 30 1 0 -0.413571 -3.310410 -1.896960 31 1 0 -1.904218 -1.590965 -2.420238 32 1 0 0.327691 -1.041093 0.940667 33 8 0 0.437297 0.173765 -0.736201 34 8 0 2.176876 -0.470174 0.625554 35 8 0 1.740779 -2.129357 -1.909666 36 1 0 2.664259 -2.355732 -1.676677 37 8 0 -1.121733 -3.258422 -0.003519 38 1 0 -1.402128 -2.586471 0.640188 39 6 0 -1.167342 1.011120 -2.355158 40 8 0 -0.892316 2.163535 -1.722209 41 8 0 -1.987921 0.909643 -3.244445 42 6 0 -1.543738 3.346390 -2.264490 43 1 0 -1.073221 4.187444 -1.756662 44 1 0 -1.380089 3.399414 -3.341612 45 1 0 -2.617094 3.315727 -2.063454 46 6 0 3.749123 1.344412 0.304879 47 6 0 5.255666 0.406100 1.866189 48 6 0 4.944453 -1.024625 1.374254 49 6 0 4.447358 -0.993681 -0.071251 50 6 0 3.255472 -0.038372 -0.209856 51 1 0 4.604514 1.651794 -0.305440 52 1 0 4.173318 -1.476150 2.007807 53 1 0 5.259741 -0.607157 -0.703439 54 1 0 2.932856 0.022663 -1.252578 55 1 0 5.413741 0.422545 2.952732 56 8 0 4.146860 1.251295 1.662830 57 8 0 6.375226 0.920021 1.183384 58 1 0 6.998558 0.178682 1.073929 59 8 0 6.135184 -1.821635 1.350042 60 1 0 6.296530 -2.184005 2.235756 61 8 0 4.083098 -2.298657 -0.506098 62 1 0 4.832567 -2.884014 -0.300760 63 6 0 2.637341 2.389054 0.235471 64 8 0 2.495588 3.101878 -0.891524 65 8 0 1.837990 2.552635 1.135013 66 6 0 3.478959 3.107009 -1.945155 67 1 0 3.585926 2.119225 -2.402408 68 1 0 3.092958 3.804958 -2.687799 69 1 0 4.444279 3.464489 -1.575955 70 19 0 -0.659624 1.833351 1.205689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1412161 0.0578197 0.0561467 Leave Link 202 at Fri Oct 17 01:22:17 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5996.2916256416 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 01:22:17 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= 668 RedAO= T EigKep= 1.10D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 647 647 647 647 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 01:22:18 2014, MaxMem= 1048576000 cpu: 12.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 01:22:19 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= 0.000769 0.000206 0.001824 Rot= 1.000000 -0.000248 0.000039 0.000165 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81386029216 Leave Link 401 at Fri Oct 17 01:22:31 2014, MaxMem= 1048576000 cpu: 96.8 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99650362597 DIIS: error= 4.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99650362597 IErMin= 1 ErrMin= 4.05D-04 ErrMax= 4.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-04 BMatP= 5.34D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=6.49D-05 MaxDP=2.47D-03 OVMax= 3.52D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.49D-05 CP: 1.00D+00 E= -2771.99746877966 Delta-E= -0.000965153686 Rises=F Damp=F DIIS: error= 5.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99746877966 IErMin= 2 ErrMin= 5.18D-05 ErrMax= 5.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 5.34D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-01 0.104D+01 Coeff: -0.423D-01 0.104D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=9.71D-04 DE=-9.65D-04 OVMax= 1.52D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.40D-05 CP: 1.00D+00 1.05D+00 E= -2771.99746329969 Delta-E= 0.000005479968 Rises=F Damp=F DIIS: error= 8.91D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99746877966 IErMin= 2 ErrMin= 5.18D-05 ErrMax= 8.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-05 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.644D+00 0.402D+00 Coeff: -0.455D-01 0.644D+00 0.402D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=8.04D-06 MaxDP=7.43D-04 DE= 5.48D-06 OVMax= 1.10D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.75D-06 CP: 1.00D+00 1.07D+00 5.02D-01 E= -2771.99748501075 Delta-E= -0.000021711066 Rises=F Damp=F DIIS: error= 2.90D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99748501075 IErMin= 4 ErrMin= 2.90D-05 ErrMax= 2.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-01 0.256D+00 0.216D+00 0.548D+00 Coeff: -0.209D-01 0.256D+00 0.216D+00 0.548D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=1.72D-04 DE=-2.17D-05 OVMax= 1.95D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.48D-06 CP: 1.00D+00 1.08D+00 5.15D-01 6.78D-01 E= -2771.99748581014 Delta-E= -0.000000799389 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99748581014 IErMin= 5 ErrMin= 1.37D-05 ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-07 BMatP= 1.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.682D-02 0.747D-01 0.805D-01 0.343D+00 0.508D+00 Coeff: -0.682D-02 0.747D-01 0.805D-01 0.343D+00 0.508D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.14D-07 MaxDP=7.53D-05 DE=-7.99D-07 OVMax= 6.74D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.52D-07 CP: 1.00D+00 1.08D+00 5.20D-01 7.42D-01 6.69D-01 E= -2771.99748598474 Delta-E= -0.000000174598 Rises=F Damp=F DIIS: error= 3.54D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99748598474 IErMin= 6 ErrMin= 3.54D-06 ErrMax= 3.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 2.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.918D-02 0.171D-01 0.116D+00 0.266D+00 0.593D+00 Coeff: -0.114D-02 0.918D-02 0.171D-01 0.116D+00 0.266D+00 0.593D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=2.04D-05 DE=-1.75D-07 OVMax= 2.14D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.08D+00 5.22D-01 7.59D-01 7.01D-01 CP: 7.03D-01 E= -2771.99748599509 Delta-E= -0.000000010352 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99748599509 IErMin= 7 ErrMin= 1.30D-06 ErrMax= 1.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-09 BMatP= 1.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-03-0.394D-02 0.360D-03 0.279D-01 0.101D+00 0.367D+00 Coeff-Com: 0.508D+00 Coeff: 0.152D-03-0.394D-02 0.360D-03 0.279D-01 0.101D+00 0.367D+00 Coeff: 0.508D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=9.23D-08 MaxDP=8.76D-06 DE=-1.04D-08 OVMax= 1.37D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.61D-08 CP: 1.00D+00 1.08D+00 5.23D-01 7.60D-01 7.13D-01 CP: 7.55D-01 5.79D-01 E= -2771.99748599793 Delta-E= -0.000000002838 Rises=F Damp=F DIIS: error= 5.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99748599793 IErMin= 8 ErrMin= 5.06D-07 ErrMax= 5.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-10 BMatP= 3.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-03-0.349D-02-0.167D-02 0.353D-02 0.308D-01 0.153D+00 Coeff-Com: 0.300D+00 0.518D+00 Coeff: 0.217D-03-0.349D-02-0.167D-02 0.353D-02 0.308D-01 0.153D+00 Coeff: 0.300D+00 0.518D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=2.76D-06 DE=-2.84D-09 OVMax= 4.73D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.11D-08 CP: 1.00D+00 1.08D+00 5.23D-01 7.61D-01 7.17D-01 CP: 7.63D-01 6.42D-01 6.69D-01 E= -2771.99748599822 Delta-E= -0.000000000287 Rises=F Damp=F DIIS: error= 8.25D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99748599822 IErMin= 9 ErrMin= 8.25D-08 ErrMax= 8.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-11 BMatP= 3.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.899D-04-0.128D-02-0.885D-03-0.197D-02 0.239D-02 0.296D-01 Coeff-Com: 0.858D-01 0.272D+00 0.614D+00 Coeff: 0.899D-04-0.128D-02-0.885D-03-0.197D-02 0.239D-02 0.296D-01 Coeff: 0.858D-01 0.272D+00 0.614D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=8.67D-07 DE=-2.87D-10 OVMax= 1.26D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.53D-09 CP: 1.00D+00 1.08D+00 5.23D-01 7.61D-01 7.17D-01 CP: 7.68D-01 6.52D-01 7.36D-01 7.37D-01 E= -2771.99748599829 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 2.73D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99748599829 IErMin=10 ErrMin= 2.73D-08 ErrMax= 2.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-12 BMatP= 2.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-04-0.195D-03-0.222D-03-0.136D-02-0.244D-02-0.362D-02 Coeff-Com: 0.565D-02 0.707D-01 0.303D+00 0.628D+00 Coeff: 0.175D-04-0.195D-03-0.222D-03-0.136D-02-0.244D-02-0.362D-02 Coeff: 0.565D-02 0.707D-01 0.303D+00 0.628D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.67D-09 MaxDP=3.15D-07 DE=-7.09D-11 OVMax= 4.24D-07 SCF Done: E(RB3LYP) = -2771.99748600 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0072 KE= 2.752220909658D+03 PE=-1.847141543190D+04 EE= 6.950905410600D+03 Leave Link 502 at Fri Oct 17 01:25:23 2014, MaxMem= 1048576000 cpu: 1375.7 (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 Fri Oct 17 01:25:24 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 17 01:25:24 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 Fri Oct 17 01:26:19 2014, MaxMem= 1048576000 cpu: 437.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.62736695D-01 4.01740361D-01 6.58365223D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149088 0.000827876 0.000142377 2 6 0.000295574 -0.000470878 -0.000597251 3 6 0.000042807 -0.000242817 0.000259917 4 6 0.000742378 -0.000275103 -0.000300494 5 6 -0.000131109 -0.000041740 0.000193958 6 1 0.000005581 0.000066914 -0.000152820 7 1 -0.000281758 -0.000121032 0.000133156 8 1 -0.000010006 -0.000053232 -0.000090796 9 1 0.000221043 0.000219069 0.000224042 10 8 -0.000164768 0.000189164 0.000248935 11 8 0.000298596 -0.000100855 -0.000002542 12 8 -0.000447974 0.000069825 0.000133587 13 1 0.000413961 -0.000056618 -0.000092253 14 8 -0.000155303 0.000165584 0.000037649 15 1 -0.000078328 -0.000055496 0.000023369 16 6 0.000496967 -0.000645173 -0.000612231 17 8 -0.000056681 0.000061350 0.000012925 18 8 -0.000460834 -0.000054205 0.000590538 19 6 0.000048027 -0.000058836 0.000124163 20 1 -0.000035140 -0.000052814 -0.000044374 21 1 -0.000031109 0.000075160 0.000110792 22 1 -0.000049159 0.000051899 0.000011973 23 6 -0.000114994 0.000267495 -0.001101710 24 6 -0.000419350 0.000015936 -0.000378158 25 6 -0.000219928 0.000173236 0.000334891 26 6 0.000397153 -0.000227579 -0.000388764 27 6 -0.000957978 0.000372110 0.000162602 28 1 0.000031873 0.000075620 0.000258276 29 1 0.000163561 0.000146468 -0.000081087 30 1 -0.000032999 -0.000154903 0.000464694 31 1 0.000030307 0.000215173 0.000010646 32 1 0.000204922 0.000153131 -0.000013988 33 8 -0.000099785 -0.000069850 0.000201493 34 8 0.000520501 0.000106431 0.000280918 35 8 0.000059616 -0.000308045 -0.000056035 36 1 0.000097012 -0.000040831 0.000098993 37 8 -0.000021019 -0.000171688 -0.000347391 38 1 -0.000235975 0.000044106 0.000015495 39 6 0.000515829 -0.000610692 0.000240894 40 8 -0.000026527 0.000214533 -0.000631396 41 8 0.000094983 0.000411600 0.000281994 42 6 0.000216984 -0.000288493 -0.000124752 43 1 -0.000066030 0.000092002 -0.000017240 44 1 0.000080104 0.000093858 0.000059095 45 1 0.000024176 0.000027336 0.000048783 46 6 0.000422087 0.000059641 -0.000009854 47 6 0.000235754 -0.000601101 0.000185356 48 6 0.000135282 0.000022376 -0.000205435 49 6 0.000311376 0.000039497 0.000127986 50 6 -0.000339013 0.000020112 0.000161161 51 1 -0.000297451 -0.000357886 0.000464403 52 1 0.000048839 0.000058486 -0.000067493 53 1 -0.000036439 -0.000122665 0.000062300 54 1 0.000169774 0.000002266 -0.000007788 55 1 -0.000121808 0.000017054 -0.000060602 56 8 0.000297284 0.000434176 -0.000009874 57 8 -0.000351530 0.000051274 -0.000094784 58 1 -0.000014674 0.000038131 0.000093525 59 8 -0.000111699 0.000156407 -0.000016776 60 1 -0.000005170 -0.000065679 0.000068649 61 8 -0.000314225 0.000210476 -0.000130626 62 1 0.000068813 -0.000084286 -0.000075756 63 6 -0.000910815 -0.001347041 0.000879031 64 8 -0.000389282 0.000667787 -0.000387860 65 8 0.000209378 -0.000002479 -0.001113497 66 6 0.000191562 0.000257787 -0.000125669 67 1 -0.000097483 -0.000089656 0.000045521 68 1 0.000166830 0.000164013 0.000067106 69 1 -0.000122759 0.000160943 -0.000429819 70 19 0.000099257 0.000275368 0.000907920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001347041 RMS 0.000307833 Leave Link 716 at Fri Oct 17 01:26:19 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 0.002256843 RMS 0.000271574 Search for a local minimum. Step number 20 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27157D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 DE= -9.60D-05 DEPred=-8.87D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.5205D+00 3.6785D-01 Trust test= 1.08D+00 RLast= 1.23D-01 DXMaxT set to 9.04D-01 ITU= 1 1 1 1 0 1 0 1 0 -1 0 0 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00164 0.00385 0.00445 0.00503 0.00526 Eigenvalues --- 0.00611 0.00673 0.00753 0.00782 0.01080 Eigenvalues --- 0.01115 0.01279 0.01377 0.01444 0.01486 Eigenvalues --- 0.01515 0.01527 0.01556 0.01606 0.01611 Eigenvalues --- 0.01661 0.01740 0.01795 0.01816 0.01917 Eigenvalues --- 0.02055 0.02116 0.02224 0.02245 0.02335 Eigenvalues --- 0.02554 0.02630 0.02895 0.03129 0.03222 Eigenvalues --- 0.03360 0.03536 0.03673 0.03830 0.03907 Eigenvalues --- 0.04038 0.04222 0.04425 0.04549 0.04649 Eigenvalues --- 0.04723 0.04799 0.04932 0.04960 0.05067 Eigenvalues --- 0.05116 0.05175 0.05261 0.05395 0.05469 Eigenvalues --- 0.05558 0.05766 0.05859 0.06191 0.06335 Eigenvalues --- 0.06442 0.06569 0.06584 0.06706 0.06968 Eigenvalues --- 0.07004 0.07056 0.07175 0.07292 0.07308 Eigenvalues --- 0.07793 0.07851 0.07912 0.08185 0.08875 Eigenvalues --- 0.09102 0.09493 0.09571 0.09867 0.10138 Eigenvalues --- 0.10291 0.10417 0.10691 0.10814 0.10859 Eigenvalues --- 0.11218 0.11570 0.11993 0.13218 0.13827 Eigenvalues --- 0.14388 0.14900 0.15277 0.15475 0.15746 Eigenvalues --- 0.15893 0.15942 0.15961 0.15998 0.16000 Eigenvalues --- 0.16000 0.16006 0.16020 0.16053 0.16054 Eigenvalues --- 0.16147 0.16235 0.16336 0.16469 0.17060 Eigenvalues --- 0.17343 0.17755 0.18153 0.18460 0.18906 Eigenvalues --- 0.19138 0.19685 0.20003 0.20111 0.20742 Eigenvalues --- 0.21152 0.21694 0.22416 0.22731 0.23250 Eigenvalues --- 0.23924 0.24230 0.24493 0.24859 0.25049 Eigenvalues --- 0.25515 0.25925 0.26533 0.26653 0.26810 Eigenvalues --- 0.27011 0.27138 0.27969 0.28354 0.29326 Eigenvalues --- 0.29768 0.30737 0.31284 0.31354 0.31382 Eigenvalues --- 0.31519 0.31730 0.31775 0.31795 0.31805 Eigenvalues --- 0.31841 0.31855 0.32046 0.32122 0.32182 Eigenvalues --- 0.33079 0.33714 0.33852 0.33994 0.34052 Eigenvalues --- 0.34062 0.34204 0.34222 0.34312 0.34403 Eigenvalues --- 0.34491 0.34563 0.35966 0.37446 0.38391 Eigenvalues --- 0.38799 0.39564 0.41120 0.41245 0.41860 Eigenvalues --- 0.42165 0.42618 0.43512 0.43667 0.43712 Eigenvalues --- 0.43804 0.44465 0.45104 0.45213 0.45467 Eigenvalues --- 0.45693 0.45793 0.47057 0.47625 0.54556 Eigenvalues --- 0.54916 0.55610 0.56852 0.57537 0.57713 Eigenvalues --- 0.57809 0.58013 0.58218 0.61674 0.64855 Eigenvalues --- 0.82171 0.98134 0.99870 2.26233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.33124007D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.55D-04 SmlDif= 1.00D-05 RMS Error= 0.5671247568D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.13878 0.04699 -0.12674 -0.14073 0.08169 Iteration 1 RMS(Cart)= 0.01367707 RMS(Int)= 0.00013584 Iteration 2 RMS(Cart)= 0.00015487 RMS(Int)= 0.00000862 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000862 ITry= 1 IFail=0 DXMaxC= 7.08D-02 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52890 -0.00012 -0.00012 -0.00026 -0.00039 2.52852 R2 2.60908 0.00003 -0.00010 0.00059 0.00050 2.60958 R3 2.85206 0.00008 0.00000 -0.00047 -0.00047 2.85159 R4 2.90832 -0.00034 0.00016 -0.00025 -0.00009 2.90823 R5 2.06259 -0.00027 -0.00007 -0.00017 -0.00024 2.06235 R6 2.69530 0.00048 -0.00035 -0.00020 -0.00055 2.69475 R7 2.69734 -0.00001 0.00018 0.00033 0.00051 2.69785 R8 2.90979 -0.00004 0.00032 0.00080 0.00113 2.91091 R9 2.07767 -0.00007 -0.00005 -0.00029 -0.00034 2.07733 R10 2.66285 -0.00005 -0.00026 -0.00061 -0.00087 2.66198 R11 2.85342 0.00027 0.00019 0.00054 0.00072 2.85414 R12 2.07639 -0.00033 0.00017 -0.00037 -0.00020 2.07619 R13 2.67334 0.00023 -0.00013 0.00009 -0.00004 2.67329 R14 2.05326 -0.00008 -0.00004 -0.00004 -0.00008 2.05318 R15 2.72449 -0.00018 -0.00004 -0.00111 -0.00114 2.72335 R16 1.84082 0.00024 0.00014 0.00078 0.00092 1.84174 R17 1.83561 0.00010 0.00007 0.00004 0.00011 1.83572 R18 2.50259 0.00017 -0.00029 0.00033 0.00003 2.50263 R19 2.31033 -0.00029 0.00013 0.00012 0.00024 2.31058 R20 2.73725 0.00001 0.00027 0.00014 0.00041 2.73766 R21 2.06545 0.00002 -0.00008 -0.00007 -0.00015 2.06530 R22 2.06172 -0.00013 0.00009 -0.00025 -0.00016 2.06156 R23 2.05771 0.00001 -0.00003 0.00007 0.00004 2.05775 R24 2.89621 0.00057 -0.00064 -0.00012 -0.00075 2.89545 R25 2.07315 -0.00020 0.00001 0.00011 0.00012 2.07328 R26 2.70695 0.00007 -0.00059 -0.00050 -0.00110 2.70585 R27 2.88806 -0.00030 0.00018 -0.00041 -0.00025 2.88781 R28 2.89298 -0.00008 0.00053 -0.00017 0.00036 2.89334 R29 2.07976 -0.00015 -0.00008 -0.00029 -0.00037 2.07940 R30 2.72416 -0.00010 0.00014 0.00059 0.00071 2.72487 R31 2.64135 0.00017 0.00016 0.00043 0.00057 2.64193 R32 2.92589 0.00004 0.00025 0.00024 0.00049 2.92638 R33 2.07043 -0.00009 0.00004 -0.00017 -0.00014 2.07029 R34 2.67854 0.00002 -0.00061 -0.00057 -0.00118 2.67736 R35 2.95468 0.00043 0.00015 0.00069 0.00085 2.95552 R36 2.06544 -0.00025 -0.00002 -0.00032 -0.00034 2.06510 R37 2.67541 -0.00007 -0.00011 -0.00016 -0.00027 2.67514 R38 2.06146 -0.00007 -0.00012 0.00005 -0.00007 2.06139 R39 2.70418 -0.00023 -0.00008 0.00040 0.00032 2.70449 R40 1.84995 0.00012 0.00016 0.00010 0.00026 1.85021 R41 1.83654 0.00011 0.00002 0.00022 0.00024 1.83677 R42 2.53838 -0.00008 -0.00028 -0.00157 -0.00185 2.53653 R43 2.29466 -0.00030 0.00009 0.00039 0.00047 2.29513 R44 6.97242 0.00008 0.00612 0.02435 0.03046 7.00288 R45 2.74990 -0.00017 -0.00015 -0.00017 -0.00034 2.74956 R46 5.58533 0.00027 0.00708 0.04094 0.04802 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D69 1.69383 0.00012 -0.00126 0.00280 0.00154 1.69537 D70 -1.97743 0.00024 -0.00124 0.01438 0.01315 -1.96428 D71 1.15344 0.00011 -0.00060 0.00392 0.00332 1.15677 D72 -2.53220 0.00009 -0.00213 0.00249 0.00036 -2.53183 D73 0.11544 0.00016 -0.00132 0.01443 0.01311 0.12855 D74 -3.03687 0.00003 -0.00068 0.00397 0.00329 -3.03359 D75 -0.43933 0.00001 -0.00221 0.00254 0.00032 -0.43900 D76 0.99416 0.00016 -0.00029 0.00340 0.00311 0.99727 D77 -1.03788 -0.00003 0.00023 0.00461 0.00484 -1.03304 D78 3.09113 0.00016 -0.00046 0.00439 0.00394 3.09507 D79 -1.08015 0.00009 -0.00019 0.00250 0.00229 -1.07786 D80 -3.11219 -0.00010 0.00032 0.00370 0.00401 -3.10817 D81 1.01682 0.00009 -0.00036 0.00349 0.00311 1.01993 D82 3.00507 0.00008 -0.00067 0.00371 0.00304 3.00811 D83 0.97303 -0.00011 -0.00015 0.00492 0.00477 0.97780 D84 -1.18115 0.00008 -0.00084 0.00470 0.00387 -1.17728 D85 0.32612 0.00012 0.00059 -0.00335 -0.00277 0.32335 D86 -1.73637 -0.00012 0.00107 -0.00362 -0.00255 -1.73893 D87 2.61163 -0.00016 0.00115 -0.00399 -0.00284 2.60879 D88 1.20160 0.00003 0.00257 -0.00042 0.00216 1.20375 D89 -3.02650 0.00005 0.00206 -0.00068 0.00139 -3.02511 D90 -1.02375 0.00000 0.00227 -0.00022 0.00206 -1.02169 D91 0.73283 -0.00038 -0.00018 0.00042 0.00024 0.73307 D92 2.79999 0.00003 -0.00024 0.00176 0.00153 2.80152 D93 -1.45886 -0.00012 -0.00017 0.00131 0.00114 -1.45771 D94 2.77180 -0.00027 -0.00025 -0.00069 -0.00095 2.77085 D95 -1.44423 0.00014 -0.00031 0.00065 0.00034 -1.44389 D96 0.58011 0.00000 -0.00024 0.00020 -0.00004 0.58007 D97 -1.39830 -0.00045 -0.00056 -0.00138 -0.00194 -1.40024 D98 0.66886 -0.00004 -0.00062 -0.00004 -0.00065 0.66820 D99 2.69320 -0.00019 -0.00055 -0.00049 -0.00104 2.69216 D100 1.54683 -0.00009 -0.00313 -0.00644 -0.00958 1.53725 D101 -2.64231 0.00007 -0.00321 -0.00506 -0.00826 -2.65058 D102 -0.57319 0.00003 -0.00391 -0.00630 -0.01022 -0.58340 D103 -1.74782 -0.00043 0.00002 -0.00212 -0.00210 -1.74992 D104 0.25558 0.00023 0.00012 -0.00208 -0.00196 0.25362 D105 2.39169 0.00001 -0.00045 -0.00184 -0.00229 2.38940 D106 2.49336 -0.00048 0.00008 -0.00274 -0.00267 2.49069 D107 -1.78643 0.00018 0.00017 -0.00270 -0.00252 -1.78895 D108 0.34968 -0.00004 -0.00040 -0.00246 -0.00286 0.34683 D109 0.44603 -0.00020 -0.00005 -0.00279 -0.00285 0.44319 D110 2.44943 0.00046 0.00005 -0.00275 -0.00270 2.44673 D111 -1.69764 0.00024 -0.00052 -0.00251 -0.00304 -1.70068 D112 1.38683 0.00014 0.00080 0.03012 0.03093 1.41776 D113 -0.80886 0.00017 0.00094 0.03063 0.03156 -0.77730 D114 -2.87678 0.00004 0.00085 0.02974 0.03059 -2.84619 D115 2.26230 0.00006 -0.00159 0.00030 -0.00129 2.26101 D116 -2.00267 0.00020 -0.00133 0.00046 -0.00087 -2.00354 D117 0.13445 0.00008 -0.00162 0.00118 -0.00044 0.13401 D118 3.01988 -0.00020 -0.00089 -0.00964 -0.01052 3.00936 D119 -0.11075 -0.00006 -0.00153 0.00105 -0.00049 -0.11123 D120 2.78978 -0.00008 -0.00107 -0.00987 -0.01092 2.77886 D121 1.24011 0.00013 0.00048 -0.00025 0.00023 1.24034 D122 1.30231 0.00005 -0.00103 -0.00055 -0.00161 1.30070 D123 -1.22518 0.00006 -0.00272 -0.00907 -0.01176 -1.23693 D124 -2.77484 0.00027 -0.00116 0.00055 -0.00060 -2.77545 D125 -2.71265 0.00019 -0.00268 0.00024 -0.00244 -2.71509 D126 -2.96764 0.00004 -0.00103 -0.00823 -0.00927 -2.97691 D127 -0.88243 0.00001 -0.00066 -0.00923 -0.00989 -0.89232 D128 1.22300 0.00004 -0.00095 -0.00884 -0.00979 1.21321 D129 -2.64749 0.00005 -0.00070 -0.00432 -0.00504 -2.65253 D130 -1.12098 -0.00002 -0.00008 0.00056 0.00049 -1.12049 D131 -0.90997 -0.00017 -0.00147 0.00100 -0.00047 -0.91045 D132 -0.71488 0.00006 -0.00135 -0.00626 -0.00762 -0.72250 D133 0.81163 -0.00001 -0.00072 -0.00138 -0.00210 0.80953 D134 1.02264 -0.00015 -0.00212 -0.00094 -0.00306 1.01958 D135 1.69807 0.00009 -0.00061 -0.00394 -0.00455 1.69353 D136 -3.05860 0.00002 0.00002 0.00094 0.00097 -3.05762 D137 -2.84759 -0.00013 -0.00137 0.00138 0.00001 -2.84758 D138 3.09577 -0.00016 0.00087 0.00216 0.00303 3.09880 D139 1.03150 -0.00018 0.00074 0.00097 0.00171 1.03321 D140 -1.06503 -0.00004 0.00106 0.00167 0.00273 -1.06230 D141 1.00582 0.00002 0.00102 0.00139 0.00241 1.00823 D142 -1.05846 -0.00001 0.00090 0.00020 0.00110 -1.05736 D143 3.12820 0.00013 0.00122 0.00090 0.00211 3.13031 D144 -1.06407 -0.00009 0.00106 0.00209 0.00314 -1.06093 D145 -3.12834 -0.00012 0.00093 0.00089 0.00183 -3.12652 D146 1.05831 0.00002 0.00125 0.00159 0.00284 1.06115 D147 1.12082 -0.00014 -0.00028 -0.00225 -0.00253 1.11829 D148 -0.95624 -0.00003 0.00005 -0.00301 -0.00296 -0.95920 D149 -3.04818 -0.00030 0.00063 -0.00444 -0.00380 -3.05198 D150 -1.55561 -0.00001 -0.00206 0.00419 0.00211 -1.55350 D151 1.52158 -0.00003 -0.00321 0.00993 0.00671 1.52829 D152 0.76140 0.00007 -0.00185 0.00250 0.00065 0.76205 D153 0.54382 -0.00007 -0.00199 0.00372 0.00172 0.54554 D154 -2.66218 -0.00009 -0.00314 0.00946 0.00632 -2.65586 D155 2.86083 0.00001 -0.00177 0.00203 0.00026 2.86108 D156 2.62324 0.00000 -0.00255 0.00481 0.00226 2.62549 D157 -0.58276 -0.00001 -0.00370 0.01056 0.00686 -0.57590 D158 -1.34295 0.00009 -0.00233 0.00313 0.00080 -1.34215 D159 2.93877 -0.00005 0.00064 -0.00099 -0.00035 2.93842 D160 0.83989 -0.00001 0.00066 -0.00065 0.00001 0.83990 D161 -1.31505 -0.00001 0.00054 -0.00095 -0.00042 -1.31547 D162 0.92743 -0.00003 0.00035 -0.00062 -0.00027 0.92716 D163 -1.17145 0.00001 0.00038 -0.00029 0.00009 -1.17136 D164 2.95680 0.00001 0.00025 -0.00059 -0.00034 2.95646 D165 -1.19043 0.00011 0.00056 -0.00053 0.00003 -1.19040 D166 2.99387 0.00015 0.00058 -0.00019 0.00039 2.99426 D167 0.83893 0.00015 0.00045 -0.00049 -0.00004 0.83889 D168 -1.03219 0.00009 -0.00019 0.00222 0.00203 -1.03016 D169 -3.11533 0.00006 -0.00042 0.00199 0.00157 -3.11376 D170 1.09010 0.00010 -0.00068 0.00282 0.00214 1.09224 D171 -0.66288 -0.00009 -0.00091 -0.00255 -0.00347 -0.66635 D172 1.48999 0.00004 -0.00092 -0.00191 -0.00283 1.48715 D173 -2.78988 -0.00010 -0.00048 -0.00331 -0.00379 -2.79367 D174 -0.94598 0.00006 -0.00020 -0.00121 -0.00141 -0.94739 D175 1.10614 0.00011 -0.00007 -0.00118 -0.00124 1.10490 D176 -3.08133 0.00024 -0.00003 -0.00113 -0.00115 -3.08248 D177 1.16127 -0.00004 -0.00035 -0.00126 -0.00161 1.15966 D178 -3.06980 0.00002 -0.00022 -0.00122 -0.00144 -3.07124 D179 -0.97408 0.00014 -0.00018 -0.00118 -0.00136 -0.97543 D180 -3.03210 -0.00003 -0.00025 -0.00129 -0.00154 -3.03364 D181 -0.97998 0.00002 -0.00012 -0.00125 -0.00137 -0.98135 D182 1.11574 0.00015 -0.00008 -0.00121 -0.00129 1.11445 D183 1.46304 0.00000 0.00073 -0.00077 -0.00005 1.46299 D184 -2.73775 0.00002 0.00065 -0.00114 -0.00049 -2.73824 D185 -0.67578 0.00004 0.00073 -0.00127 -0.00054 -0.67631 D186 -1.05439 0.00003 -0.00129 0.00207 0.00079 -1.05360 D187 0.98811 0.00004 -0.00049 0.00164 0.00114 0.98925 D188 3.09108 -0.00003 -0.00098 0.00096 -0.00002 3.09105 D189 -3.11119 0.00003 -0.00135 0.00222 0.00087 -3.11032 D190 -1.06869 0.00003 -0.00056 0.00179 0.00122 -1.06747 D191 1.03428 -0.00004 -0.00105 0.00110 0.00006 1.03434 D192 1.08652 0.00018 -0.00147 0.00257 0.00110 1.08762 D193 3.12902 0.00018 -0.00068 0.00213 0.00145 3.13047 D194 -1.05119 0.00011 -0.00117 0.00145 0.00028 -1.05091 D195 -0.88808 -0.00009 -0.00080 -0.00121 -0.00201 -0.89010 D196 -3.02718 -0.00008 -0.00098 -0.00115 -0.00213 -3.02931 D197 1.19155 0.00003 -0.00096 -0.00106 -0.00203 1.18952 D198 -0.20214 0.00008 -0.00105 -0.00782 -0.00888 -0.21101 D199 3.00141 0.00007 0.00009 -0.01339 -0.01332 2.98809 D200 -2.67554 -0.00022 -0.00199 -0.01062 -0.01259 -2.68814 D201 -1.63202 -0.00019 0.00218 -0.00182 0.00036 -1.63166 D202 -1.95793 -0.00019 0.00258 -0.00068 0.00190 -1.95603 D203 -2.26860 -0.00020 0.00260 0.00125 0.00383 -2.26477 D204 0.78785 0.00035 0.00272 -0.00102 0.00169 0.78954 D205 0.46195 0.00035 0.00312 0.00012 0.00323 0.46517 D206 0.15127 0.00034 0.00314 0.00205 0.00515 0.15643 D207 1.11970 0.00008 0.00028 0.00526 0.00555 1.12524 D208 -3.10118 0.00005 -0.00009 0.00549 0.00540 -3.09578 D209 -1.03919 -0.00018 0.00065 0.00489 0.00554 -1.03365 Item Value Threshold Converged? Maximum Force 0.002257 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.070797 0.001800 NO RMS Displacement 0.013695 0.001200 NO Predicted change in Energy=-6.821652D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 01:26:19 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.863450 0.004834 1.530589 2 6 0 -3.435079 -1.372644 -0.322364 3 6 0 -4.509363 -0.616891 -1.124352 4 6 0 -4.583039 0.863467 -0.704935 5 6 0 -4.305683 1.014462 0.772028 6 1 0 -5.464017 -1.095566 -0.863753 7 1 0 -3.793558 1.404148 -1.244808 8 1 0 -4.408710 2.003971 1.208757 9 1 0 -3.445470 -2.435373 -0.570441 10 8 0 -3.678564 -1.287393 1.080106 11 8 0 -2.125579 -0.829925 -0.492124 12 8 0 -4.327283 -0.819227 -2.506460 13 1 0 -3.716460 -0.147561 -2.860888 14 8 0 -5.770680 1.509980 -1.120571 15 1 0 -6.528604 1.066065 -0.705662 16 6 0 -3.328840 0.205231 2.927408 17 8 0 -3.808387 -0.499805 3.940727 18 8 0 -2.416835 0.999729 3.106372 19 6 0 -4.958119 -1.365742 3.776335 20 1 0 -5.754024 -0.849835 3.233356 21 1 0 -4.668452 -2.279022 3.254658 22 1 0 -5.285716 -1.592883 4.789655 23 6 0 -0.345590 -0.188586 -1.869979 24 6 0 0.974548 -0.904897 0.068803 25 6 0 0.984349 -2.225752 -0.705464 26 6 0 -0.475380 -2.596390 -1.065873 27 6 0 -1.290222 -1.350319 -1.544852 28 1 0 0.309626 -0.488083 -2.697438 29 1 0 1.368122 -3.007869 -0.041203 30 1 0 -0.414981 -3.313663 -1.888118 31 1 0 -1.901195 -1.589756 -2.416239 32 1 0 0.330497 -1.045076 0.949916 33 8 0 0.438124 0.171313 -0.726942 34 8 0 2.179351 -0.473463 0.631698 35 8 0 1.741066 -2.137723 -1.900012 36 1 0 2.665342 -2.358002 -1.663782 37 8 0 -1.124989 -3.257556 0.004104 38 1 0 -1.429664 -2.581578 0.632568 39 6 0 -1.163460 1.010635 -2.347730 40 8 0 -0.876998 2.165122 -1.725802 41 8 0 -1.985686 0.909933 -3.235924 42 6 0 -1.515903 3.349892 -2.278222 43 1 0 -1.043068 4.189613 -1.770492 44 1 0 -1.342625 3.396094 -3.354158 45 1 0 -2.591118 3.328615 -2.086217 46 6 0 3.747100 1.343283 0.303863 47 6 0 5.264164 0.406625 1.857064 48 6 0 4.952383 -1.024165 1.366346 49 6 0 4.448537 -0.992660 -0.076476 50 6 0 3.253808 -0.040091 -0.208505 51 1 0 4.597311 1.653379 -0.312014 52 1 0 4.184601 -1.476765 2.003114 53 1 0 5.257146 -0.603634 -0.711767 54 1 0 2.926637 0.021046 -1.249754 55 1 0 5.427107 0.423529 2.942759 56 8 0 4.153816 1.251154 1.659135 57 8 0 6.379831 0.922258 1.169101 58 1 0 7.005053 0.182572 1.059239 59 8 0 6.143604 -1.819989 1.336026 60 1 0 6.309805 -2.182544 2.220871 61 8 0 4.084873 -2.297566 -0.511622 62 1 0 4.836966 -2.881882 -0.312548 63 6 0 2.630833 2.383691 0.242450 64 8 0 2.474888 3.096450 -0.883068 65 8 0 1.841624 2.547668 1.150593 66 6 0 3.453647 3.114257 -1.941307 67 1 0 3.566071 2.129492 -2.403828 68 1 0 3.059135 3.812629 -2.679028 69 1 0 4.417929 3.477275 -1.575147 70 19 0 -0.656705 1.837219 1.228950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1412188 0.0577838 0.0561144 Leave Link 202 at Fri Oct 17 01:26:19 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5995.1778458924 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 01:26:19 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= 668 RedAO= T EigKep= 1.10D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 646 647 647 647 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 01:26:21 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 01:26:21 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.000056 -0.001125 0.003838 Rot= 1.000000 -0.000403 -0.000099 0.000003 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81414531131 Leave Link 401 at Fri Oct 17 01:26:33 2014, MaxMem= 1048576000 cpu: 97.5 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99642600893 DIIS: error= 6.45D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99642600893 IErMin= 1 ErrMin= 6.45D-04 ErrMax= 6.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-04 BMatP= 6.17D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.45D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=6.73D-05 MaxDP=5.92D-03 OVMax= 5.23D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.73D-05 CP: 1.00D+00 E= -2771.99752904076 Delta-E= -0.001103031831 Rises=F Damp=F DIIS: error= 8.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99752904076 IErMin= 2 ErrMin= 8.92D-05 ErrMax= 8.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 6.17D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-01 0.104D+01 Coeff: -0.375D-01 0.104D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=1.04D-03 DE=-1.10D-03 OVMax= 1.60D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.59D-05 CP: 1.00D+00 1.06D+00 E= -2771.99752083913 Delta-E= 0.000008201632 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99752904076 IErMin= 2 ErrMin= 8.92D-05 ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-05 BMatP= 1.62D-05 IDIUse=3 WtCom= 4.38D-01 WtEn= 5.62D-01 Coeff-Com: -0.459D-01 0.658D+00 0.388D+00 Coeff-En: 0.000D+00 0.596D+00 0.404D+00 Coeff: -0.201D-01 0.623D+00 0.397D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=9.21D-06 MaxDP=9.20D-04 DE= 8.20D-06 OVMax= 1.33D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.75D-06 CP: 1.00D+00 1.08D+00 5.12D-01 E= -2771.99754824248 Delta-E= -0.000027403348 Rises=F Damp=F DIIS: error= 5.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99754824248 IErMin= 4 ErrMin= 5.75D-05 ErrMax= 5.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-06 BMatP= 1.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-01 0.264D+00 0.250D+00 0.510D+00 Coeff: -0.234D-01 0.264D+00 0.250D+00 0.510D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=2.93D-04 DE=-2.74D-05 OVMax= 3.27D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 1.08D+00 5.45D-01 6.51D-01 E= -2771.99755025098 Delta-E= -0.000002008503 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99755025098 IErMin= 5 ErrMin= 1.61D-05 ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-07 BMatP= 2.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.818D-02 0.777D-01 0.987D-01 0.295D+00 0.537D+00 Coeff: -0.818D-02 0.777D-01 0.987D-01 0.295D+00 0.537D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.96D-07 MaxDP=6.46D-05 DE=-2.01D-06 OVMax= 6.88D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.64D-07 CP: 1.00D+00 1.08D+00 5.54D-01 7.05D-01 7.13D-01 E= -2771.99755042782 Delta-E= -0.000000176835 Rises=F Damp=F DIIS: error= 2.89D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99755042782 IErMin= 6 ErrMin= 2.89D-06 ErrMax= 2.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 2.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.745D-03 0.180D-02 0.136D-01 0.723D-01 0.262D+00 0.651D+00 Coeff: -0.745D-03 0.180D-02 0.136D-01 0.723D-01 0.262D+00 0.651D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=1.60D-05 DE=-1.77D-07 OVMax= 2.16D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.09D+00 5.58D-01 7.18D-01 7.72D-01 CP: 7.34D-01 E= -2771.99755044050 Delta-E= -0.000000012686 Rises=F Damp=F DIIS: error= 7.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99755044050 IErMin= 7 ErrMin= 7.97D-07 ErrMax= 7.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-09 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-03-0.682D-02-0.233D-02 0.105D-01 0.928D-01 0.364D+00 Coeff-Com: 0.542D+00 Coeff: 0.391D-03-0.682D-02-0.233D-02 0.105D-01 0.928D-01 0.364D+00 Coeff: 0.542D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.63D-08 MaxDP=5.67D-06 DE=-1.27D-08 OVMax= 5.35D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.83D-08 CP: 1.00D+00 1.09D+00 5.59D-01 7.20D-01 7.80D-01 CP: 7.77D-01 6.66D-01 E= -2771.99755044257 Delta-E= -0.000000002066 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99755044257 IErMin= 8 ErrMin= 2.31D-07 ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 2.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-03-0.351D-02-0.216D-02-0.485D-03 0.247D-01 0.126D+00 Coeff-Com: 0.255D+00 0.600D+00 Coeff: 0.245D-03-0.351D-02-0.216D-02-0.485D-03 0.247D-01 0.126D+00 Coeff: 0.255D+00 0.600D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=1.90D-06 DE=-2.07D-09 OVMax= 2.83D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.85D-08 CP: 1.00D+00 1.09D+00 5.59D-01 7.20D-01 7.82D-01 CP: 7.87D-01 6.99D-01 8.29D-01 E= -2771.99755044269 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99755044269 IErMin= 9 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-11 BMatP= 1.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.956D-04-0.122D-02-0.101D-02-0.181D-02 0.232D-02 0.277D-01 Coeff-Com: 0.827D-01 0.375D+00 0.517D+00 Coeff: 0.956D-04-0.122D-02-0.101D-02-0.181D-02 0.232D-02 0.277D-01 Coeff: 0.827D-01 0.375D+00 0.517D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=8.12D-07 DE=-1.20D-10 OVMax= 1.52D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.67D-09 CP: 1.00D+00 1.09D+00 5.59D-01 7.20D-01 7.83D-01 CP: 7.90D-01 7.07D-01 8.92D-01 7.24D-01 E= -2771.99755044302 Delta-E= -0.000000000335 Rises=F Damp=F DIIS: error= 4.49D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99755044302 IErMin=10 ErrMin= 4.49D-08 ErrMax= 4.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-12 BMatP= 3.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-04-0.665D-04-0.187D-03-0.950D-03-0.308D-02-0.654D-02 Coeff-Com: 0.189D-02 0.109D+00 0.307D+00 0.593D+00 Coeff: 0.114D-04-0.665D-04-0.187D-03-0.950D-03-0.308D-02-0.654D-02 Coeff: 0.189D-02 0.109D+00 0.307D+00 0.593D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.94D-09 MaxDP=3.87D-07 DE=-3.35D-10 OVMax= 5.57D-07 SCF Done: E(RB3LYP) = -2771.99755044 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0072 KE= 2.752225782597D+03 PE=-1.846917767356D+04 EE= 6.949776494632D+03 Leave Link 502 at Fri Oct 17 01:29:25 2014, MaxMem= 1048576000 cpu: 1367.6 (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 Fri Oct 17 01:29:25 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 17 01:29:25 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 Fri Oct 17 01:30:20 2014, MaxMem= 1048576000 cpu: 437.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.82133139D-01 4.28600717D-01 6.78900355D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298412 0.000233246 0.000056168 2 6 -0.000055342 -0.000163229 -0.000684364 3 6 -0.000055422 -0.000245923 0.000262896 4 6 0.000673185 -0.000239426 -0.000155714 5 6 -0.000088575 -0.000027093 0.000215528 6 1 -0.000036608 0.000100242 -0.000154559 7 1 -0.000250163 -0.000147275 0.000087621 8 1 -0.000095141 -0.000004540 -0.000112052 9 1 0.000138721 0.000067295 0.000226888 10 8 -0.000135311 -0.000097235 0.000249319 11 8 0.000054184 0.000048131 0.000171524 12 8 -0.000085719 -0.000016867 0.000079706 13 1 -0.000017756 0.000122957 -0.000094233 14 8 -0.000244396 0.000214167 0.000024781 15 1 -0.000005270 -0.000028532 -0.000001735 16 6 -0.000302854 0.000485383 -0.000116135 17 8 -0.000022225 -0.000228204 -0.000148521 18 8 -0.000222212 -0.000367715 0.000482119 19 6 0.000259897 0.000127636 0.000001290 20 1 -0.000017619 -0.000005890 -0.000064794 21 1 0.000006900 -0.000014864 0.000005737 22 1 -0.000019605 0.000016190 0.000012928 23 6 -0.000327407 0.000028990 -0.001032534 24 6 -0.000466165 -0.000029158 -0.000362909 25 6 -0.000477156 0.000127058 0.000445738 26 6 0.000303091 -0.000128617 -0.000407381 27 6 -0.000589707 -0.000009651 0.000140155 28 1 0.000066776 0.000107359 0.000204582 29 1 0.000232767 0.000104990 0.000023769 30 1 0.000061137 -0.000106288 0.000211734 31 1 0.000047097 0.000032157 0.000028329 32 1 0.000110427 0.000216263 -0.000045261 33 8 -0.000229806 0.000036381 0.000564606 34 8 0.000656365 -0.000052502 -0.000028703 35 8 -0.000083388 -0.000033013 -0.000241071 36 1 0.000124837 -0.000128694 -0.000092001 37 8 -0.000220659 -0.000000954 -0.000177831 38 1 0.000188766 -0.000011407 0.000185370 39 6 0.001351531 -0.000255499 -0.000367491 40 8 -0.000002475 0.000263456 -0.000097628 41 8 -0.000259344 0.000107156 0.000423538 42 6 0.000143261 -0.000260649 -0.000107860 43 1 -0.000046425 0.000106819 -0.000020492 44 1 0.000025601 0.000149953 0.000021354 45 1 0.000042277 -0.000054187 0.000082191 46 6 0.000265221 0.000047739 -0.000173805 47 6 0.000245257 -0.000353679 0.000111645 48 6 0.000058670 -0.000065820 -0.000165500 49 6 0.000183876 0.000050514 0.000087199 50 6 -0.000227293 0.000081989 0.000227696 51 1 -0.000203088 -0.000226258 0.000335313 52 1 0.000034771 0.000042873 -0.000020110 53 1 -0.000019932 -0.000086687 0.000003414 54 1 0.000138368 -0.000006949 -0.000017227 55 1 -0.000089061 -0.000036269 0.000015776 56 8 0.000201555 0.000377975 0.000032643 57 8 -0.000330502 0.000018104 -0.000092460 58 1 -0.000037577 0.000036428 0.000054489 59 8 -0.000008788 0.000140191 0.000090536 60 1 -0.000042225 -0.000041194 -0.000017501 61 8 -0.000026641 0.000020446 0.000074536 62 1 -0.000023689 -0.000040986 -0.000067409 63 6 -0.000479063 -0.000559469 0.001079412 64 8 0.000037776 0.000459366 -0.000513595 65 8 -0.000205336 -0.000262363 -0.000944273 66 6 0.000025188 0.000013538 -0.000145780 67 1 -0.000094980 -0.000097419 0.000065231 68 1 0.000127262 0.000183699 0.000078201 69 1 -0.000091397 0.000170770 -0.000319895 70 19 0.000133148 0.000095047 0.000526864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001351531 RMS 0.000258550 Leave Link 716 at Fri Oct 17 01:30:20 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002298498 RMS 0.000237765 Search for a local minimum. Step number 21 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23776D-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 19 20 21 DE= -6.44D-05 DEPred=-6.82D-05 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 1.5205D+00 4.4706D-01 Trust test= 9.45D-01 RLast= 1.49D-01 DXMaxT set to 9.04D-01 ITU= 1 1 1 1 1 0 1 0 1 0 -1 0 0 1 0 1 0 0 -1 1 ITU= 0 Eigenvalues --- 0.00194 0.00344 0.00456 0.00505 0.00520 Eigenvalues --- 0.00610 0.00710 0.00765 0.00793 0.01089 Eigenvalues --- 0.01108 0.01264 0.01373 0.01444 0.01488 Eigenvalues --- 0.01523 0.01530 0.01578 0.01601 0.01633 Eigenvalues --- 0.01661 0.01743 0.01816 0.01841 0.01931 Eigenvalues --- 0.02055 0.02121 0.02224 0.02242 0.02332 Eigenvalues --- 0.02559 0.02617 0.02909 0.03111 0.03224 Eigenvalues --- 0.03385 0.03523 0.03671 0.03833 0.03916 Eigenvalues --- 0.04027 0.04227 0.04482 0.04542 0.04674 Eigenvalues --- 0.04727 0.04792 0.04936 0.04983 0.05037 Eigenvalues --- 0.05145 0.05178 0.05197 0.05349 0.05468 Eigenvalues --- 0.05547 0.05759 0.05869 0.06175 0.06310 Eigenvalues --- 0.06427 0.06573 0.06585 0.06675 0.06975 Eigenvalues --- 0.07003 0.07052 0.07189 0.07312 0.07344 Eigenvalues --- 0.07788 0.07851 0.07986 0.08172 0.08825 Eigenvalues --- 0.09101 0.09509 0.09586 0.09833 0.10137 Eigenvalues --- 0.10297 0.10452 0.10682 0.10832 0.10857 Eigenvalues --- 0.11161 0.11481 0.12108 0.13318 0.13830 Eigenvalues --- 0.14348 0.14922 0.15309 0.15439 0.15667 Eigenvalues --- 0.15888 0.15950 0.15959 0.15998 0.15999 Eigenvalues --- 0.16000 0.16010 0.16022 0.16055 0.16063 Eigenvalues --- 0.16197 0.16235 0.16325 0.16408 0.17053 Eigenvalues --- 0.17184 0.17729 0.18092 0.18420 0.18913 Eigenvalues --- 0.19090 0.19681 0.20005 0.20091 0.20815 Eigenvalues --- 0.21120 0.21646 0.22422 0.22683 0.23210 Eigenvalues --- 0.23910 0.24245 0.24739 0.24896 0.24993 Eigenvalues --- 0.25513 0.25916 0.26516 0.26686 0.26926 Eigenvalues --- 0.26983 0.27210 0.27974 0.28104 0.29464 Eigenvalues --- 0.29842 0.30734 0.31323 0.31348 0.31379 Eigenvalues --- 0.31518 0.31735 0.31776 0.31803 0.31820 Eigenvalues --- 0.31843 0.31858 0.32043 0.32102 0.32233 Eigenvalues --- 0.33117 0.33685 0.33833 0.33995 0.34052 Eigenvalues --- 0.34062 0.34205 0.34218 0.34319 0.34402 Eigenvalues --- 0.34481 0.34537 0.35935 0.37553 0.38054 Eigenvalues --- 0.38578 0.39568 0.41243 0.41309 0.41782 Eigenvalues --- 0.42029 0.42601 0.43516 0.43633 0.43711 Eigenvalues --- 0.43868 0.44540 0.44935 0.45134 0.45602 Eigenvalues --- 0.45657 0.45930 0.46924 0.47564 0.54555 Eigenvalues --- 0.55070 0.55575 0.56834 0.57540 0.57707 Eigenvalues --- 0.57813 0.57985 0.58219 0.60342 0.64178 Eigenvalues --- 0.82188 0.98129 0.99786 2.26624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.93533542D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.68D-04 SmlDif= 1.00D-05 RMS Error= 0.3997013017D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.98056 0.21025 -0.20875 -0.08186 0.09980 Iteration 1 RMS(Cart)= 0.00830663 RMS(Int)= 0.00003609 Iteration 2 RMS(Cart)= 0.00005082 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000461 ITry= 1 IFail=0 DXMaxC= 4.95D-02 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52852 -0.00007 -0.00012 -0.00025 -0.00037 2.52815 R2 2.60958 0.00014 0.00011 0.00005 0.00016 2.60974 R3 2.85159 0.00007 -0.00008 -0.00055 -0.00063 2.85096 R4 2.90823 -0.00006 0.00045 -0.00025 0.00019 2.90842 R5 2.06235 -0.00012 -0.00020 -0.00019 -0.00038 2.06197 R6 2.69475 0.00043 0.00016 0.00000 0.00016 2.69491 R7 2.69785 0.00035 0.00010 0.00029 0.00039 2.69823 R8 2.91091 -0.00001 0.00000 0.00006 0.00006 2.91097 R9 2.07733 -0.00005 -0.00010 -0.00009 -0.00019 2.07713 R10 2.66198 -0.00002 0.00007 -0.00023 -0.00016 2.66182 R11 2.85414 0.00018 0.00001 0.00026 0.00027 2.85441 R12 2.07619 -0.00030 -0.00032 -0.00036 -0.00068 2.07551 R13 2.67329 0.00029 0.00006 0.00045 0.00051 2.67380 R14 2.05318 -0.00004 -0.00006 -0.00007 -0.00013 2.05305 R15 2.72335 0.00035 -0.00007 -0.00022 -0.00029 2.72306 R16 1.84174 0.00011 0.00012 0.00027 0.00039 1.84213 R17 1.83572 0.00002 0.00003 0.00004 0.00007 1.83579 R18 2.50263 -0.00017 0.00021 -0.00031 -0.00010 2.50252 R19 2.31058 -0.00033 -0.00009 0.00003 -0.00006 2.31052 R20 2.73766 -0.00026 0.00000 -0.00035 -0.00035 2.73732 R21 2.06530 0.00004 0.00001 0.00004 0.00005 2.06535 R22 2.06156 0.00001 -0.00011 0.00013 0.00002 2.06159 R23 2.05775 0.00002 0.00000 0.00004 0.00005 2.05779 R24 2.89545 0.00077 0.00016 0.00073 0.00089 2.89635 R25 2.07328 -0.00014 -0.00002 -0.00021 -0.00023 2.07304 R26 2.70585 0.00030 0.00005 -0.00005 -0.00001 2.70584 R27 2.88781 -0.00046 -0.00078 -0.00051 -0.00129 2.88653 R28 2.89334 -0.00010 -0.00023 0.00016 -0.00007 2.89328 R29 2.07940 -0.00013 -0.00016 -0.00018 -0.00034 2.07906 R30 2.72487 -0.00014 -0.00003 -0.00062 -0.00066 2.72421 R31 2.64193 0.00045 0.00016 0.00083 0.00098 2.64291 R32 2.92638 -0.00017 -0.00002 -0.00032 -0.00033 2.92604 R33 2.07029 0.00002 -0.00015 0.00024 0.00009 2.07038 R34 2.67736 0.00029 0.00005 -0.00005 0.00000 2.67735 R35 2.95552 0.00023 0.00000 0.00118 0.00119 2.95671 R36 2.06510 -0.00009 -0.00019 -0.00012 -0.00031 2.06479 R37 2.67514 0.00003 -0.00005 0.00006 0.00001 2.67515 R38 2.06139 -0.00006 -0.00018 -0.00007 -0.00024 2.06114 R39 2.70449 -0.00025 0.00007 -0.00066 -0.00060 2.70389 R40 1.85021 0.00012 -0.00002 0.00031 0.00028 1.85049 R41 1.83677 0.00005 0.00005 0.00007 0.00012 1.83689 R42 2.53653 0.00010 -0.00016 0.00018 0.00001 2.53654 R43 2.29513 -0.00014 -0.00003 0.00004 0.00001 2.29514 R44 7.00288 0.00002 0.00121 0.00656 0.00778 7.01065 R45 2.74956 -0.00009 -0.00001 -0.00045 -0.00046 2.74911 R46 5.63335 0.00005 0.00154 0.00795 0.00949 5.64284 R47 2.05841 0.00005 0.00000 0.00009 0.00009 2.05850 R48 2.06127 -0.00001 -0.00004 -0.00001 -0.00004 2.06123 R49 2.06440 -0.00003 -0.00001 -0.00003 -0.00005 2.06435 R50 7.39814 -0.00001 0.00296 0.00529 0.00825 7.40638 R51 2.93947 -0.00016 -0.00016 -0.00041 -0.00058 2.93889 R52 2.06865 -0.00041 -0.00025 -0.00056 -0.00081 2.06784 R53 2.67959 0.00006 -0.00017 0.00055 0.00038 2.67997 R54 2.88595 0.00019 -0.00024 0.00062 0.00038 2.88633 R55 2.91849 -0.00006 -0.00018 -0.00022 -0.00039 2.91810 R56 2.07489 0.00000 -0.00010 0.00003 -0.00007 2.07482 R57 2.66262 0.00007 0.00011 0.00012 0.00022 2.66285 R58 2.66169 -0.00025 -0.00014 -0.00015 -0.00029 2.66139 R59 2.88862 -0.00006 -0.00021 -0.00029 -0.00049 2.88812 R60 2.06993 -0.00006 -0.00011 -0.00003 -0.00013 2.06979 R61 2.70783 -0.00010 -0.00009 -0.00026 -0.00035 2.70748 R62 2.89825 0.00008 0.00019 -0.00021 -0.00003 2.89822 R63 2.07765 -0.00005 -0.00010 -0.00010 -0.00020 2.07745 R64 2.68872 0.00003 -0.00003 0.00001 -0.00002 2.68870 R65 2.06576 -0.00002 -0.00009 0.00003 -0.00005 2.06570 R66 1.84198 -0.00006 -0.00002 -0.00006 -0.00008 1.84190 R67 1.83412 -0.00001 0.00003 0.00001 0.00004 1.83417 R68 1.83867 -0.00001 0.00004 -0.00001 0.00003 1.83871 R69 2.53472 0.00110 0.00030 0.00104 0.00134 2.53606 R70 2.29465 -0.00061 -0.00018 -0.00039 -0.00054 2.29410 R71 6.56791 -0.00006 -0.00145 0.00695 0.00548 6.57339 R72 2.72419 0.00023 0.00004 0.00037 0.00041 2.72461 R73 4.91057 -0.00027 -0.00210 -0.00595 -0.00803 4.90255 R74 2.06692 0.00005 0.00005 0.00014 0.00019 2.06711 R75 2.05936 0.00002 -0.00001 0.00004 0.00003 2.05940 R76 2.06637 -0.00013 -0.00007 -0.00017 -0.00025 2.06613 A1 2.17172 -0.00031 -0.00020 -0.00008 -0.00028 2.17144 A2 2.14321 0.00050 -0.00016 0.00267 0.00251 2.14572 A3 1.95930 -0.00014 0.00042 -0.00205 -0.00163 1.95767 A4 1.93167 0.00029 0.00024 0.00112 0.00136 1.93303 A5 1.94333 -0.00042 0.00006 -0.00128 -0.00122 1.94210 A6 1.97321 -0.00002 0.00091 0.00102 0.00193 1.97514 A7 1.85475 -0.00013 -0.00048 -0.00035 -0.00083 1.85392 A8 1.93038 -0.00041 -0.00053 -0.00020 -0.00074 1.92965 A9 1.82434 0.00069 -0.00031 -0.00051 -0.00083 1.82352 A10 1.94275 0.00000 0.00033 0.00024 0.00057 1.94332 A11 1.84299 0.00019 0.00021 -0.00049 -0.00028 1.84270 A12 1.92894 -0.00005 0.00068 0.00180 0.00248 1.93142 A13 1.88851 -0.00019 -0.00042 0.00021 -0.00021 1.88829 A14 1.99475 0.00010 -0.00016 -0.00106 -0.00123 1.99352 A15 1.85699 -0.00005 -0.00069 -0.00076 -0.00145 1.85554 A16 1.93217 0.00015 0.00022 0.00055 0.00078 1.93294 A17 1.88050 0.00003 0.00028 0.00030 0.00058 1.88108 A18 1.98161 -0.00001 -0.00005 -0.00057 -0.00063 1.98098 A19 1.87483 0.00020 0.00010 0.00112 0.00122 1.87605 A20 1.97773 -0.00034 -0.00040 -0.00109 -0.00149 1.97624 A21 1.80697 0.00000 -0.00013 -0.00017 -0.00030 1.80668 A22 2.14082 -0.00004 0.00014 -0.00082 -0.00068 2.14013 A23 2.08365 0.00014 -0.00005 0.00090 0.00085 2.08450 A24 2.05637 -0.00008 -0.00008 0.00006 -0.00002 2.05634 A25 1.98192 0.00048 0.00054 0.00059 0.00114 1.98306 A26 2.07290 -0.00230 0.00011 -0.00139 -0.00129 2.07162 A27 1.91647 0.00007 0.00012 -0.00026 -0.00014 1.91633 A28 1.89725 -0.00003 0.00006 -0.00008 -0.00002 1.89723 A29 2.10515 -0.00055 0.00066 -0.00131 -0.00066 2.10449 A30 2.07834 0.00091 0.00005 0.00137 0.00141 2.07976 A31 2.09905 -0.00037 -0.00066 0.00009 -0.00058 2.09846 A32 2.11620 -0.00015 0.00092 -0.00106 -0.00014 2.11606 A33 1.93069 0.00001 0.00015 0.00035 0.00051 1.93119 A34 1.92190 -0.00001 0.00022 -0.00087 -0.00065 1.92125 A35 1.83159 0.00000 -0.00006 0.00034 0.00028 1.83187 A36 1.92940 -0.00002 -0.00006 -0.00020 -0.00025 1.92915 A37 1.91953 0.00001 -0.00016 0.00029 0.00013 1.91966 A38 1.92864 0.00001 -0.00010 0.00011 0.00001 1.92865 A39 1.89785 -0.00015 0.00058 0.00014 0.00072 1.89857 A40 1.93759 0.00000 0.00040 -0.00069 -0.00029 1.93730 A41 1.90856 0.00051 -0.00006 0.00143 0.00138 1.90994 A42 1.92176 0.00006 -0.00001 -0.00065 -0.00066 1.92111 A43 1.87346 -0.00014 0.00016 0.00011 0.00027 1.87373 A44 1.92331 -0.00028 -0.00107 -0.00030 -0.00137 1.92194 A45 1.87421 0.00021 0.00010 0.00016 0.00026 1.87447 A46 1.94678 -0.00006 -0.00045 0.00038 -0.00007 1.94671 A47 2.05366 -0.00017 0.00022 -0.00046 -0.00022 2.05344 A48 1.89572 -0.00004 0.00006 -0.00014 -0.00008 1.89564 A49 1.79396 -0.00007 -0.00005 -0.00080 -0.00086 1.79310 A50 1.88858 0.00014 0.00015 0.00075 0.00088 1.88946 A51 1.89456 0.00029 -0.00016 -0.00014 -0.00031 1.89425 A52 1.88757 -0.00009 -0.00014 -0.00040 -0.00053 1.88704 A53 1.95647 0.00005 0.00013 0.00116 0.00130 1.95777 A54 1.87596 0.00006 0.00028 0.00097 0.00125 1.87721 A55 1.89875 -0.00032 -0.00008 -0.00139 -0.00146 1.89728 A56 1.94816 0.00002 -0.00003 -0.00019 -0.00022 1.94794 A57 1.95163 0.00012 -0.00016 -0.00081 -0.00097 1.95066 A58 1.85471 -0.00015 0.00034 -0.00003 0.00031 1.85502 A59 1.94812 0.00006 -0.00001 -0.00026 -0.00027 1.94785 A60 1.89790 0.00017 0.00029 0.00103 0.00132 1.89922 A61 1.94390 -0.00016 -0.00013 0.00038 0.00025 1.94415 A62 1.86243 -0.00003 -0.00030 -0.00026 -0.00056 1.86187 A63 1.81170 0.00105 0.00032 0.00064 0.00096 1.81266 A64 1.94548 -0.00052 -0.00031 -0.00028 -0.00059 1.94489 A65 1.91572 -0.00022 0.00013 0.00057 0.00069 1.91642 A66 1.92609 -0.00033 -0.00012 -0.00066 -0.00079 1.92530 A67 1.92008 -0.00012 0.00006 -0.00040 -0.00034 1.91974 A68 1.94075 0.00018 -0.00005 0.00016 0.00011 1.94086 A69 2.04492 0.00007 -0.00005 -0.00094 -0.00099 2.04393 A70 2.09909 0.00018 0.00010 0.00029 0.00040 2.09949 A71 1.86168 0.00019 -0.00030 0.00145 0.00115 1.86283 A72 1.88361 0.00008 -0.00021 0.00084 0.00063 1.88423 A73 1.99971 0.00024 0.00011 0.00066 0.00078 2.00049 A74 2.12455 -0.00014 -0.00006 -0.00008 -0.00016 2.12439 A75 1.36955 0.00021 -0.00096 0.00094 -0.00004 1.36951 A76 2.15872 -0.00009 -0.00002 -0.00054 -0.00053 2.15819 A77 2.52682 -0.00022 -0.00072 -0.00328 -0.00400 2.52282 A78 2.01609 -0.00003 -0.00005 -0.00008 -0.00012 2.01597 A79 1.83397 0.00004 0.00016 0.00050 0.00066 1.83463 A80 1.91690 0.00009 -0.00001 0.00028 0.00027 1.91717 A81 1.92794 -0.00005 -0.00018 -0.00011 -0.00029 1.92765 A82 1.93710 -0.00008 -0.00005 -0.00041 -0.00046 1.93664 A83 1.93942 -0.00003 -0.00003 -0.00042 -0.00046 1.93897 A84 1.35413 0.00008 0.00009 -0.00097 -0.00087 1.35326 A85 1.90768 0.00004 0.00011 0.00017 0.00029 1.90796 A86 2.61626 0.00011 -0.00067 0.00103 0.00035 2.61661 A87 1.62185 -0.00013 0.00054 -0.00002 0.00051 1.62236 A88 1.88906 -0.00006 0.00038 -0.00044 -0.00005 1.88900 A89 1.92624 0.00005 0.00007 0.00064 0.00072 1.92695 A90 1.93995 -0.00006 -0.00067 0.00048 -0.00020 1.93975 A91 1.91066 -0.00005 0.00016 -0.00082 -0.00066 1.91001 A92 1.93060 0.00016 0.00026 0.00067 0.00093 1.93153 A93 1.86748 -0.00003 -0.00019 -0.00055 -0.00073 1.86675 A94 1.93736 -0.00002 0.00007 0.00021 0.00028 1.93764 A95 1.93004 0.00011 0.00030 0.00063 0.00093 1.93097 A96 1.92183 0.00001 0.00008 -0.00023 -0.00015 1.92168 A97 1.81999 -0.00004 -0.00034 0.00006 -0.00028 1.81971 A98 1.93883 0.00011 0.00001 0.00097 0.00098 1.93982 A99 1.91364 -0.00019 -0.00014 -0.00165 -0.00179 1.91184 A100 1.92555 -0.00003 0.00000 0.00009 0.00009 1.92564 A101 1.91728 -0.00004 -0.00008 -0.00021 -0.00030 1.91699 A102 1.93203 0.00001 0.00000 -0.00021 -0.00021 1.93182 A103 1.90307 0.00003 -0.00008 -0.00012 -0.00020 1.90287 A104 1.83951 0.00003 0.00003 0.00060 0.00063 1.84014 A105 1.94499 0.00000 0.00013 -0.00012 0.00001 1.94501 A106 1.92925 0.00001 0.00015 -0.00030 -0.00015 1.92910 A107 1.88628 0.00000 -0.00004 0.00064 0.00060 1.88688 A108 1.93266 0.00004 0.00005 0.00023 0.00028 1.93294 A109 1.87907 0.00000 0.00015 0.00049 0.00064 1.87971 A110 1.92218 -0.00004 0.00000 -0.00160 -0.00160 1.92058 A111 1.91323 0.00000 -0.00031 0.00060 0.00028 1.91351 A112 1.89021 -0.00001 -0.00086 0.00089 0.00002 1.89023 A113 1.92434 0.00000 0.00067 -0.00138 -0.00070 1.92363 A114 1.92991 0.00005 0.00012 0.00090 0.00103 1.93094 A115 1.85144 0.00003 0.00028 0.00077 0.00106 1.85250 A116 1.93791 -0.00004 -0.00003 -0.00045 -0.00048 1.93744 A117 1.92824 -0.00003 -0.00018 -0.00074 -0.00093 1.92731 A118 1.98148 -0.00008 0.00031 -0.00036 -0.00005 1.98143 A119 1.86013 -0.00005 0.00011 0.00003 0.00014 1.86027 A120 1.90766 -0.00002 0.00003 -0.00001 0.00003 1.90769 A121 1.86568 0.00013 0.00014 0.00074 0.00088 1.86656 A122 2.07229 0.00030 0.00017 0.00162 0.00177 2.07406 A123 2.13766 0.00006 -0.00010 -0.00068 -0.00078 2.13688 A124 2.18078 0.00011 -0.00016 0.00358 0.00342 2.18421 A125 2.07173 -0.00037 -0.00021 -0.00099 -0.00120 2.07052 A126 1.78416 -0.00023 -0.00123 -0.00012 -0.00136 1.78280 A127 2.14552 0.00122 0.00036 0.00079 0.00115 2.14667 A128 1.94882 -0.00020 -0.00007 -0.00077 -0.00084 1.94798 A129 1.83285 -0.00005 0.00001 -0.00013 -0.00012 1.83273 A130 1.93587 0.00039 0.00034 0.00119 0.00153 1.93740 A131 1.90490 0.00012 0.00008 0.00041 0.00048 1.90539 A132 1.92822 0.00006 0.00001 0.00040 0.00041 1.92863 A133 1.91046 -0.00034 -0.00038 -0.00116 -0.00154 1.90893 A134 0.62925 0.00000 -0.00024 -0.00057 -0.00081 0.62844 A135 1.46105 -0.00015 -0.00037 -0.00275 -0.00311 1.45794 A136 1.73488 -0.00033 -0.00052 -0.00434 -0.00487 1.73001 A137 1.34002 -0.00022 -0.00023 -0.00335 -0.00357 1.33645 A138 1.58188 -0.00038 -0.00045 -0.00352 -0.00398 1.57790 A139 1.46316 -0.00022 -0.00051 -0.00302 -0.00352 1.45964 A140 1.64923 -0.00034 -0.00073 -0.00169 -0.00243 1.64680 D1 -0.06147 0.00020 -0.00043 0.00014 -0.00029 -0.06176 D2 -3.12773 -0.00001 -0.00052 -0.00209 -0.00261 -3.13034 D3 2.92549 0.00061 0.00018 0.00463 0.00482 2.93031 D4 -0.14076 0.00041 0.00008 0.00240 0.00249 -0.13827 D5 0.44644 -0.00014 0.00008 0.00150 0.00158 0.44802 D6 -2.55481 -0.00057 -0.00044 -0.00293 -0.00336 -2.55817 D7 2.22453 0.00001 -0.00073 -0.00136 -0.00209 2.22244 D8 -0.95543 -0.00013 0.00030 0.00307 0.00337 -0.95206 D9 -1.05475 0.00036 -0.00022 0.00274 0.00251 -1.05224 D10 2.04847 0.00022 0.00080 0.00717 0.00798 2.05644 D11 3.06322 -0.00021 -0.00181 -0.00041 -0.00222 3.06100 D12 1.01778 -0.00009 -0.00160 -0.00050 -0.00210 1.01567 D13 -0.98362 -0.00012 -0.00123 -0.00021 -0.00144 -0.98507 D14 1.00430 0.00004 -0.00140 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-0.00159 3.12888 D194 -1.05091 -0.00002 -0.00007 -0.00196 -0.00204 -1.05295 D195 -0.89010 -0.00003 0.00019 -0.00393 -0.00374 -0.89384 D196 -3.02931 -0.00004 -0.00004 -0.00262 -0.00265 -3.03196 D197 1.18952 -0.00001 -0.00002 -0.00263 -0.00265 1.18687 D198 -0.21101 0.00011 -0.00257 0.00534 0.00277 -0.20824 D199 2.98809 0.00028 0.00020 0.00648 0.00669 2.99478 D200 -2.68814 -0.00011 -0.00105 -0.00177 -0.00283 -2.69097 D201 -1.63166 -0.00017 -0.00122 0.00438 0.00317 -1.62849 D202 -1.95603 -0.00018 -0.00121 0.00468 0.00348 -1.95255 D203 -2.26477 -0.00018 -0.00101 0.00475 0.00374 -2.26103 D204 0.78954 0.00016 -0.00274 0.01093 0.00820 0.79774 D205 0.46517 0.00015 -0.00273 0.01124 0.00851 0.47368 D206 0.15643 0.00015 -0.00253 0.01130 0.00877 0.16520 D207 1.12524 0.00006 -0.00002 0.00191 0.00189 1.12713 D208 -3.09578 0.00007 0.00004 0.00191 0.00195 -3.09383 D209 -1.03365 -0.00016 -0.00023 0.00107 0.00084 -1.03281 Item Value Threshold Converged? Maximum Force 0.002298 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.049488 0.001800 NO RMS Displacement 0.008304 0.001200 NO Predicted change in Energy=-3.391321D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 01:30:20 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.866139 0.013555 1.530167 2 6 0 -3.435316 -1.370785 -0.318393 3 6 0 -4.510647 -0.618913 -1.122813 4 6 0 -4.587692 0.862557 -0.707836 5 6 0 -4.310119 1.019868 0.768574 6 1 0 -5.464355 -1.098626 -0.861100 7 1 0 -3.801710 1.404283 -1.251026 8 1 0 -4.416733 2.010461 1.201802 9 1 0 -3.444160 -2.434567 -0.561065 10 8 0 -3.680015 -1.279945 1.083602 11 8 0 -2.125346 -0.828624 -0.488035 12 8 0 -4.331057 -0.823302 -2.504860 13 1 0 -3.716382 -0.155382 -2.860268 14 8 0 -5.778681 1.503658 -1.123194 15 1 0 -6.534273 1.057724 -0.706110 16 6 0 -3.336269 0.214831 2.928307 17 8 0 -3.818570 -0.491060 3.939652 18 8 0 -2.429824 1.014421 3.112540 19 6 0 -4.960373 -1.365791 3.768321 20 1 0 -5.751283 -0.861732 3.207168 21 1 0 -4.656802 -2.283061 3.261742 22 1 0 -5.301891 -1.583436 4.779153 23 6 0 -0.343569 -0.192236 -1.867809 24 6 0 0.976651 -0.906977 0.070176 25 6 0 0.983502 -2.228251 -0.703340 26 6 0 -0.477511 -2.598252 -1.058396 27 6 0 -1.291019 -1.351572 -1.540102 28 1 0 0.312351 -0.494764 -2.693444 29 1 0 1.370351 -3.009525 -0.039798 30 1 0 -0.420578 -3.319714 -1.876997 31 1 0 -1.901829 -1.591665 -2.411261 32 1 0 0.334481 -1.045725 0.952663 33 8 0 0.439765 0.169002 -0.724940 34 8 0 2.183383 -0.477145 0.631453 35 8 0 1.734541 -2.142416 -1.901622 36 1 0 2.660756 -2.360133 -1.670033 37 8 0 -1.125126 -3.253575 0.016382 38 1 0 -1.423035 -2.574994 0.645384 39 6 0 -1.156684 1.008284 -2.348227 40 8 0 -0.870323 2.162688 -1.726082 41 8 0 -1.979740 0.908118 -3.235719 42 6 0 -1.506549 3.347683 -2.280470 43 1 0 -1.037093 4.187470 -1.769624 44 1 0 -1.327674 3.395430 -3.355399 45 1 0 -2.582668 3.325718 -2.093813 46 6 0 3.748266 1.341439 0.303736 47 6 0 5.269405 0.403269 1.852374 48 6 0 4.957301 -1.026930 1.360787 49 6 0 4.450840 -0.994240 -0.080816 50 6 0 3.255864 -0.041556 -0.209585 51 1 0 4.596338 1.653506 -0.313334 52 1 0 4.190635 -1.480057 1.998403 53 1 0 5.258149 -0.605775 -0.717913 54 1 0 2.928136 0.020842 -1.250555 55 1 0 5.434862 0.419318 2.937663 56 8 0 4.158918 1.248635 1.657984 57 8 0 6.382037 0.920711 1.161180 58 1 0 7.008978 0.182598 1.050921 59 8 0 6.148615 -1.822202 1.328411 60 1 0 6.314884 -2.187120 2.212297 61 8 0 4.083900 -2.298246 -0.515872 62 1 0 4.836181 -2.884073 -0.321940 63 6 0 2.629683 2.379955 0.247601 64 8 0 2.472445 3.101968 -0.872670 65 8 0 1.836425 2.532119 1.153885 66 6 0 3.449582 3.129755 -1.932489 67 1 0 3.560221 2.149079 -2.404271 68 1 0 3.054028 3.835534 -2.662587 69 1 0 4.414867 3.489601 -1.566233 70 19 0 -0.660908 1.834042 1.234443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1412880 0.0577164 0.0560823 Leave Link 202 at Fri Oct 17 01:30:20 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5994.2468099767 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 01:30:20 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= 668 RedAO= T EigKep= 1.10D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 647 647 647 647 647 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 01:30:22 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 01:30:22 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.001253 -0.000402 0.001482 Rot= 1.000000 0.000120 -0.000014 0.000121 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81448170068 Leave Link 401 at Fri Oct 17 01:30:34 2014, MaxMem= 1048576000 cpu: 96.2 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99717073568 DIIS: error= 4.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99717073568 IErMin= 1 ErrMin= 4.22D-04 ErrMax= 4.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-04 BMatP= 2.26D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 RMSDP=3.81D-05 MaxDP=2.31D-03 OVMax= 3.07D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.81D-05 CP: 1.00D+00 E= -2771.99758714885 Delta-E= -0.000416413168 Rises=F Damp=F DIIS: error= 5.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99758714885 IErMin= 2 ErrMin= 5.98D-05 ErrMax= 5.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-06 BMatP= 2.26D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-01 0.106D+01 Coeff: -0.557D-01 0.106D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.50D-06 MaxDP=4.64D-04 DE=-4.16D-04 OVMax= 7.22D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.10D-06 CP: 1.00D+00 1.06D+00 E= -2771.99758527417 Delta-E= 0.000001874687 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99758714885 IErMin= 2 ErrMin= 5.98D-05 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 4.88D-06 IDIUse=3 WtCom= 4.97D-01 WtEn= 5.03D-01 Coeff-Com: -0.506D-01 0.668D+00 0.383D+00 Coeff-En: 0.000D+00 0.582D+00 0.418D+00 Coeff: -0.251D-01 0.625D+00 0.400D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.95D-06 MaxDP=4.75D-04 DE= 1.87D-06 OVMax= 7.03D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 1.00D+00 1.08D+00 3.92D-01 E= -2771.99759293471 Delta-E= -0.000007660541 Rises=F Damp=F DIIS: error= 3.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99759293471 IErMin= 4 ErrMin= 3.06D-05 ErrMax= 3.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-07 BMatP= 4.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-01 0.210D+00 0.244D+00 0.565D+00 Coeff: -0.186D-01 0.210D+00 0.244D+00 0.565D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=1.49D-04 DE=-7.66D-06 OVMax= 2.04D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.57D-07 CP: 1.00D+00 1.08D+00 4.81D-01 6.86D-01 E= -2771.99759350919 Delta-E= -0.000000574488 Rises=F Damp=F DIIS: error= 6.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99759350919 IErMin= 5 ErrMin= 6.72D-06 ErrMax= 6.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 8.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-02 0.551D-01 0.111D+00 0.361D+00 0.479D+00 Coeff: -0.586D-02 0.551D-01 0.111D+00 0.361D+00 0.479D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.42D-07 MaxDP=3.61D-05 DE=-5.74D-07 OVMax= 4.36D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.33D-07 CP: 1.00D+00 1.08D+00 4.91D-01 7.47D-01 6.05D-01 E= -2771.99759358293 Delta-E= -0.000000073736 Rises=F Damp=F DIIS: error= 9.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99759358293 IErMin= 6 ErrMin= 9.69D-07 ErrMax= 9.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-09 BMatP= 1.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-03-0.195D-02 0.187D-01 0.881D-01 0.194D+00 0.702D+00 Coeff: -0.311D-03-0.195D-02 0.187D-01 0.881D-01 0.194D+00 0.702D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=8.11D-06 DE=-7.37D-08 OVMax= 1.32D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.51D-08 CP: 1.00D+00 1.08D+00 4.94D-01 7.59D-01 6.35D-01 CP: 7.69D-01 E= -2771.99759358433 Delta-E= -0.000000001402 Rises=F Damp=F DIIS: error= 6.58D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99759358433 IErMin= 7 ErrMin= 6.58D-07 ErrMax= 6.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-10 BMatP= 2.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-03-0.655D-02 0.103D-02 0.205D-01 0.730D-01 0.419D+00 Coeff-Com: 0.493D+00 Coeff: 0.348D-03-0.655D-02 0.103D-02 0.205D-01 0.730D-01 0.419D+00 Coeff: 0.493D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.32D-08 MaxDP=4.22D-06 DE=-1.40D-09 OVMax= 6.16D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.52D-08 CP: 1.00D+00 1.08D+00 4.94D-01 7.60D-01 6.46D-01 CP: 8.14D-01 5.74D-01 E= -2771.99759358524 Delta-E= -0.000000000908 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99759358524 IErMin= 8 ErrMin= 2.44D-07 ErrMax= 2.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-11 BMatP= 7.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-03-0.376D-02-0.129D-02 0.336D-02 0.235D-01 0.176D+00 Coeff-Com: 0.289D+00 0.513D+00 Coeff: 0.241D-03-0.376D-02-0.129D-02 0.336D-02 0.235D-01 0.176D+00 Coeff: 0.289D+00 0.513D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=1.41D-06 DE=-9.08D-10 OVMax= 2.52D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.08D+00 4.94D-01 7.60D-01 6.47D-01 CP: 8.27D-01 6.23D-01 6.54D-01 E= -2771.99759358504 Delta-E= 0.000000000196 Rises=F Damp=F DIIS: error= 7.93D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2771.99759358524 IErMin= 9 ErrMin= 7.93D-08 ErrMax= 7.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-12 BMatP= 7.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.686D-04-0.898D-03-0.821D-03-0.152D-02 0.443D-03 0.243D-01 Coeff-Com: 0.725D-01 0.297D+00 0.609D+00 Coeff: 0.686D-04-0.898D-03-0.821D-03-0.152D-02 0.443D-03 0.243D-01 Coeff: 0.725D-01 0.297D+00 0.609D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.26D-09 MaxDP=5.97D-07 DE= 1.96D-10 OVMax= 8.47D-07 SCF Done: E(RB3LYP) = -2771.99759359 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0072 KE= 2.752227781049D+03 PE=-1.846732964090D+04 EE= 6.948857456294D+03 Leave Link 502 at Fri Oct 17 01:33:08 2014, MaxMem= 1048576000 cpu: 1228.3 (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 Fri Oct 17 01:33:09 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 01:33:09 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 Fri Oct 17 01:34:04 2014, MaxMem= 1048576000 cpu: 438.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.01816976D-01 4.23666665D-01 6.70621586D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353468 -0.000350952 0.000092539 2 6 0.000054058 -0.000034581 -0.000286864 3 6 -0.000048973 -0.000113743 0.000142412 4 6 0.000267273 -0.000189895 0.000051565 5 6 0.000040006 0.000096633 0.000072004 6 1 -0.000036272 0.000061298 -0.000043255 7 1 -0.000024987 -0.000073806 0.000004542 8 1 -0.000038473 0.000023437 -0.000082800 9 1 0.000070808 -0.000024744 0.000082156 10 8 -0.000078341 -0.000163366 0.000090868 11 8 -0.000087042 0.000171470 -0.000104164 12 8 0.000311656 0.000002171 -0.000045666 13 1 -0.000136730 0.000058376 -0.000009280 14 8 -0.000195704 0.000157677 -0.000004797 15 1 0.000032381 -0.000003679 -0.000007910 16 6 -0.000732093 0.001195360 0.000166887 17 8 0.000021846 -0.000483557 -0.000211599 18 8 0.000030721 -0.000456237 0.000224601 19 6 0.000173475 0.000056506 0.000115596 20 1 -0.000000187 -0.000018299 -0.000033971 21 1 -0.000031139 -0.000002747 0.000029305 22 1 -0.000022973 0.000025272 0.000013407 23 6 -0.000203250 0.000166745 -0.000901690 24 6 -0.000079755 0.000208479 -0.000395220 25 6 -0.000374016 -0.000072723 0.000448989 26 6 0.000251384 0.000013341 -0.000168432 27 6 -0.000245410 0.000005214 0.000114273 28 1 -0.000031903 -0.000001366 0.000149697 29 1 0.000139819 0.000080036 -0.000011949 30 1 0.000017736 -0.000081463 0.000098184 31 1 -0.000030463 -0.000000238 -0.000019084 32 1 0.000041914 0.000134049 0.000038265 33 8 -0.000118424 -0.000093063 0.000747456 34 8 0.000372351 -0.000186997 -0.000182065 35 8 0.000329136 0.000033076 -0.000193715 36 1 -0.000069829 -0.000073345 0.000047767 37 8 -0.000251282 -0.000035250 -0.000118659 38 1 0.000101517 -0.000035999 0.000029417 39 6 0.000489709 -0.000234392 -0.000078439 40 8 0.000324715 0.000274207 -0.000152359 41 8 -0.000234011 0.000038957 0.000188846 42 6 0.000052539 -0.000199266 -0.000040513 43 1 0.000000384 0.000036060 0.000001880 44 1 -0.000003371 0.000118816 -0.000011911 45 1 0.000016121 -0.000035447 0.000029560 46 6 0.000313468 0.000327120 -0.000106655 47 6 0.000108655 -0.000030261 -0.000067455 48 6 -0.000016950 -0.000069649 -0.000032121 49 6 0.000070088 0.000004081 0.000051898 50 6 -0.000250612 0.000039219 0.000265042 51 1 -0.000038931 -0.000101761 0.000094263 52 1 -0.000006706 0.000005290 -0.000001936 53 1 0.000020801 -0.000049559 -0.000002351 54 1 0.000022624 0.000019194 -0.000060291 55 1 -0.000003191 -0.000059032 0.000032881 56 8 -0.000011036 0.000134104 0.000079097 57 8 -0.000067071 -0.000035821 -0.000018463 58 1 0.000001763 0.000019937 0.000044662 59 8 0.000069550 0.000072147 0.000086476 60 1 -0.000037665 -0.000006400 -0.000049003 61 8 -0.000017065 -0.000118408 -0.000072082 62 1 -0.000027754 0.000059650 -0.000026074 63 6 -0.000712796 -0.000681656 0.000206378 64 8 0.000387109 0.000280150 -0.000184137 65 8 -0.000124104 0.000041825 -0.000450757 66 6 -0.000085352 -0.000077481 -0.000077845 67 1 -0.000045918 -0.000036880 0.000068401 68 1 0.000046769 0.000109911 0.000044715 69 1 -0.000029939 0.000094562 -0.000109690 70 19 0.000015876 0.000067692 0.000409173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001195360 RMS 0.000207159 Leave Link 716 at Fri Oct 17 01:34:04 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002347418 RMS 0.000199340 Search for a local minimum. Step number 22 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19934D-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 19 20 21 22 DE= -4.31D-05 DEPred=-3.39D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.98D-02 DXNew= 1.5205D+00 1.7939D-01 Trust test= 1.27D+00 RLast= 5.98D-02 DXMaxT set to 9.04D-01 ITU= 1 1 1 1 1 1 0 1 0 1 0 -1 0 0 1 0 1 0 0 -1 ITU= 1 0 Eigenvalues --- 0.00186 0.00306 0.00439 0.00504 0.00523 Eigenvalues --- 0.00605 0.00709 0.00739 0.00860 0.01089 Eigenvalues --- 0.01117 0.01267 0.01405 0.01445 0.01474 Eigenvalues --- 0.01517 0.01528 0.01558 0.01621 0.01660 Eigenvalues --- 0.01676 0.01738 0.01833 0.01863 0.01945 Eigenvalues --- 0.02056 0.02127 0.02235 0.02275 0.02347 Eigenvalues --- 0.02555 0.02579 0.02904 0.03054 0.03251 Eigenvalues --- 0.03379 0.03511 0.03676 0.03844 0.03916 Eigenvalues --- 0.04023 0.04198 0.04440 0.04519 0.04629 Eigenvalues --- 0.04688 0.04788 0.04909 0.04970 0.05042 Eigenvalues --- 0.05125 0.05159 0.05177 0.05326 0.05471 Eigenvalues --- 0.05566 0.05758 0.05866 0.06195 0.06367 Eigenvalues --- 0.06484 0.06579 0.06583 0.06838 0.06988 Eigenvalues --- 0.07038 0.07101 0.07286 0.07317 0.07572 Eigenvalues --- 0.07797 0.07846 0.07996 0.08152 0.08772 Eigenvalues --- 0.09085 0.09518 0.09617 0.09866 0.10115 Eigenvalues --- 0.10176 0.10305 0.10697 0.10802 0.10859 Eigenvalues --- 0.11141 0.11339 0.12148 0.13216 0.13826 Eigenvalues --- 0.14332 0.14921 0.15194 0.15388 0.15566 Eigenvalues --- 0.15852 0.15923 0.15959 0.15996 0.15999 Eigenvalues --- 0.16001 0.16011 0.16026 0.16049 0.16065 Eigenvalues --- 0.16108 0.16231 0.16287 0.16432 0.17059 Eigenvalues --- 0.17202 0.17742 0.18124 0.18503 0.18913 Eigenvalues --- 0.19051 0.19696 0.20011 0.20087 0.20767 Eigenvalues --- 0.20945 0.21832 0.22547 0.22675 0.23196 Eigenvalues --- 0.24112 0.24264 0.24752 0.24831 0.25249 Eigenvalues --- 0.25473 0.25911 0.26602 0.26783 0.26859 Eigenvalues --- 0.27003 0.27272 0.27945 0.28312 0.29491 Eigenvalues --- 0.30289 0.30834 0.31348 0.31391 0.31439 Eigenvalues --- 0.31526 0.31740 0.31788 0.31804 0.31826 Eigenvalues --- 0.31842 0.31856 0.32056 0.32197 0.32378 Eigenvalues --- 0.33222 0.33683 0.33837 0.33992 0.34052 Eigenvalues --- 0.34066 0.34204 0.34248 0.34365 0.34402 Eigenvalues --- 0.34490 0.34723 0.36826 0.37607 0.38207 Eigenvalues --- 0.38627 0.39581 0.41236 0.41555 0.41843 Eigenvalues --- 0.41965 0.42866 0.43488 0.43701 0.43851 Eigenvalues --- 0.44128 0.44560 0.44808 0.45193 0.45546 Eigenvalues --- 0.45726 0.45994 0.46921 0.47903 0.54582 Eigenvalues --- 0.55302 0.55705 0.56788 0.57535 0.57740 Eigenvalues --- 0.57810 0.58027 0.58217 0.59528 0.64605 Eigenvalues --- 0.81714 0.98107 0.99822 2.16724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.05195789D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.04D-04 SmlDif= 1.00D-05 RMS Error= 0.3866749500D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.42957 -0.19889 -0.31025 -0.00502 0.08459 Iteration 1 RMS(Cart)= 0.00958643 RMS(Int)= 0.00004996 Iteration 2 RMS(Cart)= 0.00006263 RMS(Int)= 0.00000751 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000751 ITry= 1 IFail=0 DXMaxC= 6.62D-02 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52815 0.00009 -0.00020 -0.00021 -0.00041 2.52774 R2 2.60974 0.00016 0.00013 0.00015 0.00028 2.61002 R3 2.85096 0.00015 -0.00039 -0.00033 -0.00072 2.85025 R4 2.90842 -0.00021 -0.00009 -0.00004 -0.00013 2.90829 R5 2.06197 0.00000 -0.00028 -0.00016 -0.00044 2.06153 R6 2.69491 0.00042 0.00010 0.00049 0.00059 2.69550 R7 2.69823 0.00012 0.00018 -0.00021 -0.00003 2.69821 R8 2.91097 -0.00001 0.00006 0.00004 0.00010 2.91107 R9 2.07713 0.00000 -0.00016 -0.00016 -0.00032 2.07681 R10 2.66182 0.00006 -0.00010 0.00009 -0.00002 2.66180 R11 2.85441 0.00010 0.00024 -0.00002 0.00022 2.85463 R12 2.07551 -0.00006 -0.00044 -0.00045 -0.00089 2.07462 R13 2.67380 0.00021 0.00030 0.00061 0.00091 2.67472 R14 2.05305 -0.00001 -0.00009 -0.00011 -0.00020 2.05285 R15 2.72306 0.00024 -0.00035 -0.00035 -0.00071 2.72235 R16 1.84213 -0.00004 0.00033 0.00016 0.00049 1.84262 R17 1.83579 -0.00003 0.00007 0.00006 0.00013 1.83592 R18 2.50252 0.00011 0.00003 0.00021 0.00023 2.50276 R19 2.31052 -0.00024 -0.00005 -0.00008 -0.00013 2.31038 R20 2.73732 -0.00016 -0.00015 -0.00024 -0.00039 2.73693 R21 2.06535 0.00001 0.00002 0.00000 0.00002 2.06536 R22 2.06159 -0.00002 -0.00004 -0.00012 -0.00016 2.06143 R23 2.05779 0.00002 0.00003 0.00004 0.00007 2.05787 R24 2.89635 0.00036 0.00040 -0.00030 0.00010 2.89645 R25 2.07304 -0.00013 -0.00015 -0.00045 -0.00059 2.07245 R26 2.70584 0.00041 -0.00004 0.00086 0.00082 2.70666 R27 2.88653 -0.00022 -0.00067 -0.00128 -0.00195 2.88457 R28 2.89328 -0.00014 -0.00011 0.00000 -0.00012 2.89316 R29 2.07906 -0.00001 -0.00023 -0.00022 -0.00045 2.07861 R30 2.72421 -0.00022 -0.00024 -0.00039 -0.00064 2.72357 R31 2.64291 0.00003 0.00052 0.00090 0.00141 2.64432 R32 2.92604 0.00003 -0.00013 0.00020 0.00007 2.92612 R33 2.07038 -0.00001 -0.00002 -0.00009 -0.00011 2.07027 R34 2.67735 0.00026 -0.00005 0.00024 0.00020 2.67755 R35 2.95671 0.00019 0.00068 0.00031 0.00099 2.95770 R36 2.06479 -0.00002 -0.00026 -0.00027 -0.00053 2.06425 R37 2.67515 0.00004 0.00003 0.00007 0.00010 2.67525 R38 2.06114 0.00003 -0.00014 -0.00018 -0.00032 2.06082 R39 2.70389 -0.00015 -0.00027 -0.00061 -0.00088 2.70301 R40 1.85049 -0.00004 0.00017 0.00010 0.00026 1.85076 R41 1.83689 -0.00004 0.00012 0.00002 0.00013 1.83702 R42 2.53654 0.00010 -0.00021 0.00020 -0.00001 2.53653 R43 2.29514 0.00002 0.00003 0.00009 0.00013 2.29527 R44 7.01065 0.00004 0.00661 0.00438 0.01099 7.02164 R45 2.74911 -0.00006 -0.00026 -0.00039 -0.00065 2.74846 R46 5.64284 0.00003 0.00961 0.00814 0.01777 5.66061 R47 2.05850 0.00003 0.00003 0.00007 0.00010 2.05860 R48 2.06123 0.00002 -0.00003 0.00000 -0.00003 2.06120 R49 2.06435 -0.00001 -0.00003 -0.00006 -0.00008 2.06427 R50 7.40638 -0.00002 0.00940 0.00566 0.01507 7.42145 R51 2.93889 -0.00004 -0.00036 -0.00014 -0.00050 2.93839 R52 2.06784 -0.00011 -0.00052 -0.00046 -0.00097 2.06687 R53 2.67997 0.00006 0.00012 0.00033 0.00046 2.68043 R54 2.88633 0.00010 0.00025 -0.00011 0.00015 2.88649 R55 2.91810 0.00003 -0.00022 -0.00035 -0.00057 2.91753 R56 2.07482 0.00003 -0.00008 -0.00005 -0.00013 2.07469 R57 2.66285 0.00011 0.00017 0.00028 0.00046 2.66330 R58 2.66139 -0.00007 -0.00019 -0.00011 -0.00030 2.66109 R59 2.88812 0.00001 -0.00037 -0.00033 -0.00070 2.88743 R60 2.06979 0.00000 -0.00009 -0.00017 -0.00026 2.06954 R61 2.70748 -0.00001 -0.00022 -0.00012 -0.00033 2.70715 R62 2.89822 0.00008 -0.00005 0.00076 0.00071 2.89893 R63 2.07745 0.00000 -0.00016 -0.00019 -0.00034 2.07710 R64 2.68870 0.00010 0.00001 0.00012 0.00014 2.68883 R65 2.06570 0.00005 -0.00002 -0.00002 -0.00004 2.06566 R66 1.84190 -0.00002 -0.00004 0.00003 -0.00001 1.84189 R67 1.83417 -0.00005 0.00006 0.00001 0.00007 1.83424 R68 1.83871 -0.00006 0.00005 -0.00001 0.00005 1.83875 R69 2.53606 0.00039 0.00086 0.00054 0.00140 2.53746 R70 2.29410 -0.00022 -0.00039 -0.00033 -0.00068 2.29342 R71 6.57339 -0.00003 -0.00017 0.00153 0.00132 6.57470 R72 2.72461 -0.00001 0.00030 -0.00001 0.00029 2.72489 R73 4.90255 -0.00016 -0.00439 -0.00577 -0.01011 4.89243 R74 2.06711 0.00000 0.00009 0.00017 0.00025 2.06736 R75 2.05940 0.00003 0.00001 0.00006 0.00007 2.05946 R76 2.06613 -0.00003 -0.00017 -0.00011 -0.00028 2.06585 A1 2.17144 -0.00026 -0.00028 -0.00051 -0.00079 2.17065 A2 2.14572 0.00005 0.00147 0.00061 0.00208 2.14780 A3 1.95767 0.00023 -0.00094 -0.00001 -0.00096 1.95671 A4 1.93303 0.00030 0.00076 0.00112 0.00189 1.93492 A5 1.94210 -0.00023 -0.00062 0.00044 -0.00018 1.94192 A6 1.97514 -0.00067 0.00076 -0.00039 0.00037 1.97551 A7 1.85392 -0.00019 -0.00029 -0.00084 -0.00113 1.85279 A8 1.92965 -0.00017 -0.00043 -0.00096 -0.00139 1.92825 A9 1.82352 0.00101 -0.00033 0.00055 0.00022 1.82374 A10 1.94332 0.00004 0.00012 0.00058 0.00070 1.94402 A11 1.84270 0.00017 -0.00001 0.00028 0.00027 1.84298 A12 1.93142 -0.00022 0.00143 0.00064 0.00208 1.93349 A13 1.88829 -0.00018 -0.00017 0.00065 0.00047 1.88877 A14 1.99352 0.00014 -0.00054 -0.00213 -0.00267 1.99085 A15 1.85554 0.00005 -0.00090 0.00015 -0.00075 1.85480 A16 1.93294 0.00006 0.00047 0.00155 0.00202 1.93497 A17 1.88108 0.00001 0.00041 -0.00078 -0.00037 1.88072 A18 1.98098 0.00001 -0.00038 0.00002 -0.00036 1.98062 A19 1.87605 0.00016 0.00064 0.00040 0.00104 1.87709 A20 1.97624 -0.00023 -0.00097 -0.00097 -0.00194 1.97430 A21 1.80668 0.00000 -0.00007 -0.00035 -0.00042 1.80625 A22 2.14013 0.00002 -0.00034 -0.00024 -0.00058 2.13955 A23 2.08450 0.00007 0.00041 0.00069 0.00110 2.08559 A24 2.05634 -0.00008 0.00002 -0.00035 -0.00034 2.05601 A25 1.98306 0.00032 0.00062 0.00117 0.00180 1.98486 A26 2.07162 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-1.34494 0.00010 -0.00021 -0.00017 -0.00036 -1.34530 D159 2.93888 0.00000 0.00004 -0.00049 -0.00045 2.93844 D160 0.84074 0.00001 0.00031 -0.00038 -0.00007 0.84067 D161 -1.31430 0.00002 0.00043 -0.00027 0.00016 -1.31414 D162 0.92723 0.00001 -0.00012 -0.00069 -0.00081 0.92642 D163 -1.17092 0.00002 0.00015 -0.00059 -0.00044 -1.17135 D164 2.95723 0.00004 0.00027 -0.00047 -0.00020 2.95703 D165 -1.18860 0.00000 0.00077 -0.00077 0.00000 -1.18859 D166 2.99644 0.00001 0.00104 -0.00066 0.00038 2.99682 D167 0.84141 0.00002 0.00116 -0.00054 0.00061 0.84202 D168 -1.02882 0.00001 0.00114 0.00102 0.00216 -1.02666 D169 -3.11306 0.00004 0.00079 0.00111 0.00189 -3.11117 D170 1.09282 0.00002 0.00083 0.00100 0.00182 1.09464 D171 -0.66990 0.00000 -0.00210 -0.00291 -0.00501 -0.67490 D172 1.48454 -0.00004 -0.00158 -0.00353 -0.00511 1.47944 D173 -2.79712 -0.00003 -0.00219 -0.00357 -0.00577 -2.80288 D174 -0.94698 0.00002 -0.00005 0.00092 0.00087 -0.94611 D175 1.10635 0.00002 0.00046 0.00148 0.00194 1.10829 D176 -3.08014 0.00001 0.00092 0.00073 0.00166 -3.07848 D177 1.15963 0.00002 -0.00026 0.00084 0.00058 1.16021 D178 -3.07022 0.00001 0.00025 0.00141 0.00165 -3.06856 D179 -0.97352 0.00001 0.00071 0.00066 0.00137 -0.97215 D180 -3.03340 0.00005 -0.00017 0.00141 0.00124 -3.03217 D181 -0.98007 0.00004 0.00034 0.00197 0.00231 -0.97776 D182 1.11662 0.00004 0.00080 0.00122 0.00203 1.11865 D183 1.46519 0.00001 0.00094 0.00226 0.00320 1.46839 D184 -2.73567 0.00002 0.00110 0.00239 0.00350 -2.73217 D185 -0.67360 0.00004 0.00110 0.00265 0.00375 -0.66986 D186 -1.05461 -0.00001 -0.00006 -0.00118 -0.00123 -1.05585 D187 0.98849 0.00002 0.00006 -0.00072 -0.00065 0.98784 D188 3.08985 -0.00004 -0.00027 -0.00155 -0.00182 3.08803 D189 -3.11235 0.00000 -0.00051 -0.00143 -0.00193 -3.11428 D190 -1.06924 0.00004 -0.00039 -0.00096 -0.00135 -1.07059 D191 1.03211 -0.00002 -0.00072 -0.00180 -0.00252 1.02960 D192 1.08578 0.00004 -0.00041 -0.00117 -0.00158 1.08420 D193 3.12888 0.00007 -0.00029 -0.00070 -0.00099 3.12789 D194 -1.05295 0.00001 -0.00062 -0.00154 -0.00216 -1.05511 D195 -0.89384 -0.00002 -0.00205 -0.00193 -0.00399 -0.89783 D196 -3.03196 -0.00001 -0.00143 -0.00217 -0.00360 -3.03557 D197 1.18687 -0.00001 -0.00147 -0.00246 -0.00394 1.18293 D198 -0.20824 0.00018 0.00124 0.00796 0.00919 -0.19905 D199 2.99478 0.00006 0.00020 0.00465 0.00485 2.99963 D200 -2.69097 -0.00004 -0.00317 0.00053 -0.00262 -2.69359 D201 -1.62849 -0.00009 0.00094 -0.00102 -0.00009 -1.62858 D202 -1.95255 -0.00010 0.00125 -0.00116 0.00008 -1.95247 D203 -2.26103 -0.00009 0.00157 -0.00069 0.00086 -2.26017 D204 0.79774 0.00003 0.00490 0.00544 0.01034 0.80808 D205 0.47368 0.00002 0.00521 0.00530 0.01050 0.48418 D206 0.16520 0.00003 0.00553 0.00577 0.01129 0.17649 D207 1.12713 0.00001 0.00157 0.00070 0.00228 1.12940 D208 -3.09383 0.00004 0.00166 0.00095 0.00261 -3.09123 D209 -1.03281 -0.00008 0.00093 0.00024 0.00118 -1.03164 Item Value Threshold Converged? Maximum Force 0.002347 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.066173 0.001800 NO RMS Displacement 0.009580 0.001200 NO Predicted change in Energy=-3.170601D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 01:34:04 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.872701 0.016629 1.531101 2 6 0 -3.434624 -1.369112 -0.316948 3 6 0 -4.507496 -0.618295 -1.125496 4 6 0 -4.591251 0.862320 -0.708586 5 6 0 -4.316274 1.021836 0.768190 6 1 0 -5.461232 -1.101405 -0.870947 7 1 0 -3.808664 1.407920 -1.251847 8 1 0 -4.427426 2.012365 1.200156 9 1 0 -3.441245 -2.433296 -0.556872 10 8 0 -3.683962 -1.276616 1.084440 11 8 0 -2.123942 -0.827654 -0.483182 12 8 0 -4.321315 -0.816245 -2.507599 13 1 0 -3.700848 -0.149430 -2.855653 14 8 0 -5.785766 1.498302 -1.123334 15 1 0 -6.539167 1.047723 -0.707120 16 6 0 -3.349409 0.215611 2.931635 17 8 0 -3.837927 -0.490062 3.940306 18 8 0 -2.442053 1.012676 3.121756 19 6 0 -4.978492 -1.365433 3.765758 20 1 0 -5.759564 -0.870692 3.182934 21 1 0 -4.668160 -2.291712 3.280291 22 1 0 -5.336909 -1.565089 4.774492 23 6 0 -0.341194 -0.193042 -1.862558 24 6 0 0.978821 -0.908873 0.074978 25 6 0 0.981770 -2.230962 -0.697044 26 6 0 -0.479321 -2.599309 -1.053667 27 6 0 -1.290905 -1.350824 -1.535648 28 1 0 0.316722 -0.496642 -2.685790 29 1 0 1.368008 -3.011187 -0.032010 30 1 0 -0.422546 -3.321805 -1.870991 31 1 0 -1.901245 -1.589460 -2.407322 32 1 0 0.340764 -1.046006 0.960400 33 8 0 0.439403 0.167629 -0.717098 34 8 0 2.189566 -0.482553 0.632137 35 8 0 1.733729 -2.149510 -1.895178 36 1 0 2.660288 -2.364670 -1.661994 37 8 0 -1.130187 -3.253811 0.019714 38 1 0 -1.425408 -2.575376 0.650246 39 6 0 -1.150826 1.007972 -2.344339 40 8 0 -0.860609 2.163312 -1.725741 41 8 0 -1.978295 0.906724 -3.227689 42 6 0 -1.495151 3.347816 -2.282196 43 1 0 -1.029401 4.188130 -1.768715 44 1 0 -1.310800 3.396932 -3.356122 45 1 0 -2.572101 3.324720 -2.100802 46 6 0 3.749646 1.338369 0.298691 47 6 0 5.277951 0.403753 1.843158 48 6 0 4.967201 -1.027238 1.353979 49 6 0 4.455884 -0.997205 -0.085575 50 6 0 3.258924 -0.046044 -0.211605 51 1 0 4.593965 1.652123 -0.321750 52 1 0 4.203447 -1.481027 1.994381 53 1 0 5.260617 -0.609682 -0.726179 54 1 0 2.929467 0.015253 -1.252073 55 1 0 5.446551 0.420906 2.927877 56 8 0 4.166276 1.248600 1.651571 57 8 0 6.387073 0.922374 1.147545 58 1 0 7.017093 0.186512 1.039860 59 8 0 6.160355 -1.819336 1.319407 60 1 0 6.328351 -2.185233 2.202604 61 8 0 4.088152 -2.302154 -0.517360 62 1 0 4.842556 -2.887000 -0.328661 63 6 0 2.626917 2.372794 0.247832 64 8 0 2.468143 3.105402 -0.866215 65 8 0 1.833384 2.516622 1.154753 66 6 0 3.441411 3.140502 -1.929579 67 1 0 3.544982 2.163686 -2.411181 68 1 0 3.046048 3.855941 -2.650374 69 1 0 4.409964 3.493265 -1.565510 70 19 0 -0.662613 1.835027 1.245089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1413506 0.0576190 0.0559984 Leave Link 202 at Fri Oct 17 01:34:04 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5992.5590993732 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 01:34:04 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= 668 RedAO= T EigKep= 1.10D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 646 646 646 646 646 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 01:34:05 2014, MaxMem= 1048576000 cpu: 12.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 01:34:06 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.000435 -0.000890 0.001827 Rot= 1.000000 -0.000090 -0.000054 0.000054 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81489036574 Leave Link 401 at Fri Oct 17 01:34:18 2014, MaxMem= 1048576000 cpu: 96.0 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99718051823 DIIS: error= 3.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99718051823 IErMin= 1 ErrMin= 3.98D-04 ErrMax= 3.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-04 BMatP= 2.37D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 RMSDP=3.89D-05 MaxDP=2.65D-03 OVMax= 3.16D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.89D-05 CP: 1.00D+00 E= -2771.99761998495 Delta-E= -0.000439466725 Rises=F Damp=F DIIS: error= 5.62D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99761998495 IErMin= 2 ErrMin= 5.62D-05 ErrMax= 5.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-06 BMatP= 2.37D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-01 0.105D+01 Coeff: -0.461D-01 0.105D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=8.86D-06 MaxDP=5.40D-04 DE=-4.39D-04 OVMax= 8.54D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.51D-06 CP: 1.00D+00 1.06D+00 E= -2771.99761340681 Delta-E= 0.000006578144 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99761998495 IErMin= 2 ErrMin= 5.62D-05 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-05 BMatP= 6.35D-06 IDIUse=3 WtCom= 4.89D-01 WtEn= 5.11D-01 Coeff-Com: -0.523D-01 0.695D+00 0.357D+00 Coeff-En: 0.000D+00 0.667D+00 0.333D+00 Coeff: -0.256D-01 0.681D+00 0.345D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.60D-06 MaxDP=4.78D-04 DE= 6.58D-06 OVMax= 6.83D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.33D-06 CP: 1.00D+00 1.08D+00 4.06D-01 E= -2771.99762733674 Delta-E= -0.000013929935 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99762733674 IErMin= 4 ErrMin= 1.66D-05 ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-07 BMatP= 6.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-01 0.222D+00 0.170D+00 0.628D+00 Coeff: -0.200D-01 0.222D+00 0.170D+00 0.628D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=8.91D-05 DE=-1.39D-05 OVMax= 1.03D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.86D-07 CP: 1.00D+00 1.09D+00 4.40D-01 7.72D-01 E= -2771.99762758571 Delta-E= -0.000000248967 Rises=F Damp=F DIIS: error= 6.77D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99762758571 IErMin= 5 ErrMin= 6.77D-06 ErrMax= 6.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-08 BMatP= 3.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.686D-02 0.653D-01 0.684D-01 0.389D+00 0.485D+00 Coeff: -0.686D-02 0.653D-01 0.684D-01 0.389D+00 0.485D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.42D-07 MaxDP=3.53D-05 DE=-2.49D-07 OVMax= 3.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.67D-07 CP: 1.00D+00 1.09D+00 4.47D-01 8.30D-01 6.40D-01 E= -2771.99762765315 Delta-E= -0.000000067437 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99762765315 IErMin= 6 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-09 BMatP= 9.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.836D-03 0.342D-02 0.118D-01 0.110D+00 0.230D+00 0.645D+00 Coeff: -0.836D-03 0.342D-02 0.118D-01 0.110D+00 0.230D+00 0.645D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=1.22D-05 DE=-6.74D-08 OVMax= 1.81D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.93D-08 CP: 1.00D+00 1.09D+00 4.49D-01 8.46D-01 6.80D-01 CP: 6.85D-01 E= -2771.99762765575 Delta-E= -0.000000002603 Rises=F Damp=F DIIS: error= 6.00D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99762765575 IErMin= 7 ErrMin= 6.00D-07 ErrMax= 6.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 4.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-03-0.559D-02-0.405D-03 0.264D-01 0.908D-01 0.405D+00 Coeff-Com: 0.484D+00 Coeff: 0.254D-03-0.559D-02-0.405D-03 0.264D-01 0.908D-01 0.405D+00 Coeff: 0.484D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.68D-08 MaxDP=7.03D-06 DE=-2.60D-09 OVMax= 9.59D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.22D-08 CP: 1.00D+00 1.09D+00 4.50D-01 8.47D-01 6.86D-01 CP: 7.57D-01 5.31D-01 E= -2771.99762765701 Delta-E= -0.000000001264 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99762765701 IErMin= 8 ErrMin= 1.68D-07 ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-03-0.369D-02-0.156D-02 0.375D-02 0.284D-01 0.170D+00 Coeff-Com: 0.283D+00 0.520D+00 Coeff: 0.234D-03-0.369D-02-0.156D-02 0.375D-02 0.284D-01 0.170D+00 Coeff: 0.283D+00 0.520D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=1.64D-06 DE=-1.26D-09 OVMax= 2.19D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 1.09D+00 4.49D-01 8.47D-01 6.89D-01 CP: 7.65D-01 5.98D-01 7.01D-01 E= -2771.99762765695 Delta-E= 0.000000000062 Rises=F Damp=F DIIS: error= 6.08D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2771.99762765701 IErMin= 9 ErrMin= 6.08D-08 ErrMax= 6.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-12 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.823D-04-0.110D-02-0.712D-03-0.142D-02 0.237D-02 0.326D-01 Coeff-Com: 0.796D-01 0.264D+00 0.625D+00 Coeff: 0.823D-04-0.110D-02-0.712D-03-0.142D-02 0.237D-02 0.326D-01 Coeff: 0.796D-01 0.264D+00 0.625D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.28D-09 MaxDP=3.99D-07 DE= 6.18D-11 OVMax= 5.65D-07 SCF Done: E(RB3LYP) = -2771.99762766 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0072 KE= 2.752229519255D+03 PE=-1.846397947924D+04 EE= 6.947193232952D+03 Leave Link 502 at Fri Oct 17 01:36:52 2014, MaxMem= 1048576000 cpu: 1233.3 (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 Fri Oct 17 01:36:53 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 01:36:53 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 Fri Oct 17 01:37:48 2014, MaxMem= 1048576000 cpu: 436.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.18310061D-01 4.39444040D-01 6.76463557D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243724 -0.000745773 -0.000126683 2 6 0.000014241 0.000154810 0.000071237 3 6 -0.000119437 0.000082576 -0.000047994 4 6 -0.000176972 -0.000006911 0.000346926 5 6 0.000057555 0.000099622 -0.000097119 6 1 -0.000083897 0.000043426 0.000070056 7 1 0.000213725 0.000075564 -0.000089706 8 1 -0.000005424 0.000075237 -0.000026952 9 1 -0.000094835 -0.000128405 -0.000059044 10 8 -0.000013012 -0.000236840 0.000078381 11 8 -0.000246591 0.000299704 -0.000145268 12 8 0.000419216 -0.000183484 0.000021799 13 1 -0.000306256 -0.000103486 -0.000049052 14 8 -0.000110357 0.000019553 -0.000029317 15 1 0.000102666 0.000035026 -0.000019792 16 6 -0.000651000 0.001123592 0.000407383 17 8 0.000028002 -0.000488531 -0.000165040 18 8 0.000174336 -0.000264439 -0.000023715 19 6 0.000112864 0.000229421 0.000012256 20 1 0.000031243 -0.000006572 -0.000041040 21 1 0.000034879 -0.000073141 -0.000041380 22 1 -0.000011292 -0.000001136 0.000008121 23 6 0.000082239 0.000018769 -0.000357511 24 6 0.000134699 0.000224924 -0.000174427 25 6 -0.000238716 -0.000185352 0.000270951 26 6 0.000088658 0.000237270 0.000144303 27 6 0.000282085 -0.000193715 0.000063937 28 1 0.000053883 -0.000116739 -0.000022751 29 1 0.000012369 -0.000044467 0.000046026 30 1 0.000058960 -0.000023281 -0.000151758 31 1 -0.000132028 -0.000073521 -0.000026210 32 1 -0.000094253 0.000064545 0.000095989 33 8 0.000078544 -0.000094148 0.000571768 34 8 0.000078299 -0.000349184 -0.000329442 35 8 0.000336977 0.000207160 -0.000187383 36 1 -0.000116064 -0.000120911 -0.000019855 37 8 -0.000152356 -0.000034548 0.000055319 38 1 0.000156330 -0.000052140 -0.000029761 39 6 -0.000066012 -0.000032117 0.000338210 40 8 0.000514394 0.000082835 -0.000329972 41 8 -0.000058285 0.000316826 -0.000114077 42 6 -0.000045714 -0.000011685 0.000016679 43 1 0.000041458 -0.000037832 0.000018662 44 1 -0.000037530 0.000083512 -0.000056786 45 1 -0.000009043 -0.000028823 -0.000007661 46 6 0.000118235 0.000234730 -0.000009552 47 6 0.000004024 0.000294451 -0.000148879 48 6 -0.000155364 -0.000004831 0.000076728 49 6 -0.000085342 -0.000011234 0.000011028 50 6 -0.000125321 0.000025142 0.000174119 51 1 0.000150641 0.000073831 -0.000151758 52 1 -0.000055829 -0.000075795 0.000059810 53 1 0.000048342 0.000083818 -0.000043132 54 1 -0.000051931 0.000016781 -0.000095217 55 1 0.000055736 -0.000043269 0.000085037 56 8 -0.000059320 -0.000178151 0.000088666 57 8 0.000122653 0.000022397 0.000002703 58 1 -0.000029017 0.000008015 0.000011480 59 8 0.000121388 -0.000069823 0.000107922 60 1 -0.000047226 0.000024916 -0.000091425 61 8 -0.000037011 -0.000160529 -0.000072070 62 1 -0.000073836 0.000109624 -0.000017973 63 6 -0.000266865 0.000069301 -0.000444362 64 8 0.000615272 -0.000059086 0.000107399 65 8 -0.000316710 0.000064804 0.000004983 66 6 -0.000264529 -0.000215105 -0.000074175 67 1 0.000058518 0.000082124 0.000017488 68 1 -0.000052694 -0.000012901 -0.000012121 69 1 0.000032670 0.000003939 0.000133730 70 19 -0.000288753 -0.000120339 0.000411269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001123592 RMS 0.000191928 Leave Link 716 at Fri Oct 17 01:37:48 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 0.000475630 RMS 0.000113608 Search for a local minimum. Step number 23 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11361D-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 19 20 21 22 23 DE= -3.41D-05 DEPred=-3.17D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.41D-02 DXNew= 1.5205D+00 2.5225D-01 Trust test= 1.07D+00 RLast= 8.41D-02 DXMaxT set to 9.04D-01 ITU= 1 1 1 1 1 1 1 0 1 0 1 0 -1 0 0 1 0 1 0 0 ITU= -1 1 0 Eigenvalues --- 0.00161 0.00272 0.00439 0.00502 0.00535 Eigenvalues --- 0.00596 0.00704 0.00735 0.00830 0.01099 Eigenvalues --- 0.01122 0.01238 0.01371 0.01441 0.01494 Eigenvalues --- 0.01507 0.01531 0.01541 0.01619 0.01661 Eigenvalues --- 0.01679 0.01749 0.01856 0.01928 0.01980 Eigenvalues --- 0.02073 0.02125 0.02248 0.02301 0.02372 Eigenvalues --- 0.02529 0.02598 0.02900 0.03038 0.03275 Eigenvalues --- 0.03369 0.03483 0.03677 0.03847 0.03895 Eigenvalues --- 0.04000 0.04175 0.04466 0.04527 0.04601 Eigenvalues --- 0.04709 0.04791 0.04880 0.04963 0.05050 Eigenvalues --- 0.05125 0.05173 0.05180 0.05329 0.05473 Eigenvalues --- 0.05571 0.05761 0.05866 0.06212 0.06353 Eigenvalues --- 0.06475 0.06578 0.06585 0.06801 0.06952 Eigenvalues --- 0.07044 0.07063 0.07264 0.07312 0.07527 Eigenvalues --- 0.07671 0.07849 0.07872 0.08313 0.08744 Eigenvalues --- 0.09100 0.09518 0.09674 0.09779 0.10138 Eigenvalues --- 0.10213 0.10316 0.10699 0.10790 0.10856 Eigenvalues --- 0.11251 0.11332 0.12272 0.13416 0.13866 Eigenvalues --- 0.14319 0.14919 0.14966 0.15404 0.15532 Eigenvalues --- 0.15855 0.15910 0.15958 0.15996 0.15999 Eigenvalues --- 0.16001 0.16013 0.16029 0.16045 0.16068 Eigenvalues --- 0.16142 0.16234 0.16394 0.16604 0.17129 Eigenvalues --- 0.17263 0.17891 0.18156 0.18536 0.18911 Eigenvalues --- 0.19187 0.19690 0.19999 0.20064 0.20528 Eigenvalues --- 0.20894 0.21766 0.22525 0.22748 0.23239 Eigenvalues --- 0.24037 0.24253 0.24775 0.24916 0.25364 Eigenvalues --- 0.25471 0.25925 0.26627 0.26747 0.26931 Eigenvalues --- 0.27085 0.27270 0.28091 0.28387 0.29518 Eigenvalues --- 0.30727 0.31211 0.31348 0.31393 0.31512 Eigenvalues --- 0.31659 0.31776 0.31794 0.31804 0.31836 Eigenvalues --- 0.31850 0.31904 0.32055 0.32168 0.33122 Eigenvalues --- 0.33286 0.33763 0.33909 0.33999 0.34065 Eigenvalues --- 0.34081 0.34207 0.34269 0.34367 0.34403 Eigenvalues --- 0.34493 0.35065 0.36880 0.37629 0.38532 Eigenvalues --- 0.39161 0.39665 0.41234 0.41400 0.41951 Eigenvalues --- 0.42251 0.42854 0.43486 0.43680 0.43760 Eigenvalues --- 0.44091 0.44405 0.45116 0.45211 0.45552 Eigenvalues --- 0.45784 0.46188 0.47341 0.47805 0.54609 Eigenvalues --- 0.55380 0.55672 0.56782 0.57535 0.57741 Eigenvalues --- 0.57832 0.58057 0.58218 0.62862 0.65941 Eigenvalues --- 0.82692 0.98125 0.99972 2.08045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.14552406D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.60D-05 SmlDif= 1.00D-05 RMS Error= 0.3242088774D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.97605 0.45401 -0.37647 -0.20042 0.14684 Iteration 1 RMS(Cart)= 0.00845464 RMS(Int)= 0.00003153 Iteration 2 RMS(Cart)= 0.00003921 RMS(Int)= 0.00000772 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000772 ITry= 1 IFail=0 DXMaxC= 3.95D-02 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52774 0.00017 -0.00009 0.00012 0.00004 2.52777 R2 2.61002 0.00002 0.00006 0.00028 0.00034 2.61036 R3 2.85025 0.00014 -0.00022 0.00010 -0.00012 2.85012 R4 2.90829 -0.00009 -0.00020 -0.00017 -0.00037 2.90792 R5 2.06153 0.00014 -0.00008 -0.00019 -0.00027 2.06126 R6 2.69550 0.00012 0.00012 0.00037 0.00050 2.69600 R7 2.69821 0.00026 0.00007 0.00032 0.00038 2.69859 R8 2.91107 0.00010 -0.00001 -0.00014 -0.00015 2.91092 R9 2.07681 0.00007 -0.00002 -0.00014 -0.00016 2.07666 R10 2.66180 0.00008 -0.00008 0.00030 0.00022 2.66203 R11 2.85463 -0.00011 0.00011 -0.00015 -0.00004 2.85459 R12 2.07462 0.00023 -0.00016 -0.00008 -0.00024 2.07438 R13 2.67472 0.00004 0.00021 0.00046 0.00067 2.67538 R14 2.05285 0.00006 -0.00002 -0.00008 -0.00010 2.05275 R15 2.72235 0.00030 -0.00015 0.00020 0.00005 2.72240 R16 1.84262 -0.00025 0.00008 0.00003 0.00012 1.84273 R17 1.83592 -0.00010 0.00000 0.00006 0.00006 1.83598 R18 2.50276 -0.00006 -0.00002 0.00004 0.00002 2.50278 R19 2.31038 -0.00004 -0.00002 -0.00010 -0.00013 2.31025 R20 2.73693 -0.00023 -0.00022 -0.00019 -0.00041 2.73652 R21 2.06536 0.00000 0.00004 -0.00004 -0.00001 2.06536 R22 2.06143 0.00009 0.00003 -0.00005 -0.00002 2.06141 R23 2.05787 0.00001 0.00003 0.00001 0.00004 2.05791 R24 2.89645 0.00036 0.00044 0.00005 0.00048 2.89693 R25 2.07245 0.00008 -0.00008 -0.00018 -0.00026 2.07219 R26 2.70666 0.00032 0.00003 0.00101 0.00103 2.70769 R27 2.88457 0.00029 -0.00029 -0.00048 -0.00077 2.88380 R28 2.89316 -0.00008 0.00012 -0.00033 -0.00021 2.89295 R29 2.07861 0.00012 -0.00007 -0.00010 -0.00017 2.07844 R30 2.72357 -0.00021 -0.00029 -0.00034 -0.00063 2.72294 R31 2.64432 -0.00033 0.00036 0.00031 0.00067 2.64499 R32 2.92612 -0.00018 -0.00011 -0.00033 -0.00043 2.92568 R33 2.07027 0.00006 0.00010 -0.00016 -0.00007 2.07020 R34 2.67755 0.00030 0.00006 0.00044 0.00050 2.67805 R35 2.95770 0.00000 0.00060 -0.00001 0.00059 2.95830 R36 2.06425 0.00013 -0.00005 -0.00021 -0.00026 2.06399 R37 2.67525 0.00006 0.00002 0.00018 0.00019 2.67544 R38 2.06082 0.00011 0.00002 -0.00025 -0.00022 2.06060 R39 2.70301 -0.00014 -0.00024 -0.00049 -0.00073 2.70228 R40 1.85076 -0.00009 0.00009 0.00004 0.00014 1.85089 R41 1.83702 -0.00010 0.00002 0.00003 0.00005 1.83707 R42 2.53653 -0.00004 0.00015 -0.00048 -0.00031 2.53622 R43 2.29527 0.00010 -0.00002 0.00010 0.00008 2.29535 R44 7.02164 -0.00004 0.00155 0.00127 0.00280 7.02444 R45 2.74846 0.00005 -0.00018 -0.00007 -0.00024 2.74821 R46 5.66061 0.00008 0.00162 0.01012 0.01176 5.67237 R47 2.05860 0.00000 0.00005 -0.00002 0.00003 2.05863 R48 2.06120 0.00005 0.00000 0.00004 0.00004 2.06124 R49 2.06427 0.00001 0.00000 -0.00005 -0.00005 2.06422 R50 7.42145 0.00000 0.00091 0.00728 0.00819 7.42964 R51 2.93839 0.00006 -0.00019 0.00011 -0.00008 2.93831 R52 2.06687 0.00023 -0.00025 -0.00019 -0.00044 2.06643 R53 2.68043 0.00005 0.00018 0.00009 0.00027 2.68070 R54 2.88649 0.00000 0.00028 -0.00023 0.00005 2.88654 R55 2.91753 0.00018 -0.00001 -0.00005 -0.00007 2.91746 R56 2.07469 0.00009 0.00003 -0.00006 -0.00002 2.07466 R57 2.66330 -0.00004 0.00010 0.00014 0.00024 2.66355 R58 2.66109 0.00008 -0.00012 0.00003 -0.00009 2.66100 R59 2.88743 0.00011 -0.00012 -0.00022 -0.00034 2.88709 R60 2.06954 0.00010 0.00002 -0.00012 -0.00010 2.06944 R61 2.70715 0.00009 -0.00016 0.00014 -0.00002 2.70713 R62 2.89893 -0.00017 -0.00007 0.00013 0.00006 2.89899 R63 2.07710 0.00009 -0.00002 -0.00014 -0.00017 2.07694 R64 2.68883 0.00010 0.00001 0.00022 0.00023 2.68906 R65 2.06566 0.00011 0.00005 -0.00003 0.00002 2.06568 R66 1.84189 -0.00003 -0.00006 0.00010 0.00004 1.84193 R67 1.83424 -0.00010 -0.00002 0.00004 0.00003 1.83427 R68 1.83875 -0.00013 -0.00003 0.00002 0.00000 1.83875 R69 2.53746 -0.00029 0.00062 -0.00011 0.00051 2.53797 R70 2.29342 0.00023 -0.00021 -0.00007 -0.00023 2.29319 R71 6.57470 0.00018 0.00257 0.00206 0.00457 6.57927 R72 2.72489 -0.00020 0.00014 -0.00010 0.00004 2.72493 R73 4.89243 -0.00014 -0.00337 -0.00266 -0.00597 4.88646 R74 2.06736 -0.00007 0.00007 -0.00008 -0.00001 2.06735 R75 2.05946 0.00002 0.00002 0.00003 0.00005 2.05952 R76 2.06585 0.00007 -0.00009 0.00001 -0.00009 2.06576 A1 2.17065 0.00000 -0.00010 -0.00009 -0.00019 2.17046 A2 2.14780 -0.00028 0.00103 -0.00047 0.00055 2.14835 A3 1.95671 0.00030 -0.00065 0.00065 0.00000 1.95671 A4 1.93492 -0.00007 0.00061 0.00018 0.00079 1.93571 A5 1.94192 0.00002 -0.00047 -0.00057 -0.00104 1.94089 A6 1.97551 -0.00012 0.00012 0.00051 0.00063 1.97614 A7 1.85279 -0.00009 -0.00018 -0.00041 -0.00059 1.85220 A8 1.92825 0.00006 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0.00017 0.00054 -0.00079 -0.00026 -2.78301 D125 -2.73021 0.00017 -0.00125 -0.00214 -0.00339 -2.73360 D126 -2.98887 -0.00010 -0.00129 -0.00780 -0.00909 -2.99796 D127 -0.90472 -0.00015 -0.00137 -0.00836 -0.00972 -0.91444 D128 1.20164 -0.00009 -0.00117 -0.00827 -0.00943 1.19220 D129 -2.65984 0.00006 -0.00095 -0.00261 -0.00356 -2.66340 D130 -1.13004 0.00003 -0.00098 -0.00199 -0.00295 -1.13300 D131 -0.92848 0.00002 -0.00289 -0.00356 -0.00646 -0.93494 D132 -0.73499 0.00005 -0.00184 -0.00284 -0.00469 -0.73968 D133 0.79480 0.00002 -0.00187 -0.00222 -0.00408 0.79072 D134 0.99636 0.00001 -0.00378 -0.00379 -0.00759 0.98877 D135 1.68717 0.00002 -0.00075 -0.00308 -0.00382 1.68335 D136 -3.06622 -0.00001 -0.00077 -0.00246 -0.00322 -3.06943 D137 -2.86466 -0.00001 -0.00269 -0.00402 -0.00672 -2.87138 D138 3.10166 -0.00006 -0.00064 -0.00067 -0.00132 3.10034 D139 1.03572 0.00002 -0.00032 -0.00048 -0.00081 1.03492 D140 -1.05792 0.00000 -0.00006 -0.00028 -0.00034 -1.05826 D141 1.01142 -0.00008 -0.00026 -0.00100 -0.00126 1.01016 D142 -1.05451 0.00000 0.00005 -0.00081 -0.00075 -1.05527 D143 3.13503 -0.00002 0.00032 -0.00061 -0.00029 3.13474 D144 -1.05575 -0.00013 -0.00032 -0.00046 -0.00078 -1.05654 D145 -3.12169 -0.00005 0.00000 -0.00027 -0.00027 -3.12196 D146 1.06785 -0.00006 0.00026 -0.00007 0.00019 1.06804 D147 1.11302 0.00004 -0.00084 0.00010 -0.00074 1.11228 D148 -0.96470 -0.00001 -0.00062 -0.00005 -0.00067 -0.96537 D149 -3.05860 -0.00002 -0.00074 -0.00051 -0.00125 -3.05985 D150 -1.57311 -0.00008 -0.00356 -0.00326 -0.00683 -1.57994 D151 1.50908 0.00000 -0.00441 -0.00235 -0.00678 1.50231 D152 0.75898 0.00002 -0.00053 0.00043 -0.00009 0.75889 D153 0.52685 -0.00010 -0.00347 -0.00325 -0.00672 0.52013 D154 -2.67414 -0.00001 -0.00433 -0.00233 -0.00667 -2.68081 D155 2.85894 0.00000 -0.00045 0.00045 0.00002 2.85896 D156 2.60579 -0.00005 -0.00379 -0.00280 -0.00659 2.59920 D157 -0.59520 0.00004 -0.00464 -0.00189 -0.00655 -0.60174 D158 -1.34530 0.00005 -0.00076 0.00089 0.00015 -1.34516 D159 2.93844 0.00001 0.00015 -0.00021 -0.00006 2.93837 D160 0.84067 0.00000 0.00027 -0.00014 0.00013 0.84079 D161 -1.31414 0.00001 0.00049 -0.00026 0.00023 -1.31391 D162 0.92642 0.00005 -0.00004 -0.00026 -0.00031 0.92611 D163 -1.17135 0.00003 0.00008 -0.00020 -0.00012 -1.17147 D164 2.95703 0.00005 0.00030 -0.00032 -0.00002 2.95701 D165 -1.18859 -0.00002 0.00081 -0.00113 -0.00032 -1.18892 D166 2.99682 -0.00003 0.00093 -0.00107 -0.00014 2.99668 D167 0.84202 -0.00002 0.00114 -0.00118 -0.00004 0.84198 D168 -1.02666 -0.00007 0.00071 0.00046 0.00117 -1.02550 D169 -3.11117 0.00000 0.00042 0.00089 0.00131 -3.10986 D170 1.09464 0.00000 0.00039 0.00075 0.00114 1.09578 D171 -0.67490 0.00001 -0.00134 -0.00151 -0.00284 -0.67774 D172 1.47944 -0.00003 -0.00087 -0.00260 -0.00347 1.47596 D173 -2.80288 0.00003 -0.00127 -0.00209 -0.00336 -2.80624 D174 -0.94611 -0.00003 -0.00007 -0.00026 -0.00033 -0.94644 D175 1.10829 -0.00005 0.00030 -0.00033 -0.00003 1.10827 D176 -3.07848 0.00001 0.00084 -0.00065 0.00019 -3.07829 D177 1.16021 0.00000 -0.00020 -0.00010 -0.00030 1.15991 D178 -3.06856 -0.00001 0.00017 -0.00017 0.00000 -3.06856 D179 -0.97215 0.00005 0.00071 -0.00050 0.00021 -0.97194 D180 -3.03217 -0.00001 -0.00015 0.00012 -0.00003 -3.03220 D181 -0.97776 -0.00003 0.00022 0.00005 0.00027 -0.97749 D182 1.11865 0.00003 0.00076 -0.00028 0.00049 1.11914 D183 1.46839 0.00002 0.00090 0.00177 0.00267 1.47106 D184 -2.73217 0.00001 0.00106 0.00169 0.00274 -2.72943 D185 -0.66986 0.00001 0.00112 0.00166 0.00279 -0.66707 D186 -1.05585 -0.00004 0.00021 0.00070 0.00091 -1.05494 D187 0.98784 0.00001 0.00019 0.00075 0.00095 0.98879 D188 3.08803 -0.00001 0.00003 0.00031 0.00034 3.08837 D189 -3.11428 -0.00002 -0.00021 0.00097 0.00076 -3.11351 D190 -1.07059 0.00003 -0.00023 0.00103 0.00080 -1.06979 D191 1.02960 0.00001 -0.00039 0.00058 0.00020 1.02979 D192 1.08420 0.00001 -0.00015 0.00082 0.00068 1.08488 D193 3.12789 0.00005 -0.00016 0.00088 0.00071 3.12860 D194 -1.05511 0.00003 -0.00032 0.00043 0.00011 -1.05500 D195 -0.89783 -0.00003 -0.00176 -0.00109 -0.00285 -0.90068 D196 -3.03557 -0.00001 -0.00112 -0.00112 -0.00223 -3.03780 D197 1.18293 0.00002 -0.00110 -0.00146 -0.00255 1.18038 D198 -0.19905 0.00013 0.00200 0.00391 0.00590 -0.19315 D199 2.99963 0.00005 0.00281 0.00304 0.00585 3.00548 D200 -2.69359 -0.00002 -0.00099 -0.00001 -0.00099 -2.69458 D201 -1.62858 0.00003 0.00183 -0.00016 0.00166 -1.62691 D202 -1.95247 0.00004 0.00192 -0.00010 0.00181 -1.95066 D203 -2.26017 0.00002 0.00189 0.00020 0.00208 -2.25808 D204 0.80808 -0.00010 0.00468 0.00241 0.00710 0.81518 D205 0.48418 -0.00009 0.00477 0.00247 0.00724 0.49143 D206 0.17649 -0.00011 0.00474 0.00277 0.00752 0.18401 D207 1.12940 -0.00006 0.00058 -0.00138 -0.00080 1.12860 D208 -3.09123 -0.00001 0.00065 -0.00103 -0.00038 -3.09161 D209 -1.03164 -0.00001 0.00010 -0.00137 -0.00128 -1.03291 Item Value Threshold Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.039546 0.001800 NO RMS Displacement 0.008455 0.001200 NO Predicted change in Energy=-2.133013D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 01:37:48 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.874938 0.022615 1.531569 2 6 0 -3.433081 -1.370997 -0.310575 3 6 0 -4.509044 -0.627180 -1.121108 4 6 0 -4.593364 0.855677 -0.712665 5 6 0 -4.318943 1.023543 0.763268 6 1 0 -5.461419 -1.109740 -0.860839 7 1 0 -3.811630 1.398597 -1.259572 8 1 0 -4.433753 2.015873 1.189971 9 1 0 -3.436641 -2.436376 -0.544522 10 8 0 -3.682368 -1.272229 1.090661 11 8 0 -2.123747 -0.826795 -0.480190 12 8 0 -4.327734 -0.833178 -2.502804 13 1 0 -3.709182 -0.168011 -2.857528 14 8 0 -5.789093 1.488530 -1.129897 15 1 0 -6.541602 1.039192 -0.710665 16 6 0 -3.359110 0.227427 2.933961 17 8 0 -3.850438 -0.477599 3.941734 18 8 0 -2.454136 1.026449 3.126768 19 6 0 -4.987093 -1.357263 3.765064 20 1 0 -5.761890 -0.872487 3.165731 21 1 0 -4.668737 -2.289248 3.296013 22 1 0 -5.357835 -1.544244 4.771795 23 6 0 -0.340010 -0.192897 -1.859394 24 6 0 0.980341 -0.911704 0.076650 25 6 0 0.980605 -2.232779 -0.696891 26 6 0 -0.480591 -2.599679 -1.053587 27 6 0 -1.291681 -1.349717 -1.533586 28 1 0 0.319526 -0.497365 -2.680825 29 1 0 1.367164 -3.013660 -0.032873 30 1 0 -0.424048 -3.321021 -1.871760 31 1 0 -1.902333 -1.587127 -2.405227 32 1 0 0.345239 -1.049322 0.964009 33 8 0 0.438418 0.166141 -0.711268 34 8 0 2.193940 -0.488595 0.630933 35 8 0 1.731758 -2.151007 -1.895822 36 1 0 2.658367 -2.367396 -1.663671 37 8 0 -1.132001 -3.256386 0.018249 38 1 0 -1.422609 -2.579545 0.652667 39 6 0 -1.146093 1.009732 -2.341800 40 8 0 -0.850190 2.165265 -1.726627 41 8 0 -1.974550 0.910665 -3.224529 42 6 0 -1.483356 3.350121 -2.283567 43 1 0 -1.020172 4.189919 -1.766894 44 1 0 -1.294232 3.401298 -3.356587 45 1 0 -2.561063 3.326340 -2.106991 46 6 0 3.749189 1.336696 0.299497 47 6 0 5.280559 0.400107 1.839727 48 6 0 4.971906 -1.029883 1.346426 49 6 0 4.459219 -0.996408 -0.092374 50 6 0 3.260154 -0.047228 -0.213602 51 1 0 4.592078 1.653212 -0.321075 52 1 0 4.209477 -1.487029 1.985929 53 1 0 5.262475 -0.605506 -0.732629 54 1 0 2.929144 0.016576 -1.253438 55 1 0 5.450020 0.413725 2.924349 56 8 0 4.167695 1.244421 1.651781 57 8 0 6.388341 0.922374 1.144809 58 1 0 7.020493 0.188350 1.036886 59 8 0 6.166744 -1.819287 1.308872 60 1 0 6.334724 -2.189427 2.190316 61 8 0 4.093090 -2.300668 -0.527984 62 1 0 4.849485 -2.884537 -0.344305 63 6 0 2.624168 2.368876 0.253008 64 8 0 2.466929 3.109720 -0.856126 65 8 0 1.827666 2.503993 1.158500 66 6 0 3.439109 3.150764 -1.920300 67 1 0 3.540395 2.176941 -2.408391 68 1 0 3.044175 3.872057 -2.635517 69 1 0 4.408639 3.500021 -1.555583 70 19 0 -0.668124 1.834053 1.251170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1413471 0.0575310 0.0559705 Leave Link 202 at Fri Oct 17 01:37:48 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5991.0913857461 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 01:37:48 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 1.10D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 646 646 646 646 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 01:37:50 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 01:37:50 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.001177 -0.000353 0.001260 Rot= 1.000000 0.000043 -0.000011 0.000034 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81509581141 Leave Link 401 at Fri Oct 17 01:38:02 2014, MaxMem= 1048576000 cpu: 96.6 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99728843367 DIIS: error= 3.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99728843367 IErMin= 1 ErrMin= 3.04D-04 ErrMax= 3.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-04 BMatP= 1.91D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 RMSDP=3.58D-05 MaxDP=1.99D-03 OVMax= 2.59D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.58D-05 CP: 1.00D+00 E= -2771.99764318463 Delta-E= -0.000354750960 Rises=F Damp=F DIIS: error= 5.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99764318463 IErMin= 2 ErrMin= 5.17D-05 ErrMax= 5.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-06 BMatP= 1.91D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-01 0.106D+01 Coeff: -0.588D-01 0.106D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.37D-06 MaxDP=4.87D-04 DE=-3.55D-04 OVMax= 6.30D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.79D-06 CP: 1.00D+00 1.07D+00 E= -2771.99764243615 Delta-E= 0.000000748478 Rises=F Damp=F DIIS: error= 9.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99764318463 IErMin= 2 ErrMin= 5.17D-05 ErrMax= 9.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-06 BMatP= 3.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-01 0.666D+00 0.384D+00 Coeff: -0.501D-01 0.666D+00 0.384D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=4.01D-04 DE= 7.48D-07 OVMax= 5.80D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 1.00D+00 1.09D+00 4.66D-01 E= -2771.99764803308 Delta-E= -0.000005596932 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99764803308 IErMin= 4 ErrMin= 2.08D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-07 BMatP= 3.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.215D+00 0.210D+00 0.593D+00 Coeff: -0.179D-01 0.215D+00 0.210D+00 0.593D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=9.55D-05 DE=-5.60D-06 OVMax= 1.35D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.47D-07 CP: 1.00D+00 1.09D+00 5.16D-01 7.06D-01 E= -2771.99764828787 Delta-E= -0.000000254789 Rises=F Damp=F DIIS: error= 7.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99764828787 IErMin= 5 ErrMin= 7.94D-06 ErrMax= 7.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-08 BMatP= 3.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-02 0.615D-01 0.880D-01 0.362D+00 0.494D+00 Coeff: -0.564D-02 0.615D-01 0.880D-01 0.362D+00 0.494D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=4.13D-05 DE=-2.55D-07 OVMax= 3.67D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.14D-07 CP: 1.00D+00 1.09D+00 5.25D-01 7.71D-01 6.69D-01 E= -2771.99764833510 Delta-E= -0.000000047232 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99764833510 IErMin= 6 ErrMin= 2.22D-06 ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 6.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-03 0.171D-03 0.139D-01 0.953D-01 0.231D+00 0.660D+00 Coeff: -0.313D-03 0.171D-03 0.139D-01 0.953D-01 0.231D+00 0.660D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=8.86D-06 DE=-4.72D-08 OVMax= 7.29D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.23D-08 CP: 1.00D+00 1.09D+00 5.29D-01 7.86D-01 6.95D-01 CP: 7.47D-01 E= -2771.99764833737 Delta-E= -0.000000002268 Rises=F Damp=F DIIS: error= 5.22D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99764833737 IErMin= 7 ErrMin= 5.22D-07 ErrMax= 5.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-10 BMatP= 3.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-03-0.637D-02-0.143D-02 0.149D-01 0.751D-01 0.351D+00 Coeff-Com: 0.566D+00 Coeff: 0.390D-03-0.637D-02-0.143D-02 0.149D-01 0.751D-01 0.351D+00 Coeff: 0.566D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.72D-08 MaxDP=2.10D-06 DE=-2.27D-09 OVMax= 3.28D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.54D-08 CP: 1.00D+00 1.09D+00 5.29D-01 7.88D-01 7.09D-01 CP: 7.96D-01 6.93D-01 E= -2771.99764833794 Delta-E= -0.000000000569 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99764833794 IErMin= 8 ErrMin= 1.61D-07 ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-11 BMatP= 4.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-03-0.363D-02-0.192D-02 0.479D-03 0.234D-01 0.143D+00 Coeff-Com: 0.322D+00 0.517D+00 Coeff: 0.244D-03-0.363D-02-0.192D-02 0.479D-03 0.234D-01 0.143D+00 Coeff: 0.322D+00 0.517D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=1.01D-06 DE=-5.69D-10 OVMax= 1.70D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.09D+00 5.29D-01 7.88D-01 7.13D-01 CP: 8.11D-01 7.37D-01 7.18D-01 E= -2771.99764833762 Delta-E= 0.000000000315 Rises=F Damp=F DIIS: error= 8.01D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2771.99764833794 IErMin= 9 ErrMin= 8.01D-08 ErrMax= 8.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 5.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.731D-04-0.949D-03-0.925D-03-0.300D-02-0.972D-03 0.171D-01 Coeff-Com: 0.851D-01 0.341D+00 0.562D+00 Coeff: 0.731D-04-0.949D-03-0.925D-03-0.300D-02-0.972D-03 0.171D-01 Coeff: 0.851D-01 0.341D+00 0.562D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.61D-09 MaxDP=4.11D-07 DE= 3.15D-10 OVMax= 8.78D-07 SCF Done: E(RB3LYP) = -2771.99764834 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0072 KE= 2.752226734423D+03 PE=-1.846106211904D+04 EE= 6.945746350534D+03 Leave Link 502 at Fri Oct 17 01:40:35 2014, MaxMem= 1048576000 cpu: 1223.2 (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 Fri Oct 17 01:40:36 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 01:40:36 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 Fri Oct 17 01:41:31 2014, MaxMem= 1048576000 cpu: 438.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.20346012D-01 4.40238307D-01 6.75532768D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134615 -0.000823383 -0.000172975 2 6 0.000022989 0.000214440 0.000193275 3 6 -0.000140324 0.000253583 -0.000092451 4 6 -0.000349561 0.000103054 0.000253974 5 6 0.000066862 0.000040443 -0.000132987 6 1 -0.000101424 -0.000019731 0.000081316 7 1 0.000228860 0.000138565 -0.000140458 8 1 -0.000001596 0.000081748 0.000028404 9 1 -0.000132688 -0.000180794 -0.000145487 10 8 0.000088628 -0.000090652 0.000080550 11 8 -0.000318492 0.000222793 -0.000133753 12 8 0.000694558 -0.000091531 -0.000119217 13 1 -0.000342999 -0.000017876 0.000161131 14 8 0.000039307 -0.000093820 0.000008273 15 1 0.000112550 0.000053172 -0.000036296 16 6 -0.000485951 0.000761125 0.000331889 17 8 0.000027511 -0.000398186 -0.000068958 18 8 0.000135540 -0.000113113 -0.000068936 19 6 0.000031595 0.000249986 -0.000033230 20 1 0.000036626 -0.000007784 -0.000030154 21 1 0.000051267 -0.000086741 -0.000051910 22 1 -0.000000105 -0.000004143 0.000011188 23 6 0.000013414 -0.000070736 0.000143590 24 6 0.000259122 0.000312683 -0.000093288 25 6 -0.000116789 -0.000178138 0.000140212 26 6 -0.000052304 0.000255898 0.000199177 27 6 0.000501718 -0.000258443 0.000099872 28 1 0.000051378 -0.000124560 -0.000086279 29 1 -0.000014263 -0.000115472 0.000044504 30 1 0.000033482 -0.000021092 -0.000257214 31 1 -0.000169509 -0.000092126 -0.000072739 32 1 -0.000116095 0.000006724 0.000142812 33 8 0.000143191 -0.000111686 0.000308274 34 8 -0.000143819 -0.000364247 -0.000323573 35 8 0.000371762 0.000168506 -0.000025853 36 1 -0.000108443 -0.000004498 -0.000063012 37 8 -0.000120986 0.000075403 0.000137922 38 1 0.000182143 -0.000090088 -0.000027969 39 6 -0.000208787 0.000114972 -0.000107377 40 8 0.000461891 0.000142218 -0.000073675 41 8 -0.000234706 -0.000005496 0.000013496 42 6 0.000055976 0.000064633 0.000010751 43 1 0.000045121 -0.000055238 0.000026530 44 1 -0.000069536 0.000071126 -0.000072846 45 1 -0.000013315 -0.000067927 0.000004452 46 6 -0.000018097 0.000236591 0.000109243 47 6 -0.000042941 0.000338091 -0.000105038 48 6 -0.000164757 -0.000015184 0.000109680 49 6 -0.000172806 -0.000077076 -0.000064869 50 6 -0.000055374 -0.000004969 0.000092913 51 1 0.000228508 0.000156887 -0.000234557 52 1 -0.000053205 -0.000094805 0.000090413 53 1 0.000068280 0.000100058 -0.000077056 54 1 -0.000091505 -0.000015594 -0.000104298 55 1 0.000059481 -0.000005816 0.000101565 56 8 0.000011809 -0.000310193 0.000056917 57 8 0.000167059 0.000066631 0.000008148 58 1 -0.000057704 0.000016793 -0.000014814 59 8 0.000128327 -0.000118470 0.000117682 60 1 -0.000052139 0.000047374 -0.000110832 61 8 -0.000028934 -0.000166325 -0.000060873 62 1 -0.000098744 0.000131581 0.000016239 63 6 -0.000096637 0.000126500 -0.000861615 64 8 0.000536883 -0.000105509 0.000279709 65 8 -0.000242023 0.000216000 0.000169008 66 6 -0.000273422 -0.000187084 0.000012981 67 1 0.000090057 0.000100397 -0.000013546 68 1 -0.000106628 -0.000080364 -0.000033389 69 1 0.000068004 -0.000052229 0.000216406 70 19 -0.000351905 -0.000146860 0.000309030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861615 RMS 0.000192571 Leave Link 716 at Fri Oct 17 01:41:31 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 0.000987419 RMS 0.000146224 Search for a local minimum. Step number 24 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14622D-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 19 20 21 22 23 24 DE= -2.07D-05 DEPred=-2.13D-05 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 5.72D-02 DXNew= 1.5205D+00 1.7172D-01 Trust test= 9.70D-01 RLast= 5.72D-02 DXMaxT set to 9.04D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 0 0 1 0 1 0 ITU= 0 -1 1 0 Eigenvalues --- 0.00133 0.00257 0.00430 0.00503 0.00565 Eigenvalues --- 0.00590 0.00687 0.00759 0.00827 0.01098 Eigenvalues --- 0.01126 0.01144 0.01355 0.01438 0.01492 Eigenvalues --- 0.01514 0.01533 0.01541 0.01619 0.01661 Eigenvalues --- 0.01672 0.01753 0.01855 0.01935 0.02019 Eigenvalues --- 0.02067 0.02129 0.02255 0.02318 0.02381 Eigenvalues --- 0.02591 0.02651 0.02896 0.03018 0.03333 Eigenvalues --- 0.03393 0.03460 0.03681 0.03847 0.03891 Eigenvalues --- 0.03999 0.04200 0.04429 0.04529 0.04591 Eigenvalues --- 0.04724 0.04817 0.04959 0.04995 0.05051 Eigenvalues --- 0.05146 0.05170 0.05256 0.05327 0.05488 Eigenvalues --- 0.05594 0.05766 0.05872 0.06253 0.06344 Eigenvalues --- 0.06507 0.06584 0.06587 0.06799 0.06985 Eigenvalues --- 0.07054 0.07154 0.07249 0.07294 0.07506 Eigenvalues --- 0.07544 0.07836 0.07890 0.08485 0.08875 Eigenvalues --- 0.09275 0.09525 0.09585 0.09707 0.10138 Eigenvalues --- 0.10227 0.10321 0.10706 0.10801 0.10854 Eigenvalues --- 0.11256 0.11348 0.12245 0.13372 0.13838 Eigenvalues --- 0.14271 0.14891 0.14960 0.15401 0.15519 Eigenvalues --- 0.15883 0.15957 0.15962 0.15996 0.15999 Eigenvalues --- 0.16002 0.16014 0.16030 0.16042 0.16067 Eigenvalues --- 0.16193 0.16393 0.16518 0.16614 0.17145 Eigenvalues --- 0.17321 0.18007 0.18191 0.18537 0.18997 Eigenvalues --- 0.19173 0.19590 0.19951 0.20049 0.20311 Eigenvalues --- 0.20872 0.21732 0.22610 0.22800 0.23316 Eigenvalues --- 0.23989 0.24402 0.24657 0.24913 0.25203 Eigenvalues --- 0.25792 0.25972 0.26685 0.26725 0.26973 Eigenvalues --- 0.27093 0.27262 0.28045 0.28690 0.29498 Eigenvalues --- 0.30701 0.31345 0.31355 0.31420 0.31561 Eigenvalues --- 0.31675 0.31770 0.31800 0.31809 0.31834 Eigenvalues --- 0.31850 0.31878 0.32056 0.32180 0.33061 Eigenvalues --- 0.33340 0.33763 0.33877 0.33998 0.34062 Eigenvalues --- 0.34075 0.34208 0.34291 0.34397 0.34404 Eigenvalues --- 0.34494 0.34998 0.36978 0.37852 0.38621 Eigenvalues --- 0.39611 0.40479 0.41291 0.41517 0.41944 Eigenvalues --- 0.42398 0.43187 0.43506 0.43677 0.43778 Eigenvalues --- 0.44305 0.44469 0.45133 0.45259 0.45637 Eigenvalues --- 0.45881 0.47058 0.47697 0.49611 0.54599 Eigenvalues --- 0.55528 0.55955 0.56774 0.57534 0.57748 Eigenvalues --- 0.57838 0.58071 0.58219 0.64492 0.68916 Eigenvalues --- 0.83995 0.98198 1.00083 2.13362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.27669575D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.44D-05 SmlDif= 1.00D-05 RMS Error= 0.2845231592D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.09557 0.23285 -0.36878 -0.06372 0.10408 Iteration 1 RMS(Cart)= 0.00684805 RMS(Int)= 0.00002166 Iteration 2 RMS(Cart)= 0.00003152 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000568 ITry= 1 IFail=0 DXMaxC= 4.04D-02 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52777 0.00020 -0.00008 0.00014 0.00006 2.52784 R2 2.61036 -0.00016 0.00007 -0.00019 -0.00012 2.61023 R3 2.85012 0.00009 -0.00017 -0.00019 -0.00036 2.84976 R4 2.90792 -0.00007 -0.00008 -0.00002 -0.00010 2.90783 R5 2.06126 0.00021 -0.00013 0.00033 0.00020 2.06146 R6 2.69600 -0.00002 0.00029 0.00003 0.00032 2.69632 R7 2.69859 -0.00010 -0.00004 -0.00010 -0.00014 2.69845 R8 2.91092 0.00007 -0.00010 0.00029 0.00019 2.91110 R9 2.07666 0.00012 -0.00008 0.00019 0.00011 2.07676 R10 2.66203 0.00002 0.00011 -0.00006 0.00005 2.66208 R11 2.85459 -0.00009 -0.00002 -0.00026 -0.00027 2.85432 R12 2.07438 0.00030 -0.00027 0.00033 0.00006 2.07444 R13 2.67538 -0.00014 0.00035 0.00000 0.00035 2.67573 R14 2.05275 0.00009 -0.00006 0.00015 0.00009 2.05283 R15 2.72240 0.00016 -0.00010 -0.00018 -0.00027 2.72213 R16 1.84273 -0.00029 0.00006 -0.00023 -0.00017 1.84256 R17 1.83598 -0.00013 0.00003 -0.00015 -0.00012 1.83587 R18 2.50278 -0.00005 0.00008 -0.00002 0.00006 2.50284 R19 2.31025 0.00002 -0.00008 0.00003 -0.00005 2.31020 R20 2.73652 -0.00018 -0.00019 -0.00052 -0.00072 2.73580 R21 2.06536 -0.00001 0.00002 -0.00002 -0.00001 2.06535 R22 2.06141 0.00011 -0.00004 0.00021 0.00017 2.06158 R23 2.05791 0.00001 0.00002 0.00006 0.00008 2.05799 R24 2.89693 -0.00012 0.00012 0.00031 0.00044 2.89737 R25 2.07219 0.00013 -0.00022 0.00028 0.00005 2.07225 R26 2.70769 0.00010 0.00048 0.00051 0.00099 2.70868 R27 2.88380 0.00035 -0.00064 0.00044 -0.00019 2.88361 R28 2.89295 -0.00005 -0.00009 -0.00009 -0.00018 2.89277 R29 2.07844 0.00018 -0.00011 0.00030 0.00019 2.07863 R30 2.72294 -0.00024 -0.00032 -0.00046 -0.00078 2.72216 R31 2.64499 -0.00055 0.00043 -0.00034 0.00009 2.64508 R32 2.92568 -0.00001 -0.00005 -0.00035 -0.00041 2.92528 R33 2.07020 0.00010 -0.00003 0.00019 0.00016 2.07036 R34 2.67805 0.00022 0.00024 0.00053 0.00077 2.67882 R35 2.95830 -0.00007 0.00025 -0.00026 -0.00001 2.95828 R36 2.06399 0.00021 -0.00015 0.00029 0.00014 2.06413 R37 2.67544 0.00006 0.00008 0.00005 0.00013 2.67557 R38 2.06060 0.00017 -0.00011 0.00028 0.00017 2.06077 R39 2.70228 -0.00009 -0.00037 -0.00050 -0.00087 2.70141 R40 1.85089 -0.00012 0.00006 -0.00009 -0.00003 1.85086 R41 1.83707 -0.00013 0.00002 -0.00013 -0.00011 1.83697 R42 2.53622 0.00009 0.00016 -0.00013 0.00004 2.53626 R43 2.29535 0.00015 0.00000 0.00015 0.00015 2.29550 R44 7.02444 0.00003 0.00039 0.00296 0.00333 7.02777 R45 2.74821 0.00006 -0.00018 0.00005 -0.00012 2.74809 R46 5.67237 0.00001 0.00158 0.01187 0.01348 5.68585 R47 2.05863 -0.00001 0.00005 -0.00002 0.00003 2.05866 R48 2.06124 0.00006 -0.00001 0.00015 0.00014 2.06138 R49 2.06422 0.00002 -0.00003 -0.00001 -0.00004 2.06418 R50 7.42964 -0.00004 0.00001 0.01004 0.01005 7.43969 R51 2.93831 0.00018 -0.00008 0.00039 0.00031 2.93862 R52 2.06643 0.00036 -0.00030 0.00037 0.00007 2.06650 R53 2.68070 0.00006 0.00018 0.00004 0.00021 2.68092 R54 2.88654 0.00002 0.00003 0.00008 0.00011 2.88665 R55 2.91746 0.00025 -0.00014 0.00054 0.00041 2.91787 R56 2.07466 0.00011 -0.00002 0.00020 0.00019 2.07485 R57 2.66355 -0.00012 0.00016 -0.00018 -0.00002 2.66352 R58 2.66100 0.00012 -0.00011 0.00003 -0.00008 2.66092 R59 2.88709 0.00017 -0.00018 0.00032 0.00014 2.88722 R60 2.06944 0.00013 -0.00008 0.00022 0.00014 2.06958 R61 2.70713 0.00010 -0.00007 0.00008 0.00001 2.70714 R62 2.89899 -0.00020 0.00025 -0.00037 -0.00012 2.89887 R63 2.07694 0.00013 -0.00010 0.00023 0.00013 2.07706 R64 2.68906 0.00008 0.00009 0.00012 0.00021 2.68927 R65 2.06568 0.00013 0.00000 0.00025 0.00025 2.06593 R66 1.84193 -0.00005 0.00000 -0.00010 -0.00010 1.84183 R67 1.83427 -0.00013 0.00001 -0.00016 -0.00015 1.83411 R68 1.83875 -0.00015 -0.00001 -0.00018 -0.00019 1.83856 R69 2.53797 -0.00059 0.00040 -0.00005 0.00034 2.53832 R70 2.29319 0.00037 -0.00019 0.00013 -0.00003 2.29316 R71 6.57927 0.00016 0.00179 -0.00057 0.00119 6.58046 R72 2.72493 -0.00028 0.00002 -0.00028 -0.00027 2.72466 R73 4.88646 -0.00003 -0.00327 -0.00274 -0.00598 4.88048 R74 2.06735 -0.00007 0.00007 -0.00013 -0.00006 2.06729 R75 2.05952 0.00001 0.00003 0.00003 0.00006 2.05958 R76 2.06576 0.00011 -0.00007 0.00011 0.00004 2.06580 A1 2.17046 0.00011 -0.00020 0.00037 0.00017 2.17063 A2 2.14835 -0.00031 0.00037 -0.00052 -0.00016 2.14819 A3 1.95671 0.00021 -0.00002 0.00023 0.00020 1.95691 A4 1.93571 0.00011 0.00068 -0.00003 0.00065 1.93636 A5 1.94089 0.00010 -0.00004 0.00070 0.00066 1.94154 A6 1.97614 -0.00075 0.00003 -0.00086 -0.00083 1.97531 A7 1.85220 -0.00014 -0.00047 -0.00004 -0.00051 1.85169 A8 1.92808 0.00016 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0.00047 -0.00155 -0.00108 2.48654 D107 -1.79204 0.00010 0.00033 -0.00145 -0.00112 -1.79317 D108 0.34206 -0.00001 0.00022 -0.00086 -0.00064 0.34142 D109 0.44204 -0.00021 0.00106 -0.00170 -0.00064 0.44141 D110 2.44556 0.00002 0.00092 -0.00160 -0.00068 2.44488 D111 -1.70352 -0.00009 0.00081 -0.00101 -0.00020 -1.70372 D112 1.40329 -0.00007 -0.00477 -0.00068 -0.00545 1.39785 D113 -0.79069 -0.00011 -0.00482 -0.00064 -0.00546 -0.79615 D114 -2.86154 -0.00009 -0.00484 -0.00040 -0.00523 -2.86677 D115 2.24847 -0.00002 -0.00222 -0.00200 -0.00422 2.24425 D116 -2.01425 0.00005 -0.00195 -0.00211 -0.00406 -2.01830 D117 0.12182 -0.00005 -0.00212 -0.00258 -0.00470 0.11712 D118 3.01276 0.00000 0.00139 -0.00035 0.00103 3.01379 D119 -0.11468 0.00005 -0.00059 0.00286 0.00226 -0.11241 D120 2.77646 -0.00008 0.00046 -0.00302 -0.00255 2.77391 D121 1.24436 -0.00005 0.00009 0.00093 0.00102 1.24538 D122 1.29377 0.00005 -0.00109 0.00013 -0.00096 1.29282 D123 -1.25091 -0.00004 -0.00146 -0.00379 -0.00524 -1.25615 D124 -2.78301 -0.00001 -0.00183 0.00015 -0.00167 -2.78468 D125 -2.73360 0.00009 -0.00302 -0.00064 -0.00365 -2.73725 D126 -2.99796 -0.00005 -0.00247 -0.00748 -0.00995 -3.00791 D127 -0.91444 -0.00007 -0.00260 -0.00791 -0.01049 -0.92493 D128 1.19220 -0.00003 -0.00244 -0.00791 -0.01035 1.18186 D129 -2.66340 0.00007 -0.00120 -0.00272 -0.00392 -2.66731 D130 -1.13300 -0.00006 -0.00229 -0.00108 -0.00337 -1.13637 D131 -0.93494 0.00005 -0.00369 -0.00194 -0.00563 -0.94058 D132 -0.73968 0.00007 -0.00188 -0.00300 -0.00488 -0.74456 D133 0.79072 -0.00006 -0.00297 -0.00136 -0.00433 0.78639 D134 0.98877 0.00005 -0.00437 -0.00222 -0.00660 0.98218 D135 1.68335 0.00002 -0.00116 -0.00332 -0.00448 1.67888 D136 -3.06943 -0.00010 -0.00226 -0.00167 -0.00393 -3.07336 D137 -2.87138 0.00000 -0.00366 -0.00254 -0.00619 -2.87758 D138 3.10034 -0.00008 0.00019 -0.00125 -0.00106 3.09928 D139 1.03492 0.00005 0.00017 -0.00022 -0.00004 1.03488 D140 -1.05826 0.00000 0.00045 -0.00055 -0.00009 -1.05835 D141 1.01016 -0.00009 0.00022 -0.00124 -0.00101 1.00914 D142 -1.05527 0.00004 0.00020 -0.00020 0.00000 -1.05526 D143 3.13474 -0.00001 0.00048 -0.00053 -0.00005 3.13469 D144 -1.05654 -0.00017 0.00063 -0.00165 -0.00102 -1.05756 D145 -3.12196 -0.00005 0.00061 -0.00062 -0.00001 -3.12197 D146 1.06804 -0.00009 0.00089 -0.00095 -0.00006 1.06799 D147 1.11228 0.00004 -0.00062 0.00015 -0.00047 1.11180 D148 -0.96537 -0.00002 -0.00066 0.00001 -0.00065 -0.96602 D149 -3.05985 0.00002 -0.00088 -0.00024 -0.00112 -3.06097 D150 -1.57994 -0.00013 -0.00460 -0.00175 -0.00635 -1.58629 D151 1.50231 0.00003 -0.00344 0.00009 -0.00336 1.49895 D152 0.75889 -0.00009 -0.00016 0.00099 0.00084 0.75973 D153 0.52013 -0.00011 -0.00440 -0.00200 -0.00640 0.51373 D154 -2.68081 0.00005 -0.00324 -0.00015 -0.00340 -2.68421 D155 2.85896 -0.00007 0.00004 0.00074 0.00079 2.85975 D156 2.59920 -0.00007 -0.00451 -0.00172 -0.00623 2.59296 D157 -0.60174 0.00008 -0.00335 0.00012 -0.00324 -0.60498 D158 -1.34516 -0.00004 -0.00007 0.00102 0.00095 -1.34420 D159 2.93837 0.00001 -0.00013 0.00077 0.00063 2.93901 D160 0.84079 -0.00002 -0.00005 0.00064 0.00059 0.84138 D161 -1.31391 0.00000 0.00007 0.00103 0.00110 -1.31281 D162 0.92611 0.00005 -0.00027 0.00084 0.00057 0.92668 D163 -1.17147 0.00002 -0.00018 0.00071 0.00053 -1.17094 D164 2.95701 0.00004 -0.00007 0.00111 0.00104 2.95805 D165 -1.18892 0.00000 -0.00011 0.00127 0.00116 -1.18775 D166 2.99668 -0.00003 -0.00002 0.00114 0.00112 2.99781 D167 0.84198 0.00000 0.00010 0.00153 0.00163 0.84362 D168 -1.02550 -0.00012 0.00056 -0.00057 -0.00002 -1.02551 D169 -3.10986 -0.00004 0.00056 -0.00042 0.00013 -3.10972 D170 1.09578 -0.00002 0.00046 -0.00044 0.00002 1.09580 D171 -0.67774 0.00001 -0.00141 -0.00094 -0.00235 -0.68010 D172 1.47596 0.00001 -0.00161 -0.00058 -0.00219 1.47377 D173 -2.80624 0.00005 -0.00168 -0.00067 -0.00235 -2.80858 D174 -0.94644 -0.00002 0.00038 -0.00035 0.00003 -0.94641 D175 1.10827 -0.00004 0.00071 -0.00016 0.00055 1.10881 D176 -3.07829 0.00003 0.00059 0.00064 0.00123 -3.07706 D177 1.15991 0.00001 0.00033 -0.00020 0.00013 1.16004 D178 -3.06856 -0.00001 0.00065 -0.00001 0.00064 -3.06792 D179 -0.97194 0.00005 0.00053 0.00079 0.00133 -0.97061 D180 -3.03220 -0.00002 0.00055 -0.00045 0.00011 -3.03209 D181 -0.97749 -0.00004 0.00088 -0.00026 0.00062 -0.97687 D182 1.11914 0.00003 0.00076 0.00055 0.00131 1.12044 D183 1.47106 0.00001 0.00122 0.00126 0.00248 1.47354 D184 -2.72943 0.00001 0.00136 0.00138 0.00274 -2.72669 D185 -0.66707 0.00001 0.00144 0.00141 0.00285 -0.66422 D186 -1.05494 -0.00007 -0.00036 0.00024 -0.00012 -1.05505 D187 0.98879 0.00000 -0.00021 0.00006 -0.00015 0.98863 D188 3.08837 0.00001 -0.00051 0.00049 -0.00003 3.08834 D189 -3.11351 -0.00005 -0.00057 -0.00005 -0.00062 -3.11413 D190 -1.06979 0.00001 -0.00042 -0.00023 -0.00065 -1.07045 D191 1.02979 0.00003 -0.00072 0.00020 -0.00053 1.02926 D192 1.08488 -0.00005 -0.00049 -0.00030 -0.00079 1.08409 D193 3.12860 0.00002 -0.00035 -0.00048 -0.00082 3.12778 D194 -1.05500 0.00004 -0.00065 -0.00005 -0.00070 -1.05570 D195 -0.90068 -0.00002 -0.00122 -0.00109 -0.00231 -0.90299 D196 -3.03780 0.00002 -0.00107 -0.00013 -0.00120 -3.03900 D197 1.18038 0.00004 -0.00122 -0.00027 -0.00149 1.17889 D198 -0.19315 0.00007 0.00440 0.00190 0.00629 -0.18686 D199 3.00548 -0.00008 0.00327 0.00009 0.00337 3.00885 D200 -2.69458 0.00007 0.00047 -0.00133 -0.00086 -2.69544 D201 -1.62691 0.00004 -0.00003 0.00008 0.00004 -1.62687 D202 -1.95066 0.00003 -0.00014 0.00026 0.00011 -1.95056 D203 -2.25808 0.00002 -0.00007 0.00053 0.00045 -2.25763 D204 0.81518 -0.00012 0.00357 0.00232 0.00590 0.82108 D205 0.49143 -0.00014 0.00346 0.00250 0.00597 0.49740 D206 0.18401 -0.00015 0.00354 0.00277 0.00631 0.19032 D207 1.12860 -0.00007 0.00002 -0.00217 -0.00215 1.12645 D208 -3.09161 -0.00005 0.00018 -0.00199 -0.00181 -3.09341 D209 -1.03291 0.00003 -0.00035 -0.00211 -0.00245 -1.03537 Item Value Threshold Converged? Maximum Force 0.000987 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.040385 0.001800 NO RMS Displacement 0.006845 0.001200 NO Predicted change in Energy=-1.681112D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 01:41:31 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.879182 0.025979 1.532513 2 6 0 -3.434743 -1.369523 -0.307670 3 6 0 -4.507500 -0.625010 -1.121711 4 6 0 -4.591505 0.858128 -0.713845 5 6 0 -4.320330 1.026855 0.762441 6 1 0 -5.461538 -1.106653 -0.865626 7 1 0 -3.808740 1.400400 -1.259989 8 1 0 -4.436304 2.019647 1.187871 9 1 0 -3.438651 -2.435329 -0.540170 10 8 0 -3.686686 -1.269335 1.093161 11 8 0 -2.124712 -0.826529 -0.475109 12 8 0 -4.320034 -0.830940 -2.502624 13 1 0 -3.700397 -0.165296 -2.854301 14 8 0 -5.786301 1.491803 -1.133126 15 1 0 -6.539530 1.042919 -0.714844 16 6 0 -3.369133 0.231080 2.936768 17 8 0 -3.860143 -0.479761 3.940644 18 8 0 -2.467390 1.032519 3.134445 19 6 0 -4.991487 -1.364321 3.757549 20 1 0 -5.760515 -0.887763 3.144361 21 1 0 -4.663837 -2.298974 3.300146 22 1 0 -5.374147 -1.544481 4.761108 23 6 0 -0.339093 -0.194952 -1.853220 24 6 0 0.980941 -0.914114 0.082586 25 6 0 0.978744 -2.235236 -0.690683 26 6 0 -0.482694 -2.601087 -1.046523 27 6 0 -1.292495 -1.350698 -1.527568 28 1 0 0.322510 -0.501072 -2.672409 29 1 0 1.366102 -3.016150 -0.027030 30 1 0 -0.427196 -3.323401 -1.864008 31 1 0 -1.903162 -1.588349 -2.399247 32 1 0 0.349188 -1.050686 0.972614 33 8 0 0.436870 0.163988 -0.702740 34 8 0 2.197425 -0.493319 0.632408 35 8 0 1.728926 -2.153620 -1.890714 36 1 0 2.655758 -2.370836 -1.660299 37 8 0 -1.134988 -3.256198 0.025844 38 1 0 -1.420507 -2.578920 0.662016 39 6 0 -1.142250 1.008819 -2.337332 40 8 0 -0.839431 2.165679 -1.727998 41 8 0 -1.973779 0.910167 -3.217326 42 6 0 -1.471443 3.350139 -2.286914 43 1 0 -1.010530 4.190148 -1.768520 44 1 0 -1.278274 3.401954 -3.359258 45 1 0 -2.549782 3.325623 -2.114469 46 6 0 3.747451 1.335738 0.297511 47 6 0 5.283860 0.400977 1.833479 48 6 0 4.975986 -1.029555 1.340592 49 6 0 4.460092 -0.996770 -0.097154 50 6 0 3.259607 -0.049047 -0.214899 51 1 0 4.588370 1.654111 -0.324849 52 1 0 4.215531 -1.487873 1.981731 53 1 0 5.261360 -0.605320 -0.739675 54 1 0 2.925946 0.014597 -1.254034 55 1 0 5.456260 0.414302 2.917741 56 8 0 4.169400 1.243901 1.648872 57 8 0 6.388430 0.925731 1.135410 58 1 0 7.022487 0.193484 1.027066 59 8 0 6.171959 -1.817149 1.301110 60 1 0 6.340542 -2.188737 2.181740 61 8 0 4.093181 -2.301300 -0.531661 62 1 0 4.850785 -2.884516 -0.351453 63 6 0 2.619743 2.365182 0.253589 64 8 0 2.462573 3.111167 -0.852324 65 8 0 1.822513 2.496442 1.158987 66 6 0 3.432114 3.155419 -1.918582 67 1 0 3.531987 2.183250 -2.410173 68 1 0 3.035697 3.879509 -2.630195 69 1 0 4.402634 3.503450 -1.555269 70 19 0 -0.672150 1.835465 1.257966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1414027 0.0575182 0.0559594 Leave Link 202 at Fri Oct 17 01:41:31 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5991.1430189392 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 01:41:31 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= 668 RedAO= T EigKep= 1.10D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 647 647 647 647 647 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 01:41:33 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 01:41:33 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.001308 0.000148 0.001903 Rot= 1.000000 0.000024 -0.000025 0.000048 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81502082906 Leave Link 401 at Fri Oct 17 01:41:45 2014, MaxMem= 1048576000 cpu: 96.8 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99743729723 DIIS: error= 2.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99743729723 IErMin= 1 ErrMin= 2.99D-04 ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 1.21D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 RMSDP=2.84D-05 MaxDP=1.65D-03 OVMax= 2.30D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.84D-05 CP: 1.00D+00 E= -2771.99766508048 Delta-E= -0.000227783246 Rises=F Damp=F DIIS: error= 4.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99766508048 IErMin= 2 ErrMin= 4.34D-05 ErrMax= 4.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-06 BMatP= 1.21D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-01 0.105D+01 Coeff: -0.504D-01 0.105D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.10D-06 MaxDP=3.77D-04 DE=-2.28D-04 OVMax= 6.08D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.80D-06 CP: 1.00D+00 1.07D+00 E= -2771.99766281398 Delta-E= 0.000002266497 Rises=F Damp=F DIIS: error= 6.83D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99766508048 IErMin= 2 ErrMin= 4.34D-05 ErrMax= 6.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-06 BMatP= 3.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-01 0.687D+00 0.364D+00 Coeff: -0.515D-01 0.687D+00 0.364D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=3.14D-04 DE= 2.27D-06 OVMax= 4.46D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.77D-06 CP: 1.00D+00 1.08D+00 4.27D-01 E= -2771.99766877317 Delta-E= -0.000005959189 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99766877317 IErMin= 4 ErrMin= 1.67D-05 ErrMax= 1.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 3.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-01 0.229D+00 0.190D+00 0.600D+00 Coeff: -0.192D-01 0.229D+00 0.190D+00 0.600D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=8.60D-07 MaxDP=7.55D-05 DE=-5.96D-06 OVMax= 8.82D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.80D-07 CP: 1.00D+00 1.09D+00 4.62D-01 7.29D-01 E= -2771.99766894801 Delta-E= -0.000000174832 Rises=F Damp=F DIIS: error= 4.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99766894801 IErMin= 5 ErrMin= 4.27D-06 ErrMax= 4.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-08 BMatP= 2.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-02 0.669D-01 0.763D-01 0.362D+00 0.501D+00 Coeff: -0.616D-02 0.669D-01 0.763D-01 0.362D+00 0.501D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.39D-07 MaxDP=2.30D-05 DE=-1.75D-07 OVMax= 2.20D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.80D-07 CP: 1.00D+00 1.09D+00 4.74D-01 7.98D-01 6.33D-01 E= -2771.99766898498 Delta-E= -0.000000036973 Rises=F Damp=F DIIS: error= 6.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99766898498 IErMin= 6 ErrMin= 6.92D-07 ErrMax= 6.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 4.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-03 0.144D-02 0.110D-01 0.902D-01 0.215D+00 0.683D+00 Coeff: -0.452D-03 0.144D-02 0.110D-01 0.902D-01 0.215D+00 0.683D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=9.05D-08 MaxDP=6.29D-06 DE=-3.70D-08 OVMax= 9.21D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 6.45D-08 CP: 1.00D+00 1.09D+00 4.77D-01 8.11D-01 6.81D-01 CP: 7.41D-01 E= -2771.99766898667 Delta-E= -0.000000001688 Rises=F Damp=F DIIS: error= 4.69D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99766898667 IErMin= 7 ErrMin= 4.69D-07 ErrMax= 4.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-10 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D-03-0.704D-02-0.205D-02 0.150D-01 0.762D-01 0.421D+00 Coeff-Com: 0.496D+00 Coeff: 0.422D-03-0.704D-02-0.205D-02 0.150D-01 0.762D-01 0.421D+00 Coeff: 0.496D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=3.34D-06 DE=-1.69D-09 OVMax= 4.97D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.32D-08 CP: 1.00D+00 1.09D+00 4.76D-01 8.13D-01 6.90D-01 CP: 8.15D-01 6.02D-01 E= -2771.99766898712 Delta-E= -0.000000000451 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99766898712 IErMin= 8 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-11 BMatP= 5.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-03-0.437D-02-0.229D-02 0.371D-03 0.246D-01 0.188D+00 Coeff-Com: 0.294D+00 0.499D+00 Coeff: 0.294D-03-0.437D-02-0.229D-02 0.371D-03 0.246D-01 0.188D+00 Coeff: 0.294D+00 0.499D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=1.16D-06 DE=-4.51D-10 OVMax= 1.55D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.73D-09 CP: 1.00D+00 1.09D+00 4.76D-01 8.14D-01 6.92D-01 CP: 8.26D-01 6.63D-01 7.10D-01 E= -2771.99766898727 Delta-E= -0.000000000149 Rises=F Damp=F DIIS: error= 8.27D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99766898727 IErMin= 9 ErrMin= 8.27D-08 ErrMax= 8.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-12 BMatP= 5.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.707D-04-0.893D-03-0.793D-03-0.284D-02-0.263D-02 0.158D-01 Coeff-Com: 0.594D-01 0.289D+00 0.643D+00 Coeff: 0.707D-04-0.893D-03-0.793D-03-0.284D-02-0.263D-02 0.158D-01 Coeff: 0.594D-01 0.289D+00 0.643D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.62D-09 MaxDP=3.18D-07 DE=-1.49D-10 OVMax= 6.05D-07 SCF Done: E(RB3LYP) = -2771.99766899 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0072 KE= 2.752226345304D+03 PE=-1.846117322491D+04 EE= 6.945806191678D+03 Leave Link 502 at Fri Oct 17 01:44:18 2014, MaxMem= 1048576000 cpu: 1221.7 (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 Fri Oct 17 01:44:19 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 17 01:44:19 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 Fri Oct 17 01:45:13 2014, MaxMem= 1048576000 cpu: 435.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.33009251D-01 4.43215883D-01 6.68350307D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032063 -0.000689025 -0.000165173 2 6 0.000035637 0.000136054 0.000381695 3 6 -0.000104267 0.000254593 -0.000123118 4 6 -0.000467446 0.000175938 0.000197589 5 6 0.000110303 0.000032661 -0.000187367 6 1 -0.000052158 0.000007965 0.000115710 7 1 0.000214250 0.000113518 -0.000092521 8 1 0.000033616 0.000022338 0.000069599 9 1 -0.000131434 -0.000086889 -0.000170884 10 8 0.000097335 0.000004694 -0.000053850 11 8 -0.000266522 0.000203795 -0.000127233 12 8 0.000480564 -0.000180024 -0.000064302 13 1 -0.000284580 0.000019098 0.000054556 14 8 0.000113935 -0.000137321 -0.000037872 15 1 0.000052491 0.000043282 -0.000015166 16 6 -0.000193991 0.000407651 0.000252750 17 8 0.000073764 -0.000220863 -0.000006161 18 8 0.000107603 0.000040603 -0.000140271 19 6 -0.000106554 0.000112650 0.000017712 20 1 0.000023546 -0.000021545 0.000008611 21 1 0.000019610 -0.000035740 -0.000012912 22 1 -0.000010385 -0.000005253 0.000001402 23 6 -0.000036250 -0.000090689 0.000448166 24 6 0.000345535 0.000302793 0.000078712 25 6 0.000023733 -0.000207401 -0.000033392 26 6 -0.000114877 0.000167092 0.000202859 27 6 0.000558839 -0.000168058 -0.000075244 28 1 -0.000023543 -0.000062598 -0.000096528 29 1 -0.000066762 -0.000095925 -0.000004773 30 1 0.000030192 0.000019304 -0.000210952 31 1 -0.000075404 -0.000054615 -0.000038695 32 1 -0.000113231 -0.000055248 0.000062732 33 8 0.000077738 -0.000121848 0.000012251 34 8 -0.000260742 -0.000280525 -0.000183101 35 8 0.000165286 0.000115762 0.000048674 36 1 -0.000092125 0.000023005 0.000007428 37 8 -0.000011448 0.000040073 0.000112498 38 1 0.000071194 -0.000052158 -0.000041886 39 6 -0.000134483 0.000209641 -0.000195537 40 8 0.000374744 -0.000027215 -0.000064823 41 8 -0.000185949 -0.000007842 0.000010804 42 6 0.000101412 0.000148326 0.000007641 43 1 0.000039144 -0.000076024 0.000033779 44 1 -0.000085907 0.000031658 -0.000053233 45 1 -0.000005955 -0.000053057 0.000009135 46 6 -0.000142341 0.000115283 0.000038951 47 6 -0.000156997 0.000338498 -0.000099143 48 6 -0.000101492 0.000005050 0.000140196 49 6 -0.000170261 -0.000020276 -0.000052905 50 6 0.000070281 0.000021937 -0.000012872 51 1 0.000167265 0.000171250 -0.000237094 52 1 -0.000028744 -0.000038575 0.000051393 53 1 0.000041917 0.000062833 -0.000030549 54 1 -0.000088905 -0.000006697 -0.000016024 55 1 0.000079901 -0.000001390 0.000037215 56 8 -0.000119578 -0.000315502 0.000009456 57 8 0.000223880 -0.000015027 0.000048478 58 1 -0.000005831 -0.000008214 -0.000031065 59 8 0.000102683 -0.000101199 0.000019230 60 1 -0.000017362 0.000035054 -0.000055372 61 8 0.000084030 -0.000115876 -0.000023090 62 1 -0.000040758 0.000067800 0.000039435 63 6 0.000165053 0.000536337 -0.000955832 64 8 0.000405373 -0.000254902 0.000365257 65 8 -0.000135504 0.000127861 0.000256273 66 6 -0.000204160 -0.000126727 0.000064323 67 1 0.000092659 0.000077953 -0.000027190 68 1 -0.000112185 -0.000125618 -0.000053097 69 1 0.000075071 -0.000091532 0.000240170 70 19 -0.000542518 -0.000240951 0.000344547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000955832 RMS 0.000178999 Leave Link 716 at Fri Oct 17 01:45:13 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000796273 RMS 0.000110471 Search for a local minimum. Step number 25 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11047D-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 19 20 21 22 23 24 25 DE= -2.06D-05 DEPred=-1.68D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.81D-02 DXNew= 1.5205D+00 1.7421D-01 Trust test= 1.23D+00 RLast= 5.81D-02 DXMaxT set to 9.04D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 0 0 1 0 1 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00148 0.00250 0.00414 0.00500 0.00551 Eigenvalues --- 0.00595 0.00677 0.00752 0.00807 0.01028 Eigenvalues --- 0.01121 0.01146 0.01347 0.01436 0.01484 Eigenvalues --- 0.01517 0.01531 0.01539 0.01625 0.01659 Eigenvalues --- 0.01663 0.01751 0.01869 0.01938 0.02018 Eigenvalues --- 0.02067 0.02129 0.02256 0.02328 0.02366 Eigenvalues --- 0.02569 0.02707 0.02905 0.03122 0.03298 Eigenvalues --- 0.03404 0.03435 0.03690 0.03882 0.03949 Eigenvalues --- 0.04036 0.04196 0.04456 0.04544 0.04591 Eigenvalues --- 0.04724 0.04817 0.04959 0.04997 0.05061 Eigenvalues --- 0.05147 0.05173 0.05251 0.05328 0.05502 Eigenvalues --- 0.05607 0.05759 0.05859 0.06226 0.06342 Eigenvalues --- 0.06575 0.06584 0.06593 0.06731 0.06969 Eigenvalues --- 0.07055 0.07123 0.07229 0.07334 0.07459 Eigenvalues --- 0.07522 0.07833 0.07884 0.08581 0.08852 Eigenvalues --- 0.09286 0.09430 0.09558 0.09708 0.10136 Eigenvalues --- 0.10275 0.10315 0.10758 0.10845 0.10867 Eigenvalues --- 0.11262 0.11458 0.12235 0.13393 0.13842 Eigenvalues --- 0.14131 0.14890 0.15048 0.15398 0.15509 Eigenvalues --- 0.15898 0.15959 0.15994 0.15997 0.16000 Eigenvalues --- 0.16006 0.16025 0.16029 0.16043 0.16067 Eigenvalues --- 0.16228 0.16412 0.16559 0.16700 0.17197 Eigenvalues --- 0.17232 0.18025 0.18262 0.18514 0.19007 Eigenvalues --- 0.19260 0.19313 0.19847 0.20077 0.20349 Eigenvalues --- 0.20975 0.21770 0.22649 0.22816 0.23357 Eigenvalues --- 0.23972 0.24491 0.24575 0.24919 0.25127 Eigenvalues --- 0.25792 0.25997 0.26674 0.26744 0.27028 Eigenvalues --- 0.27097 0.27397 0.28009 0.28622 0.29552 Eigenvalues --- 0.30699 0.31327 0.31365 0.31444 0.31572 Eigenvalues --- 0.31671 0.31768 0.31797 0.31806 0.31838 Eigenvalues --- 0.31850 0.31922 0.32056 0.32189 0.32840 Eigenvalues --- 0.33702 0.33765 0.33908 0.34006 0.34057 Eigenvalues --- 0.34083 0.34211 0.34286 0.34403 0.34489 Eigenvalues --- 0.34533 0.35305 0.36933 0.37856 0.38616 Eigenvalues --- 0.39603 0.40515 0.41165 0.41661 0.41948 Eigenvalues --- 0.42364 0.42767 0.43537 0.43713 0.43802 Eigenvalues --- 0.44313 0.44511 0.45129 0.45352 0.45690 Eigenvalues --- 0.45887 0.47095 0.47575 0.48901 0.54564 Eigenvalues --- 0.55620 0.56216 0.56929 0.57541 0.57739 Eigenvalues --- 0.57840 0.58062 0.58219 0.64360 0.65502 Eigenvalues --- 0.82504 0.98160 0.99891 2.21232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-9.10525613D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.31D-05 SmlDif= 1.00D-05 RMS Error= 0.2685436121D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.59458 -0.24041 -0.42306 -0.25922 0.32810 Iteration 1 RMS(Cart)= 0.00638701 RMS(Int)= 0.00001979 Iteration 2 RMS(Cart)= 0.00002676 RMS(Int)= 0.00000792 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000792 ITry= 1 IFail=0 DXMaxC= 3.37D-02 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52784 0.00016 0.00020 0.00014 0.00034 2.52818 R2 2.61023 -0.00019 -0.00003 -0.00039 -0.00042 2.60982 R3 2.84976 0.00014 0.00000 0.00018 0.00017 2.84993 R4 2.90783 0.00004 -0.00024 -0.00002 -0.00026 2.90756 R5 2.06146 0.00012 0.00018 -0.00006 0.00012 2.06158 R6 2.69632 -0.00011 0.00027 -0.00005 0.00022 2.69653 R7 2.69845 -0.00004 -0.00007 -0.00005 -0.00013 2.69832 R8 2.91110 0.00003 0.00003 -0.00017 -0.00013 2.91097 R9 2.07676 0.00007 0.00009 0.00001 0.00010 2.07686 R10 2.66208 0.00006 0.00016 0.00002 0.00019 2.66227 R11 2.85432 -0.00009 -0.00028 0.00000 -0.00028 2.85403 R12 2.07444 0.00025 0.00024 0.00010 0.00034 2.07478 R13 2.67573 -0.00017 0.00022 -0.00005 0.00016 2.67590 R14 2.05283 0.00005 0.00007 -0.00003 0.00004 2.05287 R15 2.72213 0.00016 0.00000 0.00024 0.00024 2.72237 R16 1.84256 -0.00019 -0.00022 0.00001 -0.00021 1.84235 R17 1.83587 -0.00007 -0.00008 0.00004 -0.00004 1.83583 R18 2.50284 0.00010 0.00006 -0.00001 0.00005 2.50289 R19 2.31020 0.00009 -0.00005 0.00001 -0.00003 2.31017 R20 2.73580 0.00001 -0.00043 0.00000 -0.00043 2.73537 R21 2.06535 -0.00003 -0.00002 -0.00008 -0.00010 2.06525 R22 2.06158 0.00004 0.00010 0.00008 0.00017 2.06175 R23 2.05799 0.00001 0.00005 0.00003 0.00008 2.05807 R24 2.89737 -0.00025 0.00013 -0.00047 -0.00034 2.89703 R25 2.07225 0.00007 0.00006 -0.00015 -0.00010 2.07215 R26 2.70868 -0.00004 0.00090 0.00014 0.00105 2.70973 R27 2.88361 0.00029 0.00017 0.00027 0.00044 2.88405 R28 2.89277 0.00005 -0.00015 0.00028 0.00013 2.89290 R29 2.07863 0.00012 0.00019 0.00001 0.00020 2.07883 R30 2.72216 -0.00009 -0.00043 -0.00013 -0.00056 2.72160 R31 2.64508 -0.00038 -0.00013 0.00008 -0.00005 2.64503 R32 2.92528 -0.00001 -0.00029 -0.00004 -0.00033 2.92494 R33 2.07036 0.00004 0.00005 0.00003 0.00008 2.07044 R34 2.67882 0.00000 0.00062 0.00003 0.00065 2.67947 R35 2.95828 -0.00006 -0.00025 0.00015 -0.00010 2.95818 R36 2.06413 0.00015 0.00013 0.00008 0.00021 2.06434 R37 2.67557 0.00003 0.00014 0.00011 0.00025 2.67582 R38 2.06077 0.00008 0.00013 -0.00004 0.00008 2.06085 R39 2.70141 0.00006 -0.00052 -0.00016 -0.00067 2.70074 R40 1.85086 -0.00009 -0.00008 0.00011 0.00003 1.85089 R41 1.83697 -0.00008 -0.00010 0.00003 -0.00006 1.83690 R42 2.53626 -0.00002 -0.00009 -0.00013 -0.00019 2.53607 R43 2.29550 0.00012 0.00011 0.00007 0.00017 2.29568 R44 7.02777 0.00005 -0.00034 0.00318 0.00279 7.03057 R45 2.74809 0.00010 0.00003 -0.00002 0.00003 2.74811 R46 5.68585 0.00005 0.00784 0.00849 0.01640 5.70225 R47 2.05866 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0.00279 0.00999 -1.93669 D71 1.17984 0.00002 0.00378 0.00574 0.00952 1.18936 D72 -2.53397 -0.00013 0.00079 -0.00068 0.00011 -2.53386 D73 0.14472 0.00006 0.00767 0.00238 0.01004 0.15476 D74 -3.01194 0.00006 0.00424 0.00533 0.00957 -3.00238 D75 -0.44257 -0.00008 0.00125 -0.00109 0.00015 -0.44241 D76 1.00747 -0.00001 0.00296 0.00180 0.00476 1.01223 D77 -1.02821 0.00002 0.00231 0.00144 0.00375 -1.02445 D78 3.10367 0.00003 0.00302 0.00192 0.00493 3.10861 D79 -1.06798 -0.00001 0.00282 0.00222 0.00505 -1.06293 D80 -3.10365 0.00002 0.00217 0.00187 0.00404 -3.09961 D81 1.02822 0.00003 0.00288 0.00234 0.00522 1.03345 D82 3.01287 0.00009 0.00257 0.00149 0.00407 3.01694 D83 0.97719 0.00011 0.00192 0.00114 0.00306 0.98025 D84 -1.17412 0.00013 0.00263 0.00161 0.00424 -1.16988 D85 0.29990 0.00002 -0.00446 -0.00240 -0.00687 0.29304 D86 -1.76530 0.00007 -0.00530 -0.00217 -0.00748 -1.77278 D87 2.58414 0.00003 -0.00538 -0.00255 -0.00795 2.57619 D88 1.22089 0.00003 0.00254 0.00249 0.00502 1.22591 D89 -3.01042 0.00005 0.00258 0.00209 0.00467 -3.00575 D90 -1.00870 0.00006 0.00227 0.00202 0.00429 -1.00441 D91 0.73528 0.00003 -0.00066 -0.00083 -0.00149 0.73378 D92 2.80710 -0.00009 -0.00115 -0.00111 -0.00225 2.80484 D93 -1.45503 -0.00006 -0.00123 -0.00103 -0.00225 -1.45728 D94 2.77369 0.00008 -0.00026 -0.00036 -0.00062 2.77307 D95 -1.43767 -0.00004 -0.00075 -0.00064 -0.00139 -1.43906 D96 0.58339 0.00000 -0.00083 -0.00056 -0.00138 0.58200 D97 -1.39923 0.00015 -0.00014 -0.00067 -0.00081 -1.40004 D98 0.67259 0.00003 -0.00062 -0.00095 -0.00157 0.67102 D99 2.69365 0.00006 -0.00070 -0.00087 -0.00157 2.69208 D100 1.52821 0.00004 0.00114 -0.00167 -0.00053 1.52768 D101 -2.65704 -0.00006 0.00161 -0.00124 0.00037 -2.65667 D102 -0.58799 0.00000 0.00194 -0.00141 0.00053 -0.58746 D103 -1.75257 0.00006 0.00054 0.00037 0.00091 -1.75167 D104 0.25090 -0.00003 0.00040 0.00019 0.00059 0.25150 D105 2.38548 -0.00001 0.00091 0.00020 0.00111 2.38659 D106 2.48654 0.00009 0.00089 0.00072 0.00161 2.48816 D107 -1.79317 0.00000 0.00076 0.00054 0.00130 -1.79187 D108 0.34142 0.00002 0.00127 0.00055 0.00181 0.34323 D109 0.44141 0.00002 0.00139 0.00041 0.00180 0.44321 D110 2.44488 -0.00007 0.00125 0.00023 0.00149 2.44637 D111 -1.70372 -0.00005 0.00176 0.00024 0.00200 -1.70172 D112 1.39785 -0.00003 -0.00305 -0.00268 -0.00573 1.39212 D113 -0.79615 -0.00005 -0.00373 -0.00298 -0.00670 -0.80286 D114 -2.86677 -0.00001 -0.00312 -0.00298 -0.00610 -2.87287 D115 2.24425 -0.00008 -0.00280 -0.00378 -0.00658 2.23767 D116 -2.01830 -0.00007 -0.00314 -0.00318 -0.00632 -2.02462 D117 0.11712 -0.00007 -0.00318 -0.00393 -0.00712 0.11000 D118 3.01379 0.00000 0.00061 0.00232 0.00292 3.01671 D119 -0.11241 0.00000 0.00411 -0.00068 0.00340 -0.10901 D120 2.77391 -0.00010 -0.00242 -0.00058 -0.00299 2.77092 D121 1.24538 0.00001 0.00011 0.00189 0.00199 1.24738 D122 1.29282 0.00005 -0.00059 0.00144 0.00085 1.29367 D123 -1.25615 -0.00008 -0.00273 -0.00525 -0.00796 -1.26412 D124 -2.78468 0.00002 -0.00021 -0.00278 -0.00298 -2.78766 D125 -2.73725 0.00006 -0.00090 -0.00323 -0.00412 -2.74137 D126 -3.00791 -0.00009 -0.00735 -0.00510 -0.01245 -3.02036 D127 -0.92493 -0.00009 -0.00786 -0.00507 -0.01292 -0.93784 D128 1.18186 -0.00007 -0.00782 -0.00531 -0.01314 1.16872 D129 -2.66731 0.00005 -0.00237 -0.00144 -0.00380 -2.67112 D130 -1.13637 0.00000 -0.00157 -0.00109 -0.00266 -1.13903 D131 -0.94058 0.00007 -0.00243 -0.00180 -0.00421 -0.94479 D132 -0.74456 0.00004 -0.00238 -0.00156 -0.00394 -0.74849 D133 0.78639 -0.00001 -0.00158 -0.00120 -0.00279 0.78359 D134 0.98218 0.00006 -0.00244 -0.00191 -0.00434 0.97784 D135 1.67888 0.00001 -0.00300 -0.00199 -0.00499 1.67389 D136 -3.07336 -0.00004 -0.00220 -0.00163 -0.00385 -3.07721 D137 -2.87758 0.00002 -0.00306 -0.00234 -0.00539 -2.88297 D138 3.09928 0.00002 -0.00151 0.00084 -0.00066 3.09862 D139 1.03488 0.00006 -0.00076 0.00084 0.00007 1.03495 D140 -1.05835 0.00000 -0.00095 0.00094 -0.00001 -1.05836 D141 1.00914 -0.00002 -0.00159 0.00098 -0.00061 1.00853 D142 -1.05526 0.00002 -0.00085 0.00097 0.00012 -1.05514 D143 3.13469 -0.00004 -0.00103 0.00107 0.00004 3.13474 D144 -1.05756 -0.00005 -0.00171 0.00091 -0.00080 -1.05836 D145 -3.12197 -0.00001 -0.00097 0.00090 -0.00007 -3.12204 D146 1.06799 -0.00007 -0.00115 0.00101 -0.00015 1.06784 D147 1.11180 0.00006 0.00046 0.00045 0.00091 1.11271 D148 -0.96602 0.00001 0.00039 0.00051 0.00090 -0.96512 D149 -3.06097 0.00015 0.00007 0.00103 0.00109 -3.05988 D150 -1.58629 -0.00008 -0.00294 -0.00173 -0.00466 -1.59095 D151 1.49895 0.00002 -0.00011 -0.00248 -0.00258 1.49637 D152 0.75973 -0.00007 0.00132 -0.00066 0.00066 0.76039 D153 0.51373 -0.00004 -0.00310 -0.00149 -0.00458 0.50914 D154 -2.68421 0.00006 -0.00027 -0.00225 -0.00251 -2.68672 D155 2.85975 -0.00004 0.00116 -0.00042 0.00074 2.86049 D156 2.59296 -0.00006 -0.00270 -0.00193 -0.00462 2.58834 D157 -0.60498 0.00004 0.00013 -0.00268 -0.00254 -0.60752 D158 -1.34420 -0.00005 0.00156 -0.00085 0.00070 -1.34350 D159 2.93901 0.00002 0.00023 0.00068 0.00091 2.93992 D160 0.84138 0.00000 0.00013 0.00047 0.00060 0.84198 D161 -1.31281 0.00000 0.00034 0.00052 0.00086 -1.31194 D162 0.92668 0.00002 0.00026 0.00045 0.00071 0.92739 D163 -1.17094 0.00001 0.00016 0.00024 0.00040 -1.17055 D164 2.95805 0.00000 0.00037 0.00029 0.00066 2.95872 D165 -1.18775 -0.00007 -0.00002 0.00040 0.00038 -1.18737 D166 2.99781 -0.00008 -0.00012 0.00019 0.00006 2.99787 D167 0.84362 -0.00009 0.00009 0.00024 0.00033 0.84395 D168 -1.02551 -0.00009 -0.00019 -0.00116 -0.00135 -1.02686 D169 -3.10972 -0.00005 0.00019 -0.00114 -0.00096 -3.11068 D170 1.09580 -0.00005 0.00010 -0.00146 -0.00135 1.09444 D171 -0.68010 0.00004 -0.00089 -0.00024 -0.00113 -0.68123 D172 1.47377 -0.00003 -0.00132 -0.00054 -0.00187 1.47191 D173 -2.80858 0.00005 -0.00106 0.00007 -0.00099 -2.80957 D174 -0.94641 -0.00002 -0.00029 0.00074 0.00044 -0.94596 D175 1.10881 -0.00004 -0.00029 0.00095 0.00065 1.10947 D176 -3.07706 -0.00007 -0.00008 0.00071 0.00062 -3.07644 D177 1.16004 0.00001 -0.00006 0.00078 0.00072 1.16076 D178 -3.06792 -0.00001 -0.00007 0.00099 0.00093 -3.06700 D179 -0.97061 -0.00003 0.00014 0.00075 0.00090 -0.96971 D180 -3.03209 0.00000 -0.00011 0.00087 0.00076 -3.03132 D181 -0.97687 -0.00002 -0.00012 0.00109 0.00097 -0.97589 D182 1.12044 -0.00004 0.00010 0.00085 0.00095 1.12139 D183 1.47354 0.00000 0.00148 0.00119 0.00267 1.47621 D184 -2.72669 0.00000 0.00151 0.00120 0.00272 -2.72398 D185 -0.66422 -0.00001 0.00153 0.00135 0.00289 -0.66133 D186 -1.05505 -0.00003 0.00067 -0.00247 -0.00181 -1.05686 D187 0.98863 0.00000 0.00054 -0.00144 -0.00090 0.98773 D188 3.08834 0.00001 0.00063 -0.00161 -0.00098 3.08736 D189 -3.11413 -0.00002 0.00070 -0.00251 -0.00182 -3.11595 D190 -1.07045 0.00001 0.00057 -0.00149 -0.00091 -1.07136 D191 1.02926 0.00002 0.00066 -0.00165 -0.00099 1.02827 D192 1.08409 -0.00005 0.00048 -0.00268 -0.00220 1.08189 D193 3.12778 -0.00003 0.00035 -0.00165 -0.00129 3.12649 D194 -1.05570 -0.00001 0.00044 -0.00182 -0.00138 -1.05707 D195 -0.90299 0.00002 -0.00088 0.00041 -0.00047 -0.90346 D196 -3.03900 0.00004 -0.00038 0.00013 -0.00026 -3.03925 D197 1.17889 0.00000 -0.00065 -0.00002 -0.00067 1.17822 D198 -0.18686 0.00003 0.00429 0.00168 0.00597 -0.18089 D199 3.00885 -0.00006 0.00155 0.00243 0.00398 3.01283 D200 -2.69544 0.00005 0.00025 0.00053 0.00078 -2.69466 D201 -1.62687 0.00004 -0.00042 -0.00099 -0.00142 -1.62829 D202 -1.95056 0.00006 -0.00044 -0.00081 -0.00124 -1.95180 D203 -2.25763 0.00002 -0.00028 -0.00093 -0.00122 -2.25885 D204 0.82108 -0.00017 0.00262 -0.00042 0.00220 0.82328 D205 0.49740 -0.00015 0.00260 -0.00024 0.00238 0.49978 D206 0.19032 -0.00019 0.00276 -0.00036 0.00241 0.19273 D207 1.12645 -0.00008 -0.00234 -0.00282 -0.00516 1.12129 D208 -3.09341 -0.00008 -0.00203 -0.00298 -0.00501 -3.09843 D209 -1.03537 0.00006 -0.00227 -0.00245 -0.00472 -1.04008 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.033710 0.001800 NO RMS Displacement 0.006391 0.001200 NO Predicted change in Energy=-1.497943D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 01:45:14 2014, MaxMem= 1048576000 cpu: 1.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.881263 0.025467 1.533588 2 6 0 -3.436325 -1.369156 -0.306347 3 6 0 -4.507594 -0.623415 -1.120961 4 6 0 -4.588039 0.860066 -0.713896 5 6 0 -4.318739 1.027580 0.762717 6 1 0 -5.462814 -1.102756 -0.864735 7 1 0 -3.802622 1.399784 -1.259118 8 1 0 -4.434355 2.020305 1.188451 9 1 0 -3.440954 -2.434818 -0.539785 10 8 0 -3.688898 -1.269735 1.094544 11 8 0 -2.126348 -0.826120 -0.473510 12 8 0 -4.318262 -0.831447 -2.501405 13 1 0 -3.702127 -0.163235 -2.854049 14 8 0 -5.780360 1.497259 -1.135181 15 1 0 -6.535421 1.050864 -0.717591 16 6 0 -3.376231 0.230747 2.939727 17 8 0 -3.867538 -0.484387 3.940439 18 8 0 -2.475726 1.032745 3.140647 19 6 0 -4.998235 -1.368681 3.753912 20 1 0 -5.760473 -0.897218 3.128525 21 1 0 -4.666714 -2.307613 3.307989 22 1 0 -5.391503 -1.539907 4.754975 23 6 0 -0.338538 -0.195326 -1.848393 24 6 0 0.980534 -0.917470 0.087578 25 6 0 0.976089 -2.238287 -0.686338 26 6 0 -0.484962 -2.602006 -1.045174 27 6 0 -1.293322 -1.350447 -1.525425 28 1 0 0.325373 -0.502073 -2.665408 29 1 0 1.361614 -3.020326 -0.022869 30 1 0 -0.428304 -3.322383 -1.864434 31 1 0 -1.903520 -1.587006 -2.397783 32 1 0 0.351299 -1.053846 0.979551 33 8 0 0.434312 0.161524 -0.694484 34 8 0 2.199762 -0.500000 0.633782 35 8 0 1.728823 -2.156331 -1.885156 36 1 0 2.655054 -2.375150 -1.653771 37 8 0 -1.139816 -3.259324 0.024452 38 1 0 -1.421242 -2.584009 0.664471 39 6 0 -1.138036 1.010479 -2.334231 40 8 0 -0.826116 2.167900 -1.730804 41 8 0 -1.973814 0.912745 -3.210423 42 6 0 -1.457276 3.353137 -2.289072 43 1 0 -0.998341 4.192102 -1.767311 44 1 0 -1.260435 3.407564 -3.360708 45 1 0 -2.536196 3.327480 -2.120721 46 6 0 3.743745 1.335047 0.295725 47 6 0 5.286407 0.405337 1.827890 48 6 0 4.981047 -1.026471 1.336818 49 6 0 4.461265 -0.996386 -0.099733 50 6 0 3.258294 -0.051552 -0.215291 51 1 0 4.582647 1.655509 -0.328525 52 1 0 4.223712 -1.486521 1.980430 53 1 0 5.260104 -0.603946 -0.744734 54 1 0 2.922327 0.011053 -1.253776 55 1 0 5.462434 0.419280 2.911620 56 8 0 4.168774 1.244518 1.646261 57 8 0 6.387515 0.932616 1.126111 58 1 0 7.023570 0.202122 1.017419 59 8 0 6.179433 -1.810550 1.294913 60 1 0 6.349966 -2.182849 2.174817 61 8 0 4.096091 -2.302481 -0.531464 62 1 0 4.855697 -2.883478 -0.352798 63 6 0 2.613523 2.361722 0.253690 64 8 0 2.456853 3.109851 -0.850410 65 8 0 1.815848 2.490074 1.159291 66 6 0 3.424625 3.153433 -1.917979 67 1 0 3.525205 2.180813 -2.408388 68 1 0 3.026437 3.876015 -2.630144 69 1 0 4.395218 3.502827 -1.555881 70 19 0 -0.678739 1.834492 1.264595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1414335 0.0575112 0.0559508 Leave Link 202 at Fri Oct 17 01:45:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5991.1317580441 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 01:45:14 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= 668 RedAO= T EigKep= 1.11D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 647 647 647 647 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 01:45:15 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 01:45:15 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.001278 -0.000392 0.001329 Rot= 1.000000 -0.000084 -0.000015 -0.000037 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81494809133 Leave Link 401 at Fri Oct 17 01:45:28 2014, MaxMem= 1048576000 cpu: 96.8 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99748207140 DIIS: error= 2.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99748207140 IErMin= 1 ErrMin= 2.37D-04 ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.10D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=1.61D-03 OVMax= 1.91D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.87D-05 CP: 1.00D+00 E= -2771.99768965383 Delta-E= -0.000207582430 Rises=F Damp=F DIIS: error= 3.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99768965383 IErMin= 2 ErrMin= 3.70D-05 ErrMax= 3.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-06 BMatP= 1.10D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-01 0.106D+01 Coeff: -0.589D-01 0.106D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.45D-06 MaxDP=3.27D-04 DE=-2.08D-04 OVMax= 4.53D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.08D-06 CP: 1.00D+00 1.07D+00 E= -2771.99768983260 Delta-E= -0.000000178770 Rises=F Damp=F DIIS: error= 4.90D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.99768983260 IErMin= 2 ErrMin= 3.70D-05 ErrMax= 4.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-06 BMatP= 2.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-01 0.636D+00 0.413D+00 Coeff: -0.484D-01 0.636D+00 0.413D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=2.47D-04 DE=-1.79D-07 OVMax= 2.90D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 1.00D+00 1.09D+00 4.95D-01 E= -2771.99769270573 Delta-E= -0.000002873134 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99769270573 IErMin= 4 ErrMin= 1.87D-05 ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-07 BMatP= 2.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-01 0.221D+00 0.237D+00 0.561D+00 Coeff: -0.187D-01 0.221D+00 0.237D+00 0.561D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=8.47D-07 MaxDP=8.57D-05 DE=-2.87D-06 OVMax= 9.86D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.64D-07 CP: 1.00D+00 1.09D+00 5.30D-01 6.99D-01 E= -2771.99769288603 Delta-E= -0.000000180295 Rises=F Damp=F DIIS: error= 5.79D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99769288603 IErMin= 5 ErrMin= 5.79D-06 ErrMax= 5.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-08 BMatP= 2.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-02 0.658D-01 0.101D+00 0.355D+00 0.485D+00 Coeff: -0.604D-02 0.658D-01 0.101D+00 0.355D+00 0.485D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.38D-07 MaxDP=3.10D-05 DE=-1.80D-07 OVMax= 2.72D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.85D-07 CP: 1.00D+00 1.09D+00 5.49D-01 7.67D-01 6.34D-01 E= -2771.99769292451 Delta-E= -0.000000038483 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99769292451 IErMin= 6 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 4.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-03 0.333D-02 0.193D-01 0.105D+00 0.233D+00 0.640D+00 Coeff: -0.597D-03 0.333D-02 0.193D-01 0.105D+00 0.233D+00 0.640D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=9.38D-08 MaxDP=7.66D-06 DE=-3.85D-08 OVMax= 1.17D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.73D-08 CP: 1.00D+00 1.09D+00 5.52D-01 7.83D-01 6.78D-01 CP: 7.29D-01 E= -2771.99769292627 Delta-E= -0.000000001755 Rises=F Damp=F DIIS: error= 4.60D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99769292627 IErMin= 7 ErrMin= 4.60D-07 ErrMax= 4.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-10 BMatP= 2.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-03-0.723D-02-0.209D-02 0.159D-01 0.770D-01 0.388D+00 Coeff-Com: 0.528D+00 Coeff: 0.440D-03-0.723D-02-0.209D-02 0.159D-01 0.770D-01 0.388D+00 Coeff: 0.528D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.90D-08 MaxDP=4.04D-06 DE=-1.76D-09 OVMax= 5.59D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.42D-08 CP: 1.00D+00 1.09D+00 5.52D-01 7.86D-01 6.90D-01 CP: 8.00D-01 6.17D-01 E= -2771.99769292661 Delta-E= -0.000000000340 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99769292661 IErMin= 8 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-11 BMatP= 5.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-03-0.437D-02-0.281D-02-0.174D-03 0.226D-01 0.161D+00 Coeff-Com: 0.291D+00 0.532D+00 Coeff: 0.296D-03-0.437D-02-0.281D-02-0.174D-03 0.226D-01 0.161D+00 Coeff: 0.291D+00 0.532D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=1.56D-06 DE=-3.40D-10 OVMax= 2.29D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.95D-09 CP: 1.00D+00 1.09D+00 5.52D-01 7.87D-01 6.93D-01 CP: 8.13D-01 6.92D-01 7.45D-01 E= -2771.99769292659 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 5.38D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2771.99769292661 IErMin= 9 ErrMin= 5.38D-08 ErrMax= 5.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-12 BMatP= 4.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.773D-04-0.983D-03-0.118D-02-0.362D-02-0.336D-02 0.120D-01 Coeff-Com: 0.596D-01 0.323D+00 0.614D+00 Coeff: 0.773D-04-0.983D-03-0.118D-02-0.362D-02-0.336D-02 0.120D-01 Coeff: 0.596D-01 0.323D+00 0.614D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.15D-09 MaxDP=5.38D-07 DE= 2.18D-11 OVMax= 7.01D-07 SCF Done: E(RB3LYP) = -2771.99769293 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0072 KE= 2.752222566730D+03 PE=-1.846116226600D+04 EE= 6.945810248304D+03 Leave Link 502 at Fri Oct 17 01:48:01 2014, MaxMem= 1048576000 cpu: 1220.5 (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 Fri Oct 17 01:48:01 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 01:48:01 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 Fri Oct 17 01:48:56 2014, MaxMem= 1048576000 cpu: 436.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.29448936D-01 4.49117010D-01 6.67901193D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073530 -0.000322706 -0.000114544 2 6 0.000075951 0.000067592 0.000256933 3 6 -0.000070941 0.000205988 -0.000094950 4 6 -0.000356324 0.000185620 0.000006850 5 6 0.000041346 -0.000018679 -0.000130568 6 1 -0.000055750 0.000009963 0.000052151 7 1 0.000101750 0.000081661 -0.000027952 8 1 0.000023022 -0.000000350 0.000093537 9 1 -0.000084389 -0.000031834 -0.000118923 10 8 0.000098082 0.000092188 -0.000057201 11 8 -0.000185410 0.000043147 -0.000039571 12 8 0.000271540 -0.000133981 -0.000030223 13 1 -0.000171019 0.000037339 0.000052203 14 8 0.000177428 -0.000157575 0.000006858 15 1 0.000023560 0.000032500 -0.000014424 16 6 0.000102599 -0.000144299 -0.000003943 17 8 0.000079401 0.000060378 0.000097536 18 8 -0.000024606 0.000146707 -0.000026546 19 6 -0.000129878 -0.000022575 -0.000027185 20 1 0.000007643 0.000000605 0.000020897 21 1 -0.000002974 0.000001130 0.000003628 22 1 0.000006852 -0.000001122 0.000000942 23 6 0.000078947 -0.000148673 0.000627965 24 6 0.000218928 0.000102668 0.000211352 25 6 0.000191382 -0.000066151 -0.000191531 26 6 -0.000159445 0.000125331 0.000172942 27 6 0.000388735 -0.000079119 -0.000073350 28 1 0.000028975 -0.000037997 -0.000141322 29 1 -0.000081122 -0.000067539 -0.000007904 30 1 -0.000013807 0.000014491 -0.000111365 31 1 -0.000043590 -0.000022320 -0.000018630 32 1 -0.000066322 -0.000075379 0.000020040 33 8 0.000083384 0.000013309 -0.000316646 34 8 -0.000323891 -0.000052760 0.000026237 35 8 -0.000021244 0.000034825 0.000073047 36 1 -0.000072746 0.000049950 0.000025680 37 8 0.000060457 0.000038086 0.000044961 38 1 0.000030801 -0.000018427 -0.000059208 39 6 -0.000154772 0.000071720 -0.000160590 40 8 0.000202199 -0.000079869 -0.000039132 41 8 -0.000051691 0.000039370 0.000077628 42 6 0.000194141 0.000121539 -0.000047139 43 1 0.000029030 -0.000055635 0.000023286 44 1 -0.000084987 0.000018583 -0.000030891 45 1 -0.000007438 -0.000045641 0.000048649 46 6 -0.000225648 -0.000117857 0.000077721 47 6 -0.000127036 0.000129586 -0.000050468 48 6 -0.000019072 0.000030238 0.000105440 49 6 -0.000095472 -0.000031465 -0.000006569 50 6 0.000130733 0.000039610 -0.000136767 51 1 0.000084851 0.000091556 -0.000139058 52 1 -0.000022483 -0.000021937 0.000030510 53 1 0.000021042 0.000040408 -0.000020763 54 1 -0.000044179 -0.000008885 0.000003914 55 1 0.000040538 0.000050627 0.000004694 56 8 -0.000065777 -0.000222911 -0.000015236 57 8 0.000173655 0.000000236 0.000072645 58 1 -0.000020241 0.000007109 -0.000034639 59 8 0.000018576 -0.000097762 -0.000021941 60 1 0.000003435 0.000036901 -0.000021354 61 8 0.000064004 0.000002632 -0.000026480 62 1 -0.000014304 0.000035370 0.000034580 63 6 0.000330288 0.000481210 -0.000747904 64 8 0.000069820 -0.000153726 0.000280041 65 8 0.000017226 0.000140685 0.000108299 66 6 -0.000066315 -0.000025468 0.000076952 67 1 0.000060510 0.000042225 -0.000037505 68 1 -0.000076764 -0.000105623 -0.000041366 69 1 0.000036509 -0.000070215 0.000139595 70 19 -0.000554174 -0.000284606 0.000306070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747904 RMS 0.000139024 Leave Link 716 at Fri Oct 17 01:48:56 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 0.000511999 RMS 0.000083599 Search for a local minimum. Step number 26 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .83599D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 DE= -2.39D-05 DEPred=-1.50D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 6.68D-02 DXNew= 1.5205D+00 2.0030D-01 Trust test= 1.60D+00 RLast= 6.68D-02 DXMaxT set to 9.04D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 0 0 1 0 ITU= 1 0 0 -1 1 0 Eigenvalues --- 0.00147 0.00277 0.00402 0.00498 0.00530 Eigenvalues --- 0.00601 0.00661 0.00772 0.00821 0.00949 Eigenvalues --- 0.01126 0.01153 0.01338 0.01434 0.01480 Eigenvalues --- 0.01517 0.01527 0.01541 0.01617 0.01654 Eigenvalues --- 0.01662 0.01752 0.01871 0.01951 0.02030 Eigenvalues --- 0.02068 0.02137 0.02252 0.02279 0.02352 Eigenvalues --- 0.02559 0.02697 0.02919 0.03101 0.03267 Eigenvalues --- 0.03403 0.03416 0.03686 0.03880 0.03932 Eigenvalues --- 0.04048 0.04200 0.04451 0.04541 0.04582 Eigenvalues --- 0.04729 0.04821 0.04958 0.04991 0.05062 Eigenvalues --- 0.05145 0.05176 0.05240 0.05328 0.05507 Eigenvalues --- 0.05602 0.05728 0.05802 0.06030 0.06347 Eigenvalues --- 0.06513 0.06587 0.06597 0.06820 0.06964 Eigenvalues --- 0.07068 0.07135 0.07198 0.07398 0.07422 Eigenvalues --- 0.07760 0.07812 0.07888 0.08570 0.08876 Eigenvalues --- 0.09243 0.09298 0.09603 0.09704 0.10131 Eigenvalues --- 0.10202 0.10313 0.10772 0.10847 0.10939 Eigenvalues --- 0.11162 0.11334 0.12216 0.13361 0.13760 Eigenvalues --- 0.13914 0.14873 0.15048 0.15406 0.15488 Eigenvalues --- 0.15890 0.15959 0.15989 0.15998 0.15999 Eigenvalues --- 0.16009 0.16019 0.16038 0.16046 0.16074 Eigenvalues --- 0.16208 0.16288 0.16430 0.16573 0.17012 Eigenvalues --- 0.17202 0.18021 0.18193 0.18498 0.18984 Eigenvalues --- 0.19159 0.19471 0.19797 0.20088 0.20601 Eigenvalues --- 0.21474 0.21704 0.22551 0.22827 0.23311 Eigenvalues --- 0.24188 0.24456 0.24624 0.24909 0.25145 Eigenvalues --- 0.25832 0.26100 0.26664 0.26795 0.26907 Eigenvalues --- 0.27107 0.27244 0.28197 0.28658 0.29551 Eigenvalues --- 0.30725 0.31328 0.31386 0.31470 0.31601 Eigenvalues --- 0.31692 0.31769 0.31792 0.31808 0.31840 Eigenvalues --- 0.31854 0.31977 0.32058 0.32249 0.32810 Eigenvalues --- 0.33651 0.33821 0.33935 0.34002 0.34053 Eigenvalues --- 0.34075 0.34206 0.34278 0.34403 0.34484 Eigenvalues --- 0.34498 0.35693 0.37079 0.38148 0.38561 Eigenvalues --- 0.39129 0.39732 0.41416 0.41733 0.41942 Eigenvalues --- 0.42078 0.42919 0.43522 0.43716 0.43993 Eigenvalues --- 0.44301 0.44579 0.45109 0.45427 0.45587 Eigenvalues --- 0.46662 0.46900 0.47723 0.48768 0.54524 Eigenvalues --- 0.55638 0.56227 0.57030 0.57561 0.57697 Eigenvalues --- 0.57819 0.57989 0.58219 0.59488 0.65217 Eigenvalues --- 0.81394 0.98114 0.99910 2.23071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-6.39819476D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.41D-05 SmlDif= 1.00D-05 RMS Error= 0.2468985716D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.70826 -0.48910 -0.39990 -0.01702 0.19776 Iteration 1 RMS(Cart)= 0.00748463 RMS(Int)= 0.00001794 Iteration 2 RMS(Cart)= 0.00003194 RMS(Int)= 0.00000733 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000733 ITry= 1 IFail=0 DXMaxC= 4.29D-02 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52818 0.00008 0.00033 0.00005 0.00038 2.52856 R2 2.60982 -0.00018 -0.00044 -0.00014 -0.00058 2.60924 R3 2.84993 0.00010 0.00021 -0.00001 0.00020 2.85013 R4 2.90756 0.00011 -0.00011 0.00013 0.00002 2.90758 R5 2.06158 0.00006 0.00027 -0.00004 0.00023 2.06181 R6 2.69653 -0.00012 0.00002 0.00003 0.00005 2.69658 R7 2.69832 -0.00009 -0.00019 -0.00006 -0.00024 2.69808 R8 2.91097 0.00003 -0.00005 0.00004 0.00000 2.91097 R9 2.07686 0.00006 0.00019 0.00003 0.00022 2.07708 R10 2.66227 0.00000 0.00011 -0.00014 -0.00003 2.66224 R11 2.85403 -0.00001 -0.00030 0.00011 -0.00019 2.85384 R12 2.07478 0.00013 0.00047 -0.00002 0.00045 2.07523 R13 2.67590 -0.00022 -0.00011 -0.00019 -0.00030 2.67560 R14 2.05287 0.00004 0.00010 0.00002 0.00012 2.05299 R15 2.72237 0.00010 0.00024 0.00009 0.00033 2.72270 R16 1.84235 -0.00010 -0.00031 0.00004 -0.00027 1.84208 R17 1.83583 -0.00004 -0.00009 0.00000 -0.00009 1.83573 R18 2.50289 0.00007 0.00000 -0.00001 -0.00001 2.50288 R19 2.31017 0.00008 0.00002 0.00003 0.00005 2.31022 R20 2.73537 0.00009 -0.00031 0.00007 -0.00024 2.73513 R21 2.06525 -0.00002 -0.00008 -0.00003 -0.00011 2.06514 R22 2.06175 -0.00001 0.00019 -0.00004 0.00016 2.06191 R23 2.05807 0.00000 0.00005 0.00002 0.00007 2.05814 R24 2.89703 -0.00026 -0.00025 -0.00042 -0.00067 2.89637 R25 2.07215 0.00013 0.00011 0.00022 0.00032 2.07247 R26 2.70973 -0.00025 0.00061 -0.00028 0.00033 2.71005 R27 2.88405 0.00012 0.00079 -0.00015 0.00065 2.88469 R28 2.89290 0.00006 0.00011 0.00004 0.00015 2.89306 R29 2.07883 0.00006 0.00030 -0.00004 0.00026 2.07909 R30 2.72160 -0.00003 -0.00032 -0.00014 -0.00046 2.72114 R31 2.64503 -0.00029 -0.00041 -0.00010 -0.00052 2.64452 R32 2.92494 0.00002 -0.00026 0.00007 -0.00019 2.92475 R33 2.07044 0.00002 0.00013 -0.00003 0.00010 2.07054 R34 2.67947 -0.00013 0.00050 -0.00019 0.00031 2.67978 R35 2.95818 -0.00014 -0.00038 -0.00005 -0.00043 2.95776 R36 2.06434 0.00007 0.00033 -0.00003 0.00030 2.06464 R37 2.67582 -0.00006 0.00015 -0.00017 -0.00001 2.67580 R38 2.06085 0.00004 0.00020 0.00000 0.00020 2.06105 R39 2.70074 0.00014 -0.00036 0.00005 -0.00031 2.70043 R40 1.85089 -0.00007 -0.00006 -0.00001 -0.00007 1.85082 R41 1.83690 -0.00006 -0.00010 -0.00002 -0.00013 1.83678 R42 2.53607 -0.00007 -0.00007 -0.00038 -0.00042 2.53565 R43 2.29568 -0.00002 0.00012 0.00000 0.00012 2.29579 R44 7.03057 0.00001 0.00003 0.00333 0.00331 7.03388 R45 2.74811 0.00005 0.00016 -0.00012 0.00005 2.74816 R46 5.70225 0.00005 0.00893 0.01082 0.01980 5.72205 R47 2.05860 -0.00002 -0.00006 -0.00003 -0.00009 2.05851 R48 2.06154 0.00002 0.00015 0.00003 0.00018 2.06172 R49 2.06410 0.00002 -0.00003 0.00000 -0.00003 2.06407 R50 7.44968 -0.00006 0.00482 0.00895 0.01376 7.46345 R51 2.93939 -0.00001 0.00073 -0.00048 0.00025 2.93964 R52 2.06676 0.00017 0.00047 -0.00004 0.00044 2.06719 R53 2.68101 -0.00001 -0.00003 0.00005 0.00002 2.68103 R54 2.88654 -0.00003 -0.00009 0.00002 -0.00008 2.88646 R55 2.91806 0.00002 0.00035 -0.00007 0.00029 2.91835 R56 2.07496 0.00001 0.00015 -0.00004 0.00011 2.07507 R57 2.66332 -0.00007 -0.00028 0.00007 -0.00022 2.66310 R58 2.66106 0.00011 0.00016 0.00008 0.00024 2.66130 R59 2.88748 0.00006 0.00041 -0.00005 0.00037 2.88785 R60 2.06961 0.00004 0.00012 0.00000 0.00012 2.06973 R61 2.70743 0.00005 0.00028 0.00002 0.00030 2.70773 R62 2.89887 -0.00001 -0.00018 -0.00018 -0.00036 2.89851 R63 2.07714 0.00004 0.00018 -0.00001 0.00017 2.07730 R64 2.68954 -0.00005 0.00017 -0.00009 0.00008 2.68963 R65 2.06599 0.00001 0.00010 -0.00005 0.00005 2.06603 R66 1.84188 -0.00001 0.00001 -0.00001 0.00000 1.84188 R67 1.83403 -0.00003 -0.00011 0.00000 -0.00012 1.83391 R68 1.83846 -0.00003 -0.00012 0.00000 -0.00012 1.83835 R69 2.53764 -0.00051 -0.00077 -0.00015 -0.00092 2.53672 R70 2.29341 0.00024 0.00035 0.00009 0.00041 2.29381 R71 6.58398 0.00017 0.00166 0.00091 0.00261 6.58659 R72 2.72421 -0.00013 -0.00044 -0.00003 -0.00047 2.72374 R73 4.87822 0.00014 0.00017 0.00088 0.00101 4.87923 R74 2.06716 -0.00001 -0.00015 0.00006 -0.00009 2.06707 R75 2.05959 -0.00001 0.00000 -0.00002 -0.00002 2.05957 R76 2.06598 0.00005 0.00021 -0.00002 0.00019 2.06617 A1 2.17105 0.00008 0.00052 0.00007 0.00060 2.17165 A2 2.14693 -0.00025 -0.00144 -0.00029 -0.00173 2.14520 A3 1.95780 0.00016 0.00086 0.00017 0.00104 1.95884 A4 1.93607 -0.00004 -0.00057 -0.00023 -0.00080 1.93527 A5 1.94203 0.00009 0.00071 0.00007 0.00078 1.94282 A6 1.97409 -0.00009 -0.00123 -0.00004 -0.00127 1.97282 A7 1.85186 0.00000 0.00034 0.00010 0.00043 1.85230 A8 1.92873 0.00008 0.00072 -0.00008 0.00064 1.92937 A9 1.82432 -0.00002 0.00019 0.00022 0.00041 1.82474 A10 1.94252 0.00004 -0.00046 0.00018 -0.00029 1.94223 A11 1.84452 -0.00002 0.00045 -0.00002 0.00043 1.84496 A12 1.93226 -0.00008 -0.00193 -0.00007 -0.00199 1.93027 A13 1.88918 -0.00001 0.00012 -0.00020 -0.00008 1.88910 A14 1.99123 0.00004 0.00091 0.00018 0.00109 1.99232 A15 1.85547 0.00004 0.00102 -0.00011 0.00091 1.85638 A16 1.93464 -0.00014 -0.00079 -0.00026 -0.00105 1.93359 A17 1.88055 0.00005 -0.00007 0.00025 0.00019 1.88073 A18 1.98090 0.00000 0.00027 -0.00004 0.00024 1.98114 A19 1.87910 -0.00003 0.00004 0.00002 0.00006 1.87915 A20 1.97263 0.00016 0.00053 0.00007 0.00059 1.97323 A21 1.80637 -0.00003 0.00005 -0.00001 0.00004 1.80642 A22 2.13955 0.00007 0.00040 0.00013 0.00053 2.14007 A23 2.08689 -0.00013 -0.00028 -0.00043 -0.00071 2.08618 A24 2.05504 0.00006 -0.00011 0.00030 0.00020 2.05524 A25 1.98460 -0.00008 -0.00094 0.00017 -0.00077 1.98383 A26 2.06867 0.00031 0.00046 -0.00006 0.00040 2.06907 A27 1.91575 -0.00009 -0.00021 -0.00021 -0.00042 1.91533 A28 1.89630 0.00002 -0.00012 0.00012 0.00001 1.89631 A29 2.10221 0.00020 -0.00072 0.00039 -0.00033 2.10187 A30 2.08198 -0.00017 -0.00012 -0.00001 -0.00013 2.08185 A31 2.09819 -0.00003 0.00072 -0.00035 0.00037 2.09857 A32 2.12029 0.00004 -0.00029 0.00045 0.00016 2.12045 A33 1.93372 0.00000 0.00032 0.00019 0.00051 1.93422 A34 1.91884 0.00001 -0.00050 -0.00016 -0.00066 1.91818 A35 1.83348 -0.00002 0.00037 0.00000 0.00037 1.83384 A36 1.92762 0.00001 -0.00023 -0.00001 -0.00024 1.92738 A37 1.91980 0.00000 0.00009 0.00000 0.00009 1.91989 A38 1.92848 0.00000 -0.00002 -0.00002 -0.00004 1.92844 A39 1.89998 0.00004 -0.00025 0.00007 -0.00018 1.89980 A40 1.93227 0.00009 -0.00076 0.00014 -0.00061 1.93166 A41 1.91359 -0.00019 0.00096 0.00010 0.00106 1.91465 A42 1.92077 -0.00002 -0.00002 0.00028 0.00025 1.92102 A43 1.87654 0.00003 0.00014 0.00004 0.00018 1.87672 A44 1.91973 0.00004 -0.00004 -0.00062 -0.00066 1.91907 A45 1.87684 -0.00005 0.00047 -0.00007 0.00041 1.87725 A46 1.95064 -0.00005 0.00033 -0.00036 -0.00002 1.95062 A47 2.04558 0.00015 -0.00128 0.00011 -0.00118 2.04440 A48 1.89256 0.00006 -0.00046 0.00037 -0.00009 1.89247 A49 1.79139 0.00003 0.00033 0.00025 0.00059 1.79198 A50 1.89528 -0.00013 0.00061 -0.00020 0.00040 1.89568 A51 1.89937 -0.00005 0.00050 -0.00019 0.00031 1.89968 A52 1.88461 0.00005 0.00039 0.00004 0.00043 1.88504 A53 1.95629 -0.00005 -0.00111 0.00007 -0.00104 1.95525 A54 1.88054 -0.00003 -0.00007 -0.00011 -0.00017 1.88036 A55 1.89514 0.00005 0.00030 -0.00002 0.00028 1.89542 A56 1.94598 0.00003 0.00003 0.00019 0.00023 1.94621 A57 1.95055 -0.00005 0.00039 -0.00019 0.00019 1.95075 A58 1.85446 0.00003 -0.00030 0.00020 -0.00010 1.85435 A59 1.95035 -0.00005 0.00002 -0.00007 -0.00005 1.95030 A60 1.90068 -0.00007 -0.00081 0.00008 -0.00073 1.89995 A61 1.94344 0.00011 0.00017 0.00006 0.00023 1.94367 A62 1.85916 0.00002 0.00048 -0.00006 0.00043 1.85958 A63 1.81288 -0.00016 -0.00039 0.00023 -0.00016 1.81272 A64 1.94505 0.00015 0.00060 0.00003 0.00063 1.94568 A65 1.91718 -0.00001 -0.00056 -0.00004 -0.00060 1.91657 A66 1.92350 0.00001 -0.00006 -0.00035 -0.00042 1.92309 A67 1.92133 0.00002 0.00065 -0.00001 0.00063 1.92196 A68 1.94005 -0.00003 -0.00023 0.00015 -0.00008 1.93997 A69 2.04311 -0.00004 0.00028 -0.00023 0.00007 2.04317 A70 2.10240 -0.00018 0.00024 -0.00039 -0.00017 2.10223 A71 1.86437 -0.00007 0.00048 -0.00034 0.00015 1.86452 A72 1.88469 -0.00006 0.00003 -0.00024 -0.00021 1.88447 A73 2.00040 -0.00011 -0.00064 -0.00070 -0.00136 1.99904 A74 2.12521 0.00006 0.00042 0.00070 0.00109 2.12630 A75 1.37187 -0.00001 0.00015 0.00000 0.00015 1.37203 A76 2.15747 0.00005 0.00021 -0.00003 0.00022 2.15769 A77 2.49881 -0.00012 -0.00450 -0.00305 -0.00755 2.49127 A78 2.01465 -0.00003 -0.00004 0.00021 0.00015 2.01480 A79 1.83482 -0.00004 -0.00035 -0.00035 -0.00068 1.83414 A80 1.91713 0.00006 -0.00005 0.00007 0.00001 1.91715 A81 1.92879 -0.00004 0.00016 0.00010 0.00025 1.92904 A82 1.93484 0.00000 -0.00003 0.00008 0.00005 1.93489 A83 1.93950 0.00001 0.00054 0.00015 0.00069 1.94018 A84 1.35075 -0.00004 -0.00021 -0.00010 -0.00033 1.35042 A85 1.90795 0.00001 -0.00027 -0.00006 -0.00033 1.90763 A86 2.62416 0.00013 0.00223 0.00132 0.00356 2.62772 A87 1.61790 -0.00011 -0.00196 -0.00130 -0.00325 1.61465 A88 1.88923 0.00001 0.00014 -0.00007 0.00006 1.88928 A89 1.92768 -0.00004 -0.00029 -0.00035 -0.00063 1.92705 A90 1.93820 0.00012 0.00013 0.00005 0.00018 1.93838 A91 1.90948 0.00004 0.00003 0.00027 0.00029 1.90977 A92 1.93360 -0.00009 -0.00050 0.00016 -0.00034 1.93327 A93 1.86581 -0.00003 0.00048 -0.00005 0.00043 1.86624 A94 1.93623 0.00002 -0.00025 0.00019 -0.00006 1.93617 A95 1.93296 -0.00006 -0.00057 0.00002 -0.00056 1.93241 A96 1.92126 0.00003 0.00012 0.00004 0.00016 1.92142 A97 1.82014 0.00002 0.00044 -0.00015 0.00028 1.82042 A98 1.94096 -0.00007 -0.00017 -0.00038 -0.00055 1.94041 A99 1.91018 0.00006 0.00045 0.00028 0.00073 1.91090 A100 1.92623 0.00000 0.00010 -0.00023 -0.00013 1.92610 A101 1.91703 0.00001 0.00007 -0.00006 0.00001 1.91704 A102 1.92980 0.00002 -0.00010 0.00019 0.00009 1.92989 A103 1.90238 0.00000 0.00019 0.00003 0.00022 1.90261 A104 1.84192 -0.00002 -0.00008 -0.00008 -0.00016 1.84176 A105 1.94519 0.00000 -0.00017 0.00013 -0.00004 1.94515 A106 1.92806 -0.00001 -0.00006 -0.00007 -0.00013 1.92793 A107 1.88756 0.00001 -0.00003 -0.00008 -0.00011 1.88746 A108 1.93307 -0.00003 -0.00025 0.00036 0.00011 1.93318 A109 1.88159 0.00000 0.00004 -0.00005 -0.00002 1.88158 A110 1.91895 0.00004 0.00005 -0.00010 -0.00005 1.91890 A111 1.91358 -0.00001 0.00026 -0.00007 0.00019 1.91377 A112 1.89198 0.00000 0.00085 -0.00020 0.00065 1.89264 A113 1.92070 -0.00002 -0.00108 -0.00008 -0.00116 1.91954 A114 1.93338 -0.00001 -0.00018 0.00044 0.00025 1.93363 A115 1.85414 0.00000 0.00011 -0.00037 -0.00026 1.85388 A116 1.93577 -0.00001 0.00011 0.00008 0.00018 1.93595 A117 1.92603 0.00003 0.00020 0.00010 0.00030 1.92633 A118 1.98040 0.00007 -0.00036 0.00037 0.00001 1.98041 A119 1.86003 0.00002 -0.00021 0.00011 -0.00010 1.85993 A120 1.90752 -0.00001 -0.00014 0.00000 -0.00014 1.90738 A121 1.86711 -0.00006 -0.00028 -0.00015 -0.00043 1.86668 A122 2.07534 -0.00007 -0.00110 0.00038 -0.00070 2.07464 A123 2.13753 -0.00003 0.00057 -0.00014 0.00042 2.13795 A124 2.20122 -0.00009 0.00101 0.00047 0.00148 2.20270 A125 2.06908 0.00011 0.00058 -0.00022 0.00036 2.06944 A126 1.78505 0.00011 0.00098 -0.00041 0.00060 1.78565 A127 2.15005 -0.00045 0.00003 -0.00040 -0.00037 2.14968 A128 1.94641 0.00012 0.00074 -0.00004 0.00070 1.94711 A129 1.83245 0.00000 -0.00001 0.00004 0.00003 1.83247 A130 1.93947 -0.00017 -0.00092 0.00008 -0.00084 1.93863 A131 1.90724 -0.00007 -0.00029 -0.00020 -0.00048 1.90676 A132 1.92945 -0.00004 -0.00032 -0.00006 -0.00039 1.92906 A133 1.90592 0.00016 0.00083 0.00020 0.00103 1.90695 A134 0.62487 0.00000 -0.00027 -0.00064 -0.00091 0.62396 A135 1.43993 -0.00022 -0.00274 -0.00257 -0.00533 1.43460 A136 1.70731 -0.00018 -0.00304 -0.00259 -0.00563 1.70168 A137 1.30923 -0.00028 -0.00515 -0.00471 -0.00985 1.29938 A138 1.54944 -0.00024 -0.00541 -0.00464 -0.01003 1.53941 A139 1.43717 -0.00026 -0.00423 -0.00488 -0.00911 1.42805 A140 1.62707 -0.00025 -0.00445 -0.00473 -0.00917 1.61789 D1 -0.05551 -0.00003 0.00079 0.00005 0.00084 -0.05468 D2 -3.13297 0.00000 0.00054 0.00008 0.00062 -3.13235 D3 2.94526 -0.00010 0.00038 -0.00038 0.00000 2.94526 D4 -0.13219 -0.00006 0.00013 -0.00034 -0.00021 -0.13241 D5 0.44262 -0.00002 -0.00191 -0.00059 -0.00250 0.44012 D6 -2.57153 0.00007 -0.00137 -0.00017 -0.00154 -2.57308 D7 2.22936 -0.00005 0.00631 0.00146 0.00777 2.23713 D8 -0.95518 0.00007 0.00305 0.00224 0.00529 -0.94989 D9 -1.03763 -0.00011 0.00595 0.00108 0.00702 -1.03060 D10 2.06102 0.00001 0.00269 0.00186 0.00455 2.06556 D11 3.05948 0.00001 0.00208 -0.00016 0.00192 3.06140 D12 1.01246 0.00002 0.00191 0.00000 0.00191 1.01436 D13 -0.98960 0.00003 0.00140 0.00017 0.00157 -0.98803 D14 1.00215 -0.00001 0.00157 -0.00017 0.00140 1.00354 D15 -1.04487 0.00000 0.00140 -0.00002 0.00138 -1.04349 D16 -3.04692 0.00001 0.00089 0.00016 0.00104 -3.04588 D17 -1.04522 0.00002 0.00165 -0.00047 0.00118 -1.04404 D18 -3.09224 0.00002 0.00148 -0.00031 0.00116 -3.09107 D19 1.18890 0.00003 0.00096 -0.00014 0.00083 1.18972 D20 -0.90192 0.00006 0.00061 0.00070 0.00131 -0.90062 D21 -3.00949 0.00007 0.00069 0.00088 0.00156 -3.00793 D22 1.23446 -0.00001 -0.00036 0.00083 0.00046 1.23492 D23 -1.57698 -0.00008 -0.00150 -0.00135 -0.00285 -1.57984 D24 0.60549 -0.00015 -0.00263 -0.00174 -0.00437 0.60112 D25 2.59091 -0.00012 -0.00181 -0.00156 -0.00337 2.58754 D26 -0.60272 0.00006 -0.00153 -0.00030 -0.00183 -0.60455 D27 1.44922 -0.00002 -0.00197 -0.00027 -0.00224 1.44698 D28 -2.84469 -0.00003 -0.00180 -0.00014 -0.00195 -2.84663 D29 1.41698 0.00005 -0.00118 -0.00034 -0.00151 1.41547 D30 -2.81426 -0.00003 -0.00162 -0.00031 -0.00192 -2.81619 D31 -0.82498 -0.00004 -0.00144 -0.00018 -0.00163 -0.82661 D32 -2.80467 0.00012 0.00075 -0.00051 0.00024 -2.80443 D33 -0.75272 0.00003 0.00031 -0.00048 -0.00017 -0.75289 D34 1.23655 0.00002 0.00048 -0.00035 0.00013 1.23668 D35 -1.53000 -0.00010 -0.00696 0.00032 -0.00665 -1.53665 D36 0.67730 -0.00009 -0.00848 0.00065 -0.00783 0.66947 D37 2.75801 -0.00006 -0.00710 0.00043 -0.00667 2.75134 D38 0.15619 0.00001 0.00092 0.00038 0.00131 0.15749 D39 -3.04844 -0.00003 0.00116 0.00032 0.00148 -3.04695 D40 -1.89665 0.00004 0.00142 0.00021 0.00163 -1.89501 D41 1.18192 0.00000 0.00166 0.00015 0.00181 1.18373 D42 2.40261 0.00001 0.00106 0.00017 0.00123 2.40384 D43 -0.80201 -0.00003 0.00130 0.00011 0.00141 -0.80061 D44 1.07177 -0.00003 0.00045 -0.00010 0.00035 1.07212 D45 -1.15053 0.00003 0.00086 0.00023 0.00109 -1.14944 D46 3.10506 0.00002 0.00054 0.00017 0.00071 3.10578 D47 2.69171 -0.00017 0.00052 -0.00014 0.00039 2.69210 D48 -1.52087 -0.00017 0.00052 -0.00040 0.00012 -1.52076 D49 0.63709 -0.00011 0.00024 -0.00022 0.00002 0.63711 D50 -0.12400 -0.00003 -0.00451 -0.00140 -0.00592 -0.12991 D51 3.06095 -0.00015 -0.00121 -0.00220 -0.00340 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-0.00001 0.00048 -0.00078 -0.00030 1.16045 D178 -3.06700 -0.00001 0.00047 -0.00093 -0.00046 -3.06746 D179 -0.96971 -0.00003 0.00062 -0.00085 -0.00023 -0.96995 D180 -3.03132 -0.00003 0.00033 -0.00065 -0.00032 -3.03165 D181 -0.97589 -0.00002 0.00032 -0.00080 -0.00048 -0.97637 D182 1.12139 -0.00004 0.00047 -0.00072 -0.00025 1.12114 D183 1.47621 -0.00001 0.00132 -0.00004 0.00128 1.47749 D184 -2.72398 -0.00001 0.00134 -0.00026 0.00108 -2.72289 D185 -0.66133 -0.00003 0.00142 -0.00019 0.00123 -0.66010 D186 -1.05686 0.00002 -0.00123 0.00180 0.00057 -1.05629 D187 0.98773 0.00001 -0.00071 0.00131 0.00060 0.98833 D188 3.08736 0.00002 -0.00040 0.00123 0.00083 3.08819 D189 -3.11595 0.00001 -0.00118 0.00196 0.00078 -3.11517 D190 -1.07136 0.00000 -0.00067 0.00148 0.00081 -1.07055 D191 1.02827 0.00001 -0.00036 0.00140 0.00104 1.02931 D192 1.08189 0.00000 -0.00154 0.00214 0.00059 1.08248 D193 3.12649 -0.00001 -0.00103 0.00165 0.00062 3.12711 D194 -1.05707 0.00000 -0.00072 0.00157 0.00085 -1.05622 D195 -0.90346 0.00002 0.00047 -0.00010 0.00037 -0.90309 D196 -3.03925 0.00003 0.00067 -0.00018 0.00049 -3.03876 D197 1.17822 0.00001 0.00044 -0.00001 0.00043 1.17865 D198 -0.18089 -0.00004 0.00272 0.00038 0.00311 -0.17778 D199 3.01283 -0.00006 0.00154 -0.00015 0.00139 3.01422 D200 -2.69466 0.00006 0.00106 -0.00029 0.00076 -2.69390 D201 -1.62829 0.00000 -0.00128 -0.00083 -0.00211 -1.63040 D202 -1.95180 0.00002 -0.00120 -0.00045 -0.00163 -1.95343 D203 -2.25885 -0.00002 -0.00131 -0.00050 -0.00181 -2.26066 D204 0.82328 -0.00009 -0.00047 -0.00017 -0.00065 0.82264 D205 0.49978 -0.00007 -0.00039 0.00021 -0.00017 0.49961 D206 0.19273 -0.00011 -0.00050 0.00016 -0.00035 0.19238 D207 1.12129 -0.00005 -0.00443 -0.00125 -0.00568 1.11562 D208 -3.09843 -0.00007 -0.00439 -0.00148 -0.00587 -3.10430 D209 -1.04008 0.00004 -0.00388 -0.00119 -0.00506 -1.04515 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.042872 0.001800 NO RMS Displacement 0.007503 0.001200 NO Predicted change in Energy=-1.278639D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 01:48:56 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.883066 0.023716 1.535166 2 6 0 -3.439012 -1.367140 -0.306779 3 6 0 -4.507427 -0.616977 -1.121101 4 6 0 -4.583006 0.866199 -0.712007 5 6 0 -4.316226 1.028893 0.765502 6 1 0 -5.464653 -1.093309 -0.866260 7 1 0 -3.793872 1.403870 -1.254354 8 1 0 -4.430015 2.020718 1.193978 9 1 0 -3.446285 -2.432182 -0.543517 10 8 0 -3.692172 -1.270738 1.094244 11 8 0 -2.128220 -0.825966 -0.472483 12 8 0 -4.315488 -0.825211 -2.501138 13 1 0 -3.701314 -0.154968 -2.852957 14 8 0 -5.771572 1.508916 -1.134968 15 1 0 -6.529381 1.065210 -0.719607 16 6 0 -3.380910 0.227041 2.942729 17 8 0 -3.870115 -0.494052 3.940182 18 8 0 -2.482985 1.031144 3.146920 19 6 0 -5.000461 -1.377970 3.750758 20 1 0 -5.757400 -0.910158 3.116358 21 1 0 -4.666143 -2.319994 3.313320 22 1 0 -5.401712 -1.542670 4.749785 23 6 0 -0.337268 -0.198304 -1.844207 24 6 0 0.980144 -0.921534 0.092472 25 6 0 0.973868 -2.242158 -0.681922 26 6 0 -0.487412 -2.603973 -1.041311 27 6 0 -1.293834 -1.351905 -1.522755 28 1 0 0.328227 -0.506547 -2.659599 29 1 0 1.358278 -3.025301 -0.019024 30 1 0 -0.431244 -3.324379 -1.860791 31 1 0 -1.903373 -1.588208 -2.395772 32 1 0 0.352457 -1.057594 0.985757 33 8 0 0.433145 0.157741 -0.688208 34 8 0 2.201070 -0.505885 0.635564 35 8 0 1.727222 -2.159463 -1.880491 36 1 0 2.653314 -2.378601 -1.649013 37 8 0 -1.143570 -3.260159 0.028202 38 1 0 -1.422714 -2.584379 0.668628 39 6 0 -1.133206 1.009483 -2.332040 40 8 0 -0.810342 2.167352 -1.735761 41 8 0 -1.972751 0.913437 -3.204895 42 6 0 -1.438419 3.354091 -2.294380 43 1 0 -0.979891 4.191298 -1.769549 44 1 0 -1.237748 3.410039 -3.365322 45 1 0 -2.517985 3.329331 -2.130206 46 6 0 3.737952 1.335252 0.294342 47 6 0 5.285282 0.410247 1.824523 48 6 0 4.983468 -1.022578 1.333743 49 6 0 4.461642 -0.993766 -0.102300 50 6 0 3.255609 -0.052903 -0.215794 51 1 0 4.575476 1.657912 -0.331029 52 1 0 4.228457 -1.484998 1.978495 53 1 0 5.258429 -0.598338 -0.748167 54 1 0 2.917209 0.008556 -1.253584 55 1 0 5.462956 0.424565 2.908037 56 8 0 4.164509 1.245372 1.644453 57 8 0 6.384289 0.940853 1.121706 58 1 0 7.022233 0.212126 1.012242 59 8 0 6.184218 -1.803215 1.289884 60 1 0 6.356466 -2.175967 2.169193 61 8 0 4.100020 -2.300885 -0.534063 62 1 0 4.861727 -2.879252 -0.356139 63 6 0 2.605233 2.359141 0.253026 64 8 0 2.446904 3.106274 -0.850919 65 8 0 1.808474 2.487106 1.159775 66 6 0 3.412899 3.148381 -1.919821 67 1 0 3.516898 2.174182 -2.406259 68 1 0 3.011031 3.865987 -2.634928 69 1 0 4.382604 3.502550 -1.559685 70 19 0 -0.686117 1.830391 1.270843 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1414563 0.0575554 0.0559724 Leave Link 202 at Fri Oct 17 01:48:56 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5992.1031431687 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 01:48:56 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= 668 RedAO= T EigKep= 1.11D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 647 647 647 653 653 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 01:48:58 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 01:48:58 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.001419 -0.000569 0.001310 Rot= 1.000000 -0.000119 -0.000003 -0.000055 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81473199279 Leave Link 401 at Fri Oct 17 01:49:10 2014, MaxMem= 1048576000 cpu: 96.8 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99749651317 DIIS: error= 1.95D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99749651317 IErMin= 1 ErrMin= 1.95D-04 ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.902 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=1.94D-03 OVMax= 2.02D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.87D-05 CP: 1.00D+00 E= -2771.99770821910 Delta-E= -0.000211705936 Rises=F Damp=F DIIS: error= 4.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99770821910 IErMin= 2 ErrMin= 4.59D-05 ErrMax= 4.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-06 BMatP= 1.11D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-01 0.106D+01 Coeff: -0.563D-01 0.106D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.21D-06 MaxDP=4.41D-04 DE=-2.12D-04 OVMax= 5.78D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.80D-06 CP: 1.00D+00 1.07D+00 E= -2771.99770825154 Delta-E= -0.000000032442 Rises=F Damp=F DIIS: error= 7.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.99770825154 IErMin= 2 ErrMin= 4.59D-05 ErrMax= 7.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-06 BMatP= 2.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-01 0.643D+00 0.405D+00 Coeff: -0.481D-01 0.643D+00 0.405D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=3.45D-04 DE=-3.24D-08 OVMax= 4.34D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.73D-06 CP: 1.00D+00 1.08D+00 4.96D-01 E= -2771.99771138478 Delta-E= -0.000003133238 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99771138478 IErMin= 4 ErrMin= 2.76D-05 ErrMax= 2.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 2.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-01 0.222D+00 0.239D+00 0.557D+00 Coeff: -0.187D-01 0.222D+00 0.239D+00 0.557D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=9.26D-07 MaxDP=1.17D-04 DE=-3.13D-06 OVMax= 1.25D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.80D-07 CP: 1.00D+00 1.09D+00 5.47D-01 6.72D-01 E= -2771.99771161366 Delta-E= -0.000000228882 Rises=F Damp=F DIIS: error= 6.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99771161366 IErMin= 5 ErrMin= 6.22D-06 ErrMax= 6.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-08 BMatP= 3.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-02 0.649D-01 0.102D+00 0.343D+00 0.497D+00 Coeff: -0.602D-02 0.649D-01 0.102D+00 0.343D+00 0.497D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.28D-07 MaxDP=3.11D-05 DE=-2.29D-07 OVMax= 2.85D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.88D-07 CP: 1.00D+00 1.09D+00 5.61D-01 7.45D-01 6.67D-01 E= -2771.99771165152 Delta-E= -0.000000037859 Rises=F Damp=F DIIS: error= 8.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99771165152 IErMin= 6 ErrMin= 8.57D-07 ErrMax= 8.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-09 BMatP= 4.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-03-0.914D-03 0.143D-01 0.829D-01 0.215D+00 0.689D+00 Coeff: -0.279D-03-0.914D-03 0.143D-01 0.829D-01 0.215D+00 0.689D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=9.09D-08 MaxDP=5.68D-06 DE=-3.79D-08 OVMax= 1.22D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.57D-08 CP: 1.00D+00 1.09D+00 5.66D-01 7.61D-01 7.09D-01 CP: 7.76D-01 E= -2771.99771165320 Delta-E= -0.000000001675 Rises=F Damp=F DIIS: error= 3.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99771165320 IErMin= 7 ErrMin= 3.20D-07 ErrMax= 3.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-10 BMatP= 2.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-03-0.829D-02-0.374D-02 0.775D-02 0.641D-01 0.390D+00 Coeff-Com: 0.549D+00 Coeff: 0.523D-03-0.829D-02-0.374D-02 0.775D-02 0.641D-01 0.390D+00 Coeff: 0.549D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.64D-08 MaxDP=3.31D-06 DE=-1.68D-09 OVMax= 4.33D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 1.00D+00 1.09D+00 5.66D-01 7.64D-01 7.24D-01 CP: 8.41D-01 6.77D-01 E= -2771.99771165372 Delta-E= -0.000000000522 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99771165372 IErMin= 8 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-11 BMatP= 4.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-03-0.429D-02-0.309D-02-0.268D-02 0.156D-01 0.149D+00 Coeff-Com: 0.294D+00 0.551D+00 Coeff: 0.298D-03-0.429D-02-0.309D-02-0.268D-02 0.156D-01 0.149D+00 Coeff: 0.294D+00 0.551D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=1.59D-06 DE=-5.22D-10 OVMax= 2.32D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.09D+00 5.66D-01 7.64D-01 7.27D-01 CP: 8.57D-01 7.45D-01 7.37D-01 E= -2771.99771165384 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 7.15D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99771165384 IErMin= 9 ErrMin= 7.15D-08 ErrMax= 7.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 4.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.737D-04-0.881D-03-0.116D-02-0.362D-02-0.455D-02 0.103D-01 Coeff-Com: 0.697D-01 0.366D+00 0.565D+00 Coeff: 0.737D-04-0.881D-03-0.116D-02-0.362D-02-0.455D-02 0.103D-01 Coeff: 0.697D-01 0.366D+00 0.565D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.72D-09 MaxDP=6.51D-07 DE=-1.20D-10 OVMax= 8.18D-07 SCF Done: E(RB3LYP) = -2771.99771165 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0072 KE= 2.752222378046D+03 PE=-1.846310248761D+04 EE= 6.946779254746D+03 Leave Link 502 at Fri Oct 17 01:51:44 2014, MaxMem= 1048576000 cpu: 1224.1 (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 Fri Oct 17 01:51:44 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 01:51:44 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Fri Oct 17 01:52:39 2014, MaxMem= 1048576000 cpu: 438.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.22287298D-01 4.47978017D-01 6.64764382D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085807 0.000038089 -0.000041197 2 6 0.000074554 -0.000034591 0.000091781 3 6 -0.000045937 0.000061766 -0.000023852 4 6 -0.000165999 0.000108371 -0.000121331 5 6 0.000010080 -0.000020084 -0.000050838 6 1 -0.000025257 0.000031722 0.000009350 7 1 -0.000006422 0.000011067 0.000038344 8 1 0.000005544 -0.000031710 0.000065784 9 1 -0.000009087 0.000036875 -0.000021353 10 8 0.000074552 0.000112322 -0.000066839 11 8 -0.000054749 -0.000043228 0.000049447 12 8 0.000021848 -0.000067029 0.000021323 13 1 -0.000022477 0.000044330 -0.000036657 14 8 0.000154469 -0.000102054 0.000014070 15 1 -0.000020307 0.000005276 -0.000004073 16 6 0.000250839 -0.000440428 -0.000133017 17 8 0.000045347 0.000241607 0.000117918 18 8 -0.000099419 0.000146818 0.000051695 19 6 -0.000121038 -0.000152286 -0.000025710 20 1 -0.000012615 0.000014352 0.000033850 21 1 -0.000024969 0.000041874 0.000015167 22 1 0.000010921 -0.000006341 -0.000003161 23 6 -0.000023515 -0.000055728 0.000511998 24 6 0.000092439 -0.000042081 0.000194298 25 6 0.000210002 0.000039354 -0.000212536 26 6 -0.000136283 0.000000811 0.000069803 27 6 0.000128133 0.000001007 -0.000111154 28 1 -0.000010835 0.000043662 -0.000064367 29 1 -0.000049798 -0.000027654 -0.000024622 30 1 -0.000025797 0.000012895 0.000013949 31 1 0.000011546 0.000028695 0.000012533 32 1 -0.000008679 -0.000062728 -0.000030249 33 8 0.000014189 0.000061911 -0.000425480 34 8 -0.000283416 0.000114113 0.000174020 35 8 -0.000096398 -0.000112053 0.000130741 36 1 0.000010355 0.000069509 0.000004473 37 8 0.000097221 0.000004670 -0.000020326 38 1 -0.000068560 0.000009724 -0.000038865 39 6 0.000165822 0.000012122 -0.000307572 40 8 -0.000027551 -0.000056822 0.000048415 41 8 -0.000034217 0.000021729 0.000168171 42 6 0.000268408 0.000066789 -0.000052638 43 1 0.000007161 -0.000005140 -0.000008179 44 1 -0.000070734 -0.000001769 -0.000002202 45 1 0.000002122 -0.000023816 0.000083768 46 6 -0.000247248 -0.000244736 0.000089306 47 6 -0.000038322 -0.000058717 0.000016215 48 6 0.000068237 0.000012389 0.000035888 49 6 -0.000029149 -0.000036547 -0.000022192 50 6 0.000217804 0.000038770 -0.000156671 51 1 -0.000014260 0.000029284 0.000000408 52 1 0.000014244 0.000004941 -0.000013841 53 1 0.000002157 -0.000018134 0.000003616 54 1 -0.000015492 -0.000029647 0.000045463 55 1 -0.000018616 0.000053804 -0.000027977 56 8 -0.000007712 -0.000027526 -0.000056341 57 8 0.000037272 0.000014714 0.000059222 58 1 -0.000026422 -0.000001254 -0.000037367 59 8 -0.000062941 -0.000032648 -0.000054079 60 1 0.000024595 0.000018045 0.000028185 61 8 0.000046449 0.000085087 0.000004280 62 1 0.000007021 -0.000039782 0.000028645 63 6 0.000337038 0.000438366 -0.000271595 64 8 -0.000154690 -0.000045569 0.000079256 65 8 0.000152217 0.000053285 -0.000096807 66 6 0.000052769 0.000032561 0.000030497 67 1 0.000016675 0.000002669 -0.000026390 68 1 -0.000010124 -0.000044403 -0.000017149 69 1 -0.000009143 -0.000022391 0.000018175 70 19 -0.000468048 -0.000278482 0.000246576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511998 RMS 0.000114747 Leave Link 716 at Fri Oct 17 01:52:39 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290852 RMS 0.000057829 Search for a local minimum. Step number 27 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .57829D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 DE= -1.87D-05 DEPred=-1.28D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 6.37D-02 DXNew= 1.5205D+00 1.9125D-01 Trust test= 1.46D+00 RLast= 6.37D-02 DXMaxT set to 9.04D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 0 0 1 ITU= 0 1 0 0 -1 1 0 Eigenvalues --- 0.00147 0.00274 0.00371 0.00497 0.00528 Eigenvalues --- 0.00615 0.00678 0.00760 0.00826 0.00907 Eigenvalues --- 0.01123 0.01164 0.01335 0.01426 0.01467 Eigenvalues --- 0.01512 0.01528 0.01542 0.01601 0.01642 Eigenvalues --- 0.01662 0.01749 0.01882 0.01971 0.02023 Eigenvalues --- 0.02057 0.02120 0.02222 0.02267 0.02356 Eigenvalues --- 0.02542 0.02682 0.02908 0.03099 0.03203 Eigenvalues --- 0.03405 0.03407 0.03684 0.03841 0.03925 Eigenvalues --- 0.04036 0.04203 0.04453 0.04518 0.04598 Eigenvalues --- 0.04731 0.04826 0.04950 0.04968 0.05069 Eigenvalues --- 0.05141 0.05175 0.05208 0.05336 0.05462 Eigenvalues --- 0.05530 0.05628 0.05779 0.05941 0.06347 Eigenvalues --- 0.06486 0.06592 0.06599 0.06784 0.06962 Eigenvalues --- 0.07068 0.07161 0.07191 0.07342 0.07400 Eigenvalues --- 0.07781 0.07884 0.07971 0.08589 0.08906 Eigenvalues --- 0.09010 0.09308 0.09565 0.09690 0.10126 Eigenvalues --- 0.10191 0.10318 0.10748 0.10803 0.10847 Eigenvalues --- 0.11222 0.11327 0.12121 0.13349 0.13514 Eigenvalues --- 0.13856 0.14858 0.15008 0.15345 0.15465 Eigenvalues --- 0.15802 0.15910 0.15969 0.15997 0.15998 Eigenvalues --- 0.16003 0.16013 0.16031 0.16044 0.16074 Eigenvalues --- 0.16138 0.16305 0.16429 0.16586 0.16948 Eigenvalues --- 0.17232 0.18040 0.18203 0.18489 0.18924 Eigenvalues --- 0.19132 0.19509 0.19757 0.20131 0.20686 Eigenvalues --- 0.21240 0.21790 0.22733 0.22823 0.23219 Eigenvalues --- 0.24114 0.24499 0.24801 0.24909 0.25220 Eigenvalues --- 0.25831 0.26027 0.26679 0.26815 0.26925 Eigenvalues --- 0.27113 0.27185 0.28206 0.28742 0.29564 Eigenvalues --- 0.30727 0.31333 0.31402 0.31473 0.31594 Eigenvalues --- 0.31716 0.31772 0.31790 0.31813 0.31843 Eigenvalues --- 0.31854 0.31946 0.32059 0.32259 0.33089 Eigenvalues --- 0.33635 0.33843 0.33912 0.33994 0.34065 Eigenvalues --- 0.34071 0.34207 0.34296 0.34403 0.34453 Eigenvalues --- 0.34493 0.35671 0.37394 0.38053 0.38545 Eigenvalues --- 0.39149 0.39719 0.41532 0.41763 0.41970 Eigenvalues --- 0.42188 0.43206 0.43519 0.43708 0.44091 Eigenvalues --- 0.44316 0.44721 0.45092 0.45398 0.45564 Eigenvalues --- 0.46506 0.47179 0.47960 0.49598 0.54552 Eigenvalues --- 0.55554 0.55685 0.56895 0.57542 0.57734 Eigenvalues --- 0.57804 0.58072 0.58218 0.60844 0.65086 Eigenvalues --- 0.81681 0.98117 1.00125 2.19375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.67052955D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.07D-05 SmlDif= 1.00D-05 RMS Error= 0.2008954950D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.39129 -0.03783 -0.64063 0.14376 0.14342 Iteration 1 RMS(Cart)= 0.00725677 RMS(Int)= 0.00001260 Iteration 2 RMS(Cart)= 0.00002353 RMS(Int)= 0.00000488 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000488 ITry= 1 IFail=0 DXMaxC= 3.30D-02 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52856 0.00001 0.00024 0.00007 0.00032 2.52888 R2 2.60924 -0.00011 -0.00039 -0.00011 -0.00050 2.60874 R3 2.85013 0.00007 0.00026 -0.00014 0.00012 2.85025 R4 2.90758 0.00011 0.00000 0.00005 0.00004 2.90763 R5 2.06181 -0.00003 0.00011 -0.00003 0.00009 2.06189 R6 2.69658 -0.00008 -0.00007 -0.00002 -0.00008 2.69650 R7 2.69808 -0.00004 -0.00015 -0.00007 -0.00022 2.69786 R8 2.91097 0.00000 -0.00008 0.00001 -0.00008 2.91089 R9 2.07708 0.00001 0.00011 0.00002 0.00013 2.07721 R10 2.66224 0.00001 0.00001 -0.00001 -0.00001 2.66223 R11 2.85384 0.00006 -0.00009 0.00012 0.00003 2.85387 R12 2.07523 -0.00002 0.00031 -0.00005 0.00026 2.07549 R13 2.67560 -0.00016 -0.00026 -0.00016 -0.00042 2.67518 R14 2.05299 0.00000 0.00005 0.00001 0.00006 2.05305 R15 2.72270 0.00005 0.00029 -0.00003 0.00026 2.72296 R16 1.84208 0.00003 -0.00015 0.00006 -0.00009 1.84199 R17 1.83573 0.00001 -0.00002 0.00000 -0.00002 1.83571 R18 2.50288 0.00007 -0.00001 -0.00003 -0.00004 2.50284 R19 2.31022 0.00003 0.00004 0.00003 0.00007 2.31029 R20 2.73513 0.00016 0.00002 0.00003 0.00005 2.73518 R21 2.06514 -0.00001 -0.00008 0.00000 -0.00008 2.06506 R22 2.06191 -0.00005 0.00008 -0.00002 0.00006 2.06196 R23 2.05814 0.00000 0.00002 0.00001 0.00004 2.05817 R24 2.89637 -0.00009 -0.00058 -0.00010 -0.00068 2.89569 R25 2.07247 0.00003 0.00011 0.00006 0.00018 2.07265 R26 2.71005 -0.00029 0.00006 -0.00027 -0.00020 2.70985 R27 2.88469 -0.00005 0.00057 -0.00010 0.00048 2.88517 R28 2.89306 0.00006 0.00019 0.00016 0.00035 2.89341 R29 2.07909 -0.00001 0.00015 -0.00002 0.00013 2.07922 R30 2.72114 0.00008 -0.00006 -0.00005 -0.00011 2.72103 R31 2.64452 -0.00011 -0.00034 -0.00005 -0.00039 2.64413 R32 2.92475 0.00006 -0.00001 0.00023 0.00022 2.92497 R33 2.07054 -0.00001 0.00003 0.00000 0.00004 2.07057 R34 2.67978 -0.00016 0.00006 -0.00001 0.00005 2.67983 R35 2.95776 -0.00005 -0.00028 0.00009 -0.00019 2.95756 R36 2.06464 -0.00002 0.00019 -0.00005 0.00013 2.06477 R37 2.67580 -0.00006 0.00002 -0.00004 -0.00003 2.67577 R38 2.06105 -0.00002 0.00009 -0.00001 0.00007 2.06112 R39 2.70043 0.00017 0.00000 0.00018 0.00017 2.70060 R40 1.85082 -0.00001 -0.00003 0.00003 0.00000 1.85082 R41 1.83678 0.00000 -0.00005 0.00001 -0.00004 1.83674 R42 2.53565 -0.00005 -0.00020 -0.00023 -0.00042 2.53524 R43 2.29579 -0.00010 0.00005 0.00000 0.00006 2.29585 R44 7.03388 0.00002 0.00092 0.00304 0.00394 7.03782 R45 2.74816 0.00000 0.00010 -0.00014 -0.00005 2.74812 R46 5.72205 0.00003 0.00799 0.00863 0.01663 5.73868 R47 2.05851 -0.00001 -0.00007 -0.00001 -0.00008 2.05843 R48 2.06172 -0.00001 0.00008 0.00002 0.00010 2.06182 R49 2.06407 0.00001 -0.00002 0.00001 -0.00001 2.06406 R50 7.46345 -0.00007 0.00486 0.00759 0.01245 7.47590 R51 2.93964 -0.00005 0.00029 0.00006 0.00035 2.94000 R52 2.06719 0.00000 0.00030 0.00002 0.00032 2.06752 R53 2.68103 -0.00005 -0.00006 -0.00014 -0.00020 2.68084 R54 2.88646 0.00001 -0.00011 0.00004 -0.00007 2.88639 R55 2.91835 -0.00004 0.00008 0.00002 0.00010 2.91845 R56 2.07507 -0.00003 0.00003 -0.00003 0.00000 2.07506 R57 2.66310 -0.00001 -0.00019 -0.00005 -0.00023 2.66287 R58 2.66130 0.00001 0.00018 -0.00004 0.00013 2.66144 R59 2.88785 -0.00002 0.00025 -0.00005 0.00019 2.88805 R60 2.06973 -0.00002 0.00003 -0.00002 0.00001 2.06974 R61 2.70773 -0.00002 0.00022 -0.00007 0.00016 2.70789 R62 2.89851 0.00004 -0.00012 -0.00003 -0.00015 2.89836 R63 2.07730 -0.00001 0.00008 0.00001 0.00008 2.07739 R64 2.68963 -0.00006 0.00003 -0.00005 -0.00001 2.68961 R65 2.06603 -0.00004 -0.00004 -0.00006 -0.00009 2.06594 R66 1.84188 -0.00001 0.00004 -0.00002 0.00001 1.84189 R67 1.83391 0.00002 -0.00004 0.00002 -0.00001 1.83389 R68 1.83835 0.00003 -0.00002 0.00002 -0.00001 1.83834 R69 2.53672 -0.00009 -0.00077 0.00011 -0.00066 2.53606 R70 2.29381 0.00002 0.00029 0.00004 0.00031 2.29413 R71 6.58659 0.00010 0.00127 0.00062 0.00191 6.58849 R72 2.72374 0.00004 -0.00027 0.00005 -0.00022 2.72353 R73 4.87923 0.00020 0.00217 0.00067 0.00282 4.88205 R74 2.06707 0.00001 -0.00006 0.00000 -0.00006 2.06701 R75 2.05957 -0.00001 -0.00003 0.00000 -0.00003 2.05954 R76 2.06617 -0.00001 0.00014 -0.00003 0.00011 2.06628 A1 2.17165 -0.00001 0.00036 0.00011 0.00047 2.17211 A2 2.14520 -0.00002 -0.00116 -0.00010 -0.00125 2.14394 A3 1.95884 0.00002 0.00066 0.00004 0.00070 1.95954 A4 1.93527 -0.00001 -0.00071 0.00011 -0.00060 1.93467 A5 1.94282 0.00000 0.00044 0.00012 0.00056 1.94337 A6 1.97282 0.00008 -0.00078 -0.00015 -0.00093 1.97189 A7 1.85230 0.00001 0.00046 -0.00011 0.00035 1.85265 A8 1.92937 -0.00002 0.00045 0.00012 0.00056 1.92993 A9 1.82474 -0.00006 0.00030 -0.00010 0.00020 1.82493 A10 1.94223 0.00001 -0.00017 -0.00018 -0.00035 1.94188 A11 1.84496 0.00001 0.00003 0.00028 0.00031 1.84527 A12 1.93027 -0.00001 -0.00123 -0.00014 -0.00137 1.92889 A13 1.88910 -0.00002 -0.00009 -0.00022 -0.00031 1.88879 A14 1.99232 0.00002 0.00077 0.00030 0.00106 1.99339 A15 1.85638 0.00000 0.00072 -0.00004 0.00068 1.85706 A16 1.93359 -0.00005 -0.00078 -0.00024 -0.00102 1.93257 A17 1.88073 0.00004 0.00002 0.00026 0.00028 1.88102 A18 1.98114 -0.00002 0.00016 -0.00002 0.00015 1.98129 A19 1.87915 -0.00002 -0.00016 0.00001 -0.00015 1.87900 A20 1.97323 0.00007 0.00069 -0.00004 0.00065 1.97388 A21 1.80642 -0.00001 0.00009 0.00006 0.00015 1.80657 A22 2.14007 0.00003 0.00039 0.00004 0.00042 2.14049 A23 2.08618 -0.00009 -0.00059 -0.00020 -0.00079 2.08539 A24 2.05524 0.00006 0.00020 0.00018 0.00038 2.05562 A25 1.98383 0.00004 -0.00061 0.00001 -0.00060 1.98323 A26 2.06907 0.00010 0.00051 -0.00018 0.00034 2.06941 A27 1.91533 0.00003 -0.00019 0.00028 0.00009 1.91543 A28 1.89631 0.00003 0.00007 0.00005 0.00012 1.89643 A29 2.10187 0.00028 0.00001 -0.00007 -0.00006 2.10181 A30 2.08185 -0.00011 -0.00038 0.00012 -0.00026 2.08159 A31 2.09857 -0.00016 0.00032 -0.00003 0.00030 2.09886 A32 2.12045 0.00016 0.00007 0.00002 0.00009 2.12054 A33 1.93422 0.00000 0.00020 0.00005 0.00025 1.93447 A34 1.91818 0.00002 -0.00029 -0.00013 -0.00042 1.91776 A35 1.83384 -0.00002 0.00018 0.00008 0.00026 1.83410 A36 1.92738 0.00002 -0.00006 0.00000 -0.00006 1.92732 A37 1.91989 -0.00001 0.00001 0.00001 0.00002 1.91991 A38 1.92844 0.00000 -0.00003 0.00000 -0.00003 1.92841 A39 1.89980 0.00002 -0.00028 0.00001 -0.00027 1.89953 A40 1.93166 0.00006 -0.00017 0.00014 -0.00003 1.93164 A41 1.91465 -0.00007 0.00054 0.00067 0.00121 1.91586 A42 1.92102 0.00000 0.00015 0.00003 0.00018 1.92120 A43 1.87672 -0.00001 -0.00026 -0.00006 -0.00032 1.87640 A44 1.91907 -0.00002 0.00001 -0.00078 -0.00077 1.91830 A45 1.87725 -0.00003 0.00000 -0.00012 -0.00012 1.87713 A46 1.95062 -0.00003 -0.00003 0.00009 0.00007 1.95069 A47 2.04440 0.00009 -0.00048 0.00038 -0.00010 2.04430 A48 1.89247 0.00003 -0.00010 0.00006 -0.00004 1.89242 A49 1.79198 0.00000 0.00045 -0.00001 0.00045 1.79243 A50 1.89568 -0.00006 0.00020 -0.00041 -0.00022 1.89547 A51 1.89968 -0.00003 0.00023 -0.00016 0.00007 1.89975 A52 1.88504 0.00002 0.00036 0.00000 0.00036 1.88540 A53 1.95525 0.00002 -0.00066 0.00045 -0.00022 1.95503 A54 1.88036 -0.00001 -0.00034 -0.00028 -0.00062 1.87974 A55 1.89542 0.00000 0.00035 0.00001 0.00036 1.89578 A56 1.94621 -0.00001 0.00007 -0.00005 0.00002 1.94623 A57 1.95075 -0.00004 0.00031 0.00018 0.00050 1.95124 A58 1.85435 0.00000 -0.00020 0.00005 -0.00015 1.85421 A59 1.95030 0.00005 -0.00013 -0.00005 -0.00017 1.95013 A60 1.89995 0.00002 -0.00056 0.00002 -0.00054 1.89941 A61 1.94367 0.00000 0.00012 -0.00008 0.00004 1.94371 A62 1.85958 -0.00002 0.00042 -0.00014 0.00028 1.85986 A63 1.81272 -0.00001 -0.00028 0.00025 -0.00002 1.81269 A64 1.94568 -0.00005 0.00038 -0.00035 0.00003 1.94571 A65 1.91657 0.00003 -0.00030 -0.00021 -0.00052 1.91606 A66 1.92309 0.00004 -0.00001 0.00003 0.00002 1.92311 A67 1.92196 -0.00002 0.00024 0.00005 0.00028 1.92224 A68 1.93997 0.00001 -0.00004 0.00023 0.00019 1.94016 A69 2.04317 0.00001 0.00034 0.00020 0.00055 2.04372 A70 2.10223 -0.00018 -0.00015 -0.00054 -0.00070 2.10153 A71 1.86452 0.00001 0.00004 0.00049 0.00052 1.86505 A72 1.88447 0.00000 0.00000 -0.00006 -0.00006 1.88441 A73 1.99904 -0.00006 -0.00081 -0.00056 -0.00138 1.99766 A74 2.12630 0.00003 0.00040 0.00053 0.00090 2.12721 A75 1.37203 -0.00002 -0.00019 -0.00055 -0.00074 1.37129 A76 2.15769 0.00004 0.00040 0.00003 0.00048 2.15817 A77 2.49127 -0.00008 -0.00343 -0.00305 -0.00648 2.48478 A78 2.01480 0.00002 0.00022 0.00040 0.00063 2.01543 A79 1.83414 0.00003 -0.00036 -0.00021 -0.00056 1.83358 A80 1.91715 0.00004 -0.00003 0.00000 -0.00002 1.91712 A81 1.92904 -0.00007 0.00008 0.00008 0.00015 1.92920 A82 1.93489 -0.00001 0.00015 0.00005 0.00019 1.93508 A83 1.94018 -0.00001 0.00039 0.00008 0.00047 1.94065 A84 1.35042 -0.00001 -0.00015 0.00031 0.00016 1.35058 A85 1.90763 0.00002 -0.00023 -0.00001 -0.00023 1.90740 A86 2.62772 0.00008 0.00180 0.00091 0.00271 2.63043 A87 1.61465 -0.00009 -0.00171 -0.00119 -0.00289 1.61176 A88 1.88928 -0.00001 0.00002 0.00012 0.00014 1.88943 A89 1.92705 -0.00002 -0.00035 0.00018 -0.00017 1.92688 A90 1.93838 0.00014 0.00038 0.00001 0.00039 1.93877 A91 1.90977 0.00001 0.00017 -0.00011 0.00006 1.90984 A92 1.93327 -0.00006 -0.00040 -0.00021 -0.00061 1.93266 A93 1.86624 -0.00006 0.00017 0.00000 0.00017 1.86642 A94 1.93617 0.00002 -0.00005 0.00013 0.00008 1.93625 A95 1.93241 0.00001 -0.00049 0.00003 -0.00046 1.93194 A96 1.92142 0.00001 -0.00003 0.00015 0.00012 1.92154 A97 1.82042 -0.00002 0.00027 -0.00022 0.00005 1.82047 A98 1.94041 -0.00001 -0.00039 0.00022 -0.00017 1.94023 A99 1.91090 -0.00001 0.00070 -0.00032 0.00038 1.91128 A100 1.92610 -0.00001 -0.00004 0.00000 -0.00003 1.92607 A101 1.91704 -0.00002 0.00000 0.00001 0.00001 1.91704 A102 1.92989 0.00004 0.00008 0.00015 0.00022 1.93011 A103 1.90261 0.00001 0.00018 0.00000 0.00018 1.90279 A104 1.84176 -0.00002 -0.00025 -0.00001 -0.00026 1.84150 A105 1.94515 0.00000 0.00002 -0.00015 -0.00013 1.94502 A106 1.92793 -0.00001 0.00017 0.00010 0.00027 1.92820 A107 1.88746 0.00001 -0.00022 0.00002 -0.00021 1.88725 A108 1.93318 -0.00003 -0.00015 0.00002 -0.00012 1.93306 A109 1.88158 0.00001 -0.00012 0.00019 0.00007 1.88165 A110 1.91890 0.00003 0.00024 -0.00037 -0.00013 1.91877 A111 1.91377 -0.00001 0.00007 0.00006 0.00012 1.91389 A112 1.89264 -0.00004 0.00058 -0.00005 0.00053 1.89317 A113 1.91954 0.00002 -0.00046 -0.00012 -0.00058 1.91896 A114 1.93363 -0.00001 -0.00023 -0.00034 -0.00057 1.93306 A115 1.85388 0.00002 -0.00019 0.00066 0.00047 1.85434 A116 1.93595 0.00002 0.00009 0.00012 0.00021 1.93616 A117 1.92633 -0.00001 0.00022 -0.00023 -0.00001 1.92633 A118 1.98041 0.00002 0.00001 -0.00005 -0.00005 1.98036 A119 1.85993 0.00000 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-0.00419 -0.00391 -0.00810 1.29128 A138 1.53941 -0.00021 -0.00428 -0.00420 -0.00847 1.53094 A139 1.42805 -0.00024 -0.00384 -0.00429 -0.00814 1.41992 A140 1.61789 -0.00023 -0.00411 -0.00471 -0.00881 1.60908 D1 -0.05468 -0.00001 0.00057 0.00010 0.00067 -0.05400 D2 -3.13235 -0.00001 0.00071 -0.00027 0.00044 -3.13191 D3 2.94526 -0.00004 -0.00065 0.00060 -0.00005 2.94522 D4 -0.13241 -0.00004 -0.00052 0.00024 -0.00028 -0.13269 D5 0.44012 0.00002 -0.00143 -0.00082 -0.00226 0.43786 D6 -2.57308 0.00005 -0.00019 -0.00127 -0.00146 -2.57454 D7 2.23713 -0.00012 0.00321 0.00173 0.00493 2.24206 D8 -0.94989 0.00010 0.00201 0.00227 0.00428 -0.94561 D9 -1.03060 -0.00015 0.00211 0.00218 0.00429 -1.02631 D10 2.06556 0.00007 0.00092 0.00273 0.00364 2.06921 D11 3.06140 -0.00002 0.00156 0.00050 0.00206 3.06346 D12 1.01436 0.00000 0.00174 0.00069 0.00243 1.01679 D13 -0.98803 0.00001 0.00147 0.00065 0.00212 -0.98590 D14 1.00354 -0.00002 0.00116 0.00049 0.00165 1.00520 D15 -1.04349 0.00000 0.00134 0.00067 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-3.03876 0.00003 0.00077 0.00067 0.00144 -3.03732 D197 1.17865 0.00001 0.00073 0.00063 0.00135 1.18000 D198 -0.17778 -0.00008 0.00067 -0.00160 -0.00092 -0.17870 D199 3.01422 -0.00001 0.00014 0.00055 0.00069 3.01491 D200 -2.69390 0.00005 0.00096 0.00012 0.00108 -2.69281 D201 -1.63040 -0.00005 -0.00158 -0.00231 -0.00388 -1.63428 D202 -1.95343 -0.00003 -0.00137 -0.00201 -0.00336 -1.95678 D203 -2.26066 -0.00007 -0.00156 -0.00209 -0.00366 -2.26431 D204 0.82264 -0.00004 -0.00219 -0.00396 -0.00615 0.81648 D205 0.49961 -0.00003 -0.00198 -0.00366 -0.00563 0.49398 D206 0.19238 -0.00006 -0.00218 -0.00374 -0.00593 0.18645 D207 1.11562 -0.00001 -0.00331 -0.00075 -0.00406 1.11156 D208 -3.10430 -0.00003 -0.00350 -0.00072 -0.00421 -3.10852 D209 -1.04515 0.00000 -0.00276 -0.00078 -0.00354 -1.04869 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.033000 0.001800 NO RMS Displacement 0.007271 0.001200 NO Predicted change in Energy=-8.515141D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 01:52:39 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.882971 0.020317 1.536510 2 6 0 -3.440641 -1.365191 -0.308958 3 6 0 -4.507113 -0.610306 -1.121503 4 6 0 -4.577764 0.872188 -0.709217 5 6 0 -4.312644 1.029036 0.769236 6 1 0 -5.465931 -1.083843 -0.867143 7 1 0 -3.785306 1.408305 -1.248525 8 1 0 -4.424665 2.019471 1.201457 9 1 0 -3.450237 -2.429368 -0.549684 10 8 0 -3.693610 -1.272968 1.092336 11 8 0 -2.129227 -0.825395 -0.473227 12 8 0 -4.314772 -0.817668 -2.501611 13 1 0 -3.701193 -0.146757 -2.853063 14 8 0 -5.762858 1.520463 -1.132701 15 1 0 -6.523199 1.078931 -0.719682 16 6 0 -3.382688 0.219942 2.945337 17 8 0 -3.870990 -0.506027 3.939661 18 8 0 -2.486578 1.025269 3.152873 19 6 0 -5.002506 -1.387882 3.747419 20 1 0 -5.755748 -0.920148 3.108646 21 1 0 -4.667990 -2.331499 3.313508 22 1 0 -5.408493 -1.549697 4.745023 23 6 0 -0.336195 -0.199283 -1.842589 24 6 0 0.979489 -0.923609 0.095196 25 6 0 0.972377 -2.244653 -0.678841 26 6 0 -0.488995 -2.604588 -1.040229 27 6 0 -1.293796 -1.351941 -1.522549 28 1 0 0.329812 -0.508102 -2.657472 29 1 0 1.354194 -3.028496 -0.015242 30 1 0 -0.432509 -3.324576 -1.860149 31 1 0 -1.902873 -1.587640 -2.396100 32 1 0 0.351577 -1.059069 0.988495 33 8 0 0.433214 0.155762 -0.685746 34 8 0 2.200645 -0.508520 0.637665 35 8 0 1.728004 -2.163320 -1.876101 36 1 0 2.653787 -2.382181 -1.643128 37 8 0 -1.147032 -3.260493 0.028282 38 1 0 -1.428731 -2.584366 0.667190 39 6 0 -1.129233 1.010516 -2.330947 40 8 0 -0.798159 2.167707 -1.738362 41 8 0 -1.972723 0.916442 -3.200247 42 6 0 -1.422900 3.356899 -2.295441 43 1 0 -0.963013 4.191628 -1.767951 44 1 0 -1.220472 3.414636 -3.366013 45 1 0 -2.502796 3.334107 -2.133206 46 6 0 3.733667 1.336029 0.292633 47 6 0 5.285498 0.417134 1.821587 48 6 0 4.985627 -1.017441 1.334573 49 6 0 4.461284 -0.992872 -0.100741 50 6 0 3.253752 -0.054140 -0.214875 51 1 0 4.569660 1.659923 -0.334443 52 1 0 4.232761 -1.479932 1.981786 53 1 0 5.256618 -0.597967 -0.748788 54 1 0 2.914211 0.004702 -1.252392 55 1 0 5.465566 0.434269 2.904663 56 8 0 4.162249 1.248856 1.642171 57 8 0 6.381916 0.948675 1.115299 58 1 0 7.020490 0.220652 1.004766 59 8 0 6.187757 -1.796069 1.290100 60 1 0 6.362525 -2.166301 2.169967 61 8 0 4.100761 -2.301599 -0.528513 62 1 0 4.863017 -2.878765 -0.349067 63 6 0 2.599059 2.357760 0.251182 64 8 0 2.436392 3.099615 -0.855265 65 8 0 1.804058 2.486848 1.159537 66 6 0 3.400173 3.138640 -1.926124 67 1 0 3.508578 2.161725 -2.406037 68 1 0 2.993568 3.848842 -2.645904 69 1 0 4.368652 3.499807 -1.569484 70 19 0 -0.689992 1.823329 1.276887 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1414895 0.0576120 0.0559924 Leave Link 202 at Fri Oct 17 01:52:39 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5993.2813301489 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 01:52:39 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= 668 RedAO= T EigKep= 1.11D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 647 647 647 647 648 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 01:52:41 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 01:52:41 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.000600 -0.000707 0.001014 Rot= 1.000000 -0.000174 -0.000005 -0.000071 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81456247995 Leave Link 401 at Fri Oct 17 01:52:53 2014, MaxMem= 1048576000 cpu: 96.9 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99754099900 DIIS: error= 1.91D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99754099900 IErMin= 1 ErrMin= 1.91D-04 ErrMax= 1.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-05 BMatP= 9.56D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=2.52D-05 MaxDP=1.40D-03 OVMax= 1.80D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.52D-05 CP: 1.00D+00 E= -2771.99772113234 Delta-E= -0.000180133342 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99772113234 IErMin= 2 ErrMin= 3.32D-05 ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-06 BMatP= 9.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.614D-01 0.106D+01 Coeff: -0.614D-01 0.106D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.47D-06 MaxDP=3.66D-04 DE=-1.80D-04 OVMax= 4.55D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.06D-06 CP: 1.00D+00 1.07D+00 E= -2771.99772141354 Delta-E= -0.000000281199 Rises=F Damp=F DIIS: error= 6.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.99772141354 IErMin= 2 ErrMin= 3.32D-05 ErrMax= 6.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-06 BMatP= 1.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-01 0.645D+00 0.403D+00 Coeff: -0.482D-01 0.645D+00 0.403D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=2.83D-04 DE=-2.81D-07 OVMax= 3.51D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.45D-06 CP: 1.00D+00 1.09D+00 4.96D-01 E= -2771.99772359359 Delta-E= -0.000002180053 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99772359359 IErMin= 4 ErrMin= 2.06D-05 ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-07 BMatP= 1.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.204D+00 0.235D+00 0.578D+00 Coeff: -0.170D-01 0.204D+00 0.235D+00 0.578D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.70D-07 MaxDP=8.88D-05 DE=-2.18D-06 OVMax= 9.32D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.93D-07 CP: 1.00D+00 1.09D+00 5.44D-01 6.96D-01 E= -2771.99772374561 Delta-E= -0.000000152022 Rises=F Damp=F DIIS: error= 5.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99772374561 IErMin= 5 ErrMin= 5.13D-06 ErrMax= 5.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-08 BMatP= 2.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-02 0.641D-01 0.108D+00 0.363D+00 0.471D+00 Coeff: -0.585D-02 0.641D-01 0.108D+00 0.363D+00 0.471D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.02D-07 MaxDP=2.48D-05 DE=-1.52D-07 OVMax= 2.49D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.09D+00 5.63D-01 7.67D-01 6.23D-01 E= -2771.99772377516 Delta-E= -0.000000029544 Rises=F Damp=F DIIS: error= 6.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99772377516 IErMin= 6 ErrMin= 6.85D-07 ErrMax= 6.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 3.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-04-0.289D-02 0.138D-01 0.819D-01 0.205D+00 0.703D+00 Coeff: -0.973D-04-0.289D-02 0.138D-01 0.819D-01 0.205D+00 0.703D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.23D-08 MaxDP=4.31D-06 DE=-2.95D-08 OVMax= 7.93D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.13D-08 CP: 1.00D+00 1.09D+00 5.67D-01 7.81D-01 6.73D-01 CP: 7.98D-01 E= -2771.99772377604 Delta-E= -0.000000000884 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99772377604 IErMin= 7 ErrMin= 3.30D-07 ErrMax= 3.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D-03-0.804D-02-0.298D-02 0.101D-01 0.671D-01 0.386D+00 Coeff-Com: 0.548D+00 Coeff: 0.505D-03-0.804D-02-0.298D-02 0.101D-01 0.671D-01 0.386D+00 Coeff: 0.548D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.75D-08 MaxDP=2.28D-06 DE=-8.84D-10 OVMax= 3.34D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 1.00D+00 1.09D+00 5.67D-01 7.84D-01 6.84D-01 CP: 8.57D-01 7.12D-01 E= -2771.99772377635 Delta-E= -0.000000000313 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99772377635 IErMin= 8 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-11 BMatP= 2.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-03-0.409D-02-0.277D-02-0.158D-02 0.182D-01 0.149D+00 Coeff-Com: 0.300D+00 0.541D+00 Coeff: 0.281D-03-0.409D-02-0.277D-02-0.158D-02 0.182D-01 0.149D+00 Coeff: 0.300D+00 0.541D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=1.02D-06 DE=-3.13D-10 OVMax= 1.67D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.27D-09 CP: 1.00D+00 1.09D+00 5.67D-01 7.84D-01 6.87D-01 CP: 8.70D-01 7.64D-01 7.67D-01 E= -2771.99772377642 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 7.04D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99772377642 IErMin= 9 ErrMin= 7.04D-08 ErrMax= 7.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-12 BMatP= 3.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-04-0.752D-03-0.109D-02-0.350D-02-0.405D-02 0.755D-02 Coeff-Com: 0.706D-01 0.363D+00 0.568D+00 Coeff: 0.637D-04-0.752D-03-0.109D-02-0.350D-02-0.405D-02 0.755D-02 Coeff: 0.706D-01 0.363D+00 0.568D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.43D-09 MaxDP=4.58D-07 DE=-6.91D-11 OVMax= 7.73D-07 SCF Done: E(RB3LYP) = -2771.99772378 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0072 KE= 2.752222060655D+03 PE=-1.846544848124D+04 EE= 6.947947366660D+03 Leave Link 502 at Fri Oct 17 01:55:26 2014, MaxMem= 1048576000 cpu: 1219.3 (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 Fri Oct 17 01:55:27 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 17 01:55:27 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 Fri Oct 17 01:56:21 2014, MaxMem= 1048576000 cpu: 436.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.15521609D-01 4.44145343D-01 6.64200824D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084683 0.000303313 0.000022596 2 6 0.000008341 -0.000056092 -0.000062892 3 6 -0.000000151 -0.000040978 -0.000001515 4 6 0.000022339 0.000038042 -0.000169329 5 6 -0.000029772 -0.000046915 0.000025687 6 1 -0.000006096 0.000021942 -0.000038330 7 1 -0.000079107 -0.000036745 0.000061530 8 1 -0.000009797 -0.000032768 0.000026570 9 1 0.000040380 0.000057496 0.000031353 10 8 0.000039034 0.000070106 -0.000056543 11 8 0.000048406 -0.000088990 0.000108743 12 8 -0.000131458 -0.000011384 0.000054603 13 1 0.000051091 0.000049354 -0.000035446 14 8 0.000088222 -0.000039463 0.000032394 15 1 -0.000030686 -0.000009709 -0.000006906 16 6 0.000271561 -0.000498376 -0.000204170 17 8 -0.000006565 0.000316651 0.000130730 18 8 -0.000116273 0.000079703 0.000109462 19 6 -0.000069252 -0.000208130 -0.000033030 20 1 -0.000023185 0.000023430 0.000036964 21 1 -0.000035204 0.000054319 0.000013193 22 1 0.000022164 -0.000006589 -0.000000729 23 6 0.000045321 -0.000016616 0.000324534 24 6 -0.000030544 -0.000177206 0.000140324 25 6 0.000225635 0.000106559 -0.000196283 26 6 -0.000090533 -0.000049553 -0.000033794 27 6 -0.000078763 0.000047144 -0.000074455 28 1 0.000017582 0.000037759 -0.000031347 29 1 -0.000015967 0.000013393 -0.000008871 30 1 -0.000012009 0.000002981 0.000064485 31 1 0.000036662 0.000033830 0.000013380 32 1 0.000015432 -0.000072536 -0.000046650 33 8 0.000010382 0.000075888 -0.000381788 34 8 -0.000160269 0.000202042 0.000251903 35 8 -0.000209580 -0.000101360 0.000085259 36 1 0.000003389 0.000055590 0.000049843 37 8 0.000084679 0.000008210 -0.000053483 38 1 -0.000050458 0.000019999 -0.000004655 39 6 0.000168208 -0.000077323 -0.000187072 40 8 -0.000106369 -0.000013280 0.000043142 41 8 0.000046949 0.000057652 0.000128796 42 6 0.000281478 -0.000010533 -0.000054565 43 1 -0.000003837 0.000038009 -0.000041128 44 1 -0.000057501 -0.000003639 0.000008544 45 1 0.000006196 -0.000010713 0.000106312 46 6 -0.000143685 -0.000267361 0.000070832 47 6 0.000012793 -0.000166455 0.000034578 48 6 0.000115885 0.000013747 0.000004260 49 6 0.000051502 -0.000023931 0.000029147 50 6 0.000142778 0.000057075 -0.000138886 51 1 -0.000060702 -0.000060622 0.000085271 52 1 0.000001065 0.000021481 -0.000022504 53 1 -0.000016276 -0.000022960 0.000011011 54 1 0.000024933 -0.000006104 0.000031918 55 1 -0.000024854 0.000045322 -0.000030815 56 8 -0.000003841 0.000068605 -0.000042407 57 8 -0.000014035 -0.000020985 0.000065717 58 1 -0.000010318 0.000009002 -0.000020088 59 8 -0.000097999 -0.000000647 -0.000060925 60 1 0.000031584 0.000020869 0.000038246 61 8 0.000018385 0.000104065 -0.000010925 62 1 0.000023235 -0.000032432 0.000008599 63 6 0.000077645 0.000078293 -0.000035018 64 8 -0.000237084 0.000110043 -0.000045667 65 8 0.000283678 0.000112411 -0.000253858 66 6 0.000125370 0.000078164 -0.000001188 67 1 -0.000026965 -0.000021908 -0.000005566 68 1 0.000027307 0.000015385 0.000011740 69 1 -0.000031297 0.000016166 -0.000074896 70 19 -0.000364497 -0.000231734 0.000204059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498376 RMS 0.000107459 Leave Link 716 at Fri Oct 17 01:56:22 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273804 RMS 0.000063161 Search for a local minimum. Step number 28 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .63161D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 DE= -1.21D-05 DEPred=-8.52D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 1.5205D+00 1.5138D-01 Trust test= 1.42D+00 RLast= 5.05D-02 DXMaxT set to 9.04D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 0 0 ITU= 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00132 0.00271 0.00353 0.00489 0.00514 Eigenvalues --- 0.00597 0.00658 0.00746 0.00870 0.00885 Eigenvalues --- 0.01122 0.01159 0.01317 0.01402 0.01452 Eigenvalues --- 0.01511 0.01528 0.01544 0.01579 0.01661 Eigenvalues --- 0.01671 0.01749 0.01882 0.01960 0.01996 Eigenvalues --- 0.02052 0.02126 0.02231 0.02288 0.02362 Eigenvalues --- 0.02560 0.02671 0.02904 0.03083 0.03141 Eigenvalues --- 0.03398 0.03416 0.03681 0.03767 0.03925 Eigenvalues --- 0.04049 0.04196 0.04453 0.04501 0.04588 Eigenvalues --- 0.04737 0.04831 0.04882 0.04962 0.05053 Eigenvalues --- 0.05075 0.05158 0.05193 0.05330 0.05357 Eigenvalues --- 0.05513 0.05615 0.05778 0.05919 0.06345 Eigenvalues --- 0.06462 0.06590 0.06600 0.06768 0.06945 Eigenvalues --- 0.07054 0.07103 0.07219 0.07280 0.07405 Eigenvalues --- 0.07666 0.07860 0.07895 0.08556 0.08838 Eigenvalues --- 0.08969 0.09306 0.09533 0.09684 0.10138 Eigenvalues --- 0.10211 0.10326 0.10547 0.10805 0.10845 Eigenvalues --- 0.11278 0.11323 0.12020 0.13211 0.13527 Eigenvalues --- 0.13841 0.14866 0.15004 0.15321 0.15490 Eigenvalues --- 0.15854 0.15908 0.15973 0.15998 0.16000 Eigenvalues --- 0.16002 0.16013 0.16029 0.16043 0.16072 Eigenvalues --- 0.16193 0.16337 0.16453 0.16588 0.16943 Eigenvalues --- 0.17269 0.18150 0.18188 0.18502 0.18863 Eigenvalues --- 0.19139 0.19466 0.19780 0.20190 0.20567 Eigenvalues --- 0.20942 0.21812 0.22722 0.22937 0.23231 Eigenvalues --- 0.24051 0.24538 0.24770 0.24885 0.25251 Eigenvalues --- 0.25850 0.26034 0.26711 0.26803 0.27053 Eigenvalues --- 0.27116 0.27271 0.28182 0.28809 0.29568 Eigenvalues --- 0.30724 0.31337 0.31398 0.31463 0.31592 Eigenvalues --- 0.31716 0.31782 0.31793 0.31813 0.31844 Eigenvalues --- 0.31854 0.31934 0.32058 0.32237 0.33160 Eigenvalues --- 0.33616 0.33801 0.33900 0.34000 0.34065 Eigenvalues --- 0.34080 0.34211 0.34317 0.34403 0.34471 Eigenvalues --- 0.34494 0.35335 0.37044 0.37874 0.38539 Eigenvalues --- 0.39622 0.39798 0.41490 0.41693 0.41959 Eigenvalues --- 0.42278 0.43182 0.43533 0.43697 0.43913 Eigenvalues --- 0.44323 0.44666 0.45135 0.45361 0.45607 Eigenvalues --- 0.46091 0.47322 0.47776 0.49381 0.54606 Eigenvalues --- 0.55655 0.55837 0.56894 0.57542 0.57740 Eigenvalues --- 0.57824 0.58069 0.58219 0.65119 0.65868 Eigenvalues --- 0.83298 0.98128 1.00264 2.21656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.59988965D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.06D-05 SmlDif= 1.00D-05 RMS Error= 0.1939213623D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.42195 0.14933 -0.94059 0.21907 0.15024 Iteration 1 RMS(Cart)= 0.00736040 RMS(Int)= 0.00001270 Iteration 2 RMS(Cart)= 0.00002908 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000414 ITry= 1 IFail=0 DXMaxC= 4.15D-02 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52888 -0.00005 0.00021 0.00002 0.00023 2.52911 R2 2.60874 0.00000 -0.00037 -0.00001 -0.00037 2.60836 R3 2.85025 0.00005 0.00015 -0.00003 0.00012 2.85037 R4 2.90763 0.00008 0.00014 0.00003 0.00017 2.90780 R5 2.06189 -0.00006 0.00009 -0.00006 0.00003 2.06193 R6 2.69650 0.00000 -0.00013 0.00005 -0.00008 2.69642 R7 2.69786 0.00004 -0.00016 0.00010 -0.00007 2.69779 R8 2.91089 -0.00001 -0.00001 -0.00006 -0.00007 2.91082 R9 2.07721 -0.00001 0.00013 0.00001 0.00013 2.07735 R10 2.66223 -0.00004 -0.00010 -0.00007 -0.00016 2.66207 R11 2.85387 0.00010 0.00005 0.00011 0.00016 2.85403 R12 2.07549 -0.00011 0.00023 -0.00009 0.00014 2.07563 R13 2.67518 -0.00008 -0.00046 -0.00006 -0.00052 2.67466 R14 2.05305 -0.00002 0.00007 -0.00002 0.00005 2.05310 R15 2.72296 0.00006 0.00025 0.00012 0.00037 2.72332 R16 1.84199 0.00008 -0.00009 0.00005 -0.00004 1.84195 R17 1.83571 0.00003 -0.00003 0.00000 -0.00002 1.83569 R18 2.50284 0.00005 -0.00005 0.00008 0.00003 2.50286 R19 2.31029 -0.00001 0.00008 0.00003 0.00010 2.31039 R20 2.73518 0.00015 0.00015 0.00010 0.00025 2.73543 R21 2.06506 0.00000 -0.00006 -0.00001 -0.00007 2.06499 R22 2.06196 -0.00007 0.00002 -0.00006 -0.00003 2.06193 R23 2.05817 -0.00001 0.00001 0.00001 0.00003 2.05820 R24 2.89569 0.00005 -0.00061 0.00011 -0.00050 2.89519 R25 2.07265 0.00002 0.00029 0.00001 0.00029 2.07294 R26 2.70985 -0.00026 -0.00043 -0.00023 -0.00067 2.70918 R27 2.88517 -0.00011 0.00044 -0.00001 0.00043 2.88560 R28 2.89341 -0.00003 0.00022 -0.00001 0.00020 2.89361 R29 2.07922 -0.00004 0.00010 0.00002 0.00012 2.07934 R30 2.72103 0.00007 0.00001 -0.00014 -0.00012 2.72090 R31 2.64413 0.00003 -0.00046 0.00010 -0.00036 2.64377 R32 2.92497 0.00003 0.00017 0.00022 0.00038 2.92535 R33 2.07057 -0.00002 0.00001 0.00004 0.00006 2.07063 R34 2.67983 -0.00023 -0.00016 -0.00023 -0.00039 2.67944 R35 2.95756 -0.00002 -0.00029 0.00029 0.00001 2.95757 R36 2.06477 -0.00005 0.00013 -0.00001 0.00012 2.06489 R37 2.67577 -0.00007 -0.00013 -0.00002 -0.00015 2.67562 R38 2.06112 -0.00004 0.00009 -0.00001 0.00008 2.06120 R39 2.70060 0.00016 0.00028 0.00020 0.00047 2.70108 R40 1.85082 0.00000 -0.00005 0.00002 -0.00003 1.85079 R41 1.83674 0.00003 -0.00005 0.00002 -0.00003 1.83670 R42 2.53524 -0.00003 -0.00035 -0.00006 -0.00041 2.53483 R43 2.29585 -0.00013 0.00000 -0.00001 -0.00001 2.29584 R44 7.03782 -0.00001 0.00202 0.00245 0.00446 7.04228 R45 2.74812 -0.00004 0.00002 -0.00023 -0.00023 2.74789 R46 5.73868 0.00002 0.01025 0.00659 0.01683 5.75551 R47 2.05843 0.00001 -0.00007 0.00001 -0.00006 2.05837 R48 2.06182 -0.00002 0.00006 0.00002 0.00008 2.06191 R49 2.06406 0.00001 0.00001 0.00002 0.00002 2.06408 R50 7.47590 -0.00004 0.00792 0.00491 0.01284 7.48874 R51 2.94000 -0.00015 -0.00004 -0.00025 -0.00029 2.93970 R52 2.06752 -0.00011 0.00028 -0.00006 0.00021 2.06773 R53 2.68084 -0.00001 -0.00013 0.00003 -0.00011 2.68073 R54 2.88639 0.00008 -0.00005 0.00020 0.00015 2.88654 R55 2.91845 -0.00010 0.00007 -0.00002 0.00006 2.91851 R56 2.07506 -0.00004 -0.00001 -0.00001 -0.00002 2.07505 R57 2.66287 0.00005 -0.00014 0.00016 0.00001 2.66288 R58 2.66144 -0.00004 0.00015 -0.00004 0.00011 2.66155 R59 2.88805 -0.00004 0.00018 -0.00002 0.00016 2.88821 R60 2.06974 -0.00002 0.00004 -0.00001 0.00004 2.06977 R61 2.70789 -0.00007 0.00013 -0.00011 0.00001 2.70790 R62 2.89836 0.00006 -0.00025 -0.00002 -0.00027 2.89809 R63 2.07739 -0.00003 0.00008 0.00000 0.00008 2.07747 R64 2.68961 -0.00007 -0.00009 -0.00004 -0.00014 2.68948 R65 2.06594 -0.00004 -0.00007 -0.00002 -0.00009 2.06585 R66 1.84189 -0.00001 0.00000 -0.00001 -0.00001 1.84188 R67 1.83389 0.00003 -0.00002 0.00000 -0.00002 1.83388 R68 1.83834 0.00004 -0.00001 0.00000 -0.00001 1.83833 R69 2.53606 0.00023 -0.00061 0.00028 -0.00032 2.53574 R70 2.29413 -0.00017 0.00028 -0.00006 0.00021 2.29434 R71 6.58849 0.00002 0.00082 0.00029 0.00112 6.58961 R72 2.72353 0.00013 -0.00015 0.00010 -0.00005 2.72347 R73 4.88205 0.00021 0.00350 0.00121 0.00471 4.88676 R74 2.06701 0.00002 -0.00002 0.00000 -0.00002 2.06699 R75 2.05954 -0.00001 -0.00004 0.00001 -0.00003 2.05951 R76 2.06628 -0.00005 0.00008 -0.00005 0.00003 2.06631 A1 2.17211 -0.00008 0.00036 -0.00008 0.00028 2.17239 A2 2.14394 0.00015 -0.00103 0.00021 -0.00082 2.14313 A3 1.95954 -0.00007 0.00053 -0.00013 0.00040 1.95995 A4 1.93467 0.00002 -0.00070 0.00021 -0.00049 1.93419 A5 1.94337 -0.00008 0.00040 -0.00013 0.00027 1.94364 A6 1.97189 0.00017 -0.00054 0.00025 -0.00030 1.97159 A7 1.85265 0.00001 0.00041 -0.00015 0.00026 1.85291 A8 1.92993 -0.00011 0.00038 -0.00009 0.00029 1.93022 A9 1.82493 -0.00004 0.00017 -0.00013 0.00004 1.82498 A10 1.94188 -0.00001 -0.00007 -0.00018 -0.00025 1.94163 A11 1.84527 0.00002 0.00007 0.00019 0.00026 1.84553 A12 1.92889 0.00005 -0.00101 0.00017 -0.00084 1.92805 A13 1.88879 -0.00003 -0.00029 -0.00008 -0.00037 1.88842 A14 1.99339 -0.00001 0.00088 0.00000 0.00088 1.99427 A15 1.85706 -0.00003 0.00040 -0.00008 0.00031 1.85737 A16 1.93257 0.00002 -0.00084 -0.00003 -0.00087 1.93170 A17 1.88102 0.00002 0.00029 0.00008 0.00038 1.88139 A18 1.98129 -0.00002 0.00009 -0.00004 0.00005 1.98134 A19 1.87900 0.00001 -0.00027 0.00011 -0.00017 1.87884 A20 1.97388 -0.00002 0.00067 -0.00011 0.00056 1.97445 A21 1.80657 0.00000 0.00009 0.00002 0.00011 1.80668 A22 2.14049 0.00001 0.00036 -0.00003 0.00033 2.14082 A23 2.08539 -0.00004 -0.00080 0.00001 -0.00079 2.08460 A24 2.05562 0.00003 0.00041 0.00004 0.00045 2.05608 A25 1.98323 0.00012 -0.00044 0.00019 -0.00025 1.98298 A26 2.06941 -0.00011 0.00040 -0.00027 0.00013 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-0.00064 2.94010 D160 0.84239 0.00000 -0.00013 -0.00057 -0.00070 0.84169 D161 -1.31154 -0.00002 -0.00031 -0.00062 -0.00093 -1.31247 D162 0.92841 -0.00003 0.00012 -0.00059 -0.00047 0.92794 D163 -1.16994 -0.00001 0.00004 -0.00056 -0.00052 -1.17047 D164 2.95931 -0.00003 -0.00014 -0.00061 -0.00075 2.95856 D165 -1.18726 -0.00001 -0.00032 -0.00066 -0.00099 -1.18825 D166 2.99757 0.00001 -0.00040 -0.00064 -0.00104 2.99653 D167 0.84364 -0.00001 -0.00059 -0.00068 -0.00127 0.84237 D168 -1.02933 0.00004 -0.00068 0.00057 -0.00011 -1.02944 D169 -3.11285 -0.00001 -0.00070 0.00047 -0.00022 -3.11308 D170 1.09239 0.00003 -0.00046 0.00066 0.00019 1.09259 D171 -0.67937 0.00000 0.00159 0.00045 0.00204 -0.67732 D172 1.47349 0.00004 0.00167 0.00045 0.00212 1.47561 D173 -2.80734 0.00000 0.00171 0.00018 0.00189 -2.80545 D174 -0.94580 0.00001 -0.00016 0.00026 0.00010 -0.94570 D175 1.10959 0.00002 -0.00035 0.00041 0.00006 1.10965 D176 -3.07614 0.00001 -0.00033 0.00054 0.00021 -3.07593 D177 1.16110 -0.00001 -0.00019 0.00020 0.00001 1.16111 D178 -3.06670 0.00000 -0.00038 0.00035 -0.00003 -3.06673 D179 -0.96924 -0.00001 -0.00036 0.00048 0.00011 -0.96913 D180 -3.03121 -0.00001 -0.00030 0.00031 0.00001 -3.03120 D181 -0.97581 0.00000 -0.00049 0.00045 -0.00004 -0.97585 D182 1.12164 -0.00001 -0.00048 0.00058 0.00011 1.12175 D183 1.47715 -0.00002 -0.00077 -0.00081 -0.00159 1.47557 D184 -2.72330 -0.00002 -0.00097 -0.00081 -0.00178 -2.72509 D185 -0.66051 -0.00003 -0.00096 -0.00077 -0.00173 -0.66224 D186 -1.05816 0.00004 0.00022 -0.00004 0.00019 -1.05798 D187 0.98705 0.00002 0.00016 0.00027 0.00043 0.98748 D188 3.08743 0.00002 0.00052 0.00017 0.00069 3.08812 D189 -3.11699 0.00002 0.00044 -0.00015 0.00029 -3.11669 D190 -1.07177 0.00000 0.00038 0.00015 0.00054 -1.07124 D191 1.02861 0.00000 0.00074 0.00005 0.00080 1.02940 D192 1.08056 0.00003 0.00045 0.00002 0.00047 1.08103 D193 3.12577 0.00002 0.00039 0.00032 0.00071 3.12648 D194 -1.05704 0.00001 0.00075 0.00022 0.00097 -1.05606 D195 -0.90148 0.00000 0.00141 -0.00016 0.00125 -0.90023 D196 -3.03732 0.00000 0.00116 -0.00005 0.00112 -3.03621 D197 1.18000 0.00001 0.00129 0.00004 0.00132 1.18132 D198 -0.17870 -0.00005 -0.00176 0.00183 0.00007 -0.17863 D199 3.01491 -0.00003 -0.00089 -0.00045 -0.00134 3.01356 D200 -2.69281 0.00003 0.00074 0.00079 0.00153 -2.69129 D201 -1.63428 -0.00008 -0.00232 -0.00215 -0.00447 -1.63875 D202 -1.95678 -0.00007 -0.00190 -0.00192 -0.00380 -1.96058 D203 -2.26431 -0.00010 -0.00219 -0.00213 -0.00431 -2.26863 D204 0.81648 0.00005 -0.00467 -0.00041 -0.00508 0.81140 D205 0.49398 0.00005 -0.00425 -0.00017 -0.00441 0.48957 D206 0.18645 0.00003 -0.00454 -0.00038 -0.00492 0.18153 D207 1.11156 0.00003 -0.00273 -0.00011 -0.00284 1.10872 D208 -3.10852 0.00000 -0.00301 -0.00011 -0.00312 -3.11164 D209 -1.04869 -0.00002 -0.00228 -0.00037 -0.00264 -1.05133 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.041539 0.001800 NO RMS Displacement 0.007381 0.001200 NO Predicted change in Energy=-7.842487D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 01:56:22 2014, MaxMem= 1048576000 cpu: 1.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.883314 0.015702 1.538189 2 6 0 -3.442199 -1.363762 -0.311595 3 6 0 -4.506819 -0.603836 -1.122035 4 6 0 -4.573058 0.877688 -0.705686 5 6 0 -4.309853 1.028143 0.773861 6 1 0 -5.467128 -1.074967 -0.868525 7 1 0 -3.777549 1.412873 -1.241567 8 1 0 -4.420367 2.016932 1.210285 9 1 0 -3.454102 -2.426971 -0.556540 10 8 0 -3.695337 -1.276161 1.089921 11 8 0 -2.129798 -0.825792 -0.473649 12 8 0 -4.314639 -0.809188 -2.502378 13 1 0 -3.701430 -0.137547 -2.853026 14 8 0 -5.754852 1.531224 -1.129382 15 1 0 -6.517646 1.091137 -0.719384 16 6 0 -3.383952 0.210583 2.948077 17 8 0 -3.873335 -0.517587 3.940278 18 8 0 -2.487752 1.015155 3.158454 19 6 0 -5.008518 -1.394691 3.746922 20 1 0 -5.758245 -0.924830 3.105644 21 1 0 -4.677050 -2.340485 3.315463 22 1 0 -5.417504 -1.553031 4.743875 23 6 0 -0.334216 -0.201601 -1.841103 24 6 0 0.979565 -0.926868 0.097459 25 6 0 0.971824 -2.247878 -0.676845 26 6 0 -0.490016 -2.606163 -1.038848 27 6 0 -1.293343 -1.352933 -1.522122 28 1 0 0.332094 -0.511551 -2.655517 29 1 0 1.352042 -3.032491 -0.013190 30 1 0 -0.433993 -3.326384 -1.858678 31 1 0 -1.901913 -1.587956 -2.396259 32 1 0 0.351135 -1.062462 0.990450 33 8 0 0.434563 0.152658 -0.684037 34 8 0 2.200542 -0.511449 0.639594 35 8 0 1.728063 -2.167186 -1.873519 36 1 0 2.653970 -2.384292 -1.639465 37 8 0 -1.148709 -3.260880 0.029881 38 1 0 -1.432192 -2.583942 0.667112 39 6 0 -1.123498 1.010585 -2.330339 40 8 0 -0.784103 2.166754 -1.740965 41 8 0 -1.970552 0.919253 -3.196456 42 6 0 -1.403854 3.358970 -2.296842 43 1 0 -0.941032 4.190806 -1.767416 44 1 0 -1.200358 3.417637 -3.367205 45 1 0 -2.483998 3.339959 -2.135691 46 6 0 3.728797 1.336779 0.290486 47 6 0 5.283664 0.423160 1.819896 48 6 0 4.987002 -1.012703 1.334619 49 6 0 4.461480 -0.990736 -0.100396 50 6 0 3.251758 -0.055074 -0.214631 51 1 0 4.563844 1.661643 -0.337545 52 1 0 4.235820 -1.476340 1.982998 53 1 0 5.255485 -0.594507 -0.749337 54 1 0 2.910962 0.001352 -1.251820 55 1 0 5.463919 0.442265 2.902899 56 8 0 4.158282 1.251862 1.639823 57 8 0 6.379051 0.956348 1.113135 58 1 0 7.018514 0.229225 1.001878 59 8 0 6.190884 -1.788598 1.289536 60 1 0 6.368250 -2.156388 2.169898 61 8 0 4.103471 -2.300451 -0.527015 62 1 0 4.866650 -2.876113 -0.346679 63 6 0 2.592356 2.356556 0.248238 64 8 0 2.425366 3.094419 -0.860025 65 8 0 1.800311 2.488383 1.158927 66 6 0 3.386521 3.131149 -1.933283 67 1 0 3.497674 2.152238 -2.408455 68 1 0 2.975619 3.835739 -2.656111 69 1 0 4.354438 3.497588 -1.580461 70 19 0 -0.693296 1.814780 1.282950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1414891 0.0576674 0.0560100 Leave Link 202 at Fri Oct 17 01:56:22 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5994.2241870151 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 01:56:22 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= 668 RedAO= T EigKep= 1.11D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 646 647 647 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 01:56:23 2014, MaxMem= 1048576000 cpu: 12.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 01:56:24 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.000301 -0.001214 0.000866 Rot= 1.000000 -0.000212 -0.000005 -0.000099 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81446026913 Leave Link 401 at Fri Oct 17 01:56:36 2014, MaxMem= 1048576000 cpu: 96.6 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99756740032 DIIS: error= 1.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99756740032 IErMin= 1 ErrMin= 1.65D-04 ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-05 BMatP= 8.88D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=2.40D-05 MaxDP=1.40D-03 OVMax= 1.73D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.40D-05 CP: 1.00D+00 E= -2771.99773202215 Delta-E= -0.000164621833 Rises=F Damp=F DIIS: error= 3.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99773202215 IErMin= 2 ErrMin= 3.05D-05 ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 8.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-01 0.106D+01 Coeff: -0.602D-01 0.106D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=3.21D-04 DE=-1.65D-04 OVMax= 3.64D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.81D-06 CP: 1.00D+00 1.07D+00 E= -2771.99773236703 Delta-E= -0.000000344879 Rises=F Damp=F DIIS: error= 5.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.99773236703 IErMin= 2 ErrMin= 3.05D-05 ErrMax= 5.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-06 BMatP= 1.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-01 0.636D+00 0.411D+00 Coeff: -0.465D-01 0.636D+00 0.411D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=2.39D-04 DE=-3.45D-07 OVMax= 2.87D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.37D-06 CP: 1.00D+00 1.09D+00 5.04D-01 E= -2771.99773421561 Delta-E= -0.000001848579 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99773421561 IErMin= 4 ErrMin= 1.64D-05 ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-07 BMatP= 1.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.198D+00 0.241D+00 0.578D+00 Coeff: -0.163D-01 0.198D+00 0.241D+00 0.578D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.27D-07 MaxDP=6.90D-05 DE=-1.85D-06 OVMax= 8.36D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.43D-07 CP: 1.00D+00 1.09D+00 5.53D-01 6.80D-01 E= -2771.99773435798 Delta-E= -0.000000142372 Rises=F Damp=F DIIS: error= 4.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99773435798 IErMin= 5 ErrMin= 4.38D-06 ErrMax= 4.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-08 BMatP= 2.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-02 0.630D-01 0.111D+00 0.358D+00 0.474D+00 Coeff: -0.570D-02 0.630D-01 0.111D+00 0.358D+00 0.474D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=2.33D-05 DE=-1.42D-07 OVMax= 2.32D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.09D+00 5.71D-01 7.52D-01 6.36D-01 E= -2771.99773438201 Delta-E= -0.000000024023 Rises=F Damp=F DIIS: error= 8.64D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99773438201 IErMin= 6 ErrMin= 8.64D-07 ErrMax= 8.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 3.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-03-0.186D-02 0.164D-01 0.873D-01 0.222D+00 0.676D+00 Coeff: -0.184D-03-0.186D-02 0.164D-01 0.873D-01 0.222D+00 0.676D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.35D-08 MaxDP=5.62D-06 DE=-2.40D-08 OVMax= 8.30D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.54D-08 CP: 1.00D+00 1.09D+00 5.75D-01 7.65D-01 6.84D-01 CP: 7.80D-01 E= -2771.99773438333 Delta-E= -0.000000001328 Rises=F Damp=F DIIS: error= 3.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99773438333 IErMin= 7 ErrMin= 3.28D-07 ErrMax= 3.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 1.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-03-0.803D-02-0.218D-02 0.135D-01 0.802D-01 0.398D+00 Coeff-Com: 0.518D+00 Coeff: 0.489D-03-0.803D-02-0.218D-02 0.135D-01 0.802D-01 0.398D+00 Coeff: 0.518D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=2.89D-06 DE=-1.33D-09 OVMax= 4.12D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.09D-08 CP: 1.00D+00 1.09D+00 5.75D-01 7.67D-01 6.99D-01 CP: 8.36D-01 6.19D-01 E= -2771.99773438340 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99773438340 IErMin= 8 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-11 BMatP= 3.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-03-0.431D-02-0.267D-02-0.462D-03 0.239D-01 0.160D+00 Coeff-Com: 0.295D+00 0.529D+00 Coeff: 0.289D-03-0.431D-02-0.267D-02-0.462D-03 0.239D-01 0.160D+00 Coeff: 0.295D+00 0.529D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.30D-06 DE=-7.09D-11 OVMax= 1.82D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.37D-09 CP: 1.00D+00 1.09D+00 5.75D-01 7.68D-01 7.01D-01 CP: 8.48D-01 6.96D-01 7.27D-01 E= -2771.99773438330 Delta-E= 0.000000000102 Rises=F Damp=F DIIS: error= 4.55D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2771.99773438340 IErMin= 9 ErrMin= 4.55D-08 ErrMax= 4.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-12 BMatP= 3.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.684D-04-0.841D-03-0.114D-02-0.345D-02-0.355D-02 0.104D-01 Coeff-Com: 0.669D-01 0.333D+00 0.599D+00 Coeff: 0.684D-04-0.841D-03-0.114D-02-0.345D-02-0.355D-02 0.104D-01 Coeff: 0.669D-01 0.333D+00 0.599D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=4.16D-07 DE= 1.02D-10 OVMax= 4.93D-07 SCF Done: E(RB3LYP) = -2771.99773438 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0072 KE= 2.752221455035D+03 PE=-1.846732414114D+04 EE= 6.948880764705D+03 Leave Link 502 at Fri Oct 17 01:59:08 2014, MaxMem= 1048576000 cpu: 1216.2 (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 Fri Oct 17 01:59:09 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 17 01:59:09 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 Fri Oct 17 02:00:04 2014, MaxMem= 1048576000 cpu: 437.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.05257212D-01 4.38346695D-01 6.64982581D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050819 0.000414936 0.000025546 2 6 -0.000013629 -0.000076146 -0.000132136 3 6 0.000039978 -0.000118919 0.000035067 4 6 0.000167875 -0.000045683 -0.000138940 5 6 -0.000050640 -0.000052185 0.000100690 6 1 0.000029116 0.000007128 -0.000044016 7 1 -0.000096922 -0.000067128 0.000054935 8 1 -0.000024011 -0.000019995 -0.000026654 9 1 0.000077064 0.000054344 0.000073272 10 8 -0.000015775 0.000005491 0.000025558 11 8 0.000135927 -0.000085098 0.000069125 12 8 -0.000190212 0.000059275 0.000039377 13 1 0.000118615 0.000023144 -0.000040297 14 8 -0.000008899 0.000046000 0.000022820 15 1 -0.000035136 -0.000027362 -0.000004186 16 6 0.000181795 -0.000396332 -0.000124461 17 8 -0.000067243 0.000323875 0.000080957 18 8 -0.000100102 -0.000030863 0.000112426 19 6 0.000028115 -0.000184714 -0.000064798 20 1 -0.000022793 0.000038922 0.000023002 21 1 -0.000021345 0.000035362 -0.000015001 22 1 0.000029655 -0.000017422 -0.000004878 23 6 0.000018351 0.000085391 -0.000014244 24 6 -0.000091089 -0.000200581 0.000006422 25 6 0.000112555 0.000124825 -0.000099944 26 6 -0.000007330 -0.000087423 -0.000069805 27 6 -0.000246363 0.000115268 -0.000024368 28 1 -0.000007875 0.000031188 0.000027302 29 1 0.000006795 0.000032799 -0.000005754 30 1 -0.000003591 -0.000000775 0.000106729 31 1 0.000050780 0.000037588 0.000014981 32 1 0.000046718 -0.000029392 -0.000047470 33 8 -0.000043687 0.000056917 -0.000165894 34 8 -0.000022077 0.000211910 0.000235230 35 8 -0.000131532 -0.000118177 0.000051780 36 1 0.000052382 0.000029377 0.000009826 37 8 0.000025930 -0.000006907 -0.000082988 38 1 -0.000074865 0.000028718 0.000003830 39 6 0.000094917 -0.000143696 -0.000030697 40 8 -0.000095324 0.000039285 0.000055984 41 8 0.000086499 0.000037011 0.000054906 42 6 0.000249807 -0.000064888 -0.000031053 43 1 -0.000008606 0.000074151 -0.000077834 44 1 -0.000042025 -0.000014499 0.000016826 45 1 0.000010498 0.000003089 0.000111975 46 6 -0.000107926 -0.000271908 0.000030540 47 6 0.000091021 -0.000175233 0.000043319 48 6 0.000108124 0.000003400 -0.000052289 49 6 0.000064254 -0.000011377 0.000025654 50 6 0.000126739 0.000030369 -0.000095064 51 1 -0.000088659 -0.000073795 0.000108307 52 1 0.000010493 0.000016571 -0.000039541 53 1 -0.000021768 -0.000031924 0.000025279 54 1 0.000032190 -0.000006407 0.000032154 55 1 -0.000050873 0.000013665 -0.000024209 56 8 0.000023450 0.000165962 -0.000025106 57 8 -0.000108283 0.000004011 0.000028811 58 1 -0.000016251 -0.000005873 -0.000012513 59 8 -0.000104553 0.000025048 -0.000037013 60 1 0.000031909 0.000003059 0.000051181 61 8 -0.000010290 0.000078868 0.000009826 62 1 0.000020454 -0.000046319 -0.000009568 63 6 -0.000011022 0.000138799 0.000327259 64 8 -0.000190264 0.000095640 -0.000190375 65 8 0.000232012 -0.000012840 -0.000368642 66 6 0.000121698 0.000055276 -0.000030602 67 1 -0.000044177 -0.000041123 0.000017310 68 1 0.000056017 0.000061710 0.000028815 69 1 -0.000040025 0.000039226 -0.000107822 70 19 -0.000215751 -0.000182614 0.000151141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414936 RMS 0.000101465 Leave Link 716 at Fri Oct 17 02:00:04 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431017 RMS 0.000066477 Search for a local minimum. Step number 29 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .66477D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 DE= -1.06D-05 DEPred=-7.84D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-02 DXNew= 1.5205D+00 1.4967D-01 Trust test= 1.35D+00 RLast= 4.99D-02 DXMaxT set to 9.04D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 0 ITU= 0 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00107 0.00266 0.00305 0.00499 0.00506 Eigenvalues --- 0.00580 0.00670 0.00728 0.00864 0.00888 Eigenvalues --- 0.01125 0.01174 0.01342 0.01387 0.01450 Eigenvalues --- 0.01509 0.01543 0.01548 0.01560 0.01656 Eigenvalues --- 0.01663 0.01751 0.01867 0.01916 0.02046 Eigenvalues --- 0.02086 0.02138 0.02246 0.02289 0.02371 Eigenvalues --- 0.02564 0.02819 0.02893 0.02991 0.03150 Eigenvalues --- 0.03399 0.03416 0.03645 0.03738 0.03936 Eigenvalues --- 0.04075 0.04176 0.04445 0.04528 0.04593 Eigenvalues --- 0.04731 0.04751 0.04851 0.04968 0.05017 Eigenvalues --- 0.05087 0.05155 0.05190 0.05297 0.05366 Eigenvalues --- 0.05525 0.05622 0.05776 0.05896 0.06352 Eigenvalues --- 0.06458 0.06586 0.06601 0.06762 0.06886 Eigenvalues --- 0.06985 0.07077 0.07244 0.07302 0.07414 Eigenvalues --- 0.07545 0.07836 0.07893 0.08574 0.08794 Eigenvalues --- 0.09115 0.09316 0.09519 0.09689 0.10139 Eigenvalues --- 0.10230 0.10325 0.10423 0.10818 0.10846 Eigenvalues --- 0.11322 0.11398 0.12012 0.13094 0.13517 Eigenvalues --- 0.13834 0.14832 0.15057 0.15388 0.15526 Eigenvalues --- 0.15901 0.15935 0.15975 0.15998 0.16000 Eigenvalues --- 0.16002 0.16014 0.16029 0.16059 0.16073 Eigenvalues --- 0.16236 0.16414 0.16465 0.16583 0.16949 Eigenvalues --- 0.17382 0.18118 0.18317 0.18519 0.18782 Eigenvalues --- 0.19138 0.19404 0.19722 0.20158 0.20345 Eigenvalues --- 0.20884 0.21871 0.22691 0.22943 0.23303 Eigenvalues --- 0.24003 0.24518 0.24845 0.24938 0.25212 Eigenvalues --- 0.25853 0.26032 0.26718 0.26826 0.27099 Eigenvalues --- 0.27117 0.27481 0.28155 0.28804 0.29643 Eigenvalues --- 0.30727 0.31344 0.31392 0.31446 0.31587 Eigenvalues --- 0.31710 0.31782 0.31803 0.31831 0.31847 Eigenvalues --- 0.31859 0.31929 0.32058 0.32233 0.32914 Eigenvalues --- 0.33737 0.33802 0.33943 0.34016 0.34062 Eigenvalues --- 0.34099 0.34215 0.34317 0.34403 0.34493 Eigenvalues --- 0.34575 0.35423 0.36809 0.38239 0.38536 Eigenvalues --- 0.39611 0.40067 0.41304 0.41689 0.41945 Eigenvalues --- 0.42175 0.42859 0.43567 0.43702 0.43780 Eigenvalues --- 0.44326 0.44698 0.45149 0.45250 0.45654 Eigenvalues --- 0.45816 0.47235 0.47574 0.49083 0.54587 Eigenvalues --- 0.55661 0.56345 0.56933 0.57543 0.57742 Eigenvalues --- 0.57835 0.58073 0.58221 0.64985 0.65561 Eigenvalues --- 0.83851 0.98171 1.00053 2.27012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-3.24787856D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.39D-05 SmlDif= 1.00D-05 RMS Error= 0.1847804283D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.17847 0.54210 -0.73217 -0.34204 0.35364 Iteration 1 RMS(Cart)= 0.00735197 RMS(Int)= 0.00001367 Iteration 2 RMS(Cart)= 0.00003141 RMS(Int)= 0.00000554 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000554 ITry= 1 IFail=0 DXMaxC= 4.45D-02 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52911 -0.00008 0.00015 -0.00008 0.00007 2.52918 R2 2.60836 0.00007 -0.00027 0.00003 -0.00024 2.60812 R3 2.85037 0.00001 0.00005 -0.00001 0.00003 2.85041 R4 2.90780 -0.00002 0.00015 -0.00009 0.00006 2.90786 R5 2.06193 -0.00007 0.00002 -0.00014 -0.00012 2.06180 R6 2.69642 0.00006 -0.00015 0.00013 -0.00002 2.69640 R7 2.69779 0.00002 -0.00012 -0.00001 -0.00013 2.69766 R8 2.91082 -0.00001 -0.00002 -0.00003 -0.00005 2.91077 R9 2.07735 -0.00004 0.00008 -0.00009 0.00000 2.07734 R10 2.66207 -0.00002 -0.00010 -0.00004 -0.00014 2.66193 R11 2.85403 0.00010 0.00015 0.00010 0.00025 2.85428 R12 2.07563 -0.00013 0.00009 -0.00016 -0.00007 2.07556 R13 2.67466 0.00004 -0.00045 0.00009 -0.00036 2.67430 R14 2.05310 -0.00003 0.00004 -0.00005 -0.00002 2.05309 R15 2.72332 -0.00002 0.00016 0.00001 0.00017 2.72349 R16 1.84195 0.00010 0.00001 0.00011 0.00012 1.84208 R17 1.83569 0.00004 0.00000 0.00005 0.00005 1.83574 R18 2.50286 -0.00007 -0.00004 -0.00012 -0.00016 2.50271 R19 2.31039 -0.00007 0.00008 -0.00004 0.00004 2.31043 R20 2.73543 0.00006 0.00024 0.00006 0.00029 2.73573 R21 2.06499 0.00002 -0.00003 -0.00001 -0.00004 2.06496 R22 2.06193 -0.00003 -0.00003 -0.00003 -0.00006 2.06187 R23 2.05820 -0.00001 0.00000 -0.00001 -0.00001 2.05819 R24 2.89519 0.00008 -0.00045 -0.00035 -0.00080 2.89439 R25 2.07294 -0.00003 0.00021 -0.00004 0.00017 2.07311 R26 2.70918 -0.00013 -0.00064 -0.00007 -0.00071 2.70847 R27 2.88560 -0.00019 0.00026 -0.00026 0.00000 2.88560 R28 2.89361 -0.00004 0.00024 -0.00013 0.00011 2.89372 R29 2.07934 -0.00006 0.00004 -0.00008 -0.00005 2.07929 R30 2.72090 0.00006 0.00010 -0.00011 -0.00001 2.72089 R31 2.64377 0.00010 -0.00032 0.00019 -0.00013 2.64364 R32 2.92535 0.00003 0.00034 0.00016 0.00051 2.92586 R33 2.07063 -0.00002 0.00000 -0.00003 -0.00003 2.07060 R34 2.67944 -0.00010 -0.00027 -0.00018 -0.00045 2.67899 R35 2.95757 0.00002 -0.00010 0.00018 0.00008 2.95765 R36 2.06489 -0.00008 0.00004 -0.00012 -0.00008 2.06481 R37 2.67562 -0.00004 -0.00013 0.00000 -0.00014 2.67549 R38 2.06120 -0.00005 0.00004 -0.00010 -0.00007 2.06113 R39 2.70108 0.00008 0.00045 0.00009 0.00054 2.70161 R40 1.85079 0.00004 -0.00002 0.00008 0.00006 1.85086 R41 1.83670 0.00005 -0.00001 0.00006 0.00005 1.83676 R42 2.53483 0.00000 -0.00030 -0.00019 -0.00050 2.53432 R43 2.29584 -0.00010 -0.00002 0.00000 -0.00002 2.29582 R44 7.04228 0.00000 0.00261 0.00171 0.00432 7.04661 R45 2.74789 -0.00007 -0.00008 -0.00031 -0.00040 2.74749 R46 5.75551 -0.00001 0.00896 0.00835 0.01728 5.77279 R47 2.05837 0.00001 -0.00005 0.00000 -0.00005 2.05832 R48 2.06191 -0.00002 0.00003 0.00000 0.00003 2.06194 R49 2.06408 0.00001 0.00002 0.00001 0.00004 2.06412 R50 7.48874 -0.00003 0.00757 0.00673 0.01432 7.50305 R51 2.93970 -0.00013 -0.00007 -0.00035 -0.00042 2.93928 R52 2.06773 -0.00015 0.00017 -0.00016 0.00001 2.06774 R53 2.68073 -0.00002 -0.00019 0.00006 -0.00013 2.68060 R54 2.88654 0.00009 0.00001 0.00017 0.00018 2.88672 R55 2.91851 -0.00008 0.00001 -0.00012 -0.00010 2.91841 R56 2.07505 -0.00003 -0.00005 -0.00006 -0.00011 2.07494 R57 2.66288 0.00006 -0.00009 0.00016 0.00007 2.66295 R58 2.66155 -0.00010 0.00006 -0.00009 -0.00003 2.66152 R59 2.88821 -0.00007 0.00007 -0.00019 -0.00012 2.88808 R60 2.06977 -0.00004 0.00000 -0.00007 -0.00006 2.06971 R61 2.70790 -0.00008 0.00001 -0.00008 -0.00007 2.70784 R62 2.89809 0.00003 -0.00015 -0.00006 -0.00021 2.89788 R63 2.07747 -0.00004 0.00005 -0.00010 -0.00005 2.07742 R64 2.68948 -0.00003 -0.00013 0.00001 -0.00012 2.68936 R65 2.06585 -0.00004 -0.00010 -0.00008 -0.00019 2.06566 R66 1.84188 0.00000 -0.00001 0.00003 0.00002 1.84190 R67 1.83388 0.00005 0.00002 0.00006 0.00008 1.83396 R68 1.83833 0.00004 0.00003 0.00004 0.00007 1.83840 R69 2.53574 0.00037 -0.00028 0.00018 -0.00011 2.53563 R70 2.29434 -0.00029 0.00017 -0.00017 0.00001 2.29435 R71 6.58961 -0.00001 0.00030 0.00297 0.00326 6.59287 R72 2.72347 0.00014 0.00000 0.00008 0.00007 2.72354 R73 4.88676 0.00014 0.00367 0.00095 0.00462 4.89138 R74 2.06699 0.00003 0.00000 0.00003 0.00003 2.06702 R75 2.05951 0.00000 -0.00003 0.00001 -0.00002 2.05949 R76 2.06631 -0.00006 0.00002 -0.00005 -0.00003 2.06628 A1 2.17239 -0.00008 0.00023 -0.00006 0.00017 2.17256 A2 2.14313 0.00029 -0.00058 0.00055 -0.00003 2.14310 A3 1.95995 -0.00020 0.00025 -0.00037 -0.00011 1.95983 A4 1.93419 0.00007 -0.00041 0.00016 -0.00025 1.93394 A5 1.94364 -0.00011 0.00027 0.00014 0.00040 1.94404 A6 1.97159 0.00008 -0.00028 0.00002 -0.00026 1.97134 A7 1.85291 0.00000 0.00024 -0.00013 0.00011 1.85302 A8 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1.00705 D142 -1.05539 0.00000 0.00057 -0.00025 0.00031 -1.05508 D143 3.13368 0.00001 0.00030 -0.00011 0.00018 3.13386 D144 -1.06103 0.00000 0.00045 -0.00030 0.00015 -1.06088 D145 -3.12313 0.00000 0.00034 -0.00021 0.00013 -3.12301 D146 1.06594 0.00001 0.00007 -0.00007 0.00000 1.06593 D147 1.11490 -0.00006 0.00014 -0.00049 -0.00035 1.11455 D148 -0.96271 0.00000 0.00010 -0.00027 -0.00017 -0.96288 D149 -3.05664 0.00003 0.00050 -0.00021 0.00028 -3.05636 D150 -1.58529 0.00002 0.00459 0.00000 0.00459 -1.58069 D151 1.50363 -0.00006 0.00290 -0.00060 0.00230 1.50594 D152 0.76501 0.00003 0.00076 0.00097 0.00173 0.76674 D153 0.51496 0.00003 0.00462 0.00007 0.00468 0.51964 D154 -2.67930 -0.00005 0.00293 -0.00053 0.00239 -2.67691 D155 2.86526 0.00003 0.00078 0.00104 0.00182 2.86708 D156 2.59447 -0.00001 0.00452 -0.00002 0.00450 2.59896 D157 -0.59980 -0.00009 0.00283 -0.00062 0.00220 -0.59759 D158 -1.33842 0.00000 0.00068 0.00095 0.00164 -1.33679 D159 2.94010 -0.00001 -0.00003 -0.00020 -0.00023 2.93987 D160 0.84169 0.00000 -0.00007 -0.00003 -0.00010 0.84160 D161 -1.31247 0.00000 -0.00020 -0.00016 -0.00036 -1.31283 D162 0.92794 -0.00002 0.00020 -0.00029 -0.00009 0.92785 D163 -1.17047 0.00000 0.00015 -0.00012 0.00003 -1.17043 D164 2.95856 -0.00001 0.00002 -0.00025 -0.00023 2.95833 D165 -1.18825 0.00003 0.00005 -0.00032 -0.00027 -1.18852 D166 2.99653 0.00004 0.00000 -0.00015 -0.00015 2.99639 D167 0.84237 0.00004 -0.00012 -0.00029 -0.00041 0.84196 D168 -1.02944 0.00004 -0.00062 0.00064 0.00002 -1.02942 D169 -3.11308 0.00002 -0.00070 0.00057 -0.00013 -3.11321 D170 1.09259 0.00002 -0.00050 0.00057 0.00007 1.09265 D171 -0.67732 0.00001 0.00193 0.00039 0.00232 -0.67500 D172 1.47561 0.00004 0.00226 0.00022 0.00248 1.47808 D173 -2.80545 -0.00001 0.00204 0.00017 0.00220 -2.80324 D174 -0.94570 0.00003 0.00026 -0.00016 0.00009 -0.94560 D175 1.10965 0.00003 0.00026 -0.00017 0.00010 1.10975 D176 -3.07593 0.00004 0.00025 -0.00003 0.00023 -3.07570 D177 1.16111 0.00000 0.00021 -0.00027 -0.00006 1.16105 D178 -3.06673 0.00001 0.00022 -0.00028 -0.00005 -3.06679 D179 -0.96913 0.00001 0.00021 -0.00014 0.00008 -0.96905 D180 -3.03120 0.00000 0.00005 -0.00014 -0.00009 -3.03129 D181 -0.97585 0.00001 0.00006 -0.00014 -0.00009 -0.97594 D182 1.12175 0.00001 0.00005 0.00000 0.00005 1.12180 D183 1.47557 -0.00002 -0.00149 -0.00072 -0.00221 1.47336 D184 -2.72509 -0.00002 -0.00159 -0.00077 -0.00236 -2.72744 D185 -0.66224 -0.00002 -0.00164 -0.00079 -0.00243 -0.66467 D186 -1.05798 0.00003 -0.00068 0.00043 -0.00025 -1.05823 D187 0.98748 0.00001 -0.00053 0.00057 0.00003 0.98751 D188 3.08812 0.00001 -0.00008 0.00043 0.00035 3.08847 D189 -3.11669 0.00002 -0.00062 0.00049 -0.00013 -3.11682 D190 -1.07124 0.00000 -0.00047 0.00063 0.00016 -1.07108 D191 1.02940 0.00000 -0.00002 0.00050 0.00047 1.02988 D192 1.08103 0.00003 -0.00053 0.00052 -0.00001 1.08101 D193 3.12648 0.00001 -0.00039 0.00066 0.00027 3.12675 D194 -1.05606 0.00001 0.00006 0.00053 0.00059 -1.05547 D195 -0.90023 -0.00001 0.00154 -0.00060 0.00094 -0.89928 D196 -3.03621 -0.00001 0.00132 -0.00047 0.00085 -3.03536 D197 1.18132 0.00000 0.00144 -0.00048 0.00097 1.18229 D198 -0.17863 -0.00005 -0.00280 0.00117 -0.00163 -0.18026 D199 3.01356 0.00003 -0.00117 0.00175 0.00059 3.01415 D200 -2.69129 0.00003 0.00077 0.00079 0.00156 -2.68972 D201 -1.63875 -0.00008 -0.00307 -0.00205 -0.00511 -1.64387 D202 -1.96058 -0.00007 -0.00264 -0.00178 -0.00440 -1.96498 D203 -2.26863 -0.00008 -0.00295 -0.00193 -0.00488 -2.27351 D204 0.81140 0.00002 -0.00611 -0.00127 -0.00739 0.80401 D205 0.48957 0.00003 -0.00568 -0.00101 -0.00668 0.48290 D206 0.18153 0.00002 -0.00600 -0.00116 -0.00716 0.17437 D207 1.10872 0.00004 -0.00154 0.00028 -0.00126 1.10746 D208 -3.11164 0.00004 -0.00175 0.00036 -0.00139 -3.11303 D209 -1.05133 -0.00002 -0.00130 0.00011 -0.00118 -1.05251 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.044545 0.001800 NO RMS Displacement 0.007376 0.001200 NO Predicted change in Energy=-6.959341D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 02:00:04 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.883208 0.013582 1.540748 2 6 0 -3.442181 -1.361250 -0.312590 3 6 0 -4.505412 -0.597762 -1.121568 4 6 0 -4.569691 0.882798 -0.701603 5 6 0 -4.308563 1.028457 0.778927 6 1 0 -5.466583 -1.067850 -0.869402 7 1 0 -3.772266 1.418041 -1.234494 8 1 0 -4.419427 2.015698 1.218733 9 1 0 -3.455625 -2.423700 -0.560441 10 8 0 -3.695201 -1.276976 1.089141 11 8 0 -2.129030 -0.824966 -0.473562 12 8 0 -4.312756 -0.800414 -2.502169 13 1 0 -3.698512 -0.128747 -2.851127 14 8 0 -5.749500 1.539341 -1.125551 15 1 0 -6.513907 1.099248 -0.718511 16 6 0 -3.385554 0.204132 2.951851 17 8 0 -3.875251 -0.527426 3.941290 18 8 0 -2.491464 1.010085 3.165996 19 6 0 -5.010176 -1.404348 3.744457 20 1 0 -5.757686 -0.934476 3.100636 21 1 0 -4.677361 -2.350267 3.314388 22 1 0 -5.422424 -1.562343 4.740116 23 6 0 -0.332718 -0.202472 -1.840524 24 6 0 0.979151 -0.929093 0.098765 25 6 0 0.971183 -2.249977 -0.675864 26 6 0 -0.491023 -2.606609 -1.039174 27 6 0 -1.293052 -1.352460 -1.522358 28 1 0 0.333460 -0.513170 -2.654882 29 1 0 1.349295 -3.035223 -0.011778 30 1 0 -0.435016 -3.326452 -1.859280 31 1 0 -1.901796 -1.586275 -2.396654 32 1 0 0.349778 -1.065120 0.990996 33 8 0 0.435586 0.150746 -0.683291 34 8 0 2.199568 -0.513130 0.641567 35 8 0 1.728640 -2.170396 -1.871559 36 1 0 2.654764 -2.384944 -1.635867 37 8 0 -1.150959 -3.261041 0.028867 38 1 0 -1.438235 -2.583633 0.663939 39 6 0 -1.119021 1.011730 -2.329552 40 8 0 -0.771046 2.166568 -1.743182 41 8 0 -1.969372 0.923397 -3.192729 42 6 0 -1.384822 3.362191 -2.297807 43 1 0 -0.917460 4.190815 -1.767383 44 1 0 -1.181259 3.420912 -3.368171 45 1 0 -2.465056 3.348639 -2.136581 46 6 0 3.724306 1.337435 0.288162 47 6 0 5.281575 0.429260 1.818630 48 6 0 4.987234 -1.008030 1.336351 49 6 0 4.461068 -0.989559 -0.098407 50 6 0 3.249872 -0.056150 -0.213933 51 1 0 4.558372 1.662680 -0.340987 52 1 0 4.237089 -1.471611 1.985912 53 1 0 5.254235 -0.593242 -0.748277 54 1 0 2.908504 -0.002615 -1.250984 55 1 0 5.462084 0.451106 2.901482 56 8 0 4.154696 1.255723 1.637335 57 8 0 6.375923 0.962764 1.110529 58 1 0 7.015600 0.235890 0.998771 59 8 0 6.192217 -1.782185 1.291936 60 1 0 6.371879 -2.146434 2.173351 61 8 0 4.104705 -2.300386 -0.522779 62 1 0 4.868325 -2.875104 -0.341120 63 6 0 2.586372 2.355642 0.244761 64 8 0 2.414250 3.087565 -0.866584 65 8 0 1.796338 2.489272 1.156940 66 6 0 3.372876 3.120864 -1.942266 67 1 0 3.486198 2.139448 -2.411764 68 1 0 2.958094 3.819553 -2.668577 69 1 0 4.340376 3.492522 -1.593839 70 19 0 -0.696604 1.805489 1.289319 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1414914 0.0577314 0.0560353 Leave Link 202 at Fri Oct 17 02:00:04 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5995.4728836904 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 02:00:04 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= 668 RedAO= T EigKep= 1.11D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 647 647 647 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 02:00:06 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 02:00:06 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.000557 -0.000687 0.001108 Rot= 1.000000 -0.000166 -0.000011 -0.000068 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81435033678 Leave Link 401 at Fri Oct 17 02:00:18 2014, MaxMem= 1048576000 cpu: 97.0 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99758618506 DIIS: error= 1.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99758618506 IErMin= 1 ErrMin= 1.88D-04 ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-05 BMatP= 8.36D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=2.36D-05 MaxDP=1.40D-03 OVMax= 1.74D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -2771.99773999754 Delta-E= -0.000153812474 Rises=F Damp=F DIIS: error= 3.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99773999754 IErMin= 2 ErrMin= 3.45D-05 ErrMax= 3.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 8.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-01 0.105D+01 Coeff: -0.516D-01 0.105D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.04D-06 MaxDP=3.87D-04 DE=-1.54D-04 OVMax= 4.73D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.84D-06 CP: 1.00D+00 1.06D+00 E= -2771.99773916206 Delta-E= 0.000000835480 Rises=F Damp=F DIIS: error= 6.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99773999754 IErMin= 2 ErrMin= 3.45D-05 ErrMax= 6.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-06 BMatP= 1.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-01 0.669D+00 0.380D+00 Coeff: -0.483D-01 0.669D+00 0.380D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=2.82D-04 DE= 8.35D-07 OVMax= 3.41D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.44D-06 CP: 1.00D+00 1.08D+00 4.64D-01 E= -2771.99774242400 Delta-E= -0.000003261946 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99774242400 IErMin= 4 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 1.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.226D+00 0.207D+00 0.585D+00 Coeff: -0.185D-01 0.226D+00 0.207D+00 0.585D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.73D-07 MaxDP=6.82D-05 DE=-3.26D-06 OVMax= 9.75D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.22D-07 CP: 1.00D+00 1.08D+00 4.86D-01 6.97D-01 E= -2771.99774255516 Delta-E= -0.000000131160 Rises=F Damp=F DIIS: error= 4.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99774255516 IErMin= 5 ErrMin= 4.64D-06 ErrMax= 4.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-08 BMatP= 2.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-02 0.716D-01 0.899D-01 0.368D+00 0.477D+00 Coeff: -0.648D-02 0.716D-01 0.899D-01 0.368D+00 0.477D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=2.16D-05 DE=-1.31D-07 OVMax= 3.35D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 1.00D+00 1.08D+00 5.05D-01 7.81D-01 6.29D-01 E= -2771.99774258665 Delta-E= -0.000000031487 Rises=F Damp=F DIIS: error= 8.10D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99774258665 IErMin= 6 ErrMin= 8.10D-07 ErrMax= 8.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-09 BMatP= 4.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-03 0.111D-02 0.141D-01 0.979D-01 0.224D+00 0.663D+00 Coeff: -0.472D-03 0.111D-02 0.141D-01 0.979D-01 0.224D+00 0.663D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.71D-08 MaxDP=5.57D-06 DE=-3.15D-08 OVMax= 8.11D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.52D-08 CP: 1.00D+00 1.08D+00 5.09D-01 7.94D-01 6.76D-01 CP: 7.80D-01 E= -2771.99774258775 Delta-E= -0.000000001102 Rises=F Damp=F DIIS: error= 3.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99774258775 IErMin= 7 ErrMin= 3.68D-07 ErrMax= 3.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 2.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.498D-03-0.819D-02-0.303D-02 0.110D-01 0.682D-01 0.365D+00 Coeff-Com: 0.567D+00 Coeff: 0.498D-03-0.819D-02-0.303D-02 0.110D-01 0.682D-01 0.365D+00 Coeff: 0.567D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=2.45D-06 DE=-1.10D-09 OVMax= 3.78D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.10D-08 CP: 1.00D+00 1.08D+00 5.09D-01 7.98D-01 6.91D-01 CP: 8.36D-01 7.04D-01 E= -2771.99774258814 Delta-E= -0.000000000393 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99774258814 IErMin= 8 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-11 BMatP= 3.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-03-0.484D-02-0.289D-02-0.153D-02 0.211D-01 0.158D+00 Coeff-Com: 0.326D+00 0.504D+00 Coeff: 0.325D-03-0.484D-02-0.289D-02-0.153D-02 0.211D-01 0.158D+00 Coeff: 0.326D+00 0.504D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=1.03D-06 DE=-3.93D-10 OVMax= 1.61D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.50D-09 CP: 1.00D+00 1.08D+00 5.08D-01 7.99D-01 6.94D-01 CP: 8.50D-01 7.58D-01 7.28D-01 E= -2771.99774258826 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 5.99D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99774258826 IErMin= 9 ErrMin= 5.99D-08 ErrMax= 5.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-12 BMatP= 4.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.768D-04-0.948D-03-0.101D-02-0.361D-02-0.374D-02 0.100D-01 Coeff-Com: 0.661D-01 0.314D+00 0.619D+00 Coeff: 0.768D-04-0.948D-03-0.101D-02-0.361D-02-0.374D-02 0.100D-01 Coeff: 0.661D-01 0.314D+00 0.619D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.41D-09 MaxDP=3.64D-07 DE=-1.16D-10 OVMax= 6.01D-07 SCF Done: E(RB3LYP) = -2771.99774259 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0072 KE= 2.752224283393D+03 PE=-1.846980344363D+04 EE= 6.950108533960D+03 Leave Link 502 at Fri Oct 17 02:02:51 2014, MaxMem= 1048576000 cpu: 1219.3 (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 Fri Oct 17 02:02:51 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 02:02:51 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 Fri Oct 17 02:03:46 2014, MaxMem= 1048576000 cpu: 439.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.99277381D-01 4.28772370D-01 6.65718841D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015159 0.000370602 0.000068199 2 6 -0.000097396 -0.000052661 -0.000195206 3 6 0.000054063 -0.000137097 0.000047893 4 6 0.000206104 -0.000107707 -0.000053153 5 6 -0.000033064 -0.000033082 0.000107766 6 1 0.000023539 -0.000015355 -0.000052247 7 1 -0.000071802 -0.000048375 0.000018174 8 1 -0.000018780 0.000007106 -0.000062778 9 1 0.000055360 0.000001322 0.000081536 10 8 0.000005158 -0.000087163 -0.000045745 11 8 0.000134606 -0.000042179 0.000112275 12 8 -0.000214733 0.000088115 0.000044609 13 1 0.000112906 -0.000016678 -0.000041201 14 8 -0.000085121 0.000087815 0.000029342 15 1 -0.000008000 -0.000023599 -0.000013447 16 6 0.000020271 -0.000124860 -0.000077526 17 8 -0.000146367 0.000203881 0.000057291 18 8 0.000001029 -0.000122019 0.000074058 19 6 0.000097863 -0.000138511 -0.000043550 20 1 -0.000025311 0.000033663 0.000022542 21 1 -0.000021689 0.000021206 -0.000031234 22 1 0.000031300 -0.000021768 0.000001943 23 6 -0.000020639 0.000095889 -0.000212465 24 6 -0.000116548 -0.000181532 -0.000110734 25 6 -0.000008111 0.000109510 0.000028128 26 6 0.000030874 -0.000047276 -0.000091888 27 6 -0.000244884 0.000064989 0.000022443 28 1 0.000013502 0.000030032 0.000056832 29 1 0.000044854 0.000019451 0.000007330 30 1 0.000004990 -0.000020593 0.000067758 31 1 0.000015689 0.000003021 0.000015031 32 1 0.000046135 0.000005826 -0.000010130 33 8 -0.000005922 0.000023955 0.000030806 34 8 0.000061754 0.000151536 0.000140004 35 8 -0.000049194 -0.000076210 -0.000005874 36 1 0.000041616 -0.000039564 -0.000009927 37 8 -0.000014175 -0.000011844 -0.000048171 38 1 -0.000000924 0.000008473 0.000018640 39 6 0.000206853 -0.000074240 0.000016914 40 8 -0.000118307 0.000085425 0.000081481 41 8 0.000042644 0.000024074 0.000003111 42 6 0.000199848 -0.000068821 -0.000003403 43 1 -0.000012814 0.000108191 -0.000114534 44 1 -0.000030564 -0.000019813 0.000006271 45 1 0.000013032 -0.000002490 0.000116486 46 6 0.000018488 -0.000129488 0.000055725 47 6 0.000118086 -0.000124632 0.000027048 48 6 0.000070135 -0.000024338 -0.000050731 49 6 0.000082349 -0.000009780 0.000026732 50 6 0.000034422 0.000026318 -0.000006011 51 1 -0.000051687 -0.000076174 0.000099069 52 1 -0.000000955 -0.000003046 -0.000019411 53 1 -0.000010793 -0.000018416 0.000003901 54 1 0.000024830 0.000007567 0.000001611 55 1 -0.000043767 -0.000008198 0.000009992 56 8 0.000047689 0.000160608 0.000006994 57 8 -0.000113008 0.000003144 0.000006186 58 1 -0.000006736 0.000004277 0.000001275 59 8 -0.000077767 0.000035534 0.000001923 60 1 0.000015208 0.000007990 0.000023321 61 8 -0.000047130 0.000050470 0.000007093 62 1 -0.000002769 -0.000018165 -0.000029003 63 6 -0.000288145 -0.000186815 0.000330703 64 8 -0.000055693 0.000162591 -0.000225823 65 8 0.000196128 0.000069232 -0.000340684 66 6 0.000083944 0.000044001 -0.000045418 67 1 -0.000047484 -0.000023646 0.000027590 68 1 0.000057694 0.000084203 0.000035182 69 1 -0.000030569 0.000047963 -0.000110363 70 19 -0.000076961 -0.000111845 0.000109448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370602 RMS 0.000090372 Leave Link 716 at Fri Oct 17 02:03:46 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 0.000444172 RMS 0.000067129 Search for a local minimum. Step number 30 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .67129D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 DE= -8.20D-06 DEPred=-6.96D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-02 DXNew= 1.5205D+00 1.5423D-01 Trust test= 1.18D+00 RLast= 5.14D-02 DXMaxT set to 9.04D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 ITU= 0 0 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00101 0.00244 0.00297 0.00468 0.00505 Eigenvalues --- 0.00563 0.00672 0.00718 0.00847 0.00948 Eigenvalues --- 0.01153 0.01191 0.01320 0.01374 0.01447 Eigenvalues --- 0.01509 0.01539 0.01544 0.01553 0.01645 Eigenvalues --- 0.01663 0.01751 0.01885 0.01911 0.02052 Eigenvalues --- 0.02111 0.02151 0.02243 0.02315 0.02420 Eigenvalues --- 0.02564 0.02845 0.02889 0.02924 0.03175 Eigenvalues --- 0.03400 0.03418 0.03615 0.03732 0.03942 Eigenvalues --- 0.04123 0.04214 0.04418 0.04550 0.04594 Eigenvalues --- 0.04692 0.04739 0.04860 0.04962 0.05017 Eigenvalues --- 0.05091 0.05153 0.05213 0.05280 0.05366 Eigenvalues --- 0.05534 0.05633 0.05777 0.05874 0.06354 Eigenvalues --- 0.06436 0.06580 0.06605 0.06739 0.06965 Eigenvalues --- 0.07040 0.07102 0.07238 0.07375 0.07454 Eigenvalues --- 0.07573 0.07827 0.07891 0.08575 0.08822 Eigenvalues --- 0.09109 0.09321 0.09544 0.09690 0.10140 Eigenvalues --- 0.10228 0.10299 0.10345 0.10826 0.10847 Eigenvalues --- 0.11295 0.11365 0.11998 0.13017 0.13482 Eigenvalues --- 0.13845 0.14844 0.15082 0.15426 0.15558 Eigenvalues --- 0.15903 0.15969 0.15987 0.15998 0.15999 Eigenvalues --- 0.16004 0.16016 0.16030 0.16068 0.16074 Eigenvalues --- 0.16269 0.16448 0.16562 0.16588 0.17003 Eigenvalues --- 0.17302 0.18097 0.18316 0.18575 0.18699 Eigenvalues --- 0.19097 0.19460 0.19732 0.20274 0.20418 Eigenvalues --- 0.20940 0.21867 0.22617 0.23013 0.23330 Eigenvalues --- 0.24028 0.24480 0.24820 0.24927 0.25210 Eigenvalues --- 0.25895 0.26111 0.26715 0.26801 0.27020 Eigenvalues --- 0.27126 0.27444 0.27970 0.28872 0.29647 Eigenvalues --- 0.30749 0.31356 0.31370 0.31458 0.31604 Eigenvalues --- 0.31707 0.31781 0.31804 0.31828 0.31843 Eigenvalues --- 0.31858 0.31945 0.32058 0.32228 0.32762 Eigenvalues --- 0.33718 0.33785 0.33929 0.34013 0.34055 Eigenvalues --- 0.34081 0.34211 0.34297 0.34403 0.34492 Eigenvalues --- 0.34555 0.35385 0.36637 0.38148 0.38562 Eigenvalues --- 0.39588 0.40237 0.41028 0.41747 0.41865 Eigenvalues --- 0.42018 0.42772 0.43547 0.43719 0.43789 Eigenvalues --- 0.44345 0.44563 0.45134 0.45328 0.45699 Eigenvalues --- 0.45801 0.47094 0.47827 0.49223 0.54581 Eigenvalues --- 0.55671 0.56335 0.57016 0.57546 0.57739 Eigenvalues --- 0.57840 0.58050 0.58221 0.62811 0.65510 Eigenvalues --- 0.82749 0.98156 0.99873 2.28549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-3.04864702D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.87D-05 SmlDif= 1.00D-05 RMS Error= 0.1637747026D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.22477 0.41738 -0.76395 -0.22097 0.34278 Iteration 1 RMS(Cart)= 0.00599207 RMS(Int)= 0.00001086 Iteration 2 RMS(Cart)= 0.00002017 RMS(Int)= 0.00000601 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000601 ITry= 1 IFail=0 DXMaxC= 4.11D-02 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52918 -0.00007 0.00000 -0.00003 -0.00003 2.52914 R2 2.60812 0.00015 -0.00003 0.00010 0.00006 2.60818 R3 2.85041 -0.00001 0.00000 -0.00004 -0.00004 2.85037 R4 2.90786 -0.00005 0.00011 -0.00004 0.00007 2.90793 R5 2.06180 -0.00002 -0.00009 0.00007 -0.00003 2.06178 R6 2.69640 0.00004 -0.00006 -0.00004 -0.00011 2.69630 R7 2.69766 0.00014 0.00004 0.00011 0.00015 2.69782 R8 2.91077 0.00001 -0.00005 0.00007 0.00002 2.91079 R9 2.07734 -0.00003 -0.00001 0.00001 0.00001 2.07735 R10 2.66193 -0.00003 -0.00012 -0.00003 -0.00015 2.66178 R11 2.85428 0.00006 0.00022 0.00005 0.00028 2.85456 R12 2.07556 -0.00009 -0.00011 0.00001 -0.00010 2.07546 R13 2.67430 0.00010 -0.00026 0.00006 -0.00020 2.67410 R14 2.05309 -0.00002 -0.00002 0.00002 0.00000 2.05309 R15 2.72349 0.00001 0.00013 -0.00004 0.00009 2.72358 R16 1.84208 0.00007 0.00011 0.00002 0.00012 1.84220 R17 1.83574 0.00001 0.00003 -0.00002 0.00001 1.83575 R18 2.50271 -0.00003 -0.00001 -0.00001 -0.00002 2.50268 R19 2.31043 -0.00006 0.00005 0.00000 0.00005 2.31048 R20 2.73573 -0.00001 0.00030 -0.00004 0.00026 2.73599 R21 2.06496 0.00002 -0.00001 0.00001 0.00000 2.06496 R22 2.06187 -0.00002 -0.00010 0.00001 -0.00009 2.06178 R23 2.05819 -0.00001 -0.00001 0.00000 -0.00001 2.05818 R24 2.89439 0.00025 -0.00019 0.00006 -0.00013 2.89426 R25 2.07311 -0.00004 0.00009 0.00006 0.00015 2.07327 R26 2.70847 0.00000 -0.00067 -0.00002 -0.00069 2.70778 R27 2.88560 -0.00010 0.00000 -0.00013 -0.00013 2.88547 R28 2.89372 -0.00002 0.00006 0.00009 0.00015 2.89387 R29 2.07929 -0.00004 -0.00004 0.00003 -0.00001 2.07928 R30 2.72089 0.00001 0.00009 -0.00019 -0.00009 2.72080 R31 2.64364 0.00011 -0.00003 0.00008 0.00005 2.64370 R32 2.92586 0.00001 0.00040 0.00020 0.00060 2.92646 R33 2.07060 0.00001 -0.00001 0.00007 0.00006 2.07066 R34 2.67899 0.00000 -0.00046 0.00004 -0.00042 2.67857 R35 2.95765 0.00007 0.00019 0.00008 0.00027 2.95792 R36 2.06481 -0.00004 -0.00006 0.00001 -0.00005 2.06476 R37 2.67549 -0.00001 -0.00012 -0.00005 -0.00017 2.67532 R38 2.06113 -0.00002 -0.00004 0.00001 -0.00003 2.06110 R39 2.70161 0.00002 0.00051 0.00003 0.00054 2.70215 R40 1.85086 0.00005 0.00002 0.00004 0.00006 1.85092 R41 1.83676 0.00002 0.00004 -0.00003 0.00001 1.83676 R42 2.53432 0.00006 -0.00018 -0.00004 -0.00025 2.53407 R43 2.29582 -0.00003 -0.00006 0.00003 -0.00003 2.29579 R44 7.04661 -0.00001 0.00222 0.00072 0.00298 7.04959 R45 2.74749 -0.00006 -0.00025 -0.00021 -0.00046 2.74703 R46 5.77279 -0.00003 0.00588 0.00581 0.01165 5.78444 R47 2.05832 0.00002 -0.00001 0.00002 0.00001 2.05833 R48 2.06194 -0.00001 -0.00001 0.00003 0.00001 2.06195 R49 2.06412 0.00000 0.00004 0.00003 0.00006 2.06418 R50 7.50305 0.00000 0.00523 0.00508 0.01032 7.51337 R51 2.93928 -0.00008 -0.00041 -0.00013 -0.00054 2.93874 R52 2.06774 -0.00012 -0.00005 0.00001 -0.00004 2.06770 R53 2.68060 0.00002 -0.00008 0.00005 -0.00003 2.68057 R54 2.88672 0.00012 0.00017 0.00019 0.00036 2.88708 R55 2.91841 -0.00002 -0.00010 0.00014 0.00004 2.91845 R56 2.07494 0.00000 -0.00007 0.00004 -0.00003 2.07491 R57 2.66295 0.00006 0.00013 0.00004 0.00017 2.66311 R58 2.66152 -0.00009 -0.00003 -0.00006 -0.00010 2.66142 R59 2.88808 -0.00004 -0.00008 -0.00001 -0.00008 2.88800 R60 2.06971 -0.00001 -0.00003 0.00003 0.00000 2.06971 R61 2.70784 -0.00008 -0.00013 -0.00009 -0.00022 2.70762 R62 2.89788 -0.00001 -0.00008 -0.00004 -0.00012 2.89775 R63 2.07742 -0.00002 -0.00003 0.00002 0.00000 2.07742 R64 2.68936 -0.00001 -0.00014 0.00000 -0.00014 2.68922 R65 2.06566 -0.00001 -0.00010 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-0.00002 -0.00323 -0.00307 -0.00632 -1.30496 D124 -2.78781 0.00004 0.00097 0.00074 0.00170 -2.78611 D125 -2.73609 0.00008 0.00254 0.00125 0.00378 -2.73231 D126 -3.05032 0.00007 0.00073 -0.00014 0.00059 -3.04973 D127 -0.96816 0.00003 0.00089 -0.00013 0.00074 -0.96741 D128 1.13789 0.00007 0.00094 -0.00011 0.00083 1.13871 D129 -2.67392 -0.00003 0.00169 0.00150 0.00318 -2.67075 D130 -1.12550 0.00000 0.00391 0.00335 0.00725 -1.11824 D131 -0.92746 -0.00001 0.00530 0.00345 0.00874 -0.91872 D132 -0.74052 0.00001 0.00428 0.00520 0.00949 -0.73103 D133 0.80791 0.00004 0.00650 0.00705 0.01357 0.82148 D134 1.00594 0.00003 0.00789 0.00716 0.01505 1.02099 D135 1.66643 -0.00001 0.00139 0.00107 0.00245 1.66888 D136 -3.06833 0.00002 0.00361 0.00292 0.00653 -3.06180 D137 -2.87030 0.00001 0.00499 0.00302 0.00801 -2.86228 D138 3.09697 -0.00006 0.00016 -0.00014 0.00001 3.09698 D139 1.03484 -0.00004 -0.00011 0.00006 -0.00005 1.03479 D140 -1.05941 -0.00001 -0.00006 -0.00002 -0.00007 -1.05948 D141 1.00705 -0.00002 0.00030 0.00002 0.00032 1.00737 D142 -1.05508 0.00000 0.00004 0.00022 0.00026 -1.05482 D143 3.13386 0.00002 0.00008 0.00015 0.00023 3.13409 D144 -1.06088 -0.00005 0.00023 -0.00025 -0.00002 -1.06090 D145 -3.12301 -0.00002 -0.00003 -0.00004 -0.00008 -3.12308 D146 1.06593 0.00000 0.00001 -0.00012 -0.00011 1.06583 D147 1.11455 -0.00006 -0.00034 -0.00033 -0.00067 1.11388 D148 -0.96288 -0.00001 -0.00020 -0.00011 -0.00031 -0.96319 D149 -3.05636 -0.00001 -0.00001 0.00009 0.00007 -3.05629 D150 -1.58069 -0.00002 0.00262 -0.00074 0.00188 -1.57882 D151 1.50594 -0.00001 0.00264 -0.00024 0.00239 1.50833 D152 0.76674 0.00006 0.00090 0.00101 0.00191 0.76865 D153 0.51964 -0.00004 0.00274 -0.00088 0.00186 0.52150 D154 -2.67691 -0.00002 0.00276 -0.00038 0.00238 -2.67454 D155 2.86708 0.00005 0.00103 0.00086 0.00189 2.86897 D156 2.59896 -0.00005 0.00260 -0.00107 0.00153 2.60049 D157 -0.59759 -0.00003 0.00262 -0.00057 0.00205 -0.59555 D158 -1.33679 0.00003 0.00089 0.00068 0.00157 -1.33522 D159 2.93987 -0.00001 -0.00062 0.00015 -0.00047 2.93940 D160 0.84160 0.00000 -0.00053 0.00021 -0.00032 0.84128 D161 -1.31283 0.00000 -0.00073 0.00031 -0.00043 -1.31326 D162 0.92785 -0.00001 -0.00051 0.00024 -0.00027 0.92758 D163 -1.17043 0.00000 -0.00042 0.00030 -0.00011 -1.17055 D164 2.95833 0.00000 -0.00062 0.00040 -0.00022 2.95810 D165 -1.18852 0.00004 -0.00062 0.00046 -0.00016 -1.18868 D166 2.99639 0.00004 -0.00054 0.00053 -0.00001 2.99638 D167 0.84196 0.00005 -0.00074 0.00062 -0.00011 0.84185 D168 -1.02942 0.00004 0.00044 0.00001 0.00045 -1.02898 D169 -3.11321 0.00003 0.00026 0.00005 0.00031 -3.11290 D170 1.09265 0.00003 0.00053 0.00000 0.00053 1.09319 D171 -0.67500 0.00000 0.00156 0.00047 0.00202 -0.67298 D172 1.47808 0.00002 0.00175 0.00063 0.00238 1.48046 D173 -2.80324 -0.00001 0.00136 0.00045 0.00181 -2.80143 D174 -0.94560 0.00001 0.00015 0.00011 0.00027 -0.94534 D175 1.10975 0.00002 0.00016 0.00031 0.00048 1.11022 D176 -3.07570 0.00005 0.00021 0.00060 0.00082 -3.07488 D177 1.16105 -0.00001 0.00002 0.00011 0.00013 1.16119 D178 -3.06679 0.00000 0.00003 0.00031 0.00035 -3.06644 D179 -0.96905 0.00004 0.00008 0.00060 0.00069 -0.96836 D180 -3.03129 0.00000 0.00004 0.00004 0.00008 -3.03121 D181 -0.97594 0.00001 0.00005 0.00024 0.00029 -0.97565 D182 1.12180 0.00004 0.00010 0.00053 0.00063 1.12243 D183 1.47336 -0.00001 -0.00191 -0.00070 -0.00261 1.47075 D184 -2.72744 -0.00002 -0.00200 -0.00063 -0.00262 -2.73007 D185 -0.66467 -0.00001 -0.00203 -0.00068 -0.00271 -0.66739 D186 -1.05823 -0.00001 0.00009 -0.00044 -0.00034 -1.05857 D187 0.98751 0.00002 0.00023 -0.00023 0.00000 0.98751 D188 3.08847 0.00000 0.00033 -0.00010 0.00023 3.08870 D189 -3.11682 -0.00001 0.00011 -0.00062 -0.00051 -3.11733 D190 -1.07108 0.00001 0.00025 -0.00042 -0.00017 -1.07125 D191 1.02988 -0.00001 0.00035 -0.00029 0.00006 1.02994 D192 1.08101 0.00002 0.00033 -0.00060 -0.00027 1.08074 D193 3.12675 0.00004 0.00047 -0.00040 0.00007 3.12682 D194 -1.05547 0.00002 0.00056 -0.00027 0.00030 -1.05518 D195 -0.89928 -0.00002 0.00069 -0.00069 0.00000 -0.89928 D196 -3.03536 -0.00002 0.00056 -0.00036 0.00021 -3.03515 D197 1.18229 0.00001 0.00075 -0.00037 0.00039 1.18268 D198 -0.18026 0.00000 -0.00128 0.00108 -0.00020 -0.18046 D199 3.01415 -0.00002 -0.00129 0.00060 -0.00069 3.01346 D200 -2.68972 0.00000 0.00094 0.00034 0.00128 -2.68844 D201 -1.64387 -0.00006 -0.00283 -0.00200 -0.00482 -1.64869 D202 -1.96498 -0.00007 -0.00246 -0.00180 -0.00426 -1.96924 D203 -2.27351 -0.00007 -0.00280 -0.00195 -0.00475 -2.27825 D204 0.80401 0.00007 -0.00395 -0.00067 -0.00462 0.79939 D205 0.48290 0.00006 -0.00359 -0.00047 -0.00406 0.47883 D206 0.17437 0.00006 -0.00393 -0.00063 -0.00455 0.16982 D207 1.10746 0.00005 0.00033 0.00053 0.00086 1.10833 D208 -3.11303 0.00006 0.00021 0.00063 0.00084 -3.11218 D209 -1.05251 -0.00002 0.00020 0.00042 0.00062 -1.05189 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.041141 0.001800 NO RMS Displacement 0.006005 0.001200 NO Predicted change in Energy=-5.499025D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 02:03:47 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.883837 0.009707 1.542608 2 6 0 -3.442671 -1.361044 -0.314034 3 6 0 -4.504830 -0.594465 -1.121570 4 6 0 -4.567090 0.885257 -0.698318 5 6 0 -4.307325 1.026982 0.782982 6 1 0 -5.466687 -1.063640 -0.870301 7 1 0 -3.768381 1.420569 -1.229106 8 1 0 -4.417874 2.013139 1.225294 9 1 0 -3.456910 -2.422926 -0.564201 10 8 0 -3.696474 -1.279813 1.087678 11 8 0 -2.128723 -0.825759 -0.472518 12 8 0 -4.313085 -0.794476 -2.502601 13 1 0 -3.697087 -0.123730 -2.850421 14 8 0 -5.745443 1.544504 -1.121769 15 1 0 -6.511022 1.104034 -0.717340 16 6 0 -3.387118 0.195111 2.954703 17 8 0 -3.881364 -0.535633 3.942465 18 8 0 -2.490476 0.997496 3.171700 19 6 0 -5.019414 -1.408109 3.742922 20 1 0 -5.764837 -0.933971 3.099806 21 1 0 -4.689788 -2.354248 3.311005 22 1 0 -5.432719 -1.566732 4.738037 23 6 0 -0.331472 -0.203186 -1.839368 24 6 0 0.979894 -0.931076 0.099619 25 6 0 0.971532 -2.251927 -0.675219 26 6 0 -0.491260 -2.607268 -1.038795 27 6 0 -1.292706 -1.352477 -1.521738 28 1 0 0.334342 -0.514283 -2.653982 29 1 0 1.348317 -3.037571 -0.010795 30 1 0 -0.435756 -3.327159 -1.858860 31 1 0 -1.901521 -1.585544 -2.396165 32 1 0 0.350123 -1.067590 0.991488 33 8 0 0.437193 0.149062 -0.682533 34 8 0 2.199704 -0.513949 0.642965 35 8 0 1.729209 -2.174050 -1.870625 36 1 0 2.655577 -2.387010 -1.634326 37 8 0 -1.151551 -3.261314 0.029146 38 1 0 -1.440457 -2.583541 0.663093 39 6 0 -1.115099 1.012982 -2.327596 40 8 0 -0.760730 2.166462 -1.742689 41 8 0 -1.968064 0.927604 -3.188467 42 6 0 -1.368928 3.365104 -2.296306 43 1 0 -0.895689 4.191117 -1.767012 44 1 0 -1.167599 3.422511 -3.367172 45 1 0 -2.448877 3.357724 -2.132560 46 6 0 3.721795 1.338149 0.285253 47 6 0 5.281005 0.434545 1.816706 48 6 0 4.988319 -1.004037 1.337205 49 6 0 4.461434 -0.988747 -0.097279 50 6 0 3.249266 -0.056839 -0.213850 51 1 0 4.555122 1.663152 -0.344964 52 1 0 4.238997 -1.467338 1.987915 53 1 0 5.253885 -0.593015 -0.748373 54 1 0 2.907360 -0.005887 -1.250802 55 1 0 5.461582 0.458888 2.899477 56 8 0 4.153185 1.259622 1.634277 57 8 0 6.374376 0.968172 1.107294 58 1 0 7.014218 0.241548 0.994955 59 8 0 6.194044 -1.776869 1.293570 60 1 0 6.375881 -2.137397 2.176092 61 8 0 4.105397 -2.300333 -0.519320 62 1 0 4.869110 -2.874789 -0.337209 63 6 0 2.582839 2.355443 0.240589 64 8 0 2.407270 3.084314 -0.872475 65 8 0 1.794879 2.491393 1.154127 66 6 0 3.363594 3.115872 -1.950388 67 1 0 3.476367 2.133463 -2.417966 68 1 0 2.946850 3.812759 -2.677312 69 1 0 4.331673 3.488999 -1.605276 70 19 0 -0.697078 1.797814 1.295356 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1414930 0.0577604 0.0560312 Leave Link 202 at Fri Oct 17 02:03:47 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5995.8326310826 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 02:03:47 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= 668 RedAO= T EigKep= 1.11D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 647 647 647 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 02:03:48 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 02:03:48 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= 0.000060 -0.001111 0.000921 Rot= 1.000000 -0.000188 -0.000030 -0.000092 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81437232688 Leave Link 401 at Fri Oct 17 02:04:01 2014, MaxMem= 1048576000 cpu: 96.5 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99763113915 DIIS: error= 1.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99763113915 IErMin= 1 ErrMin= 1.75D-04 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-05 BMatP= 6.49D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=1.22D-03 OVMax= 1.45D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.01D-05 CP: 1.00D+00 E= -2771.99774894405 Delta-E= -0.000117804897 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99774894405 IErMin= 2 ErrMin= 2.27D-05 ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 6.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-01 0.106D+01 Coeff: -0.596D-01 0.106D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.66D-06 MaxDP=2.38D-04 DE=-1.18D-04 OVMax= 2.78D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.35D-06 CP: 1.00D+00 1.07D+00 E= -2771.99774908995 Delta-E= -0.000000145903 Rises=F Damp=F DIIS: error= 3.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.99774908995 IErMin= 2 ErrMin= 2.27D-05 ErrMax= 3.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-01 0.637D+00 0.409D+00 Coeff: -0.463D-01 0.637D+00 0.409D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=1.79D-04 DE=-1.46D-07 OVMax= 2.04D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 1.08D+00 4.75D-01 E= -2771.99775052803 Delta-E= -0.000001438082 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99775052803 IErMin= 4 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-01 0.195D+00 0.232D+00 0.589D+00 Coeff: -0.160D-01 0.195D+00 0.232D+00 0.589D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.82D-07 MaxDP=4.82D-05 DE=-1.44D-06 OVMax= 7.48D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.29D-07 CP: 1.00D+00 1.09D+00 5.30D-01 6.96D-01 E= -2771.99775061996 Delta-E= -0.000000091930 Rises=F Damp=F DIIS: error= 3.65D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99775061996 IErMin= 5 ErrMin= 3.65D-06 ErrMax= 3.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-02 0.664D-01 0.110D+00 0.371D+00 0.458D+00 Coeff: -0.591D-02 0.664D-01 0.110D+00 0.371D+00 0.458D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.29D-07 MaxDP=1.90D-05 DE=-9.19D-08 OVMax= 2.55D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 1.00D+00 1.09D+00 5.43D-01 7.65D-01 6.11D-01 E= -2771.99775063779 Delta-E= -0.000000017832 Rises=F Damp=F DIIS: error= 7.76D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99775063779 IErMin= 6 ErrMin= 7.76D-07 ErrMax= 7.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 2.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-03 0.497D-03 0.192D-01 0.979D-01 0.232D+00 0.650D+00 Coeff: -0.375D-03 0.497D-03 0.192D-01 0.979D-01 0.232D+00 0.650D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.86D-08 MaxDP=5.20D-06 DE=-1.78D-08 OVMax= 6.96D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.92D-08 CP: 1.00D+00 1.09D+00 5.47D-01 7.78D-01 6.59D-01 CP: 7.05D-01 E= -2771.99775063883 Delta-E= -0.000000001039 Rises=F Damp=F DIIS: error= 2.99D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99775063883 IErMin= 7 ErrMin= 2.99D-07 ErrMax= 2.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-10 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-03-0.748D-02-0.904D-03 0.172D-01 0.862D-01 0.385D+00 Coeff-Com: 0.520D+00 Coeff: 0.436D-03-0.748D-02-0.904D-03 0.172D-01 0.862D-01 0.385D+00 Coeff: 0.520D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=2.81D-06 DE=-1.04D-09 OVMax= 4.41D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 1.09D+00 5.47D-01 7.79D-01 6.77D-01 CP: 7.82D-01 5.92D-01 E= -2771.99775063929 Delta-E= -0.000000000460 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99775063929 IErMin= 8 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 2.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-03-0.446D-02-0.222D-02 0.126D-02 0.296D-01 0.169D+00 Coeff-Com: 0.306D+00 0.501D+00 Coeff: 0.290D-03-0.446D-02-0.222D-02 0.126D-02 0.296D-01 0.169D+00 Coeff: 0.306D+00 0.501D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=9.59D-09 MaxDP=1.26D-06 DE=-4.60D-10 OVMax= 1.79D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.72D-09 CP: 1.00D+00 1.09D+00 5.47D-01 7.81D-01 6.77D-01 CP: 7.88D-01 6.67D-01 6.89D-01 E= -2771.99775063934 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 3.30D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99775063934 IErMin= 9 ErrMin= 3.30D-08 ErrMax= 3.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-12 BMatP= 2.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.696D-04-0.913D-03-0.101D-02-0.299D-02-0.170D-02 0.146D-01 Coeff-Com: 0.633D-01 0.285D+00 0.644D+00 Coeff: 0.696D-04-0.913D-03-0.101D-02-0.299D-02-0.170D-02 0.146D-01 Coeff: 0.633D-01 0.285D+00 0.644D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.29D-09 MaxDP=3.37D-07 DE=-4.55D-11 OVMax= 4.27D-07 SCF Done: E(RB3LYP) = -2771.99775064 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0072 KE= 2.752223497233D+03 PE=-1.847051647637D+04 EE= 6.950462597413D+03 Leave Link 502 at Fri Oct 17 02:06:32 2014, MaxMem= 1048576000 cpu: 1211.0 (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 Fri Oct 17 02:06:33 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 17 02:06:33 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 Fri Oct 17 02:07:28 2014, MaxMem= 1048576000 cpu: 440.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.95724461D-01 4.23953512D-01 6.67963550D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028609 0.000238337 0.000019349 2 6 -0.000102803 0.000000714 -0.000107280 3 6 0.000066426 -0.000119703 0.000024216 4 6 0.000208134 -0.000112723 0.000023539 5 6 -0.000025362 -0.000035965 0.000109545 6 1 0.000038267 -0.000033396 -0.000025920 7 1 -0.000039939 -0.000039026 -0.000010487 8 1 -0.000022508 0.000020198 -0.000073946 9 1 0.000047060 -0.000005855 0.000050412 10 8 -0.000043665 -0.000127572 0.000029290 11 8 0.000148531 0.000012679 -0.000011598 12 8 -0.000141058 0.000095615 0.000008215 13 1 0.000096471 -0.000029941 -0.000001364 14 8 -0.000134011 0.000113697 0.000009192 15 1 0.000000537 -0.000025461 -0.000010395 16 6 -0.000082529 0.000090825 0.000050941 17 8 -0.000172336 0.000115997 0.000009289 18 8 0.000045337 -0.000168002 0.000008309 19 6 0.000155579 -0.000055147 -0.000047200 20 1 -0.000018556 0.000032086 0.000011374 21 1 -0.000005995 -0.000008851 -0.000053786 22 1 0.000028330 -0.000031779 -0.000002543 23 6 -0.000056798 0.000073827 -0.000347870 24 6 -0.000090621 -0.000103299 -0.000140661 25 6 -0.000095625 0.000028776 0.000123764 26 6 0.000085808 -0.000046520 -0.000089674 27 6 -0.000211065 0.000064192 0.000067444 28 1 0.000001623 0.000001819 0.000066724 29 1 0.000041261 0.000031748 0.000011798 30 1 0.000028428 -0.000009284 0.000031760 31 1 0.000011709 -0.000008275 -0.000006707 32 1 0.000025967 0.000014081 0.000000633 33 8 -0.000015679 -0.000032994 0.000226373 34 8 0.000128388 0.000056818 0.000007095 35 8 0.000036936 0.000021586 -0.000069735 36 1 0.000008042 -0.000045023 0.000008593 37 8 -0.000043382 -0.000021246 -0.000019800 38 1 0.000001550 0.000004161 0.000026810 39 6 0.000143195 -0.000001038 0.000072924 40 8 -0.000053496 0.000068171 0.000081481 41 8 0.000012097 -0.000018485 -0.000061843 42 6 0.000115239 -0.000034790 0.000021025 43 1 -0.000010377 0.000107065 -0.000133132 44 1 -0.000023537 -0.000033405 -0.000000018 45 1 0.000014865 -0.000007083 0.000103900 46 6 0.000068271 -0.000012846 -0.000011750 47 6 0.000088236 -0.000029279 -0.000000672 48 6 0.000014992 -0.000021040 -0.000035344 49 6 0.000056088 0.000009269 0.000017409 50 6 -0.000040164 -0.000002861 0.000060441 51 1 -0.000025481 -0.000043884 0.000046037 52 1 -0.000006321 -0.000001836 -0.000012182 53 1 -0.000006775 -0.000003952 0.000008107 54 1 0.000016349 0.000020377 -0.000012397 55 1 -0.000014131 -0.000035434 0.000016955 56 8 0.000000227 0.000112091 0.000022763 57 8 -0.000083698 -0.000016730 -0.000005723 58 1 0.000010773 -0.000004726 0.000015659 59 8 -0.000023341 0.000037099 0.000012289 60 1 0.000003727 0.000001002 0.000010526 61 8 -0.000053087 -0.000025286 -0.000005712 62 1 -0.000000090 0.000007852 -0.000028164 63 6 -0.000354453 -0.000118306 0.000285048 64 8 0.000132379 0.000064126 -0.000196462 65 8 0.000052221 0.000015337 -0.000250378 66 6 0.000020082 0.000009571 -0.000022135 67 1 -0.000032659 -0.000019394 0.000031551 68 1 0.000038184 0.000071760 0.000031117 69 1 -0.000010895 0.000034320 -0.000059440 70 19 0.000020517 -0.000084762 0.000092424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354453 RMS 0.000079455 Leave Link 716 at Fri Oct 17 02:07:28 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 0.000332691 RMS 0.000052764 Search for a local minimum. Step number 31 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .52764D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -8.05D-06 DEPred=-5.50D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 1.5205D+00 1.3379D-01 Trust test= 1.46D+00 RLast= 4.46D-02 DXMaxT set to 9.04D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 ITU= -1 0 0 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00106 0.00201 0.00293 0.00434 0.00505 Eigenvalues --- 0.00552 0.00678 0.00758 0.00854 0.00949 Eigenvalues --- 0.01142 0.01180 0.01316 0.01372 0.01441 Eigenvalues --- 0.01495 0.01536 0.01546 0.01551 0.01629 Eigenvalues --- 0.01663 0.01756 0.01870 0.01922 0.02049 Eigenvalues --- 0.02106 0.02200 0.02235 0.02317 0.02436 Eigenvalues --- 0.02570 0.02757 0.02900 0.02953 0.03150 Eigenvalues --- 0.03408 0.03419 0.03594 0.03755 0.03945 Eigenvalues --- 0.04071 0.04211 0.04424 0.04546 0.04593 Eigenvalues --- 0.04686 0.04752 0.04878 0.04972 0.04992 Eigenvalues --- 0.05114 0.05165 0.05211 0.05275 0.05382 Eigenvalues --- 0.05544 0.05619 0.05795 0.05885 0.06340 Eigenvalues --- 0.06519 0.06573 0.06606 0.06662 0.06968 Eigenvalues --- 0.07063 0.07098 0.07226 0.07398 0.07462 Eigenvalues --- 0.07762 0.07841 0.07896 0.08690 0.08789 Eigenvalues --- 0.09143 0.09333 0.09600 0.09687 0.10127 Eigenvalues --- 0.10202 0.10249 0.10333 0.10828 0.10851 Eigenvalues --- 0.11175 0.11327 0.12101 0.12924 0.13428 Eigenvalues --- 0.13842 0.14703 0.15040 0.15443 0.15548 Eigenvalues --- 0.15904 0.15975 0.15985 0.15999 0.16002 Eigenvalues --- 0.16012 0.16018 0.16038 0.16068 0.16077 Eigenvalues --- 0.16251 0.16299 0.16554 0.16592 0.16680 Eigenvalues --- 0.17134 0.18200 0.18430 0.18558 0.18731 Eigenvalues --- 0.19088 0.19519 0.19788 0.20354 0.20752 Eigenvalues --- 0.21068 0.21783 0.22672 0.23133 0.23267 Eigenvalues --- 0.24237 0.24415 0.24773 0.24955 0.25199 Eigenvalues --- 0.25890 0.26143 0.26682 0.26802 0.26888 Eigenvalues --- 0.27127 0.27313 0.27968 0.29174 0.29634 Eigenvalues --- 0.30754 0.31344 0.31393 0.31474 0.31621 Eigenvalues --- 0.31724 0.31776 0.31802 0.31815 0.31846 Eigenvalues --- 0.31858 0.31981 0.32059 0.32251 0.32851 Eigenvalues --- 0.33670 0.33834 0.33937 0.33998 0.34053 Eigenvalues --- 0.34073 0.34206 0.34287 0.34403 0.34490 Eigenvalues --- 0.34515 0.35826 0.37015 0.38474 0.38899 Eigenvalues --- 0.39156 0.39744 0.41497 0.41755 0.41871 Eigenvalues --- 0.42016 0.43084 0.43527 0.43719 0.44080 Eigenvalues --- 0.44410 0.44684 0.45105 0.45439 0.45619 Eigenvalues --- 0.46831 0.46883 0.48500 0.49448 0.54538 Eigenvalues --- 0.55671 0.56201 0.57010 0.57563 0.57698 Eigenvalues --- 0.57812 0.58012 0.58222 0.60014 0.65534 Eigenvalues --- 0.81405 0.98126 0.99998 2.23310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.40470263D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.21D-05 SmlDif= 1.00D-05 RMS Error= 0.1697354642D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.62600 -0.14772 -0.64459 -0.20933 0.37564 Iteration 1 RMS(Cart)= 0.00517573 RMS(Int)= 0.00001355 Iteration 2 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000615 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000615 ITry= 1 IFail=0 DXMaxC= 4.15D-02 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52914 -0.00007 -0.00015 -0.00004 -0.00019 2.52895 R2 2.60818 0.00017 0.00017 0.00009 0.00026 2.60844 R3 2.85037 -0.00002 -0.00007 0.00009 0.00002 2.85038 R4 2.90793 -0.00010 0.00003 -0.00012 -0.00008 2.90785 R5 2.06178 -0.00001 -0.00011 0.00000 -0.00012 2.06166 R6 2.69630 0.00008 -0.00003 0.00004 0.00001 2.69631 R7 2.69782 0.00009 0.00013 0.00009 0.00022 2.69804 R8 2.91079 0.00000 0.00003 0.00000 0.00003 2.91082 R9 2.07735 -0.00002 -0.00007 0.00002 -0.00005 2.07730 R10 2.66178 -0.00003 -0.00013 0.00000 -0.00013 2.66164 R11 2.85456 0.00001 0.00026 -0.00001 0.00024 2.85480 R12 2.07546 -0.00004 -0.00022 0.00004 -0.00018 2.07528 R13 2.67410 0.00015 -0.00005 0.00008 0.00003 2.67413 R14 2.05309 -0.00001 -0.00004 0.00001 -0.00002 2.05306 R15 2.72358 -0.00003 -0.00002 0.00006 0.00004 2.72362 R16 1.84220 0.00004 0.00017 0.00000 0.00018 1.84237 R17 1.83575 0.00001 0.00004 0.00000 0.00004 1.83579 R18 2.50268 -0.00009 -0.00008 -0.00006 -0.00014 2.50255 R19 2.31048 -0.00007 0.00000 -0.00002 -0.00001 2.31046 R20 2.73599 -0.00009 0.00024 -0.00003 0.00022 2.73621 R21 2.06496 0.00002 0.00003 0.00002 0.00004 2.06500 R22 2.06178 0.00002 -0.00010 0.00002 -0.00008 2.06171 R23 2.05818 -0.00001 -0.00003 -0.00002 -0.00004 2.05814 R24 2.89426 0.00014 -0.00013 -0.00014 -0.00027 2.89400 R25 2.07327 -0.00005 0.00006 -0.00001 0.00006 2.07333 R26 2.70778 0.00011 -0.00059 0.00006 -0.00053 2.70726 R27 2.88547 -0.00007 -0.00033 0.00005 -0.00028 2.88519 R28 2.89387 -0.00007 -0.00002 -0.00006 -0.00008 2.89379 R29 2.07928 -0.00002 -0.00010 0.00005 -0.00005 2.07923 R30 2.72080 -0.00005 0.00000 -0.00017 -0.00017 2.72063 R31 2.64370 0.00006 0.00018 0.00001 0.00019 2.64388 R32 2.92646 -0.00004 0.00048 0.00010 0.00058 2.92704 R33 2.07066 0.00000 0.00000 0.00002 0.00002 2.07069 R34 2.67857 0.00007 -0.00043 0.00004 -0.00039 2.67818 R35 2.95792 0.00008 0.00028 0.00018 0.00046 2.95838 R36 2.06476 -0.00002 -0.00014 0.00002 -0.00012 2.06464 R37 2.67532 0.00004 -0.00014 0.00005 -0.00008 2.67524 R38 2.06110 0.00000 -0.00009 0.00003 -0.00007 2.06103 R39 2.70215 -0.00005 0.00045 0.00010 0.00056 2.70271 R40 1.85092 0.00002 0.00007 0.00000 0.00008 1.85099 R41 1.83676 0.00002 0.00005 0.00000 0.00005 1.83681 R42 2.53407 0.00005 -0.00017 -0.00004 -0.00024 2.53384 R43 2.29579 0.00004 -0.00005 0.00002 -0.00002 2.29577 R44 7.04959 0.00000 0.00171 -0.00013 0.00161 7.05120 R45 2.74703 -0.00004 -0.00043 -0.00012 -0.00054 2.74649 R46 5.78444 -0.00003 0.00651 0.00305 0.00953 5.79396 R47 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0.00013 0.00130 0.00143 2.38751 D106 2.48664 -0.00005 -0.00008 0.00186 0.00178 2.48842 D107 -1.79298 0.00003 0.00004 0.00157 0.00161 -1.79137 D108 0.34326 0.00001 -0.00012 0.00164 0.00152 0.34478 D109 0.44101 -0.00003 -0.00002 0.00186 0.00185 0.44286 D110 2.44459 0.00004 0.00010 0.00157 0.00167 2.44626 D111 -1.70236 0.00002 -0.00006 0.00164 0.00158 -1.70077 D112 1.40448 0.00000 0.00243 -0.00102 0.00141 1.40589 D113 -0.79187 -0.00001 0.00252 -0.00138 0.00114 -0.79073 D114 -2.86102 -0.00002 0.00227 -0.00137 0.00090 -2.86012 D115 2.22288 0.00002 -0.00006 -0.00093 -0.00098 2.22190 D116 -2.03852 0.00005 0.00024 -0.00078 -0.00054 -2.03905 D117 0.09358 0.00001 -0.00001 -0.00102 -0.00103 0.09255 D118 3.01630 -0.00001 -0.00190 0.00090 -0.00100 3.01530 D119 -0.10533 0.00002 -0.00118 -0.00092 -0.00208 -0.10741 D120 2.74832 0.00003 -0.00286 -0.00026 -0.00311 2.74521 D121 1.26717 0.00004 0.00241 0.00227 0.00469 1.27186 D122 1.32097 0.00009 0.00384 0.00326 0.00710 1.32808 D123 -1.30496 -0.00001 -0.00359 -0.00269 -0.00630 -1.31126 D124 -2.78611 0.00000 0.00168 -0.00016 0.00150 -2.78462 D125 -2.73231 0.00005 0.00311 0.00082 0.00391 -2.72840 D126 -3.04973 0.00008 0.00233 0.00222 0.00455 -3.04518 D127 -0.96741 0.00002 0.00247 0.00236 0.00481 -0.96260 D128 1.13871 0.00007 0.00263 0.00223 0.00486 1.14357 D129 -2.67075 -0.00002 0.00304 0.00279 0.00581 -2.66493 D130 -1.11824 -0.00001 0.00589 0.00372 0.00960 -1.10864 D131 -0.91872 -0.00002 0.00685 0.00427 0.01111 -0.90762 D132 -0.73103 0.00003 0.00804 0.00789 0.01594 -0.71509 D133 0.82148 0.00004 0.01090 0.00881 0.01972 0.84120 D134 1.02099 0.00003 0.01185 0.00937 0.02123 1.04222 D135 1.66888 0.00000 0.00272 0.00228 0.00501 1.67389 D136 -3.06180 0.00000 0.00557 0.00321 0.00879 -3.05301 D137 -2.86228 0.00000 0.00653 0.00377 0.01030 -2.85198 D138 3.09698 -0.00006 -0.00006 -0.00060 -0.00066 3.09632 D139 1.03479 -0.00003 -0.00021 -0.00052 -0.00073 1.03407 D140 -1.05948 -0.00001 -0.00012 -0.00054 -0.00066 -1.06014 D141 1.00737 -0.00004 0.00017 -0.00049 -0.00032 1.00704 D142 -1.05482 -0.00001 0.00002 -0.00041 -0.00039 -1.05521 D143 3.13409 0.00001 0.00011 -0.00043 -0.00033 3.13377 D144 -1.06090 -0.00006 0.00005 -0.00068 -0.00064 -1.06154 D145 -3.12308 -0.00003 -0.00010 -0.00060 -0.00071 -3.12379 D146 1.06583 -0.00001 -0.00002 -0.00062 -0.00064 1.06519 D147 1.11388 -0.00004 -0.00086 0.00021 -0.00065 1.11323 D148 -0.96319 -0.00002 -0.00054 0.00035 -0.00020 -0.96338 D149 -3.05629 -0.00002 -0.00035 0.00045 0.00010 -3.05619 D150 -1.57882 -0.00005 0.00163 -0.00180 -0.00017 -1.57898 D151 1.50833 -0.00002 0.00124 -0.00007 0.00118 1.50951 D152 0.76865 0.00006 0.00136 0.00060 0.00196 0.77061 D153 0.52150 -0.00006 0.00163 -0.00182 -0.00019 0.52132 D154 -2.67454 -0.00003 0.00124 -0.00008 0.00115 -2.67338 D155 2.86897 0.00005 0.00135 0.00059 0.00194 2.87091 D156 2.60049 -0.00006 0.00139 -0.00182 -0.00043 2.60006 D157 -0.59555 -0.00003 0.00099 -0.00009 0.00091 -0.59464 D158 -1.33522 0.00005 0.00111 0.00058 0.00169 -1.33353 D159 2.93940 0.00000 -0.00051 -0.00039 -0.00090 2.93850 D160 0.84128 0.00000 -0.00027 -0.00047 -0.00074 0.84053 D161 -1.31326 0.00001 -0.00043 -0.00046 -0.00089 -1.31415 D162 0.92758 0.00000 -0.00041 -0.00039 -0.00080 0.92677 D163 -1.17055 0.00001 -0.00017 -0.00047 -0.00064 -1.17119 D164 2.95810 0.00001 -0.00033 -0.00046 -0.00079 2.95732 D165 -1.18868 0.00001 -0.00025 -0.00063 -0.00089 -1.18957 D166 2.99638 0.00002 -0.00001 -0.00072 -0.00073 2.99565 D167 0.84185 0.00002 -0.00017 -0.00071 -0.00087 0.84097 D168 -1.02898 0.00002 0.00088 0.00013 0.00100 -1.02797 D169 -3.11290 0.00003 0.00070 0.00023 0.00092 -3.11197 D170 1.09319 0.00000 0.00086 0.00024 0.00110 1.09429 D171 -0.67298 0.00000 0.00143 0.00060 0.00203 -0.67096 D172 1.48046 -0.00002 0.00169 0.00031 0.00200 1.48247 D173 -2.80143 -0.00001 0.00117 0.00036 0.00153 -2.79990 D174 -0.94534 0.00000 -0.00001 0.00040 0.00039 -0.94495 D175 1.11022 0.00000 0.00009 0.00046 0.00055 1.11078 D176 -3.07488 0.00003 0.00036 0.00054 0.00090 -3.07398 D177 1.16119 0.00000 -0.00019 0.00052 0.00034 1.16152 D178 -3.06644 0.00000 -0.00009 0.00059 0.00050 -3.06594 D179 -0.96836 0.00002 0.00018 0.00066 0.00085 -0.96751 D180 -3.03121 0.00001 -0.00016 0.00053 0.00037 -3.03084 D181 -0.97565 0.00001 -0.00006 0.00059 0.00053 -0.97512 D182 1.12243 0.00004 0.00021 0.00067 0.00088 1.12331 D183 1.47075 -0.00001 -0.00230 -0.00074 -0.00304 1.46771 D184 -2.73007 -0.00001 -0.00232 -0.00070 -0.00302 -2.73309 D185 -0.66739 0.00000 -0.00242 -0.00073 -0.00315 -0.67053 D186 -1.05857 0.00000 0.00034 -0.00024 0.00010 -1.05847 D187 0.98751 0.00002 0.00042 0.00005 0.00047 0.98798 D188 3.08870 -0.00001 0.00048 0.00005 0.00053 3.08923 D189 -3.11733 0.00000 0.00025 -0.00027 -0.00002 -3.11735 D190 -1.07125 0.00002 0.00034 0.00002 0.00036 -1.07090 D191 1.02994 -0.00001 0.00040 0.00001 0.00041 1.03035 D192 1.08074 0.00002 0.00047 -0.00028 0.00020 1.08094 D193 3.12682 0.00004 0.00056 0.00001 0.00057 3.12739 D194 -1.05518 0.00001 0.00061 0.00001 0.00063 -1.05455 D195 -0.89928 -0.00003 -0.00036 -0.00033 -0.00069 -0.89997 D196 -3.03515 -0.00002 -0.00019 -0.00021 -0.00040 -3.03555 D197 1.18268 0.00000 -0.00002 -0.00025 -0.00027 1.18241 D198 -0.18046 0.00002 -0.00057 0.00123 0.00066 -0.17980 D199 3.01346 -0.00001 -0.00019 -0.00044 -0.00063 3.01282 D200 -2.68844 -0.00001 0.00089 0.00059 0.00148 -2.68696 D201 -1.64869 -0.00003 -0.00326 -0.00202 -0.00528 -1.65396 D202 -1.96924 -0.00004 -0.00288 -0.00196 -0.00484 -1.97408 D203 -2.27825 -0.00002 -0.00321 -0.00212 -0.00533 -2.28358 D204 0.79939 0.00001 -0.00327 -0.00057 -0.00384 0.79555 D205 0.47883 0.00000 -0.00289 -0.00050 -0.00340 0.47543 D206 0.16982 0.00002 -0.00323 -0.00066 -0.00389 0.16594 D207 1.10833 0.00003 0.00194 0.00016 0.00210 1.11042 D208 -3.11218 0.00005 0.00197 0.00025 0.00222 -3.10997 D209 -1.05189 -0.00001 0.00159 0.00018 0.00177 -1.05013 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.041458 0.001800 NO RMS Displacement 0.005188 0.001200 NO Predicted change in Energy=-5.964145D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 02:07:28 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.884310 0.008960 1.545273 2 6 0 -3.441530 -1.360582 -0.312735 3 6 0 -4.503059 -0.593109 -1.120166 4 6 0 -4.565669 0.886185 -0.695419 5 6 0 -4.307570 1.026768 0.786411 6 1 0 -5.465020 -1.062575 -0.869964 7 1 0 -3.766720 1.422089 -1.225047 8 1 0 -4.419817 2.012387 1.229463 9 1 0 -3.455939 -2.422336 -0.563164 10 8 0 -3.696003 -1.280059 1.088904 11 8 0 -2.126933 -0.826354 -0.470449 12 8 0 -4.311129 -0.791174 -2.501380 13 1 0 -3.693433 -0.121174 -2.847884 14 8 0 -5.743877 1.545600 -1.119067 15 1 0 -6.509785 1.103532 -0.716960 16 6 0 -3.389886 0.191118 2.958605 17 8 0 -3.889427 -0.537987 3.944817 18 8 0 -2.491208 0.990433 3.178449 19 6 0 -5.027838 -1.409155 3.740835 20 1 0 -5.773321 -0.930934 3.100783 21 1 0 -4.698816 -2.353003 3.303581 22 1 0 -5.440657 -1.573007 4.735278 23 6 0 -0.330390 -0.204050 -1.838628 24 6 0 0.980191 -0.933761 0.100048 25 6 0 0.971876 -2.254030 -0.675702 26 6 0 -0.491232 -2.608340 -1.040313 27 6 0 -1.292580 -1.352447 -1.521337 28 1 0 0.335344 -0.515632 -2.653164 29 1 0 1.347562 -3.040234 -0.011298 30 1 0 -0.435392 -3.326966 -1.861379 31 1 0 -1.902405 -1.584131 -2.395383 32 1 0 0.350143 -1.071475 0.991506 33 8 0 0.438070 0.146906 -0.681609 34 8 0 2.199425 -0.515304 0.643919 35 8 0 1.729973 -2.176653 -1.870628 36 1 0 2.656519 -2.388031 -1.633444 37 8 0 -1.151916 -3.264195 0.026217 38 1 0 -1.441930 -2.587459 0.660807 39 6 0 -1.111051 1.014137 -2.326108 40 8 0 -0.751679 2.165969 -1.741292 41 8 0 -1.966270 0.931649 -3.185004 42 6 0 -1.354602 3.367615 -2.293415 43 1 0 -0.873750 4.191141 -1.767099 44 1 0 -1.158053 3.422716 -3.365284 45 1 0 -2.433837 3.367358 -2.124560 46 6 0 3.718816 1.338423 0.282111 47 6 0 5.279147 0.438805 1.815058 48 6 0 4.988598 -1.000834 1.337357 49 6 0 4.461390 -0.988118 -0.096944 50 6 0 3.248134 -0.057795 -0.214219 51 1 0 4.551729 1.662941 -0.348795 52 1 0 4.240047 -1.464480 1.988674 53 1 0 5.253185 -0.592494 -0.748849 54 1 0 2.905644 -0.009103 -1.251029 55 1 0 5.459027 0.464883 2.897881 56 8 0 4.150591 1.262831 1.631191 57 8 0 6.372195 0.972683 1.105520 58 1 0 7.012218 0.246247 0.992905 59 8 0 6.195393 -1.771778 1.294392 60 1 0 6.379524 -2.128723 2.177939 61 8 0 4.106023 -2.300332 -0.517483 62 1 0 4.870131 -2.874355 -0.335604 63 6 0 2.579096 2.355112 0.235784 64 8 0 2.402378 3.082611 -0.878309 65 8 0 1.792094 2.492816 1.149702 66 6 0 3.357972 3.112925 -1.957036 67 1 0 3.468777 2.130189 -2.424453 68 1 0 2.941660 3.810487 -2.683577 69 1 0 4.326902 3.484986 -1.613313 70 19 0 -0.698345 1.787418 1.300815 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1414941 0.0577816 0.0560360 Leave Link 202 at Fri Oct 17 02:07:28 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5996.3063585835 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 02:07:28 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= 668 RedAO= T EigKep= 1.11D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 649 653 653 653 653 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 02:07:30 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 02:07:30 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.000249 -0.001094 0.000888 Rot= 1.000000 -0.000107 -0.000036 -0.000073 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81440147195 Leave Link 401 at Fri Oct 17 02:07:42 2014, MaxMem= 1048576000 cpu: 96.9 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99766906319 DIIS: error= 2.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99766906319 IErMin= 1 ErrMin= 2.46D-04 ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-05 BMatP= 4.91D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=1.05D-03 OVMax= 1.30D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.82D-05 CP: 1.00D+00 E= -2771.99775793900 Delta-E= -0.000088875804 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99775793900 IErMin= 2 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 4.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-01 0.105D+01 Coeff: -0.540D-01 0.105D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.67D-06 MaxDP=2.13D-04 DE=-8.89D-05 OVMax= 3.04D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.50D-06 CP: 1.00D+00 1.06D+00 E= -2771.99775779426 Delta-E= 0.000000144733 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99775793900 IErMin= 2 ErrMin= 1.99D-05 ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-01 0.645D+00 0.401D+00 Coeff: -0.467D-01 0.645D+00 0.401D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=1.95D-04 DE= 1.45D-07 OVMax= 2.34D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 1.08D+00 4.77D-01 E= -2771.99775923691 Delta-E= -0.000001442651 Rises=F Damp=F DIIS: error= 8.31D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99775923691 IErMin= 4 ErrMin= 8.31D-06 ErrMax= 8.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.230D+00 0.221D+00 0.567D+00 Coeff: -0.185D-01 0.230D+00 0.221D+00 0.567D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.31D-07 MaxDP=6.12D-05 DE=-1.44D-06 OVMax= 9.36D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.24D-07 CP: 1.00D+00 1.08D+00 4.98D-01 6.99D-01 E= -2771.99775930040 Delta-E= -0.000000063486 Rises=F Damp=F DIIS: error= 3.51D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99775930040 IErMin= 5 ErrMin= 3.51D-06 ErrMax= 3.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-02 0.744D-01 0.977D-01 0.373D+00 0.462D+00 Coeff: -0.658D-02 0.744D-01 0.977D-01 0.373D+00 0.462D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.30D-07 MaxDP=1.94D-05 DE=-6.35D-08 OVMax= 3.32D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 1.08D+00 5.13D-01 7.74D-01 6.05D-01 E= -2771.99775931882 Delta-E= -0.000000018423 Rises=F Damp=F DIIS: error= 7.40D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99775931882 IErMin= 6 ErrMin= 7.40D-07 ErrMax= 7.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 2.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.856D-03 0.625D-02 0.208D-01 0.116D+00 0.231D+00 0.627D+00 Coeff: -0.856D-03 0.625D-02 0.208D-01 0.116D+00 0.231D+00 0.627D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.03D-08 MaxDP=4.50D-06 DE=-1.84D-08 OVMax= 7.90D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.84D-08 CP: 1.00D+00 1.08D+00 5.18D-01 7.84D-01 6.48D-01 CP: 7.07D-01 E= -2771.99775931956 Delta-E= -0.000000000735 Rises=F Damp=F DIIS: error= 2.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99775931956 IErMin= 7 ErrMin= 2.34D-07 ErrMax= 2.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-03-0.626D-02-0.969D-03 0.171D-01 0.666D-01 0.332D+00 Coeff-Com: 0.591D+00 Coeff: 0.354D-03-0.626D-02-0.969D-03 0.171D-01 0.666D-01 0.332D+00 Coeff: 0.591D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=1.29D-06 DE=-7.35D-10 OVMax= 2.08D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 1.08D+00 5.17D-01 7.88D-01 6.60D-01 CP: 7.62D-01 6.93D-01 E= -2771.99775931960 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 5.67D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99775931960 IErMin= 8 ErrMin= 5.67D-08 ErrMax= 5.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-12 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.338D-02-0.168D-02 0.122D-02 0.172D-01 0.121D+00 Coeff-Com: 0.282D+00 0.584D+00 Coeff: 0.219D-03-0.338D-02-0.168D-02 0.122D-02 0.172D-01 0.121D+00 Coeff: 0.282D+00 0.584D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.82D-09 MaxDP=5.32D-07 DE=-4.00D-11 OVMax= 7.13D-07 SCF Done: E(RB3LYP) = -2771.99775932 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0072 KE= 2.752224280659D+03 PE=-1.847145205307D+04 EE= 6.950923654507D+03 Leave Link 502 at Fri Oct 17 02:10:00 2014, MaxMem= 1048576000 cpu: 1094.1 (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 Fri Oct 17 02:10:00 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 17 02:10:00 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 Fri Oct 17 02:10:55 2014, MaxMem= 1048576000 cpu: 437.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.93675354D-01 4.12807011D-01 6.70355699D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037501 -0.000009628 0.000011624 2 6 -0.000107804 0.000030705 -0.000031725 3 6 0.000057154 -0.000048125 0.000012801 4 6 0.000115065 -0.000094073 0.000091604 5 6 0.000003680 -0.000000118 0.000054186 6 1 0.000027986 -0.000040460 -0.000007232 7 1 0.000008681 -0.000001972 -0.000045250 8 1 -0.000003447 0.000031825 -0.000062291 9 1 -0.000000047 -0.000046050 0.000006422 10 8 0.000011666 -0.000121463 -0.000019243 11 8 0.000054896 0.000026396 -0.000011167 12 8 -0.000062971 0.000080021 -0.000030023 13 1 0.000040623 -0.000045219 0.000017311 14 8 -0.000134843 0.000094700 -0.000000970 15 1 0.000020537 -0.000010246 -0.000011227 16 6 -0.000163745 0.000284600 0.000108571 17 8 -0.000186575 -0.000014111 -0.000004417 18 8 0.000076335 -0.000177230 -0.000046472 19 6 0.000173010 0.000020376 -0.000021009 20 1 -0.000012423 0.000020618 0.000004374 21 1 -0.000007734 -0.000029508 -0.000056043 22 1 0.000023059 -0.000029940 -0.000001952 23 6 -0.000023357 0.000068017 -0.000418370 24 6 -0.000003756 0.000053030 -0.000189952 25 6 -0.000198749 -0.000044766 0.000204813 26 6 0.000096076 0.000017432 -0.000048851 27 6 -0.000060186 0.000014590 0.000079035 28 1 0.000001485 -0.000025135 0.000058930 29 1 0.000040461 0.000011113 0.000004893 30 1 0.000017176 -0.000001246 -0.000033396 31 1 -0.000010065 -0.000044771 -0.000000789 32 1 0.000005540 0.000041879 0.000031577 33 8 0.000009504 -0.000083776 0.000342321 34 8 0.000165639 -0.000073719 -0.000115766 35 8 0.000140690 0.000075628 -0.000103961 36 1 -0.000004958 -0.000061265 -0.000015925 37 8 -0.000092676 0.000011903 0.000021386 38 1 0.000055053 -0.000009456 0.000024987 39 6 -0.000037301 0.000046753 0.000259114 40 8 0.000048466 0.000033976 0.000030789 41 8 -0.000003868 -0.000033846 -0.000163015 42 6 0.000025774 0.000032603 0.000013307 43 1 -0.000006378 0.000090517 -0.000135578 44 1 -0.000020218 -0.000040017 -0.000007500 45 1 0.000014471 -0.000019949 0.000089696 46 6 0.000069994 0.000071722 -0.000033725 47 6 0.000050982 0.000072165 -0.000012309 48 6 -0.000057749 -0.000013123 -0.000028016 49 6 0.000003025 0.000033419 0.000007806 50 6 -0.000104851 -0.000039044 0.000104095 51 1 0.000012138 -0.000006284 -0.000004369 52 1 -0.000010159 -0.000013732 0.000008007 53 1 0.000006651 0.000013956 0.000000023 54 1 0.000002165 0.000026299 -0.000027612 55 1 0.000004631 -0.000046415 0.000033389 56 8 0.000008549 0.000025434 0.000041440 57 8 -0.000048989 0.000000427 -0.000035791 58 1 0.000007874 -0.000004491 0.000022232 59 8 0.000043352 0.000009833 0.000048408 60 1 -0.000015254 -0.000008401 -0.000015382 61 8 -0.000033660 -0.000085357 0.000006034 62 1 -0.000011524 0.000031149 -0.000028422 63 6 -0.000295445 0.000023616 0.000163577 64 8 0.000302959 -0.000042594 -0.000135181 65 8 -0.000153018 -0.000054245 -0.000107979 66 6 -0.000063491 -0.000019499 -0.000003275 67 1 -0.000003871 0.000004634 0.000014504 68 1 0.000005969 0.000034248 0.000014927 69 1 0.000012307 0.000012927 0.000008507 70 19 0.000137981 -0.000007236 0.000073497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418370 RMS 0.000082601 Leave Link 716 at Fri Oct 17 02:10:55 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356948 RMS 0.000052231 Search for a local minimum. Step number 32 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .52231D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -8.68D-06 DEPred=-5.96D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 5.63D-02 DXNew= 1.5205D+00 1.6895D-01 Trust test= 1.46D+00 RLast= 5.63D-02 DXMaxT set to 9.04D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 ITU= 0 -1 0 0 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00112 0.00157 0.00293 0.00407 0.00505 Eigenvalues --- 0.00552 0.00683 0.00769 0.00868 0.00905 Eigenvalues --- 0.01132 0.01263 0.01304 0.01375 0.01445 Eigenvalues --- 0.01482 0.01534 0.01547 0.01583 0.01635 Eigenvalues --- 0.01663 0.01761 0.01862 0.01911 0.02049 Eigenvalues --- 0.02110 0.02200 0.02257 0.02286 0.02432 Eigenvalues --- 0.02576 0.02681 0.02924 0.02964 0.03137 Eigenvalues --- 0.03404 0.03446 0.03623 0.03781 0.03926 Eigenvalues --- 0.03994 0.04196 0.04443 0.04541 0.04608 Eigenvalues --- 0.04733 0.04793 0.04896 0.04959 0.05003 Eigenvalues --- 0.05120 0.05162 0.05225 0.05294 0.05383 Eigenvalues --- 0.05536 0.05631 0.05797 0.05902 0.06323 Eigenvalues --- 0.06506 0.06569 0.06611 0.06691 0.06967 Eigenvalues --- 0.07073 0.07179 0.07201 0.07395 0.07406 Eigenvalues --- 0.07803 0.07891 0.07971 0.08685 0.08839 Eigenvalues --- 0.09009 0.09336 0.09588 0.09671 0.10111 Eigenvalues --- 0.10210 0.10249 0.10331 0.10805 0.10849 Eigenvalues --- 0.11067 0.11298 0.12037 0.12853 0.13386 Eigenvalues --- 0.13869 0.14390 0.15019 0.15399 0.15574 Eigenvalues --- 0.15800 0.15924 0.15978 0.15999 0.16003 Eigenvalues --- 0.16005 0.16025 0.16028 0.16042 0.16075 Eigenvalues --- 0.16152 0.16313 0.16548 0.16640 0.16685 Eigenvalues --- 0.17147 0.18239 0.18396 0.18576 0.18750 Eigenvalues --- 0.19119 0.19486 0.19793 0.20371 0.20846 Eigenvalues --- 0.21420 0.21585 0.22588 0.23233 0.23390 Eigenvalues --- 0.24171 0.24614 0.24880 0.25090 0.25191 Eigenvalues --- 0.25881 0.26079 0.26745 0.26848 0.27045 Eigenvalues --- 0.27156 0.27319 0.28009 0.28986 0.29605 Eigenvalues --- 0.30763 0.31346 0.31406 0.31510 0.31643 Eigenvalues --- 0.31734 0.31771 0.31796 0.31815 0.31850 Eigenvalues --- 0.31857 0.31977 0.32060 0.32299 0.33179 Eigenvalues --- 0.33589 0.33822 0.33930 0.33996 0.34062 Eigenvalues --- 0.34078 0.34204 0.34321 0.34403 0.34475 Eigenvalues --- 0.34496 0.35604 0.37076 0.38209 0.38695 Eigenvalues --- 0.39327 0.39659 0.41589 0.41759 0.41972 Eigenvalues --- 0.42270 0.43221 0.43536 0.43716 0.44088 Eigenvalues --- 0.44427 0.44743 0.45107 0.45509 0.45566 Eigenvalues --- 0.46690 0.47328 0.48858 0.50192 0.54506 Eigenvalues --- 0.55622 0.55678 0.56917 0.57546 0.57725 Eigenvalues --- 0.57814 0.58065 0.58222 0.62121 0.65897 Eigenvalues --- 0.81259 0.98104 1.00402 2.19833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.25264255D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.06D-05 SmlDif= 1.00D-05 RMS Error= 0.1628369327D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.30231 0.38785 -0.82225 -0.36582 0.49792 Iteration 1 RMS(Cart)= 0.00436672 RMS(Int)= 0.00001454 Iteration 2 RMS(Cart)= 0.00001599 RMS(Int)= 0.00000819 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000819 ITry= 1 IFail=0 DXMaxC= 3.03D-02 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52895 -0.00001 -0.00020 -0.00001 -0.00021 2.52874 R2 2.60844 0.00011 0.00034 -0.00001 0.00033 2.60877 R3 2.85038 -0.00002 -0.00009 0.00009 0.00000 2.85039 R4 2.90785 -0.00006 -0.00007 0.00002 -0.00004 2.90781 R5 2.06166 0.00004 -0.00005 0.00001 -0.00004 2.06162 R6 2.69631 0.00002 -0.00003 -0.00002 -0.00005 2.69626 R7 2.69804 0.00010 0.00022 0.00001 0.00024 2.69827 R8 2.91082 0.00001 0.00006 -0.00005 0.00001 2.91083 R9 2.07730 -0.00001 -0.00008 0.00002 -0.00005 2.07724 R10 2.66164 0.00000 -0.00005 0.00001 -0.00004 2.66160 R11 2.85480 -0.00003 0.00015 -0.00002 0.00012 2.85493 R12 2.07528 0.00003 -0.00018 0.00001 -0.00018 2.07510 R13 2.67413 0.00014 0.00018 0.00006 0.00024 2.67438 R14 2.05306 0.00001 -0.00003 0.00001 -0.00002 2.05304 R15 2.72362 -0.00001 -0.00013 0.00003 -0.00009 2.72353 R16 1.84237 -0.00001 0.00014 -0.00003 0.00011 1.84249 R17 1.83579 -0.00002 0.00002 -0.00001 0.00001 1.83580 R18 2.50255 -0.00004 -0.00005 0.00001 -0.00004 2.50251 R19 2.31046 -0.00007 -0.00003 -0.00005 -0.00008 2.31038 R20 2.73621 -0.00013 0.00008 -0.00006 0.00002 2.73623 R21 2.06500 0.00001 0.00005 0.00002 0.00008 2.06508 R22 2.06171 0.00004 -0.00006 0.00001 -0.00004 2.06166 R23 2.05814 0.00000 -0.00003 -0.00002 -0.00006 2.05808 R24 2.89400 0.00012 0.00018 -0.00013 0.00005 2.89405 R25 2.07333 -0.00004 -0.00004 0.00001 -0.00003 2.07329 R26 2.70726 0.00020 -0.00021 0.00014 -0.00007 2.70719 R27 2.88519 0.00001 -0.00039 0.00010 -0.00029 2.88490 R28 2.89379 -0.00004 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5.79622 R47 2.05835 0.00000 0.00005 -0.00003 0.00002 2.05837 R48 2.06194 0.00000 -0.00004 0.00000 -0.00004 2.06191 R49 2.06427 0.00000 0.00005 0.00003 0.00008 2.06435 R50 7.52248 0.00005 0.00159 0.00172 0.00329 7.52577 R51 2.93809 0.00005 -0.00037 -0.00011 -0.00047 2.93762 R52 2.06759 0.00001 -0.00017 -0.00003 -0.00020 2.06739 R53 2.68059 0.00003 0.00005 0.00006 0.00011 2.68070 R54 2.88749 0.00004 0.00027 0.00013 0.00040 2.88789 R55 2.91850 0.00004 0.00003 0.00009 0.00012 2.91861 R56 2.07487 0.00003 -0.00001 0.00002 0.00001 2.07488 R57 2.66342 0.00001 0.00019 0.00007 0.00026 2.66368 R58 2.66125 -0.00002 -0.00017 -0.00005 -0.00022 2.66103 R59 2.88784 0.00001 -0.00017 0.00002 -0.00015 2.88769 R60 2.06967 0.00002 -0.00002 0.00001 -0.00001 2.06966 R61 2.70736 0.00002 -0.00023 0.00003 -0.00019 2.70717 R62 2.89766 -0.00005 0.00005 -0.00010 -0.00005 2.89761 R63 2.07736 0.00001 -0.00005 0.00001 -0.00005 2.07731 R64 2.68916 0.00007 -0.00003 0.00007 0.00004 2.68919 R65 2.06547 0.00003 -0.00002 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0.00033 2.57197 D88 1.23310 0.00001 -0.00139 0.00014 -0.00124 1.23185 D89 -2.99766 0.00002 -0.00155 0.00004 -0.00151 -2.99917 D90 -0.99442 -0.00002 -0.00179 0.00007 -0.00171 -0.99613 D91 0.73321 -0.00004 -0.00071 -0.00007 -0.00078 0.73243 D92 2.80344 -0.00003 -0.00026 -0.00021 -0.00047 2.80297 D93 -1.45861 -0.00002 -0.00064 -0.00006 -0.00070 -1.45931 D94 2.77166 -0.00001 -0.00110 0.00013 -0.00097 2.77069 D95 -1.44130 0.00000 -0.00065 -0.00001 -0.00066 -1.44196 D96 0.57984 0.00001 -0.00103 0.00015 -0.00089 0.57895 D97 -1.40178 -0.00002 -0.00145 0.00019 -0.00126 -1.40304 D98 0.66844 -0.00001 -0.00099 0.00005 -0.00094 0.66749 D99 2.68958 0.00000 -0.00137 0.00020 -0.00117 2.68841 D100 1.51307 0.00003 -0.00066 -0.00005 -0.00071 1.51236 D101 -2.67153 0.00004 -0.00053 -0.00001 -0.00054 -2.67207 D102 -0.60458 0.00005 -0.00080 0.00015 -0.00065 -0.60524 D103 -1.75204 -0.00009 0.00054 -0.00021 0.00033 -1.75172 D104 0.25136 0.00004 0.00068 -0.00010 0.00058 0.25194 D105 2.38751 0.00000 0.00057 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-0.00096 -0.00185 -0.00285 -1.31411 D124 -2.78462 -0.00002 0.00119 0.00060 0.00175 -2.78286 D125 -2.72840 0.00002 0.00209 0.00108 0.00314 -2.72526 D126 -3.04518 0.00008 0.00514 0.00247 0.00761 -3.03757 D127 -0.96260 0.00001 0.00530 0.00261 0.00790 -0.95470 D128 1.14357 0.00006 0.00542 0.00248 0.00790 1.15147 D129 -2.66493 0.00000 0.00367 0.00309 0.00675 -2.65818 D130 -1.10864 -0.00002 0.00483 0.00435 0.00918 -1.09947 D131 -0.90762 -0.00002 0.00527 0.00409 0.00934 -0.89828 D132 -0.71509 0.00005 0.00885 0.00898 0.01783 -0.69726 D133 0.84120 0.00003 0.01001 0.01024 0.02025 0.86145 D134 1.04222 0.00003 0.01045 0.00997 0.02042 1.06265 D135 1.67389 0.00000 0.00361 0.00254 0.00615 1.68004 D136 -3.05301 -0.00001 0.00477 0.00380 0.00858 -3.04443 D137 -2.85198 -0.00002 0.00521 0.00354 0.00875 -2.84324 D138 3.09632 -0.00005 0.00015 -0.00211 -0.00196 3.09436 D139 1.03407 -0.00001 -0.00004 -0.00158 -0.00162 1.03245 D140 -1.06014 0.00000 0.00004 -0.00156 -0.00152 -1.06166 D141 1.00704 -0.00005 0.00037 -0.00175 -0.00139 1.00565 D142 -1.05521 0.00000 0.00018 -0.00123 -0.00105 -1.05626 D143 3.13377 0.00000 0.00026 -0.00121 -0.00095 3.13282 D144 -1.06154 -0.00008 0.00018 -0.00211 -0.00192 -1.06346 D145 -3.12379 -0.00003 0.00000 -0.00158 -0.00158 -3.12537 D146 1.06519 -0.00003 0.00007 -0.00156 -0.00148 1.06371 D147 1.11323 -0.00002 -0.00079 0.00040 -0.00040 1.11284 D148 -0.96338 -0.00001 -0.00053 0.00081 0.00028 -0.96310 D149 -3.05619 -0.00001 -0.00036 0.00088 0.00052 -3.05567 D150 -1.57898 -0.00005 -0.00077 0.00003 -0.00074 -1.57972 D151 1.50951 -0.00003 -0.00044 -0.00136 -0.00180 1.50771 D152 0.77061 0.00008 0.00072 0.00211 0.00283 0.77344 D153 0.52132 -0.00006 -0.00087 0.00003 -0.00085 0.52047 D154 -2.67338 -0.00005 -0.00054 -0.00137 -0.00191 -2.67529 D155 2.87091 0.00007 0.00062 0.00210 0.00272 2.87363 D156 2.60006 -0.00005 -0.00117 0.00001 -0.00116 2.59889 D157 -0.59464 -0.00003 -0.00084 -0.00139 -0.00222 -0.59686 D158 -1.33353 0.00008 0.00032 0.00208 0.00240 -1.33113 D159 2.93850 0.00001 -0.00025 -0.00031 -0.00056 2.93794 D160 0.84053 0.00000 -0.00008 -0.00027 -0.00035 0.84018 D161 -1.31415 0.00002 -0.00005 -0.00031 -0.00036 -1.31451 D162 0.92677 0.00001 -0.00018 -0.00047 -0.00065 0.92612 D163 -1.17119 0.00000 -0.00002 -0.00042 -0.00044 -1.17163 D164 2.95732 0.00002 0.00001 -0.00047 -0.00045 2.95686 D165 -1.18957 0.00002 0.00015 -0.00055 -0.00041 -1.18998 D166 2.99565 0.00001 0.00031 -0.00051 -0.00020 2.99546 D167 0.84097 0.00003 0.00034 -0.00055 -0.00021 0.84076 D168 -1.02797 0.00000 0.00067 0.00047 0.00114 -1.02683 D169 -3.11197 0.00003 0.00063 0.00042 0.00105 -3.11093 D170 1.09429 -0.00001 0.00059 0.00045 0.00104 1.09533 D171 -0.67096 0.00000 0.00068 0.00033 0.00101 -0.66994 D172 1.48247 -0.00003 0.00087 0.00011 0.00098 1.48345 D173 -2.79990 0.00000 0.00048 0.00022 0.00070 -2.79920 D174 -0.94495 -0.00001 0.00024 -0.00033 -0.00009 -0.94504 D175 1.11078 -0.00001 0.00045 -0.00045 0.00001 1.11078 D176 -3.07398 0.00000 0.00070 -0.00036 0.00035 -3.07363 D177 1.16152 0.00001 0.00020 -0.00036 -0.00016 1.16136 D178 -3.06594 0.00000 0.00041 -0.00048 -0.00007 -3.06601 D179 -0.96751 0.00001 0.00066 -0.00039 0.00028 -0.96724 D180 -3.03084 0.00001 0.00018 -0.00030 -0.00013 -3.03096 D181 -0.97512 0.00000 0.00039 -0.00042 -0.00003 -0.97515 D182 1.12331 0.00002 0.00064 -0.00033 0.00031 1.12363 D183 1.46771 0.00001 -0.00164 -0.00032 -0.00195 1.46576 D184 -2.73309 0.00001 -0.00152 -0.00033 -0.00185 -2.73494 D185 -0.67053 0.00002 -0.00164 -0.00032 -0.00197 -0.67250 D186 -1.05847 -0.00002 -0.00026 0.00127 0.00101 -1.05745 D187 0.98798 0.00001 -0.00007 0.00113 0.00105 0.98904 D188 3.08923 -0.00001 -0.00007 0.00101 0.00094 3.09017 D189 -3.11735 -0.00001 -0.00048 0.00140 0.00092 -3.11643 D190 -1.07090 0.00002 -0.00030 0.00125 0.00096 -1.06994 D191 1.03035 -0.00001 -0.00029 0.00113 0.00084 1.03119 D192 1.08094 -0.00001 -0.00036 0.00133 0.00098 1.08191 D193 3.12739 0.00002 -0.00017 0.00119 0.00102 3.12841 D194 -1.05455 0.00000 -0.00017 0.00107 0.00090 -1.05365 D195 -0.89997 -0.00002 -0.00095 -0.00067 -0.00163 -0.90159 D196 -3.03555 -0.00002 -0.00065 -0.00047 -0.00111 -3.03666 D197 1.18241 -0.00001 -0.00060 -0.00056 -0.00116 1.18125 D198 -0.17980 0.00002 0.00024 0.00028 0.00052 -0.17928 D199 3.01282 0.00000 -0.00008 0.00161 0.00153 3.01436 D200 -2.68696 -0.00002 0.00037 0.00001 0.00037 -2.68658 D201 -1.65396 0.00001 -0.00202 -0.00180 -0.00381 -1.65778 D202 -1.97408 0.00000 -0.00193 -0.00173 -0.00368 -1.97777 D203 -2.28358 0.00002 -0.00209 -0.00190 -0.00398 -2.28756 D204 0.79555 -0.00003 -0.00084 -0.00070 -0.00154 0.79401 D205 0.47543 -0.00004 -0.00076 -0.00063 -0.00141 0.47402 D206 0.16594 -0.00002 -0.00092 -0.00080 -0.00171 0.16423 D207 1.11042 0.00001 0.00281 -0.00029 0.00252 1.11294 D208 -3.10997 0.00003 0.00299 -0.00033 0.00267 -3.10730 D209 -1.05013 0.00001 0.00243 -0.00033 0.00211 -1.04802 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.030251 0.001800 NO RMS Displacement 0.004371 0.001200 NO Predicted change in Energy=-5.451487D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 02:10:55 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.886436 0.007052 1.547138 2 6 0 -3.440999 -1.361985 -0.311400 3 6 0 -4.502819 -0.595293 -1.119149 4 6 0 -4.567736 0.883663 -0.693554 5 6 0 -4.310465 1.024528 0.788461 6 1 0 -5.464247 -1.066321 -0.869961 7 1 0 -3.769858 1.421041 -1.223110 8 1 0 -4.424731 2.010029 1.231236 9 1 0 -3.454172 -2.423832 -0.561403 10 8 0 -3.696302 -1.281640 1.090071 11 8 0 -2.126351 -0.827219 -0.467991 12 8 0 -4.310521 -0.791470 -2.500561 13 1 0 -3.692279 -0.121288 -2.845901 14 8 0 -5.747192 1.541357 -1.116833 15 1 0 -6.512381 1.096755 -0.716138 16 6 0 -3.393236 0.187518 2.961117 17 8 0 -3.898172 -0.538014 3.947185 18 8 0 -2.491015 0.982500 3.181915 19 6 0 -5.037232 -1.407701 3.740443 20 1 0 -5.784913 -0.924128 3.106941 21 1 0 -4.710222 -2.348266 3.294745 22 1 0 -5.446342 -1.578993 4.735132 23 6 0 -0.330742 -0.202964 -1.837214 24 6 0 0.981265 -0.934391 0.099928 25 6 0 0.972589 -2.254095 -0.676615 26 6 0 -0.490805 -2.607983 -1.041200 27 6 0 -1.292796 -1.351614 -1.520291 28 1 0 0.334674 -0.514018 -2.652189 29 1 0 1.348323 -3.040629 -0.012618 30 1 0 -0.435036 -3.325687 -1.863020 31 1 0 -1.903236 -1.582716 -2.394020 32 1 0 0.351960 -1.073264 0.991720 33 8 0 0.438286 0.146742 -0.680239 34 8 0 2.200465 -0.515116 0.643589 35 8 0 1.730333 -2.176767 -1.871712 36 1 0 2.656947 -2.387979 -1.634558 37 8 0 -1.151317 -3.265235 0.024562 38 1 0 -1.439437 -2.589553 0.661153 39 6 0 -1.110668 1.016243 -2.322842 40 8 0 -0.747735 2.167253 -1.738635 41 8 0 -1.967137 0.935651 -3.180680 42 6 0 -1.346944 3.370569 -2.290687 43 1 0 -0.857742 4.193028 -1.770411 44 1 0 -1.157544 3.420995 -3.364053 45 1 0 -2.425008 3.377438 -2.114369 46 6 0 3.719119 1.338817 0.279254 47 6 0 5.277980 0.440523 1.814509 48 6 0 4.988242 -0.999502 1.337281 49 6 0 4.462190 -0.987711 -0.097371 50 6 0 3.248722 -0.057806 -0.215422 51 1 0 4.552820 1.661692 -0.351271 52 1 0 4.239165 -1.463002 1.988087 53 1 0 5.254234 -0.592217 -0.749011 54 1 0 2.906147 -0.010242 -1.252243 55 1 0 5.456421 0.467199 2.897561 56 8 0 4.149868 1.264982 1.628820 57 8 0 6.371692 0.973970 1.105896 58 1 0 7.011498 0.247290 0.993654 59 8 0 6.195235 -1.770034 1.295945 60 1 0 6.379575 -2.124990 2.180270 61 8 0 4.106995 -2.300027 -0.517807 62 1 0 4.871283 -2.873997 -0.336582 63 6 0 2.580284 2.356698 0.230340 64 8 0 2.405643 3.083802 -0.884682 65 8 0 1.791484 2.495079 1.142398 66 6 0 3.362079 3.112540 -1.962774 67 1 0 3.470003 2.129858 -2.431037 68 1 0 2.948326 3.812335 -2.688653 69 1 0 4.331963 3.481622 -1.618645 70 19 0 -0.697644 1.784675 1.304226 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1414832 0.0577591 0.0560019 Leave Link 202 at Fri Oct 17 02:10:55 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5995.5919410313 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 02:10:55 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= 668 RedAO= T EigKep= 1.11D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 653 653 653 653 653 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 02:10:57 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 02:10:57 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.000165 -0.000376 0.000491 Rot= 1.000000 -0.000049 -0.000047 -0.000062 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81452512775 Leave Link 401 at Fri Oct 17 02:11:09 2014, MaxMem= 1048576000 cpu: 96.6 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99766889441 DIIS: error= 3.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99766889441 IErMin= 1 ErrMin= 3.11D-04 ErrMax= 3.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-05 BMatP= 5.09D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=1.48D-03 OVMax= 1.62D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.81D-05 CP: 1.00D+00 E= -2771.99776584863 Delta-E= -0.000096954222 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99776584863 IErMin= 2 ErrMin= 2.81D-05 ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-07 BMatP= 5.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.717D-01 0.107D+01 Coeff: -0.717D-01 0.107D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=1.65D-04 DE=-9.70D-05 OVMax= 2.73D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.62D-06 CP: 1.00D+00 1.08D+00 E= -2771.99776643457 Delta-E= -0.000000585942 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.99776643457 IErMin= 3 ErrMin= 1.80D-05 ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-07 BMatP= 7.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-01 0.603D+00 0.444D+00 Coeff: -0.474D-01 0.603D+00 0.444D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=1.36D-04 DE=-5.86D-07 OVMax= 1.84D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.53D-07 CP: 1.00D+00 1.09D+00 5.06D-01 E= -2771.99776704860 Delta-E= -0.000000614031 Rises=F Damp=F DIIS: error= 8.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99776704860 IErMin= 4 ErrMin= 8.90D-06 ErrMax= 8.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 7.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-01 0.188D+00 0.271D+00 0.557D+00 Coeff: -0.161D-01 0.188D+00 0.271D+00 0.557D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.74D-07 MaxDP=4.81D-05 DE=-6.14D-07 OVMax= 7.40D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.33D-07 CP: 1.00D+00 1.09D+00 5.72D-01 7.02D-01 E= -2771.99776712095 Delta-E= -0.000000072350 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99776712095 IErMin= 5 ErrMin= 2.55D-06 ErrMax= 2.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-02 0.592D-01 0.126D+00 0.338D+00 0.482D+00 Coeff: -0.549D-02 0.592D-01 0.126D+00 0.338D+00 0.482D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=1.49D-05 DE=-7.24D-08 OVMax= 2.11D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.09D+00 5.86D-01 7.52D-01 6.64D-01 E= -2771.99776712985 Delta-E= -0.000000008891 Rises=F Damp=F DIIS: error= 7.01D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99776712985 IErMin= 6 ErrMin= 7.01D-07 ErrMax= 7.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-03 0.117D-02 0.271D-01 0.100D+00 0.268D+00 0.604D+00 Coeff: -0.416D-03 0.117D-02 0.271D-01 0.100D+00 0.268D+00 0.604D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.85D-08 MaxDP=4.81D-06 DE=-8.89D-09 OVMax= 7.62D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.68D-08 CP: 1.00D+00 1.09D+00 5.92D-01 7.63D-01 6.85D-01 CP: 5.98D-01 E= -2771.99776713032 Delta-E= -0.000000000477 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99776713032 IErMin= 7 ErrMin= 2.29D-07 ErrMax= 2.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-03-0.627D-02 0.223D-02 0.227D-01 0.106D+00 0.360D+00 Coeff-Com: 0.515D+00 Coeff: 0.367D-03-0.627D-02 0.223D-02 0.227D-01 0.106D+00 0.360D+00 Coeff: 0.515D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=2.32D-06 DE=-4.77D-10 OVMax= 3.40D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 1.00D+00 1.09D+00 5.91D-01 7.63D-01 7.05D-01 CP: 6.87D-01 5.86D-01 E= -2771.99776713074 Delta-E= -0.000000000418 Rises=F Damp=F DIIS: error= 7.78D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99776713074 IErMin= 8 ErrMin= 7.78D-08 ErrMax= 7.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-03-0.384D-02-0.128D-02 0.383D-02 0.373D-01 0.159D+00 Coeff-Com: 0.307D+00 0.498D+00 Coeff: 0.255D-03-0.384D-02-0.128D-02 0.383D-02 0.373D-01 0.159D+00 Coeff: 0.307D+00 0.498D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.22D-09 MaxDP=8.53D-07 DE=-4.18D-10 OVMax= 1.26D-06 SCF Done: E(RB3LYP) = -2771.99776713 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0072 KE= 2.752223183852D+03 PE=-1.847003073423D+04 EE= 6.950217842218D+03 Leave Link 502 at Fri Oct 17 02:13:26 2014, MaxMem= 1048576000 cpu: 1090.6 (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 Fri Oct 17 02:13:26 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 02:13:26 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 Fri Oct 17 02:14:21 2014, MaxMem= 1048576000 cpu: 437.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.97774940D-01 4.11308345D-01 6.74739775D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044438 -0.000207926 -0.000041537 2 6 -0.000039091 0.000053144 0.000088175 3 6 0.000036857 0.000026763 -0.000005822 4 6 0.000001733 -0.000035805 0.000132047 5 6 0.000016071 0.000012927 -0.000003100 6 1 0.000017126 -0.000040954 0.000020726 7 1 0.000055161 0.000037160 -0.000061408 8 1 0.000010715 0.000028365 -0.000030772 9 1 -0.000038740 -0.000049246 -0.000038112 10 8 -0.000016053 -0.000085485 0.000013162 11 8 0.000006693 0.000081002 -0.000103244 12 8 0.000020551 0.000038283 -0.000052668 13 1 0.000005419 -0.000054355 0.000037188 14 8 -0.000101905 0.000050467 -0.000020929 15 1 0.000027327 0.000002129 -0.000003411 16 6 -0.000159074 0.000340039 0.000125292 17 8 -0.000146055 -0.000095862 -0.000003377 18 8 0.000117182 -0.000091910 -0.000097389 19 6 0.000141165 0.000079601 -0.000014257 20 1 -0.000003298 0.000011012 -0.000006292 21 1 -0.000000308 -0.000042369 -0.000051559 22 1 0.000009544 -0.000029232 -0.000004155 23 6 -0.000053503 -0.000035731 -0.000282487 24 6 0.000011495 0.000162796 -0.000106545 25 6 -0.000214294 -0.000098056 0.000201659 26 6 0.000089272 0.000046409 0.000015619 27 6 0.000057311 -0.000010172 0.000077318 28 1 -0.000001984 -0.000023235 0.000017104 29 1 0.000017402 -0.000006383 0.000003215 30 1 0.000011422 -0.000001773 -0.000060812 31 1 -0.000019781 -0.000040414 -0.000019513 32 1 -0.000018165 0.000050190 0.000044067 33 8 0.000004663 -0.000072455 0.000332986 34 8 0.000130117 -0.000149448 -0.000246097 35 8 0.000202319 0.000115239 -0.000105414 36 1 -0.000015777 -0.000047584 -0.000036613 37 8 -0.000051397 -0.000019471 0.000049132 38 1 0.000040393 -0.000008342 -0.000003469 39 6 0.000019197 0.000147957 0.000160489 40 8 0.000079292 -0.000021051 0.000034791 41 8 -0.000061752 -0.000072893 -0.000134055 42 6 -0.000049666 0.000101306 0.000003402 43 1 0.000002318 0.000058676 -0.000113523 44 1 -0.000019703 -0.000045044 -0.000012106 45 1 0.000012885 -0.000033587 0.000075137 46 6 0.000089551 0.000223336 -0.000000872 47 6 -0.000014519 0.000149227 -0.000031172 48 6 -0.000110976 -0.000013593 0.000011145 49 6 -0.000032324 0.000026034 -0.000023731 50 6 -0.000153387 -0.000057711 0.000128291 51 1 0.000052724 0.000045924 -0.000067159 52 1 -0.000002952 -0.000018088 0.000019138 53 1 0.000015153 0.000015829 -0.000006040 54 1 -0.000026007 0.000015649 -0.000027890 55 1 0.000023217 -0.000042611 0.000031977 56 8 -0.000014755 -0.000069823 0.000056864 57 8 0.000027475 0.000008138 -0.000042842 58 1 0.000020375 -0.000006682 0.000022324 59 8 0.000093855 0.000005239 0.000051663 60 1 -0.000027507 -0.000017595 -0.000029359 61 8 -0.000035886 -0.000092198 0.000005381 62 1 -0.000014447 0.000037839 -0.000010097 63 6 -0.000327526 -0.000084625 -0.000180515 64 8 0.000404652 -0.000100970 0.000014691 65 8 -0.000234482 0.000002366 0.000105254 66 6 -0.000094451 -0.000018922 0.000033430 67 1 0.000019951 0.000023806 0.000004866 68 1 -0.000023323 -0.000010818 -0.000005183 69 1 0.000033481 -0.000017581 0.000071361 70 19 0.000154585 -0.000026851 0.000095633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404652 RMS 0.000089789 Leave Link 716 at Fri Oct 17 02:14:21 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 0.000318493 RMS 0.000056060 Search for a local minimum. Step number 33 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .56060D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -7.81D-06 DEPred=-5.45D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-02 DXNew= 1.5205D+00 1.6760D-01 Trust test= 1.43D+00 RLast= 5.59D-02 DXMaxT set to 9.04D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 1 0 -1 0 0 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00095 0.00142 0.00280 0.00388 0.00507 Eigenvalues --- 0.00544 0.00709 0.00768 0.00834 0.00890 Eigenvalues --- 0.01150 0.01254 0.01276 0.01372 0.01422 Eigenvalues --- 0.01473 0.01533 0.01556 0.01574 0.01625 Eigenvalues --- 0.01666 0.01754 0.01865 0.01941 0.02036 Eigenvalues --- 0.02125 0.02257 0.02264 0.02284 0.02448 Eigenvalues --- 0.02581 0.02715 0.02922 0.02962 0.03132 Eigenvalues --- 0.03409 0.03453 0.03627 0.03773 0.03924 Eigenvalues --- 0.04042 0.04201 0.04453 0.04525 0.04612 Eigenvalues --- 0.04735 0.04770 0.04890 0.04995 0.05008 Eigenvalues --- 0.05132 0.05161 0.05208 0.05290 0.05354 Eigenvalues --- 0.05556 0.05626 0.05796 0.05920 0.06303 Eigenvalues --- 0.06535 0.06588 0.06619 0.06647 0.06964 Eigenvalues --- 0.07060 0.07105 0.07230 0.07361 0.07400 Eigenvalues --- 0.07715 0.07846 0.07904 0.08611 0.08829 Eigenvalues --- 0.08994 0.09329 0.09547 0.09703 0.10117 Eigenvalues --- 0.10211 0.10282 0.10335 0.10807 0.10848 Eigenvalues --- 0.11096 0.11327 0.12078 0.12924 0.13366 Eigenvalues --- 0.13810 0.14139 0.15020 0.15376 0.15571 Eigenvalues --- 0.15830 0.15915 0.15979 0.15999 0.16003 Eigenvalues --- 0.16004 0.16024 0.16028 0.16041 0.16076 Eigenvalues --- 0.16175 0.16337 0.16569 0.16665 0.16764 Eigenvalues --- 0.17179 0.18250 0.18470 0.18585 0.18775 Eigenvalues --- 0.19117 0.19500 0.19861 0.20391 0.20798 Eigenvalues --- 0.21135 0.21616 0.22621 0.23177 0.23346 Eigenvalues --- 0.24093 0.24596 0.24898 0.25020 0.25332 Eigenvalues --- 0.25928 0.26045 0.26733 0.26842 0.27088 Eigenvalues --- 0.27150 0.27339 0.28028 0.29039 0.29672 Eigenvalues --- 0.30769 0.31339 0.31407 0.31498 0.31629 Eigenvalues --- 0.31730 0.31782 0.31798 0.31816 0.31849 Eigenvalues --- 0.31856 0.31971 0.32059 0.32277 0.33256 Eigenvalues --- 0.33607 0.33805 0.33924 0.34005 0.34062 Eigenvalues --- 0.34089 0.34206 0.34350 0.34403 0.34464 Eigenvalues --- 0.34494 0.35377 0.37003 0.38041 0.38648 Eigenvalues --- 0.39649 0.39965 0.41667 0.41749 0.42003 Eigenvalues --- 0.42297 0.43282 0.43545 0.43707 0.43967 Eigenvalues --- 0.44449 0.44687 0.45135 0.45453 0.45561 Eigenvalues --- 0.46237 0.47399 0.48013 0.50372 0.54582 Eigenvalues --- 0.55675 0.55896 0.56934 0.57546 0.57734 Eigenvalues --- 0.57828 0.58070 0.58223 0.64282 0.69228 Eigenvalues --- 0.83470 0.98120 1.00626 2.31611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.32123606D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.20D-06 SmlDif= 1.00D-05 RMS Error= 0.1577989380D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.40126 0.23027 -1.03243 0.00147 0.39942 Iteration 1 RMS(Cart)= 0.00412320 RMS(Int)= 0.00001452 Iteration 2 RMS(Cart)= 0.00001604 RMS(Int)= 0.00000713 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000713 ITry= 1 IFail=0 DXMaxC= 2.46D-02 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52874 0.00002 -0.00022 0.00004 -0.00018 2.52856 R2 2.60877 0.00004 0.00037 -0.00004 0.00033 2.60911 R3 2.85039 -0.00002 0.00001 0.00009 0.00011 2.85049 R4 2.90781 -0.00004 -0.00012 0.00006 -0.00007 2.90774 R5 2.06162 0.00006 -0.00003 0.00005 0.00002 2.06163 R6 2.69626 -0.00001 0.00004 -0.00006 -0.00002 2.69624 R7 2.69827 0.00001 0.00022 0.00002 0.00024 2.69851 R8 2.91083 0.00001 0.00003 0.00002 0.00005 2.91088 R9 2.07724 0.00001 -0.00006 0.00001 -0.00004 2.07720 R10 2.66160 0.00002 0.00002 0.00001 0.00003 2.66164 R11 2.85493 -0.00009 -0.00001 -0.00002 -0.00002 2.85490 R12 2.07510 0.00009 -0.00012 0.00007 -0.00005 2.07505 R13 2.67438 0.00009 0.00034 0.00004 0.00038 2.67475 R14 2.05304 0.00001 -0.00002 0.00001 -0.00001 2.05303 R15 2.72353 -0.00005 -0.00011 0.00003 -0.00008 2.72344 R16 1.84249 -0.00005 0.00006 0.00000 0.00006 1.84254 R17 1.83580 -0.00002 0.00001 -0.00001 0.00000 1.83580 R18 2.50251 -0.00002 -0.00003 -0.00001 -0.00004 2.50247 R19 2.31038 0.00001 -0.00008 0.00001 -0.00007 2.31031 R20 2.73623 -0.00013 -0.00008 -0.00005 -0.00013 2.73610 R21 2.06508 0.00001 0.00007 0.00003 0.00010 2.06518 R22 2.06166 0.00005 -0.00001 0.00003 0.00002 2.06168 R23 2.05808 0.00000 -0.00004 -0.00002 -0.00006 2.05802 R24 2.89405 -0.00005 0.00023 -0.00021 0.00002 2.89407 R25 2.07329 -0.00001 -0.00011 0.00003 -0.00008 2.07322 R26 2.70719 0.00016 0.00020 0.00012 0.00033 2.70752 R27 2.88490 0.00002 -0.00024 -0.00009 -0.00033 2.88457 R28 2.89363 0.00000 -0.00021 0.00008 -0.00013 2.89350 R29 2.07922 0.00004 -0.00001 0.00005 0.00004 2.07925 R30 2.72038 -0.00013 -0.00017 -0.00018 -0.00035 2.72003 R31 2.64413 -0.00012 0.00025 -0.00014 0.00012 2.64425 R32 2.92736 -0.00006 0.00004 -0.00005 -0.00001 2.92735 R33 2.07070 0.00001 0.00001 0.00000 0.00000 2.07070 R34 2.67809 0.00022 0.00007 0.00030 0.00036 2.67846 R35 2.95860 0.00001 0.00024 -0.00007 0.00017 2.95877 R36 2.06456 0.00005 -0.00006 0.00002 -0.00003 2.06453 R37 2.67522 0.00006 0.00006 -0.00002 0.00004 2.67526 R38 2.06097 0.00003 -0.00003 -0.00001 -0.00004 2.06093 R39 2.70295 -0.00018 0.00002 -0.00019 -0.00017 2.70278 R40 1.85103 -0.00001 0.00001 0.00002 0.00003 1.85106 R41 1.83684 -0.00002 0.00002 -0.00001 0.00001 1.83684 R42 2.53381 0.00001 0.00014 -0.00018 -0.00005 2.53376 R43 2.29578 0.00014 0.00001 0.00007 0.00008 2.29586 R44 7.04964 0.00002 -0.00253 -0.00014 -0.00263 7.04701 R45 2.74615 0.00004 -0.00013 0.00004 -0.00008 2.74607 R46 5.79622 0.00000 -0.00465 0.00550 0.00084 5.79705 R47 2.05837 -0.00001 0.00003 -0.00004 -0.00001 2.05836 R48 2.06191 0.00001 -0.00004 0.00000 -0.00004 2.06186 R49 2.06435 0.00000 0.00005 0.00002 0.00007 2.06442 R50 7.52577 0.00006 -0.00278 0.00552 0.00272 7.52850 R51 2.93762 0.00010 -0.00021 0.00008 -0.00013 2.93749 R52 2.06739 0.00009 -0.00014 0.00004 -0.00010 2.06728 R53 2.68070 0.00003 0.00012 0.00000 0.00012 2.68082 R54 2.88789 -0.00005 0.00020 -0.00013 0.00007 2.88797 R55 2.91861 0.00007 0.00010 0.00012 0.00022 2.91883 R56 2.07488 0.00003 0.00003 0.00001 0.00004 2.07492 R57 2.66368 -0.00002 0.00020 -0.00009 0.00011 2.66379 R58 2.66103 0.00005 -0.00014 0.00004 -0.00010 2.66092 R59 2.88769 0.00004 -0.00008 0.00009 0.00002 2.88771 R60 2.06966 0.00002 0.00000 -0.00002 -0.00002 2.06964 R61 2.70717 0.00006 -0.00013 0.00009 -0.00004 2.70713 R62 2.89761 -0.00006 0.00006 -0.00004 0.00002 2.89763 R63 2.07731 0.00002 -0.00004 0.00001 -0.00003 2.07728 R64 2.68919 0.00007 0.00008 0.00004 0.00012 2.68932 R65 2.06544 0.00004 0.00004 -0.00001 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0.00025 -0.00080 1.23105 D89 -2.99917 0.00005 -0.00114 0.00016 -0.00097 -3.00014 D90 -0.99613 0.00004 -0.00131 -0.00013 -0.00143 -0.99756 D91 0.73243 0.00001 -0.00081 -0.00011 -0.00092 0.73151 D92 2.80297 -0.00001 -0.00068 -0.00002 -0.00070 2.80226 D93 -1.45931 0.00000 -0.00095 -0.00002 -0.00097 -1.46028 D94 2.77069 0.00002 -0.00078 0.00000 -0.00078 2.76991 D95 -1.44196 -0.00001 -0.00065 0.00009 -0.00056 -1.44252 D96 0.57895 0.00000 -0.00092 0.00009 -0.00083 0.57812 D97 -1.40304 0.00004 -0.00086 -0.00018 -0.00104 -1.40408 D98 0.66749 0.00002 -0.00073 -0.00009 -0.00082 0.66667 D99 2.68841 0.00003 -0.00100 -0.00009 -0.00109 2.68732 D100 1.51236 0.00004 0.00076 0.00040 0.00116 1.51352 D101 -2.67207 0.00001 0.00086 0.00057 0.00143 -2.67065 D102 -0.60524 0.00005 0.00103 0.00044 0.00147 -0.60377 D103 -1.75172 0.00008 0.00116 -0.00025 0.00091 -1.75081 D104 0.25194 -0.00001 0.00107 -0.00029 0.00077 0.25271 D105 2.38804 0.00002 0.00095 -0.00007 0.00088 2.38892 D106 2.48867 0.00007 0.00128 -0.00041 0.00087 2.48955 D107 -1.79086 -0.00002 0.00119 -0.00046 0.00074 -1.79012 D108 0.34525 0.00001 0.00108 -0.00023 0.00084 0.34609 D109 0.44339 0.00005 0.00146 -0.00023 0.00122 0.44461 D110 2.44704 -0.00004 0.00136 -0.00028 0.00109 2.44813 D111 -1.70004 -0.00001 0.00125 -0.00006 0.00119 -1.69885 D112 1.40369 -0.00003 -0.00314 0.00021 -0.00294 1.40076 D113 -0.79318 -0.00002 -0.00331 0.00008 -0.00324 -0.79642 D114 -2.86255 -0.00001 -0.00341 0.00026 -0.00315 -2.86570 D115 2.22182 0.00000 0.00072 -0.00140 -0.00066 2.22116 D116 -2.03924 0.00001 0.00060 -0.00123 -0.00062 -2.03985 D117 0.09224 0.00000 0.00068 -0.00144 -0.00075 0.09149 D118 3.01275 0.00004 -0.00055 0.00008 -0.00049 3.01226 D119 -0.10850 0.00006 -0.00120 0.00089 -0.00029 -0.10880 D120 2.74242 0.00003 0.00065 -0.00136 -0.00071 2.74171 D121 1.27367 -0.00005 0.00036 0.00118 0.00156 1.27522 D122 1.33127 0.00001 0.00080 0.00227 0.00309 1.33436 D123 -1.31411 0.00001 0.00093 -0.00295 -0.00205 -1.31616 D124 -2.78286 -0.00007 0.00064 -0.00041 0.00021 -2.78265 D125 -2.72526 -0.00001 0.00108 0.00068 0.00174 -2.72351 D126 -3.03757 0.00005 0.00726 0.00154 0.00879 -3.02877 D127 -0.95470 -0.00002 0.00746 0.00165 0.00912 -0.94558 D128 1.15147 0.00004 0.00745 0.00154 0.00899 1.16046 D129 -2.65818 0.00002 0.00456 0.00289 0.00745 -2.65074 D130 -1.09947 -0.00003 0.00432 0.00394 0.00826 -1.09121 D131 -0.89828 0.00000 0.00419 0.00438 0.00856 -0.88972 D132 -0.69726 0.00006 0.01097 0.00931 0.02028 -0.67698 D133 0.86145 0.00001 0.01073 0.01036 0.02109 0.88255 D134 1.06265 0.00004 0.01060 0.01080 0.02139 1.08403 D135 1.68004 0.00001 0.00449 0.00223 0.00673 1.68677 D136 -3.04443 -0.00004 0.00426 0.00328 0.00755 -3.03688 D137 -2.84324 -0.00001 0.00412 0.00372 0.00785 -2.83539 D138 3.09436 -0.00002 -0.00131 -0.00004 -0.00135 3.09301 D139 1.03245 0.00002 -0.00118 0.00028 -0.00090 1.03154 D140 -1.06166 0.00000 -0.00103 -0.00011 -0.00114 -1.06281 D141 1.00565 -0.00003 -0.00102 -0.00004 -0.00106 1.00459 D142 -1.05626 0.00000 -0.00090 0.00028 -0.00061 -1.05687 D143 3.13282 -0.00001 -0.00075 -0.00011 -0.00086 3.13196 D144 -1.06346 -0.00006 -0.00123 -0.00028 -0.00151 -1.06497 D145 -3.12537 -0.00002 -0.00110 0.00004 -0.00106 -3.12643 D146 1.06371 -0.00003 -0.00095 -0.00035 -0.00130 1.06241 D147 1.11284 0.00002 -0.00016 0.00041 0.00024 1.11308 D148 -0.96310 -0.00002 0.00018 0.00038 0.00056 -0.96255 D149 -3.05567 -0.00002 0.00013 0.00042 0.00056 -3.05511 D150 -1.57972 -0.00011 -0.00299 -0.00117 -0.00416 -1.58388 D151 1.50771 0.00000 -0.00186 -0.00004 -0.00190 1.50581 D152 0.77344 0.00004 0.00091 0.00164 0.00255 0.77599 D153 0.52047 -0.00011 -0.00307 -0.00130 -0.00438 0.51609 D154 -2.67529 0.00000 -0.00194 -0.00017 -0.00211 -2.67740 D155 2.87363 0.00005 0.00083 0.00151 0.00233 2.87596 D156 2.59889 -0.00009 -0.00315 -0.00126 -0.00442 2.59448 D157 -0.59686 0.00002 -0.00202 -0.00013 -0.00216 -0.59902 D158 -1.33113 0.00007 0.00075 0.00155 0.00229 -1.32884 D159 2.93794 0.00001 -0.00051 0.00034 -0.00018 2.93776 D160 0.84018 0.00000 -0.00044 0.00031 -0.00013 0.84005 D161 -1.31451 0.00001 -0.00039 0.00047 0.00008 -1.31443 D162 0.92612 0.00002 -0.00062 0.00041 -0.00021 0.92591 D163 -1.17163 0.00001 -0.00055 0.00039 -0.00016 -1.17179 D164 2.95686 0.00003 -0.00050 0.00055 0.00005 2.95692 D165 -1.18998 -0.00001 -0.00055 0.00048 -0.00007 -1.19004 D166 2.99546 -0.00002 -0.00048 0.00046 -0.00002 2.99544 D167 0.84076 0.00000 -0.00043 0.00062 0.00020 0.84096 D168 -1.02683 -0.00004 0.00091 -0.00079 0.00012 -1.02671 D169 -3.11093 0.00001 0.00093 -0.00065 0.00028 -3.11065 D170 1.09533 -0.00002 0.00087 -0.00081 0.00006 1.09539 D171 -0.66994 -0.00001 -0.00005 0.00044 0.00039 -0.66955 D172 1.48345 -0.00004 -0.00029 0.00048 0.00019 1.48364 D173 -2.79920 0.00000 -0.00036 0.00059 0.00024 -2.79897 D174 -0.94504 -0.00001 0.00007 0.00052 0.00058 -0.94445 D175 1.11078 -0.00001 0.00012 0.00078 0.00090 1.11168 D176 -3.07363 0.00000 0.00029 0.00084 0.00113 -3.07250 D177 1.16136 0.00001 0.00011 0.00057 0.00068 1.16204 D178 -3.06601 0.00000 0.00017 0.00083 0.00100 -3.06502 D179 -0.96724 0.00002 0.00034 0.00089 0.00123 -0.96601 D180 -3.03096 0.00001 0.00019 0.00043 0.00061 -3.03035 D181 -0.97515 0.00000 0.00024 0.00069 0.00093 -0.97422 D182 1.12363 0.00002 0.00041 0.00075 0.00116 1.12478 D183 1.46576 0.00001 -0.00078 0.00029 -0.00049 1.46527 D184 -2.73494 0.00002 -0.00066 0.00045 -0.00020 -2.73515 D185 -0.67250 0.00002 -0.00072 0.00037 -0.00035 -0.67285 D186 -1.05745 -0.00002 0.00071 -0.00080 -0.00009 -1.05755 D187 0.98904 -0.00001 0.00071 -0.00083 -0.00011 0.98893 D188 3.09017 -0.00001 0.00048 -0.00046 0.00002 3.09019 D189 -3.11643 -0.00001 0.00061 -0.00096 -0.00035 -3.11678 D190 -1.06994 0.00000 0.00061 -0.00098 -0.00037 -1.07031 D191 1.03119 0.00000 0.00038 -0.00062 -0.00024 1.03095 D192 1.08191 -0.00001 0.00063 -0.00105 -0.00042 1.08149 D193 3.12841 -0.00001 0.00063 -0.00107 -0.00044 3.12797 D194 -1.05365 0.00000 0.00040 -0.00071 -0.00031 -1.05396 D195 -0.90159 -0.00001 -0.00146 -0.00004 -0.00150 -0.90310 D196 -3.03666 0.00000 -0.00112 0.00014 -0.00098 -3.03764 D197 1.18125 0.00000 -0.00118 -0.00001 -0.00119 1.18006 D198 -0.17928 0.00004 0.00136 0.00045 0.00182 -0.17746 D199 3.01436 -0.00006 0.00026 -0.00063 -0.00036 3.01400 D200 -2.68658 -0.00003 -0.00005 -0.00048 -0.00056 -2.68714 D201 -1.65778 0.00001 -0.00089 -0.00329 -0.00417 -1.66195 D202 -1.97777 0.00001 -0.00107 -0.00325 -0.00434 -1.98211 D203 -2.28756 0.00003 -0.00111 -0.00317 -0.00427 -2.29183 D204 0.79401 -0.00007 0.00176 -0.00164 0.00013 0.79414 D205 0.47402 -0.00007 0.00158 -0.00160 -0.00004 0.47398 D206 0.16423 -0.00005 0.00154 -0.00152 0.00004 0.16426 D207 1.11294 -0.00002 0.00249 -0.00012 0.00237 1.11531 D208 -3.10730 0.00000 0.00269 -0.00018 0.00250 -3.10480 D209 -1.04802 0.00003 0.00218 -0.00001 0.00218 -1.04584 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.024638 0.001800 NO RMS Displacement 0.004125 0.001200 NO Predicted change in Energy=-4.881030D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 02:14:22 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.887396 0.006838 1.548233 2 6 0 -3.440343 -1.363233 -0.309643 3 6 0 -4.502557 -0.597782 -1.117983 4 6 0 -4.569325 0.881267 -0.692897 5 6 0 -4.311891 1.023539 0.788942 6 1 0 -5.463437 -1.069993 -0.869016 7 1 0 -3.772808 1.419598 -1.223480 8 1 0 -4.427531 2.009377 1.230593 9 1 0 -3.452657 -2.425349 -0.558588 10 8 0 -3.696119 -1.282057 1.091684 11 8 0 -2.125759 -0.827963 -0.466221 12 8 0 -4.310206 -0.793582 -2.499456 13 1 0 -3.691156 -0.123857 -2.844319 14 8 0 -5.750337 1.537022 -1.115513 15 1 0 -6.514462 1.090486 -0.714940 16 6 0 -3.396051 0.187089 2.962944 17 8 0 -3.906253 -0.535034 3.948777 18 8 0 -2.490630 0.978134 3.184583 19 6 0 -5.044969 -1.404178 3.738357 20 1 0 -5.795354 -0.915297 3.112077 21 1 0 -4.719132 -2.340526 3.283001 22 1 0 -5.450146 -1.584616 4.733005 23 6 0 -0.331272 -0.202376 -1.836241 24 6 0 0.981876 -0.934916 0.099895 25 6 0 0.972958 -2.254227 -0.677176 26 6 0 -0.490370 -2.608016 -1.042108 27 6 0 -1.293036 -1.351364 -1.519614 28 1 0 0.334319 -0.512625 -2.651324 29 1 0 1.348881 -3.040983 -0.013544 30 1 0 -0.434301 -3.324813 -1.864675 31 1 0 -1.904009 -1.582259 -2.393000 32 1 0 0.353741 -1.074429 0.992436 33 8 0 0.437426 0.146460 -0.678568 34 8 0 2.201485 -0.515509 0.642691 35 8 0 1.730891 -2.176568 -1.872360 36 1 0 2.657333 -2.389116 -1.635654 37 8 0 -1.150925 -3.266877 0.022660 38 1 0 -1.436854 -2.592310 0.661422 39 6 0 -1.111117 1.017392 -2.320029 40 8 0 -0.746892 2.167858 -1.735618 41 8 0 -1.968612 0.937633 -3.176982 42 6 0 -1.345834 3.371703 -2.286696 43 1 0 -0.849319 4.194064 -1.773245 44 1 0 -1.165345 3.417832 -3.361766 45 1 0 -2.422377 3.383272 -2.101331 46 6 0 3.719393 1.338641 0.276572 47 6 0 5.277521 0.442027 1.813107 48 6 0 4.988511 -0.998557 1.336746 49 6 0 4.462692 -0.988322 -0.098012 50 6 0 3.249275 -0.058438 -0.216869 51 1 0 4.553643 1.660484 -0.353658 52 1 0 4.239499 -1.461996 1.987650 53 1 0 5.254823 -0.593879 -0.750159 54 1 0 2.906555 -0.011749 -1.253695 55 1 0 5.455532 0.469247 2.896240 56 8 0 4.149307 1.266253 1.626551 57 8 0 6.371141 0.975359 1.104375 58 1 0 7.011087 0.248727 0.992494 59 8 0 6.195967 -1.768390 1.296586 60 1 0 6.380332 -2.122216 2.181366 61 8 0 4.106846 -2.301023 -0.516913 62 1 0 4.871224 -2.874997 -0.336180 63 6 0 2.580862 2.356802 0.225297 64 8 0 2.410725 3.086009 -0.889208 65 8 0 1.789916 2.495381 1.135356 66 6 0 3.369986 3.115165 -1.964746 67 1 0 3.475653 2.133568 -2.435818 68 1 0 2.960425 3.818859 -2.689257 69 1 0 4.340290 3.480030 -1.617318 70 19 0 -0.696939 1.779058 1.306902 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1415236 0.0577332 0.0559762 Leave Link 202 at Fri Oct 17 02:14:22 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5995.2745158460 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 02:14:22 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= 668 RedAO= T EigKep= 1.11D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 653 653 653 653 653 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 02:14:23 2014, MaxMem= 1048576000 cpu: 12.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 02:14:23 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.000256 -0.000651 0.000276 Rot= 1.000000 0.000003 -0.000049 -0.000040 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81459477209 Leave Link 401 at Fri Oct 17 02:14:35 2014, MaxMem= 1048576000 cpu: 97.1 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99767294395 DIIS: error= 2.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99767294395 IErMin= 1 ErrMin= 2.90D-04 ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-05 BMatP= 5.18D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.900 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=1.32D-03 OVMax= 1.65D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.82D-05 CP: 1.00D+00 E= -2771.99777326783 Delta-E= -0.000100323883 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99777326783 IErMin= 2 ErrMin= 3.11D-05 ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-07 BMatP= 5.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-01 0.108D+01 Coeff: -0.764D-01 0.108D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=1.53D-04 DE=-1.00D-04 OVMax= 2.16D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.20D-06 CP: 1.00D+00 1.08D+00 E= -2771.99777412149 Delta-E= -0.000000853657 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.99777412149 IErMin= 3 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-07 BMatP= 7.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-01 0.558D+00 0.487D+00 Coeff: -0.446D-01 0.558D+00 0.487D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=9.68D-05 DE=-8.54D-07 OVMax= 1.74D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.07D-07 CP: 1.00D+00 1.09D+00 5.84D-01 E= -2771.99777442755 Delta-E= -0.000000306056 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99777442755 IErMin= 4 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 5.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.177D+00 0.332D+00 0.507D+00 Coeff: -0.154D-01 0.177D+00 0.332D+00 0.507D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.64D-07 MaxDP=4.39D-05 DE=-3.06D-07 OVMax= 7.67D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.90D-07 CP: 1.00D+00 1.09D+00 6.71D-01 6.63D-01 E= -2771.99777451924 Delta-E= -0.000000091692 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99777451924 IErMin= 5 ErrMin= 2.08D-06 ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-09 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-02 0.542D-01 0.151D+00 0.286D+00 0.514D+00 Coeff: -0.512D-02 0.542D-01 0.151D+00 0.286D+00 0.514D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=1.41D-05 DE=-9.17D-08 OVMax= 1.54D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.17D-08 CP: 1.00D+00 1.10D+00 6.85D-01 7.05D-01 6.84D-01 E= -2771.99777452517 Delta-E= -0.000000005930 Rises=F Damp=F DIIS: error= 6.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99777452517 IErMin= 6 ErrMin= 6.86D-07 ErrMax= 6.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-10 BMatP= 8.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.942D-04-0.450D-02 0.231D-01 0.667D-01 0.287D+00 0.627D+00 Coeff: 0.942D-04-0.450D-02 0.231D-01 0.667D-01 0.287D+00 0.627D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.74D-08 MaxDP=4.12D-06 DE=-5.93D-09 OVMax= 4.20D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.92D-08 CP: 1.00D+00 1.10D+00 6.91D-01 7.11D-01 7.30D-01 CP: 6.59D-01 E= -2771.99777452588 Delta-E= -0.000000000709 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99777452588 IErMin= 7 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-11 BMatP= 9.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-03-0.631D-02 0.109D-02 0.138D-01 0.109D+00 0.321D+00 Coeff-Com: 0.562D+00 Coeff: 0.408D-03-0.631D-02 0.109D-02 0.138D-01 0.109D+00 0.321D+00 Coeff: 0.562D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=9.99D-07 DE=-7.09D-10 OVMax= 1.67D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 1.00D+00 1.10D+00 6.91D-01 7.14D-01 7.45D-01 CP: 7.05D-01 7.14D-01 E= -2771.99777452610 Delta-E= -0.000000000226 Rises=F Damp=F DIIS: error= 6.67D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99777452610 IErMin= 8 ErrMin= 6.67D-08 ErrMax= 6.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-12 BMatP= 7.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-03-0.284D-02-0.163D-02 0.788D-03 0.288D-01 0.108D+00 Coeff-Com: 0.299D+00 0.568D+00 Coeff: 0.200D-03-0.284D-02-0.163D-02 0.788D-03 0.288D-01 0.108D+00 Coeff: 0.299D+00 0.568D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.59D-09 MaxDP=5.10D-07 DE=-2.26D-10 OVMax= 6.65D-07 SCF Done: E(RB3LYP) = -2771.99777453 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0072 KE= 2.752222850916D+03 PE=-1.846940035129D+04 EE= 6.949905210001D+03 Leave Link 502 at Fri Oct 17 02:16:52 2014, MaxMem= 1048576000 cpu: 1085.3 (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 Fri Oct 17 02:16:52 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 02:16:52 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 Fri Oct 17 02:17:47 2014, MaxMem= 1048576000 cpu: 438.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.03888092D-01 4.05396024D-01 6.77460425D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015965 -0.000310868 -0.000036093 2 6 0.000005480 0.000065803 0.000131562 3 6 0.000007459 0.000070884 -0.000042229 4 6 -0.000084766 0.000024196 0.000100191 5 6 0.000021293 0.000033856 -0.000054016 6 1 0.000001482 -0.000028765 0.000032489 7 1 0.000053794 0.000046217 -0.000046938 8 1 0.000021244 0.000016386 0.000013988 9 1 -0.000050935 -0.000031450 -0.000067906 10 8 0.000012314 0.000003029 0.000011856 11 8 -0.000061389 0.000053132 -0.000113500 12 8 0.000071578 -0.000002450 -0.000046125 13 1 -0.000022490 -0.000036903 0.000044137 14 8 -0.000023311 -0.000013659 -0.000021666 15 1 0.000022386 0.000013944 0.000002262 16 6 -0.000077304 0.000246679 0.000076635 17 8 -0.000072704 -0.000124467 0.000007237 18 8 0.000066026 -0.000010920 -0.000104517 19 6 0.000051443 0.000082188 0.000008485 20 1 -0.000001556 -0.000006299 -0.000001204 21 1 0.000001468 -0.000030137 -0.000024825 22 1 -0.000003974 -0.000018335 -0.000003594 23 6 -0.000015424 -0.000065195 -0.000061405 24 6 0.000062150 0.000188970 -0.000010014 25 6 -0.000127779 -0.000126669 0.000117004 26 6 0.000050036 0.000045359 0.000031333 27 6 0.000154443 -0.000052994 0.000049325 28 1 0.000004895 -0.000024253 -0.000005472 29 1 -0.000004780 -0.000005103 -0.000001108 30 1 -0.000000950 0.000011493 -0.000079115 31 1 -0.000030707 -0.000025396 -0.000022221 32 1 -0.000037066 0.000010642 0.000034763 33 8 0.000065697 -0.000094364 0.000168668 34 8 0.000043702 -0.000174556 -0.000226881 35 8 0.000143113 0.000125840 -0.000073315 36 1 -0.000054466 -0.000012752 0.000010071 37 8 -0.000014573 -0.000012763 0.000074248 38 1 0.000022276 -0.000015899 -0.000011342 39 6 -0.000039926 0.000174668 0.000082705 40 8 0.000074270 -0.000063546 -0.000012689 41 8 -0.000062995 -0.000069248 -0.000115364 42 6 -0.000062028 0.000148671 -0.000023190 43 1 0.000007110 0.000031580 -0.000079297 44 1 -0.000019009 -0.000037206 -0.000008950 45 1 0.000014458 -0.000040519 0.000068873 46 6 0.000020808 0.000169311 -0.000033320 47 6 -0.000069587 0.000128301 -0.000031065 48 6 -0.000104579 0.000010234 0.000034291 49 6 -0.000052358 0.000017957 -0.000020904 50 6 -0.000130441 -0.000051292 0.000106732 51 1 0.000055781 0.000052727 -0.000070200 52 1 -0.000007590 -0.000007646 0.000028609 53 1 0.000015929 0.000023395 -0.000005626 54 1 -0.000018632 0.000013365 -0.000027209 55 1 0.000041618 -0.000022801 0.000017404 56 8 -0.000032939 -0.000111541 0.000032174 57 8 0.000078189 -0.000007765 -0.000029943 58 1 0.000020192 0.000002138 0.000027263 59 8 0.000101268 -0.000004386 0.000031012 60 1 -0.000032295 -0.000015351 -0.000034318 61 8 -0.000009995 -0.000087802 -0.000012944 62 1 -0.000003761 0.000039561 -0.000000491 63 6 -0.000099351 0.000142586 -0.000260263 64 8 0.000326680 -0.000160143 0.000096374 65 8 -0.000317289 -0.000052473 0.000159020 66 6 -0.000094776 -0.000016125 0.000040072 67 1 0.000036460 0.000029919 -0.000011865 68 1 -0.000043115 -0.000044443 -0.000016689 69 1 0.000030202 -0.000031877 0.000096343 70 19 0.000163631 0.000025329 0.000112691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326680 RMS 0.000080169 Leave Link 716 at Fri Oct 17 02:17:47 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314502 RMS 0.000052170 Search for a local minimum. Step number 34 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .52170D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -7.40D-06 DEPred=-4.88D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 5.81D-02 DXNew= 1.5205D+00 1.7438D-01 Trust test= 1.52D+00 RLast= 5.81D-02 DXMaxT set to 9.04D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 1 0 -1 0 0 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00081 0.00143 0.00286 0.00376 0.00506 Eigenvalues --- 0.00547 0.00692 0.00745 0.00843 0.00896 Eigenvalues --- 0.01144 0.01230 0.01308 0.01376 0.01414 Eigenvalues --- 0.01476 0.01532 0.01555 0.01574 0.01656 Eigenvalues --- 0.01666 0.01757 0.01832 0.01945 0.02012 Eigenvalues --- 0.02127 0.02228 0.02273 0.02421 0.02447 Eigenvalues --- 0.02608 0.02663 0.02939 0.02985 0.03116 Eigenvalues --- 0.03399 0.03475 0.03678 0.03731 0.03919 Eigenvalues --- 0.04008 0.04187 0.04453 0.04500 0.04599 Eigenvalues --- 0.04736 0.04756 0.04893 0.04989 0.05001 Eigenvalues --- 0.05133 0.05156 0.05196 0.05290 0.05339 Eigenvalues --- 0.05547 0.05634 0.05796 0.05895 0.06307 Eigenvalues --- 0.06518 0.06587 0.06605 0.06708 0.06957 Eigenvalues --- 0.07000 0.07093 0.07262 0.07383 0.07410 Eigenvalues --- 0.07605 0.07837 0.07906 0.08559 0.08824 Eigenvalues --- 0.09112 0.09335 0.09545 0.09697 0.10112 Eigenvalues --- 0.10210 0.10307 0.10335 0.10824 0.10848 Eigenvalues --- 0.11118 0.11382 0.12056 0.12867 0.13312 Eigenvalues --- 0.13683 0.14101 0.15086 0.15454 0.15599 Eigenvalues --- 0.15899 0.15940 0.15980 0.15999 0.16003 Eigenvalues --- 0.16005 0.16023 0.16036 0.16061 0.16094 Eigenvalues --- 0.16231 0.16419 0.16579 0.16701 0.16802 Eigenvalues --- 0.17187 0.18289 0.18431 0.18605 0.18763 Eigenvalues --- 0.19124 0.19458 0.19801 0.20210 0.20499 Eigenvalues --- 0.20961 0.21705 0.22564 0.23041 0.23325 Eigenvalues --- 0.24040 0.24561 0.24869 0.25000 0.25282 Eigenvalues --- 0.25919 0.26067 0.26741 0.26839 0.27129 Eigenvalues --- 0.27133 0.27580 0.28076 0.28798 0.29856 Eigenvalues --- 0.30774 0.31347 0.31410 0.31488 0.31614 Eigenvalues --- 0.31726 0.31785 0.31800 0.31826 0.31846 Eigenvalues --- 0.31859 0.31962 0.32059 0.32269 0.33101 Eigenvalues --- 0.33727 0.33822 0.33923 0.34011 0.34059 Eigenvalues --- 0.34090 0.34210 0.34335 0.34403 0.34494 Eigenvalues --- 0.34610 0.35401 0.36990 0.38005 0.38621 Eigenvalues --- 0.39645 0.40111 0.41526 0.41721 0.41961 Eigenvalues --- 0.42199 0.43016 0.43585 0.43686 0.43804 Eigenvalues --- 0.44452 0.44681 0.45140 0.45216 0.45589 Eigenvalues --- 0.45846 0.47225 0.47738 0.50059 0.54591 Eigenvalues --- 0.55674 0.56358 0.57034 0.57552 0.57736 Eigenvalues --- 0.57839 0.58068 0.58225 0.64686 0.66911 Eigenvalues --- 0.83362 0.98135 1.00202 2.30211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.92629949D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.05D-06 SmlDif= 1.00D-05 RMS Error= 0.1348449677D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.40684 0.00305 -0.49191 -0.27594 0.35796 Iteration 1 RMS(Cart)= 0.00379330 RMS(Int)= 0.00001241 Iteration 2 RMS(Cart)= 0.00001454 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000393 ITry= 1 IFail=0 DXMaxC= 2.23D-02 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52856 0.00005 -0.00013 0.00009 -0.00004 2.52852 R2 2.60911 -0.00006 0.00023 -0.00012 0.00011 2.60921 R3 2.85049 -0.00002 0.00006 0.00002 0.00008 2.85057 R4 2.90774 -0.00001 -0.00006 0.00001 -0.00005 2.90769 R5 2.06163 0.00005 0.00001 0.00007 0.00008 2.06171 R6 2.69624 -0.00002 0.00001 -0.00001 0.00000 2.69624 R7 2.69851 -0.00002 0.00012 0.00003 0.00015 2.69867 R8 2.91088 0.00001 0.00002 0.00009 0.00010 2.91098 R9 2.07720 0.00002 -0.00004 0.00006 0.00002 2.07722 R10 2.66164 0.00001 0.00006 -0.00006 0.00000 2.66163 R11 2.85490 -0.00007 -0.00008 0.00000 -0.00008 2.85482 R12 2.07505 0.00008 -0.00004 0.00011 0.00006 2.07512 R13 2.67475 0.00001 0.00032 -0.00006 0.00026 2.67502 R14 2.05303 0.00002 -0.00001 0.00005 0.00004 2.05307 R15 2.72344 -0.00002 -0.00011 0.00005 -0.00006 2.72339 R16 1.84254 -0.00006 0.00001 -0.00002 -0.00001 1.84253 R17 1.83580 -0.00002 0.00000 -0.00003 -0.00004 1.83576 R18 2.50247 0.00005 -0.00001 0.00008 0.00007 2.50254 R19 2.31031 0.00003 -0.00008 0.00002 -0.00006 2.31026 R20 2.73610 -0.00006 -0.00015 -0.00003 -0.00019 2.73592 R21 2.06518 0.00000 0.00007 0.00000 0.00007 2.06525 R22 2.06168 0.00003 0.00003 0.00002 0.00005 2.06173 R23 2.05802 0.00000 -0.00004 0.00001 -0.00003 2.05799 R24 2.89407 -0.00007 0.00010 -0.00003 0.00007 2.89414 R25 2.07322 0.00001 -0.00010 0.00007 -0.00003 2.07318 R26 2.70752 0.00009 0.00040 0.00000 0.00040 2.70792 R27 2.88457 0.00011 -0.00018 0.00029 0.00011 2.88468 R28 2.89350 -0.00001 -0.00016 0.00004 -0.00013 2.89338 R29 2.07925 0.00005 0.00002 0.00010 0.00012 2.07937 R30 2.72003 -0.00012 -0.00020 -0.00024 -0.00044 2.71958 R31 2.64425 -0.00016 0.00011 -0.00018 -0.00006 2.64419 R32 2.92735 -0.00005 -0.00014 -0.00005 -0.00018 2.92717 R33 2.07070 0.00000 -0.00002 0.00002 0.00000 2.07070 R34 2.67846 0.00011 0.00029 0.00010 0.00039 2.67885 R35 2.95877 -0.00001 0.00003 0.00010 0.00012 2.95889 R36 2.06453 0.00005 -0.00002 0.00009 0.00007 2.06460 R37 2.67526 0.00006 0.00007 0.00004 0.00011 2.67537 R38 2.06093 0.00004 -0.00003 0.00010 0.00007 2.06100 R39 2.70278 -0.00011 -0.00021 -0.00002 -0.00023 2.70256 R40 1.85106 -0.00005 0.00000 -0.00005 -0.00005 1.85102 R41 1.83684 -0.00002 0.00000 -0.00003 -0.00003 1.83681 R42 2.53376 0.00000 0.00008 -0.00012 -0.00005 2.53371 R43 2.29586 0.00013 0.00005 0.00010 0.00015 2.29602 R44 7.04701 0.00005 -0.00291 0.00310 0.00021 7.04722 R45 2.74607 0.00008 0.00004 0.00011 0.00015 2.74622 R46 5.79705 0.00002 -0.00369 0.00789 0.00420 5.80126 R47 2.05836 -0.00001 0.00000 -0.00002 -0.00002 2.05834 R48 2.06186 0.00001 -0.00004 0.00001 -0.00002 2.06184 R49 2.06442 0.00000 0.00003 0.00001 0.00004 2.06447 R50 7.52850 0.00004 -0.00198 0.00693 0.00493 7.53343 R51 2.93749 0.00011 0.00000 0.00018 0.00018 2.93767 R52 2.06728 0.00010 -0.00010 0.00010 0.00000 2.06728 R53 2.68082 0.00002 0.00010 -0.00002 0.00008 2.68090 R54 2.88797 -0.00005 0.00003 0.00001 0.00004 2.88801 R55 2.91883 0.00004 0.00012 0.00016 0.00028 2.91911 R56 2.07492 0.00002 0.00004 0.00003 0.00007 2.07499 R57 2.66379 -0.00002 0.00007 0.00002 0.00009 2.66388 R58 2.66092 0.00008 -0.00008 0.00008 0.00000 2.66092 R59 2.88771 0.00004 -0.00001 0.00015 0.00014 2.88785 R60 2.06964 0.00002 -0.00001 0.00004 0.00003 2.06967 R61 2.70713 0.00007 0.00000 0.00006 0.00006 2.70720 R62 2.89763 -0.00004 0.00004 -0.00012 -0.00008 2.89755 R63 2.07728 0.00002 -0.00002 0.00005 0.00003 2.07731 R64 2.68932 0.00005 0.00012 0.00005 0.00017 2.68949 R65 2.06547 0.00003 0.00004 0.00003 0.00008 2.06554 R66 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0.00003 1.23108 D89 -3.00014 0.00004 -0.00079 0.00087 0.00007 -3.00007 D90 -0.99756 0.00006 -0.00112 0.00107 -0.00005 -0.99760 D91 0.73151 0.00001 -0.00055 0.00030 -0.00025 0.73126 D92 2.80226 -0.00004 -0.00048 0.00000 -0.00048 2.80179 D93 -1.46028 -0.00002 -0.00056 0.00001 -0.00055 -1.46083 D94 2.76991 0.00003 -0.00034 0.00052 0.00018 2.77009 D95 -1.44252 -0.00002 -0.00027 0.00022 -0.00005 -1.44257 D96 0.57812 0.00000 -0.00035 0.00023 -0.00012 0.57800 D97 -1.40408 0.00008 -0.00041 0.00060 0.00019 -1.40389 D98 0.66667 0.00003 -0.00035 0.00030 -0.00004 0.66663 D99 2.68732 0.00004 -0.00042 0.00030 -0.00011 2.68720 D100 1.51352 0.00001 0.00135 -0.00005 0.00130 1.51482 D101 -2.67065 0.00000 0.00153 -0.00002 0.00150 -2.66914 D102 -0.60377 0.00003 0.00174 0.00002 0.00176 -0.60201 D103 -1.75081 0.00007 0.00056 -0.00051 0.00005 -1.75076 D104 0.25271 0.00000 0.00047 -0.00045 0.00002 0.25273 D105 2.38892 0.00001 0.00051 -0.00036 0.00016 2.38907 D106 2.48955 0.00006 0.00060 -0.00033 0.00027 2.48981 D107 -1.79012 -0.00001 0.00050 -0.00026 0.00024 -1.78988 D108 0.34609 0.00001 0.00055 -0.00017 0.00037 0.34646 D109 0.44461 0.00003 0.00081 -0.00044 0.00037 0.44498 D110 2.44813 -0.00003 0.00071 -0.00038 0.00034 2.44847 D111 -1.69885 -0.00002 0.00076 -0.00029 0.00047 -1.69838 D112 1.40076 -0.00002 -0.00321 0.00129 -0.00193 1.39883 D113 -0.79642 -0.00001 -0.00335 0.00113 -0.00222 -0.79864 D114 -2.86570 0.00001 -0.00327 0.00121 -0.00205 -2.86775 D115 2.22116 -0.00001 0.00020 -0.00132 -0.00111 2.22005 D116 -2.03985 -0.00001 -0.00004 -0.00154 -0.00158 -2.04143 D117 0.09149 -0.00002 0.00011 -0.00171 -0.00160 0.08989 D118 3.01226 0.00002 -0.00060 0.00025 -0.00035 3.01191 D119 -0.10880 0.00006 0.00006 -0.00022 -0.00015 -0.10895 D120 2.74171 0.00002 0.00025 -0.00117 -0.00092 2.74079 D121 1.27522 -0.00006 -0.00045 0.00181 0.00136 1.27658 D122 1.33436 -0.00002 -0.00021 0.00271 0.00251 1.33687 D123 -1.31616 0.00002 0.00078 -0.00323 -0.00247 -1.31863 D124 -2.78265 -0.00006 0.00007 -0.00024 -0.00018 -2.78283 D125 -2.72351 -0.00002 0.00032 0.00065 0.00097 -2.72254 D126 -3.02877 0.00004 0.00611 0.00185 0.00797 -3.02081 D127 -0.94558 -0.00001 0.00629 0.00191 0.00820 -0.93737 D128 1.16046 0.00003 0.00620 0.00172 0.00792 1.16838 D129 -2.65074 0.00003 0.00418 0.00310 0.00728 -2.64346 D130 -1.09121 -0.00003 0.00374 0.00416 0.00790 -1.08331 D131 -0.88972 0.00000 0.00327 0.00447 0.00773 -0.88199 D132 -0.67698 0.00006 0.01085 0.00920 0.02006 -0.65693 D133 0.88255 0.00000 0.01041 0.01027 0.02068 0.90322 D134 1.08403 0.00003 0.00994 0.01057 0.02051 1.10454 D135 1.68677 0.00001 0.00397 0.00235 0.00633 1.69311 D136 -3.03688 -0.00004 0.00353 0.00341 0.00695 -3.02993 D137 -2.83539 -0.00002 0.00306 0.00372 0.00678 -2.82861 D138 3.09301 -0.00002 -0.00130 -0.00162 -0.00293 3.09008 D139 1.03154 0.00001 -0.00095 -0.00122 -0.00218 1.02937 D140 -1.06281 0.00001 -0.00101 -0.00121 -0.00222 -1.06503 D141 1.00459 -0.00003 -0.00109 -0.00132 -0.00241 1.00218 D142 -1.05687 0.00000 -0.00074 -0.00092 -0.00166 -1.05853 D143 3.13196 -0.00001 -0.00079 -0.00091 -0.00170 3.13026 D144 -1.06497 -0.00005 -0.00134 -0.00180 -0.00315 -1.06811 D145 -3.12643 -0.00003 -0.00099 -0.00140 -0.00239 -3.12882 D146 1.06241 -0.00003 -0.00105 -0.00139 -0.00244 1.05997 D147 1.11308 0.00002 0.00023 0.00057 0.00080 1.11388 D148 -0.96255 0.00000 0.00047 0.00084 0.00131 -0.96124 D149 -3.05511 0.00001 0.00041 0.00090 0.00131 -3.05380 D150 -1.58388 -0.00005 -0.00265 0.00045 -0.00220 -1.58608 D151 1.50581 -0.00002 -0.00246 0.00045 -0.00201 1.50380 D152 0.77599 0.00003 0.00135 0.00229 0.00364 0.77963 D153 0.51609 -0.00005 -0.00278 0.00039 -0.00238 0.51371 D154 -2.67740 -0.00002 -0.00259 0.00040 -0.00219 -2.67959 D155 2.87596 0.00004 0.00123 0.00224 0.00346 2.87942 D156 2.59448 -0.00003 -0.00279 0.00043 -0.00235 2.59212 D157 -0.59902 0.00000 -0.00260 0.00044 -0.00216 -0.60118 D158 -1.32884 0.00005 0.00122 0.00228 0.00349 -1.32535 D159 2.93776 0.00001 -0.00006 -0.00041 -0.00047 2.93728 D160 0.84005 0.00000 -0.00002 -0.00054 -0.00056 0.83950 D161 -1.31443 0.00001 0.00011 -0.00049 -0.00038 -1.31481 D162 0.92591 0.00001 -0.00019 -0.00043 -0.00062 0.92530 D163 -1.17179 0.00000 -0.00015 -0.00055 -0.00070 -1.17249 D164 2.95692 0.00001 -0.00002 -0.00050 -0.00052 2.95639 D165 -1.19004 -0.00003 -0.00006 -0.00072 -0.00079 -1.19083 D166 2.99544 -0.00004 -0.00003 -0.00085 -0.00087 2.99457 D167 0.84096 -0.00003 0.00011 -0.00080 -0.00070 0.84026 D168 -1.02671 -0.00003 0.00027 0.00009 0.00036 -1.02635 D169 -3.11065 -0.00001 0.00035 0.00012 0.00047 -3.11017 D170 1.09539 -0.00002 0.00017 0.00028 0.00045 1.09584 D171 -0.66955 -0.00001 -0.00032 0.00002 -0.00030 -0.66985 D172 1.48364 -0.00004 -0.00054 -0.00019 -0.00072 1.48292 D173 -2.79897 0.00000 -0.00039 -0.00018 -0.00057 -2.79954 D174 -0.94445 -0.00002 0.00007 0.00010 0.00018 -0.94427 D175 1.11168 -0.00003 0.00015 0.00011 0.00026 1.11194 D176 -3.07250 -0.00003 0.00024 0.00020 0.00044 -3.07207 D177 1.16204 0.00000 0.00013 0.00020 0.00034 1.16238 D178 -3.06502 -0.00001 0.00021 0.00021 0.00042 -3.06459 D179 -0.96601 -0.00001 0.00030 0.00030 0.00060 -0.96541 D180 -3.03035 0.00000 0.00014 0.00018 0.00032 -3.03004 D181 -0.97422 0.00000 0.00022 0.00018 0.00040 -0.97382 D182 1.12478 0.00000 0.00030 0.00028 0.00058 1.12536 D183 1.46527 0.00002 0.00018 0.00045 0.00063 1.46590 D184 -2.73515 0.00003 0.00034 0.00048 0.00083 -2.73432 D185 -0.67285 0.00002 0.00028 0.00049 0.00077 -0.67207 D186 -1.05755 -0.00002 0.00049 0.00032 0.00081 -1.05674 D187 0.98893 0.00000 0.00035 0.00051 0.00086 0.98979 D188 3.09019 -0.00001 0.00027 0.00049 0.00076 3.09095 D189 -3.11678 -0.00001 0.00042 0.00035 0.00077 -3.11601 D190 -1.07031 0.00001 0.00027 0.00055 0.00082 -1.06949 D191 1.03095 0.00000 0.00019 0.00052 0.00072 1.03167 D192 1.08149 -0.00002 0.00031 0.00031 0.00062 1.08211 D193 3.12797 0.00000 0.00017 0.00050 0.00067 3.12863 D194 -1.05396 -0.00001 0.00009 0.00048 0.00056 -1.05339 D195 -0.90310 -0.00001 -0.00122 -0.00024 -0.00146 -0.90456 D196 -3.03764 0.00000 -0.00090 -0.00006 -0.00096 -3.03860 D197 1.18006 -0.00001 -0.00108 -0.00015 -0.00122 1.17883 D198 -0.17746 0.00000 0.00097 -0.00055 0.00043 -0.17703 D199 3.01400 -0.00003 0.00078 -0.00056 0.00024 3.01423 D200 -2.68714 -0.00002 -0.00065 -0.00089 -0.00156 -2.68870 D201 -1.66195 0.00004 -0.00110 -0.00251 -0.00361 -1.66557 D202 -1.98211 0.00004 -0.00135 -0.00225 -0.00362 -1.98573 D203 -2.29183 0.00005 -0.00123 -0.00233 -0.00356 -2.29539 D204 0.79414 -0.00006 0.00139 -0.00156 -0.00017 0.79397 D205 0.47398 -0.00006 0.00114 -0.00131 -0.00017 0.47381 D206 0.16426 -0.00006 0.00126 -0.00138 -0.00012 0.16415 D207 1.11531 -0.00003 0.00152 -0.00078 0.00073 1.11605 D208 -3.10480 -0.00003 0.00163 -0.00084 0.00079 -3.10401 D209 -1.04584 0.00002 0.00138 -0.00065 0.00073 -1.04511 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.022320 0.001800 NO RMS Displacement 0.003796 0.001200 NO Predicted change in Energy=-3.803998D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 02:17:47 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.889622 0.005412 1.549195 2 6 0 -3.440823 -1.364249 -0.308650 3 6 0 -4.503185 -0.599513 -1.117418 4 6 0 -4.571928 0.879392 -0.691953 5 6 0 -4.314357 1.021902 0.789797 6 1 0 -5.463653 -1.073010 -0.869266 7 1 0 -3.776679 1.419098 -1.223112 8 1 0 -4.430869 2.007787 1.231161 9 1 0 -3.452474 -2.426410 -0.557610 10 8 0 -3.697073 -1.283339 1.092605 11 8 0 -2.126363 -0.828351 -0.464851 12 8 0 -4.309765 -0.794554 -2.498849 13 1 0 -3.689740 -0.125118 -2.842502 14 8 0 -5.754385 1.533449 -1.113627 15 1 0 -6.517447 1.085103 -0.713095 16 6 0 -3.399339 0.185822 2.964300 17 8 0 -3.912386 -0.534393 3.950101 18 8 0 -2.491681 0.974231 3.186017 19 6 0 -5.050863 -1.403201 3.737682 20 1 0 -5.804164 -0.910188 3.118115 21 1 0 -4.726267 -2.335949 3.274067 22 1 0 -5.451869 -1.591333 4.732577 23 6 0 -0.331713 -0.201652 -1.834061 24 6 0 0.982184 -0.935572 0.101187 25 6 0 0.972697 -2.254282 -0.676767 26 6 0 -0.490489 -2.607915 -1.042009 27 6 0 -1.293468 -1.350978 -1.518450 28 1 0 0.334624 -0.511378 -2.648708 29 1 0 1.349052 -3.041527 -0.013960 30 1 0 -0.434165 -3.323811 -1.865393 31 1 0 -1.904414 -1.581646 -2.391961 32 1 0 0.355555 -1.075808 0.994749 33 8 0 0.436213 0.146146 -0.675300 34 8 0 2.202672 -0.516513 0.642192 35 8 0 1.730642 -2.175219 -1.872097 36 1 0 2.656813 -2.389238 -1.635762 37 8 0 -1.151025 -3.268198 0.021971 38 1 0 -1.435526 -2.594595 0.662364 39 6 0 -1.110861 1.018876 -2.317234 40 8 0 -0.744249 2.169258 -1.734214 41 8 0 -1.969809 0.939418 -3.172873 42 6 0 -1.342479 3.373443 -2.285535 43 1 0 -0.838532 4.195965 -1.779659 44 1 0 -1.170560 3.414119 -3.362215 45 1 0 -2.417450 3.390096 -2.091503 46 6 0 3.719334 1.338875 0.274440 47 6 0 5.276148 0.443174 1.812438 48 6 0 4.988333 -0.997641 1.335577 49 6 0 4.463076 -0.987819 -0.099471 50 6 0 3.249208 -0.058579 -0.218234 51 1 0 4.554641 1.659485 -0.355016 52 1 0 4.239423 -1.461842 1.986083 53 1 0 5.255184 -0.593011 -0.751453 54 1 0 2.905905 -0.012323 -1.254929 55 1 0 5.453164 0.470063 2.895779 56 8 0 4.147816 1.267113 1.624954 57 8 0 6.370355 0.976984 1.104977 58 1 0 7.010824 0.250659 0.994062 59 8 0 6.196558 -1.766360 1.296001 60 1 0 6.380349 -2.120597 2.180711 61 8 0 4.107846 -2.300757 -0.518457 62 1 0 4.872854 -2.874103 -0.338578 63 6 0 2.581691 2.357913 0.220291 64 8 0 2.416182 3.087462 -0.894647 65 8 0 1.787923 2.497097 1.127791 66 6 0 3.378545 3.115901 -1.967309 67 1 0 3.483977 2.134545 -2.438926 68 1 0 2.972236 3.820937 -2.692362 69 1 0 4.348453 3.478868 -1.616728 70 19 0 -0.696412 1.778130 1.310284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1415330 0.0577063 0.0559447 Leave Link 202 at Fri Oct 17 02:17:47 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5994.5800386754 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 02:17:47 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= 668 RedAO= T EigKep= 1.11D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 653 653 653 653 653 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 02:17:49 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 02:17:49 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.000488 -0.000073 0.000320 Rot= 1.000000 0.000002 -0.000043 -0.000042 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= 1.65D-02 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= -2771.81465595368 Leave Link 401 at Fri Oct 17 02:18:01 2014, MaxMem= 1048576000 cpu: 96.8 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99769771638 DIIS: error= 3.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99769771638 IErMin= 1 ErrMin= 3.06D-04 ErrMax= 3.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-05 BMatP= 4.24D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=1.02D-03 OVMax= 1.32D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.63D-05 CP: 1.00D+00 E= -2771.99777841151 Delta-E= -0.000080695127 Rises=F Damp=F DIIS: error= 3.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99777841151 IErMin= 2 ErrMin= 3.04D-05 ErrMax= 3.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-07 BMatP= 4.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-01 0.107D+01 Coeff: -0.684D-01 0.107D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=1.40D-04 DE=-8.07D-05 OVMax= 2.31D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.88D-06 CP: 1.00D+00 1.07D+00 E= -2771.99777854792 Delta-E= -0.000000136408 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.99777854792 IErMin= 3 ErrMin= 2.56D-05 ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 7.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-01 0.663D+00 0.388D+00 Coeff: -0.519D-01 0.663D+00 0.388D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=1.25D-04 DE=-1.36D-07 OVMax= 1.68D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.62D-07 CP: 1.00D+00 1.09D+00 4.84D-01 E= -2771.99777946709 Delta-E= -0.000000919168 Rises=F Damp=F DIIS: error= 8.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99777946709 IErMin= 4 ErrMin= 8.73D-06 ErrMax= 8.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-08 BMatP= 7.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.214D+00 0.215D+00 0.589D+00 Coeff: -0.184D-01 0.214D+00 0.215D+00 0.589D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.14D-07 MaxDP=4.79D-05 DE=-9.19D-07 OVMax= 4.80D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.43D-07 CP: 1.00D+00 1.09D+00 5.12D-01 7.53D-01 E= -2771.99777951209 Delta-E= -0.000000045000 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99777951209 IErMin= 5 ErrMin= 2.52D-06 ErrMax= 2.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 7.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-02 0.674D-01 0.955D-01 0.367D+00 0.476D+00 Coeff: -0.622D-02 0.674D-01 0.955D-01 0.367D+00 0.476D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=1.57D-05 DE=-4.50D-08 OVMax= 1.55D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.85D-08 CP: 1.00D+00 1.09D+00 5.26D-01 8.06D-01 6.31D-01 E= -2771.99777952146 Delta-E= -0.000000009373 Rises=F Damp=F DIIS: error= 4.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99777952146 IErMin= 6 ErrMin= 4.68D-07 ErrMax= 4.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-10 BMatP= 1.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-03 0.786D-03 0.159D-01 0.956D-01 0.234D+00 0.654D+00 Coeff: -0.362D-03 0.786D-03 0.159D-01 0.956D-01 0.234D+00 0.654D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.44D-08 MaxDP=3.50D-06 DE=-9.37D-09 OVMax= 3.74D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.74D-08 CP: 1.00D+00 1.09D+00 5.30D-01 8.17D-01 6.66D-01 CP: 7.08D-01 E= -2771.99777952219 Delta-E= -0.000000000735 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99777952219 IErMin= 7 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-11 BMatP= 7.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D-03-0.565D-02-0.150D-04 0.184D-01 0.809D-01 0.334D+00 Coeff-Com: 0.572D+00 Coeff: 0.346D-03-0.565D-02-0.150D-04 0.184D-01 0.809D-01 0.334D+00 Coeff: 0.572D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=9.21D-07 DE=-7.35D-10 OVMax= 9.77D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 9.38D-09 CP: 1.00D+00 1.09D+00 5.30D-01 8.19D-01 6.77D-01 CP: 7.49D-01 6.88D-01 E= -2771.99777952203 Delta-E= 0.000000000166 Rises=F Damp=F DIIS: error= 4.98D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2771.99777952219 IErMin= 8 ErrMin= 4.98D-08 ErrMax= 4.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-12 BMatP= 7.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-03-0.294D-02-0.123D-02 0.197D-02 0.229D-01 0.118D+00 Coeff-Com: 0.291D+00 0.570D+00 Coeff: 0.202D-03-0.294D-02-0.123D-02 0.197D-02 0.229D-01 0.118D+00 Coeff: 0.291D+00 0.570D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.84D-09 MaxDP=3.92D-07 DE= 1.66D-10 OVMax= 4.92D-07 SCF Done: E(RB3LYP) = -2771.99777952 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0072 KE= 2.752220788130D+03 PE=-1.846802323465D+04 EE= 6.949224628326D+03 Leave Link 502 at Fri Oct 17 02:20:18 2014, MaxMem= 1048576000 cpu: 1093.7 (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 Fri Oct 17 02:20:19 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 02:20:19 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 Fri Oct 17 02:21:14 2014, MaxMem= 1048576000 cpu: 439.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.11345467D-01 4.05057630D-01 6.82550815D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000595 -0.000250290 -0.000048163 2 6 0.000077853 0.000023707 0.000119257 3 6 -0.000005715 0.000081180 -0.000023006 4 6 -0.000111461 0.000061002 0.000044295 5 6 0.000015579 0.000025133 -0.000070402 6 1 -0.000001745 -0.000006339 0.000022908 7 1 0.000041488 0.000033721 -0.000021171 8 1 0.000021898 -0.000008117 0.000035706 9 1 -0.000045336 -0.000004232 -0.000060351 10 8 0.000001193 0.000060309 0.000016665 11 8 -0.000085677 0.000017633 -0.000092137 12 8 0.000059484 -0.000024591 -0.000034644 13 1 -0.000023697 -0.000010068 0.000026711 14 8 0.000029954 -0.000049356 -0.000031936 15 1 0.000004241 0.000016592 0.000012197 16 6 0.000030105 0.000050284 0.000000750 17 8 0.000013573 -0.000068243 0.000020550 18 8 0.000016475 0.000072900 -0.000062175 19 6 -0.000022894 0.000052441 0.000006471 20 1 0.000000979 -0.000011055 -0.000000777 21 1 0.000000243 -0.000012724 -0.000002805 22 1 -0.000011521 -0.000007132 -0.000004868 23 6 0.000023450 -0.000061535 0.000067913 24 6 0.000041711 0.000180688 0.000041234 25 6 -0.000057120 -0.000088409 0.000032681 26 6 0.000010409 0.000025473 0.000032665 27 6 0.000136778 -0.000032148 0.000015751 28 1 -0.000008385 -0.000011539 -0.000028297 29 1 -0.000017513 -0.000008187 -0.000012199 30 1 -0.000013253 0.000018882 -0.000049979 31 1 -0.000000074 -0.000002591 -0.000010796 32 1 -0.000022226 0.000005129 0.000007956 33 8 0.000014062 -0.000038426 0.000008341 34 8 0.000018516 -0.000110183 -0.000131893 35 8 0.000093387 0.000054090 -0.000012452 36 1 -0.000020534 0.000012833 -0.000005974 37 8 0.000014924 0.000012133 0.000044694 38 1 -0.000006389 -0.000002084 -0.000012603 39 6 -0.000111127 0.000088776 0.000072375 40 8 0.000051658 -0.000094418 -0.000064901 41 8 -0.000005265 -0.000027518 -0.000061553 42 6 -0.000038344 0.000119138 -0.000064518 43 1 0.000008274 0.000001853 -0.000036213 44 1 -0.000027506 -0.000014955 -0.000001067 45 1 0.000013678 -0.000038082 0.000068523 46 6 -0.000029358 0.000108727 0.000004727 47 6 -0.000068444 0.000074929 0.000003994 48 6 -0.000077367 0.000017637 0.000014061 49 6 -0.000045089 0.000010327 -0.000016061 50 6 -0.000088236 -0.000040491 0.000035119 51 1 0.000031070 0.000043420 -0.000055284 52 1 0.000007334 0.000004082 0.000015488 53 1 0.000010651 0.000007196 0.000005229 54 1 -0.000014862 -0.000000107 0.000002641 55 1 0.000024087 -0.000007572 -0.000001609 56 8 -0.000016027 -0.000100475 0.000018793 57 8 0.000057748 0.000011092 -0.000030733 58 1 0.000008933 -0.000003096 0.000016095 59 8 0.000082743 -0.000002623 0.000024079 60 1 -0.000022374 -0.000026083 -0.000017903 61 8 0.000001216 -0.000028579 0.000001148 62 1 0.000005698 0.000014122 0.000009883 63 6 -0.000007549 0.000101039 -0.000317948 64 8 0.000185073 -0.000121397 0.000152518 65 8 -0.000248274 -0.000044963 0.000180481 66 6 -0.000042963 0.000007915 0.000038720 67 1 0.000031216 0.000023061 -0.000014678 68 1 -0.000039177 -0.000053472 -0.000018306 69 1 0.000020647 -0.000032607 0.000077957 70 19 0.000129768 0.000006243 0.000118830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317948 RMS 0.000061363 Leave Link 716 at Fri Oct 17 02:21:14 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471271 RMS 0.000051689 Search for a local minimum. Step number 35 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .51689D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -5.00D-06 DEPred=-3.80D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-02 DXNew= 1.5205D+00 1.6178D-01 Trust test= 1.31D+00 RLast= 5.39D-02 DXMaxT set to 9.04D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 1 0 -1 0 0 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00074 0.00143 0.00283 0.00365 0.00506 Eigenvalues --- 0.00552 0.00720 0.00728 0.00861 0.00896 Eigenvalues --- 0.01148 0.01190 0.01301 0.01357 0.01414 Eigenvalues --- 0.01479 0.01528 0.01549 0.01579 0.01652 Eigenvalues --- 0.01665 0.01755 0.01793 0.01950 0.01999 Eigenvalues --- 0.02122 0.02154 0.02276 0.02392 0.02454 Eigenvalues --- 0.02616 0.02734 0.02907 0.02995 0.03128 Eigenvalues --- 0.03393 0.03471 0.03662 0.03713 0.03958 Eigenvalues --- 0.04053 0.04184 0.04429 0.04482 0.04598 Eigenvalues --- 0.04720 0.04744 0.04897 0.05000 0.05015 Eigenvalues --- 0.05139 0.05152 0.05196 0.05283 0.05333 Eigenvalues --- 0.05559 0.05634 0.05787 0.05874 0.06317 Eigenvalues --- 0.06528 0.06581 0.06609 0.06711 0.06972 Eigenvalues --- 0.07009 0.07110 0.07252 0.07415 0.07492 Eigenvalues --- 0.07679 0.07829 0.07905 0.08545 0.08826 Eigenvalues --- 0.09100 0.09387 0.09565 0.09692 0.10108 Eigenvalues --- 0.10240 0.10268 0.10336 0.10842 0.10858 Eigenvalues --- 0.11129 0.11327 0.12067 0.12856 0.13140 Eigenvalues --- 0.13564 0.14182 0.15113 0.15483 0.15612 Eigenvalues --- 0.15900 0.15966 0.15982 0.15999 0.16003 Eigenvalues --- 0.16004 0.16022 0.16037 0.16071 0.16104 Eigenvalues --- 0.16269 0.16418 0.16582 0.16695 0.16865 Eigenvalues --- 0.17166 0.18308 0.18403 0.18598 0.18733 Eigenvalues --- 0.19141 0.19353 0.19609 0.20011 0.20539 Eigenvalues --- 0.20940 0.21706 0.22485 0.22847 0.23294 Eigenvalues --- 0.24048 0.24429 0.24852 0.24942 0.25362 Eigenvalues --- 0.25922 0.26130 0.26739 0.26848 0.27027 Eigenvalues --- 0.27160 0.27320 0.27999 0.28800 0.29911 Eigenvalues --- 0.30786 0.31353 0.31395 0.31480 0.31626 Eigenvalues --- 0.31726 0.31783 0.31809 0.31819 0.31845 Eigenvalues --- 0.31858 0.31987 0.32059 0.32259 0.33003 Eigenvalues --- 0.33689 0.33844 0.33902 0.34003 0.34057 Eigenvalues --- 0.34076 0.34208 0.34303 0.34403 0.34493 Eigenvalues --- 0.34545 0.35639 0.37087 0.38142 0.38595 Eigenvalues --- 0.39626 0.40139 0.40967 0.41724 0.41961 Eigenvalues --- 0.42093 0.42997 0.43548 0.43729 0.43878 Eigenvalues --- 0.44468 0.44613 0.45097 0.45227 0.45627 Eigenvalues --- 0.45731 0.47024 0.47748 0.49951 0.54572 Eigenvalues --- 0.55677 0.56332 0.57065 0.57558 0.57726 Eigenvalues --- 0.57836 0.58030 0.58224 0.61775 0.65158 Eigenvalues --- 0.81775 0.98140 0.99815 2.38404 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.49546161D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.68D-06 SmlDif= 1.00D-05 RMS Error= 0.1019188037D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.46189 -0.20745 -0.53378 0.09828 0.18107 Iteration 1 RMS(Cart)= 0.00234019 RMS(Int)= 0.00000614 Iteration 2 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 ITry= 1 IFail=0 DXMaxC= 1.38D-02 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52852 0.00004 0.00003 0.00004 0.00006 2.52858 R2 2.60921 -0.00010 -0.00001 -0.00009 -0.00010 2.60911 R3 2.85057 0.00000 0.00006 0.00008 0.00015 2.85072 R4 2.90769 0.00003 -0.00002 0.00002 0.00000 2.90769 R5 2.06171 0.00002 0.00007 -0.00001 0.00006 2.06178 R6 2.69624 -0.00004 0.00001 -0.00001 0.00000 2.69624 R7 2.69867 -0.00011 0.00003 -0.00010 -0.00007 2.69859 R8 2.91098 -0.00001 0.00005 0.00000 0.00005 2.91103 R9 2.07722 0.00001 0.00002 0.00000 0.00002 2.07724 R10 2.66163 0.00001 0.00004 -0.00007 -0.00002 2.66161 R11 2.85482 -0.00006 -0.00012 0.00003 -0.00009 2.85473 R12 2.07512 0.00006 0.00010 0.00003 0.00013 2.07524 R13 2.67502 -0.00004 0.00014 -0.00007 0.00008 2.67509 R14 2.05307 0.00001 0.00002 0.00000 0.00002 2.05309 R15 2.72339 -0.00006 -0.00003 -0.00001 -0.00004 2.72335 R16 1.84253 -0.00003 -0.00005 0.00002 -0.00003 1.84250 R17 1.83576 -0.00001 -0.00003 0.00001 -0.00002 1.83574 R18 2.50254 0.00005 0.00006 -0.00002 0.00004 2.50257 R19 2.31026 0.00005 -0.00002 0.00001 0.00000 2.31025 R20 2.73592 0.00000 -0.00016 0.00007 -0.00009 2.73582 R21 2.06525 -0.00001 0.00003 -0.00001 0.00002 2.06527 R22 2.06173 0.00001 0.00005 -0.00001 0.00004 2.06177 R23 2.05799 0.00000 -0.00001 0.00000 -0.00001 2.05798 R24 2.89414 -0.00017 0.00007 -0.00026 -0.00018 2.89396 R25 2.07318 0.00002 -0.00004 0.00003 0.00000 2.07318 R26 2.70792 -0.00002 0.00038 -0.00011 0.00028 2.70820 R27 2.88468 0.00003 0.00010 0.00002 0.00012 2.88480 R28 2.89338 0.00003 -0.00003 0.00001 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2.05834 -0.00001 -0.00002 -0.00003 -0.00005 2.05829 R48 2.06184 0.00000 -0.00001 -0.00002 -0.00003 2.06181 R49 2.06447 0.00000 0.00000 0.00001 0.00001 2.06448 R50 7.53343 0.00004 0.00040 0.00574 0.00615 7.53958 R51 2.93767 0.00005 0.00030 -0.00005 0.00025 2.93792 R52 2.06728 0.00007 0.00005 0.00002 0.00007 2.06735 R53 2.68090 0.00000 0.00004 0.00001 0.00004 2.68095 R54 2.88801 -0.00007 -0.00015 -0.00007 -0.00022 2.88779 R55 2.91911 0.00001 0.00014 -0.00003 0.00011 2.91922 R56 2.07499 0.00000 0.00005 -0.00002 0.00002 2.07501 R57 2.66388 -0.00004 -0.00006 -0.00003 -0.00009 2.66380 R58 2.66092 0.00007 0.00006 0.00002 0.00009 2.66101 R59 2.88785 0.00002 0.00014 0.00000 0.00014 2.88799 R60 2.06967 0.00000 0.00002 -0.00003 -0.00001 2.06965 R61 2.70720 0.00007 0.00012 0.00007 0.00019 2.70739 R62 2.89755 -0.00001 0.00000 -0.00002 -0.00003 2.89753 R63 2.07731 0.00001 0.00003 -0.00001 0.00002 2.07734 R64 2.68949 0.00001 0.00011 -0.00001 0.00010 2.68959 R65 2.06554 0.00000 0.00007 -0.00005 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-3.00007 0.00003 0.00037 0.00016 0.00053 -2.99954 D90 -0.99760 0.00004 0.00021 0.00022 0.00043 -0.99717 D91 0.73126 0.00003 0.00007 0.00005 0.00012 0.73138 D92 2.80179 -0.00001 -0.00012 0.00012 0.00000 2.80178 D93 -1.46083 0.00002 -0.00008 0.00040 0.00032 -1.46051 D94 2.77009 0.00002 0.00044 -0.00004 0.00039 2.77048 D95 -1.44257 -0.00001 0.00025 0.00002 0.00027 -1.44230 D96 0.57800 0.00001 0.00028 0.00031 0.00059 0.57859 D97 -1.40389 0.00006 0.00049 -0.00002 0.00047 -1.40342 D98 0.66663 0.00002 0.00030 0.00005 0.00035 0.66698 D99 2.68720 0.00005 0.00034 0.00033 0.00067 2.68787 D100 1.51482 0.00000 0.00155 -0.00064 0.00091 1.51573 D101 -2.66914 -0.00002 0.00167 -0.00057 0.00110 -2.66804 D102 -0.60201 0.00001 0.00189 -0.00058 0.00132 -0.60069 D103 -1.75076 0.00013 -0.00014 -0.00028 -0.00042 -1.75118 D104 0.25273 -0.00003 -0.00023 -0.00035 -0.00059 0.25214 D105 2.38907 0.00002 -0.00011 -0.00026 -0.00038 2.38869 D106 2.48981 0.00011 -0.00005 -0.00046 -0.00051 2.48931 D107 -1.78988 -0.00005 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-2.72254 -0.00002 -0.00069 0.00104 0.00034 -2.72220 D126 -3.02081 0.00000 0.00297 0.00137 0.00434 -3.01647 D127 -0.93737 -0.00002 0.00303 0.00147 0.00451 -0.93286 D128 1.16838 0.00002 0.00286 0.00146 0.00432 1.17270 D129 -2.64346 0.00002 0.00232 0.00261 0.00493 -2.63853 D130 -1.08331 -0.00001 0.00145 0.00386 0.00532 -1.07799 D131 -0.88199 0.00001 0.00113 0.00411 0.00524 -0.87674 D132 -0.65693 0.00004 0.00656 0.00782 0.01437 -0.64256 D133 0.90322 0.00000 0.00569 0.00907 0.01476 0.91798 D134 1.10454 0.00003 0.00537 0.00932 0.01468 1.11923 D135 1.69311 0.00001 0.00201 0.00207 0.00408 1.69719 D136 -3.02993 -0.00003 0.00114 0.00333 0.00447 -3.02545 D137 -2.82861 0.00000 0.00082 0.00358 0.00440 -2.82421 D138 3.09008 0.00001 -0.00103 -0.00034 -0.00137 3.08871 D139 1.02937 0.00002 -0.00065 -0.00015 -0.00080 1.02856 D140 -1.06503 0.00000 -0.00077 -0.00029 -0.00106 -1.06608 D141 1.00218 0.00000 -0.00094 -0.00028 -0.00122 1.00096 D142 -1.05853 0.00001 -0.00056 -0.00009 -0.00065 -1.05918 D143 3.13026 -0.00001 -0.00068 -0.00022 -0.00090 3.12936 D144 -1.06811 0.00000 -0.00118 -0.00040 -0.00158 -1.06969 D145 -3.12882 0.00000 -0.00081 -0.00021 -0.00101 -3.12983 D146 1.05997 -0.00001 -0.00093 -0.00034 -0.00126 1.05870 D147 1.11388 0.00003 0.00066 0.00023 0.00089 1.11477 D148 -0.96124 0.00000 0.00070 0.00033 0.00104 -0.96020 D149 -3.05380 0.00002 0.00058 0.00039 0.00098 -3.05282 D150 -1.58608 -0.00004 -0.00184 0.00004 -0.00179 -1.58787 D151 1.50380 -0.00002 -0.00112 -0.00003 -0.00115 1.50266 D152 0.77963 0.00001 0.00119 0.00142 0.00261 0.78225 D153 0.51371 -0.00003 -0.00194 0.00004 -0.00190 0.51181 D154 -2.67959 -0.00001 -0.00123 -0.00003 -0.00126 -2.68085 D155 2.87942 0.00002 0.00108 0.00142 0.00250 2.88193 D156 2.59212 -0.00003 -0.00181 0.00006 -0.00175 2.59038 D157 -0.60118 0.00000 -0.00109 -0.00001 -0.00110 -0.60228 D158 -1.32535 0.00003 0.00122 0.00144 0.00266 -1.32269 D159 2.93728 0.00000 0.00006 0.00025 0.00030 2.93759 D160 0.83950 0.00000 -0.00006 0.00029 0.00023 0.83972 D161 -1.31481 0.00001 0.00011 0.00030 0.00041 -1.31440 D162 0.92530 0.00001 -0.00001 0.00015 0.00014 0.92544 D163 -1.17249 0.00000 -0.00013 0.00019 0.00007 -1.17242 D164 2.95639 0.00001 0.00004 0.00021 0.00025 2.95664 D165 -1.19083 -0.00001 -0.00011 0.00026 0.00015 -1.19068 D166 2.99457 -0.00002 -0.00022 0.00030 0.00008 2.99465 D167 0.84026 -0.00001 -0.00005 0.00031 0.00026 0.84052 D168 -1.02635 -0.00003 -0.00030 -0.00029 -0.00059 -1.02695 D169 -3.11017 -0.00002 -0.00017 -0.00035 -0.00052 -3.11069 D170 1.09584 -0.00002 -0.00027 -0.00042 -0.00069 1.09515 D171 -0.66985 -0.00001 -0.00069 0.00021 -0.00047 -0.67032 D172 1.48292 -0.00002 -0.00092 0.00024 -0.00069 1.48223 D173 -2.79954 0.00000 -0.00067 0.00036 -0.00031 -2.79985 D174 -0.94427 0.00000 0.00018 -0.00003 0.00015 -0.94412 D175 1.11194 0.00000 0.00025 -0.00001 0.00024 1.11218 D176 -3.07207 -0.00001 0.00023 -0.00002 0.00021 -3.07186 D177 1.16238 0.00000 0.00031 -0.00010 0.00021 1.16259 D178 -3.06459 0.00000 0.00038 -0.00008 0.00030 -3.06429 D179 -0.96541 -0.00001 0.00036 -0.00009 0.00027 -0.96514 D180 -3.03004 0.00000 0.00027 -0.00008 0.00019 -3.02984 D181 -0.97382 0.00000 0.00033 -0.00005 0.00028 -0.97354 D182 1.12536 -0.00001 0.00031 -0.00007 0.00025 1.12561 D183 1.46590 0.00002 0.00126 0.00054 0.00181 1.46771 D184 -2.73432 0.00003 0.00140 0.00053 0.00193 -2.73239 D185 -0.67207 0.00002 0.00139 0.00057 0.00196 -0.67012 D186 -1.05674 0.00001 0.00005 0.00013 0.00018 -1.05656 D187 0.98979 -0.00001 -0.00001 0.00004 0.00003 0.98982 D188 3.09095 0.00000 0.00000 0.00017 0.00017 3.09111 D189 -3.11601 0.00001 0.00001 0.00020 0.00021 -3.11580 D190 -1.06949 -0.00001 -0.00005 0.00011 0.00007 -1.06942 D191 1.03167 0.00001 -0.00004 0.00024 0.00020 1.03187 D192 1.08211 0.00000 -0.00013 0.00016 0.00003 1.08214 D193 3.12863 -0.00002 -0.00019 0.00007 -0.00012 3.12851 D194 -1.05339 -0.00001 -0.00018 0.00020 0.00002 -1.05337 D195 -0.90456 0.00001 -0.00048 0.00001 -0.00047 -0.90503 D196 -3.03860 0.00001 -0.00031 0.00002 -0.00029 -3.03890 D197 1.17883 -0.00001 -0.00049 -0.00006 -0.00055 1.17828 D198 -0.17703 -0.00001 0.00040 -0.00057 -0.00018 -0.17721 D199 3.01423 -0.00003 -0.00030 -0.00050 -0.00080 3.01344 D200 -2.68870 -0.00002 -0.00124 -0.00075 -0.00198 -2.69068 D201 -1.66557 0.00001 -0.00071 -0.00227 -0.00298 -1.66855 D202 -1.98573 0.00002 -0.00087 -0.00204 -0.00292 -1.98865 D203 -2.29539 0.00002 -0.00065 -0.00207 -0.00272 -2.29811 D204 0.79397 -0.00005 0.00108 -0.00146 -0.00037 0.79360 D205 0.47381 -0.00004 0.00092 -0.00123 -0.00031 0.47350 D206 0.16415 -0.00004 0.00114 -0.00126 -0.00011 0.16403 D207 1.11605 -0.00003 -0.00014 -0.00042 -0.00056 1.11549 D208 -3.10401 -0.00004 -0.00015 -0.00054 -0.00068 -3.10469 D209 -1.04511 0.00002 -0.00002 -0.00035 -0.00037 -1.04548 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000052 0.000300 YES Maximum Displacement 0.013803 0.001800 NO RMS Displacement 0.002342 0.001200 NO Predicted change in Energy=-2.140536D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 02:21:14 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.889908 0.003889 1.549270 2 6 0 -3.441738 -1.364284 -0.309434 3 6 0 -4.504117 -0.598860 -1.117529 4 6 0 -4.572890 0.879787 -0.691067 5 6 0 -4.314377 1.021068 0.790586 6 1 0 -5.464526 -1.072597 -0.869564 7 1 0 -3.778145 1.420073 -1.222528 8 1 0 -4.430275 2.006675 1.232760 9 1 0 -3.453684 -2.426207 -0.559547 10 8 0 -3.697647 -1.284592 1.091953 11 8 0 -2.127415 -0.828149 -0.465614 12 8 0 -4.310634 -0.793175 -2.499040 13 1 0 -3.689545 -0.124315 -2.841845 14 8 0 -5.755884 1.533844 -1.111367 15 1 0 -6.518447 1.085198 -0.710248 16 6 0 -3.399698 0.184034 2.964516 17 8 0 -3.912868 -0.536504 3.950044 18 8 0 -2.491730 0.972040 3.186390 19 6 0 -5.051452 -1.404894 3.736828 20 1 0 -5.806690 -0.909294 3.121680 21 1 0 -4.727909 -2.335439 3.268022 22 1 0 -5.449604 -1.597745 4.731961 23 6 0 -0.332133 -0.201481 -1.833389 24 6 0 0.981865 -0.935557 0.101963 25 6 0 0.971979 -2.254360 -0.675805 26 6 0 -0.491018 -2.607784 -1.041400 27 6 0 -1.293742 -1.350987 -1.518466 28 1 0 0.334665 -0.510727 -2.647839 29 1 0 1.348161 -3.041657 -0.012989 30 1 0 -0.434689 -3.323854 -1.864689 31 1 0 -1.904093 -1.581969 -2.392335 32 1 0 0.356008 -1.075603 0.996141 33 8 0 0.435014 0.146023 -0.673840 34 8 0 2.203020 -0.517240 0.641785 35 8 0 1.730679 -2.175044 -1.870873 36 1 0 2.656521 -2.390157 -1.634323 37 8 0 -1.151895 -3.267419 0.022824 38 1 0 -1.436339 -2.593434 0.662834 39 6 0 -1.111468 1.019241 -2.315974 40 8 0 -0.742580 2.169735 -1.734899 41 8 0 -1.971476 0.939785 -3.170640 42 6 0 -1.341499 3.373868 -2.285974 43 1 0 -0.832628 4.196606 -1.785459 44 1 0 -1.176129 3.410961 -3.363795 45 1 0 -2.415219 3.393269 -2.085355 46 6 0 3.718685 1.338865 0.272984 47 6 0 5.274971 0.444721 1.811983 48 6 0 4.987973 -0.996522 1.335738 49 6 0 4.463065 -0.987830 -0.099524 50 6 0 3.248901 -0.059091 -0.219007 51 1 0 4.554553 1.658976 -0.356042 52 1 0 4.239170 -1.460780 1.986317 53 1 0 5.255264 -0.593218 -0.751533 54 1 0 2.905450 -0.013509 -1.255689 55 1 0 5.451966 0.472050 2.895330 56 8 0 4.146158 1.267782 1.623877 57 8 0 6.369028 0.978742 1.104357 58 1 0 7.009972 0.252688 0.994334 59 8 0 6.196741 -1.764622 1.297064 60 1 0 6.379471 -2.119619 2.181670 61 8 0 4.108396 -2.301258 -0.517629 62 1 0 4.873790 -2.873976 -0.337470 63 6 0 2.581248 2.357846 0.216781 64 8 0 2.418881 3.087420 -0.898342 65 8 0 1.785660 2.497296 1.122736 66 6 0 3.384043 3.116009 -1.968356 67 1 0 3.491281 2.134694 -2.439626 68 1 0 2.979317 3.820643 -2.694677 69 1 0 4.352833 3.479292 -1.614914 70 19 0 -0.696242 1.776388 1.312634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1415558 0.0577075 0.0559336 Leave Link 202 at Fri Oct 17 02:21:14 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5994.5832168598 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 02:21:14 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= 668 RedAO= T EigKep= 1.11D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 653 654 654 654 654 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 02:21:16 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 02:21:16 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.000409 -0.000181 0.000032 Rot= 1.000000 -0.000009 -0.000026 -0.000024 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Oct 17 02:21:17 2014, MaxMem= 1048576000 cpu: 8.4 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99774640402 DIIS: error= 2.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99774640402 IErMin= 1 ErrMin= 2.11D-04 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-05 BMatP= 1.89D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=7.75D-04 OVMax= 8.71D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 E= -2771.99778228129 Delta-E= -0.000035877269 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99778228129 IErMin= 2 ErrMin= 2.37D-05 ErrMax= 2.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-07 BMatP= 1.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-01 0.106D+01 Coeff: -0.554D-01 0.106D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=1.88D-04 DE=-3.59D-05 OVMax= 2.67D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.43D-06 CP: 1.00D+00 1.06D+00 E= -2771.99778184236 Delta-E= 0.000000438933 Rises=F Damp=F DIIS: error= 3.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99778228129 IErMin= 2 ErrMin= 2.37D-05 ErrMax= 3.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 4.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-01 0.706D+00 0.349D+00 Coeff: -0.545D-01 0.706D+00 0.349D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=1.44D-04 DE= 4.39D-07 OVMax= 1.89D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.33D-07 CP: 1.00D+00 1.08D+00 4.38D-01 E= -2771.99778285798 Delta-E= -0.000001015622 Rises=F Damp=F DIIS: error= 5.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99778285798 IErMin= 4 ErrMin= 5.46D-06 ErrMax= 5.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-08 BMatP= 4.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-01 0.239D+00 0.164D+00 0.617D+00 Coeff: -0.206D-01 0.239D+00 0.164D+00 0.617D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=3.15D-05 DE=-1.02D-06 OVMax= 2.63D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.36D-07 CP: 1.00D+00 1.09D+00 4.55D-01 7.71D-01 E= -2771.99778287385 Delta-E= -0.000000015873 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99778287385 IErMin= 5 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-09 BMatP= 2.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.678D-02 0.729D-01 0.636D-01 0.379D+00 0.491D+00 Coeff: -0.678D-02 0.729D-01 0.636D-01 0.379D+00 0.491D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=1.00D-05 DE=-1.59D-08 OVMax= 9.04D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 7.07D-08 CP: 1.00D+00 1.09D+00 4.59D-01 8.25D-01 6.47D-01 E= -2771.99778287880 Delta-E= -0.000000004948 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99778287880 IErMin= 6 ErrMin= 3.19D-07 ErrMax= 3.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-10 BMatP= 6.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.766D-03 0.548D-02 0.107D-01 0.105D+00 0.234D+00 0.645D+00 Coeff: -0.766D-03 0.548D-02 0.107D-01 0.105D+00 0.234D+00 0.645D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.40D-08 MaxDP=3.51D-06 DE=-4.95D-09 OVMax= 4.34D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.26D-08 CP: 1.00D+00 1.09D+00 4.61D-01 8.40D-01 6.87D-01 CP: 7.08D-01 E= -2771.99778287877 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2771.99778287880 IErMin= 7 ErrMin= 1.68D-07 ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-11 BMatP= 3.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-03-0.477D-02-0.225D-03 0.244D-01 0.910D-01 0.387D+00 Coeff-Com: 0.503D+00 Coeff: 0.262D-03-0.477D-02-0.225D-03 0.244D-01 0.910D-01 0.387D+00 Coeff: 0.503D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=1.92D-06 DE= 2.73D-11 OVMax= 2.55D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.28D-09 CP: 1.00D+00 1.09D+00 4.62D-01 8.40D-01 6.91D-01 CP: 7.74D-01 5.54D-01 E= -2771.99778287891 Delta-E= -0.000000000135 Rises=F Damp=F DIIS: error= 5.04D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99778287891 IErMin= 8 ErrMin= 5.04D-08 ErrMax= 5.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-12 BMatP= 7.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.341D-02-0.121D-02 0.367D-02 0.299D-01 0.161D+00 Coeff-Com: 0.294D+00 0.516D+00 Coeff: 0.230D-03-0.341D-02-0.121D-02 0.367D-02 0.299D-01 0.161D+00 Coeff: 0.294D+00 0.516D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.61D-09 MaxDP=4.78D-07 DE=-1.35D-10 OVMax= 7.41D-07 SCF Done: E(RB3LYP) = -2771.99778288 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0072 KE= 2.752221390868D+03 PE=-1.846803591839D+04 EE= 6.949233527781D+03 Leave Link 502 at Fri Oct 17 02:23:32 2014, MaxMem= 1048576000 cpu: 1078.5 (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 Fri Oct 17 02:23:33 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 02:23:33 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 Fri Oct 17 02:24:28 2014, MaxMem= 1048576000 cpu: 437.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.16237217D-01 4.04166831D-01 6.86438314D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014366 -0.000123280 -0.000003160 2 6 0.000082512 -0.000000732 0.000037440 3 6 -0.000018482 0.000043018 -0.000014833 4 6 -0.000073677 0.000049322 -0.000005640 5 6 0.000003506 0.000026501 -0.000050713 6 1 -0.000007143 0.000008924 0.000005511 7 1 0.000005426 0.000011908 0.000008223 8 1 0.000013529 -0.000014080 0.000035413 9 1 -0.000017125 0.000015089 -0.000025746 10 8 -0.000006643 0.000074353 0.000025188 11 8 -0.000068775 -0.000008810 -0.000056104 12 8 0.000026734 -0.000030443 -0.000004149 13 1 -0.000006077 0.000004892 0.000000177 14 8 0.000055603 -0.000051111 -0.000019672 15 1 -0.000005293 0.000011932 0.000012702 16 6 0.000070392 -0.000078260 -0.000055243 17 8 0.000043842 -0.000019817 0.000019804 18 8 -0.000020656 0.000088987 -0.000021670 19 6 -0.000056026 -0.000000852 0.000005155 20 1 0.000001117 -0.000008217 -0.000001446 21 1 -0.000005699 0.000002554 0.000012595 22 1 -0.000009661 0.000003128 -0.000003462 23 6 0.000018375 -0.000053136 0.000162659 24 6 -0.000015058 0.000069497 0.000072028 25 6 0.000035062 -0.000027076 -0.000051848 26 6 -0.000009798 0.000010161 0.000024229 27 6 0.000069197 -0.000024278 0.000001467 28 1 0.000003224 0.000012020 -0.000024067 29 1 -0.000018677 -0.000005034 -0.000008220 30 1 -0.000017998 0.000005160 -0.000003490 31 1 -0.000000538 0.000018318 -0.000007978 32 1 -0.000009483 -0.000012016 -0.000002435 33 8 0.000044641 -0.000011707 -0.000101225 34 8 -0.000034522 -0.000035676 -0.000030746 35 8 -0.000010856 0.000007402 0.000023215 36 1 -0.000006466 0.000018954 0.000002528 37 8 0.000035105 -0.000018128 0.000012821 38 1 -0.000021954 -0.000000631 -0.000019845 39 6 0.000003016 0.000055089 -0.000090055 40 8 -0.000046081 -0.000052603 -0.000052771 41 8 -0.000004095 -0.000018484 0.000016440 42 6 0.000025921 0.000057760 -0.000073666 43 1 0.000001871 0.000002442 -0.000014313 44 1 -0.000031237 0.000005703 0.000003417 45 1 0.000012382 -0.000030622 0.000070533 46 6 -0.000041086 0.000007455 0.000000060 47 6 -0.000049714 -0.000003143 0.000001814 48 6 -0.000028294 0.000009331 0.000013806 49 6 -0.000011362 -0.000005815 -0.000006452 50 6 -0.000016907 -0.000002899 0.000000824 51 1 0.000002905 0.000012434 -0.000007387 52 1 0.000007463 0.000007787 0.000009197 53 1 -0.000000873 0.000000383 0.000003531 54 1 0.000000740 -0.000004023 0.000006073 55 1 0.000009219 0.000010262 -0.000011187 56 8 -0.000009359 -0.000036389 0.000006993 57 8 0.000043595 -0.000001878 -0.000007075 58 1 0.000012450 0.000005636 0.000014665 59 8 0.000031614 0.000013099 -0.000001558 60 1 -0.000012865 -0.000016292 -0.000006757 61 8 -0.000002679 0.000017220 0.000000279 62 1 0.000008616 -0.000003967 0.000007335 63 6 0.000063412 0.000092577 -0.000174970 64 8 0.000028238 -0.000042635 0.000113269 65 8 -0.000164307 -0.000039996 0.000103978 66 6 0.000004851 0.000015437 0.000009850 67 1 0.000015562 0.000009858 -0.000009094 68 1 -0.000017190 -0.000032060 -0.000010706 69 1 0.000001655 -0.000014811 0.000032290 70 19 0.000109246 0.000024308 0.000102174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174970 RMS 0.000040091 Leave Link 716 at Fri Oct 17 02:24:28 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 0.000295372 RMS 0.000030219 Search for a local minimum. Step number 36 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30219D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -3.36D-06 DEPred=-2.14D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 1.5205D+00 1.0970D-01 Trust test= 1.57D+00 RLast= 3.66D-02 DXMaxT set to 9.04D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 1 0 -1 0 0 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00067 0.00144 0.00297 0.00354 0.00507 Eigenvalues --- 0.00551 0.00694 0.00749 0.00852 0.00927 Eigenvalues --- 0.01094 0.01182 0.01316 0.01336 0.01418 Eigenvalues --- 0.01476 0.01494 0.01547 0.01583 0.01621 Eigenvalues --- 0.01663 0.01740 0.01770 0.01949 0.01995 Eigenvalues --- 0.02098 0.02143 0.02280 0.02439 0.02457 Eigenvalues --- 0.02641 0.02733 0.02881 0.03036 0.03162 Eigenvalues --- 0.03403 0.03437 0.03631 0.03775 0.03950 Eigenvalues --- 0.04030 0.04174 0.04277 0.04476 0.04583 Eigenvalues --- 0.04707 0.04745 0.04902 0.04997 0.05005 Eigenvalues --- 0.05140 0.05166 0.05228 0.05292 0.05330 Eigenvalues --- 0.05559 0.05640 0.05781 0.05888 0.06316 Eigenvalues --- 0.06530 0.06580 0.06624 0.06702 0.06975 Eigenvalues --- 0.07040 0.07116 0.07219 0.07419 0.07444 Eigenvalues --- 0.07816 0.07908 0.08034 0.08529 0.08839 Eigenvalues --- 0.09080 0.09324 0.09605 0.09680 0.10104 Eigenvalues --- 0.10161 0.10295 0.10325 0.10815 0.10853 Eigenvalues --- 0.11109 0.11302 0.12058 0.12569 0.12999 Eigenvalues --- 0.13459 0.14218 0.14908 0.15499 0.15645 Eigenvalues --- 0.15845 0.15941 0.15984 0.15993 0.16000 Eigenvalues --- 0.16004 0.16015 0.16038 0.16042 0.16076 Eigenvalues --- 0.16193 0.16320 0.16555 0.16603 0.16765 Eigenvalues --- 0.17174 0.18317 0.18426 0.18561 0.18784 Eigenvalues --- 0.19143 0.19535 0.19679 0.20448 0.20582 Eigenvalues --- 0.20976 0.21677 0.22395 0.22716 0.23261 Eigenvalues --- 0.24115 0.24399 0.24869 0.24931 0.25371 Eigenvalues --- 0.25910 0.26098 0.26741 0.26860 0.26917 Eigenvalues --- 0.27174 0.27245 0.28028 0.28979 0.29989 Eigenvalues --- 0.30790 0.31361 0.31401 0.31500 0.31642 Eigenvalues --- 0.31732 0.31778 0.31804 0.31817 0.31849 Eigenvalues --- 0.31859 0.31996 0.32061 0.32286 0.33121 Eigenvalues --- 0.33617 0.33836 0.33903 0.33995 0.34063 Eigenvalues --- 0.34077 0.34206 0.34308 0.34403 0.34488 Eigenvalues --- 0.34502 0.35634 0.37230 0.38406 0.38576 Eigenvalues --- 0.39366 0.39685 0.41154 0.41758 0.41995 Eigenvalues --- 0.42197 0.43167 0.43530 0.43724 0.44040 Eigenvalues --- 0.44484 0.44779 0.45112 0.45449 0.45608 Eigenvalues --- 0.46271 0.46827 0.47832 0.49935 0.54460 Eigenvalues --- 0.55658 0.55727 0.56952 0.57552 0.57719 Eigenvalues --- 0.57809 0.58035 0.58222 0.60098 0.65352 Eigenvalues --- 0.80621 0.98120 0.99920 2.26931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-6.77909043D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.81D-06 SmlDif= 1.00D-05 RMS Error= 0.8235133054D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.45446 -0.13768 -0.55919 0.08264 0.15977 Iteration 1 RMS(Cart)= 0.00207236 RMS(Int)= 0.00000419 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 ITry= 1 IFail=0 DXMaxC= 1.19D-02 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52858 0.00003 0.00009 0.00001 0.00011 2.52869 R2 2.60911 -0.00009 -0.00014 -0.00002 -0.00016 2.60895 R3 2.85072 -0.00002 0.00007 -0.00002 0.00004 2.85076 R4 2.90769 0.00003 0.00001 0.00000 0.00001 2.90769 R5 2.06178 -0.00001 0.00006 -0.00001 0.00005 2.06182 R6 2.69624 -0.00001 0.00001 0.00002 0.00003 2.69627 R7 2.69859 -0.00008 -0.00008 -0.00005 -0.00014 2.69846 R8 2.91103 0.00000 0.00004 0.00005 0.00009 2.91112 R9 2.07724 0.00000 0.00003 -0.00001 0.00003 2.07726 R10 2.66161 0.00001 -0.00001 -0.00004 -0.00005 2.66156 R11 2.85473 -0.00001 -0.00008 0.00004 -0.00005 2.85468 R12 2.07524 0.00001 0.00012 -0.00001 0.00011 2.07535 R13 2.67509 -0.00006 -0.00001 -0.00007 -0.00008 2.67502 R14 2.05309 0.00000 0.00003 0.00000 0.00003 2.05312 R15 2.72335 -0.00003 0.00000 -0.00004 -0.00004 2.72331 R16 1.84250 0.00000 -0.00005 0.00003 -0.00002 1.84248 R17 1.83574 0.00000 -0.00002 0.00000 -0.00002 1.83572 R18 2.50257 0.00005 0.00005 0.00000 0.00005 2.50263 R19 2.31025 0.00004 0.00001 0.00003 0.00004 2.31029 R20 2.73582 0.00004 -0.00007 0.00009 0.00001 2.73583 R21 2.06527 0.00000 -0.00001 0.00001 0.00000 2.06527 R22 2.06177 -0.00001 0.00004 -0.00003 0.00001 2.06178 R23 2.05798 0.00000 0.00001 -0.00001 0.00000 2.05798 R24 2.89396 -0.00007 -0.00007 0.00001 -0.00007 2.89389 R25 2.07318 0.00002 0.00001 0.00003 0.00005 2.07322 R26 2.70820 -0.00007 0.00019 -0.00017 0.00002 2.70822 R27 2.88480 0.00003 0.00022 0.00003 0.00025 2.88505 R28 2.89336 0.00003 0.00001 0.00011 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-0.00061 -1.79117 D108 0.34600 0.00000 -0.00037 -0.00019 -0.00056 0.34544 D109 0.44431 0.00006 -0.00057 -0.00010 -0.00067 0.44364 D110 2.44763 -0.00003 -0.00066 -0.00005 -0.00071 2.44692 D111 -1.69900 0.00000 -0.00054 -0.00012 -0.00066 -1.69966 D112 1.39875 0.00000 0.00041 0.00153 0.00194 1.40069 D113 -0.79866 0.00002 0.00046 0.00151 0.00197 -0.79669 D114 -2.86763 0.00002 0.00056 0.00150 0.00206 -2.86556 D115 2.21865 0.00000 -0.00082 0.00021 -0.00060 2.21804 D116 -2.04317 0.00000 -0.00111 0.00024 -0.00086 -2.04403 D117 0.08822 0.00000 -0.00103 0.00012 -0.00091 0.08731 D118 3.01214 0.00004 0.00052 0.00013 0.00065 3.01279 D119 -0.10728 0.00001 0.00096 -0.00027 0.00069 -0.10659 D120 2.73988 0.00001 -0.00009 0.00005 -0.00003 2.73985 D121 1.27712 -0.00001 0.00001 0.00046 0.00047 1.27759 D122 1.33823 -0.00001 0.00015 0.00093 0.00109 1.33932 D123 -1.32055 0.00000 -0.00070 -0.00043 -0.00113 -1.32168 D124 -2.78331 -0.00002 -0.00060 -0.00003 -0.00063 -2.78393 D125 -2.72220 -0.00002 -0.00046 0.00045 -0.00001 -2.72221 D126 -3.01647 0.00000 0.00115 0.00293 0.00407 -3.01240 D127 -0.93286 0.00001 0.00118 0.00312 0.00430 -0.92856 D128 1.17270 0.00003 0.00103 0.00311 0.00414 1.17684 D129 -2.63853 0.00001 0.00166 0.00239 0.00406 -2.63447 D130 -1.07799 0.00000 0.00145 0.00255 0.00401 -1.07398 D131 -0.87674 0.00001 0.00126 0.00278 0.00405 -0.87269 D132 -0.64256 0.00002 0.00512 0.00579 0.01090 -0.63166 D133 0.91798 0.00000 0.00491 0.00595 0.01085 0.92883 D134 1.11923 0.00002 0.00472 0.00618 0.01090 1.13013 D135 1.69719 0.00000 0.00125 0.00218 0.00342 1.70061 D136 -3.02545 -0.00001 0.00103 0.00234 0.00337 -3.02209 D137 -2.82421 0.00000 0.00085 0.00257 0.00342 -2.82079 D138 3.08871 0.00000 -0.00091 -0.00023 -0.00113 3.08757 D139 1.02856 0.00001 -0.00058 -0.00021 -0.00078 1.02778 D140 -1.06608 0.00000 -0.00066 -0.00018 -0.00084 -1.06692 D141 1.00096 0.00000 -0.00084 -0.00014 -0.00097 0.99999 D142 -1.05918 0.00001 -0.00050 -0.00012 -0.00062 -1.05980 D143 3.12936 0.00000 -0.00059 -0.00009 -0.00068 3.12868 D144 -1.06969 0.00000 -0.00104 -0.00023 -0.00127 -1.07096 D145 -3.12983 0.00000 -0.00071 -0.00021 -0.00092 -3.13075 D146 1.05870 0.00000 -0.00079 -0.00018 -0.00097 1.05773 D147 1.11477 0.00001 0.00066 0.00014 0.00080 1.11557 D148 -0.96020 0.00001 0.00071 0.00024 0.00094 -0.95926 D149 -3.05282 0.00002 0.00064 0.00030 0.00094 -3.05188 D150 -1.58787 0.00000 -0.00039 -0.00006 -0.00045 -1.58832 D151 1.50266 -0.00002 -0.00041 0.00009 -0.00033 1.50233 D152 0.78225 0.00001 0.00127 0.00073 0.00200 0.78425 D153 0.51181 0.00000 -0.00042 -0.00006 -0.00048 0.51133 D154 -2.68085 -0.00001 -0.00045 0.00009 -0.00036 -2.68121 D155 2.88193 0.00001 0.00123 0.00073 0.00197 2.88389 D156 2.59038 0.00000 -0.00028 -0.00011 -0.00039 2.58999 D157 -0.60228 -0.00001 -0.00031 0.00004 -0.00027 -0.60255 D158 -1.32269 0.00001 0.00138 0.00068 0.00206 -1.32063 D159 2.93759 0.00000 0.00012 -0.00037 -0.00025 2.93734 D160 0.83972 0.00000 0.00001 -0.00043 -0.00041 0.83931 D161 -1.31440 0.00000 0.00010 -0.00039 -0.00028 -1.31468 D162 0.92544 0.00000 0.00002 -0.00027 -0.00025 0.92519 D163 -1.17242 0.00000 -0.00008 -0.00033 -0.00041 -1.17284 D164 2.95664 0.00000 0.00001 -0.00029 -0.00029 2.95635 D165 -1.19068 -0.00002 -0.00010 -0.00042 -0.00052 -1.19120 D166 2.99465 -0.00002 -0.00021 -0.00048 -0.00068 2.99396 D167 0.84052 -0.00002 -0.00012 -0.00044 -0.00056 0.83997 D168 -1.02695 -0.00001 -0.00037 0.00006 -0.00030 -1.02725 D169 -3.11069 -0.00001 -0.00032 0.00007 -0.00025 -3.11094 D170 1.09515 0.00000 -0.00035 0.00021 -0.00015 1.09500 D171 -0.67032 -0.00001 -0.00057 -0.00013 -0.00070 -0.67102 D172 1.48223 -0.00001 -0.00074 -0.00012 -0.00086 1.48137 D173 -2.79985 -0.00001 -0.00049 -0.00026 -0.00075 -2.80060 D174 -0.94412 -0.00001 0.00000 0.00027 0.00026 -0.94386 D175 1.11218 0.00000 -0.00003 0.00034 0.00031 1.11249 D176 -3.07186 0.00000 -0.00010 0.00039 0.00029 -3.07157 D177 1.16259 -0.00001 0.00007 0.00031 0.00037 1.16296 D178 -3.06429 0.00000 0.00004 0.00038 0.00042 -3.06387 D179 -0.96514 0.00000 -0.00003 0.00043 0.00040 -0.96475 D180 -3.02984 0.00000 0.00006 0.00028 0.00034 -3.02950 D181 -0.97354 0.00000 0.00003 0.00036 0.00039 -0.97315 D182 1.12561 0.00000 -0.00003 0.00040 0.00037 1.12597 D183 1.46771 0.00001 0.00145 0.00039 0.00184 1.46955 D184 -2.73239 0.00002 0.00148 0.00043 0.00192 -2.73047 D185 -0.67012 0.00001 0.00153 0.00042 0.00196 -0.66816 D186 -1.05656 0.00000 0.00020 -0.00019 0.00001 -1.05655 D187 0.98982 0.00000 0.00015 -0.00008 0.00007 0.98988 D188 3.09111 0.00000 0.00016 -0.00007 0.00009 3.09121 D189 -3.11580 0.00000 0.00028 -0.00027 0.00001 -3.11579 D190 -1.06942 0.00000 0.00023 -0.00016 0.00007 -1.06935 D191 1.03187 0.00000 0.00024 -0.00015 0.00010 1.03197 D192 1.08214 0.00000 0.00015 -0.00023 -0.00008 1.08206 D193 3.12851 -0.00001 0.00010 -0.00011 -0.00001 3.12850 D194 -1.05337 0.00000 0.00012 -0.00011 0.00001 -1.05336 D195 -0.90503 0.00000 -0.00005 0.00001 -0.00004 -0.90507 D196 -3.03890 0.00000 -0.00002 0.00001 -0.00001 -3.03891 D197 1.17828 0.00000 -0.00016 0.00006 -0.00010 1.17818 D198 -0.17721 -0.00002 -0.00047 -0.00049 -0.00097 -0.17817 D199 3.01344 -0.00001 -0.00045 -0.00063 -0.00108 3.01235 D200 -2.69068 0.00000 -0.00132 -0.00039 -0.00170 -2.69239 D201 -1.66855 0.00001 -0.00088 -0.00087 -0.00175 -1.67030 D202 -1.98865 0.00002 -0.00083 -0.00072 -0.00156 -1.99021 D203 -2.29811 0.00001 -0.00070 -0.00070 -0.00139 -2.29950 D204 0.79360 0.00000 -0.00001 -0.00038 -0.00039 0.79321 D205 0.47350 0.00000 0.00004 -0.00023 -0.00019 0.47331 D206 0.16403 0.00000 0.00018 -0.00020 -0.00003 0.16401 D207 1.11549 -0.00002 -0.00100 0.00024 -0.00075 1.11473 D208 -3.10469 -0.00003 -0.00109 0.00020 -0.00090 -3.10559 D209 -1.04548 0.00000 -0.00080 0.00026 -0.00054 -1.04602 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.011888 0.001800 NO RMS Displacement 0.002074 0.001200 NO Predicted change in Energy=-1.418892D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 02:24:28 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.889672 0.002173 1.549117 2 6 0 -3.442829 -1.364094 -0.310861 3 6 0 -4.505195 -0.597541 -1.117912 4 6 0 -4.573306 0.880803 -0.690126 5 6 0 -4.313710 1.020381 0.791475 6 1 0 -5.465703 -1.071123 -0.869971 7 1 0 -3.778689 1.421391 -1.221594 8 1 0 -4.428299 2.005619 1.234847 9 1 0 -3.455308 -2.425690 -0.562440 10 8 0 -3.698270 -1.285959 1.090715 11 8 0 -2.128619 -0.827872 -0.467033 12 8 0 -4.312044 -0.791141 -2.499541 13 1 0 -3.689542 -0.123290 -2.841719 14 8 0 -5.756349 1.535557 -1.109063 15 1 0 -6.518718 1.087271 -0.707196 16 6 0 -3.398421 0.181777 2.964096 17 8 0 -3.910192 -0.539770 3.949650 18 8 0 -2.490831 0.970355 3.185602 19 6 0 -5.049354 -1.407573 3.737095 20 1 0 -5.806177 -0.910187 3.125342 21 1 0 -4.727240 -2.336921 3.264929 22 1 0 -5.444876 -1.603045 4.732764 23 6 0 -0.332321 -0.201616 -1.833308 24 6 0 0.981072 -0.935363 0.102528 25 6 0 0.971168 -2.254344 -0.675063 26 6 0 -0.491654 -2.607787 -1.040901 27 6 0 -1.294015 -1.351147 -1.518905 28 1 0 0.334921 -0.510781 -2.647458 29 1 0 1.347181 -3.041679 -0.012207 30 1 0 -0.435271 -3.324182 -1.863949 31 1 0 -1.903699 -1.582353 -2.393229 32 1 0 0.355346 -1.075126 0.996884 33 8 0 0.434196 0.146015 -0.673368 34 8 0 2.202467 -0.517358 0.641801 35 8 0 1.730281 -2.174797 -1.869961 36 1 0 2.655939 -2.390544 -1.633356 37 8 0 -1.152736 -3.266871 0.023561 38 1 0 -1.438798 -2.592354 0.662270 39 6 0 -1.111588 1.019140 -2.316336 40 8 0 -0.741699 2.169887 -1.736636 41 8 0 -1.972352 0.939136 -3.170256 42 6 0 -1.341291 3.373806 -2.287808 43 1 0 -0.828662 4.196883 -1.791750 44 1 0 -1.181177 3.407800 -3.366509 45 1 0 -2.413970 3.395235 -2.081867 46 6 0 3.717960 1.339153 0.272384 47 6 0 5.273477 0.445851 1.812428 48 6 0 4.987040 -0.995625 1.336406 49 6 0 4.462342 -0.987601 -0.099026 50 6 0 3.248092 -0.059095 -0.219104 51 1 0 4.554451 1.658626 -0.356205 52 1 0 4.238397 -1.460051 1.987053 53 1 0 5.254643 -0.593188 -0.751058 54 1 0 2.904655 -0.013985 -1.255819 55 1 0 5.450015 0.473453 2.895843 56 8 0 4.144474 1.268424 1.623596 57 8 0 6.367961 0.979950 1.105374 58 1 0 7.009395 0.254141 0.996567 59 8 0 6.196224 -1.763231 1.298103 60 1 0 6.378035 -2.119319 2.182436 61 8 0 4.107917 -2.301297 -0.516538 62 1 0 4.873424 -2.873726 -0.335975 63 6 0 2.581060 2.358505 0.214485 64 8 0 2.420728 3.087411 -0.901106 65 8 0 1.784385 2.498811 1.119463 66 6 0 3.388020 3.115711 -1.969139 67 1 0 3.497181 2.134121 -2.439376 68 1 0 2.984154 3.819181 -2.697052 69 1 0 4.355736 3.479960 -1.613687 70 19 0 -0.695360 1.776854 1.314318 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1415403 0.0577188 0.0559322 Leave Link 202 at Fri Oct 17 02:24:28 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5994.5473528336 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 02:24:28 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= 668 RedAO= T EigKep= 1.11D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 653 654 654 654 654 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 02:24:30 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 02:24:30 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.000199 0.000096 -0.000104 Rot= 1.000000 -0.000010 -0.000012 -0.000017 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Oct 17 02:24:31 2014, MaxMem= 1048576000 cpu: 8.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99775989316 DIIS: error= 1.73D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99775989316 IErMin= 1 ErrMin= 1.73D-04 ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 1.31D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=8.93D-06 MaxDP=6.26D-04 OVMax= 6.78D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.93D-06 CP: 1.00D+00 E= -2771.99778447742 Delta-E= -0.000024584255 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99778447742 IErMin= 2 ErrMin= 1.90D-05 ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-07 BMatP= 1.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-01 0.105D+01 Coeff: -0.508D-01 0.105D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=1.59D-04 DE=-2.46D-05 OVMax= 2.07D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.13D-06 CP: 1.00D+00 1.06D+00 E= -2771.99778411548 Delta-E= 0.000000361941 Rises=F Damp=F DIIS: error= 2.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99778447742 IErMin= 2 ErrMin= 1.90D-05 ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 3.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-01 0.704D+00 0.349D+00 Coeff: -0.536D-01 0.704D+00 0.349D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=1.25D-04 DE= 3.62D-07 OVMax= 1.49D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.44D-07 CP: 1.00D+00 1.09D+00 4.44D-01 E= -2771.99778488904 Delta-E= -0.000000773560 Rises=F Damp=F DIIS: error= 4.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99778488904 IErMin= 4 ErrMin= 4.02D-06 ErrMax= 4.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 3.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-01 0.257D+00 0.166D+00 0.600D+00 Coeff: -0.217D-01 0.257D+00 0.166D+00 0.600D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=2.59D-05 DE=-7.74D-07 OVMax= 2.43D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.06D-07 CP: 1.00D+00 1.09D+00 4.54D-01 7.66D-01 E= -2771.99778490013 Delta-E= -0.000000011094 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99778490013 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-09 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-02 0.699D-01 0.578D-01 0.377D+00 0.502D+00 Coeff: -0.654D-02 0.699D-01 0.578D-01 0.377D+00 0.502D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=8.15D-06 DE=-1.11D-08 OVMax= 8.33D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 6.34D-08 CP: 1.00D+00 1.09D+00 4.57D-01 8.22D-01 6.44D-01 E= -2771.99778490365 Delta-E= -0.000000003525 Rises=F Damp=F DIIS: error= 3.16D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99778490365 IErMin= 6 ErrMin= 3.16D-07 ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-10 BMatP= 5.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.964D-03 0.751D-02 0.113D-01 0.119D+00 0.243D+00 0.620D+00 Coeff: -0.964D-03 0.751D-02 0.113D-01 0.119D+00 0.243D+00 0.620D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.07D-08 MaxDP=2.92D-06 DE=-3.53D-09 OVMax= 3.74D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.01D-08 CP: 1.00D+00 1.09D+00 4.60D-01 8.38D-01 6.84D-01 CP: 7.04D-01 E= -2771.99778490394 Delta-E= -0.000000000284 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99778490394 IErMin= 7 ErrMin= 1.55D-07 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-11 BMatP= 2.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-03-0.464D-02-0.426D-03 0.253D-01 0.868D-01 0.376D+00 Coeff-Com: 0.517D+00 Coeff: 0.249D-03-0.464D-02-0.426D-03 0.253D-01 0.868D-01 0.376D+00 Coeff: 0.517D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.55D-06 DE=-2.84D-10 OVMax= 2.21D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.18D-09 CP: 1.00D+00 1.09D+00 4.61D-01 8.39D-01 6.89D-01 CP: 7.75D-01 5.76D-01 E= -2771.99778490379 Delta-E= 0.000000000153 Rises=F Damp=F DIIS: error= 4.06D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2771.99778490394 IErMin= 8 ErrMin= 4.06D-08 ErrMax= 4.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-12 BMatP= 5.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.348D-02-0.126D-02 0.429D-02 0.294D-01 0.165D+00 Coeff-Com: 0.305D+00 0.501D+00 Coeff: 0.233D-03-0.348D-02-0.126D-02 0.429D-02 0.294D-01 0.165D+00 Coeff: 0.305D+00 0.501D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.01D-09 MaxDP=4.17D-07 DE= 1.53D-10 OVMax= 6.25D-07 SCF Done: E(RB3LYP) = -2771.99778490 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0072 KE= 2.752221414663D+03 PE=-1.846796997029D+04 EE= 6.949203417888D+03 Leave Link 502 at Fri Oct 17 02:26:45 2014, MaxMem= 1048576000 cpu: 1072.5 (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 Fri Oct 17 02:26:46 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 02:26:46 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Fri Oct 17 02:27:41 2014, MaxMem= 1048576000 cpu: 438.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.20384926D-01 4.04968821D-01 6.90489883D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000407 0.000007002 0.000017006 2 6 0.000061068 -0.000018761 -0.000040168 3 6 -0.000020280 0.000001810 0.000004319 4 6 -0.000007257 0.000024376 -0.000038239 5 6 -0.000007709 0.000008581 -0.000015648 6 1 -0.000003563 0.000018566 -0.000011702 7 1 -0.000017436 -0.000011698 0.000024312 8 1 -0.000000709 -0.000018526 0.000017565 9 1 0.000006963 0.000023785 0.000005636 10 8 -0.000016381 0.000050591 0.000028734 11 8 -0.000031588 -0.000031376 -0.000010608 12 8 -0.000002712 -0.000021881 0.000011054 13 1 0.000004035 0.000020149 -0.000012662 14 8 0.000044034 -0.000030594 -0.000011900 15 1 -0.000014249 0.000003731 0.000010508 16 6 0.000060867 -0.000112627 -0.000069125 17 8 0.000062238 0.000010596 0.000005247 18 8 -0.000038401 0.000059427 0.000021557 19 6 -0.000058496 -0.000020225 0.000002191 20 1 0.000000508 -0.000008068 -0.000004955 21 1 -0.000002922 0.000009343 0.000015501 22 1 -0.000008622 0.000005813 -0.000003597 23 6 0.000017242 -0.000000424 0.000108985 24 6 -0.000042534 -0.000017837 0.000041278 25 6 0.000068881 0.000018246 -0.000065101 26 6 -0.000023756 -0.000016446 -0.000020362 27 6 -0.000011684 -0.000006477 -0.000007314 28 1 -0.000000775 0.000015372 -0.000006117 29 1 -0.000005716 0.000007489 -0.000006703 30 1 -0.000006461 0.000006045 0.000018915 31 1 0.000014678 0.000024718 0.000002169 32 1 0.000007700 -0.000019745 -0.000020061 33 8 0.000020428 0.000016003 -0.000124107 34 8 -0.000017268 0.000048071 0.000063487 35 8 -0.000055430 -0.000031858 0.000035769 36 1 0.000002928 0.000021706 0.000016446 37 8 0.000022440 0.000004511 -0.000012743 38 1 -0.000020754 0.000004365 0.000003229 39 6 -0.000007532 -0.000038523 -0.000079856 40 8 -0.000072763 -0.000002558 -0.000065934 41 8 0.000030523 0.000017202 0.000037919 42 6 0.000065821 -0.000020603 -0.000073738 43 1 -0.000000122 0.000004075 0.000000764 44 1 -0.000035844 0.000027570 0.000006504 45 1 0.000008786 -0.000017350 0.000063214 46 6 -0.000049189 -0.000073304 0.000006606 47 6 0.000000529 -0.000052789 0.000031304 48 6 0.000015683 0.000011846 -0.000019445 49 6 0.000011144 -0.000007042 0.000010653 50 6 0.000025024 0.000009179 -0.000029655 51 1 -0.000021081 -0.000015684 0.000024975 52 1 0.000006863 0.000012723 -0.000004413 53 1 -0.000003003 -0.000006928 0.000010867 54 1 0.000010107 -0.000003315 0.000013295 55 1 -0.000007812 0.000006028 -0.000010913 56 8 0.000012396 0.000023969 -0.000006582 57 8 -0.000020172 0.000001926 -0.000005732 58 1 -0.000002720 0.000001953 0.000005970 59 8 -0.000005504 0.000012568 -0.000002997 60 1 -0.000001715 -0.000012482 0.000008767 61 8 0.000005723 0.000031609 0.000000969 62 1 0.000013179 -0.000012946 0.000001885 63 6 0.000060635 0.000047617 -0.000021654 64 8 -0.000060326 0.000028226 0.000046517 65 8 -0.000066334 -0.000041941 0.000027767 66 6 0.000036498 0.000013331 -0.000015587 67 1 -0.000001758 -0.000002706 0.000001036 68 1 0.000003539 -0.000005017 0.000001542 69 1 -0.000010733 0.000005042 -0.000010834 70 19 0.000080445 0.000014572 0.000073989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124107 RMS 0.000031397 Leave Link 716 at Fri Oct 17 02:27:41 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 0.000117613 RMS 0.000019178 Search for a local minimum. Step number 37 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19178D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -2.02D-06 DEPred=-1.42D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 1.5205D+00 8.4911D-02 Trust test= 1.43D+00 RLast= 2.83D-02 DXMaxT set to 9.04D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 1 0 -1 0 0 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00062 0.00141 0.00289 0.00349 0.00513 Eigenvalues --- 0.00547 0.00624 0.00764 0.00840 0.00892 Eigenvalues --- 0.01053 0.01192 0.01299 0.01343 0.01411 Eigenvalues --- 0.01461 0.01487 0.01552 0.01573 0.01610 Eigenvalues --- 0.01665 0.01735 0.01771 0.01951 0.02014 Eigenvalues --- 0.02105 0.02155 0.02281 0.02386 0.02462 Eigenvalues --- 0.02645 0.02691 0.02850 0.03007 0.03128 Eigenvalues --- 0.03418 0.03424 0.03613 0.03754 0.03917 Eigenvalues --- 0.04027 0.04125 0.04221 0.04483 0.04580 Eigenvalues --- 0.04709 0.04746 0.04903 0.05000 0.05010 Eigenvalues --- 0.05140 0.05167 0.05224 0.05299 0.05336 Eigenvalues --- 0.05569 0.05647 0.05782 0.05911 0.06309 Eigenvalues --- 0.06535 0.06591 0.06630 0.06661 0.06977 Eigenvalues --- 0.07059 0.07152 0.07166 0.07397 0.07423 Eigenvalues --- 0.07759 0.07896 0.07938 0.08520 0.08858 Eigenvalues --- 0.09068 0.09225 0.09549 0.09691 0.10038 Eigenvalues --- 0.10139 0.10322 0.10333 0.10789 0.10851 Eigenvalues --- 0.11113 0.11375 0.12060 0.12398 0.13046 Eigenvalues --- 0.13411 0.14109 0.14729 0.15424 0.15648 Eigenvalues --- 0.15866 0.15946 0.15984 0.15999 0.16001 Eigenvalues --- 0.16004 0.16014 0.16033 0.16046 0.16080 Eigenvalues --- 0.16210 0.16382 0.16539 0.16622 0.16780 Eigenvalues --- 0.17212 0.18396 0.18452 0.18607 0.18795 Eigenvalues --- 0.19151 0.19547 0.19781 0.20572 0.20768 Eigenvalues --- 0.20959 0.21609 0.22570 0.22858 0.23282 Eigenvalues --- 0.24099 0.24480 0.24911 0.24977 0.25400 Eigenvalues --- 0.25934 0.26087 0.26751 0.26856 0.27088 Eigenvalues --- 0.27190 0.27302 0.28104 0.28992 0.30028 Eigenvalues --- 0.30793 0.31349 0.31418 0.31507 0.31643 Eigenvalues --- 0.31732 0.31782 0.31807 0.31819 0.31852 Eigenvalues --- 0.31859 0.31999 0.32061 0.32296 0.33310 Eigenvalues --- 0.33652 0.33838 0.33923 0.34002 0.34065 Eigenvalues --- 0.34104 0.34207 0.34363 0.34403 0.34495 Eigenvalues --- 0.34545 0.35473 0.37075 0.38109 0.38611 Eigenvalues --- 0.39650 0.39790 0.41351 0.41740 0.41999 Eigenvalues --- 0.42332 0.43250 0.43532 0.43711 0.43960 Eigenvalues --- 0.44482 0.44751 0.45139 0.45483 0.45552 Eigenvalues --- 0.46218 0.47271 0.47785 0.50309 0.54494 Eigenvalues --- 0.55687 0.55786 0.56940 0.57552 0.57731 Eigenvalues --- 0.57826 0.58071 0.58225 0.63231 0.66857 Eigenvalues --- 0.80972 0.98106 1.00304 2.23624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-3.47595648D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.40D-06 SmlDif= 1.00D-05 RMS Error= 0.6308918415D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.54827 -0.41487 -0.32861 0.14896 0.04625 Iteration 1 RMS(Cart)= 0.00196817 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 ITry= 1 IFail=0 DXMaxC= 1.03D-02 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52869 0.00000 0.00008 -0.00001 0.00007 2.52876 R2 2.60895 -0.00004 -0.00014 0.00001 -0.00013 2.60882 R3 2.85076 -0.00001 0.00002 -0.00005 -0.00003 2.85074 R4 2.90769 0.00002 0.00002 -0.00002 0.00000 2.90770 R5 2.06182 -0.00003 0.00002 -0.00003 -0.00001 2.06181 R6 2.69627 0.00002 0.00002 0.00006 0.00008 2.69635 R7 2.69846 -0.00005 -0.00013 -0.00004 -0.00017 2.69829 R8 2.91112 -0.00001 0.00003 0.00001 0.00004 2.91117 R9 2.07726 -0.00001 0.00002 -0.00002 -0.00001 2.07726 R10 2.66156 0.00000 -0.00003 -0.00003 -0.00007 2.66149 R11 2.85468 0.00001 -0.00002 0.00002 0.00000 2.85469 R12 2.07535 -0.00003 0.00007 -0.00004 0.00003 2.07538 R13 2.67502 -0.00004 -0.00010 -0.00002 -0.00012 2.67489 R14 2.05312 -0.00001 0.00001 -0.00001 0.00000 2.05312 R15 2.72331 -0.00002 -0.00001 -0.00004 -0.00005 2.72327 R16 1.84248 0.00002 -0.00002 0.00003 0.00001 1.84249 R17 1.83572 0.00001 -0.00001 0.00001 0.00001 1.83573 R18 2.50263 0.00002 0.00002 -0.00001 0.00002 2.50264 R19 2.31029 0.00002 0.00004 0.00002 0.00005 2.31035 R20 2.73583 0.00005 0.00004 0.00006 0.00010 2.73593 R21 2.06527 0.00000 -0.00001 0.00000 -0.00001 2.06526 R22 2.06178 -0.00002 0.00000 -0.00002 -0.00002 2.06176 R23 2.05798 0.00000 0.00001 -0.00001 0.00000 2.05798 R24 2.89389 -0.00002 -0.00008 0.00002 -0.00006 2.89383 R25 2.07322 0.00000 0.00004 -0.00001 0.00002 2.07325 R26 2.70822 -0.00007 -0.00005 -0.00008 -0.00013 2.70809 R27 2.88505 -0.00002 0.00015 0.00000 0.00015 2.88520 R28 2.89348 0.00001 0.00009 -0.00005 0.00004 2.89352 R29 2.07951 -0.00002 0.00002 -0.00003 -0.00001 2.07950 R30 2.71915 0.00003 -0.00003 -0.00002 -0.00005 2.71910 R31 2.64383 0.00003 -0.00012 0.00006 -0.00006 2.64377 R32 2.92670 0.00002 -0.00011 0.00006 -0.00005 2.92665 R33 2.07066 -0.00001 -0.00001 -0.00002 -0.00003 2.07063 R34 2.67939 -0.00007 0.00005 -0.00011 -0.00006 2.67933 R35 2.95874 -0.00002 -0.00007 0.00004 -0.00004 2.95871 R36 2.06474 -0.00002 0.00003 -0.00002 0.00001 2.06476 R37 2.67548 -0.00001 0.00000 0.00001 0.00001 2.67549 R38 2.06111 -0.00002 0.00003 -0.00001 0.00002 2.06113 R39 2.70204 0.00002 -0.00008 0.00005 -0.00003 2.70201 R40 1.85094 0.00000 -0.00002 -0.00001 -0.00003 1.85091 R41 1.83678 0.00001 -0.00001 0.00002 0.00001 1.83680 R42 2.53328 -0.00002 -0.00013 -0.00005 -0.00017 2.53311 R43 2.29623 -0.00005 0.00003 0.00000 0.00003 2.29626 R44 7.05276 0.00004 0.00256 0.00220 0.00476 7.05752 R45 2.74675 -0.00002 0.00015 -0.00004 0.00011 2.74687 R46 5.81377 0.00006 0.00344 0.00264 0.00608 5.81985 R47 2.05826 0.00000 -0.00002 0.00000 -0.00002 2.05824 R48 2.06178 -0.00001 -0.00001 -0.00003 -0.00004 2.06175 R49 2.06449 0.00000 -0.00001 0.00002 0.00002 2.06450 R50 7.54538 0.00001 0.00291 0.00231 0.00523 7.55061 R51 2.93816 -0.00003 0.00014 -0.00010 0.00004 2.93820 R52 2.06742 -0.00003 0.00005 -0.00004 0.00001 2.06743 R53 2.68094 0.00000 -0.00002 0.00005 0.00003 2.68097 R54 2.88762 0.00001 -0.00013 0.00004 -0.00010 2.88752 R55 2.91930 -0.00003 0.00000 -0.00005 -0.00006 2.91925 R56 2.07502 -0.00001 -0.00001 -0.00001 -0.00002 2.07499 R57 2.66373 0.00000 -0.00007 0.00003 -0.00005 2.66368 R58 2.66115 -0.00001 0.00009 -0.00004 0.00006 2.66121 R59 2.88815 -0.00002 0.00008 -0.00008 -0.00001 2.88815 R60 2.06966 -0.00001 0.00000 -0.00002 -0.00002 2.06964 R61 2.70753 -0.00001 0.00009 -0.00001 0.00009 2.70762 R62 2.89748 0.00002 -0.00002 0.00003 0.00002 2.89749 R63 2.07737 -0.00001 0.00001 -0.00001 0.00000 2.07737 R64 2.68961 -0.00002 -0.00001 -0.00001 -0.00002 2.68959 R65 2.06557 -0.00001 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3.12868 0.00000 -0.00012 -0.00007 -0.00019 3.12849 D144 -1.07096 0.00002 -0.00022 -0.00018 -0.00041 -1.07136 D145 -3.13075 0.00001 -0.00012 -0.00020 -0.00032 -3.13107 D146 1.05773 0.00001 -0.00017 -0.00014 -0.00030 1.05743 D147 1.11557 -0.00001 0.00039 -0.00014 0.00025 1.11582 D148 -0.95926 0.00001 0.00037 -0.00001 0.00037 -0.95889 D149 -3.05188 0.00002 0.00036 0.00005 0.00041 -3.05147 D150 -1.58832 0.00001 0.00014 -0.00011 0.00002 -1.58830 D151 1.50233 -0.00002 0.00015 -0.00031 -0.00016 1.50216 D152 0.78425 0.00001 0.00062 0.00068 0.00129 0.78554 D153 0.51133 0.00002 0.00015 -0.00012 0.00003 0.51136 D154 -2.68121 -0.00001 0.00016 -0.00032 -0.00016 -2.68137 D155 2.88389 0.00001 0.00063 0.00067 0.00130 2.88520 D156 2.58999 0.00001 0.00022 -0.00020 0.00001 2.59000 D157 -0.60255 -0.00002 0.00023 -0.00041 -0.00018 -0.60272 D158 -1.32063 0.00000 0.00070 0.00058 0.00128 -1.31935 D159 2.93734 0.00000 0.00000 0.00029 0.00029 2.93763 D160 0.83931 0.00000 -0.00008 0.00039 0.00031 0.83962 D161 -1.31468 0.00000 -0.00003 0.00037 0.00034 -1.31435 D162 0.92519 -0.00001 0.00001 0.00016 0.00017 0.92536 D163 -1.17284 -0.00001 -0.00007 0.00026 0.00018 -1.17265 D164 2.95635 -0.00001 -0.00002 0.00024 0.00021 2.95657 D165 -1.19120 0.00001 -0.00011 0.00043 0.00032 -1.19087 D166 2.99396 0.00001 -0.00019 0.00053 0.00034 2.99430 D167 0.83997 0.00001 -0.00014 0.00051 0.00037 0.84033 D168 -1.02725 0.00001 -0.00032 0.00014 -0.00019 -1.02744 D169 -3.11094 0.00000 -0.00031 0.00002 -0.00029 -3.11123 D170 1.09500 0.00000 -0.00026 -0.00008 -0.00034 1.09466 D171 -0.67102 0.00000 -0.00041 -0.00009 -0.00049 -0.67151 D172 1.48137 0.00001 -0.00043 0.00001 -0.00042 1.48095 D173 -2.80060 -0.00001 -0.00035 0.00006 -0.00029 -2.80090 D174 -0.94386 0.00001 0.00010 -0.00038 -0.00028 -0.94414 D175 1.11249 0.00001 0.00011 -0.00046 -0.00035 1.11213 D176 -3.07157 0.00000 0.00005 -0.00047 -0.00042 -3.07200 D177 1.16296 0.00000 0.00014 -0.00047 -0.00034 1.16263 D178 -3.06387 0.00000 0.00014 -0.00055 -0.00041 -3.06428 D179 -0.96475 -0.00001 0.00008 -0.00056 -0.00048 -0.96523 D180 -3.02950 0.00000 0.00012 -0.00043 -0.00030 -3.02981 D181 -0.97315 0.00000 0.00013 -0.00050 -0.00037 -0.97353 D182 1.12597 -0.00001 0.00007 -0.00052 -0.00045 1.12553 D183 1.46955 0.00000 0.00115 0.00037 0.00152 1.47107 D184 -2.73047 0.00001 0.00116 0.00033 0.00149 -2.72899 D185 -0.66816 0.00001 0.00120 0.00036 0.00156 -0.66660 D186 -1.05655 0.00002 -0.00013 0.00045 0.00033 -1.05622 D187 0.98988 0.00000 -0.00012 0.00038 0.00026 0.99014 D188 3.09121 0.00000 -0.00008 0.00033 0.00025 3.09146 D189 -3.11579 0.00001 -0.00010 0.00057 0.00047 -3.11532 D190 -1.06935 0.00000 -0.00010 0.00049 0.00040 -1.06896 D191 1.03197 0.00000 -0.00005 0.00044 0.00039 1.03236 D192 1.08206 0.00001 -0.00014 0.00056 0.00042 1.08249 D193 3.12850 0.00000 -0.00013 0.00048 0.00035 3.12885 D194 -1.05336 0.00000 -0.00009 0.00043 0.00035 -1.05302 D195 -0.90507 0.00000 0.00027 -0.00027 0.00000 -0.90507 D196 -3.03891 0.00000 0.00019 -0.00024 -0.00005 -3.03896 D197 1.17818 0.00000 0.00016 -0.00029 -0.00012 1.17806 D198 -0.17817 -0.00002 -0.00072 0.00000 -0.00072 -0.17890 D199 3.01235 0.00001 -0.00073 0.00020 -0.00053 3.01182 D200 -2.69239 0.00001 -0.00087 -0.00005 -0.00091 -2.69330 D201 -1.67030 -0.00001 -0.00046 -0.00068 -0.00114 -1.67145 D202 -1.99021 -0.00001 -0.00034 -0.00055 -0.00089 -1.99110 D203 -2.29950 -0.00001 -0.00023 -0.00053 -0.00076 -2.30026 D204 0.79321 0.00002 -0.00024 -0.00015 -0.00038 0.79283 D205 0.47331 0.00002 -0.00011 -0.00002 -0.00013 0.47317 D206 0.16401 0.00002 -0.00001 0.00001 0.00000 0.16401 D207 1.11473 0.00000 -0.00074 0.00013 -0.00061 1.11413 D208 -3.10559 -0.00001 -0.00085 0.00012 -0.00074 -3.10632 D209 -1.04602 -0.00001 -0.00059 0.00008 -0.00051 -1.04653 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.010254 0.001800 NO RMS Displacement 0.001970 0.001200 NO Predicted change in Energy=-8.337258D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 02:27:41 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.888605 0.000941 1.549028 2 6 0 -3.443527 -1.363669 -0.312310 3 6 0 -4.506017 -0.595989 -1.118127 4 6 0 -4.573144 0.882062 -0.689089 5 6 0 -4.312526 1.020064 0.792481 6 1 0 -5.466642 -1.069235 -0.870012 7 1 0 -3.778467 1.422692 -1.220455 8 1 0 -4.425973 2.004905 1.237030 9 1 0 -3.456555 -2.424965 -0.565099 10 8 0 -3.698251 -1.286875 1.089512 11 8 0 -2.129417 -0.827496 -0.468697 12 8 0 -4.313623 -0.788830 -2.499934 13 1 0 -3.690024 -0.121810 -2.841754 14 8 0 -5.756014 1.537738 -1.106855 15 1 0 -6.518381 1.090095 -0.704261 16 6 0 -3.396133 0.179770 2.963665 17 8 0 -3.906005 -0.543200 3.949172 18 8 0 -2.489498 0.969539 3.184993 19 6 0 -5.045575 -1.410778 3.737528 20 1 0 -5.803290 -0.912750 3.127413 21 1 0 -4.724258 -2.339708 3.264023 22 1 0 -5.439596 -1.607134 4.733619 23 6 0 -0.332512 -0.201814 -1.834214 24 6 0 0.980191 -0.934837 0.102298 25 6 0 0.970518 -2.254168 -0.674745 26 6 0 -0.492193 -2.607712 -1.040815 27 6 0 -1.294242 -1.351280 -1.519826 28 1 0 0.334818 -0.511101 -2.648264 29 1 0 1.346234 -3.041242 -0.011439 30 1 0 -0.435778 -3.324628 -1.863416 31 1 0 -1.903457 -1.582708 -2.394432 32 1 0 0.354051 -1.074227 0.996418 33 8 0 0.433825 0.146221 -0.674359 34 8 0 2.201458 -0.516860 0.641803 35 8 0 1.730153 -2.175000 -1.869299 36 1 0 2.655687 -2.390471 -1.632016 37 8 0 -1.153411 -3.265870 0.024143 38 1 0 -1.441124 -2.590677 0.661403 39 6 0 -1.111888 1.018802 -2.317667 40 8 0 -0.741366 2.169750 -1.738979 41 8 0 -1.973099 0.938404 -3.171122 42 6 0 -1.341519 3.373532 -2.289996 43 1 0 -0.826013 4.196744 -1.797176 44 1 0 -1.185609 3.405477 -3.369355 45 1 0 -2.413347 3.396494 -2.079784 46 6 0 3.717276 1.339366 0.272110 47 6 0 5.271870 0.446591 1.813350 48 6 0 4.985450 -0.995024 1.337836 49 6 0 4.461615 -0.987467 -0.097910 50 6 0 3.247385 -0.059047 -0.218949 51 1 0 4.554257 1.658270 -0.356126 52 1 0 4.236331 -1.458968 1.988259 53 1 0 5.254331 -0.593130 -0.749486 54 1 0 2.904348 -0.014414 -1.255808 55 1 0 5.448075 0.474704 2.896795 56 8 0 4.142997 1.269092 1.623612 57 8 0 6.366637 0.980268 1.106355 58 1 0 7.008168 0.254406 0.998473 59 8 0 6.194527 -1.762939 1.300650 60 1 0 6.374964 -2.119792 2.184950 61 8 0 4.107678 -2.301310 -0.515338 62 1 0 4.873211 -2.873521 -0.334157 63 6 0 2.580837 2.359085 0.212993 64 8 0 2.421503 3.087389 -0.902965 65 8 0 1.783569 2.499940 1.117441 66 6 0 3.390004 3.115296 -1.969932 67 1 0 3.500365 2.133385 -2.439215 68 1 0 2.986489 3.817749 -2.699006 69 1 0 4.357054 3.480378 -1.613516 70 19 0 -0.694400 1.777247 1.315278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1415083 0.0577402 0.0559395 Leave Link 202 at Fri Oct 17 02:27:41 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5994.6681772849 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 02:27:41 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= 668 RedAO= T EigKep= 1.11D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 653 654 654 654 654 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 02:27:43 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 02:27:43 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.000045 0.000104 -0.000192 Rot= 1.000000 -0.000011 -0.000004 -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 Fri Oct 17 02:27:44 2014, MaxMem= 1048576000 cpu: 8.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99776885628 DIIS: error= 1.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99776885628 IErMin= 1 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-06 BMatP= 9.20D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=7.51D-06 MaxDP=4.98D-04 OVMax= 5.23D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.51D-06 CP: 1.00D+00 E= -2771.99778590753 Delta-E= -0.000017051247 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99778590753 IErMin= 2 ErrMin= 1.53D-05 ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 9.20D-06 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= 0.203 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=1.17D-04 DE=-1.71D-05 OVMax= 1.65D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.76D-06 CP: 1.00D+00 1.06D+00 E= -2771.99778571541 Delta-E= 0.000000192122 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99778590753 IErMin= 2 ErrMin= 1.53D-05 ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-07 BMatP= 2.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-01 0.696D+00 0.356D+00 Coeff: -0.524D-01 0.696D+00 0.356D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=9.55D-05 DE= 1.92D-07 OVMax= 1.21D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.61D-07 CP: 1.00D+00 1.08D+00 4.60D-01 E= -2771.99778618290 Delta-E= -0.000000467488 Rises=F Damp=F DIIS: error= 3.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99778618290 IErMin= 4 ErrMin= 3.34D-06 ErrMax= 3.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 2.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-01 0.245D+00 0.174D+00 0.601D+00 Coeff: -0.206D-01 0.245D+00 0.174D+00 0.601D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=2.29D-05 DE=-4.67D-07 OVMax= 2.10D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 1.00D+00 1.09D+00 4.64D-01 7.30D-01 E= -2771.99778619241 Delta-E= -0.000000009510 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99778619241 IErMin= 5 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 1.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-02 0.664D-01 0.630D-01 0.368D+00 0.508D+00 Coeff: -0.615D-02 0.664D-01 0.630D-01 0.368D+00 0.508D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=9.02D-08 MaxDP=7.26D-06 DE=-9.51D-09 OVMax= 7.35D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.33D-08 CP: 1.00D+00 1.09D+00 4.74D-01 7.97D-01 6.52D-01 E= -2771.99778619473 Delta-E= -0.000000002321 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99778619473 IErMin= 6 ErrMin= 2.71D-07 ErrMax= 2.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 3.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.814D-02 0.144D-01 0.125D+00 0.257D+00 0.596D+00 Coeff: -0.102D-02 0.814D-02 0.144D-01 0.125D+00 0.257D+00 0.596D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=2.91D-06 DE=-2.32D-09 OVMax= 3.75D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 1.09D+00 4.76D-01 8.13D-01 6.95D-01 CP: 6.86D-01 E= -2771.99778619478 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99778619478 IErMin= 7 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-11 BMatP= 2.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-03-0.542D-02-0.537D-03 0.230D-01 0.863D-01 0.373D+00 Coeff-Com: 0.524D+00 Coeff: 0.301D-03-0.542D-02-0.537D-03 0.230D-01 0.863D-01 0.373D+00 Coeff: 0.524D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=1.41D-06 DE=-5.46D-11 OVMax= 2.00D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.27D-09 CP: 1.00D+00 1.09D+00 4.77D-01 8.13D-01 7.01D-01 CP: 7.72D-01 5.77D-01 E= -2771.99778619527 Delta-E= -0.000000000487 Rises=F Damp=F DIIS: error= 4.20D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99778619527 IErMin= 8 ErrMin= 4.20D-08 ErrMax= 4.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-12 BMatP= 5.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-03-0.390D-02-0.151D-02 0.259D-02 0.280D-01 0.165D+00 Coeff-Com: 0.303D+00 0.507D+00 Coeff: 0.261D-03-0.390D-02-0.151D-02 0.259D-02 0.280D-01 0.165D+00 Coeff: 0.303D+00 0.507D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.41D-09 MaxDP=3.00D-07 DE=-4.87D-10 OVMax= 4.71D-07 SCF Done: E(RB3LYP) = -2771.99778620 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0072 KE= 2.752222359319D+03 PE=-1.846821340824D+04 EE= 6.949325085441D+03 Leave Link 502 at Fri Oct 17 02:29:58 2014, MaxMem= 1048576000 cpu: 1068.2 (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 Fri Oct 17 02:29:59 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 02:29:59 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 Fri Oct 17 02:30:54 2014, MaxMem= 1048576000 cpu: 438.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.22779604D-01 4.05551205D-01 6.93901012D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007495 0.000064305 0.000028499 2 6 0.000023018 -0.000020806 -0.000072800 3 6 -0.000013310 -0.000021675 0.000013494 4 6 0.000028534 -0.000004921 -0.000034774 5 6 -0.000008957 -0.000000216 0.000008904 6 1 -0.000001609 0.000017122 -0.000016266 7 1 -0.000021217 -0.000018597 0.000022126 8 1 -0.000008158 -0.000010285 -0.000001473 9 1 0.000018932 0.000015251 0.000021190 10 8 -0.000012913 0.000014328 0.000021409 11 8 -0.000001125 -0.000023889 0.000013519 12 8 -0.000008613 -0.000010025 0.000013854 13 1 0.000004479 0.000018209 -0.000020346 14 8 0.000017507 -0.000003595 -0.000003503 15 1 -0.000009818 -0.000001875 0.000003518 16 6 0.000014872 -0.000060204 -0.000046756 17 8 0.000048015 0.000002222 -0.000011905 18 8 -0.000030185 0.000010414 0.000036410 19 6 -0.000036395 -0.000019549 0.000002017 20 1 0.000001273 -0.000007061 -0.000007820 21 1 -0.000000478 0.000006735 0.000011432 22 1 -0.000005967 0.000006490 -0.000002468 23 6 0.000002723 0.000020503 0.000046933 24 6 -0.000061933 -0.000067875 0.000009355 25 6 0.000058168 0.000045804 -0.000056990 26 6 -0.000015591 -0.000007260 -0.000016249 27 6 -0.000051179 0.000004006 -0.000005975 28 1 0.000003268 0.000014291 0.000002727 29 1 0.000000562 0.000001095 -0.000000059 30 1 0.000000946 -0.000002798 0.000028616 31 1 0.000011124 0.000016974 0.000002578 32 1 0.000012060 -0.000011396 -0.000013680 33 8 0.000022114 0.000027779 -0.000076773 34 8 -0.000016483 0.000069682 0.000079184 35 8 -0.000061273 -0.000041416 0.000031252 36 1 0.000023680 0.000003338 -0.000006722 37 8 -0.000000926 -0.000004082 -0.000029148 38 1 -0.000005092 0.000003227 0.000004102 39 6 0.000013013 -0.000061501 -0.000077457 40 8 -0.000075235 0.000037632 -0.000058408 41 8 0.000029029 0.000018209 0.000042298 42 6 0.000077871 -0.000063932 -0.000048821 43 1 -0.000001585 0.000010370 0.000001898 44 1 -0.000032490 0.000032963 0.000003939 45 1 0.000004789 -0.000007975 0.000049363 46 6 -0.000021321 -0.000081918 0.000007949 47 6 0.000014400 -0.000057418 0.000003632 48 6 0.000029173 -0.000013566 -0.000005089 49 6 0.000025208 -0.000010523 0.000005668 50 6 0.000050602 0.000020132 -0.000026008 51 1 -0.000025430 -0.000021832 0.000035735 52 1 0.000004161 0.000005463 -0.000004464 53 1 -0.000010138 -0.000007844 0.000002910 54 1 0.000008484 -0.000000255 0.000010929 55 1 -0.000012784 0.000007468 -0.000007468 56 8 0.000002255 0.000053773 -0.000000394 57 8 -0.000017572 -0.000008457 0.000012189 58 1 0.000004261 0.000006885 0.000006826 59 8 -0.000028047 0.000021677 -0.000010232 60 1 0.000004834 -0.000000546 0.000008844 61 8 -0.000004391 0.000040521 0.000009883 62 1 0.000003969 -0.000014829 -0.000000458 63 6 0.000016620 -0.000009294 0.000074820 64 8 -0.000070169 0.000066779 0.000000295 65 8 0.000000303 -0.000018995 -0.000020080 66 6 0.000036270 0.000000484 -0.000028820 67 1 -0.000009915 -0.000005811 0.000009157 68 1 0.000013359 0.000013975 0.000009086 69 1 -0.000013936 0.000016194 -0.000028114 70 19 0.000056860 0.000007925 0.000042978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081918 RMS 0.000029065 Leave Link 716 at Fri Oct 17 02:30:54 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 0.000095370 RMS 0.000018500 Search for a local minimum. Step number 38 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18500D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -1.29D-06 DEPred=-8.34D-07 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 1.5205D+00 6.6136D-02 Trust test= 1.55D+00 RLast= 2.20D-02 DXMaxT set to 9.04D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 1 0 -1 0 0 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00055 0.00140 0.00293 0.00353 0.00474 Eigenvalues --- 0.00533 0.00566 0.00744 0.00812 0.00883 Eigenvalues --- 0.01023 0.01209 0.01292 0.01367 0.01411 Eigenvalues --- 0.01469 0.01497 0.01554 0.01573 0.01608 Eigenvalues --- 0.01671 0.01721 0.01770 0.01948 0.02008 Eigenvalues --- 0.02140 0.02176 0.02272 0.02315 0.02465 Eigenvalues --- 0.02575 0.02707 0.02851 0.02991 0.03127 Eigenvalues --- 0.03406 0.03505 0.03594 0.03752 0.03870 Eigenvalues --- 0.04008 0.04084 0.04213 0.04482 0.04581 Eigenvalues --- 0.04705 0.04748 0.04902 0.05005 0.05008 Eigenvalues --- 0.05136 0.05175 0.05225 0.05294 0.05336 Eigenvalues --- 0.05577 0.05659 0.05791 0.05900 0.06305 Eigenvalues --- 0.06488 0.06558 0.06619 0.06674 0.06977 Eigenvalues --- 0.07037 0.07162 0.07219 0.07365 0.07427 Eigenvalues --- 0.07589 0.07841 0.07931 0.08496 0.08860 Eigenvalues --- 0.09100 0.09146 0.09525 0.09703 0.10013 Eigenvalues --- 0.10146 0.10320 0.10332 0.10805 0.10850 Eigenvalues --- 0.11127 0.11412 0.12040 0.12296 0.13087 Eigenvalues --- 0.13427 0.13966 0.14710 0.15410 0.15640 Eigenvalues --- 0.15912 0.15969 0.15986 0.16000 0.16003 Eigenvalues --- 0.16010 0.16026 0.16032 0.16060 0.16105 Eigenvalues --- 0.16250 0.16466 0.16525 0.16612 0.17048 Eigenvalues --- 0.17207 0.18378 0.18448 0.18618 0.18790 Eigenvalues --- 0.19147 0.19503 0.19751 0.20209 0.20657 Eigenvalues --- 0.20968 0.21668 0.22546 0.23012 0.23330 Eigenvalues --- 0.24061 0.24487 0.24902 0.25047 0.25411 Eigenvalues --- 0.25969 0.26060 0.26760 0.26853 0.27132 Eigenvalues --- 0.27158 0.27379 0.28098 0.28944 0.30076 Eigenvalues --- 0.30799 0.31348 0.31421 0.31498 0.31629 Eigenvalues --- 0.31730 0.31786 0.31809 0.31824 0.31849 Eigenvalues --- 0.31859 0.31995 0.32061 0.32283 0.33141 Eigenvalues --- 0.33715 0.33857 0.33919 0.34012 0.34060 Eigenvalues --- 0.34092 0.34208 0.34334 0.34403 0.34494 Eigenvalues --- 0.34699 0.35466 0.37073 0.38024 0.38597 Eigenvalues --- 0.39648 0.40185 0.41417 0.41754 0.41988 Eigenvalues --- 0.42199 0.43027 0.43617 0.43665 0.43802 Eigenvalues --- 0.44490 0.44647 0.45147 0.45335 0.45569 Eigenvalues --- 0.45862 0.47267 0.47522 0.50283 0.54539 Eigenvalues --- 0.55691 0.56124 0.57038 0.57560 0.57731 Eigenvalues --- 0.57838 0.58060 0.58225 0.63845 0.67148 Eigenvalues --- 0.81979 0.98127 1.00170 2.32261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-2.89073143D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.00D-06 SmlDif= 1.00D-05 RMS Error= 0.5842640733D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.54576 -0.19941 -0.61397 0.20528 0.06234 Iteration 1 RMS(Cart)= 0.00199504 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 ITry= 1 IFail=0 DXMaxC= 1.04D-02 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52876 -0.00001 0.00006 -0.00001 0.00006 2.52882 R2 2.60882 0.00000 -0.00011 0.00003 -0.00008 2.60874 R3 2.85074 -0.00001 -0.00004 -0.00003 -0.00007 2.85067 R4 2.90770 0.00000 0.00001 -0.00004 -0.00003 2.90767 R5 2.06181 -0.00002 -0.00001 -0.00003 -0.00004 2.06178 R6 2.69635 0.00004 0.00005 0.00007 0.00012 2.69647 R7 2.69829 -0.00001 -0.00013 -0.00004 -0.00017 2.69812 R8 2.91117 -0.00001 0.00003 -0.00001 0.00003 2.91120 R9 2.07726 -0.00001 0.00000 -0.00002 -0.00002 2.07723 R10 2.66149 0.00000 -0.00005 -0.00001 -0.00006 2.66143 R11 2.85469 0.00002 0.00002 0.00002 0.00004 2.85473 R12 2.07538 -0.00004 0.00002 -0.00004 -0.00002 2.07536 R13 2.67489 -0.00001 -0.00013 0.00002 -0.00011 2.67478 R14 2.05312 -0.00001 0.00000 -0.00001 -0.00001 2.05311 R15 2.72327 0.00000 -0.00002 -0.00004 -0.00006 2.72320 R16 1.84249 0.00002 0.00001 0.00003 0.00003 1.84252 R17 1.83573 0.00001 0.00000 0.00001 0.00001 1.83574 R18 2.50264 0.00000 0.00001 -0.00002 0.00000 2.50264 R19 2.31035 -0.00001 0.00005 0.00000 0.00005 2.31040 R20 2.73593 0.00003 0.00009 0.00003 0.00012 2.73606 R21 2.06526 0.00000 -0.00001 0.00000 -0.00001 2.06524 R22 2.06176 -0.00001 -0.00002 -0.00001 -0.00004 2.06173 R23 2.05798 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.89383 0.00003 -0.00001 -0.00002 -0.00002 2.89381 R25 2.07325 0.00000 0.00003 -0.00001 0.00003 2.07328 R26 2.70809 -0.00003 -0.00016 -0.00003 -0.00019 2.70790 R27 2.88520 -0.00003 0.00013 -0.00008 0.00005 2.88525 R28 2.89352 0.00001 0.00008 0.00002 0.00010 2.89362 R29 2.07950 -0.00002 -0.00001 -0.00002 -0.00002 2.07948 R30 2.71910 0.00003 0.00001 -0.00005 -0.00004 2.71907 R31 2.64377 0.00006 -0.00004 0.00007 0.00003 2.64380 R32 2.92665 0.00002 -0.00001 0.00004 0.00003 2.92668 R33 2.07063 0.00000 -0.00001 0.00001 -0.00001 2.07062 R34 2.67933 -0.00004 -0.00010 -0.00001 -0.00010 2.67923 R35 2.95871 0.00000 -0.00002 0.00001 -0.00001 2.95870 R36 2.06476 -0.00002 0.00000 -0.00003 -0.00002 2.06474 R37 2.67549 -0.00001 -0.00001 0.00000 -0.00001 2.67548 R38 2.06113 -0.00001 0.00002 -0.00002 0.00000 2.06114 R39 2.70201 0.00004 0.00004 0.00002 0.00006 2.70207 R40 1.85091 0.00002 -0.00002 0.00003 0.00001 1.85093 R41 1.83680 0.00001 0.00000 0.00001 0.00001 1.83681 R42 2.53311 0.00000 -0.00009 -0.00005 -0.00015 2.53296 R43 2.29626 -0.00005 0.00000 0.00000 0.00000 2.29626 R44 7.05752 0.00003 0.00367 0.00207 0.00574 7.06326 R45 2.74687 -0.00004 0.00007 -0.00008 -0.00002 2.74685 R46 5.81985 0.00005 0.00360 0.00343 0.00703 5.82688 R47 2.05824 0.00001 -0.00001 0.00001 0.00000 2.05823 R48 2.06175 -0.00001 -0.00002 -0.00002 -0.00004 2.06170 R49 2.06450 0.00000 0.00001 0.00003 0.00003 2.06454 R50 7.55061 0.00000 0.00291 0.00281 0.00572 7.55633 R51 2.93820 -0.00004 0.00003 -0.00012 -0.00009 2.93811 R52 2.06743 -0.00004 0.00001 -0.00006 -0.00004 2.06739 R53 2.68097 0.00000 0.00000 0.00001 0.00001 2.68098 R54 2.88752 0.00002 -0.00006 0.00004 -0.00002 2.88750 R55 2.91925 -0.00002 -0.00005 0.00001 -0.00004 2.91920 R56 2.07499 -0.00001 -0.00002 -0.00002 -0.00004 2.07495 R57 2.66368 0.00002 -0.00003 0.00005 0.00001 2.66370 R58 2.66121 -0.00002 0.00006 -0.00001 0.00005 2.66125 R59 2.88815 -0.00001 0.00001 0.00002 0.00002 2.88817 R60 2.06964 -0.00001 -0.00001 -0.00002 -0.00002 2.06961 R61 2.70762 -0.00003 0.00004 -0.00003 0.00001 2.70763 R62 2.89749 0.00001 0.00000 0.00000 0.00000 2.89750 R63 2.07737 -0.00001 0.00000 -0.00002 -0.00002 2.07735 R64 2.68959 -0.00002 -0.00004 -0.00002 -0.00006 2.68953 R65 2.06555 -0.00001 -0.00001 -0.00002 -0.00003 2.06552 R66 1.84195 0.00000 0.00000 0.00000 0.00000 1.84195 R67 1.83400 0.00001 -0.00001 0.00000 0.00000 1.83399 R68 1.83828 0.00001 0.00001 0.00001 0.00002 1.83830 R69 2.53616 0.00010 -0.00017 0.00003 -0.00015 2.53601 R70 2.29390 -0.00004 0.00008 -0.00002 0.00006 2.29395 R71 6.62234 -0.00004 -0.00128 0.00031 -0.00097 6.62137 R72 2.72356 0.00005 0.00004 0.00005 0.00009 2.72365 R73 4.89207 -0.00001 -0.00148 -0.00081 -0.00229 4.88978 R74 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R75 2.05955 0.00000 -0.00001 0.00000 -0.00002 2.05954 R76 2.06621 -0.00002 0.00000 -0.00002 -0.00002 2.06619 A1 2.17236 -0.00002 0.00003 -0.00005 -0.00002 2.17234 A2 2.14517 0.00005 -0.00031 0.00010 -0.00022 2.14495 A3 1.95811 -0.00003 0.00024 -0.00002 0.00023 1.95834 A4 1.93449 0.00002 -0.00012 0.00011 -0.00001 1.93448 A5 1.94378 -0.00002 0.00002 -0.00003 -0.00001 1.94377 A6 1.97229 0.00002 -0.00016 -0.00004 -0.00019 1.97210 A7 1.85235 0.00000 0.00009 -0.00005 0.00004 1.85239 A8 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-0.00055 0.83907 D161 -1.31435 -0.00001 0.00000 -0.00051 -0.00052 -1.31486 D162 0.92536 -0.00001 0.00001 -0.00044 -0.00043 0.92493 D163 -1.17265 0.00000 -0.00002 -0.00050 -0.00051 -1.17317 D164 2.95657 -0.00001 -0.00002 -0.00046 -0.00047 2.95609 D165 -1.19087 0.00000 0.00000 -0.00060 -0.00060 -1.19147 D166 2.99430 0.00000 -0.00002 -0.00066 -0.00068 2.99361 D167 0.84033 0.00000 -0.00002 -0.00063 -0.00065 0.83969 D168 -1.02744 0.00001 -0.00007 0.00019 0.00012 -1.02732 D169 -3.11123 0.00000 -0.00013 0.00022 0.00009 -3.11114 D170 1.09466 0.00002 -0.00008 0.00035 0.00027 1.09493 D171 -0.67151 -0.00001 -0.00037 -0.00024 -0.00061 -0.67212 D172 1.48095 0.00000 -0.00030 -0.00033 -0.00063 1.48032 D173 -2.80090 -0.00001 -0.00030 -0.00047 -0.00077 -2.80167 D174 -0.94414 0.00000 -0.00011 0.00051 0.00039 -0.94375 D175 1.11213 0.00001 -0.00016 0.00063 0.00046 1.11260 D176 -3.07200 0.00001 -0.00021 0.00068 0.00047 -3.07153 D177 1.16263 0.00000 -0.00013 0.00056 0.00042 1.16305 D178 -3.06428 0.00000 -0.00018 0.00068 0.00049 -3.06379 D179 -0.96523 0.00000 -0.00023 0.00073 0.00050 -0.96473 D180 -3.02981 0.00000 -0.00012 0.00059 0.00047 -3.02934 D181 -0.97353 0.00000 -0.00017 0.00071 0.00054 -0.97299 D182 1.12553 0.00001 -0.00022 0.00076 0.00054 1.12607 D183 1.47107 0.00000 0.00094 0.00010 0.00104 1.47211 D184 -2.72899 0.00000 0.00091 0.00017 0.00108 -2.72791 D185 -0.66660 0.00000 0.00096 0.00017 0.00113 -0.66547 D186 -1.05622 0.00000 0.00008 -0.00033 -0.00024 -1.05647 D187 0.99014 0.00000 0.00010 -0.00023 -0.00013 0.99001 D188 3.09146 0.00000 0.00008 -0.00021 -0.00013 3.09132 D189 -3.11532 0.00000 0.00015 -0.00047 -0.00032 -3.11564 D190 -1.06896 0.00000 0.00017 -0.00037 -0.00020 -1.06916 D191 1.03236 0.00000 0.00015 -0.00036 -0.00021 1.03215 D192 1.08249 0.00000 0.00016 -0.00041 -0.00025 1.08224 D193 3.12885 0.00000 0.00018 -0.00031 -0.00014 3.12872 D194 -1.05302 0.00000 0.00015 -0.00030 -0.00014 -1.05316 D195 -0.90507 0.00000 0.00020 -0.00011 0.00009 -0.90498 D196 -3.03896 0.00000 0.00011 -0.00010 0.00001 -3.03895 D197 1.17806 0.00000 0.00012 -0.00004 0.00009 1.17814 D198 -0.17890 -0.00001 -0.00071 0.00060 -0.00011 -0.17900 D199 3.01182 0.00002 -0.00047 0.00038 -0.00010 3.01172 D200 -2.69330 0.00002 -0.00046 0.00025 -0.00020 -2.69350 D201 -1.67145 -0.00001 -0.00021 -0.00089 -0.00110 -1.67255 D202 -1.99110 -0.00001 -0.00002 -0.00075 -0.00077 -1.99186 D203 -2.30026 -0.00001 0.00005 -0.00072 -0.00066 -2.30092 D204 0.79283 0.00003 -0.00023 -0.00005 -0.00028 0.79255 D205 0.47317 0.00003 -0.00004 0.00010 0.00005 0.47323 D206 0.16401 0.00003 0.00003 0.00013 0.00016 0.16417 D207 1.11413 0.00000 -0.00049 0.00007 -0.00042 1.11371 D208 -3.10632 0.00000 -0.00058 0.00007 -0.00051 -3.10683 D209 -1.04653 -0.00002 -0.00041 -0.00001 -0.00042 -1.04695 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.010357 0.001800 NO RMS Displacement 0.001997 0.001200 NO Predicted change in Energy=-7.202520D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 02:30:54 2014, MaxMem= 1048576000 cpu: 3.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.887204 -0.000045 1.549187 2 6 0 -3.443903 -1.363241 -0.313511 3 6 0 -4.506573 -0.594527 -1.118075 4 6 0 -4.572510 0.883269 -0.687922 5 6 0 -4.311054 1.019896 0.793651 6 1 0 -5.467328 -1.067312 -0.869639 7 1 0 -3.777613 1.423722 -1.219116 8 1 0 -4.423539 2.004381 1.239222 9 1 0 -3.457389 -2.424286 -0.567245 10 8 0 -3.697861 -1.287574 1.088577 11 8 0 -2.129898 -0.827148 -0.470244 12 8 0 -4.315196 -0.786673 -2.500089 13 1 0 -3.690686 -0.120430 -2.841813 14 8 0 -5.755028 1.540045 -1.104748 15 1 0 -6.517539 1.093179 -0.701548 16 6 0 -3.393658 0.177800 2.963535 17 8 0 -3.901765 -0.546630 3.948880 18 8 0 -2.488008 0.968716 3.184950 19 6 0 -5.041707 -1.414045 3.738120 20 1 0 -5.799743 -0.915951 3.128472 21 1 0 -4.720866 -2.343079 3.264538 22 1 0 -5.435066 -1.610169 4.734519 23 6 0 -0.332747 -0.202023 -1.835610 24 6 0 0.979197 -0.934327 0.101504 25 6 0 0.969934 -2.254008 -0.675052 26 6 0 -0.492733 -2.607649 -1.041263 27 6 0 -1.294551 -1.351346 -1.520984 28 1 0 0.334517 -0.511551 -2.649641 29 1 0 1.345306 -3.040835 -0.011266 30 1 0 -0.436299 -3.324995 -1.863473 31 1 0 -1.903568 -1.582870 -2.395705 32 1 0 0.352370 -1.073417 0.995174 33 8 0 0.433608 0.146469 -0.676027 34 8 0 2.200059 -0.516101 0.641776 35 8 0 1.729882 -2.175487 -1.869384 36 1 0 2.655409 -2.390669 -1.631784 37 8 0 -1.154039 -3.265140 0.024043 38 1 0 -1.443225 -2.589431 0.660099 39 6 0 -1.112174 1.018447 -2.319437 40 8 0 -0.740870 2.169532 -1.741707 41 8 0 -1.973919 0.937760 -3.172325 42 6 0 -1.341452 3.373292 -2.292280 43 1 0 -0.822869 4.196476 -1.802656 44 1 0 -1.190030 3.403440 -3.372307 45 1 0 -2.412359 3.397987 -2.077526 46 6 0 3.716564 1.339621 0.271918 47 6 0 5.270092 0.447347 1.814609 48 6 0 4.983931 -0.994434 1.339519 49 6 0 4.460567 -0.987549 -0.096415 50 6 0 3.246615 -0.058911 -0.218594 51 1 0 4.554025 1.657884 -0.355963 52 1 0 4.234690 -1.458180 1.989921 53 1 0 5.253627 -0.593873 -0.747953 54 1 0 2.904164 -0.014795 -1.255652 55 1 0 5.445460 0.475971 2.898155 56 8 0 4.141458 1.269922 1.623716 57 8 0 6.365573 0.980619 1.108364 58 1 0 7.007395 0.254809 1.001865 59 8 0 6.193144 -1.762177 1.302994 60 1 0 6.372864 -2.119475 2.187258 61 8 0 4.106323 -2.301492 -0.513155 62 1 0 4.871556 -2.873915 -0.331314 63 6 0 2.580595 2.359784 0.211676 64 8 0 2.421977 3.087717 -0.904532 65 8 0 1.782959 2.501233 1.115747 66 6 0 3.391107 3.114936 -1.971010 67 1 0 3.501738 2.132713 -2.439579 68 1 0 2.987935 3.816828 -2.700802 69 1 0 4.357926 3.480271 -1.614260 70 19 0 -0.693202 1.777449 1.316344 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1414577 0.0577640 0.0559499 Leave Link 202 at Fri Oct 17 02:30:54 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5994.7573477663 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 02:30:54 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= 668 RedAO= T EigKep= 1.11D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 653 653 653 653 653 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 02:30:56 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 02:30:56 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= 0.000026 0.000133 -0.000154 Rot= 1.000000 -0.000018 -0.000002 -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 Fri Oct 17 02:30:57 2014, MaxMem= 1048576000 cpu: 8.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99777107000 DIIS: error= 1.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99777107000 IErMin= 1 ErrMin= 1.37D-04 ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-06 BMatP= 8.48D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=7.25D-06 MaxDP=5.27D-04 OVMax= 5.43D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.25D-06 CP: 1.00D+00 E= -2771.99778691748 Delta-E= -0.000015847478 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99778691748 IErMin= 2 ErrMin= 1.61D-05 ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-07 BMatP= 8.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-01 0.106D+01 Coeff: -0.555D-01 0.106D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=1.13D-04 DE=-1.58D-05 OVMax= 1.70D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.06D+00 E= -2771.99778677032 Delta-E= 0.000000147156 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99778691748 IErMin= 2 ErrMin= 1.61D-05 ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-07 BMatP= 1.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-01 0.693D+00 0.359D+00 Coeff: -0.524D-01 0.693D+00 0.359D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=9.98D-07 MaxDP=9.32D-05 DE= 1.47D-07 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.37D-07 CP: 1.00D+00 1.08D+00 4.62D-01 E= -2771.99778716759 Delta-E= -0.000000397262 Rises=F Damp=F DIIS: error= 3.42D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99778716759 IErMin= 4 ErrMin= 3.42D-06 ErrMax= 3.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 1.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-01 0.239D+00 0.179D+00 0.601D+00 Coeff: -0.202D-01 0.239D+00 0.179D+00 0.601D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=2.41D-05 DE=-3.97D-07 OVMax= 2.17D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.80D-07 CP: 1.00D+00 1.09D+00 4.68D-01 7.20D-01 E= -2771.99778717676 Delta-E= -0.000000009177 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99778717676 IErMin= 5 ErrMin= 1.27D-06 ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-09 BMatP= 1.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-02 0.669D-01 0.679D-01 0.371D+00 0.500D+00 Coeff: -0.618D-02 0.669D-01 0.679D-01 0.371D+00 0.500D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=9.04D-08 MaxDP=7.24D-06 DE=-9.18D-09 OVMax= 7.06D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.91D-08 CP: 1.00D+00 1.09D+00 4.81D-01 7.95D-01 6.37D-01 E= -2771.99778717940 Delta-E= -0.000000002639 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99778717940 IErMin= 6 ErrMin= 2.55D-07 ErrMax= 2.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 3.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.847D-03 0.619D-02 0.139D-01 0.115D+00 0.236D+00 0.630D+00 Coeff: -0.847D-03 0.619D-02 0.139D-01 0.115D+00 0.236D+00 0.630D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=2.46D-06 DE=-2.64D-09 OVMax= 3.05D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.09D+00 4.83D-01 8.09D-01 6.84D-01 CP: 7.19D-01 E= -2771.99778717906 Delta-E= 0.000000000342 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2771.99778717940 IErMin= 7 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-11 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-03-0.565D-02-0.718D-03 0.202D-01 0.786D-01 0.390D+00 Coeff-Com: 0.517D+00 Coeff: 0.321D-03-0.565D-02-0.718D-03 0.202D-01 0.786D-01 0.390D+00 Coeff: 0.517D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=1.28D-06 DE= 3.42D-10 OVMax= 1.78D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.12D-09 CP: 1.00D+00 1.09D+00 4.84D-01 8.10D-01 6.87D-01 CP: 7.97D-01 5.78D-01 E= -2771.99778717937 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 4.80D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -2771.99778717940 IErMin= 8 ErrMin= 4.80D-08 ErrMax= 4.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-12 BMatP= 4.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-03-0.389D-02-0.161D-02 0.180D-02 0.252D-01 0.172D+00 Coeff-Com: 0.302D+00 0.504D+00 Coeff: 0.260D-03-0.389D-02-0.161D-02 0.180D-02 0.252D-01 0.172D+00 Coeff: 0.302D+00 0.504D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.32D-09 MaxDP=2.88D-07 DE=-3.06D-10 OVMax= 4.73D-07 SCF Done: E(RB3LYP) = -2771.99778718 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0072 KE= 2.752223092170D+03 PE=-1.846839355316D+04 EE= 6.949415326047D+03 Leave Link 502 at Fri Oct 17 02:33:11 2014, MaxMem= 1048576000 cpu: 1064.8 (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 Fri Oct 17 02:33:11 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 02:33:11 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 Fri Oct 17 02:34:06 2014, MaxMem= 1048576000 cpu: 436.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.25507781D-01 4.05045850D-01 6.96938173D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011285 0.000076345 0.000022970 2 6 -0.000021669 -0.000010915 -0.000072916 3 6 -0.000007420 -0.000027803 0.000013831 4 6 0.000046409 -0.000025036 -0.000017847 5 6 -0.000005171 -0.000009097 0.000025457 6 1 -0.000001874 0.000009335 -0.000014743 7 1 -0.000015104 -0.000016527 0.000011127 8 1 -0.000012910 0.000000203 -0.000016384 9 1 0.000018095 0.000000970 0.000024617 10 8 -0.000002546 -0.000021723 0.000009731 11 8 0.000023627 -0.000007062 0.000030148 12 8 -0.000003593 -0.000001215 0.000010591 13 1 -0.000002336 0.000012601 -0.000016009 14 8 -0.000009753 0.000018669 0.000005410 15 1 -0.000002500 -0.000006033 -0.000004991 16 6 -0.000033918 0.000021887 -0.000004704 17 8 0.000017773 -0.000025454 -0.000028024 18 8 -0.000008360 -0.000032938 0.000028156 19 6 -0.000004049 -0.000000721 0.000002687 20 1 0.000001871 -0.000006696 -0.000011066 21 1 0.000003224 -0.000001601 0.000002802 22 1 -0.000005194 0.000003271 -0.000002196 23 6 -0.000021995 0.000029174 -0.000015248 24 6 -0.000039657 -0.000085726 -0.000018939 25 6 0.000041695 0.000039763 -0.000023449 26 6 -0.000009648 0.000002165 -0.000019542 27 6 -0.000057023 0.000002245 -0.000004216 28 1 0.000006100 0.000009349 0.000010475 29 1 0.000008935 0.000005799 0.000002989 30 1 0.000009272 -0.000006706 0.000019347 31 1 0.000003747 0.000003108 0.000002586 32 1 0.000009277 -0.000013023 -0.000006510 33 8 0.000028641 0.000025759 -0.000016044 34 8 -0.000010126 0.000080944 0.000073601 35 8 -0.000036648 -0.000022272 0.000009222 36 1 0.000001431 -0.000000643 0.000010193 37 8 -0.000022737 -0.000003603 -0.000029934 38 1 0.000013536 -0.000001729 0.000009064 39 6 0.000034832 -0.000056597 -0.000061559 40 8 -0.000063508 0.000059599 -0.000051113 41 8 0.000011215 0.000017173 0.000031750 42 6 0.000067055 -0.000075589 -0.000015621 43 1 -0.000002550 0.000015435 -0.000002729 44 1 -0.000023953 0.000028169 -0.000000719 45 1 0.000001307 -0.000001069 0.000030594 46 6 -0.000007479 -0.000077835 0.000013220 47 6 0.000044187 -0.000031403 0.000016923 48 6 0.000032134 0.000002080 -0.000025820 49 6 0.000016304 -0.000001607 0.000012603 50 6 0.000043522 0.000007912 -0.000019067 51 1 -0.000011910 -0.000016385 0.000022994 52 1 -0.000004910 -0.000002709 -0.000006962 53 1 0.000000162 0.000000201 0.000005038 54 1 0.000004853 0.000002285 -0.000000601 55 1 -0.000016117 -0.000005444 0.000008005 56 8 0.000018795 0.000051620 -0.000002081 57 8 -0.000048832 0.000002077 0.000001952 58 1 -0.000011050 0.000001370 -0.000002587 59 8 -0.000032785 -0.000002634 0.000005233 60 1 0.000006962 0.000004527 0.000011056 61 8 0.000005548 0.000007681 0.000000463 62 1 0.000001338 -0.000003359 -0.000007878 63 6 -0.000023050 -0.000027718 0.000121082 64 8 -0.000034909 0.000072146 -0.000034067 65 8 0.000038817 -0.000003884 -0.000033938 66 6 0.000014955 -0.000015039 -0.000029272 67 1 -0.000010014 -0.000004325 0.000013884 68 1 0.000015639 0.000022639 0.000011155 69 1 -0.000009934 0.000019412 -0.000026280 70 19 0.000032688 -0.000003792 0.000012102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121082 RMS 0.000026896 Leave Link 716 at Fri Oct 17 02:34:06 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166488 RMS 0.000020813 Search for a local minimum. Step number 39 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20813D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -9.84D-07 DEPred=-7.20D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 2.32D-02 DXMaxT set to 9.04D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 1 0 -1 0 0 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00049 0.00140 0.00294 0.00357 0.00389 Eigenvalues --- 0.00556 0.00591 0.00721 0.00797 0.00896 Eigenvalues --- 0.01000 0.01203 0.01285 0.01367 0.01408 Eigenvalues --- 0.01480 0.01519 0.01551 0.01575 0.01605 Eigenvalues --- 0.01666 0.01713 0.01798 0.01946 0.01986 Eigenvalues --- 0.02133 0.02175 0.02194 0.02287 0.02470 Eigenvalues --- 0.02551 0.02710 0.02874 0.03006 0.03134 Eigenvalues --- 0.03386 0.03502 0.03609 0.03731 0.03843 Eigenvalues --- 0.04006 0.04080 0.04215 0.04472 0.04581 Eigenvalues --- 0.04711 0.04752 0.04910 0.04998 0.05008 Eigenvalues --- 0.05138 0.05170 0.05237 0.05300 0.05343 Eigenvalues --- 0.05580 0.05672 0.05790 0.05867 0.06310 Eigenvalues --- 0.06467 0.06549 0.06660 0.06712 0.06972 Eigenvalues --- 0.07043 0.07170 0.07280 0.07424 0.07496 Eigenvalues --- 0.07673 0.07857 0.07935 0.08520 0.08863 Eigenvalues --- 0.09068 0.09165 0.09556 0.09737 0.10035 Eigenvalues --- 0.10153 0.10279 0.10324 0.10812 0.10851 Eigenvalues --- 0.11158 0.11389 0.12015 0.12271 0.13058 Eigenvalues --- 0.13448 0.13918 0.14714 0.15410 0.15630 Eigenvalues --- 0.15905 0.15984 0.15988 0.16000 0.16003 Eigenvalues --- 0.16009 0.16028 0.16061 0.16071 0.16124 Eigenvalues --- 0.16274 0.16467 0.16539 0.16635 0.17079 Eigenvalues --- 0.17355 0.18382 0.18424 0.18625 0.18808 Eigenvalues --- 0.19158 0.19214 0.19632 0.19966 0.20643 Eigenvalues --- 0.20979 0.21700 0.22486 0.22933 0.23313 Eigenvalues --- 0.24060 0.24441 0.24906 0.25018 0.25420 Eigenvalues --- 0.25966 0.26118 0.26761 0.26855 0.27080 Eigenvalues --- 0.27167 0.27357 0.27994 0.28895 0.30082 Eigenvalues --- 0.30815 0.31353 0.31405 0.31492 0.31627 Eigenvalues --- 0.31729 0.31785 0.31814 0.31822 0.31848 Eigenvalues --- 0.31860 0.32008 0.32065 0.32284 0.32995 Eigenvalues --- 0.33680 0.33848 0.33919 0.34006 0.34052 Eigenvalues --- 0.34076 0.34207 0.34303 0.34403 0.34493 Eigenvalues --- 0.34646 0.35648 0.37303 0.38134 0.38647 Eigenvalues --- 0.39634 0.40217 0.40940 0.41732 0.42015 Eigenvalues --- 0.42091 0.43038 0.43569 0.43726 0.43900 Eigenvalues --- 0.44495 0.44517 0.45183 0.45287 0.45589 Eigenvalues --- 0.45734 0.47157 0.47667 0.50202 0.54559 Eigenvalues --- 0.55707 0.56201 0.57088 0.57567 0.57723 Eigenvalues --- 0.57834 0.58030 0.58236 0.61682 0.65186 Eigenvalues --- 0.81251 0.98139 0.99791 2.38901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-2.65793193D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.36D-06 SmlDif= 1.00D-05 RMS Error= 0.4920859187D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.30879 0.25516 -0.89548 0.22179 0.10974 Iteration 1 RMS(Cart)= 0.00163337 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 ITry= 1 IFail=0 DXMaxC= 7.90D-03 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52882 -0.00001 0.00002 0.00000 0.00001 2.52884 R2 2.60874 0.00003 -0.00003 0.00003 -0.00001 2.60874 R3 2.85067 -0.00001 -0.00007 -0.00004 -0.00011 2.85056 R4 2.90767 -0.00001 -0.00001 -0.00003 -0.00004 2.90763 R5 2.06178 -0.00001 -0.00004 0.00000 -0.00004 2.06174 R6 2.69647 0.00003 0.00007 0.00005 0.00013 2.69660 R7 2.69812 0.00004 -0.00009 0.00001 -0.00008 2.69804 R8 2.91120 0.00000 0.00000 0.00000 0.00000 2.91119 R9 2.07723 0.00000 -0.00002 0.00000 -0.00002 2.07721 R10 2.66143 0.00000 -0.00003 0.00000 -0.00003 2.66140 R11 2.85473 0.00002 0.00004 0.00000 0.00004 2.85477 R12 2.07536 -0.00003 -0.00004 -0.00001 -0.00005 2.07531 R13 2.67478 0.00002 -0.00009 0.00003 -0.00005 2.67473 R14 2.05311 0.00000 -0.00001 0.00000 -0.00001 2.05310 R15 2.72320 0.00002 -0.00003 -0.00001 -0.00004 2.72317 R16 1.84252 0.00001 0.00003 0.00000 0.00003 1.84255 R17 1.83574 0.00000 0.00002 0.00000 0.00001 1.83576 R18 2.50264 -0.00001 -0.00001 0.00001 0.00000 2.50264 R19 2.31040 -0.00002 0.00003 0.00000 0.00003 2.31043 R20 2.73606 0.00000 0.00010 -0.00002 0.00008 2.73614 R21 2.06524 0.00000 -0.00001 0.00000 -0.00001 2.06523 R22 2.06173 0.00000 -0.00003 0.00000 -0.00003 2.06170 R23 2.05799 0.00000 0.00000 0.00000 0.00001 2.05799 R24 2.89381 0.00006 0.00000 0.00006 0.00007 2.89388 R25 2.07328 -0.00001 0.00001 0.00000 0.00001 2.07329 R26 2.70790 0.00002 -0.00017 0.00005 -0.00012 2.70778 R27 2.88525 -0.00002 0.00000 -0.00004 -0.00003 2.88521 R28 2.89362 -0.00002 0.00002 0.00000 0.00002 2.89363 R29 2.07948 -0.00001 -0.00004 0.00002 -0.00002 2.07945 R30 2.71907 0.00003 0.00005 -0.00006 -0.00001 2.71906 R31 2.64380 0.00006 0.00006 0.00005 0.00011 2.64391 R32 2.92668 0.00002 0.00007 0.00004 0.00012 2.92679 R33 2.07062 0.00000 -0.00001 0.00001 -0.00001 2.07061 R34 2.67923 -0.00004 -0.00016 0.00001 -0.00016 2.67907 R35 2.95870 0.00001 0.00000 0.00002 0.00002 2.95872 R36 2.06474 -0.00001 -0.00003 -0.00001 -0.00003 2.06470 R37 2.67548 -0.00001 -0.00002 0.00000 -0.00002 2.67546 R38 2.06114 -0.00001 -0.00002 0.00001 -0.00001 2.06113 R39 2.70207 0.00004 0.00009 0.00003 0.00013 2.70220 R40 1.85093 0.00000 0.00001 0.00000 0.00000 1.85093 R41 1.83681 0.00000 0.00002 -0.00001 0.00001 1.83682 R42 2.53296 0.00002 -0.00005 0.00000 -0.00005 2.53291 R43 2.29626 -0.00003 -0.00003 0.00000 -0.00002 2.29623 R44 7.06326 0.00001 0.00292 0.00185 0.00477 7.06803 R45 2.74685 -0.00005 -0.00006 -0.00007 -0.00013 2.74672 R46 5.82688 0.00003 0.00282 0.00243 0.00525 5.83213 R47 2.05823 0.00001 0.00001 0.00001 0.00001 2.05825 R48 2.06170 0.00000 -0.00002 -0.00001 -0.00003 2.06168 R49 2.06454 0.00000 0.00002 0.00002 0.00004 2.06458 R50 7.55633 0.00000 0.00212 0.00187 0.00399 7.56033 R51 2.93811 -0.00003 -0.00012 -0.00002 -0.00014 2.93797 R52 2.06739 -0.00003 -0.00004 0.00000 -0.00004 2.06735 R53 2.68098 0.00000 0.00002 0.00004 0.00005 2.68103 R54 2.88750 0.00003 0.00002 0.00003 0.00005 2.88755 R55 2.91920 -0.00001 -0.00008 0.00003 -0.00006 2.91914 R56 2.07495 0.00000 -0.00003 0.00001 -0.00001 2.07494 R57 2.66370 0.00000 0.00001 0.00002 0.00003 2.66373 R58 2.66125 -0.00004 -0.00001 -0.00002 -0.00003 2.66122 R59 2.88817 -0.00002 -0.00007 -0.00003 -0.00010 2.88807 R60 2.06961 0.00000 -0.00002 0.00001 -0.00001 2.06960 R61 2.70763 -0.00002 -0.00002 -0.00001 -0.00003 2.70760 R62 2.89750 0.00001 0.00003 0.00001 0.00004 2.89753 R63 2.07735 0.00000 -0.00002 0.00000 -0.00001 2.07733 R64 2.68953 0.00000 -0.00005 0.00001 -0.00004 2.68949 R65 2.06552 0.00000 -0.00003 0.00002 -0.00001 2.06551 R66 1.84195 -0.00001 0.00000 0.00000 -0.00001 1.84195 R67 1.83399 0.00001 0.00001 0.00000 0.00001 1.83400 R68 1.83830 0.00000 0.00002 -0.00001 0.00002 1.83832 R69 2.53601 0.00012 -0.00001 0.00003 0.00002 2.53603 R70 2.29395 -0.00005 0.00001 -0.00002 -0.00001 2.29395 R71 6.62137 -0.00003 -0.00112 0.00007 -0.00104 6.62033 R72 2.72365 0.00004 0.00009 0.00002 0.00011 2.72376 R73 4.88978 0.00002 -0.00092 -0.00069 -0.00161 4.88818 R74 2.06712 0.00000 0.00001 0.00000 0.00000 2.06712 R75 2.05954 0.00000 -0.00001 0.00000 0.00000 2.05953 R76 2.06619 -0.00001 -0.00003 0.00000 -0.00003 2.06616 A1 2.17234 -0.00003 -0.00004 -0.00002 -0.00006 2.17228 A2 2.14495 0.00008 -0.00003 0.00007 0.00005 2.14500 A3 1.95834 -0.00004 0.00007 -0.00004 0.00002 1.95836 A4 1.93448 0.00003 0.00005 0.00010 0.00015 1.93463 A5 1.94377 -0.00003 -0.00004 -0.00004 -0.00008 1.94369 A6 1.97210 0.00001 -0.00005 -0.00001 -0.00006 1.97204 A7 1.85239 -0.00001 0.00000 -0.00007 -0.00008 1.85231 A8 1.92943 -0.00003 0.00004 0.00000 0.00004 1.92947 A9 1.82528 0.00004 0.00000 0.00001 0.00001 1.82529 A10 1.94207 -0.00001 -0.00009 -0.00007 -0.00016 1.94191 A11 1.84479 0.00002 0.00012 0.00005 0.00017 1.84496 A12 1.92954 0.00000 0.00000 0.00002 0.00002 1.92956 A13 1.88817 -0.00001 -0.00003 0.00002 -0.00001 1.88816 A14 1.99401 0.00001 0.00004 -0.00001 0.00003 1.99404 A15 1.85654 -0.00001 -0.00002 -0.00002 -0.00004 1.85650 A16 1.93178 0.00002 -0.00001 0.00003 0.00002 1.93181 A17 1.88182 0.00000 0.00000 -0.00001 -0.00001 1.88181 A18 1.98083 0.00000 -0.00002 0.00002 0.00000 1.98084 A19 1.88030 0.00001 -0.00012 0.00002 -0.00010 1.88020 A20 1.97300 -0.00003 0.00010 -0.00006 0.00004 1.97304 A21 1.80689 0.00000 0.00004 0.00000 0.00004 1.80693 A22 2.14077 -0.00001 0.00000 -0.00003 -0.00003 2.14074 A23 2.08505 0.00002 -0.00013 0.00009 -0.00004 2.08501 A24 2.05585 -0.00001 0.00012 -0.00006 0.00006 2.05591 A25 1.98419 0.00004 -0.00002 0.00003 0.00001 1.98421 A26 2.06797 -0.00017 0.00008 -0.00004 0.00004 2.06800 A27 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0.00000 -0.00028 -0.00023 -0.00051 -0.96523 D180 -3.02934 0.00000 -0.00016 -0.00027 -0.00043 -3.02977 D181 -0.97299 0.00000 -0.00020 -0.00029 -0.00049 -0.97348 D182 1.12607 0.00000 -0.00023 -0.00024 -0.00047 1.12560 D183 1.47211 0.00000 0.00037 0.00008 0.00045 1.47256 D184 -2.72791 -0.00001 0.00033 0.00008 0.00041 -2.72750 D185 -0.66547 -0.00001 0.00037 0.00007 0.00044 -0.66503 D186 -1.05647 0.00001 0.00009 0.00016 0.00025 -1.05622 D187 0.99001 0.00001 0.00008 0.00017 0.00025 0.99027 D188 3.09132 0.00000 0.00005 0.00016 0.00021 3.09153 D189 -3.11564 0.00000 0.00014 0.00019 0.00033 -3.11531 D190 -1.06916 0.00000 0.00013 0.00020 0.00033 -1.06883 D191 1.03215 0.00000 0.00010 0.00018 0.00028 1.03244 D192 1.08224 0.00001 0.00018 0.00016 0.00034 1.08258 D193 3.12872 0.00001 0.00017 0.00017 0.00035 3.12906 D194 -1.05316 0.00000 0.00015 0.00016 0.00030 -1.05286 D195 -0.90498 0.00000 0.00010 -0.00032 -0.00023 -0.90521 D196 -3.03895 -0.00001 0.00001 -0.00023 -0.00022 -3.03917 D197 1.17814 0.00000 0.00005 -0.00026 -0.00021 1.17793 D198 -0.17900 0.00001 -0.00010 0.00074 0.00064 -0.17836 D199 3.01172 0.00002 0.00012 0.00042 0.00054 3.01226 D200 -2.69350 0.00002 0.00021 0.00051 0.00072 -2.69278 D201 -1.67255 -0.00001 -0.00008 -0.00051 -0.00059 -1.67313 D202 -1.99186 -0.00001 0.00010 -0.00041 -0.00032 -1.99218 D203 -2.30092 0.00000 0.00013 -0.00037 -0.00024 -2.30117 D204 0.79255 0.00002 -0.00013 0.00012 -0.00002 0.79253 D205 0.47323 0.00002 0.00004 0.00022 0.00026 0.47348 D206 0.16417 0.00002 0.00007 0.00026 0.00033 0.16450 D207 1.11371 0.00000 -0.00016 -0.00007 -0.00023 1.11348 D208 -3.10683 0.00001 -0.00020 -0.00003 -0.00023 -3.10707 D209 -1.04695 -0.00001 -0.00020 -0.00011 -0.00030 -1.04726 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007900 0.001800 NO RMS Displacement 0.001635 0.001200 NO Predicted change in Energy=-5.046880D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 02:34:06 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.885782 -0.000460 1.549596 2 6 0 -3.443816 -1.363024 -0.313962 3 6 0 -4.506787 -0.593792 -1.117596 4 6 0 -4.571769 0.883885 -0.686899 5 6 0 -4.309760 1.019879 0.794655 6 1 0 -5.467599 -1.066200 -0.868716 7 1 0 -3.776683 1.424040 -1.218057 8 1 0 -4.421789 2.004196 1.240696 9 1 0 -3.457528 -2.423972 -0.567998 10 8 0 -3.697091 -1.287852 1.088345 11 8 0 -2.129896 -0.826969 -0.471156 12 8 0 -4.316417 -0.785597 -2.499780 13 1 0 -3.691790 -0.119592 -2.841800 14 8 0 -5.753990 1.541480 -1.103181 15 1 0 -6.516654 1.095197 -0.699608 16 6 0 -3.391523 0.176640 2.963726 17 8 0 -3.898479 -0.548868 3.948870 18 8 0 -2.486445 0.968200 3.185271 19 6 0 -5.038558 -1.416303 3.738639 20 1 0 -5.796375 -0.918681 3.128343 21 1 0 -4.717694 -2.345791 3.266000 22 1 0 -5.432178 -1.611439 4.735133 23 6 0 -0.332954 -0.202110 -1.837079 24 6 0 0.978396 -0.933751 0.100511 25 6 0 0.969677 -2.253651 -0.675698 26 6 0 -0.492917 -2.607545 -1.042212 27 6 0 -1.294816 -1.351308 -1.522014 28 1 0 0.334225 -0.511965 -2.651063 29 1 0 1.344860 -3.040214 -0.011497 30 1 0 -0.436238 -3.324917 -1.864358 31 1 0 -1.903996 -1.582822 -2.396620 32 1 0 0.350877 -1.072727 0.993698 33 8 0 0.433559 0.146842 -0.677819 34 8 0 2.198768 -0.515069 0.641686 35 8 0 1.729917 -2.175567 -1.869774 36 1 0 2.655419 -2.390307 -1.631668 37 8 0 -1.154248 -3.265207 0.022961 38 1 0 -1.444051 -2.589567 0.658816 39 6 0 -1.112297 1.018220 -2.321338 40 8 0 -0.740698 2.169415 -1.744080 41 8 0 -1.974502 0.937262 -3.173718 42 6 0 -1.341740 3.373129 -2.294069 43 1 0 -0.820884 4.196306 -1.806837 44 1 0 -1.193952 3.402177 -3.374615 45 1 0 -2.411902 3.399035 -2.075667 46 6 0 3.716149 1.339904 0.271922 47 6 0 5.268597 0.447647 1.815788 48 6 0 4.982030 -0.994174 1.341163 49 6 0 4.459736 -0.987508 -0.095106 50 6 0 3.246061 -0.058608 -0.218285 51 1 0 4.554000 1.657608 -0.355686 52 1 0 4.232006 -1.457184 1.991175 53 1 0 5.253346 -0.594089 -0.746117 54 1 0 2.904240 -0.014814 -1.255560 55 1 0 5.443455 0.476708 2.899398 56 8 0 4.140443 1.270689 1.623963 57 8 0 6.364478 0.980196 1.109652 58 1 0 7.006136 0.254148 1.003814 59 8 0 6.190803 -1.762642 1.305971 60 1 0 6.369406 -2.119980 2.190452 61 8 0 4.105538 -2.301410 -0.511946 62 1 0 4.870568 -2.873983 -0.329679 63 6 0 2.580654 2.360589 0.210914 64 8 0 2.422629 3.088545 -0.905372 65 8 0 1.782805 2.502505 1.114719 66 6 0 3.391803 3.114757 -1.971914 67 1 0 3.501628 2.132278 -2.440136 68 1 0 2.989129 3.816738 -2.701891 69 1 0 4.358892 3.479540 -1.615380 70 19 0 -0.692036 1.777657 1.316799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1414019 0.0577851 0.0559613 Leave Link 202 at Fri Oct 17 02:34:06 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5994.8091556103 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 02:34:06 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 1.11D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 653 653 653 653 653 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 02:34:08 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 02:34:08 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= 0.000134 0.000127 -0.000133 Rot= 1.000000 -0.000013 -0.000002 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Oct 17 02:34:09 2014, MaxMem= 1048576000 cpu: 8.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99777845067 DIIS: error= 1.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99777845067 IErMin= 1 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-06 BMatP= 4.92D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=5.50D-06 MaxDP=4.20D-04 OVMax= 4.22D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.50D-06 CP: 1.00D+00 E= -2771.99778777954 Delta-E= -0.000009328878 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99778777954 IErMin= 2 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-08 BMatP= 4.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-01 0.106D+01 Coeff: -0.616D-01 0.106D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=6.96D-05 DE=-9.33D-06 OVMax= 9.82D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 1.00D+00 1.07D+00 E= -2771.99778776102 Delta-E= 0.000000018525 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99778777954 IErMin= 2 ErrMin= 1.23D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 9.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-01 0.668D+00 0.383D+00 Coeff: -0.514D-01 0.668D+00 0.383D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.57D-07 MaxDP=5.43D-05 DE= 1.85D-08 OVMax= 7.29D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.09D-07 CP: 1.00D+00 1.08D+00 4.85D-01 E= -2771.99778791105 Delta-E= -0.000000150032 Rises=F Damp=F DIIS: error= 2.64D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99778791105 IErMin= 4 ErrMin= 2.64D-06 ErrMax= 2.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-09 BMatP= 9.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-01 0.241D+00 0.208D+00 0.572D+00 Coeff: -0.203D-01 0.241D+00 0.208D+00 0.572D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=1.85D-05 DE=-1.50D-07 OVMax= 1.85D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.36D-07 CP: 1.00D+00 1.09D+00 4.97D-01 6.92D-01 E= -2771.99778791702 Delta-E= -0.000000005964 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99778791702 IErMin= 5 ErrMin= 1.00D-06 ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 9.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-02 0.650D-01 0.805D-01 0.362D+00 0.498D+00 Coeff: -0.595D-02 0.650D-01 0.805D-01 0.362D+00 0.498D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.74D-08 MaxDP=5.95D-06 DE=-5.96D-09 OVMax= 5.47D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.53D-08 CP: 1.00D+00 1.09D+00 5.12D-01 7.74D-01 6.41D-01 E= -2771.99778791829 Delta-E= -0.000000001279 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99778791829 IErMin= 6 ErrMin= 1.84D-07 ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-11 BMatP= 2.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.890D-03 0.702D-02 0.186D-01 0.118D+00 0.235D+00 0.622D+00 Coeff: -0.890D-03 0.702D-02 0.186D-01 0.118D+00 0.235D+00 0.622D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=1.01D-06 DE=-1.28D-09 OVMax= 1.46D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 1.09D+00 5.14D-01 7.86D-01 6.76D-01 CP: 7.20D-01 E= -2771.99778791863 Delta-E= -0.000000000338 Rises=F Damp=F DIIS: error= 6.02D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99778791863 IErMin= 7 ErrMin= 6.02D-08 ErrMax= 6.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 8.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-03-0.523D-02-0.500D-03 0.171D-01 0.650D-01 0.351D+00 Coeff-Com: 0.572D+00 Coeff: 0.303D-03-0.523D-02-0.500D-03 0.171D-01 0.650D-01 0.351D+00 Coeff: 0.572D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.56D-09 MaxDP=5.33D-07 DE=-3.38D-10 OVMax= 7.71D-07 SCF Done: E(RB3LYP) = -2771.99778792 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0072 KE= 2.752223417005D+03 PE=-1.846849701232D+04 EE= 6.949466651787D+03 Leave Link 502 at Fri Oct 17 02:36:08 2014, MaxMem= 1048576000 cpu: 946.1 (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 Fri Oct 17 02:36:08 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 02:36:08 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 Fri Oct 17 02:37:03 2014, MaxMem= 1048576000 cpu: 437.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.26772760D-01 4.04556358D-01 6.98973083D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004691 0.000051742 0.000002334 2 6 -0.000045097 0.000002083 -0.000035412 3 6 -0.000000498 -0.000017581 0.000005406 4 6 0.000036900 -0.000028379 0.000002635 5 6 0.000000925 -0.000013976 0.000024492 6 1 -0.000000280 -0.000000465 -0.000005541 7 1 -0.000000568 -0.000007790 -0.000003421 8 1 -0.000011436 0.000006480 -0.000020109 9 1 0.000010330 -0.000009653 0.000011448 10 8 0.000010447 -0.000037320 -0.000004850 11 8 0.000032605 0.000002915 0.000026941 12 8 0.000009603 0.000006022 -0.000001352 13 1 -0.000007865 0.000002170 -0.000005101 14 8 -0.000024746 0.000026895 0.000008408 15 1 0.000003791 -0.000007478 -0.000010890 16 6 -0.000052180 0.000075777 0.000031312 17 8 -0.000003797 -0.000043143 -0.000032588 18 8 0.000001588 -0.000057080 0.000015946 19 6 0.000017589 0.000020821 0.000003898 20 1 0.000002034 -0.000007563 -0.000011669 21 1 0.000006254 -0.000008512 -0.000003857 22 1 -0.000004743 -0.000000099 -0.000002470 23 6 -0.000026050 0.000030135 -0.000058258 24 6 -0.000008845 -0.000060926 -0.000036717 25 6 0.000003538 0.000021089 0.000008994 26 6 -0.000000962 0.000011715 -0.000008765 27 6 -0.000029660 0.000001197 -0.000001530 28 1 0.000004881 -0.000001958 0.000011137 29 1 0.000008951 -0.000000195 0.000004027 30 1 0.000016630 -0.000002741 -0.000000638 31 1 -0.000002232 -0.000008811 0.000002281 32 1 0.000002276 -0.000006216 0.000001907 33 8 0.000025928 0.000012136 0.000037449 34 8 -0.000010871 0.000050677 0.000035162 35 8 0.000000429 -0.000003157 -0.000004983 36 1 0.000002068 -0.000010312 -0.000001332 37 8 -0.000041542 0.000006917 -0.000021060 38 1 0.000026319 -0.000004311 0.000012604 39 6 -0.000008067 -0.000038727 0.000003974 40 8 -0.000022092 0.000050870 -0.000054738 41 8 0.000002640 0.000016461 0.000001022 42 6 0.000035244 -0.000056016 0.000009073 43 1 -0.000000565 0.000013772 -0.000008445 44 1 -0.000013184 0.000015969 -0.000003698 45 1 -0.000001630 0.000003157 0.000011925 46 6 0.000007511 -0.000035688 0.000010019 47 6 0.000022558 -0.000003299 -0.000010722 48 6 0.000020860 -0.000016090 0.000006051 49 6 0.000011132 -0.000003347 0.000000127 50 6 0.000035587 -0.000000888 -0.000003588 51 1 -0.000002623 -0.000005585 0.000008770 52 1 -0.000006640 -0.000006513 -0.000001706 53 1 -0.000002410 0.000002603 -0.000002801 54 1 -0.000003092 0.000006231 -0.000001511 55 1 -0.000004689 -0.000004783 0.000009039 56 8 -0.000003837 0.000030558 0.000000701 57 8 -0.000015963 -0.000009167 0.000015575 58 1 -0.000001637 0.000003781 0.000002034 59 8 -0.000025272 0.000001085 -0.000003152 60 1 0.000006341 0.000013285 0.000003694 61 8 -0.000000151 -0.000004085 0.000001863 62 1 -0.000005149 0.000004868 -0.000002838 63 6 -0.000041282 -0.000022314 0.000101804 64 8 0.000015002 0.000047533 -0.000035096 65 8 0.000044329 0.000009428 -0.000019855 66 6 -0.000011087 -0.000022689 -0.000017817 67 1 -0.000003863 0.000001593 0.000011685 68 1 0.000008407 0.000017667 0.000009180 69 1 -0.000002808 0.000014493 -0.000010298 70 19 0.000010027 -0.000015268 -0.000006109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101804 RMS 0.000021342 Leave Link 716 at Fri Oct 17 02:37:03 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 0.000192538 RMS 0.000018706 Search for a local minimum. Step number 40 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18706D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -7.39D-07 DEPred=-5.05D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.79D-02 DXMaxT set to 9.04D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 1 0 -1 0 0 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00044 0.00142 0.00286 0.00331 0.00375 Eigenvalues --- 0.00554 0.00611 0.00725 0.00787 0.00888 Eigenvalues --- 0.01014 0.01157 0.01292 0.01348 0.01402 Eigenvalues --- 0.01481 0.01498 0.01551 0.01603 0.01633 Eigenvalues --- 0.01652 0.01692 0.01785 0.01938 0.01944 Eigenvalues --- 0.02077 0.02158 0.02187 0.02297 0.02480 Eigenvalues --- 0.02552 0.02707 0.02877 0.03064 0.03155 Eigenvalues --- 0.03347 0.03465 0.03619 0.03722 0.03839 Eigenvalues --- 0.03985 0.04086 0.04220 0.04469 0.04585 Eigenvalues --- 0.04712 0.04761 0.04911 0.05007 0.05043 Eigenvalues --- 0.05139 0.05172 0.05268 0.05312 0.05344 Eigenvalues --- 0.05586 0.05678 0.05786 0.05880 0.06309 Eigenvalues --- 0.06466 0.06580 0.06654 0.06744 0.06969 Eigenvalues --- 0.07059 0.07185 0.07259 0.07432 0.07505 Eigenvalues --- 0.07825 0.07932 0.07985 0.08647 0.08890 Eigenvalues --- 0.09031 0.09141 0.09587 0.09746 0.10072 Eigenvalues --- 0.10154 0.10190 0.10328 0.10815 0.10851 Eigenvalues --- 0.11024 0.11322 0.12035 0.12269 0.13022 Eigenvalues --- 0.13415 0.14086 0.14696 0.15399 0.15588 Eigenvalues --- 0.15835 0.15931 0.15990 0.15995 0.16005 Eigenvalues --- 0.16008 0.16017 0.16032 0.16064 0.16087 Eigenvalues --- 0.16182 0.16313 0.16495 0.16639 0.17093 Eigenvalues --- 0.17413 0.18346 0.18467 0.18564 0.18825 Eigenvalues --- 0.19144 0.19383 0.19677 0.20068 0.20659 Eigenvalues --- 0.20997 0.21671 0.22355 0.22752 0.23276 Eigenvalues --- 0.24094 0.24399 0.24912 0.24954 0.25437 Eigenvalues --- 0.25891 0.26104 0.26774 0.26864 0.26994 Eigenvalues --- 0.27191 0.27273 0.28004 0.28957 0.30095 Eigenvalues --- 0.30815 0.31358 0.31406 0.31504 0.31647 Eigenvalues --- 0.31732 0.31782 0.31810 0.31818 0.31850 Eigenvalues --- 0.31860 0.32015 0.32067 0.32306 0.33043 Eigenvalues --- 0.33607 0.33819 0.33938 0.33992 0.34055 Eigenvalues --- 0.34073 0.34206 0.34287 0.34403 0.34491 Eigenvalues --- 0.34556 0.35688 0.37521 0.38477 0.38559 Eigenvalues --- 0.39309 0.39695 0.41053 0.41745 0.42025 Eigenvalues --- 0.42305 0.43220 0.43550 0.43729 0.44172 Eigenvalues --- 0.44503 0.44678 0.45163 0.45533 0.45601 Eigenvalues --- 0.46344 0.46961 0.47884 0.50117 0.54475 Eigenvalues --- 0.55679 0.55713 0.56991 0.57558 0.57731 Eigenvalues --- 0.57798 0.58047 0.58231 0.59646 0.65023 Eigenvalues --- 0.80456 0.98154 0.99790 2.33284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-2.02044678D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.02D-06 SmlDif= 1.00D-05 RMS Error= 0.4436304651D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.65378 -0.28336 -0.80950 0.38808 0.05100 Iteration 1 RMS(Cart)= 0.00152910 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 ITry= 1 IFail=0 DXMaxC= 7.69D-03 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52884 -0.00001 -0.00001 -0.00001 -0.00002 2.52882 R2 2.60874 0.00004 0.00003 0.00001 0.00004 2.60878 R3 2.85056 0.00001 -0.00009 0.00000 -0.00009 2.85047 R4 2.90763 -0.00002 -0.00004 -0.00003 -0.00006 2.90757 R5 2.06174 0.00001 -0.00004 0.00000 -0.00003 2.06170 R6 2.69660 0.00001 0.00009 0.00001 0.00010 2.69670 R7 2.69804 0.00005 -0.00003 0.00001 -0.00003 2.69802 R8 2.91119 0.00000 -0.00002 -0.00002 -0.00003 2.91116 R9 2.07721 0.00000 -0.00002 0.00000 -0.00002 2.07719 R10 2.66140 0.00000 -0.00001 0.00000 -0.00001 2.66140 R11 2.85477 0.00001 0.00004 -0.00001 0.00003 2.85480 R12 2.07531 0.00000 -0.00006 0.00000 -0.00006 2.07525 R13 2.67473 0.00003 -0.00002 0.00003 0.00001 2.67474 R14 2.05310 0.00000 -0.00001 0.00000 -0.00001 2.05309 R15 2.72317 0.00002 -0.00002 -0.00001 -0.00003 2.72314 R16 1.84255 0.00000 0.00003 -0.00001 0.00002 1.84257 R17 1.83576 0.00000 0.00001 0.00000 0.00001 1.83577 R18 2.50264 -0.00002 -0.00001 -0.00001 -0.00003 2.50261 R19 2.31043 -0.00003 0.00002 -0.00001 0.00000 2.31043 R20 2.73614 -0.00003 0.00006 -0.00004 0.00001 2.73615 R21 2.06523 0.00000 -0.00001 0.00000 -0.00001 2.06522 R22 2.06170 0.00001 -0.00002 0.00001 -0.00001 2.06169 R23 2.05799 0.00000 0.00000 0.00000 0.00001 2.05800 R24 2.89388 0.00005 0.00006 0.00000 0.00006 2.89394 R25 2.07329 -0.00001 0.00000 -0.00001 -0.00001 2.07328 R26 2.70778 0.00005 -0.00009 0.00009 0.00000 2.70778 R27 2.88521 0.00000 -0.00008 0.00002 -0.00006 2.88515 R28 2.89363 -0.00001 0.00002 -0.00006 -0.00003 2.89360 R29 2.07945 0.00000 -0.00003 0.00000 -0.00002 2.07943 R30 2.71906 0.00002 0.00001 -0.00002 -0.00001 2.71905 R31 2.64391 0.00004 0.00012 0.00002 0.00014 2.64405 R32 2.92679 0.00001 0.00012 0.00001 0.00013 2.92692 R33 2.07061 0.00001 0.00001 -0.00001 0.00000 2.07061 R34 2.67907 0.00000 -0.00012 0.00001 -0.00011 2.67896 R35 2.95872 0.00000 0.00003 -0.00006 -0.00003 2.95869 R36 2.06470 0.00000 -0.00004 0.00001 -0.00003 2.06467 R37 2.67546 0.00000 -0.00002 0.00002 0.00000 2.67546 R38 2.06113 0.00000 -0.00001 -0.00001 -0.00002 2.06111 R39 2.70220 0.00002 0.00013 0.00000 0.00013 2.70232 R40 1.85093 0.00000 0.00002 -0.00001 0.00001 1.85094 R41 1.83682 0.00000 0.00001 0.00001 0.00001 1.83683 R42 2.53291 0.00001 -0.00001 -0.00003 -0.00004 2.53287 R43 2.29623 0.00000 -0.00003 0.00001 -0.00002 2.29621 R44 7.06803 0.00000 0.00294 0.00096 0.00390 7.07193 R45 2.74672 -0.00004 -0.00015 -0.00004 -0.00020 2.74652 R46 5.83213 0.00002 0.00304 0.00210 0.00514 5.83727 R47 2.05825 0.00000 0.00002 0.00000 0.00002 2.05827 R48 2.06168 0.00000 -0.00002 0.00000 -0.00002 2.06166 R49 2.06458 0.00000 0.00003 0.00002 0.00005 2.06462 R50 7.56033 0.00001 0.00214 0.00175 0.00389 7.56422 R51 2.93797 -0.00001 -0.00015 -0.00002 -0.00017 2.93780 R52 2.06735 -0.00001 -0.00005 -0.00001 -0.00006 2.06729 R53 2.68103 0.00000 0.00003 0.00001 0.00003 2.68107 R54 2.88755 0.00002 0.00008 0.00003 0.00010 2.88766 R55 2.91914 0.00000 -0.00003 0.00001 -0.00003 2.91912 R56 2.07494 0.00001 -0.00001 0.00001 -0.00001 2.07493 R57 2.66373 0.00001 0.00005 0.00002 0.00006 2.66379 R58 2.66122 -0.00002 -0.00003 -0.00002 -0.00006 2.66117 R59 2.88807 0.00000 -0.00006 0.00001 -0.00005 2.88802 R60 2.06960 0.00001 -0.00001 0.00000 -0.00001 2.06959 R61 2.70760 -0.00002 -0.00006 -0.00001 -0.00007 2.70753 R62 2.89753 0.00000 0.00002 0.00003 0.00006 2.89759 R63 2.07733 0.00000 -0.00002 0.00000 -0.00002 2.07731 R64 2.68949 0.00000 -0.00004 0.00001 -0.00003 2.68947 R65 2.06551 0.00000 -0.00001 0.00000 -0.00001 2.06550 R66 1.84195 0.00000 0.00000 0.00000 0.00000 1.84194 R67 1.83400 0.00000 0.00001 0.00000 0.00001 1.83401 R68 1.83832 -0.00001 0.00001 0.00000 0.00001 1.83833 R69 2.53603 0.00008 0.00009 -0.00001 0.00008 2.53611 R70 2.29395 -0.00004 -0.00004 0.00000 -0.00004 2.29391 R71 6.62033 -0.00001 -0.00081 0.00025 -0.00056 6.61976 R72 2.72376 0.00001 0.00010 -0.00001 0.00008 2.72384 R73 4.88818 0.00002 -0.00071 -0.00041 -0.00112 4.88705 R74 2.06712 0.00000 0.00000 -0.00001 0.00000 2.06712 R75 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R76 2.06616 0.00000 -0.00003 0.00001 -0.00003 2.06613 A1 2.17228 -0.00002 -0.00008 0.00001 -0.00007 2.17221 A2 2.14500 0.00007 0.00018 0.00005 0.00022 2.14522 A3 1.95836 -0.00004 -0.00008 -0.00004 -0.00012 1.95824 A4 1.93463 0.00002 0.00020 0.00002 0.00022 1.93485 A5 1.94369 -0.00002 -0.00009 0.00002 -0.00006 1.94363 A6 1.97204 -0.00002 0.00000 -0.00002 -0.00002 1.97202 A7 1.85231 -0.00001 -0.00009 -0.00001 -0.00010 1.85221 A8 1.92947 -0.00002 -0.00003 0.00001 -0.00002 1.92945 A9 1.82529 0.00006 0.00000 -0.00003 -0.00003 1.82526 A10 1.94191 0.00000 -0.00013 -0.00004 -0.00018 1.94174 A11 1.84496 0.00001 0.00013 0.00002 0.00016 1.84512 A12 1.92956 -0.00001 0.00009 -0.00004 0.00005 1.92961 A13 1.88816 -0.00001 0.00000 0.00003 0.00003 1.88819 A14 1.99404 0.00001 -0.00003 0.00000 -0.00003 1.99400 A15 1.85650 0.00000 -0.00004 0.00004 0.00000 1.85650 A16 1.93181 0.00002 0.00007 0.00001 0.00007 1.93188 A17 1.88181 0.00000 -0.00002 -0.00001 -0.00003 1.88178 A18 1.98084 0.00000 0.00000 0.00000 0.00000 1.98084 A19 1.88020 0.00001 -0.00007 0.00002 -0.00005 1.88015 A20 1.97304 -0.00003 -0.00001 -0.00003 -0.00004 1.97299 A21 1.80693 0.00000 0.00002 0.00001 0.00003 1.80697 A22 2.14074 -0.00001 -0.00006 -0.00001 -0.00007 2.14066 A23 2.08501 0.00003 0.00005 0.00006 0.00011 2.08512 A24 2.05591 -0.00002 0.00001 -0.00005 -0.00004 2.05587 A25 1.98421 0.00003 0.00009 0.00000 0.00009 1.98429 A26 2.06800 -0.00019 -0.00007 -0.00001 -0.00008 2.06792 A27 1.91540 0.00001 0.00010 -0.00003 0.00007 1.91547 A28 1.89666 -0.00001 0.00002 -0.00002 0.00000 1.89666 A29 2.10321 -0.00006 0.00004 -0.00009 -0.00004 2.10317 A30 2.08110 0.00006 0.00005 0.00005 0.00009 2.08120 A31 2.09816 0.00000 -0.00008 0.00003 -0.00005 2.09811 A32 2.11953 -0.00002 0.00015 -0.00001 0.00014 2.11967 A33 1.93295 0.00000 0.00004 0.00004 0.00008 1.93303 A34 1.91956 -0.00001 -0.00009 -0.00006 -0.00015 1.91941 A35 1.83287 0.00000 -0.00001 0.00004 0.00004 1.83291 A36 1.92830 0.00000 0.00000 -0.00003 -0.00002 1.92828 A37 1.91977 0.00000 0.00002 0.00001 0.00002 1.91980 A38 1.92841 0.00000 0.00003 0.00000 0.00003 1.92844 A39 1.89933 -0.00001 -0.00002 -0.00001 -0.00003 1.89931 A40 1.93082 -0.00001 0.00008 -0.00008 0.00000 1.93083 A41 1.92245 0.00002 0.00004 0.00004 0.00007 1.92252 A42 1.92166 0.00000 -0.00004 -0.00004 -0.00008 1.92158 A43 1.87635 0.00000 -0.00003 0.00007 0.00004 1.87639 A44 1.91242 0.00001 -0.00003 0.00002 -0.00001 1.91241 A45 1.87481 0.00000 -0.00012 -0.00006 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-0.00010 -0.00021 -3.03938 D197 1.17793 0.00000 -0.00005 -0.00009 -0.00014 1.17779 D198 -0.17836 0.00001 0.00075 0.00049 0.00124 -0.17712 D199 3.01226 0.00001 0.00061 0.00051 0.00112 3.01338 D200 -2.69278 0.00002 0.00088 0.00044 0.00132 -2.69146 D201 -1.67313 0.00000 -0.00020 -0.00033 -0.00053 -1.67366 D202 -1.99218 0.00000 -0.00002 -0.00026 -0.00028 -1.99246 D203 -2.30117 0.00001 0.00000 -0.00019 -0.00019 -2.30136 D204 0.79253 0.00001 0.00007 -0.00004 0.00003 0.79256 D205 0.47348 0.00000 0.00025 0.00002 0.00028 0.47376 D206 0.16450 0.00001 0.00027 0.00010 0.00037 0.16487 D207 1.11348 0.00000 0.00000 -0.00033 -0.00033 1.11315 D208 -3.10707 0.00001 0.00003 -0.00032 -0.00029 -3.10735 D209 -1.04726 -0.00001 -0.00011 -0.00035 -0.00046 -1.04772 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007692 0.001800 NO RMS Displacement 0.001530 0.001200 NO Predicted change in Energy=-4.052788D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 02:37:03 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.884427 -0.000467 1.550262 2 6 0 -3.443461 -1.362960 -0.313750 3 6 0 -4.506795 -0.593607 -1.116726 4 6 0 -4.571010 0.884056 -0.685931 5 6 0 -4.308667 1.019951 0.795590 6 1 0 -5.467600 -1.065716 -0.867301 7 1 0 -3.775764 1.423825 -1.217176 8 1 0 -4.420679 2.004232 1.241698 9 1 0 -3.457228 -2.423912 -0.567686 10 8 0 -3.696048 -1.287830 1.088737 11 8 0 -2.129631 -0.826893 -0.471536 12 8 0 -4.317319 -0.785370 -2.499035 13 1 0 -3.693040 -0.119271 -2.841539 14 8 0 -5.753001 1.542236 -1.101962 15 1 0 -6.515808 1.096294 -0.698266 16 6 0 -3.389869 0.176102 2.964305 17 8 0 -3.896165 -0.550260 3.949139 18 8 0 -2.485109 0.967951 3.186134 19 6 0 -5.036024 -1.418010 3.738958 20 1 0 -5.793092 -0.921484 3.126854 21 1 0 -4.714465 -2.348237 3.268264 22 1 0 -5.430885 -1.611512 4.735283 23 6 0 -0.333461 -0.201930 -1.838623 24 6 0 0.977653 -0.933134 0.099201 25 6 0 0.969506 -2.253159 -0.676764 26 6 0 -0.493017 -2.607303 -1.043611 27 6 0 -1.295211 -1.351102 -1.522959 28 1 0 0.333537 -0.512042 -2.652651 29 1 0 1.344565 -3.039493 -0.012222 30 1 0 -0.436016 -3.324380 -1.865969 31 1 0 -1.904894 -1.582573 -2.397211 32 1 0 0.349477 -1.072147 0.991907 33 8 0 0.433400 0.147344 -0.679691 34 8 0 2.197488 -0.513972 0.641410 35 8 0 1.730045 -2.175409 -1.870602 36 1 0 2.655487 -2.389955 -1.632065 37 8 0 -1.154350 -3.265536 0.021207 38 1 0 -1.443612 -2.590327 0.657777 39 6 0 -1.112872 1.018263 -2.323008 40 8 0 -0.740546 2.169584 -1.746520 41 8 0 -1.975679 0.937159 -3.174748 42 6 0 -1.342085 3.373252 -2.295792 43 1 0 -0.818970 4.196397 -1.810907 44 1 0 -1.197959 3.401355 -3.376847 45 1 0 -2.411495 3.400385 -2.073761 46 6 0 3.715914 1.340127 0.272026 47 6 0 5.267101 0.447642 1.817153 48 6 0 4.980406 -0.994166 1.342613 49 6 0 4.458925 -0.987620 -0.093922 50 6 0 3.245646 -0.058278 -0.218027 51 1 0 4.554209 1.657300 -0.355203 52 1 0 4.229885 -1.456858 1.992268 53 1 0 5.253022 -0.594635 -0.744584 54 1 0 2.904482 -0.014638 -1.255519 55 1 0 5.441117 0.476858 2.900889 56 8 0 4.139463 1.271214 1.624334 57 8 0 6.363694 0.979631 1.111757 58 1 0 7.005279 0.253404 1.006731 59 8 0 6.189003 -1.762878 1.308244 60 1 0 6.367116 -2.119981 2.192923 61 8 0 4.104477 -2.301451 -0.510723 62 1 0 4.869228 -2.874284 -0.328079 63 6 0 2.580913 2.361403 0.210324 64 8 0 2.423653 3.089615 -0.905955 65 8 0 1.782754 2.503682 1.113768 66 6 0 3.392561 3.114532 -1.972829 67 1 0 3.501025 2.131795 -2.440823 68 1 0 2.990464 3.816885 -2.702767 69 1 0 4.360181 3.478373 -1.616816 70 19 0 -0.691026 1.777680 1.317070 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1413445 0.0578015 0.0559707 Leave Link 202 at Fri Oct 17 02:37:03 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5994.7885844010 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 02:37:03 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= 668 RedAO= T EigKep= 1.11D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 649 653 653 653 653 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 02:37:05 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 02:37:05 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= 0.000103 0.000159 -0.000071 Rot= 1.000000 -0.000013 -0.000005 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 Fri Oct 17 02:37:06 2014, MaxMem= 1048576000 cpu: 8.4 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99777890264 DIIS: error= 9.86D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99777890264 IErMin= 1 ErrMin= 9.86D-05 ErrMax= 9.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-06 BMatP= 4.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=5.53D-06 MaxDP=4.19D-04 OVMax= 4.42D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.53D-06 CP: 1.00D+00 E= -2771.99778839429 Delta-E= -0.000009491649 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99778839429 IErMin= 2 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 4.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.626D-01 0.106D+01 Coeff: -0.626D-01 0.106D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=7.35D-05 DE=-9.49D-06 OVMax= 1.03D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 1.07D+00 E= -2771.99778836373 Delta-E= 0.000000030564 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99778839429 IErMin= 2 ErrMin= 1.21D-05 ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-01 0.680D+00 0.374D+00 Coeff: -0.535D-01 0.680D+00 0.374D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.56D-07 MaxDP=5.57D-05 DE= 3.06D-08 OVMax= 7.33D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.06D-07 CP: 1.00D+00 1.09D+00 4.70D-01 E= -2771.99778853043 Delta-E= -0.000000166705 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99778853043 IErMin= 4 ErrMin= 2.56D-06 ErrMax= 2.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-09 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-01 0.238D+00 0.194D+00 0.588D+00 Coeff: -0.203D-01 0.238D+00 0.194D+00 0.588D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=1.74D-05 DE=-1.67D-07 OVMax= 1.68D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.09D+00 4.89D-01 7.17D-01 E= -2771.99778853516 Delta-E= -0.000000004728 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99778853516 IErMin= 5 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 8.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-02 0.674D-01 0.776D-01 0.382D+00 0.479D+00 Coeff: -0.625D-02 0.674D-01 0.776D-01 0.382D+00 0.479D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.53D-08 MaxDP=6.03D-06 DE=-4.73D-09 OVMax= 5.15D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.55D-08 CP: 1.00D+00 1.09D+00 4.98D-01 7.95D-01 6.36D-01 E= -2771.99778853709 Delta-E= -0.000000001934 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99778853709 IErMin= 6 ErrMin= 1.78D-07 ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-11 BMatP= 2.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.818D-03 0.618D-02 0.163D-01 0.116D+00 0.218D+00 0.644D+00 Coeff: -0.818D-03 0.618D-02 0.163D-01 0.116D+00 0.218D+00 0.644D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=9.63D-07 DE=-1.93D-09 OVMax= 1.18D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.09D+00 5.02D-01 8.09D-01 6.64D-01 CP: 7.10D-01 E= -2771.99778853715 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 5.74D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99778853715 IErMin= 7 ErrMin= 5.74D-08 ErrMax= 5.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 7.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-03-0.487D-02-0.238D-03 0.187D-01 0.622D-01 0.347D+00 Coeff-Com: 0.577D+00 Coeff: 0.286D-03-0.487D-02-0.238D-03 0.187D-01 0.622D-01 0.347D+00 Coeff: 0.577D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.02D-09 MaxDP=3.26D-07 DE=-5.64D-11 OVMax= 4.77D-07 SCF Done: E(RB3LYP) = -2771.99778854 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0072 KE= 2.752223528883D+03 PE=-1.846845552792D+04 EE= 6.949445626100D+03 Leave Link 502 at Fri Oct 17 02:39:05 2014, MaxMem= 1048576000 cpu: 946.4 (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 Fri Oct 17 02:39:05 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 02:39:05 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Fri Oct 17 02:40:00 2014, MaxMem= 1048576000 cpu: 439.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.28505293D-01 4.03215808D-01 7.00174539D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007630 0.000008192 -0.000013977 2 6 -0.000049345 0.000009568 0.000014631 3 6 0.000006703 0.000001458 -0.000004740 4 6 0.000007548 -0.000018473 0.000016558 5 6 0.000006719 -0.000012180 0.000012121 6 1 -0.000000434 -0.000009204 0.000002465 7 1 0.000010937 0.000004384 -0.000015194 8 1 -0.000005278 0.000009600 -0.000014141 9 1 -0.000000449 -0.000015684 -0.000004461 10 8 0.000020514 -0.000034370 -0.000019561 11 8 0.000030721 0.000017557 0.000013710 12 8 0.000015547 0.000006744 -0.000010354 13 1 -0.000011083 -0.000005610 0.000003739 14 8 -0.000024802 0.000022971 0.000011035 15 1 0.000008970 -0.000006073 -0.000014731 16 6 -0.000047390 0.000094817 0.000043760 17 8 -0.000023872 -0.000054358 -0.000022772 18 8 0.000013167 -0.000050733 -0.000003376 19 6 0.000026427 0.000031534 0.000006826 20 1 0.000001291 -0.000008386 -0.000009539 21 1 0.000004784 -0.000012292 -0.000006973 22 1 -0.000005019 -0.000003296 -0.000002554 23 6 -0.000031289 0.000003218 -0.000045611 24 6 0.000018067 -0.000021255 -0.000023752 25 6 -0.000020899 -0.000001024 0.000023813 26 6 0.000008144 0.000025788 0.000015759 27 6 0.000005815 0.000001689 -0.000001958 28 1 0.000007160 -0.000005555 0.000001879 29 1 0.000004567 -0.000005616 0.000003398 30 1 0.000013335 -0.000005438 -0.000011260 31 1 -0.000008190 -0.000016233 -0.000002615 32 1 -0.000006364 -0.000001184 0.000012765 33 8 0.000029441 0.000003690 0.000056948 34 8 -0.000018573 0.000013962 -0.000009433 35 8 0.000028681 0.000018131 -0.000016605 36 1 -0.000005188 -0.000011722 -0.000007502 37 8 -0.000039203 -0.000003714 -0.000014725 38 1 0.000029608 -0.000006432 0.000001857 39 6 -0.000001539 0.000004046 0.000019782 40 8 0.000006198 0.000022370 -0.000038610 41 8 -0.000020419 0.000001910 -0.000011326 42 6 -0.000000990 -0.000011172 0.000024914 43 1 0.000000719 0.000010795 -0.000013551 44 1 -0.000000171 -0.000002170 -0.000005072 45 1 -0.000002259 0.000002532 -0.000002990 46 6 0.000013344 0.000002843 0.000017074 47 6 0.000011698 0.000030680 -0.000009440 48 6 0.000001654 -0.000001959 0.000005593 49 6 -0.000006668 0.000006987 -0.000003579 50 6 0.000012148 -0.000012868 0.000004187 51 1 0.000013922 0.000011085 -0.000012373 52 1 -0.000008887 -0.000012276 0.000002254 53 1 0.000003188 0.000009993 -0.000003375 54 1 -0.000008031 0.000004935 -0.000007024 55 1 -0.000001596 -0.000006414 0.000014379 56 8 0.000000127 -0.000005790 0.000004800 57 8 -0.000004208 0.000000568 0.000008280 58 1 -0.000005553 0.000000725 -0.000002788 59 8 -0.000010711 -0.000017505 0.000006409 60 1 0.000004395 0.000011185 0.000000613 61 8 0.000000709 -0.000018875 0.000000992 62 1 -0.000007292 0.000009897 -0.000002771 63 6 -0.000041243 -0.000013266 0.000032041 64 8 0.000054137 0.000013879 -0.000015866 65 8 0.000036081 0.000023200 0.000013478 66 6 -0.000031521 -0.000021109 0.000002726 67 1 0.000004720 0.000006897 0.000006413 68 1 -0.000001178 0.000005580 0.000003470 69 1 0.000005487 0.000004042 0.000010929 70 19 -0.000009400 -0.000025218 -0.000014995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094817 RMS 0.000018152 Leave Link 716 at Fri Oct 17 02:40:00 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129019 RMS 0.000013603 Search for a local minimum. Step number 41 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13603D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -6.19D-07 DEPred=-4.05D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.79D-02 DXMaxT set to 9.04D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 1 0 -1 0 0 1 0 1 0 0 -1 1 ITU= 0 Eigenvalues --- 0.00043 0.00147 0.00252 0.00316 0.00375 Eigenvalues --- 0.00551 0.00628 0.00710 0.00778 0.00868 Eigenvalues --- 0.00997 0.01074 0.01280 0.01332 0.01399 Eigenvalues --- 0.01455 0.01484 0.01561 0.01585 0.01615 Eigenvalues --- 0.01660 0.01687 0.01808 0.01921 0.01954 Eigenvalues --- 0.02056 0.02170 0.02177 0.02294 0.02479 Eigenvalues --- 0.02551 0.02731 0.02872 0.03042 0.03149 Eigenvalues --- 0.03326 0.03458 0.03650 0.03714 0.03831 Eigenvalues --- 0.03957 0.04087 0.04223 0.04485 0.04583 Eigenvalues --- 0.04709 0.04777 0.04912 0.05010 0.05033 Eigenvalues --- 0.05156 0.05181 0.05257 0.05315 0.05350 Eigenvalues --- 0.05609 0.05680 0.05786 0.05904 0.06305 Eigenvalues --- 0.06461 0.06614 0.06667 0.06726 0.06960 Eigenvalues --- 0.07064 0.07127 0.07230 0.07418 0.07466 Eigenvalues --- 0.07788 0.07902 0.07982 0.08443 0.08874 Eigenvalues --- 0.09089 0.09123 0.09586 0.09767 0.10048 Eigenvalues --- 0.10140 0.10286 0.10339 0.10786 0.10850 Eigenvalues --- 0.10951 0.11353 0.12050 0.12270 0.13103 Eigenvalues --- 0.13415 0.14165 0.14685 0.15459 0.15529 Eigenvalues --- 0.15702 0.15914 0.15989 0.15993 0.16002 Eigenvalues --- 0.16006 0.16022 0.16029 0.16064 0.16084 Eigenvalues --- 0.16233 0.16364 0.16503 0.16656 0.17131 Eigenvalues --- 0.17412 0.18379 0.18488 0.18584 0.18815 Eigenvalues --- 0.19155 0.19490 0.19831 0.20435 0.20658 Eigenvalues --- 0.21000 0.21588 0.22461 0.22658 0.23274 Eigenvalues --- 0.24089 0.24397 0.24859 0.24941 0.25452 Eigenvalues --- 0.25872 0.26097 0.26772 0.26872 0.27151 Eigenvalues --- 0.27233 0.27324 0.28056 0.28992 0.30098 Eigenvalues --- 0.30812 0.31354 0.31427 0.31521 0.31653 Eigenvalues --- 0.31734 0.31786 0.31807 0.31820 0.31853 Eigenvalues --- 0.31862 0.32016 0.32068 0.32320 0.33401 Eigenvalues --- 0.33583 0.33813 0.33949 0.33991 0.34064 Eigenvalues --- 0.34093 0.34207 0.34291 0.34404 0.34470 Eigenvalues --- 0.34503 0.35565 0.37155 0.38112 0.38679 Eigenvalues --- 0.39604 0.39690 0.41208 0.41743 0.42024 Eigenvalues --- 0.42425 0.43366 0.43542 0.43729 0.44041 Eigenvalues --- 0.44539 0.44838 0.45170 0.45552 0.45603 Eigenvalues --- 0.46620 0.47211 0.48153 0.50468 0.54438 Eigenvalues --- 0.55696 0.55855 0.56955 0.57558 0.57738 Eigenvalues --- 0.57821 0.58090 0.58230 0.63444 0.65514 Eigenvalues --- 0.80494 0.98117 1.00202 2.22082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-1.23125510D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.29D-06 SmlDif= 1.00D-05 RMS Error= 0.3676348233D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.63550 -0.44414 -0.45332 0.19950 0.06246 Iteration 1 RMS(Cart)= 0.00132012 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 ITry= 1 IFail=0 DXMaxC= 6.57D-03 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52882 0.00000 -0.00003 0.00000 -0.00002 2.52880 R2 2.60878 0.00003 0.00006 0.00001 0.00006 2.60884 R3 2.85047 0.00002 -0.00006 0.00002 -0.00004 2.85043 R4 2.90757 -0.00001 -0.00004 0.00000 -0.00004 2.90753 R5 2.06170 0.00002 -0.00002 0.00001 -0.00001 2.06169 R6 2.69670 -0.00001 0.00005 0.00000 0.00005 2.69674 R7 2.69802 0.00005 0.00002 0.00002 0.00005 2.69807 R8 2.91116 0.00001 -0.00003 0.00000 -0.00004 2.91112 R9 2.07719 0.00001 -0.00001 0.00001 0.00000 2.07719 R10 2.66140 0.00000 0.00001 0.00000 0.00001 2.66141 R11 2.85480 0.00000 0.00002 -0.00001 0.00001 2.85481 R12 2.07525 0.00002 -0.00004 0.00002 -0.00003 2.07523 R13 2.67474 0.00002 0.00004 0.00001 0.00005 2.67479 R14 2.05309 0.00000 -0.00001 0.00001 0.00000 2.05308 R15 2.72314 0.00003 -0.00001 0.00001 0.00000 2.72314 R16 1.84257 -0.00001 0.00001 -0.00001 0.00000 1.84258 R17 1.83577 -0.00001 0.00001 -0.00001 0.00000 1.83577 R18 2.50261 0.00000 -0.00002 0.00002 0.00000 2.50261 R19 2.31043 -0.00002 -0.00001 -0.00001 -0.00001 2.31042 R20 2.73615 -0.00004 -0.00001 -0.00003 -0.00005 2.73610 R21 2.06522 0.00000 0.00000 -0.00001 -0.00001 2.06521 R22 2.06169 0.00001 0.00000 0.00001 0.00001 2.06169 R23 2.05800 0.00000 0.00000 0.00001 0.00001 2.05801 R24 2.89394 0.00002 0.00006 -0.00003 0.00003 2.89397 R25 2.07328 0.00000 -0.00001 0.00002 0.00000 2.07328 R26 2.70778 0.00006 0.00003 0.00006 0.00009 2.70787 R27 2.88515 0.00002 -0.00007 0.00002 -0.00005 2.88510 R28 2.89360 -0.00001 -0.00005 0.00003 -0.00002 2.89358 R29 2.07943 0.00001 -0.00001 0.00003 0.00002 2.07945 R30 2.71905 0.00000 0.00001 -0.00002 -0.00002 2.71903 R31 2.64405 -0.00001 0.00011 -0.00003 0.00008 2.64413 R32 2.92692 0.00000 0.00010 -0.00001 0.00009 2.92701 R33 2.07061 0.00001 0.00000 0.00001 0.00001 2.07062 R34 2.67896 0.00003 -0.00007 0.00006 -0.00001 2.67895 R35 2.95869 0.00000 -0.00001 -0.00003 -0.00004 2.95865 R36 2.06467 0.00001 -0.00002 0.00001 -0.00001 2.06465 R37 2.67546 0.00000 0.00000 0.00000 -0.00001 2.67545 R38 2.06111 0.00001 -0.00002 0.00001 -0.00001 2.06110 R39 2.70232 0.00000 0.00009 0.00001 0.00010 2.70242 R40 1.85094 0.00000 0.00001 0.00000 0.00001 1.85095 R41 1.83683 -0.00001 0.00001 -0.00001 0.00000 1.83683 R42 2.53287 0.00001 0.00001 -0.00004 -0.00002 2.53285 R43 2.29621 0.00002 -0.00002 0.00002 0.00000 2.29621 R44 7.07193 -0.00001 0.00159 0.00087 0.00246 7.07439 R45 2.74652 -0.00002 -0.00015 -0.00001 -0.00016 2.74637 R46 5.83727 0.00001 0.00205 0.00201 0.00406 5.84134 R47 2.05827 0.00000 0.00002 0.00000 0.00002 2.05828 R48 2.06166 0.00001 0.00000 0.00000 0.00000 2.06165 R49 2.06462 0.00000 0.00003 0.00001 0.00003 2.06466 R50 7.56422 0.00002 0.00141 0.00190 0.00331 7.56753 R51 2.93780 0.00002 -0.00011 0.00004 -0.00007 2.93773 R52 2.06729 0.00002 -0.00003 0.00003 -0.00001 2.06728 R53 2.68107 0.00000 0.00003 0.00000 0.00002 2.68109 R54 2.88766 0.00000 0.00009 -0.00001 0.00007 2.88773 R55 2.91912 0.00002 -0.00001 0.00003 0.00002 2.91913 R56 2.07493 0.00001 0.00000 0.00001 0.00001 2.07495 R57 2.66379 -0.00001 0.00004 -0.00002 0.00002 2.66381 R58 2.66117 -0.00001 -0.00006 0.00000 -0.00006 2.66111 R59 2.88802 0.00001 -0.00006 0.00002 -0.00004 2.88798 R60 2.06959 0.00001 0.00000 0.00001 0.00001 2.06960 R61 2.70753 0.00000 -0.00006 0.00001 -0.00005 2.70748 R62 2.89759 -0.00001 0.00004 -0.00004 0.00000 2.89758 R63 2.07731 0.00001 -0.00001 0.00001 0.00000 2.07731 R64 2.68947 0.00001 -0.00001 0.00001 0.00000 2.68947 R65 2.06550 0.00001 0.00000 0.00001 0.00001 2.06551 R66 1.84194 0.00000 0.00000 0.00000 0.00000 1.84194 R67 1.83401 0.00000 0.00001 0.00000 0.00001 1.83402 R68 1.83833 -0.00001 0.00000 0.00000 0.00000 1.83832 R69 2.53611 0.00000 0.00011 -0.00005 0.00006 2.53617 R70 2.29391 -0.00001 -0.00005 0.00001 -0.00004 2.29387 R71 6.61976 0.00001 -0.00027 -0.00013 -0.00040 6.61937 R72 2.72384 -0.00002 0.00005 -0.00004 0.00001 2.72385 R73 4.88705 0.00002 -0.00027 -0.00006 -0.00034 4.88672 R74 2.06712 -0.00001 0.00000 -0.00001 -0.00001 2.06711 R75 2.05953 0.00000 0.00000 0.00000 0.00000 2.05954 R76 2.06613 0.00001 -0.00002 0.00001 0.00000 2.06613 A1 2.17221 -0.00001 -0.00005 0.00001 -0.00004 2.17217 A2 2.14522 0.00003 0.00024 -0.00002 0.00021 2.14544 A3 1.95824 -0.00002 -0.00015 0.00000 -0.00016 1.95808 A4 1.93485 0.00001 0.00018 -0.00004 0.00013 1.93498 A5 1.94363 -0.00001 -0.00006 0.00003 -0.00003 1.94360 A6 1.97202 -0.00003 0.00004 -0.00002 0.00002 1.97203 A7 1.85221 -0.00001 -0.00010 0.00002 -0.00008 1.85213 A8 1.92945 -0.00001 -0.00005 -0.00002 -0.00007 1.92938 A9 1.82526 0.00005 -0.00004 0.00005 0.00001 1.82527 A10 1.94174 0.00000 -0.00011 0.00000 -0.00011 1.94163 A11 1.84512 0.00000 0.00009 -0.00003 0.00006 1.84518 A12 1.92961 -0.00001 0.00007 -0.00002 0.00005 1.92966 A13 1.88819 0.00000 0.00003 0.00000 0.00003 1.88822 A14 1.99400 0.00001 -0.00006 0.00004 -0.00002 1.99398 A15 1.85650 0.00000 0.00000 0.00001 0.00001 1.85651 A16 1.93188 0.00000 0.00008 -0.00003 0.00005 1.93193 A17 1.88178 0.00000 -0.00002 0.00001 -0.00002 1.88176 A18 1.98084 0.00000 0.00000 0.00002 0.00003 1.98087 A19 1.88015 0.00001 -0.00001 0.00002 0.00001 1.88016 A20 1.97299 -0.00001 -0.00007 -0.00001 -0.00008 1.97292 A21 1.80697 0.00000 0.00001 -0.00001 0.00000 1.80697 A22 2.14066 0.00000 -0.00007 0.00002 -0.00006 2.14060 A23 2.08512 0.00002 0.00015 0.00001 0.00016 2.08528 A24 2.05587 -0.00001 -0.00007 -0.00003 -0.00010 2.05577 A25 1.98429 0.00001 0.00011 0.00000 0.00011 1.98440 A26 2.06792 -0.00013 -0.00012 0.00000 -0.00011 2.06781 A27 1.91547 0.00000 0.00005 -0.00001 0.00004 1.91552 A28 1.89666 -0.00001 -0.00001 -0.00001 -0.00002 1.89664 A29 2.10317 -0.00005 -0.00007 0.00000 -0.00007 2.10310 A30 2.08120 0.00004 0.00007 -0.00002 0.00006 2.08125 A31 2.09811 0.00002 -0.00001 0.00001 0.00000 2.09811 A32 2.11967 -0.00002 0.00009 0.00008 0.00017 2.11984 A33 1.93303 0.00000 0.00006 0.00005 0.00011 1.93315 A34 1.91941 -0.00001 -0.00010 -0.00004 -0.00014 1.91927 A35 1.83291 0.00000 0.00003 0.00003 0.00006 1.83297 A36 1.92828 0.00000 -0.00002 -0.00003 -0.00005 1.92823 A37 1.91980 0.00000 0.00002 0.00000 0.00002 1.91981 A38 1.92844 0.00000 0.00002 -0.00001 0.00001 1.92845 A39 1.89931 -0.00001 -0.00001 0.00002 0.00000 1.89931 A40 1.93083 0.00000 -0.00004 -0.00006 -0.00010 1.93073 A41 1.92252 0.00001 0.00009 0.00004 0.00013 1.92265 A42 1.92158 0.00000 -0.00007 -0.00002 -0.00009 1.92149 A43 1.87639 0.00000 0.00003 0.00001 0.00004 1.87644 A44 1.91241 0.00001 0.00000 0.00001 0.00001 1.91242 A45 1.87462 0.00000 -0.00011 0.00004 -0.00007 1.87455 A46 1.95090 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-0.00015 0.00002 -0.00013 1.17766 D198 -0.17712 0.00001 0.00098 0.00029 0.00128 -0.17584 D199 3.01338 0.00000 0.00087 0.00005 0.00092 3.01430 D200 -2.69146 0.00001 0.00109 0.00038 0.00147 -2.68999 D201 -1.67366 0.00001 -0.00009 -0.00024 -0.00033 -1.67399 D202 -1.99246 0.00001 0.00002 -0.00017 -0.00015 -1.99262 D203 -2.30136 0.00001 0.00005 -0.00009 -0.00003 -2.30139 D204 0.79256 -0.00001 0.00011 -0.00016 -0.00005 0.79252 D205 0.47376 -0.00001 0.00022 -0.00009 0.00013 0.47389 D206 0.16487 0.00000 0.00026 -0.00001 0.00025 0.16512 D207 1.11315 0.00000 -0.00011 -0.00033 -0.00044 1.11271 D208 -3.10735 0.00000 -0.00005 -0.00033 -0.00037 -3.10772 D209 -1.04772 0.00000 -0.00021 -0.00030 -0.00051 -1.04822 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006571 0.001800 NO RMS Displacement 0.001321 0.001200 NO Predicted change in Energy=-2.809215D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 02:40:01 2014, MaxMem= 1048576000 cpu: 1.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.883392 -0.000386 1.551032 2 6 0 -3.442880 -1.363078 -0.313109 3 6 0 -4.506571 -0.593880 -1.115723 4 6 0 -4.570432 0.883827 -0.685094 5 6 0 -4.307917 1.019915 0.796384 6 1 0 -5.467291 -1.065891 -0.865792 7 1 0 -3.775152 1.423351 -1.216508 8 1 0 -4.420160 2.004240 1.242331 9 1 0 -3.456612 -2.424085 -0.566796 10 8 0 -3.694925 -1.287767 1.089491 11 8 0 -2.129108 -0.826981 -0.471501 12 8 0 -4.317746 -0.785806 -2.498105 13 1 0 -3.694078 -0.119404 -2.841130 14 8 0 -5.752361 1.542236 -1.101028 15 1 0 -6.515223 1.096244 -0.697490 16 6 0 -3.388750 0.175990 2.965048 17 8 0 -3.894909 -0.550683 3.949724 18 8 0 -2.483794 0.967581 3.186953 19 6 0 -5.034635 -1.418579 3.739616 20 1 0 -5.790746 -0.923226 3.125392 21 1 0 -4.712461 -2.349752 3.271208 22 1 0 -5.431001 -1.610105 4.735731 23 6 0 -0.333940 -0.201648 -1.839889 24 6 0 0.977121 -0.932650 0.097982 25 6 0 0.969587 -2.252616 -0.678072 26 6 0 -0.492812 -2.607080 -1.045303 27 6 0 -1.295495 -1.350868 -1.523727 28 1 0 0.332954 -0.511898 -2.653952 29 1 0 1.344686 -3.038905 -0.013491 30 1 0 -0.435353 -3.323487 -1.868202 31 1 0 -1.905833 -1.582237 -2.397545 32 1 0 0.348461 -1.071887 0.990323 33 8 0 0.433203 0.147818 -0.681141 34 8 0 2.196464 -0.513018 0.641042 35 8 0 1.730315 -2.174677 -1.871772 36 1 0 2.655693 -2.389436 -1.633165 37 8 0 -1.154099 -3.266581 0.018754 38 1 0 -1.442410 -2.592207 0.656636 39 6 0 -1.113432 1.018444 -2.324314 40 8 0 -0.740345 2.169915 -1.748648 41 8 0 -1.976917 0.937137 -3.175346 42 6 0 -1.342386 3.373475 -2.297385 43 1 0 -0.817607 4.196679 -1.814384 44 1 0 -1.201087 3.400810 -3.378831 45 1 0 -2.411216 3.401469 -2.072595 46 6 0 3.715813 1.340429 0.272363 47 6 0 5.265930 0.447479 1.818286 48 6 0 4.978858 -0.994254 1.343720 49 6 0 4.458224 -0.987570 -0.093098 50 6 0 3.245339 -0.057806 -0.217861 51 1 0 4.554489 1.657297 -0.354504 52 1 0 4.227704 -1.456547 1.992938 53 1 0 5.252789 -0.594839 -0.743340 54 1 0 2.904718 -0.014093 -1.255532 55 1 0 5.439428 0.476682 2.902113 56 8 0 4.138738 1.271542 1.624881 57 8 0 6.362966 0.978992 1.113279 58 1 0 7.004286 0.252505 1.008450 59 8 0 6.187081 -1.763547 1.310192 60 1 0 6.364735 -2.120257 2.195127 61 8 0 4.103539 -2.301284 -0.510076 62 1 0 4.868025 -2.874382 -0.327161 63 6 0 2.581230 2.362195 0.210152 64 8 0 2.424794 3.090674 -0.906110 65 8 0 1.782868 2.504936 1.113316 66 6 0 3.393464 3.114300 -1.973236 67 1 0 3.500702 2.131313 -2.440975 68 1 0 2.991957 3.816969 -2.703198 69 1 0 4.361573 3.477243 -1.617640 70 19 0 -0.690261 1.777464 1.317030 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1412925 0.0578129 0.0559787 Leave Link 202 at Fri Oct 17 02:40:01 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5994.7359142142 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 02:40:01 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= 668 RedAO= T EigKep= 1.11D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 649 653 653 653 653 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 02:40:02 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 02:40:02 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= 0.000102 0.000110 -0.000035 Rot= 1.000000 -0.000016 -0.000006 -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 Fri Oct 17 02:40:04 2014, MaxMem= 1048576000 cpu: 8.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99778076174 DIIS: error= 7.54D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99778076174 IErMin= 1 ErrMin= 7.54D-05 ErrMax= 7.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-06 BMatP= 4.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=5.24D-06 MaxDP=3.22D-04 OVMax= 3.79D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.24D-06 CP: 1.00D+00 E= -2771.99778885673 Delta-E= -0.000008094983 Rises=F Damp=F DIIS: error= 9.10D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99778885673 IErMin= 2 ErrMin= 9.10D-06 ErrMax= 9.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-08 BMatP= 4.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-01 0.106D+01 Coeff: -0.646D-01 0.106D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=6.14D-05 DE=-8.09D-06 OVMax= 8.72D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 9.23D-07 CP: 1.00D+00 1.08D+00 E= -2771.99778885302 Delta-E= 0.000000003703 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99778885673 IErMin= 2 ErrMin= 9.10D-06 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 7.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-01 0.666D+00 0.386D+00 Coeff: -0.521D-01 0.666D+00 0.386D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.61D-07 MaxDP=4.77D-05 DE= 3.70D-09 OVMax= 6.31D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.91D-07 CP: 1.00D+00 1.09D+00 4.85D-01 E= -2771.99778896698 Delta-E= -0.000000113952 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99778896698 IErMin= 4 ErrMin= 2.71D-06 ErrMax= 2.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-09 BMatP= 7.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-01 0.227D+00 0.207D+00 0.585D+00 Coeff: -0.195D-01 0.227D+00 0.207D+00 0.585D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=1.67D-05 DE=-1.14D-07 OVMax= 1.72D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.09D+00 5.16D-01 7.19D-01 E= -2771.99778897134 Delta-E= -0.000000004362 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99778897134 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 7.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.609D-02 0.650D-01 0.853D-01 0.371D+00 0.485D+00 Coeff: -0.609D-02 0.650D-01 0.853D-01 0.371D+00 0.485D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.62D-08 MaxDP=5.94D-06 DE=-4.36D-09 OVMax= 4.96D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.46D-08 CP: 1.00D+00 1.09D+00 5.25D-01 7.81D-01 6.49D-01 E= -2771.99778897258 Delta-E= -0.000000001237 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99778897258 IErMin= 6 ErrMin= 2.17D-07 ErrMax= 2.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-11 BMatP= 1.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-03 0.617D-02 0.195D-01 0.121D+00 0.245D+00 0.609D+00 Coeff: -0.823D-03 0.617D-02 0.195D-01 0.121D+00 0.245D+00 0.609D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=1.30D-06 DE=-1.24D-09 OVMax= 1.36D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 1.00D+00 1.09D+00 5.28D-01 7.98D-01 6.80D-01 CP: 6.64D-01 E= -2771.99778897254 Delta-E= 0.000000000036 Rises=F Damp=F DIIS: error= 6.34D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2771.99778897258 IErMin= 7 ErrMin= 6.34D-08 ErrMax= 6.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 8.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-03-0.471D-02 0.107D-02 0.254D-01 0.833D-01 0.351D+00 Coeff-Com: 0.544D+00 Coeff: 0.263D-03-0.471D-02 0.107D-02 0.254D-01 0.833D-01 0.351D+00 Coeff: 0.544D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.56D-09 MaxDP=6.59D-07 DE= 3.64D-11 OVMax= 9.33D-07 SCF Done: E(RB3LYP) = -2771.99778897 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0072 KE= 2.752223179299D+03 PE=-1.846834975419D+04 EE= 6.949392871709D+03 Leave Link 502 at Fri Oct 17 02:42:02 2014, MaxMem= 1048576000 cpu: 941.2 (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 Fri Oct 17 02:42:02 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 02:42:02 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 Fri Oct 17 02:42:57 2014, MaxMem= 1048576000 cpu: 436.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.29444396D-01 4.01692175D-01 7.00683903D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017905 -0.000021253 -0.000028254 2 6 -0.000036611 0.000010140 0.000041956 3 6 0.000006267 0.000014737 -0.000010767 4 6 -0.000013601 -0.000002914 0.000015629 5 6 0.000006876 -0.000008604 -0.000000841 6 1 -0.000001188 -0.000012327 0.000007247 7 1 0.000015040 0.000010446 -0.000018324 8 1 -0.000000254 0.000007110 -0.000004487 9 1 -0.000009317 -0.000014651 -0.000014413 10 8 0.000025550 -0.000017417 -0.000024467 11 8 0.000016689 0.000015262 0.000011084 12 8 0.000012510 0.000005189 -0.000012473 13 1 -0.000008465 -0.000007874 0.000008468 14 8 -0.000013915 0.000010828 0.000010045 15 1 0.000008667 -0.000004180 -0.000013951 16 6 -0.000019080 0.000054879 0.000037899 17 8 -0.000027140 -0.000037805 -0.000010055 18 8 0.000007196 -0.000028454 -0.000008569 19 6 0.000023341 0.000033329 0.000001207 20 1 0.000000771 -0.000006449 -0.000007728 21 1 0.000004426 -0.000012725 -0.000008678 22 1 -0.000004139 -0.000005520 -0.000003088 23 6 -0.000026257 -0.000010427 -0.000020397 24 6 0.000040344 0.000015753 -0.000009872 25 6 -0.000027435 -0.000019278 0.000029761 26 6 0.000005412 0.000019519 0.000014695 27 6 0.000032983 -0.000003462 -0.000004678 28 1 0.000005135 -0.000004988 -0.000003042 29 1 0.000003175 -0.000003079 -0.000000549 30 1 0.000009592 -0.000000402 -0.000020666 31 1 -0.000008307 -0.000015794 -0.000001831 32 1 -0.000010358 -0.000001946 0.000010794 33 8 0.000022245 -0.000004259 0.000041405 34 8 -0.000021382 -0.000010137 -0.000030430 35 8 0.000040972 0.000026517 -0.000018096 36 1 -0.000016574 -0.000003212 0.000003585 37 8 -0.000031065 0.000006387 -0.000004501 38 1 0.000024212 -0.000006731 0.000002231 39 6 -0.000003146 0.000023956 0.000030920 40 8 0.000022417 -0.000007766 -0.000028629 41 8 -0.000029662 0.000001439 -0.000014463 42 6 -0.000028332 0.000028994 0.000025079 43 1 0.000001563 0.000006057 -0.000014145 44 1 0.000009546 -0.000015175 -0.000003631 45 1 -0.000001380 0.000001422 -0.000010335 46 6 0.000002564 0.000025921 0.000011150 47 6 -0.000010798 0.000032427 -0.000013305 48 6 -0.000005385 -0.000002875 0.000020521 49 6 -0.000011749 0.000002380 -0.000006644 50 6 -0.000003942 -0.000017170 0.000010825 51 1 0.000015534 0.000013803 -0.000016622 52 1 -0.000007238 -0.000008049 0.000004448 53 1 0.000004378 0.000006322 -0.000004021 54 1 -0.000009488 0.000004311 -0.000005216 55 1 0.000006495 -0.000002051 0.000009628 56 8 -0.000011176 -0.000026253 0.000001666 57 8 0.000019440 -0.000003328 0.000011590 58 1 -0.000001151 0.000001499 0.000000166 59 8 0.000001993 -0.000013607 0.000000012 60 1 0.000000487 0.000010522 -0.000003151 61 8 0.000005841 -0.000023107 -0.000005570 62 1 -0.000004694 0.000013050 0.000003077 63 6 -0.000010177 0.000015689 -0.000016534 64 8 0.000059125 -0.000014920 0.000002013 65 8 0.000013200 0.000018416 0.000036054 66 6 -0.000035076 -0.000010812 0.000015141 67 1 0.000009581 0.000009535 0.000000042 68 1 -0.000007247 -0.000005000 -0.000000897 69 1 0.000008120 -0.000003408 0.000021553 70 19 -0.000018052 -0.000028427 -0.000016572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059125 RMS 0.000017036 Leave Link 716 at Fri Oct 17 02:42:57 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 0.000064123 RMS 0.000011267 Search for a local minimum. Step number 42 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11267D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -4.35D-07 DEPred=-2.81D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.54D-02 DXMaxT set to 9.04D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 1 0 -1 0 0 1 0 1 0 0 -1 ITU= 1 0 Eigenvalues --- 0.00041 0.00148 0.00223 0.00311 0.00371 Eigenvalues --- 0.00542 0.00627 0.00686 0.00764 0.00852 Eigenvalues --- 0.00936 0.01051 0.01289 0.01332 0.01395 Eigenvalues --- 0.01430 0.01486 0.01557 0.01572 0.01611 Eigenvalues --- 0.01668 0.01691 0.01780 0.01926 0.01951 Eigenvalues --- 0.02062 0.02167 0.02191 0.02287 0.02486 Eigenvalues --- 0.02550 0.02737 0.02863 0.03005 0.03147 Eigenvalues --- 0.03356 0.03461 0.03643 0.03711 0.03814 Eigenvalues --- 0.03944 0.04090 0.04225 0.04484 0.04582 Eigenvalues --- 0.04708 0.04787 0.04905 0.05013 0.05033 Eigenvalues --- 0.05132 0.05179 0.05242 0.05313 0.05353 Eigenvalues --- 0.05612 0.05725 0.05788 0.05924 0.06309 Eigenvalues --- 0.06458 0.06573 0.06661 0.06774 0.06961 Eigenvalues --- 0.07001 0.07088 0.07252 0.07430 0.07459 Eigenvalues --- 0.07666 0.07861 0.07961 0.08287 0.08862 Eigenvalues --- 0.09086 0.09190 0.09567 0.09758 0.10027 Eigenvalues --- 0.10146 0.10305 0.10337 0.10798 0.10850 Eigenvalues --- 0.11037 0.11370 0.12020 0.12285 0.13140 Eigenvalues --- 0.13455 0.13976 0.14682 0.15432 0.15680 Eigenvalues --- 0.15816 0.15913 0.15992 0.15993 0.16002 Eigenvalues --- 0.16011 0.16028 0.16037 0.16070 0.16091 Eigenvalues --- 0.16273 0.16394 0.16589 0.16663 0.17358 Eigenvalues --- 0.17564 0.18401 0.18473 0.18662 0.18816 Eigenvalues --- 0.19170 0.19425 0.19803 0.20287 0.20683 Eigenvalues --- 0.20959 0.21612 0.22580 0.22858 0.23321 Eigenvalues --- 0.24072 0.24418 0.24898 0.24956 0.25509 Eigenvalues --- 0.25886 0.26126 0.26760 0.26874 0.27177 Eigenvalues --- 0.27200 0.27445 0.28078 0.29203 0.30120 Eigenvalues --- 0.30810 0.31351 0.31430 0.31516 0.31649 Eigenvalues --- 0.31738 0.31792 0.31813 0.31826 0.31857 Eigenvalues --- 0.31867 0.32013 0.32067 0.32311 0.33279 Eigenvalues --- 0.33706 0.33842 0.33934 0.34007 0.34064 Eigenvalues --- 0.34114 0.34209 0.34297 0.34403 0.34470 Eigenvalues --- 0.34495 0.35471 0.36817 0.38033 0.38716 Eigenvalues --- 0.39661 0.39915 0.41191 0.41754 0.42048 Eigenvalues --- 0.42488 0.43168 0.43525 0.43702 0.43818 Eigenvalues --- 0.44549 0.44728 0.45161 0.45494 0.45586 Eigenvalues --- 0.46103 0.47360 0.47744 0.50336 0.54491 Eigenvalues --- 0.55708 0.56076 0.57023 0.57564 0.57734 Eigenvalues --- 0.57831 0.58073 0.58233 0.64586 0.66879 Eigenvalues --- 0.81471 0.98087 1.00321 2.18066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-8.83472012D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.84D-07 SmlDif= 1.00D-05 RMS Error= 0.3181489191D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.55197 -0.25439 -0.61350 0.20734 0.10857 Iteration 1 RMS(Cart)= 0.00114638 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000045 ITry= 1 IFail=0 DXMaxC= 6.19D-03 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52880 0.00000 -0.00003 0.00001 -0.00001 2.52878 R2 2.60884 0.00000 0.00006 -0.00002 0.00004 2.60888 R3 2.85043 0.00002 0.00000 0.00001 0.00000 2.85043 R4 2.90753 0.00000 -0.00002 0.00001 -0.00001 2.90752 R5 2.06169 0.00002 0.00000 0.00002 0.00002 2.06171 R6 2.69674 -0.00003 0.00000 -0.00005 -0.00004 2.69670 R7 2.69807 0.00003 0.00006 0.00002 0.00008 2.69814 R8 2.91112 0.00001 -0.00003 0.00000 -0.00003 2.91109 R9 2.07719 0.00001 0.00000 0.00002 0.00002 2.07721 R10 2.66141 0.00000 0.00002 -0.00001 0.00001 2.66142 R11 2.85481 -0.00001 0.00000 0.00000 0.00000 2.85480 R12 2.07523 0.00002 -0.00001 0.00003 0.00002 2.07524 R13 2.67479 0.00001 0.00006 -0.00001 0.00005 2.67484 R14 2.05308 0.00001 0.00000 0.00001 0.00001 2.05309 R15 2.72314 0.00002 0.00001 0.00001 0.00002 2.72316 R16 1.84258 -0.00002 -0.00001 -0.00001 -0.00001 1.84256 R17 1.83577 -0.00001 0.00000 -0.00001 -0.00001 1.83576 R18 2.50261 0.00000 -0.00001 -0.00001 -0.00001 2.50260 R19 2.31042 -0.00001 -0.00002 0.00000 -0.00002 2.31040 R20 2.73610 -0.00003 -0.00006 -0.00004 -0.00010 2.73600 R21 2.06521 0.00000 0.00000 0.00000 -0.00001 2.06520 R22 2.06169 0.00001 0.00001 0.00002 0.00003 2.06172 R23 2.05801 0.00000 0.00001 0.00000 0.00001 2.05802 R24 2.89397 0.00000 0.00002 -0.00001 0.00000 2.89397 R25 2.07328 0.00001 -0.00001 0.00001 0.00001 2.07329 R26 2.70787 0.00004 0.00011 0.00005 0.00016 2.70803 R27 2.88510 0.00003 -0.00004 0.00005 0.00001 2.88511 R28 2.89358 -0.00001 -0.00004 -0.00002 -0.00005 2.89353 R29 2.07945 0.00002 0.00001 0.00002 0.00004 2.07949 R30 2.71903 -0.00001 0.00000 0.00001 0.00000 2.71904 R31 2.64413 -0.00003 0.00005 -0.00004 0.00001 2.64415 R32 2.92701 0.00000 0.00005 0.00001 0.00006 2.92707 R33 2.07062 0.00000 0.00001 -0.00001 0.00000 2.07062 R34 2.67895 0.00002 0.00002 0.00001 0.00003 2.67898 R35 2.95865 -0.00001 -0.00004 -0.00006 -0.00010 2.95855 R36 2.06465 0.00002 0.00000 0.00002 0.00001 2.06467 R37 2.67545 0.00000 0.00000 0.00000 0.00000 2.67546 R38 2.06110 0.00001 -0.00001 0.00001 0.00000 2.06111 R39 2.70242 -0.00001 0.00005 0.00002 0.00006 2.70249 R40 1.85095 -0.00001 0.00000 -0.00002 -0.00002 1.85093 R41 1.83683 -0.00001 0.00000 -0.00001 -0.00001 1.83682 R42 2.53285 -0.00001 0.00001 -0.00004 -0.00003 2.53281 R43 2.29621 0.00003 0.00000 0.00002 0.00002 2.29623 R44 7.07439 -0.00002 0.00039 0.00060 0.00099 7.07537 R45 2.74637 0.00001 -0.00010 0.00003 -0.00008 2.74629 R46 5.84134 0.00000 0.00135 0.00173 0.00308 5.84442 R47 2.05828 0.00000 0.00001 -0.00001 0.00000 2.05829 R48 2.06165 0.00001 0.00001 0.00000 0.00001 2.06166 R49 2.06466 0.00000 0.00002 0.00000 0.00002 2.06468 R50 7.56753 0.00002 0.00110 0.00183 0.00294 7.57046 R51 2.93773 0.00002 -0.00004 0.00004 0.00000 2.93774 R52 2.06728 0.00003 0.00000 0.00003 0.00002 2.06731 R53 2.68109 0.00000 0.00001 -0.00001 0.00000 2.68109 R54 2.88773 -0.00001 0.00006 -0.00001 0.00004 2.88777 R55 2.91913 0.00001 0.00002 0.00001 0.00003 2.91917 R56 2.07495 0.00001 0.00001 0.00001 0.00002 2.07497 R57 2.66381 0.00000 0.00002 -0.00001 0.00001 2.66382 R58 2.66111 0.00001 -0.00004 0.00001 -0.00003 2.66109 R59 2.88798 0.00001 -0.00001 0.00002 0.00001 2.88799 R60 2.06960 0.00001 0.00001 0.00001 0.00002 2.06962 R61 2.70748 0.00000 -0.00004 0.00001 -0.00003 2.70746 R62 2.89758 0.00000 0.00000 0.00004 0.00004 2.89762 R63 2.07731 0.00001 0.00000 0.00001 0.00001 2.07732 R64 2.68947 0.00001 0.00001 0.00001 0.00002 2.68949 R65 2.06551 0.00001 0.00001 0.00001 0.00001 2.06552 R66 1.84194 0.00000 0.00000 0.00000 0.00000 1.84194 R67 1.83402 -0.00001 0.00000 0.00000 0.00000 1.83402 R68 1.83832 -0.00001 -0.00001 0.00000 -0.00001 1.83832 R69 2.53617 -0.00004 0.00007 -0.00005 0.00002 2.53619 R70 2.29387 0.00002 -0.00004 0.00003 -0.00001 2.29385 R71 6.61937 0.00002 0.00005 -0.00013 -0.00008 6.61928 R72 2.72385 -0.00004 -0.00001 -0.00003 -0.00004 2.72381 R73 4.88672 0.00002 0.00024 -0.00004 0.00020 4.88692 R74 2.06711 -0.00001 -0.00001 -0.00001 -0.00002 2.06709 R75 2.05954 0.00000 0.00001 0.00000 0.00000 2.05954 R76 2.06613 0.00001 0.00000 0.00001 0.00002 2.06614 A1 2.17217 0.00001 -0.00002 0.00005 0.00003 2.17220 A2 2.14544 0.00000 0.00019 -0.00002 0.00017 2.14561 A3 1.95808 -0.00001 -0.00015 -0.00003 -0.00018 1.95790 A4 1.93498 0.00000 0.00009 -0.00004 0.00005 1.93503 A5 1.94360 0.00000 -0.00001 -0.00001 -0.00002 1.94358 A6 1.97203 -0.00002 0.00004 0.00000 0.00004 1.97208 A7 1.85213 0.00000 -0.00005 0.00004 -0.00001 1.85212 A8 1.92938 0.00000 -0.00008 0.00007 0.00000 1.92937 A9 1.82527 0.00003 -0.00001 -0.00006 -0.00007 1.82520 A10 1.94163 0.00001 -0.00005 -0.00001 -0.00006 1.94157 A11 1.84518 -0.00001 0.00001 -0.00004 -0.00003 1.84515 A12 1.92966 -0.00001 0.00004 -0.00002 0.00002 1.92968 A13 1.88822 0.00000 0.00003 -0.00001 0.00003 1.88825 A14 1.99398 0.00000 -0.00005 0.00007 0.00002 1.99400 A15 1.85651 0.00000 0.00002 0.00001 0.00003 1.85654 A16 1.93193 -0.00001 0.00005 -0.00007 -0.00002 1.93191 A17 1.88176 0.00000 -0.00002 0.00003 0.00001 1.88177 A18 1.98087 0.00001 0.00001 0.00002 0.00003 1.98090 A19 1.88016 0.00001 0.00004 0.00003 0.00006 1.88022 A20 1.97292 0.00000 -0.00008 0.00001 -0.00007 1.97285 A21 1.80697 0.00000 -0.00001 0.00000 -0.00001 1.80697 A22 2.14060 0.00000 -0.00005 0.00001 -0.00004 2.14057 A23 2.08528 0.00001 0.00016 -0.00002 0.00014 2.08542 A24 2.05577 -0.00001 -0.00010 0.00001 -0.00009 2.05568 A25 1.98440 0.00000 0.00010 -0.00006 0.00003 1.98443 A26 2.06781 -0.00006 -0.00012 0.00003 -0.00009 2.06772 A27 1.91552 -0.00001 0.00001 0.00000 0.00000 1.91552 A28 1.89664 0.00000 -0.00002 0.00000 -0.00003 1.89661 A29 2.10310 -0.00004 -0.00009 -0.00007 -0.00016 2.10294 A30 2.08125 0.00002 0.00005 0.00002 0.00007 2.08133 A31 2.09811 0.00002 0.00002 0.00005 0.00008 2.09818 A32 2.11984 -0.00003 0.00008 -0.00007 0.00001 2.11985 A33 1.93315 0.00000 0.00008 0.00003 0.00010 1.93325 A34 1.91927 -0.00001 -0.00009 -0.00005 -0.00014 1.91913 A35 1.83297 0.00001 0.00005 0.00004 0.00009 1.83306 A36 1.92823 0.00000 -0.00004 -0.00003 -0.00007 1.92816 A37 1.91981 0.00000 0.00001 0.00001 0.00003 1.91984 A38 1.92845 0.00000 0.00000 -0.00001 0.00000 1.92844 A39 1.89931 -0.00001 0.00001 -0.00001 0.00000 1.89931 A40 1.93073 0.00000 -0.00012 0.00002 -0.00010 1.93063 A41 1.92265 0.00001 0.00009 0.00004 0.00013 1.92278 A42 1.92149 0.00000 -0.00006 -0.00004 -0.00010 1.92139 A43 1.87644 0.00000 0.00006 -0.00003 0.00003 1.87646 A44 1.91242 0.00000 0.00002 0.00002 0.00004 1.91246 A45 1.87455 0.00000 -0.00003 -0.00001 -0.00004 1.87451 A46 1.95091 0.00000 0.00003 -0.00001 0.00002 1.95093 A47 2.04826 -0.00001 0.00015 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-0.17496 D199 3.01430 -0.00001 0.00068 -0.00003 0.00065 3.01495 D200 -2.68999 0.00001 0.00100 0.00023 0.00123 -2.68876 D201 -1.67399 0.00001 -0.00003 -0.00019 -0.00022 -1.67421 D202 -1.99262 0.00001 0.00001 -0.00014 -0.00013 -1.99275 D203 -2.30139 0.00002 0.00007 -0.00004 0.00003 -2.30136 D204 0.79252 -0.00001 0.00002 -0.00027 -0.00025 0.79227 D205 0.47389 -0.00001 0.00007 -0.00023 -0.00016 0.47373 D206 0.16512 -0.00001 0.00013 -0.00013 0.00000 0.16512 D207 1.11271 -0.00001 -0.00022 -0.00035 -0.00057 1.11214 D208 -3.10772 0.00000 -0.00016 -0.00036 -0.00053 -3.10825 D209 -1.04822 0.00000 -0.00028 -0.00031 -0.00059 -1.04881 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006195 0.001800 NO RMS Displacement 0.001147 0.001200 YES Predicted change in Energy=-2.101264D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 02:42:57 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.882474 -0.000341 1.551748 2 6 0 -3.442518 -1.363216 -0.312416 3 6 0 -4.506501 -0.594073 -1.114686 4 6 0 -4.569924 0.883700 -0.684281 5 6 0 -4.307121 1.019922 0.797131 6 1 0 -5.467149 -1.065940 -0.864163 7 1 0 -3.774644 1.422974 -1.215968 8 1 0 -4.419437 2.004302 1.242947 9 1 0 -3.456325 -2.424266 -0.565973 10 8 0 -3.694031 -1.287761 1.090248 11 8 0 -2.128751 -0.827131 -0.471260 12 8 0 -4.318364 -0.786290 -2.497127 13 1 0 -3.695212 -0.119691 -2.840685 14 8 0 -5.751819 1.542356 -1.100010 15 1 0 -6.514711 1.096169 -0.696752 16 6 0 -3.387739 0.175813 2.965760 17 8 0 -3.894042 -0.551029 3.950230 18 8 0 -2.482433 0.966964 3.187739 19 6 0 -5.033534 -1.419054 3.739757 20 1 0 -5.788606 -0.924724 3.123440 21 1 0 -4.710624 -2.351011 3.273384 22 1 0 -5.431562 -1.608955 4.735527 23 6 0 -0.334566 -0.201303 -1.840846 24 6 0 0.976628 -0.932115 0.097059 25 6 0 0.969568 -2.252049 -0.678999 26 6 0 -0.492669 -2.606817 -1.046717 27 6 0 -1.295838 -1.350641 -1.524243 28 1 0 0.332228 -0.511600 -2.654979 29 1 0 1.344706 -3.038281 -0.014371 30 1 0 -0.434718 -3.322508 -1.870214 31 1 0 -1.906812 -1.582007 -2.397620 32 1 0 0.347616 -1.071490 0.989154 33 8 0 0.432898 0.148315 -0.682254 34 8 0 2.195617 -0.512184 0.640698 35 8 0 1.730669 -2.173821 -1.872464 36 1 0 2.655883 -2.388870 -1.633524 37 8 0 -1.153999 -3.267545 0.016552 38 1 0 -1.441112 -2.594018 0.655860 39 6 0 -1.114229 1.018694 -2.325252 40 8 0 -0.740281 2.170382 -1.750620 41 8 0 -1.978475 0.937128 -3.175499 42 6 0 -1.342785 3.373763 -2.299135 43 1 0 -0.816831 4.197116 -1.817662 44 1 0 -1.203516 3.400333 -3.380868 45 1 0 -2.411197 3.402354 -2.072394 46 6 0 3.715768 1.340664 0.272714 47 6 0 5.264923 0.447215 1.819327 48 6 0 4.977679 -0.994423 1.344522 49 6 0 4.457700 -0.987499 -0.092538 50 6 0 3.245085 -0.057410 -0.217769 51 1 0 4.554824 1.657320 -0.353773 52 1 0 4.226095 -1.456595 1.993345 53 1 0 5.252636 -0.594839 -0.742377 54 1 0 2.904858 -0.013548 -1.255570 55 1 0 5.437867 0.476257 2.903258 56 8 0 4.138052 1.271610 1.625424 57 8 0 6.362481 0.978454 1.114955 58 1 0 7.003581 0.251756 1.010244 59 8 0 6.185705 -1.764019 1.311456 60 1 0 6.363224 -2.120303 2.196590 61 8 0 4.103070 -2.301145 -0.509820 62 1 0 4.867432 -2.874298 -0.326583 63 6 0 2.581554 2.362846 0.210059 64 8 0 2.425882 3.091376 -0.906290 65 8 0 1.782993 2.506065 1.112959 66 6 0 3.394433 3.113911 -1.973516 67 1 0 3.501013 2.130664 -2.440838 68 1 0 2.993306 3.816547 -2.703723 69 1 0 4.362810 3.476420 -1.618183 70 19 0 -0.689835 1.777175 1.316599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1412561 0.0578214 0.0559837 Leave Link 202 at Fri Oct 17 02:42:57 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5994.7067052588 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 02:42:57 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= 668 RedAO= T EigKep= 1.11D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 647 647 651 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 02:42:59 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 02:42:59 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= 0.000035 0.000082 -0.000015 Rot= 1.000000 -0.000017 -0.000010 -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 Fri Oct 17 02:43:00 2014, MaxMem= 1048576000 cpu: 8.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99778237708 DIIS: error= 5.80D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99778237708 IErMin= 1 ErrMin= 5.80D-05 ErrMax= 5.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-06 BMatP= 3.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=4.88D-06 MaxDP=2.80D-04 OVMax= 3.36D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.88D-06 CP: 1.00D+00 E= -2771.99778918544 Delta-E= -0.000006808357 Rises=F Damp=F DIIS: error= 6.56D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99778918544 IErMin= 2 ErrMin= 6.56D-06 ErrMax= 6.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-08 BMatP= 3.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.614D-01 0.106D+01 Coeff: -0.614D-01 0.106D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=9.70D-07 MaxDP=5.61D-05 DE=-6.81D-06 OVMax= 8.39D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 8.94D-07 CP: 1.00D+00 1.08D+00 E= -2771.99778918338 Delta-E= 0.000000002063 Rises=F Damp=F DIIS: error= 9.96D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99778918544 IErMin= 2 ErrMin= 6.56D-06 ErrMax= 9.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 7.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-01 0.656D+00 0.395D+00 Coeff: -0.503D-01 0.656D+00 0.395D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.35D-07 MaxDP=4.43D-05 DE= 2.06D-09 OVMax= 6.12D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.79D-07 CP: 1.00D+00 1.09D+00 4.94D-01 E= -2771.99778928108 Delta-E= -0.000000097702 Rises=F Damp=F DIIS: error= 2.96D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99778928108 IErMin= 4 ErrMin= 2.96D-06 ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-09 BMatP= 7.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-01 0.226D+00 0.217D+00 0.577D+00 Coeff: -0.193D-01 0.226D+00 0.217D+00 0.577D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=1.67D-05 DE=-9.77D-08 OVMax= 1.77D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 1.09D+00 5.21D-01 6.94D-01 E= -2771.99778928533 Delta-E= -0.000000004247 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99778928533 IErMin= 5 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 7.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-02 0.675D-01 0.915D-01 0.367D+00 0.481D+00 Coeff: -0.631D-02 0.675D-01 0.915D-01 0.367D+00 0.481D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.56D-08 MaxDP=5.73D-06 DE=-4.25D-09 OVMax= 4.89D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.26D-08 CP: 1.00D+00 1.09D+00 5.33D-01 7.63D-01 6.45D-01 E= -2771.99778928669 Delta-E= -0.000000001357 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99778928669 IErMin= 6 ErrMin= 2.01D-07 ErrMax= 2.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-11 BMatP= 1.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.814D-03 0.592D-02 0.203D-01 0.117D+00 0.242D+00 0.616D+00 Coeff: -0.814D-03 0.592D-02 0.203D-01 0.117D+00 0.242D+00 0.616D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=1.38D-06 DE=-1.36D-09 OVMax= 1.41D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 1.00D+00 1.09D+00 5.36D-01 7.79D-01 6.80D-01 CP: 6.71D-01 E= -2771.99778928634 Delta-E= 0.000000000347 Rises=F Damp=F DIIS: error= 6.25D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2771.99778928669 IErMin= 7 ErrMin= 6.25D-08 ErrMax= 6.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 7.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-03-0.538D-02 0.545D-03 0.230D-01 0.815D-01 0.358D+00 Coeff-Com: 0.542D+00 Coeff: 0.308D-03-0.538D-02 0.545D-03 0.230D-01 0.815D-01 0.358D+00 Coeff: 0.542D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.35D-09 MaxDP=6.73D-07 DE= 3.47D-10 OVMax= 9.01D-07 SCF Done: E(RB3LYP) = -2771.99778929 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0072 KE= 2.752222755992D+03 PE=-1.846828945624D+04 EE= 6.949362205703D+03 Leave Link 502 at Fri Oct 17 02:44:58 2014, MaxMem= 1048576000 cpu: 936.4 (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 Fri Oct 17 02:44:58 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 02:44:58 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 Fri Oct 17 02:45:53 2014, MaxMem= 1048576000 cpu: 437.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.30344247D-01 4.00350504D-01 7.00156709D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016432 -0.000030320 -0.000022837 2 6 -0.000012697 0.000009774 0.000049839 3 6 0.000006675 0.000014353 -0.000015953 4 6 -0.000022760 0.000010048 0.000003818 5 6 0.000004972 -0.000004346 -0.000009488 6 1 -0.000000125 -0.000009665 0.000006266 7 1 0.000008476 0.000007990 -0.000011532 8 1 0.000002797 0.000000726 0.000005329 9 1 -0.000007624 -0.000004031 -0.000018558 10 8 0.000014505 0.000001756 -0.000020764 11 8 0.000008021 0.000006978 -0.000006050 12 8 0.000003664 0.000003095 -0.000009884 13 1 -0.000001228 -0.000004726 0.000008939 14 8 0.000000639 -0.000000879 0.000007288 15 1 0.000003984 -0.000002275 -0.000010305 16 6 0.000006392 0.000017095 0.000012999 17 8 -0.000017400 -0.000015804 0.000004441 18 8 -0.000001339 -0.000005990 -0.000007142 19 6 0.000007054 0.000013026 0.000002182 20 1 -0.000001391 -0.000005938 -0.000002436 21 1 -0.000001034 -0.000006228 -0.000004196 22 1 -0.000003437 -0.000005437 -0.000003351 23 6 -0.000011329 -0.000021754 0.000011101 24 6 0.000028946 0.000031464 0.000011960 25 6 -0.000025728 -0.000019057 0.000014258 26 6 0.000007364 0.000010520 0.000016539 27 6 0.000036723 0.000000167 -0.000005428 28 1 0.000004971 -0.000001949 -0.000007308 29 1 -0.000001682 -0.000004825 -0.000001066 30 1 0.000005257 0.000001568 -0.000014610 31 1 -0.000002713 -0.000007350 -0.000003215 32 1 -0.000009555 0.000002252 0.000007220 33 8 0.000010383 -0.000006355 0.000010088 34 8 -0.000014715 -0.000028843 -0.000036932 35 8 0.000025478 0.000020683 -0.000009941 36 1 -0.000002434 -0.000001803 -0.000009045 37 8 -0.000013818 0.000002695 -0.000002577 38 1 0.000012777 -0.000004150 -0.000001239 39 6 0.000001805 0.000029485 0.000021833 40 8 0.000025772 -0.000030695 -0.000014830 41 8 -0.000026799 -0.000000171 -0.000006100 42 6 -0.000040236 0.000052125 0.000015096 43 1 0.000001381 0.000002465 -0.000011383 44 1 0.000015181 -0.000021127 0.000000065 45 1 0.000000492 -0.000000164 -0.000010622 46 6 -0.000002273 0.000027623 0.000009070 47 6 -0.000017113 0.000023024 -0.000001935 48 6 -0.000011023 0.000004301 0.000015139 49 6 -0.000011742 0.000005426 -0.000006296 50 6 -0.000010292 -0.000012051 0.000006428 51 1 0.000010831 0.000012560 -0.000012556 52 1 -0.000002173 -0.000004000 0.000004746 53 1 0.000001782 0.000006562 -0.000001718 54 1 -0.000004706 0.000000755 -0.000000318 55 1 0.000004770 0.000001220 0.000004349 56 8 -0.000004283 -0.000030938 0.000001923 57 8 0.000017403 0.000002124 0.000006146 58 1 -0.000002740 -0.000000104 0.000000150 59 8 0.000007426 -0.000011323 0.000000203 60 1 -0.000001457 0.000003069 -0.000002108 61 8 0.000000327 -0.000008633 0.000001447 62 1 -0.000002820 0.000005231 0.000004285 63 6 0.000014574 0.000029985 -0.000044484 64 8 0.000036246 -0.000027389 0.000016982 65 8 0.000001184 0.000009860 0.000038047 66 6 -0.000021196 0.000001939 0.000021356 67 1 0.000008901 0.000006383 -0.000002798 68 1 -0.000008159 -0.000009406 -0.000001823 69 1 0.000006641 -0.000006893 0.000021194 70 19 -0.000019344 -0.000023710 -0.000009901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052125 RMS 0.000014464 Leave Link 716 at Fri Oct 17 02:45:53 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 0.000058203 RMS 0.000008740 Search for a local minimum. Step number 43 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .87399D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= -3.14D-07 DEPred=-2.10D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.29D-02 DXMaxT set to 9.04D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 1 0 -1 0 0 1 0 1 0 0 ITU= -1 1 0 Eigenvalues --- 0.00039 0.00145 0.00209 0.00321 0.00364 Eigenvalues --- 0.00530 0.00627 0.00650 0.00762 0.00845 Eigenvalues --- 0.00914 0.01032 0.01283 0.01334 0.01396 Eigenvalues --- 0.01414 0.01485 0.01544 0.01572 0.01609 Eigenvalues --- 0.01665 0.01693 0.01793 0.01932 0.01945 Eigenvalues --- 0.02072 0.02170 0.02219 0.02277 0.02486 Eigenvalues --- 0.02561 0.02719 0.02872 0.02976 0.03160 Eigenvalues --- 0.03371 0.03471 0.03638 0.03720 0.03837 Eigenvalues --- 0.03960 0.04072 0.04231 0.04464 0.04579 Eigenvalues --- 0.04698 0.04790 0.04890 0.04975 0.05015 Eigenvalues --- 0.05107 0.05180 0.05245 0.05317 0.05352 Eigenvalues --- 0.05616 0.05749 0.05794 0.05868 0.06311 Eigenvalues --- 0.06445 0.06482 0.06653 0.06773 0.06973 Eigenvalues --- 0.07015 0.07110 0.07298 0.07445 0.07530 Eigenvalues --- 0.07599 0.07836 0.07949 0.08231 0.08861 Eigenvalues --- 0.09074 0.09200 0.09558 0.09787 0.09983 Eigenvalues --- 0.10149 0.10261 0.10335 0.10810 0.10850 Eigenvalues --- 0.11136 0.11361 0.11929 0.12283 0.13079 Eigenvalues --- 0.13461 0.13759 0.14683 0.15407 0.15675 Eigenvalues --- 0.15912 0.15930 0.15990 0.15994 0.16001 Eigenvalues --- 0.16013 0.16028 0.16061 0.16075 0.16117 Eigenvalues --- 0.16303 0.16423 0.16580 0.16750 0.17232 Eigenvalues --- 0.17816 0.18396 0.18450 0.18627 0.18900 Eigenvalues --- 0.19143 0.19292 0.19658 0.20033 0.20693 Eigenvalues --- 0.21005 0.21659 0.22534 0.22875 0.23318 Eigenvalues --- 0.24104 0.24459 0.24913 0.24959 0.25528 Eigenvalues --- 0.25912 0.26147 0.26754 0.26882 0.27123 Eigenvalues --- 0.27201 0.27579 0.28015 0.29275 0.30230 Eigenvalues --- 0.30820 0.31360 0.31409 0.31501 0.31650 Eigenvalues --- 0.31742 0.31787 0.31817 0.31827 0.31855 Eigenvalues --- 0.31861 0.32020 0.32066 0.32330 0.32975 Eigenvalues --- 0.33693 0.33861 0.33954 0.34019 0.34051 Eigenvalues --- 0.34078 0.34207 0.34298 0.34401 0.34493 Eigenvalues --- 0.34589 0.35890 0.37017 0.38070 0.38971 Eigenvalues --- 0.39640 0.40128 0.40987 0.41771 0.41931 Eigenvalues --- 0.42069 0.42985 0.43597 0.43655 0.43772 Eigenvalues --- 0.44563 0.44578 0.45212 0.45528 0.45596 Eigenvalues --- 0.45764 0.47161 0.47479 0.50192 0.54479 Eigenvalues --- 0.55736 0.56469 0.57162 0.57600 0.57725 Eigenvalues --- 0.57845 0.58040 0.58235 0.62258 0.65153 Eigenvalues --- 0.80993 0.98082 0.99841 2.20284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-6.06938858D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.39D-07 SmlDif= 1.00D-05 RMS Error= 0.2556715403D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.41487 -0.00745 -0.75115 0.19188 0.15185 Iteration 1 RMS(Cart)= 0.00085334 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000063 ITry= 1 IFail=0 DXMaxC= 5.08D-03 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52878 0.00000 -0.00001 0.00001 0.00000 2.52878 R2 2.60888 -0.00001 0.00003 -0.00003 0.00000 2.60888 R3 2.85043 0.00002 0.00003 0.00002 0.00005 2.85049 R4 2.90752 0.00001 0.00001 0.00000 0.00001 2.90754 R5 2.06171 0.00001 0.00002 -0.00001 0.00002 2.06173 R6 2.69670 -0.00002 -0.00005 -0.00001 -0.00006 2.69664 R7 2.69814 0.00002 0.00007 0.00000 0.00007 2.69821 R8 2.91109 0.00001 -0.00002 -0.00001 -0.00002 2.91107 R9 2.07721 0.00001 0.00002 0.00001 0.00002 2.07723 R10 2.66142 0.00000 0.00002 -0.00002 0.00000 2.66142 R11 2.85480 0.00000 -0.00001 0.00001 -0.00001 2.85480 R12 2.07524 0.00001 0.00002 0.00000 0.00003 2.07527 R13 2.67484 0.00000 0.00004 -0.00002 0.00002 2.67486 R14 2.05309 0.00000 0.00001 0.00000 0.00001 2.05310 R15 2.72316 0.00001 0.00003 0.00001 0.00004 2.72320 R16 1.84256 -0.00001 -0.00002 0.00000 -0.00001 1.84255 R17 1.83576 -0.00001 -0.00001 0.00000 -0.00001 1.83576 R18 2.50260 0.00002 0.00001 0.00001 0.00001 2.50261 R19 2.31040 0.00000 -0.00002 0.00000 -0.00002 2.31037 R20 2.73600 -0.00001 -0.00008 0.00000 -0.00008 2.73592 R21 2.06520 0.00000 0.00000 -0.00001 -0.00001 2.06520 R22 2.06172 0.00000 0.00002 0.00000 0.00002 2.06175 R23 2.05802 0.00000 0.00000 0.00000 0.00001 2.05803 R24 2.89397 -0.00002 -0.00002 -0.00005 -0.00006 2.89391 R25 2.07329 0.00001 0.00001 0.00001 0.00002 2.07331 R26 2.70803 0.00001 0.00012 -0.00001 0.00011 2.70815 R27 2.88511 0.00002 0.00001 0.00004 0.00005 2.88516 R28 2.89353 0.00001 -0.00002 0.00001 -0.00001 2.89352 R29 2.07949 0.00001 0.00003 0.00001 0.00004 2.07952 R30 2.71904 -0.00001 0.00000 0.00000 0.00000 2.71904 R31 2.64415 -0.00004 -0.00003 -0.00004 -0.00006 2.64408 R32 2.92707 -0.00001 0.00000 -0.00002 -0.00002 2.92705 R33 2.07062 0.00000 0.00001 -0.00001 0.00000 2.07062 R34 2.67898 0.00003 0.00007 0.00001 0.00009 2.67907 R35 2.95855 -0.00001 -0.00005 -0.00005 -0.00010 2.95845 R36 2.06467 0.00001 0.00002 0.00000 0.00002 2.06469 R37 2.67546 0.00000 0.00000 0.00000 0.00000 2.67546 R38 2.06111 0.00001 0.00001 0.00000 0.00000 2.06111 R39 2.70249 -0.00002 0.00000 0.00000 0.00000 2.70249 R40 1.85093 0.00000 -0.00001 0.00000 -0.00001 1.85092 R41 1.83682 -0.00001 -0.00001 0.00000 -0.00001 1.83681 R42 2.53281 -0.00001 0.00000 -0.00005 -0.00005 2.53276 R43 2.29623 0.00002 0.00002 0.00001 0.00003 2.29625 R44 7.07537 -0.00002 -0.00065 0.00051 -0.00015 7.07523 R45 2.74629 0.00002 -0.00001 0.00004 0.00003 2.74632 R46 5.84442 0.00000 0.00037 0.00169 0.00206 5.84648 R47 2.05829 0.00000 0.00000 -0.00001 -0.00001 2.05828 R48 2.06166 0.00000 0.00001 0.00000 0.00001 2.06167 R49 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R50 7.57046 0.00002 0.00062 0.00179 0.00241 7.57287 R51 2.93774 0.00002 0.00005 0.00002 0.00007 2.93781 R52 2.06731 0.00002 0.00003 0.00000 0.00004 2.06734 R53 2.68109 0.00000 -0.00001 -0.00001 -0.00002 2.68107 R54 2.88777 -0.00001 0.00000 -0.00001 -0.00001 2.88777 R55 2.91917 0.00001 0.00004 -0.00001 0.00003 2.91919 R56 2.07497 0.00000 0.00002 -0.00001 0.00001 2.07498 R57 2.66382 -0.00001 -0.00001 -0.00002 -0.00003 2.66379 R58 2.66109 0.00001 -0.00001 0.00000 -0.00001 2.66108 R59 2.88799 0.00001 0.00002 0.00002 0.00004 2.88802 R60 2.06962 0.00000 0.00002 -0.00001 0.00001 2.06963 R61 2.70746 0.00001 0.00000 0.00001 0.00001 2.70746 R62 2.89762 -0.00001 -0.00001 -0.00002 -0.00003 2.89759 R63 2.07732 0.00001 0.00001 0.00000 0.00001 2.07733 R64 2.68949 0.00000 0.00003 0.00000 0.00002 2.68951 R65 2.06552 0.00000 0.00001 -0.00001 0.00000 2.06552 R66 1.84194 0.00000 0.00000 0.00000 0.00000 1.84194 R67 1.83402 0.00000 0.00000 0.00000 0.00000 1.83402 R68 1.83832 0.00000 -0.00001 0.00001 0.00000 1.83831 R69 2.53619 -0.00006 0.00000 -0.00006 -0.00006 2.53614 R70 2.29385 0.00003 -0.00001 0.00002 0.00001 2.29386 R71 6.61928 0.00002 0.00015 0.00005 0.00020 6.61949 R72 2.72381 -0.00003 -0.00006 -0.00002 -0.00008 2.72373 R73 4.88692 0.00001 0.00058 -0.00004 0.00054 4.88746 R74 2.06709 0.00000 -0.00001 0.00000 -0.00001 2.06708 R75 2.05954 0.00000 0.00000 0.00000 0.00000 2.05954 R76 2.06614 0.00001 0.00002 0.00000 0.00002 2.06617 A1 2.17220 0.00001 0.00003 0.00002 0.00005 2.17225 A2 2.14561 -0.00002 0.00007 -0.00007 0.00001 2.14561 A3 1.95790 0.00001 -0.00010 0.00004 -0.00006 1.95783 A4 1.93503 -0.00001 -0.00002 -0.00009 -0.00011 1.93493 A5 1.94358 0.00000 0.00002 0.00003 0.00005 1.94363 A6 1.97208 -0.00001 0.00004 -0.00001 0.00003 1.97211 A7 1.85212 0.00000 0.00001 0.00004 0.00005 1.85218 A8 1.92937 0.00000 -0.00003 -0.00002 -0.00005 1.92932 A9 1.82520 0.00001 -0.00002 0.00005 0.00003 1.82524 A10 1.94157 0.00001 0.00001 0.00000 0.00002 1.94159 A11 1.84515 -0.00001 -0.00007 -0.00003 -0.00010 1.84505 A12 1.92968 0.00000 0.00001 -0.00003 -0.00003 1.92965 A13 1.88825 0.00000 0.00002 -0.00002 0.00000 1.88825 A14 1.99400 0.00000 0.00000 0.00004 0.00004 1.99404 A15 1.85654 0.00000 0.00002 0.00003 0.00005 1.85660 A16 1.93191 -0.00002 -0.00002 -0.00005 -0.00007 1.93185 A17 1.88177 0.00000 0.00001 0.00001 0.00002 1.88179 A18 1.98090 0.00000 0.00002 0.00000 0.00002 1.98092 A19 1.88022 0.00000 0.00006 0.00000 0.00006 1.88028 A20 1.97285 0.00001 -0.00005 0.00003 -0.00002 1.97283 A21 1.80697 0.00000 -0.00002 0.00001 -0.00001 1.80696 A22 2.14057 0.00001 -0.00001 0.00002 0.00002 2.14058 A23 2.08542 -0.00001 0.00009 -0.00007 0.00002 2.08545 A24 2.05568 0.00000 -0.00008 0.00004 -0.00003 2.05564 A25 1.98443 0.00000 0.00002 0.00000 0.00002 1.98445 A26 2.06772 -0.00001 -0.00006 0.00003 -0.00002 2.06770 A27 1.91552 -0.00001 -0.00002 -0.00003 -0.00005 1.91547 A28 1.89661 0.00000 -0.00002 0.00002 -0.00001 1.89661 A29 2.10294 0.00001 -0.00009 0.00005 -0.00004 2.10289 A30 2.08133 -0.00001 0.00002 -0.00003 -0.00002 2.08131 A31 2.09818 0.00000 0.00006 -0.00001 0.00005 2.09823 A32 2.11985 0.00001 0.00000 0.00005 0.00006 2.11990 A33 1.93325 0.00000 0.00005 0.00004 0.00009 1.93334 A34 1.91913 0.00000 -0.00005 -0.00003 -0.00008 1.91905 A35 1.83306 0.00000 0.00005 0.00002 0.00007 1.83313 A36 1.92816 0.00000 -0.00004 -0.00001 -0.00005 1.92811 A37 1.91984 0.00000 0.00001 -0.00001 0.00000 1.91984 A38 1.92844 0.00000 -0.00001 -0.00001 -0.00003 1.92842 A39 1.89931 0.00000 0.00002 0.00000 0.00002 1.89933 A40 1.93063 0.00000 -0.00010 0.00001 -0.00009 1.93054 A41 1.92278 0.00000 0.00008 0.00002 0.00010 1.92288 A42 1.92139 0.00000 -0.00004 -0.00002 -0.00006 1.92133 A43 1.87646 0.00000 0.00002 -0.00002 0.00000 1.87647 A44 1.91246 0.00000 0.00003 0.00001 0.00004 1.91250 A45 1.87451 0.00000 0.00004 -0.00001 0.00002 1.87453 A46 1.95093 0.00000 0.00001 -0.00004 -0.00003 1.95090 A47 2.04839 -0.00001 0.00002 0.00003 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-0.17475 D199 3.01495 -0.00001 0.00018 0.00000 0.00018 3.01513 D200 -2.68876 0.00000 0.00055 0.00008 0.00063 -2.68813 D201 -1.67421 0.00001 0.00005 -0.00011 -0.00006 -1.67428 D202 -1.99275 0.00001 0.00003 -0.00005 -0.00002 -1.99277 D203 -2.30136 0.00001 0.00010 0.00002 0.00013 -2.30123 D204 0.79227 -0.00001 -0.00013 -0.00021 -0.00034 0.79193 D205 0.47373 -0.00001 -0.00015 -0.00015 -0.00030 0.47343 D206 0.16512 -0.00001 -0.00007 -0.00007 -0.00015 0.16497 D207 1.11214 -0.00001 -0.00027 -0.00028 -0.00055 1.11158 D208 -3.10825 -0.00001 -0.00024 -0.00031 -0.00055 -3.10880 D209 -1.04881 0.00001 -0.00025 -0.00025 -0.00050 -1.04932 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005079 0.001800 NO RMS Displacement 0.000853 0.001200 YES Predicted change in Energy=-1.344653D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 02:45:53 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.882014 -0.000485 1.552338 2 6 0 -3.442177 -1.363319 -0.311870 3 6 0 -4.506391 -0.594264 -1.113929 4 6 0 -4.569799 0.883522 -0.683609 5 6 0 -4.306843 1.019739 0.797773 6 1 0 -5.466924 -1.066204 -0.863049 7 1 0 -3.774611 1.422815 -1.215443 8 1 0 -4.419328 2.004094 1.243613 9 1 0 -3.456049 -2.424363 -0.565482 10 8 0 -3.693312 -1.287864 1.090829 11 8 0 -2.128405 -0.827266 -0.471111 12 8 0 -4.318585 -0.786618 -2.496394 13 1 0 -3.695717 -0.119875 -2.840168 14 8 0 -5.751786 1.542143 -1.099176 15 1 0 -6.514640 1.095529 -0.696328 16 6 0 -3.387189 0.175696 2.966345 17 8 0 -3.893634 -0.550997 3.950859 18 8 0 -2.481515 0.966452 3.188158 19 6 0 -5.033128 -1.418969 3.740468 20 1 0 -5.787571 -0.925308 3.122854 21 1 0 -4.709965 -2.351560 3.275508 22 1 0 -5.432103 -1.607625 4.736100 23 6 0 -0.334997 -0.201077 -1.841546 24 6 0 0.976334 -0.931836 0.096322 25 6 0 0.969626 -2.251680 -0.679882 26 6 0 -0.492479 -2.606668 -1.047864 27 6 0 -1.296007 -1.350510 -1.524660 28 1 0 0.331720 -0.511339 -2.655768 29 1 0 1.344874 -3.037965 -0.015379 30 1 0 -0.434209 -3.321768 -1.871865 31 1 0 -1.907458 -1.581863 -2.397708 32 1 0 0.347072 -1.071349 0.988245 33 8 0 0.432700 0.148598 -0.683050 34 8 0 2.195075 -0.511782 0.640334 35 8 0 1.730887 -2.172981 -1.873269 36 1 0 2.656019 -2.388414 -1.634381 37 8 0 -1.153775 -3.268329 0.014850 38 1 0 -1.439938 -2.595445 0.655254 39 6 0 -1.114835 1.018873 -2.325872 40 8 0 -0.740006 2.170742 -1.752245 41 8 0 -1.979734 0.937116 -3.175456 42 6 0 -1.342686 3.373990 -2.300901 43 1 0 -0.816116 4.197481 -1.820350 44 1 0 -1.204307 3.399876 -3.382769 45 1 0 -2.410909 3.402966 -2.073321 46 6 0 3.715671 1.340877 0.273172 47 6 0 5.264206 0.446985 1.820070 48 6 0 4.976907 -0.994547 1.344933 49 6 0 4.457300 -0.987354 -0.092281 50 6 0 3.244890 -0.057056 -0.217739 51 1 0 4.555014 1.657530 -0.352965 52 1 0 4.225105 -1.456759 1.993487 53 1 0 5.252457 -0.594723 -0.741877 54 1 0 2.904923 -0.012959 -1.255616 55 1 0 5.436887 0.475802 2.904055 56 8 0 4.137446 1.271471 1.626008 57 8 0 6.362015 0.978214 1.116090 58 1 0 7.002923 0.251376 1.011171 59 8 0 6.184833 -1.764312 1.311992 60 1 0 6.362362 -2.120371 2.197214 61 8 0 4.102611 -2.300936 -0.509751 62 1 0 4.866820 -2.874192 -0.326206 63 6 0 2.581685 2.363287 0.210221 64 8 0 2.426600 3.091727 -0.906232 65 8 0 1.782902 2.506776 1.112889 66 6 0 3.395377 3.113710 -1.973211 67 1 0 3.502097 2.130264 -2.440073 68 1 0 2.994451 3.815997 -2.703863 69 1 0 4.363674 3.476334 -1.617740 70 19 0 -0.689923 1.776706 1.315973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1412305 0.0578263 0.0559866 Leave Link 202 at Fri Oct 17 02:45:53 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5994.6831433514 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 02:45:53 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= 668 RedAO= T EigKep= 1.11D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 650 654 654 654 654 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 02:45:55 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 02:45:55 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.000043 0.000011 -0.000040 Rot= 1.000000 -0.000016 -0.000007 -0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Oct 17 02:45:56 2014, MaxMem= 1048576000 cpu: 8.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99778584079 DIIS: error= 3.37D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99778584079 IErMin= 1 ErrMin= 3.37D-05 ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-06 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=3.63D-06 MaxDP=2.39D-04 OVMax= 2.47D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.63D-06 CP: 1.00D+00 E= -2771.99778942798 Delta-E= -0.000003587187 Rises=F Damp=F DIIS: error= 5.14D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99778942798 IErMin= 2 ErrMin= 5.14D-06 ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-08 BMatP= 1.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-01 0.106D+01 Coeff: -0.557D-01 0.106D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.43D-07 MaxDP=5.20D-05 DE=-3.59D-06 OVMax= 7.71D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 6.96D-07 CP: 1.00D+00 1.07D+00 E= -2771.99778941575 Delta-E= 0.000000012227 Rises=F Damp=F DIIS: error= 8.99D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99778942798 IErMin= 2 ErrMin= 5.14D-06 ErrMax= 8.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-08 BMatP= 4.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-01 0.663D+00 0.386D+00 Coeff: -0.495D-01 0.663D+00 0.386D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.37D-07 MaxDP=4.05D-05 DE= 1.22D-08 OVMax= 5.69D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.24D-07 CP: 1.00D+00 1.09D+00 4.67D-01 E= -2771.99778948205 Delta-E= -0.000000066299 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99778948205 IErMin= 4 ErrMin= 2.68D-06 ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-09 BMatP= 4.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.221D+00 0.215D+00 0.582D+00 Coeff: -0.188D-01 0.221D+00 0.215D+00 0.582D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=1.35D-05 DE=-6.63D-08 OVMax= 1.37D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.15D-08 CP: 1.00D+00 1.09D+00 5.06D-01 7.05D-01 E= -2771.99778948538 Delta-E= -0.000000003336 Rises=F Damp=F DIIS: error= 8.03D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99778948538 IErMin= 5 ErrMin= 8.03D-07 ErrMax= 8.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-10 BMatP= 4.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-02 0.701D-01 0.934D-01 0.353D+00 0.490D+00 Coeff: -0.656D-02 0.701D-01 0.934D-01 0.353D+00 0.490D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.09D-08 MaxDP=3.76D-06 DE=-3.34D-09 OVMax= 3.60D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.53D-08 CP: 1.00D+00 1.09D+00 5.17D-01 7.62D-01 6.54D-01 E= -2771.99778948575 Delta-E= -0.000000000367 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99778948575 IErMin= 6 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-11 BMatP= 7.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-03 0.309D-02 0.170D-01 0.969D-01 0.241D+00 0.643D+00 Coeff: -0.600D-03 0.309D-02 0.170D-01 0.969D-01 0.241D+00 0.643D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=1.07D-06 DE=-3.67D-10 OVMax= 1.31D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.41D-09 CP: 1.00D+00 1.09D+00 5.20D-01 7.78D-01 7.05D-01 CP: 6.92D-01 E= -2771.99778948603 Delta-E= -0.000000000275 Rises=F Damp=F DIIS: error= 5.16D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99778948603 IErMin= 7 ErrMin= 5.16D-08 ErrMax= 5.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-12 BMatP= 4.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.400D-03-0.671D-02-0.820D-03 0.164D-01 0.844D-01 0.374D+00 Coeff-Com: 0.533D+00 Coeff: 0.400D-03-0.671D-02-0.820D-03 0.164D-01 0.844D-01 0.374D+00 Coeff: 0.533D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.92D-09 MaxDP=5.25D-07 DE=-2.75D-10 OVMax= 6.88D-07 SCF Done: E(RB3LYP) = -2771.99778949 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0072 KE= 2.752222524342D+03 PE=-1.846824160191D+04 EE= 6.949338144731D+03 Leave Link 502 at Fri Oct 17 02:47:53 2014, MaxMem= 1048576000 cpu: 933.0 (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 Fri Oct 17 02:47:54 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 02:47:54 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Fri Oct 17 02:48:48 2014, MaxMem= 1048576000 cpu: 437.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.30741097D-01 3.99144346D-01 6.99517069D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011618 -0.000019669 -0.000014823 2 6 0.000005635 -0.000002305 0.000024662 3 6 0.000005047 0.000009015 -0.000009123 4 6 -0.000020085 0.000013070 -0.000007450 5 6 -0.000000051 0.000000409 -0.000010374 6 1 -0.000000289 -0.000004667 -0.000000275 7 1 0.000001699 0.000004564 -0.000004145 8 1 0.000002415 -0.000002727 0.000007413 9 1 -0.000004625 0.000000044 -0.000009726 10 8 0.000008306 0.000011350 -0.000011148 11 8 -0.000005460 0.000005958 0.000000927 12 8 -0.000010331 0.000001976 -0.000002024 13 1 0.000005311 -0.000000994 0.000001148 14 8 0.000009025 -0.000006703 0.000004289 15 1 0.000001160 -0.000000736 -0.000005955 16 6 0.000020803 -0.000031171 -0.000008302 17 8 -0.000007420 0.000008780 0.000011052 18 8 -0.000008130 0.000011309 0.000002706 19 6 -0.000002952 -0.000002347 -0.000005777 20 1 -0.000001911 -0.000001898 -0.000001586 21 1 -0.000001925 -0.000002394 -0.000003570 22 1 -0.000001453 -0.000004756 -0.000003119 23 6 -0.000004054 -0.000017979 0.000028611 24 6 0.000014133 0.000027885 0.000017293 25 6 -0.000006801 -0.000011149 0.000000463 26 6 0.000002511 0.000002059 0.000007855 27 6 0.000020451 -0.000001077 -0.000006466 28 1 0.000003037 0.000003754 -0.000006761 29 1 0.000000260 -0.000000639 -0.000002937 30 1 -0.000001476 -0.000000996 -0.000003798 31 1 0.000000404 0.000000008 -0.000002581 32 1 -0.000004662 0.000001023 0.000001797 33 8 0.000002664 0.000000019 -0.000017043 34 8 -0.000007774 -0.000020203 -0.000018734 35 8 0.000008882 0.000007790 -0.000001406 36 1 -0.000004588 0.000005138 0.000000972 37 8 0.000000599 0.000000178 -0.000005510 38 1 0.000002530 -0.000002788 -0.000004403 39 6 0.000025724 0.000018085 -0.000002756 40 8 0.000011449 -0.000028449 -0.000002248 41 8 -0.000023082 0.000000940 0.000009418 42 6 -0.000033225 0.000047628 0.000002512 43 1 0.000000769 0.000001364 -0.000006032 44 1 0.000014499 -0.000016849 0.000002608 45 1 0.000001906 -0.000001366 -0.000005526 46 6 -0.000007695 0.000015398 0.000002748 47 6 -0.000014269 0.000003683 0.000001937 48 6 -0.000005837 0.000005368 0.000007214 49 6 -0.000006729 0.000001416 -0.000000307 50 6 -0.000013557 -0.000003335 0.000005091 51 1 0.000002806 0.000002356 -0.000000585 52 1 -0.000000459 -0.000000195 0.000003146 53 1 0.000002050 0.000000800 0.000000934 54 1 -0.000000225 -0.000000241 -0.000000004 55 1 0.000001385 0.000003461 0.000001148 56 8 -0.000003944 -0.000018598 0.000003512 57 8 0.000015286 0.000001847 0.000004607 58 1 -0.000000517 0.000000812 0.000000994 59 8 0.000007313 -0.000005262 0.000001954 60 1 -0.000002100 -0.000001398 -0.000000750 61 8 0.000004932 -0.000000678 -0.000001830 62 1 0.000000834 0.000001965 0.000003640 63 6 0.000024919 0.000016663 -0.000033151 64 8 0.000002867 -0.000016877 0.000015107 65 8 -0.000004575 0.000002954 0.000027576 66 6 -0.000001617 0.000010757 0.000013691 67 1 0.000003967 0.000003377 -0.000002608 68 1 -0.000003892 -0.000005822 0.000000088 69 1 0.000001978 -0.000004195 0.000010850 70 19 -0.000010226 -0.000014742 -0.000005126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047628 RMS 0.000010325 Leave Link 716 at Fri Oct 17 02:48:49 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028820 RMS 0.000005294 Search for a local minimum. Step number 44 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .52936D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= -2.00D-07 DEPred=-1.34D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 8.92D-03 DXMaxT set to 9.04D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 0 0 1 0 1 0 ITU= 0 -1 1 0 Eigenvalues --- 0.00038 0.00140 0.00208 0.00323 0.00356 Eigenvalues --- 0.00521 0.00619 0.00653 0.00778 0.00832 Eigenvalues --- 0.00908 0.01049 0.01241 0.01336 0.01379 Eigenvalues --- 0.01426 0.01487 0.01507 0.01574 0.01607 Eigenvalues --- 0.01644 0.01689 0.01782 0.01937 0.01952 Eigenvalues --- 0.02075 0.02168 0.02179 0.02282 0.02486 Eigenvalues --- 0.02576 0.02637 0.02888 0.02981 0.03186 Eigenvalues --- 0.03347 0.03477 0.03647 0.03720 0.03837 Eigenvalues --- 0.03975 0.04032 0.04221 0.04442 0.04574 Eigenvalues --- 0.04687 0.04785 0.04872 0.04950 0.05017 Eigenvalues --- 0.05100 0.05190 0.05247 0.05335 0.05361 Eigenvalues --- 0.05599 0.05722 0.05798 0.05855 0.06303 Eigenvalues --- 0.06440 0.06488 0.06656 0.06774 0.06970 Eigenvalues --- 0.07050 0.07128 0.07241 0.07443 0.07522 Eigenvalues --- 0.07829 0.07907 0.08053 0.08214 0.08863 Eigenvalues --- 0.09043 0.09195 0.09520 0.09740 0.09955 Eigenvalues --- 0.10144 0.10213 0.10345 0.10807 0.10850 Eigenvalues --- 0.11029 0.11423 0.11818 0.12285 0.12878 Eigenvalues --- 0.13457 0.13599 0.14691 0.15334 0.15626 Eigenvalues --- 0.15820 0.15919 0.15984 0.15994 0.15998 Eigenvalues --- 0.16008 0.16029 0.16051 0.16069 0.16091 Eigenvalues --- 0.16174 0.16343 0.16421 0.16661 0.17232 Eigenvalues --- 0.17909 0.18409 0.18520 0.18591 0.18891 Eigenvalues --- 0.19177 0.19575 0.19671 0.20084 0.20701 Eigenvalues --- 0.21014 0.21632 0.22396 0.22814 0.23290 Eigenvalues --- 0.24132 0.24429 0.24942 0.25091 0.25571 Eigenvalues --- 0.25901 0.26142 0.26760 0.26881 0.26969 Eigenvalues --- 0.27250 0.27316 0.28046 0.29364 0.30286 Eigenvalues --- 0.30844 0.31352 0.31403 0.31511 0.31665 Eigenvalues --- 0.31745 0.31778 0.31814 0.31820 0.31855 Eigenvalues --- 0.31860 0.32027 0.32069 0.32354 0.32907 Eigenvalues --- 0.33622 0.33820 0.33960 0.33996 0.34049 Eigenvalues --- 0.34075 0.34207 0.34283 0.34401 0.34491 Eigenvalues --- 0.34537 0.35866 0.37336 0.38111 0.38678 Eigenvalues --- 0.39494 0.39715 0.41090 0.41775 0.41910 Eigenvalues --- 0.42121 0.43356 0.43571 0.43750 0.43866 Eigenvalues --- 0.44452 0.44637 0.45225 0.45512 0.45563 Eigenvalues --- 0.46006 0.46975 0.47523 0.50559 0.54428 Eigenvalues --- 0.55725 0.55939 0.57022 0.57564 0.57754 Eigenvalues --- 0.57796 0.58050 0.58234 0.59637 0.65103 Eigenvalues --- 0.80395 0.98102 0.99644 2.18892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-2.75149040D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.19D-07 SmlDif= 1.00D-05 RMS Error= 0.1798080000D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.42309 -0.18695 -0.51992 0.22161 0.06216 Iteration 1 RMS(Cart)= 0.00056285 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000031 ITry= 1 IFail=0 DXMaxC= 3.85D-03 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52878 0.00000 0.00000 0.00001 0.00001 2.52879 R2 2.60888 -0.00002 -0.00001 -0.00002 -0.00003 2.60885 R3 2.85049 0.00001 0.00004 0.00000 0.00004 2.85052 R4 2.90754 0.00002 0.00002 0.00002 0.00004 2.90758 R5 2.06173 0.00000 0.00002 0.00000 0.00002 2.06175 R6 2.69664 -0.00002 -0.00006 -0.00001 -0.00007 2.69657 R7 2.69821 0.00000 0.00004 0.00000 0.00003 2.69825 R8 2.91107 0.00000 -0.00001 0.00001 0.00000 2.91107 R9 2.07723 0.00000 0.00002 0.00000 0.00002 2.07725 R10 2.66142 0.00000 0.00000 -0.00002 -0.00002 2.66140 R11 2.85480 0.00000 -0.00001 0.00001 0.00001 2.85480 R12 2.07527 0.00000 0.00003 0.00000 0.00003 2.07530 R13 2.67486 -0.00001 0.00001 -0.00002 -0.00001 2.67484 R14 2.05310 0.00000 0.00001 0.00000 0.00001 2.05311 R15 2.72320 0.00001 0.00002 0.00001 0.00003 2.72323 R16 1.84255 0.00000 -0.00001 0.00001 0.00000 1.84254 R17 1.83576 0.00000 -0.00001 0.00000 -0.00001 1.83575 R18 2.50261 0.00001 0.00000 0.00000 0.00001 2.50262 R19 2.31037 0.00000 -0.00001 0.00001 -0.00001 2.31036 R20 2.73592 0.00000 -0.00004 0.00001 -0.00004 2.73588 R21 2.06520 0.00000 0.00000 0.00000 0.00000 2.06519 R22 2.06175 0.00000 0.00002 0.00000 0.00002 2.06177 R23 2.05803 0.00000 0.00000 0.00000 0.00000 2.05803 R24 2.89391 -0.00001 -0.00004 -0.00002 -0.00006 2.89385 R25 2.07331 0.00001 0.00001 0.00001 0.00002 2.07333 R26 2.70815 -0.00001 0.00006 -0.00002 0.00004 2.70818 R27 2.88516 0.00001 0.00004 0.00001 0.00005 2.88521 R28 2.89352 0.00000 -0.00001 0.00002 0.00001 2.89353 R29 2.07952 0.00000 0.00002 0.00001 0.00003 2.07955 R30 2.71904 0.00000 0.00001 0.00000 0.00001 2.71905 R31 2.64408 -0.00002 -0.00006 -0.00002 -0.00007 2.64401 R32 2.92705 0.00000 -0.00003 0.00001 -0.00002 2.92703 R33 2.07062 0.00000 0.00000 0.00000 0.00000 2.07062 R34 2.67907 0.00000 0.00005 -0.00001 0.00004 2.67912 R35 2.95845 0.00000 -0.00005 0.00001 -0.00004 2.95840 R36 2.06469 0.00000 0.00002 0.00000 0.00002 2.06470 R37 2.67546 0.00000 0.00000 -0.00001 -0.00001 2.67545 R38 2.06111 0.00000 0.00001 0.00001 0.00001 2.06112 R39 2.70249 -0.00001 -0.00002 0.00002 0.00000 2.70249 R40 1.85092 -0.00001 -0.00001 0.00000 -0.00002 1.85090 R41 1.83681 0.00000 0.00000 -0.00001 -0.00001 1.83680 R42 2.53276 -0.00001 -0.00002 -0.00002 -0.00005 2.53271 R43 2.29625 0.00001 0.00002 0.00001 0.00003 2.29628 R44 7.07523 -0.00001 -0.00077 0.00029 -0.00048 7.07474 R45 2.74632 0.00002 0.00005 0.00003 0.00008 2.74640 R46 5.84648 0.00000 0.00013 0.00112 0.00125 5.84772 R47 2.05828 0.00000 -0.00001 0.00000 -0.00001 2.05826 R48 2.06167 0.00000 0.00001 0.00000 0.00001 2.06168 R49 2.06468 0.00000 -0.00001 0.00000 -0.00001 2.06467 R50 7.57287 0.00002 0.00053 0.00131 0.00185 7.57472 R51 2.93781 0.00001 0.00006 0.00000 0.00006 2.93787 R52 2.06734 0.00000 0.00003 0.00000 0.00003 2.06737 R53 2.68107 0.00000 -0.00002 0.00000 -0.00002 2.68105 R54 2.88777 -0.00001 -0.00002 -0.00001 -0.00003 2.88773 R55 2.91919 0.00000 0.00002 -0.00001 0.00001 2.91920 R56 2.07498 0.00000 0.00001 0.00000 0.00001 2.07498 R57 2.66379 0.00000 -0.00002 0.00000 -0.00002 2.66377 R58 2.66108 0.00001 0.00001 0.00001 0.00002 2.66110 R59 2.88802 0.00000 0.00003 0.00000 0.00003 2.88806 R60 2.06963 0.00000 0.00001 0.00000 0.00001 2.06964 R61 2.70746 0.00001 0.00001 0.00001 0.00002 2.70749 R62 2.89759 0.00000 -0.00001 0.00000 0.00000 2.89759 R63 2.07733 0.00000 0.00001 0.00000 0.00001 2.07734 R64 2.68951 0.00000 0.00001 -0.00001 0.00001 2.68952 R65 2.06552 0.00000 0.00000 0.00000 0.00001 2.06553 R66 1.84194 0.00000 0.00000 0.00000 0.00000 1.84194 R67 1.83402 0.00000 0.00000 0.00000 0.00000 1.83402 R68 1.83831 0.00000 0.00000 0.00000 0.00000 1.83831 R69 2.53614 -0.00003 -0.00004 -0.00001 -0.00005 2.53608 R70 2.29386 0.00002 0.00002 0.00001 0.00003 2.29389 R71 6.61949 0.00001 0.00021 -0.00007 0.00014 6.61963 R72 2.72373 -0.00001 -0.00005 0.00000 -0.00005 2.72369 R73 4.88746 0.00000 0.00044 0.00001 0.00046 4.88791 R74 2.06708 0.00000 0.00000 0.00000 0.00000 2.06708 R75 2.05954 0.00000 0.00000 0.00000 0.00000 2.05954 R76 2.06617 0.00000 0.00002 0.00000 0.00001 2.06618 A1 2.17225 0.00001 0.00004 0.00002 0.00006 2.17230 A2 2.14561 -0.00001 -0.00003 -0.00001 -0.00004 2.14557 A3 1.95783 0.00000 -0.00002 0.00000 -0.00002 1.95781 A4 1.93493 0.00000 -0.00008 0.00000 -0.00009 1.93484 A5 1.94363 0.00000 0.00003 -0.00001 0.00002 1.94365 A6 1.97211 0.00001 0.00002 0.00002 0.00004 1.97215 A7 1.85218 0.00000 0.00005 0.00001 0.00006 1.85223 A8 1.92932 0.00000 0.00000 0.00002 0.00001 1.92933 A9 1.82524 0.00000 0.00000 -0.00003 -0.00003 1.82521 A10 1.94159 0.00000 0.00004 0.00000 0.00004 1.94163 A11 1.84505 0.00000 -0.00007 -0.00002 -0.00010 1.84495 A12 1.92965 0.00000 -0.00002 0.00004 0.00002 1.92967 A13 1.88825 0.00000 0.00000 -0.00002 -0.00002 1.88822 A14 1.99404 0.00000 0.00003 0.00003 0.00006 1.99410 A15 1.85660 0.00000 0.00003 -0.00004 -0.00001 1.85658 A16 1.93185 -0.00001 -0.00005 -0.00004 -0.00009 1.93176 A17 1.88179 0.00000 0.00002 0.00002 0.00004 1.88183 A18 1.98092 0.00000 0.00001 0.00001 0.00002 1.98094 A19 1.88028 0.00000 0.00004 0.00001 0.00005 1.88033 A20 1.97283 0.00001 0.00000 0.00001 0.00001 1.97283 A21 1.80696 0.00000 -0.00001 0.00000 -0.00001 1.80695 A22 2.14058 0.00000 0.00002 0.00001 0.00002 2.14061 A23 2.08545 -0.00001 -0.00001 -0.00003 -0.00004 2.08540 A24 2.05564 0.00001 -0.00001 0.00003 0.00002 2.05567 A25 1.98445 0.00000 -0.00002 -0.00001 -0.00003 1.98443 A26 2.06770 0.00001 0.00001 -0.00001 0.00000 2.06770 A27 1.91547 0.00000 -0.00004 0.00002 -0.00002 1.91544 A28 1.89661 0.00000 0.00000 0.00001 0.00001 1.89661 A29 2.10289 0.00001 -0.00003 0.00001 -0.00002 2.10287 A30 2.08131 0.00000 -0.00001 0.00000 -0.00001 2.08130 A31 2.09823 0.00000 0.00004 0.00000 0.00004 2.09827 A32 2.11990 0.00000 -0.00003 -0.00001 -0.00004 2.11986 A33 1.93334 0.00000 0.00002 0.00001 0.00003 1.93337 A34 1.91905 0.00000 -0.00002 -0.00001 -0.00003 1.91902 A35 1.83313 0.00000 0.00003 0.00000 0.00003 1.83317 A36 1.92811 0.00000 -0.00002 0.00000 -0.00002 1.92808 A37 1.91984 0.00000 0.00000 0.00000 0.00000 1.91985 A38 1.92842 0.00000 -0.00002 0.00000 -0.00002 1.92840 A39 1.89933 0.00000 0.00001 0.00000 0.00000 1.89933 A40 1.93054 0.00001 -0.00004 0.00005 0.00001 1.93055 A41 1.92288 0.00000 0.00003 0.00002 0.00005 1.92293 A42 1.92133 0.00000 -0.00002 -0.00001 -0.00003 1.92130 A43 1.87647 0.00000 -0.00001 -0.00003 -0.00004 1.87643 A44 1.91250 -0.00001 0.00002 -0.00002 0.00001 1.91251 A45 1.87453 0.00000 0.00003 0.00001 0.00004 1.87457 A46 1.95090 -0.00001 -0.00001 -0.00002 -0.00003 1.95087 A47 2.04844 -0.00001 -0.00005 0.00001 -0.00004 2.04841 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0.00000 0.00006 0.00002 0.00008 -2.68805 D201 -1.67428 0.00000 0.00005 -0.00009 -0.00005 -1.67432 D202 -1.99277 0.00000 0.00002 -0.00006 -0.00004 -1.99281 D203 -2.30123 0.00000 0.00008 0.00000 0.00008 -2.30115 D204 0.79193 0.00000 -0.00019 -0.00009 -0.00028 0.79164 D205 0.47343 0.00000 -0.00022 -0.00006 -0.00028 0.47315 D206 0.16497 0.00000 -0.00016 0.00000 -0.00015 0.16482 D207 1.11158 0.00000 -0.00022 -0.00003 -0.00025 1.11134 D208 -3.10880 0.00000 -0.00023 -0.00004 -0.00028 -3.10908 D209 -1.04932 0.00000 -0.00018 -0.00002 -0.00020 -1.04952 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003852 0.001800 NO RMS Displacement 0.000563 0.001200 YES Predicted change in Energy=-6.723882D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 02:48:49 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.881616 -0.000739 1.552692 2 6 0 -3.442133 -1.363286 -0.311730 3 6 0 -4.506487 -0.594047 -1.113467 4 6 0 -4.569720 0.883708 -0.683011 5 6 0 -4.306484 1.019643 0.798351 6 1 0 -5.466966 -1.065966 -0.862298 7 1 0 -3.774604 1.423042 -1.214947 8 1 0 -4.418871 2.003910 1.244421 9 1 0 -3.456166 -2.424280 -0.565578 10 8 0 -3.692953 -1.288041 1.091000 11 8 0 -2.128332 -0.827302 -0.471126 12 8 0 -4.319132 -0.786379 -2.495988 13 1 0 -3.696169 -0.119792 -2.839884 14 8 0 -5.751747 1.542447 -1.098246 15 1 0 -6.514572 1.095554 -0.695662 16 6 0 -3.386585 0.175245 2.966674 17 8 0 -3.893107 -0.551409 3.951183 18 8 0 -2.480738 0.965815 3.188425 19 6 0 -5.032659 -1.419254 3.740724 20 1 0 -5.786828 -0.925720 3.122677 21 1 0 -4.709466 -2.352055 3.276187 22 1 0 -5.432005 -1.607537 4.736279 23 6 0 -0.335248 -0.201044 -1.841941 24 6 0 0.976103 -0.931650 0.095998 25 6 0 0.969552 -2.251524 -0.680168 26 6 0 -0.492461 -2.606633 -1.048363 27 6 0 -1.296136 -1.350493 -1.524884 28 1 0 0.331401 -0.511311 -2.656232 29 1 0 1.344814 -3.037801 -0.015664 30 1 0 -0.433998 -3.321456 -1.872603 31 1 0 -1.907801 -1.581878 -2.397782 32 1 0 0.346677 -1.071103 0.987834 33 8 0 0.432609 0.148730 -0.683556 34 8 0 2.194737 -0.511595 0.640150 35 8 0 1.730997 -2.172639 -1.873454 36 1 0 2.656063 -2.388202 -1.634462 37 8 0 -1.153795 -3.268778 0.014019 38 1 0 -1.439670 -2.596205 0.654871 39 6 0 -1.115161 1.018886 -2.326284 40 8 0 -0.739702 2.170909 -1.753433 41 8 0 -1.980601 0.936941 -3.175318 42 6 0 -1.342355 3.374052 -2.302455 43 1 0 -0.815544 4.197662 -1.822388 44 1 0 -1.204142 3.399367 -3.384362 45 1 0 -2.410533 3.403256 -2.074719 46 6 0 3.715515 1.340995 0.273387 47 6 0 5.263727 0.446956 1.820503 48 6 0 4.976442 -0.994538 1.345223 49 6 0 4.457082 -0.987228 -0.092100 50 6 0 3.244717 -0.056896 -0.217731 51 1 0 4.555028 1.657656 -0.352545 52 1 0 4.224503 -1.456757 1.993621 53 1 0 5.252368 -0.594540 -0.741514 54 1 0 2.904898 -0.012723 -1.255656 55 1 0 5.436221 0.475709 2.904522 56 8 0 4.136979 1.271408 1.626301 57 8 0 6.361714 0.978200 1.116786 58 1 0 7.002521 0.251293 1.011732 59 8 0 6.184317 -1.764410 1.312408 60 1 0 6.361802 -2.120364 2.197680 61 8 0 4.102541 -2.300806 -0.509717 62 1 0 4.866701 -2.874035 -0.325892 63 6 0 2.581624 2.363475 0.210230 64 8 0 2.426801 3.091768 -0.906319 65 8 0 1.782730 2.507128 1.112792 66 6 0 3.395874 3.113693 -1.972998 67 1 0 3.503033 2.130172 -2.439600 68 1 0 2.994983 3.815649 -2.703986 69 1 0 4.363966 3.476628 -1.617263 70 19 0 -0.690154 1.776270 1.315382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1412178 0.0578309 0.0559881 Leave Link 202 at Fri Oct 17 02:48:49 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5994.7024401584 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 02:48:49 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 1.11D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 649 653 653 653 653 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 02:48:50 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 02:48:51 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.000062 -0.000039 -0.000034 Rot= 1.000000 -0.000012 -0.000007 -0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Oct 17 02:48:52 2014, MaxMem= 1048576000 cpu: 8.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99778816734 DIIS: error= 1.84D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99778816734 IErMin= 1 ErrMin= 1.84D-05 ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-07 BMatP= 7.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=2.25D-06 MaxDP=1.95D-04 OVMax= 1.83D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.25D-06 CP: 1.00D+00 E= -2771.99778955890 Delta-E= -0.000001391560 Rises=F Damp=F DIIS: error= 4.27D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99778955890 IErMin= 2 ErrMin= 4.27D-06 ErrMax= 4.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 7.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-01 0.105D+01 Coeff: -0.458D-01 0.105D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.95D-07 MaxDP=4.07D-05 DE=-1.39D-06 OVMax= 5.92D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.75D-07 CP: 1.00D+00 1.06D+00 E= -2771.99778954700 Delta-E= 0.000000011900 Rises=F Damp=F DIIS: error= 6.42D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99778955890 IErMin= 2 ErrMin= 4.27D-06 ErrMax= 6.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-08 BMatP= 2.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-01 0.669D+00 0.380D+00 Coeff: -0.487D-01 0.669D+00 0.380D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.03D-07 MaxDP=3.05D-05 DE= 1.19D-08 OVMax= 4.19D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.08D+00 4.46D-01 E= -2771.99778958286 Delta-E= -0.000000035867 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99778958286 IErMin= 4 ErrMin= 1.86D-06 ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 2.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-01 0.222D+00 0.206D+00 0.590D+00 Coeff: -0.186D-01 0.222D+00 0.206D+00 0.590D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.85D-08 MaxDP=8.93D-06 DE=-3.59D-08 OVMax= 8.68D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 5.97D-08 CP: 1.00D+00 1.08D+00 4.74D-01 6.66D-01 E= -2771.99778958401 Delta-E= -0.000000001142 Rises=F Damp=F DIIS: error= 5.61D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99778958401 IErMin= 5 ErrMin= 5.61D-07 ErrMax= 5.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-10 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.676D-02 0.737D-01 0.917D-01 0.368D+00 0.473D+00 Coeff: -0.676D-02 0.737D-01 0.917D-01 0.368D+00 0.473D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.11D-08 MaxDP=2.22D-06 DE=-1.14D-09 OVMax= 2.36D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 1.00D+00 1.08D+00 4.89D-01 7.48D-01 6.22D-01 E= -2771.99778958436 Delta-E= -0.000000000349 Rises=F Damp=F DIIS: error= 6.98D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99778958436 IErMin= 6 ErrMin= 6.98D-08 ErrMax= 6.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 4.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-03 0.176D-02 0.140D-01 0.900D-01 0.206D+00 0.689D+00 Coeff: -0.503D-03 0.176D-02 0.140D-01 0.900D-01 0.206D+00 0.689D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.45D-09 MaxDP=5.85D-07 DE=-3.49D-10 OVMax= 8.99D-07 SCF Done: E(RB3LYP) = -2771.99778958 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0072 KE= 2.752222337123D+03 PE=-1.846827883419D+04 EE= 6.949356267322D+03 Leave Link 502 at Fri Oct 17 02:50:33 2014, MaxMem= 1048576000 cpu: 809.9 (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 Fri Oct 17 02:50:34 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 02:50:34 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 Fri Oct 17 02:51:29 2014, MaxMem= 1048576000 cpu: 438.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.30899383D-01 3.98531609D-01 6.98581145D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002517 -0.000005338 -0.000003050 2 6 0.000013858 -0.000002358 0.000003377 3 6 0.000001542 -0.000002243 -0.000006823 4 6 -0.000006235 0.000008924 -0.000012105 5 6 -0.000001988 0.000000785 -0.000005243 6 1 0.000000635 -0.000000555 -0.000003108 7 1 -0.000003643 -0.000001858 0.000002364 8 1 0.000000665 -0.000004625 0.000004889 9 1 0.000000848 0.000004822 -0.000004360 10 8 -0.000004021 0.000009468 -0.000000519 11 8 -0.000005159 -0.000002238 -0.000004467 12 8 -0.000012032 0.000002384 0.000002256 13 1 0.000009271 0.000001192 -0.000001196 14 8 0.000009369 -0.000006361 0.000000968 15 1 -0.000002125 -0.000000640 -0.000002572 16 6 0.000014577 -0.000032928 -0.000015223 17 8 0.000001350 0.000016790 0.000008398 18 8 -0.000009580 0.000009023 0.000007516 19 6 -0.000008697 -0.000014750 -0.000006074 20 1 -0.000002403 -0.000000898 -0.000000149 21 1 -0.000003586 0.000000936 -0.000002095 22 1 -0.000000554 -0.000003872 -0.000003243 23 6 0.000005107 -0.000007584 0.000019730 24 6 -0.000002729 0.000012194 0.000013207 25 6 0.000003092 -0.000000393 -0.000007780 26 6 0.000000275 -0.000006529 -0.000005083 27 6 0.000004289 -0.000001659 -0.000003350 28 1 0.000002571 0.000005149 -0.000002363 29 1 0.000000167 0.000001476 -0.000001992 30 1 -0.000000421 0.000001897 0.000000527 31 1 0.000003709 0.000004916 -0.000001581 32 1 -0.000001073 0.000000854 -0.000003378 33 8 -0.000003741 0.000000780 -0.000022734 34 8 0.000002977 -0.000010912 -0.000004202 35 8 -0.000006350 -0.000001184 0.000003994 36 1 0.000002726 0.000004433 -0.000000054 37 8 0.000002421 0.000004922 -0.000004926 38 1 -0.000002842 -0.000000919 0.000000116 39 6 0.000021851 0.000001586 -0.000009664 40 8 0.000002785 -0.000018334 -0.000002685 41 8 -0.000010024 0.000006333 0.000013823 42 6 -0.000020269 0.000028250 -0.000002982 43 1 -0.000000240 0.000001662 -0.000001548 44 1 0.000010438 -0.000008892 0.000003744 45 1 0.000002406 -0.000000301 -0.000001281 46 6 -0.000006354 0.000001536 -0.000002254 47 6 -0.000005486 -0.000010856 0.000007904 48 6 -0.000000868 0.000002085 0.000002678 49 6 0.000001924 -0.000002152 0.000002165 50 6 -0.000006390 0.000003687 0.000003339 51 1 -0.000004148 -0.000004367 0.000007739 52 1 0.000001637 0.000002741 0.000001237 53 1 -0.000000422 -0.000000792 0.000002431 54 1 0.000003126 -0.000000463 0.000002905 55 1 -0.000000879 0.000002353 -0.000000909 56 8 0.000001019 -0.000002531 0.000002355 57 8 0.000001730 0.000001831 0.000002712 58 1 -0.000001670 0.000000338 0.000003605 59 8 0.000002765 0.000003553 -0.000000615 60 1 -0.000002901 -0.000003109 0.000000894 61 8 0.000000424 0.000007371 0.000000282 62 1 0.000001816 -0.000001733 0.000002512 63 6 0.000020167 0.000011998 -0.000004326 64 8 -0.000016169 -0.000006522 0.000008307 65 8 -0.000003489 -0.000005127 0.000008677 66 6 0.000010272 0.000010932 0.000004436 67 1 -0.000000583 0.000000473 0.000000384 68 1 0.000000796 0.000000122 0.000003065 69 1 -0.000001547 -0.000000241 0.000002020 70 19 -0.000001470 -0.000004534 -0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032928 RMS 0.000007014 Leave Link 716 at Fri Oct 17 02:51:29 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 0.000017569 RMS 0.000003682 Search for a local minimum. Step number 45 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36816D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= -9.83D-08 DEPred=-6.72D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 5.18D-03 DXMaxT set to 9.04D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 0 0 1 0 1 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00038 0.00140 0.00208 0.00323 0.00358 Eigenvalues --- 0.00520 0.00599 0.00647 0.00784 0.00801 Eigenvalues --- 0.00899 0.01015 0.01144 0.01331 0.01362 Eigenvalues --- 0.01438 0.01474 0.01486 0.01573 0.01607 Eigenvalues --- 0.01633 0.01693 0.01775 0.01929 0.01962 Eigenvalues --- 0.02044 0.02122 0.02185 0.02312 0.02493 Eigenvalues --- 0.02538 0.02608 0.02887 0.02995 0.03181 Eigenvalues --- 0.03337 0.03474 0.03691 0.03730 0.03833 Eigenvalues --- 0.03957 0.04062 0.04218 0.04465 0.04572 Eigenvalues --- 0.04679 0.04786 0.04891 0.04959 0.05019 Eigenvalues --- 0.05110 0.05192 0.05254 0.05341 0.05361 Eigenvalues --- 0.05598 0.05723 0.05814 0.05859 0.06281 Eigenvalues --- 0.06406 0.06487 0.06665 0.06758 0.06964 Eigenvalues --- 0.07053 0.07110 0.07147 0.07435 0.07498 Eigenvalues --- 0.07785 0.07917 0.07999 0.08198 0.08875 Eigenvalues --- 0.08957 0.09136 0.09327 0.09621 0.09918 Eigenvalues --- 0.10150 0.10256 0.10355 0.10783 0.10851 Eigenvalues --- 0.10894 0.11365 0.11913 0.12283 0.12771 Eigenvalues --- 0.13436 0.13582 0.14586 0.15146 0.15504 Eigenvalues --- 0.15737 0.15916 0.15979 0.15994 0.16000 Eigenvalues --- 0.16003 0.16030 0.16034 0.16082 0.16088 Eigenvalues --- 0.16223 0.16390 0.16425 0.16668 0.17318 Eigenvalues --- 0.17994 0.18479 0.18528 0.18601 0.18856 Eigenvalues --- 0.19200 0.19577 0.19769 0.20257 0.20701 Eigenvalues --- 0.21076 0.21665 0.22351 0.22770 0.23294 Eigenvalues --- 0.24094 0.24402 0.24969 0.24984 0.25563 Eigenvalues --- 0.25917 0.26166 0.26770 0.26849 0.27056 Eigenvalues --- 0.27248 0.27357 0.28080 0.29487 0.30443 Eigenvalues --- 0.30840 0.31341 0.31420 0.31520 0.31674 Eigenvalues --- 0.31757 0.31778 0.31811 0.31821 0.31859 Eigenvalues --- 0.31868 0.32035 0.32069 0.32357 0.33141 Eigenvalues --- 0.33595 0.33803 0.33963 0.33984 0.34053 Eigenvalues --- 0.34082 0.34208 0.34273 0.34402 0.34443 Eigenvalues --- 0.34495 0.35908 0.37105 0.38146 0.38333 Eigenvalues --- 0.39670 0.39788 0.41193 0.41780 0.42037 Eigenvalues --- 0.42444 0.43386 0.43569 0.43741 0.44090 Eigenvalues --- 0.44425 0.44786 0.45185 0.45408 0.45624 Eigenvalues --- 0.46205 0.47235 0.47591 0.50778 0.54459 Eigenvalues --- 0.55756 0.55943 0.56958 0.57557 0.57741 Eigenvalues --- 0.57820 0.58095 0.58232 0.62656 0.65250 Eigenvalues --- 0.80478 0.98100 0.99830 2.18383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-1.27019742D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.35D-07 SmlDif= 1.00D-05 RMS Error= 0.1263504328D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.49473 -0.38410 -0.30944 0.19205 0.00677 Iteration 1 RMS(Cart)= 0.00043359 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 ITry= 1 IFail=0 DXMaxC= 3.07D-03 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52879 0.00000 0.00001 0.00000 0.00001 2.52880 R2 2.60885 -0.00001 -0.00002 -0.00001 -0.00003 2.60882 R3 2.85052 0.00001 0.00002 0.00000 0.00002 2.85054 R4 2.90758 0.00001 0.00002 -0.00001 0.00001 2.90759 R5 2.06175 0.00000 0.00001 -0.00001 -0.00001 2.06174 R6 2.69657 0.00000 -0.00003 0.00001 -0.00002 2.69654 R7 2.69825 0.00000 0.00001 0.00000 0.00001 2.69826 R8 2.91107 0.00000 0.00001 -0.00001 0.00000 2.91107 R9 2.07725 0.00000 0.00001 0.00000 0.00001 2.07726 R10 2.66140 -0.00001 -0.00001 -0.00001 -0.00003 2.66137 R11 2.85480 0.00001 0.00000 0.00001 0.00002 2.85482 R12 2.07530 -0.00001 0.00002 -0.00001 0.00001 2.07530 R13 2.67484 -0.00001 -0.00002 -0.00001 -0.00002 2.67482 R14 2.05311 0.00000 0.00000 0.00000 0.00000 2.05311 R15 2.72323 0.00000 0.00002 0.00000 0.00002 2.72324 R16 1.84254 0.00001 0.00000 0.00001 0.00001 1.84255 R17 1.83575 0.00000 0.00000 0.00000 0.00000 1.83575 R18 2.50262 0.00000 0.00001 0.00000 0.00000 2.50262 R19 2.31036 0.00000 0.00000 0.00000 0.00000 2.31036 R20 2.73588 0.00001 -0.00001 0.00001 0.00000 2.73588 R21 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R22 2.06177 0.00000 0.00000 0.00000 0.00000 2.06177 R23 2.05803 0.00000 0.00000 0.00000 0.00000 2.05803 R24 2.89385 0.00000 -0.00004 0.00000 -0.00004 2.89381 R25 2.07333 0.00000 0.00001 0.00000 0.00001 2.07334 R26 2.70818 -0.00001 0.00000 -0.00002 -0.00002 2.70817 R27 2.88521 0.00000 0.00003 0.00000 0.00003 2.88524 R28 2.89353 0.00000 0.00002 -0.00001 0.00001 2.89354 R29 2.07955 0.00000 0.00001 -0.00001 0.00001 2.07956 R30 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R31 2.64401 0.00000 -0.00005 0.00000 -0.00004 2.64397 R32 2.92703 0.00000 -0.00002 0.00000 -0.00002 2.92701 R33 2.07062 0.00000 0.00000 -0.00001 -0.00001 2.07062 R34 2.67912 -0.00001 0.00003 -0.00002 0.00001 2.67913 R35 2.95840 -0.00001 -0.00001 -0.00003 -0.00004 2.95836 R36 2.06470 0.00000 0.00001 -0.00001 0.00000 2.06470 R37 2.67545 0.00000 -0.00001 0.00000 0.00000 2.67545 R38 2.06112 0.00000 0.00001 -0.00001 0.00000 2.06112 R39 2.70249 -0.00001 -0.00001 0.00000 -0.00001 2.70247 R40 1.85090 0.00000 0.00000 0.00000 0.00000 1.85090 R41 1.83680 0.00000 0.00000 0.00001 0.00000 1.83680 R42 2.53271 -0.00001 -0.00002 -0.00002 -0.00004 2.53267 R43 2.29628 0.00000 0.00001 0.00000 0.00001 2.29629 R44 7.07474 -0.00001 -0.00047 0.00014 -0.00033 7.07442 R45 2.74640 0.00001 0.00006 0.00002 0.00008 2.74647 R46 5.84772 0.00000 0.00021 0.00070 0.00090 5.84862 R47 2.05826 0.00000 -0.00001 0.00000 -0.00001 2.05825 R48 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R49 2.06467 0.00000 -0.00001 0.00000 -0.00001 2.06466 R50 7.57472 0.00001 0.00057 0.00082 0.00140 7.57612 R51 2.93787 0.00000 0.00004 -0.00001 0.00003 2.93790 R52 2.06737 -0.00001 0.00001 -0.00002 0.00000 2.06737 R53 2.68105 0.00000 -0.00001 0.00000 -0.00001 2.68104 R54 2.88773 0.00000 -0.00003 0.00001 -0.00002 2.88771 R55 2.91920 -0.00001 0.00000 -0.00001 -0.00001 2.91919 R56 2.07498 0.00000 0.00000 -0.00001 -0.00001 2.07498 R57 2.66377 0.00000 -0.00002 0.00001 -0.00001 2.66376 R58 2.66110 0.00000 0.00002 -0.00001 0.00001 2.66111 R59 2.88806 0.00000 0.00002 -0.00001 0.00001 2.88807 R60 2.06964 0.00000 0.00000 -0.00001 0.00000 2.06964 R61 2.70749 0.00000 0.00002 -0.00001 0.00001 2.70749 R62 2.89759 0.00000 -0.00001 0.00001 0.00000 2.89759 R63 2.07734 0.00000 0.00001 -0.00001 0.00000 2.07734 R64 2.68952 0.00000 0.00000 -0.00001 0.00000 2.68952 R65 2.06553 0.00000 0.00000 -0.00001 -0.00001 2.06552 R66 1.84194 0.00000 0.00000 0.00000 0.00000 1.84194 R67 1.83402 0.00000 0.00000 0.00000 0.00000 1.83402 R68 1.83831 0.00000 0.00000 0.00000 0.00000 1.83832 R69 2.53608 0.00000 -0.00004 0.00000 -0.00004 2.53605 R70 2.29389 0.00000 0.00002 0.00000 0.00001 2.29390 R71 6.61963 0.00000 0.00011 0.00008 0.00019 6.61982 R72 2.72369 0.00001 -0.00002 0.00001 -0.00001 2.72368 R73 4.88791 0.00000 0.00025 -0.00005 0.00020 4.88811 R74 2.06708 0.00000 0.00000 0.00000 0.00000 2.06709 R75 2.05954 0.00000 0.00000 0.00000 0.00000 2.05954 R76 2.06618 0.00000 0.00001 0.00000 0.00000 2.06618 A1 2.17230 0.00000 0.00003 -0.00001 0.00002 2.17232 A2 2.14557 0.00000 -0.00006 0.00001 -0.00005 2.14552 A3 1.95781 0.00001 0.00002 0.00000 0.00002 1.95783 A4 1.93484 0.00000 -0.00007 0.00000 -0.00007 1.93477 A5 1.94365 0.00000 0.00002 -0.00001 0.00001 1.94365 A6 1.97215 0.00000 0.00001 -0.00001 0.00000 1.97215 A7 1.85223 0.00000 0.00004 0.00000 0.00004 1.85227 A8 1.92933 -0.00001 0.00000 -0.00001 0.00000 1.92933 A9 1.82521 0.00000 0.00000 0.00002 0.00003 1.82524 A10 1.94163 0.00000 0.00003 -0.00002 0.00001 1.94164 A11 1.84495 0.00000 -0.00005 0.00001 -0.00005 1.84491 A12 1.92967 0.00000 0.00000 0.00001 0.00001 1.92968 A13 1.88822 0.00000 -0.00002 0.00000 -0.00001 1.88821 A14 1.99410 0.00000 0.00003 -0.00001 0.00002 1.99412 A15 1.85658 0.00000 -0.00001 0.00001 0.00000 1.85659 A16 1.93176 0.00000 -0.00005 -0.00001 -0.00006 1.93170 A17 1.88183 0.00000 0.00002 0.00000 0.00002 1.88185 A18 1.98094 0.00000 0.00001 0.00000 0.00000 1.98095 A19 1.88033 0.00000 0.00002 0.00000 0.00002 1.88035 A20 1.97283 0.00000 0.00002 0.00000 0.00001 1.97285 A21 1.80695 0.00000 0.00000 0.00001 0.00001 1.80696 A22 2.14061 0.00000 0.00002 0.00000 0.00002 2.14063 A23 2.08540 -0.00001 -0.00005 -0.00001 -0.00006 2.08535 A24 2.05567 0.00001 0.00003 0.00002 0.00004 2.05571 A25 1.98443 0.00001 -0.00002 0.00001 -0.00001 1.98442 A26 2.06770 -0.00001 0.00001 -0.00001 0.00000 2.06770 A27 1.91544 0.00000 -0.00002 -0.00001 -0.00003 1.91542 A28 1.89661 0.00000 0.00001 0.00001 0.00002 1.89663 A29 2.10287 0.00002 0.00002 0.00001 0.00003 2.10290 A30 2.08130 0.00000 -0.00002 0.00000 -0.00002 2.08127 A31 2.09827 -0.00001 0.00001 -0.00001 0.00000 2.09827 A32 2.11986 0.00001 -0.00002 0.00001 -0.00001 2.11985 A33 1.93337 0.00000 0.00000 0.00000 0.00000 1.93337 A34 1.91902 0.00000 0.00001 0.00000 0.00001 1.91903 A35 1.83317 0.00000 0.00001 0.00000 0.00000 1.83317 A36 1.92808 0.00000 0.00000 0.00000 0.00000 1.92809 A37 1.91985 0.00000 0.00000 0.00000 0.00000 1.91984 A38 1.92840 0.00000 -0.00001 0.00000 -0.00001 1.92839 A39 1.89933 0.00000 0.00000 0.00001 0.00002 1.89935 A40 1.93055 0.00000 0.00001 0.00001 0.00003 1.93058 A41 1.92293 0.00000 0.00001 0.00001 0.00002 1.92295 A42 1.92130 0.00000 0.00000 -0.00002 -0.00002 1.92128 A43 1.87643 0.00000 -0.00002 -0.00001 -0.00004 1.87639 A44 1.91251 -0.00001 0.00000 -0.00001 -0.00001 1.91250 A45 1.87457 0.00000 0.00003 -0.00001 0.00002 1.87459 A46 1.95087 -0.00001 -0.00002 -0.00002 -0.00004 1.95082 A47 2.04841 0.00000 -0.00004 0.00000 -0.00004 2.04837 A48 1.89461 0.00000 0.00000 0.00001 0.00001 1.89462 A49 1.79367 0.00000 0.00002 0.00002 0.00004 1.79371 A50 1.89049 0.00001 0.00002 0.00000 0.00002 1.89051 A51 1.89880 0.00000 0.00002 -0.00001 0.00000 1.89881 A52 1.88565 0.00000 0.00003 -0.00001 0.00002 1.88567 A53 1.95670 0.00000 -0.00006 0.00000 -0.00006 1.95664 A54 1.87854 0.00000 0.00000 0.00001 0.00001 1.87855 A55 1.89614 0.00000 0.00001 0.00001 0.00002 1.89615 A56 1.94597 0.00000 0.00001 0.00001 0.00001 1.94598 A57 1.95299 0.00000 -0.00001 -0.00002 -0.00003 1.95296 A58 1.85335 0.00000 0.00000 0.00002 0.00002 1.85338 A59 1.94954 0.00000 0.00002 0.00000 0.00001 1.94955 A60 1.89948 0.00000 -0.00003 0.00001 -0.00002 1.89946 A61 1.94322 0.00000 0.00002 -0.00004 -0.00002 1.94319 A62 1.85990 0.00000 0.00000 0.00004 0.00003 1.85993 A63 1.81444 0.00001 -0.00001 0.00003 0.00001 1.81445 A64 1.94463 -0.00001 0.00003 -0.00005 -0.00002 1.94461 A65 1.91599 0.00000 -0.00001 0.00001 0.00000 1.91599 A66 1.92109 0.00000 0.00001 0.00001 0.00001 1.92110 A67 1.92349 0.00000 0.00001 -0.00001 0.00000 1.92349 A68 1.94043 0.00000 -0.00002 0.00001 0.00000 1.94043 A69 2.04547 0.00000 0.00001 -0.00002 -0.00001 2.04546 A70 2.09628 0.00000 0.00003 -0.00001 0.00003 2.09631 A71 1.86465 0.00000 0.00002 -0.00003 -0.00001 1.86464 A72 1.88442 0.00000 -0.00001 0.00003 0.00002 1.88445 A73 1.99118 0.00000 0.00001 -0.00001 0.00000 1.99118 A74 2.13126 0.00000 -0.00001 0.00002 0.00001 2.13127 A75 1.36441 0.00000 -0.00002 -0.00005 -0.00006 1.36435 A76 2.16052 0.00000 0.00000 -0.00001 -0.00001 2.16051 A77 2.45617 -0.00001 -0.00022 -0.00022 -0.00045 2.45572 A78 2.01967 0.00000 -0.00004 -0.00001 -0.00005 2.01962 A79 1.83271 0.00000 0.00000 0.00001 0.00001 1.83272 A80 1.91909 -0.00001 -0.00009 -0.00004 -0.00013 1.91897 A81 1.92708 0.00000 0.00002 0.00000 0.00002 1.92710 A82 1.93721 0.00000 0.00001 0.00001 0.00001 1.93722 A83 1.93991 0.00000 0.00005 0.00000 0.00006 1.93997 A84 1.39479 0.00000 0.00012 0.00022 0.00034 1.39513 A85 1.90704 0.00001 0.00001 0.00002 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D200 -2.68805 0.00000 -0.00015 -0.00001 -0.00015 -2.68820 D201 -1.67432 0.00000 0.00002 0.00005 0.00006 -1.67426 D202 -1.99281 0.00000 0.00000 0.00007 0.00007 -1.99274 D203 -2.30115 0.00000 0.00005 0.00011 0.00016 -2.30099 D204 0.79164 0.00000 -0.00013 0.00007 -0.00006 0.79159 D205 0.47315 0.00000 -0.00014 0.00009 -0.00005 0.47310 D206 0.16482 0.00000 -0.00010 0.00013 0.00004 0.16485 D207 1.11134 0.00000 -0.00007 0.00007 0.00001 1.11134 D208 -3.10908 0.00000 -0.00009 0.00007 -0.00002 -3.10910 D209 -1.04952 0.00000 -0.00004 0.00006 0.00003 -1.04949 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003066 0.001800 NO RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-3.346112D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 02:51:29 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.881361 -0.000995 1.552951 2 6 0 -3.442096 -1.363262 -0.311689 3 6 0 -4.506566 -0.593906 -1.113172 4 6 0 -4.569693 0.883810 -0.682568 5 6 0 -4.306276 1.019509 0.798792 6 1 0 -5.466999 -1.065831 -0.861827 7 1 0 -3.774625 1.423185 -1.214538 8 1 0 -4.418597 2.003689 1.245073 9 1 0 -3.456214 -2.424204 -0.565737 10 8 0 -3.692706 -1.288217 1.091076 11 8 0 -2.128302 -0.827296 -0.471239 12 8 0 -4.319511 -0.786146 -2.495732 13 1 0 -3.696240 -0.119827 -2.839604 14 8 0 -5.751748 1.542622 -1.097569 15 1 0 -6.514558 1.095557 -0.695147 16 6 0 -3.386181 0.174851 2.966908 17 8 0 -3.892730 -0.551733 3.951457 18 8 0 -2.480270 0.965360 3.188607 19 6 0 -5.032414 -1.419424 3.741071 20 1 0 -5.786571 -0.925779 3.123099 21 1 0 -4.709387 -2.352262 3.276491 22 1 0 -5.431708 -1.607681 4.736652 23 6 0 -0.335353 -0.201116 -1.842269 24 6 0 0.975923 -0.931559 0.095761 25 6 0 0.969439 -2.251481 -0.680335 26 6 0 -0.492537 -2.606647 -1.048579 27 6 0 -1.296212 -1.350525 -1.525073 28 1 0 0.331250 -0.511428 -2.656589 29 1 0 1.344711 -3.037720 -0.015798 30 1 0 -0.434043 -3.321428 -1.872853 31 1 0 -1.907969 -1.581938 -2.397898 32 1 0 0.346349 -1.070917 0.987512 33 8 0 0.432595 0.148765 -0.683987 34 8 0 2.194502 -0.511552 0.640018 35 8 0 1.730941 -2.172552 -1.873587 36 1 0 2.656001 -2.388077 -1.634545 37 8 0 -1.153898 -3.268810 0.013772 38 1 0 -1.439653 -2.596282 0.654725 39 6 0 -1.115274 1.018799 -2.326681 40 8 0 -0.739378 2.170928 -1.754382 41 8 0 -1.981083 0.936733 -3.175337 42 6 0 -1.341897 3.374008 -2.303800 43 1 0 -0.814980 4.197705 -1.824011 44 1 0 -1.203586 3.398857 -3.385704 45 1 0 -2.410080 3.403403 -2.076144 46 6 0 3.715342 1.341055 0.273549 47 6 0 5.263385 0.446908 1.820763 48 6 0 4.976187 -0.994544 1.345326 49 6 0 4.456912 -0.987143 -0.092033 50 6 0 3.244563 -0.056803 -0.217727 51 1 0 4.554958 1.657724 -0.352239 52 1 0 4.224240 -1.456851 1.993649 53 1 0 5.252248 -0.594426 -0.741368 54 1 0 2.904839 -0.012563 -1.255677 55 1 0 5.435780 0.475597 2.904795 56 8 0 4.136621 1.271317 1.626509 57 8 0 6.361445 0.978239 1.117214 58 1 0 7.002221 0.251316 1.012073 59 8 0 6.184093 -1.764376 1.312466 60 1 0 6.361558 -2.120414 2.197709 61 8 0 4.102414 -2.300704 -0.509736 62 1 0 4.866526 -2.873951 -0.325752 63 6 0 2.581506 2.363573 0.210298 64 8 0 2.426865 3.091882 -0.906243 65 8 0 1.782438 2.507129 1.112732 66 6 0 3.396278 3.114036 -1.972601 67 1 0 3.503798 2.130564 -2.439225 68 1 0 2.995484 3.815920 -2.703710 69 1 0 4.364180 3.477126 -1.616502 70 19 0 -0.690499 1.775956 1.314882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1412086 0.0578343 0.0559890 Leave Link 202 at Fri Oct 17 02:51:29 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5994.7231530096 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 02:51:29 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= 668 RedAO= T EigKep= 1.11D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 647 647 647 647 647 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 02:51:31 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 02:51:31 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.000076 -0.000054 -0.000044 Rot= 1.000000 -0.000007 -0.000004 -0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Oct 17 02:51:32 2014, MaxMem= 1048576000 cpu: 8.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99778895930 DIIS: error= 1.39D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99778895930 IErMin= 1 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-07 BMatP= 3.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=1.31D-04 OVMax= 1.41D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.54D-06 CP: 1.00D+00 E= -2771.99778961979 Delta-E= -0.000000660493 Rises=F Damp=F DIIS: error= 3.38D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99778961979 IErMin= 2 ErrMin= 3.38D-06 ErrMax= 3.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 3.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-01 0.104D+01 Coeff: -0.390D-01 0.104D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.83D-07 MaxDP=2.94D-05 DE=-6.60D-07 OVMax= 4.57D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.76D-07 CP: 1.00D+00 1.05D+00 E= -2771.99778961174 Delta-E= 0.000000008054 Rises=F Damp=F DIIS: error= 5.01D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99778961979 IErMin= 2 ErrMin= 3.38D-06 ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-08 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-01 0.669D+00 0.379D+00 Coeff: -0.481D-01 0.669D+00 0.379D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=2.24D-05 DE= 8.05D-09 OVMax= 3.21D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 1.00D+00 1.07D+00 4.52D-01 E= -2771.99778963206 Delta-E= -0.000000020325 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99778963206 IErMin= 4 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-01 0.235D+00 0.205D+00 0.580D+00 Coeff: -0.197D-01 0.235D+00 0.205D+00 0.580D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.92D-08 MaxDP=6.45D-06 DE=-2.03D-08 OVMax= 6.06D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 4.54D-08 CP: 1.00D+00 1.08D+00 4.62D-01 6.43D-01 E= -2771.99778963296 Delta-E= -0.000000000897 Rises=F Damp=F DIIS: error= 4.31D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99778963296 IErMin= 5 ErrMin= 4.31D-07 ErrMax= 4.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.706D-02 0.763D-01 0.882D-01 0.365D+00 0.477D+00 Coeff: -0.706D-02 0.763D-01 0.882D-01 0.365D+00 0.477D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=1.65D-06 DE=-8.97D-10 OVMax= 1.82D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 1.08D+00 4.81D-01 7.34D-01 6.17D-01 E= -2771.99778963313 Delta-E= -0.000000000173 Rises=F Damp=F DIIS: error= 5.11D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99778963313 IErMin= 6 ErrMin= 5.11D-08 ErrMax= 5.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-12 BMatP= 2.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.812D-03 0.486D-02 0.161D-01 0.103D+00 0.218D+00 0.659D+00 Coeff: -0.812D-03 0.486D-02 0.161D-01 0.103D+00 0.218D+00 0.659D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.47D-09 MaxDP=3.82D-07 DE=-1.73D-10 OVMax= 6.18D-07 SCF Done: E(RB3LYP) = -2771.99778963 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0072 KE= 2.752222505773D+03 PE=-1.846831973603D+04 EE= 6.949376287618D+03 Leave Link 502 at Fri Oct 17 02:53:12 2014, MaxMem= 1048576000 cpu: 800.7 (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 Fri Oct 17 02:53:13 2014, MaxMem= 1048576000 cpu: 3.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 17 02:53:13 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 Fri Oct 17 02:54:08 2014, MaxMem= 1048576000 cpu: 435.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.31176093D-01 3.98244373D-01 6.97903453D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002754 0.000003169 0.000001362 2 6 0.000010044 -0.000003691 -0.000012134 3 6 0.000002145 -0.000005208 -0.000002581 4 6 -0.000001243 0.000003491 -0.000008802 5 6 -0.000002922 0.000000575 -0.000001722 6 1 0.000000442 0.000000992 -0.000006603 7 1 -0.000003802 -0.000002742 0.000002919 8 1 -0.000001719 -0.000002851 0.000001198 9 1 0.000003198 0.000002525 0.000000794 10 8 -0.000003958 0.000001738 0.000003498 11 8 -0.000006598 0.000004310 -0.000003592 12 8 -0.000009732 0.000002792 0.000002295 13 1 0.000006211 0.000001889 -0.000004224 14 8 0.000005262 -0.000002963 -0.000000360 15 1 -0.000000792 -0.000000154 -0.000001614 16 6 0.000004760 -0.000023240 -0.000012005 17 8 0.000001720 0.000013935 0.000004775 18 8 -0.000006285 0.000003796 0.000007754 19 6 -0.000007000 -0.000015531 -0.000007192 20 1 -0.000002227 -0.000000026 -0.000000767 21 1 -0.000002654 0.000000492 -0.000003217 22 1 0.000000009 -0.000003584 -0.000002900 23 6 0.000004576 0.000003246 0.000007207 24 6 -0.000008647 0.000001374 0.000003332 25 6 0.000007409 0.000003605 -0.000009181 26 6 -0.000000214 -0.000002894 -0.000002855 27 6 -0.000004958 -0.000001964 -0.000000197 28 1 0.000001169 0.000003412 0.000000266 29 1 0.000001572 0.000000236 -0.000000847 30 1 -0.000000230 -0.000001678 0.000004067 31 1 0.000002448 0.000005410 -0.000002137 32 1 0.000001765 0.000001139 -0.000002070 33 8 -0.000003866 0.000002621 -0.000014425 34 8 0.000006114 -0.000002936 0.000005409 35 8 -0.000008650 -0.000006145 0.000005672 36 1 0.000004069 0.000003020 -0.000000621 37 8 0.000005615 -0.000002711 -0.000006571 38 1 -0.000002374 -0.000001319 -0.000003084 39 6 0.000016376 -0.000007524 -0.000008897 40 8 -0.000001297 -0.000002014 -0.000003875 41 8 -0.000004395 0.000006184 0.000010936 42 6 -0.000007342 0.000008104 -0.000004076 43 1 -0.000000097 0.000001391 0.000002160 44 1 0.000005059 -0.000000447 0.000002793 45 1 0.000001584 0.000000183 0.000000972 46 6 -0.000002097 -0.000005224 -0.000002341 47 6 0.000000722 -0.000009208 0.000005310 48 6 0.000000593 0.000000410 -0.000002692 49 6 0.000002300 -0.000001062 0.000003610 50 6 -0.000003351 0.000006096 0.000002910 51 1 -0.000004011 -0.000005890 0.000009000 52 1 0.000000401 0.000000960 0.000001308 53 1 0.000000133 -0.000000424 0.000002517 54 1 0.000003165 0.000000492 0.000000830 55 1 -0.000003125 0.000000214 0.000001369 56 8 0.000001445 0.000005195 0.000005349 57 8 -0.000002318 0.000001092 0.000001762 58 1 -0.000000592 0.000000961 0.000003446 59 8 0.000000725 0.000002829 0.000004152 60 1 -0.000001742 -0.000003299 0.000001091 61 8 0.000001558 0.000006302 0.000001623 62 1 0.000000935 -0.000001248 0.000000031 63 6 0.000007833 -0.000003843 0.000010815 64 8 -0.000018412 0.000003358 0.000001923 65 8 -0.000001439 -0.000003504 0.000001473 66 6 0.000012212 0.000007575 -0.000001428 67 1 -0.000002564 0.000000116 0.000002656 68 1 0.000002740 0.000004243 0.000004930 69 1 -0.000002495 0.000002424 -0.000001664 70 19 0.000004084 0.000001427 0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023240 RMS 0.000005125 Leave Link 716 at Fri Oct 17 02:54:08 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 0.000021525 RMS 0.000003477 Search for a local minimum. Step number 46 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34773D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= -4.88D-08 DEPred=-3.35D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 3.35D-03 DXMaxT set to 9.04D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 0 0 1 0 ITU= 1 0 0 -1 1 0 Eigenvalues --- 0.00037 0.00140 0.00207 0.00318 0.00357 Eigenvalues --- 0.00503 0.00574 0.00655 0.00722 0.00786 Eigenvalues --- 0.00878 0.00939 0.01106 0.01341 0.01356 Eigenvalues --- 0.01428 0.01484 0.01500 0.01577 0.01618 Eigenvalues --- 0.01638 0.01706 0.01764 0.01928 0.01944 Eigenvalues --- 0.02034 0.02108 0.02192 0.02292 0.02499 Eigenvalues --- 0.02503 0.02651 0.02887 0.02991 0.03182 Eigenvalues --- 0.03364 0.03481 0.03698 0.03729 0.03820 Eigenvalues --- 0.03956 0.04067 0.04215 0.04474 0.04563 Eigenvalues --- 0.04667 0.04787 0.04891 0.05004 0.05022 Eigenvalues --- 0.05107 0.05198 0.05260 0.05347 0.05362 Eigenvalues --- 0.05627 0.05716 0.05809 0.05894 0.06257 Eigenvalues --- 0.06455 0.06509 0.06666 0.06738 0.06979 Eigenvalues --- 0.06998 0.07097 0.07199 0.07418 0.07481 Eigenvalues --- 0.07625 0.07856 0.07949 0.08182 0.08767 Eigenvalues --- 0.08874 0.09103 0.09282 0.09631 0.09906 Eigenvalues --- 0.10150 0.10303 0.10364 0.10802 0.10848 Eigenvalues --- 0.10981 0.11289 0.11958 0.12301 0.12875 Eigenvalues --- 0.13463 0.13635 0.14524 0.15178 0.15573 Eigenvalues --- 0.15764 0.15917 0.15983 0.15996 0.16002 Eigenvalues --- 0.16004 0.16030 0.16042 0.16089 0.16108 Eigenvalues --- 0.16278 0.16415 0.16494 0.16646 0.17321 Eigenvalues --- 0.18045 0.18463 0.18543 0.18746 0.18872 Eigenvalues --- 0.19195 0.19468 0.19705 0.20113 0.20716 Eigenvalues --- 0.21066 0.21732 0.22716 0.22816 0.23327 Eigenvalues --- 0.24043 0.24439 0.24945 0.25024 0.25584 Eigenvalues --- 0.25930 0.26317 0.26787 0.26849 0.27105 Eigenvalues --- 0.27211 0.27401 0.28052 0.29516 0.30471 Eigenvalues --- 0.30839 0.31340 0.31424 0.31514 0.31661 Eigenvalues --- 0.31757 0.31790 0.31818 0.31834 0.31859 Eigenvalues --- 0.31873 0.32034 0.32067 0.32332 0.33124 Eigenvalues --- 0.33713 0.33856 0.33926 0.33987 0.34051 Eigenvalues --- 0.34087 0.34210 0.34272 0.34345 0.34406 Eigenvalues --- 0.34494 0.35928 0.36853 0.38067 0.38391 Eigenvalues --- 0.39679 0.39963 0.41198 0.41782 0.42108 Eigenvalues --- 0.42386 0.43024 0.43565 0.43671 0.43812 Eigenvalues --- 0.44468 0.44739 0.45142 0.45346 0.45612 Eigenvalues --- 0.45934 0.47331 0.47447 0.50280 0.54489 Eigenvalues --- 0.55764 0.56291 0.57098 0.57560 0.57732 Eigenvalues --- 0.57833 0.58065 0.58234 0.63767 0.65586 Eigenvalues --- 0.80882 0.98100 0.99834 2.21739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-8.43834853D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.14D-07 SmlDif= 1.00D-05 RMS Error= 0.9972759106D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.41767 -0.17251 -0.44133 0.17005 0.02611 Iteration 1 RMS(Cart)= 0.00041763 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 ITry= 1 IFail=0 DXMaxC= 2.79D-03 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52880 0.00000 0.00001 0.00000 0.00001 2.52881 R2 2.60882 0.00000 -0.00002 0.00000 -0.00002 2.60881 R3 2.85054 0.00000 0.00001 0.00000 0.00001 2.85055 R4 2.90759 0.00000 0.00001 0.00001 0.00002 2.90761 R5 2.06174 0.00000 0.00000 -0.00001 -0.00001 2.06173 R6 2.69654 0.00001 -0.00001 0.00002 0.00000 2.69655 R7 2.69826 0.00000 0.00000 0.00000 0.00000 2.69825 R8 2.91107 0.00000 0.00001 0.00001 0.00001 2.91108 R9 2.07726 0.00000 0.00000 0.00000 0.00000 2.07726 R10 2.66137 0.00000 -0.00001 -0.00001 -0.00002 2.66135 R11 2.85482 0.00001 0.00001 0.00001 0.00002 2.85483 R12 2.07530 -0.00001 0.00000 0.00000 0.00000 2.07530 R13 2.67482 -0.00001 -0.00002 -0.00001 -0.00002 2.67480 R14 2.05311 0.00000 0.00000 0.00000 0.00000 2.05311 R15 2.72324 0.00001 0.00001 0.00000 0.00001 2.72325 R16 1.84255 0.00000 0.00001 0.00000 0.00001 1.84256 R17 1.83575 0.00000 0.00000 0.00000 0.00000 1.83575 R18 2.50262 0.00000 0.00000 0.00000 0.00000 2.50263 R19 2.31036 0.00000 0.00000 0.00000 0.00000 2.31037 R20 2.73588 0.00001 0.00001 0.00001 0.00002 2.73590 R21 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R22 2.06177 0.00000 0.00000 0.00000 0.00000 2.06176 R23 2.05803 0.00000 0.00000 0.00000 0.00000 2.05803 R24 2.89381 0.00001 -0.00002 0.00001 -0.00001 2.89380 R25 2.07334 0.00000 0.00001 0.00000 0.00001 2.07335 R26 2.70817 -0.00001 -0.00002 0.00000 -0.00003 2.70814 R27 2.88524 0.00000 0.00001 0.00000 0.00001 2.88525 R28 2.89354 0.00000 0.00001 0.00001 0.00002 2.89356 R29 2.07956 0.00000 0.00000 0.00000 0.00000 2.07956 R30 2.71905 0.00001 0.00000 0.00000 0.00000 2.71905 R31 2.64397 0.00001 -0.00002 0.00001 -0.00002 2.64395 R32 2.92701 0.00000 -0.00001 0.00000 -0.00001 2.92701 R33 2.07062 0.00000 0.00000 0.00001 0.00000 2.07062 R34 2.67913 -0.00001 0.00000 -0.00001 -0.00001 2.67911 R35 2.95836 0.00001 -0.00001 0.00003 0.00003 2.95839 R36 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R37 2.67545 0.00000 0.00000 0.00000 -0.00001 2.67544 R38 2.06112 0.00000 0.00000 0.00000 0.00000 2.06112 R39 2.70247 0.00000 -0.00001 0.00000 -0.00001 2.70246 R40 1.85090 0.00000 0.00000 0.00000 0.00000 1.85090 R41 1.83680 0.00000 0.00000 0.00000 0.00000 1.83680 R42 2.53267 0.00000 -0.00002 -0.00001 -0.00002 2.53265 R43 2.29629 0.00000 0.00001 0.00000 0.00001 2.29630 R44 7.07442 0.00000 -0.00025 0.00015 -0.00010 7.07432 R45 2.74647 0.00000 0.00005 0.00001 0.00005 2.74653 R46 5.84862 0.00000 0.00020 0.00070 0.00089 5.84952 R47 2.05825 0.00000 -0.00001 0.00000 -0.00001 2.05825 R48 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R49 2.06466 0.00000 -0.00001 0.00000 -0.00001 2.06465 R50 7.57612 0.00000 0.00049 0.00075 0.00123 7.57735 R51 2.93790 -0.00001 0.00001 -0.00001 0.00000 2.93790 R52 2.06737 -0.00001 0.00000 -0.00001 -0.00001 2.06736 R53 2.68104 0.00000 0.00000 0.00001 0.00001 2.68105 R54 2.88771 0.00000 -0.00002 0.00001 -0.00001 2.88771 R55 2.91919 0.00000 -0.00001 0.00000 -0.00001 2.91918 R56 2.07498 0.00000 0.00000 0.00000 0.00000 2.07497 R57 2.66376 0.00000 0.00000 0.00000 0.00000 2.66377 R58 2.66111 0.00000 0.00001 0.00000 0.00001 2.66112 R59 2.88807 0.00000 0.00001 0.00000 0.00000 2.88807 R60 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 R61 2.70749 0.00000 0.00001 0.00000 0.00001 2.70750 R62 2.89759 0.00000 0.00000 0.00000 0.00001 2.89759 R63 2.07734 0.00000 0.00000 0.00000 0.00000 2.07734 R64 2.68952 0.00000 0.00000 0.00000 -0.00001 2.68951 R65 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R66 1.84194 0.00000 0.00000 0.00000 0.00000 1.84194 R67 1.83402 0.00000 0.00000 0.00000 0.00000 1.83402 R68 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1.12535 D183 1.47036 0.00000 0.00007 0.00004 0.00011 1.47047 D184 -2.72968 0.00000 0.00007 0.00005 0.00012 -2.72957 D185 -0.66736 0.00000 0.00007 0.00005 0.00012 -0.66724 D186 -1.05608 0.00000 0.00001 -0.00002 -0.00001 -1.05609 D187 0.99029 0.00000 0.00000 -0.00001 -0.00001 0.99028 D188 3.09165 0.00000 0.00000 -0.00001 -0.00001 3.09163 D189 -3.11514 0.00000 0.00001 -0.00003 -0.00001 -3.11516 D190 -1.06877 0.00000 0.00000 -0.00002 -0.00002 -1.06879 D191 1.03259 0.00000 0.00000 -0.00002 -0.00002 1.03257 D192 1.08279 0.00000 0.00002 -0.00003 -0.00001 1.08278 D193 3.12915 0.00000 0.00001 -0.00002 -0.00001 3.12915 D194 -1.05267 0.00000 0.00001 -0.00002 -0.00001 -1.05268 D195 -0.90503 0.00000 0.00009 -0.00002 0.00007 -0.90496 D196 -3.03914 0.00000 0.00006 -0.00001 0.00005 -3.03908 D197 1.17809 0.00000 0.00006 -0.00001 0.00006 1.17815 D198 -0.17527 0.00000 -0.00025 0.00005 -0.00020 -0.17547 D199 3.01473 0.00000 -0.00018 0.00003 -0.00015 3.01458 D200 -2.68820 0.00000 -0.00020 0.00001 -0.00019 -2.68839 D201 -1.67426 0.00000 0.00003 0.00000 0.00003 -1.67423 D202 -1.99274 0.00000 0.00003 0.00002 0.00005 -1.99269 D203 -2.30099 0.00000 0.00006 0.00005 0.00011 -2.30088 D204 0.79159 0.00001 -0.00002 0.00010 0.00008 0.79166 D205 0.47310 0.00001 -0.00003 0.00012 0.00009 0.47320 D206 0.16485 0.00001 0.00001 0.00015 0.00016 0.16501 D207 1.11134 0.00000 0.00006 0.00008 0.00015 1.11149 D208 -3.10910 0.00000 0.00004 0.00008 0.00013 -3.10897 D209 -1.04949 0.00000 0.00008 0.00007 0.00014 -1.04935 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002785 0.001800 NO RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-2.099185D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 17 02:54:08 2014, MaxMem= 1048576000 cpu: 1.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.881162 -0.001151 1.553146 2 6 0 -3.442113 -1.363159 -0.311736 3 6 0 -4.506735 -0.593725 -1.112960 4 6 0 -4.569856 0.883943 -0.682166 5 6 0 -4.306239 1.019438 0.799184 6 1 0 -5.467108 -1.065711 -0.861498 7 1 0 -3.774882 1.423419 -1.214175 8 1 0 -4.418562 2.003529 1.245664 9 1 0 -3.456267 -2.424066 -0.565915 10 8 0 -3.692496 -1.288294 1.091080 11 8 0 -2.128344 -0.827181 -0.471433 12 8 0 -4.319987 -0.785799 -2.495571 13 1 0 -3.696460 -0.119700 -2.839420 14 8 0 -5.751985 1.542760 -1.096905 15 1 0 -6.514735 1.095539 -0.694542 16 6 0 -3.385798 0.174571 2.967057 17 8 0 -3.892188 -0.552087 3.951637 18 8 0 -2.479973 0.965191 3.188718 19 6 0 -5.031889 -1.419796 3.741351 20 1 0 -5.786242 -0.926027 3.123717 21 1 0 -4.708953 -2.352508 3.276461 22 1 0 -5.430891 -1.608307 4.737001 23 6 0 -0.335429 -0.201191 -1.842583 24 6 0 0.975771 -0.931478 0.095540 25 6 0 0.969317 -2.251490 -0.680423 26 6 0 -0.492637 -2.606674 -1.048719 27 6 0 -1.296302 -1.350541 -1.525248 28 1 0 0.331112 -0.511584 -2.656929 29 1 0 1.344550 -3.037666 -0.015787 30 1 0 -0.434106 -3.321452 -1.872992 31 1 0 -1.908104 -1.581970 -2.398038 32 1 0 0.346077 -1.070698 0.987228 33 8 0 0.432616 0.148788 -0.684413 34 8 0 2.194309 -0.511521 0.639905 35 8 0 1.730883 -2.172679 -1.873635 36 1 0 2.655950 -2.388100 -1.634526 37 8 0 -1.154010 -3.268908 0.013575 38 1 0 -1.439809 -2.596431 0.654561 39 6 0 -1.115329 1.018723 -2.327057 40 8 0 -0.739024 2.170946 -1.755246 41 8 0 -1.981464 0.936576 -3.175380 42 6 0 -1.341389 3.373981 -2.305006 43 1 0 -0.814326 4.197737 -1.825485 44 1 0 -1.203043 3.398421 -3.386914 45 1 0 -2.409564 3.403594 -2.077362 46 6 0 3.715216 1.341072 0.273605 47 6 0 5.263100 0.446909 1.820985 48 6 0 4.975930 -0.994535 1.345524 49 6 0 4.456792 -0.987129 -0.091887 50 6 0 3.244461 -0.056778 -0.217723 51 1 0 4.554913 1.657702 -0.352087 52 1 0 4.223914 -1.456819 1.993782 53 1 0 5.252201 -0.594431 -0.741145 54 1 0 2.904863 -0.012540 -1.255715 55 1 0 5.435380 0.475620 2.905033 56 8 0 4.136355 1.271316 1.626612 57 8 0 6.361242 0.978236 1.117551 58 1 0 7.002012 0.251304 1.012443 59 8 0 6.183822 -1.764400 1.312785 60 1 0 6.361141 -2.120526 2.198021 61 8 0 4.102324 -2.300685 -0.509614 62 1 0 4.866388 -2.873955 -0.325497 63 6 0 2.581421 2.363625 0.210258 64 8 0 2.426942 3.092049 -0.906224 65 8 0 1.782200 2.507069 1.112579 66 6 0 3.396628 3.114469 -1.972337 67 1 0 3.504292 2.131096 -2.439144 68 1 0 2.995982 3.816483 -2.703401 69 1 0 4.364426 3.477517 -1.615923 70 19 0 -0.690733 1.775823 1.314484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1411975 0.0578368 0.0559889 Leave Link 202 at Fri Oct 17 02:54:08 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5994.6962329369 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 02:54:08 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= 668 RedAO= T EigKep= 1.11D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 649 653 653 653 653 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 02:54:09 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 02:54:10 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" B after Tr= -0.000067 -0.000024 -0.000047 Rot= 1.000000 -0.000002 -0.000003 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Oct 17 02:54:11 2014, MaxMem= 1048576000 cpu: 8.3 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99778905450 DIIS: error= 1.26D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99778905450 IErMin= 1 ErrMin= 1.26D-05 ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-07 BMatP= 3.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=1.16D-04 OVMax= 1.26D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.44D-06 CP: 1.00D+00 E= -2771.99778964978 Delta-E= -0.000000595282 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99778964978 IErMin= 2 ErrMin= 2.57D-06 ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-09 BMatP= 3.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-01 0.105D+01 Coeff: -0.467D-01 0.105D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=2.44D-05 DE=-5.95D-07 OVMax= 3.74D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.40D-07 CP: 1.00D+00 1.05D+00 E= -2771.99778964384 Delta-E= 0.000000005934 Rises=F Damp=F DIIS: error= 4.05D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99778964978 IErMin= 2 ErrMin= 2.57D-06 ErrMax= 4.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 8.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-01 0.672D+00 0.378D+00 Coeff: -0.499D-01 0.672D+00 0.378D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=1.81D-05 DE= 5.93D-09 OVMax= 2.60D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 9.15D-08 CP: 1.00D+00 1.08D+00 4.38D-01 E= -2771.99778966016 Delta-E= -0.000000016313 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99778966016 IErMin= 4 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-10 BMatP= 8.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-01 0.231D+00 0.202D+00 0.587D+00 Coeff: -0.195D-01 0.231D+00 0.202D+00 0.587D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.13D-08 MaxDP=5.58D-06 DE=-1.63D-08 OVMax= 5.15D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 4.02D-08 CP: 1.00D+00 1.08D+00 4.58D-01 6.68D-01 E= -2771.99778966099 Delta-E= -0.000000000829 Rises=F Damp=F DIIS: error= 3.66D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99778966099 IErMin= 5 ErrMin= 3.66D-07 ErrMax= 3.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 9.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-02 0.736D-01 0.865D-01 0.374D+00 0.473D+00 Coeff: -0.679D-02 0.736D-01 0.865D-01 0.374D+00 0.473D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=1.58D-06 DE=-8.29D-10 OVMax= 1.99D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.08D+00 4.74D-01 7.59D-01 6.08D-01 E= -2771.99778966121 Delta-E= -0.000000000222 Rises=F Damp=F DIIS: error= 4.96D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99778966121 IErMin= 6 ErrMin= 4.96D-08 ErrMax= 4.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-12 BMatP= 1.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-03 0.362D-02 0.148D-01 0.102D+00 0.210D+00 0.671D+00 Coeff: -0.684D-03 0.362D-02 0.148D-01 0.102D+00 0.210D+00 0.671D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.19D-09 MaxDP=4.14D-07 DE=-2.22D-10 OVMax= 5.69D-07 SCF Done: E(RB3LYP) = -2771.99778966 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0072 KE= 2.752222416965D+03 PE=-1.846826566473D+04 EE= 6.949349225170D+03 Leave Link 502 at Fri Oct 17 02:55:51 2014, MaxMem= 1048576000 cpu: 798.7 (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 Fri Oct 17 02:55:51 2014, MaxMem= 1048576000 cpu: 3.5 (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 Fri Oct 17 02:55:51 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Fri Oct 17 02:56:46 2014, MaxMem= 1048576000 cpu: 439.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.31529388D-01 3.98100927D-01 6.97470421D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004304 0.000004085 0.000002618 2 6 0.000007994 -0.000003307 -0.000013263 3 6 -0.000000074 -0.000005221 -0.000000471 4 6 0.000003181 -0.000001181 -0.000003215 5 6 -0.000001152 -0.000000403 0.000000631 6 1 0.000001016 0.000001216 -0.000004697 7 1 -0.000000820 -0.000002654 0.000001637 8 1 -0.000001705 -0.000001839 -0.000002535 9 1 0.000002677 0.000000445 0.000000282 10 8 -0.000005495 -0.000004817 0.000004080 11 8 -0.000004080 0.000002181 -0.000003593 12 8 -0.000002134 0.000002328 0.000000509 13 1 0.000004364 0.000000611 -0.000003773 14 8 0.000000636 -0.000000457 -0.000002687 15 1 -0.000000668 -0.000000194 -0.000000988 16 6 -0.000005639 -0.000006300 -0.000004741 17 8 0.000000287 0.000007309 -0.000000208 18 8 -0.000001599 -0.000003785 0.000004697 19 6 -0.000003493 -0.000012206 -0.000006290 20 1 -0.000001830 -0.000000192 -0.000001430 21 1 -0.000002125 -0.000000675 -0.000004313 22 1 -0.000000112 -0.000003732 -0.000003081 23 6 0.000004887 0.000003575 -0.000001715 24 6 -0.000009583 -0.000006071 -0.000001192 25 6 0.000008773 0.000006784 -0.000006702 26 6 -0.000001196 -0.000001593 -0.000007921 27 6 -0.000006314 -0.000003687 0.000001346 28 1 0.000001469 0.000002595 0.000001195 29 1 0.000000592 0.000000824 -0.000000729 30 1 0.000001017 0.000001326 -0.000000074 31 1 0.000001970 0.000002839 -0.000001972 32 1 0.000000337 -0.000000386 -0.000002205 33 8 -0.000000929 0.000002827 -0.000001859 34 8 0.000006199 0.000003108 0.000006315 35 8 -0.000006662 -0.000003545 0.000003273 36 1 0.000002567 0.000001733 0.000001180 37 8 -0.000002228 0.000004346 -0.000004104 38 1 -0.000001377 -0.000000828 0.000000181 39 6 0.000008906 -0.000008234 -0.000009718 40 8 -0.000002204 0.000006416 -0.000005649 41 8 -0.000000545 0.000004573 0.000008154 42 6 0.000002070 -0.000006723 -0.000001537 43 1 -0.000000249 0.000000766 0.000004454 44 1 0.000000630 0.000005205 0.000001696 45 1 0.000000751 0.000000840 0.000001452 46 6 0.000001609 -0.000005986 -0.000002887 47 6 0.000003378 -0.000005942 0.000004198 48 6 0.000001059 -0.000001038 -0.000001826 49 6 0.000003628 -0.000001535 0.000003438 50 6 0.000000528 0.000005214 0.000003355 51 1 -0.000003220 -0.000004332 0.000007298 52 1 -0.000000271 0.000000481 0.000000510 53 1 -0.000000060 0.000000289 0.000002755 54 1 0.000002248 0.000001460 0.000000811 55 1 -0.000002519 -0.000001780 0.000002352 56 8 0.000000971 0.000007090 0.000004365 57 8 -0.000005687 0.000000040 0.000001734 58 1 -0.000000530 0.000000498 0.000004410 59 8 -0.000000999 0.000003531 0.000002861 60 1 -0.000001485 -0.000001954 0.000001540 61 8 -0.000000735 0.000003951 0.000000387 62 1 0.000000858 -0.000000076 -0.000000607 63 6 -0.000002033 -0.000005716 0.000017379 64 8 -0.000011557 0.000005127 -0.000000157 65 8 -0.000000083 -0.000003400 -0.000001423 66 6 0.000007818 0.000002237 -0.000003481 67 1 -0.000002203 0.000001192 0.000003905 68 1 0.000003175 0.000005386 0.000005235 69 1 -0.000001688 0.000003230 -0.000000811 70 19 0.000005384 0.000004130 0.000001619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017379 RMS 0.000004046 Leave Link 716 at Fri Oct 17 02:56:47 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 0.000026136 RMS 0.000003199 Search for a local minimum. Step number 47 out of a maximum of 420 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31988D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= -2.81D-08 DEPred=-2.10D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 2.94D-03 DXMaxT set to 9.04D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 -1 0 0 1 ITU= 0 1 0 0 -1 1 0 Eigenvalues --- 0.00034 0.00138 0.00214 0.00298 0.00352 Eigenvalues --- 0.00445 0.00543 0.00656 0.00691 0.00785 Eigenvalues --- 0.00900 0.00920 0.01093 0.01348 0.01356 Eigenvalues --- 0.01415 0.01495 0.01500 0.01573 0.01616 Eigenvalues --- 0.01651 0.01718 0.01747 0.01894 0.01946 Eigenvalues --- 0.02024 0.02108 0.02193 0.02279 0.02497 Eigenvalues --- 0.02512 0.02652 0.02894 0.02990 0.03201 Eigenvalues --- 0.03379 0.03508 0.03701 0.03734 0.03830 Eigenvalues --- 0.03968 0.04062 0.04267 0.04462 0.04607 Eigenvalues --- 0.04665 0.04787 0.04901 0.04978 0.05023 Eigenvalues --- 0.05128 0.05201 0.05282 0.05347 0.05395 Eigenvalues --- 0.05617 0.05730 0.05815 0.05874 0.06275 Eigenvalues --- 0.06449 0.06491 0.06710 0.06783 0.06972 Eigenvalues --- 0.07040 0.07143 0.07238 0.07451 0.07545 Eigenvalues --- 0.07561 0.07841 0.07944 0.08226 0.08736 Eigenvalues --- 0.08883 0.09096 0.09301 0.09655 0.09925 Eigenvalues --- 0.10150 0.10287 0.10305 0.10812 0.10847 Eigenvalues --- 0.11027 0.11246 0.11866 0.12295 0.12851 Eigenvalues --- 0.13504 0.13656 0.14549 0.15253 0.15664 Eigenvalues --- 0.15807 0.15918 0.15982 0.15997 0.16001 Eigenvalues --- 0.16009 0.16026 0.16040 0.16102 0.16143 Eigenvalues --- 0.16283 0.16369 0.16489 0.16669 0.17260 Eigenvalues --- 0.18046 0.18441 0.18598 0.18722 0.19091 Eigenvalues --- 0.19180 0.19339 0.19700 0.20025 0.20723 Eigenvalues --- 0.21108 0.21748 0.22581 0.22961 0.23339 Eigenvalues --- 0.24070 0.24577 0.24969 0.25134 0.25582 Eigenvalues --- 0.25930 0.26551 0.26789 0.26902 0.27071 Eigenvalues --- 0.27220 0.27837 0.28010 0.29465 0.30533 Eigenvalues --- 0.30863 0.31381 0.31403 0.31506 0.31661 Eigenvalues --- 0.31765 0.31786 0.31819 0.31828 0.31861 Eigenvalues --- 0.31870 0.32040 0.32067 0.32342 0.32931 Eigenvalues --- 0.33669 0.33843 0.33976 0.34010 0.34051 Eigenvalues --- 0.34074 0.34207 0.34289 0.34395 0.34481 Eigenvalues --- 0.34495 0.36139 0.37109 0.38099 0.38831 Eigenvalues --- 0.39661 0.40122 0.40787 0.41685 0.41815 Eigenvalues --- 0.42132 0.42847 0.43576 0.43628 0.43792 Eigenvalues --- 0.44492 0.44635 0.45210 0.45322 0.45579 Eigenvalues --- 0.45766 0.47158 0.47452 0.50221 0.54460 Eigenvalues --- 0.55755 0.56383 0.57177 0.57607 0.57712 Eigenvalues --- 0.57830 0.58022 0.58234 0.60583 0.65203 Eigenvalues --- 0.80553 0.98088 0.99718 2.21975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-6.00592018D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.00D-07 SmlDif= 1.00D-05 RMS Error= 0.7575042471D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.21899 0.18620 -0.64169 0.17363 0.06287 Iteration 1 RMS(Cart)= 0.00027381 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 1.78D-03 DCOld= 1.00D+10 DXMaxT= 9.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52881 0.00000 0.00000 0.00000 0.00000 2.52881 R2 2.60881 0.00000 -0.00001 0.00001 0.00000 2.60880 R3 2.85055 0.00000 0.00000 0.00000 -0.00001 2.85054 R4 2.90761 0.00000 0.00000 -0.00001 -0.00001 2.90760 R5 2.06173 0.00000 -0.00001 0.00000 -0.00001 2.06172 R6 2.69655 0.00001 0.00001 0.00001 0.00002 2.69657 R7 2.69825 0.00000 -0.00001 0.00000 -0.00001 2.69824 R8 2.91108 0.00000 0.00000 0.00000 0.00000 2.91108 R9 2.07726 0.00000 0.00000 0.00000 -0.00001 2.07725 R10 2.66135 0.00000 -0.00001 0.00000 -0.00001 2.66134 R11 2.85483 0.00000 0.00001 0.00000 0.00001 2.85485 R12 2.07530 0.00000 -0.00001 0.00000 -0.00001 2.07530 R13 2.67480 0.00000 -0.00001 0.00000 -0.00001 2.67479 R14 2.05311 0.00000 0.00000 0.00000 0.00000 2.05311 R15 2.72325 0.00000 0.00000 0.00000 0.00000 2.72325 R16 1.84256 0.00000 0.00001 0.00000 0.00001 1.84257 R17 1.83575 0.00000 0.00000 0.00000 0.00000 1.83575 R18 2.50263 0.00000 0.00000 0.00000 0.00000 2.50263 R19 2.31037 0.00000 0.00000 0.00000 0.00000 2.31037 R20 2.73590 0.00000 0.00002 0.00000 0.00002 2.73592 R21 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R22 2.06176 0.00000 -0.00001 0.00000 -0.00001 2.06176 R23 2.05803 0.00000 0.00000 0.00000 0.00000 2.05803 R24 2.89380 0.00001 0.00000 0.00000 0.00000 2.89380 R25 2.07335 0.00000 0.00000 0.00000 0.00000 2.07335 R26 2.70814 0.00000 -0.00003 0.00001 -0.00002 2.70812 R27 2.88525 0.00000 0.00000 -0.00001 -0.00001 2.88524 R28 2.89356 0.00000 0.00001 0.00000 0.00000 2.89356 R29 2.07956 0.00000 -0.00001 0.00000 -0.00001 2.07956 R30 2.71905 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-2.62029 0.00000 -0.00005 0.00004 -0.00001 -2.62029 D130 -1.05602 0.00000 0.00002 0.00015 0.00017 -1.05586 D131 -0.85357 0.00000 -0.00003 0.00014 0.00011 -0.85346 D132 -0.59104 0.00000 -0.00005 0.00031 0.00027 -0.59077 D133 0.97322 0.00000 0.00002 0.00042 0.00044 0.97366 D134 1.17568 0.00000 -0.00003 0.00042 0.00039 1.17606 D135 1.71324 0.00000 -0.00005 0.00003 -0.00002 1.71321 D136 -3.00568 0.00000 0.00001 0.00014 0.00015 -3.00554 D137 -2.80323 0.00000 -0.00003 0.00013 0.00010 -2.80313 D138 3.08746 0.00000 -0.00002 0.00000 -0.00002 3.08744 D139 1.02723 0.00000 -0.00002 0.00000 -0.00002 1.02721 D140 -1.06743 0.00000 0.00000 0.00001 0.00001 -1.06742 D141 1.00013 0.00000 0.00000 0.00000 0.00000 1.00013 D142 -1.06010 0.00000 0.00000 0.00000 0.00000 -1.06011 D143 3.12842 0.00000 0.00002 0.00001 0.00002 3.12845 D144 -1.07090 0.00000 0.00000 0.00002 0.00002 -1.07088 D145 -3.13113 0.00000 0.00000 0.00001 0.00001 -3.13111 D146 1.05740 0.00000 0.00002 0.00002 0.00004 1.05744 D147 1.11576 0.00000 0.00000 -0.00002 -0.00002 1.11574 D148 -0.95878 0.00000 0.00002 -0.00002 0.00000 -0.95878 D149 -3.05088 0.00000 0.00001 -0.00002 -0.00001 -3.05090 D150 -1.58852 0.00000 -0.00006 -0.00009 -0.00015 -1.58867 D151 1.50264 0.00000 -0.00013 -0.00005 -0.00018 1.50245 D152 0.78823 0.00000 -0.00004 -0.00004 -0.00008 0.78815 D153 0.51135 0.00000 -0.00006 -0.00009 -0.00015 0.51121 D154 -2.68067 0.00000 -0.00013 -0.00005 -0.00018 -2.68085 D155 2.88811 0.00000 -0.00004 -0.00003 -0.00007 2.88803 D156 2.58955 0.00000 -0.00006 -0.00009 -0.00015 2.58940 D157 -0.60248 0.00000 -0.00013 -0.00006 -0.00018 -0.60266 D158 -1.31688 0.00000 -0.00004 -0.00004 -0.00008 -1.31696 D159 2.93718 0.00000 -0.00002 0.00001 -0.00001 2.93717 D160 0.83923 0.00000 -0.00002 0.00002 0.00000 0.83922 D161 -1.31479 0.00000 -0.00002 0.00002 0.00000 -1.31480 D162 0.92499 0.00000 -0.00003 0.00002 -0.00001 0.92498 D163 -1.17297 0.00000 -0.00003 0.00003 0.00000 -1.17297 D164 2.95620 0.00000 -0.00003 0.00003 0.00000 2.95619 D165 -1.19120 0.00000 -0.00002 0.00002 0.00000 -1.19120 D166 2.99403 0.00000 -0.00002 0.00003 0.00001 2.99403 D167 0.84001 0.00000 -0.00002 0.00003 0.00001 0.84001 D168 -1.02707 0.00000 0.00001 0.00002 0.00003 -1.02704 D169 -3.11091 0.00000 -0.00001 0.00003 0.00002 -3.11089 D170 1.09507 0.00000 0.00000 0.00002 0.00002 1.09510 D171 -0.67153 0.00000 -0.00002 -0.00002 -0.00004 -0.67158 D172 1.48107 0.00000 -0.00001 -0.00002 -0.00003 1.48104 D173 -2.80099 0.00000 -0.00002 -0.00002 -0.00004 -2.80103 D174 -0.94406 0.00000 0.00003 -0.00004 -0.00001 -0.94408 D175 1.11205 0.00000 0.00004 -0.00004 -0.00001 1.11204 D176 -3.07215 0.00000 0.00004 -0.00004 -0.00001 -3.07216 D177 1.16268 0.00000 0.00002 -0.00005 -0.00003 1.16266 D178 -3.06439 0.00000 0.00003 -0.00005 -0.00002 -3.06441 D179 -0.96541 0.00000 0.00003 -0.00005 -0.00002 -0.96543 D180 -3.02975 0.00000 0.00003 -0.00005 -0.00002 -3.02977 D181 -0.97364 0.00000 0.00004 -0.00005 -0.00001 -0.97365 D182 1.12535 0.00000 0.00004 -0.00005 -0.00001 1.12534 D183 1.47047 0.00000 0.00012 0.00002 0.00013 1.47060 D184 -2.72957 0.00000 0.00012 0.00002 0.00013 -2.72943 D185 -0.66724 0.00000 0.00012 0.00002 0.00014 -0.66709 D186 -1.05609 0.00000 -0.00002 0.00003 0.00001 -1.05608 D187 0.99028 0.00000 -0.00001 0.00003 0.00002 0.99030 D188 3.09163 0.00000 -0.00002 0.00002 0.00000 3.09163 D189 -3.11516 0.00000 -0.00003 0.00004 0.00001 -3.11515 D190 -1.06879 0.00000 -0.00002 0.00004 0.00002 -1.06877 D191 1.03257 0.00000 -0.00002 0.00002 0.00000 1.03257 D192 1.08278 0.00000 -0.00002 0.00004 0.00002 1.08280 D193 3.12915 0.00000 -0.00001 0.00004 0.00003 3.12917 D194 -1.05268 0.00000 -0.00002 0.00002 0.00001 -1.05268 D195 -0.90496 0.00000 0.00002 -0.00003 -0.00001 -0.90497 D196 -3.03908 0.00000 0.00002 -0.00003 -0.00001 -3.03909 D197 1.17815 0.00000 0.00002 -0.00003 -0.00001 1.17814 D198 -0.17547 0.00000 -0.00013 0.00009 -0.00004 -0.17551 D199 3.01458 0.00000 -0.00007 0.00006 -0.00001 3.01457 D200 -2.68839 0.00000 -0.00016 0.00008 -0.00008 -2.68847 D201 -1.67423 0.00000 0.00005 0.00004 0.00008 -1.67414 D202 -1.99269 0.00000 0.00005 0.00005 0.00010 -1.99259 D203 -2.30088 0.00000 0.00006 0.00008 0.00014 -2.30074 D204 0.79166 0.00000 0.00008 0.00008 0.00016 0.79183 D205 0.47320 0.00000 0.00009 0.00009 0.00018 0.47338 D206 0.16501 0.00000 0.00010 0.00012 0.00022 0.16523 D207 1.11149 0.00000 0.00013 0.00009 0.00022 1.11170 D208 -3.10897 0.00000 0.00012 0.00009 0.00021 -3.10876 D209 -1.04935 0.00000 0.00012 0.00007 0.00020 -1.04915 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001776 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-1.202803D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3382 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3805 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5084 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5386 -DE/DX = 0.0 ! ! R5 R(2,9) 1.091 -DE/DX = 0.0 ! ! R6 R(2,10) 1.427 -DE/DX = 0.0 ! ! R7 R(2,11) 1.4279 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5405 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0992 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4083 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5107 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0982 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4154 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0865 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4411 -DE/DX = 0.0 ! ! R16 R(12,13) 0.975 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9714 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3243 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2226 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4478 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.091 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0891 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5313 -DE/DX = 0.0 ! ! R25 R(23,28) 1.0972 -DE/DX = 0.0 ! ! R26 R(23,33) 1.4331 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5268 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5312 -DE/DX = 0.0 ! ! R29 R(24,32) 1.1005 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4389 -DE/DX = 0.0 ! ! R31 R(24,34) 1.3991 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5489 -DE/DX = 0.0 ! ! R33 R(25,29) 1.0957 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4177 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5655 -DE/DX = 0.0 ! ! R36 R(26,30) 1.0926 -DE/DX = 0.0 ! ! R37 R(26,37) 1.4158 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0907 -DE/DX = 0.0 ! ! R39 R(34,50) 1.4301 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9795 -DE/DX = 0.0 ! ! R41 R(37,38) 0.972 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3402 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2152 -DE/DX = 0.0 ! ! R44 R(39,70) 3.7436 -DE/DX = 0.0 ! ! R45 R(40,42) 1.4534 -DE/DX = 0.0 ! ! R46 R(40,70) 3.0954 -DE/DX = 0.0 ! ! R47 R(42,43) 1.0892 -DE/DX = 0.0 ! ! R48 R(42,44) 1.091 -DE/DX = 0.0 ! ! R49 R(42,45) 1.0926 -DE/DX = 0.0 ! ! R50 R(42,70) 4.0098 -DE/DX = 0.0 ! ! R51 R(46,50) 1.5547 -DE/DX = 0.0 ! ! R52 R(46,51) 1.094 -DE/DX = 0.0 ! ! R53 R(46,56) 1.4187 -DE/DX = 0.0 ! ! R54 R(46,63) 1.5281 -DE/DX = 0.0 ! ! R55 R(47,48) 1.5448 -DE/DX = 0.0 ! ! R56 R(47,55) 1.098 -DE/DX = 0.0 ! ! R57 R(47,56) 1.4096 -DE/DX = 0.0 ! ! R58 R(47,57) 1.4082 -DE/DX = 0.0 ! ! R59 R(48,49) 1.5283 -DE/DX = 0.0 ! ! R60 R(48,52) 1.0952 -DE/DX = 0.0 ! ! R61 R(48,59) 1.4327 -DE/DX = 0.0 ! ! R62 R(49,50) 1.5333 -DE/DX = 0.0 ! ! R63 R(49,53) 1.0993 -DE/DX = 0.0 ! ! R64 R(49,61) 1.4232 -DE/DX = 0.0 ! ! R65 R(50,54) 1.093 -DE/DX = 0.0 ! ! R66 R(57,58) 0.9747 -DE/DX = 0.0 ! ! R67 R(59,60) 0.9705 -DE/DX = 0.0 ! ! R68 R(61,62) 0.9728 -DE/DX = 0.0 ! ! R69 R(63,64) 1.342 -DE/DX = 0.0 ! ! R70 R(63,65) 1.2139 -DE/DX = 0.0 ! ! R71 R(63,70) 3.5031 -DE/DX = 0.0 ! ! R72 R(64,66) 1.4413 -DE/DX = 0.0 ! ! R73 R(65,70) 2.5867 -DE/DX = 0.0 ! ! R74 R(66,67) 1.0939 -DE/DX = 0.0 ! ! R75 R(66,68) 1.0899 -DE/DX = 0.0 ! ! R76 R(66,69) 1.0934 -DE/DX = 0.0 ! ! A1 A(5,1,10) 124.4655 -DE/DX = 0.0 ! ! A2 A(5,1,16) 122.9277 -DE/DX = 0.0 ! ! A3 A(10,1,16) 112.1765 -DE/DX = 0.0 ! ! A4 A(3,2,9) 110.8533 -DE/DX = 0.0 ! ! A5 A(3,2,10) 111.3633 -DE/DX = 0.0 ! ! A6 A(3,2,11) 112.9971 -DE/DX = 0.0 ! ! A7 A(9,2,10) 106.1273 -DE/DX = 0.0 ! ! A8 A(9,2,11) 110.5419 -DE/DX = 0.0 ! ! A9 A(10,2,11) 104.5785 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.2485 -DE/DX = 0.0 ! ! A11 A(2,3,6) 105.7042 -DE/DX = 0.0 ! ! A12 A(2,3,12) 110.5652 -DE/DX = 0.0 ! ! A13 A(4,3,6) 108.1857 -DE/DX = 0.0 ! ! A14 A(4,3,12) 114.2552 -DE/DX = 0.0 ! ! A15 A(6,3,12) 106.3722 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.6768 -DE/DX = 0.0 ! ! A17 A(3,4,7) 107.8227 -DE/DX = 0.0 ! ! A18 A(3,4,14) 113.5002 -DE/DX = 0.0 ! ! A19 A(5,4,7) 107.7368 -DE/DX = 0.0 ! ! A20 A(5,4,14) 113.0357 -DE/DX = 0.0 ! ! A21 A(7,4,14) 103.5313 -DE/DX = 0.0 ! ! A22 A(1,5,4) 122.6493 -DE/DX = 0.0 ! ! A23 A(1,5,8) 119.4792 -DE/DX = 0.0 ! ! A24 A(4,5,8) 117.7853 -DE/DX = 0.0 ! ! A25 A(1,10,2) 113.6995 -DE/DX = 0.0 ! ! A26 A(2,11,27) 118.4703 -DE/DX = 0.0 ! ! A27 A(3,12,13) 109.7452 -DE/DX = 0.0 ! ! A28 A(4,14,15) 108.6697 -DE/DX = 0.0 ! ! A29 A(1,16,17) 120.489 -DE/DX = 0.0 ! ! A30 A(1,16,18) 119.2474 -DE/DX = 0.0 ! ! A31 A(17,16,18) 120.2212 -DE/DX = 0.0 ! ! A32 A(16,17,19) 121.4583 -DE/DX = 0.0 ! ! A33 A(17,19,20) 110.7735 -DE/DX = 0.0 ! ! A34 A(17,19,21) 109.9531 -DE/DX = 0.0 ! ! A35 A(17,19,22) 105.0323 -DE/DX = 0.0 ! ! A36 A(20,19,21) 110.4719 -DE/DX = 0.0 ! ! A37 A(20,19,22) 109.9986 -DE/DX = 0.0 ! ! A38 A(21,19,22) 110.4884 -DE/DX = 0.0 ! ! A39 A(27,23,28) 108.8245 -DE/DX = 0.0 ! ! A40 A(27,23,33) 110.6163 -DE/DX = 0.0 ! ! A41 A(27,23,39) 110.1775 -DE/DX = 0.0 ! ! A42 A(28,23,33) 110.0806 -DE/DX = 0.0 ! ! A43 A(28,23,39) 107.5081 -DE/DX = 0.0 ! ! A44 A(33,23,39) 109.577 -DE/DX = 0.0 ! ! A45 A(25,24,32) 107.4068 -DE/DX = 0.0 ! ! A46 A(25,24,33) 111.7734 -DE/DX = 0.0 ! ! A47 A(25,24,34) 117.3613 -DE/DX = 0.0 ! ! A48 A(32,24,33) 108.5544 -DE/DX = 0.0 ! ! A49 A(32,24,34) 102.7717 -DE/DX = 0.0 ! ! A50 A(33,24,34) 108.3198 -DE/DX = 0.0 ! ! A51 A(24,25,26) 108.7937 -DE/DX = 0.0 ! ! A52 A(24,25,29) 108.0411 -DE/DX = 0.0 ! ! A53 A(24,25,35) 112.1064 -DE/DX = 0.0 ! ! A54 A(26,25,29) 107.6334 -DE/DX = 0.0 ! ! A55 A(26,25,35) 108.6413 -DE/DX = 0.0 ! ! A56 A(29,25,35) 111.4964 -DE/DX = 0.0 ! ! A57 A(25,26,27) 111.8958 -DE/DX = 0.0 ! ! A58 A(25,26,30) 106.1909 -DE/DX = 0.0 ! ! A59 A(25,26,37) 111.7014 -DE/DX = 0.0 ! ! A60 A(27,26,30) 108.8312 -DE/DX = 0.0 ! ! A61 A(27,26,37) 111.3396 -DE/DX = 0.0 ! ! A62 A(30,26,37) 106.5636 -DE/DX = 0.0 ! ! A63 A(11,27,23) 103.96 -DE/DX = 0.0 ! ! A64 A(11,27,26) 111.4203 -DE/DX = 0.0 ! ! A65 A(11,27,31) 109.7771 -DE/DX = 0.0 ! ! A66 A(23,27,26) 110.0714 -DE/DX = 0.0 ! ! A67 A(23,27,31) 110.206 -DE/DX = 0.0 ! ! A68 A(26,27,31) 111.1789 -DE/DX = 0.0 ! ! A69 A(23,33,24) 117.1961 -DE/DX = 0.0 ! ! A70 A(24,34,50) 120.1103 -DE/DX = 0.0 ! ! A71 A(25,35,36) 106.8373 -DE/DX = 0.0 ! ! A72 A(26,37,38) 107.9716 -DE/DX = 0.0 ! ! A73 A(23,39,40) 114.0863 -DE/DX = 0.0 ! ! A74 A(23,39,41) 122.1136 -DE/DX = 0.0 ! ! A75 A(23,39,70) 78.1699 -DE/DX = 0.0 ! ! A76 A(40,39,41) 123.7872 -DE/DX = 0.0 ! ! A77 A(41,39,70) 140.6792 -DE/DX = 0.0 ! ! A78 A(39,40,42) 115.7136 -DE/DX = 0.0 ! ! A79 A(40,42,43) 105.007 -DE/DX = 0.0 ! ! A80 A(40,42,44) 109.9437 -DE/DX = 0.0 ! ! A81 A(40,42,45) 110.4154 -DE/DX = 0.0 ! ! A82 A(43,42,44) 110.9951 -DE/DX = 0.0 ! ! A83 A(43,42,45) 111.154 -DE/DX = 0.0 ! ! A84 A(43,42,70) 79.9509 -DE/DX = 0.0 ! ! A85 A(44,42,45) 109.2683 -DE/DX = 0.0 ! ! A86 A(44,42,70) 152.0683 -DE/DX = 0.0 ! ! A87 A(45,42,70) 88.9326 -DE/DX = 0.0 ! ! A88 A(50,46,51) 108.1734 -DE/DX = 0.0 ! ! A89 A(50,46,56) 110.3078 -DE/DX = 0.0 ! ! A90 A(50,46,63) 111.3397 -DE/DX = 0.0 ! ! A91 A(51,46,56) 109.3794 -DE/DX = 0.0 ! ! A92 A(51,46,63) 110.6163 -DE/DX = 0.0 ! ! A93 A(56,46,63) 107.0183 -DE/DX = 0.0 ! ! A94 A(48,47,55) 110.9429 -DE/DX = 0.0 ! ! A95 A(48,47,56) 110.7749 -DE/DX = 0.0 ! ! A96 A(48,47,57) 110.0775 -DE/DX = 0.0 ! ! A97 A(55,47,56) 104.2562 -DE/DX = 0.0 ! ! A98 A(55,47,57) 111.1583 -DE/DX = 0.0 ! ! A99 A(56,47,57) 109.4987 -DE/DX = 0.0 ! ! A100 A(47,48,49) 110.3717 -DE/DX = 0.0 ! ! A101 A(47,48,52) 109.8362 -DE/DX = 0.0 ! ! A102 A(47,48,59) 110.5917 -DE/DX = 0.0 ! ! A103 A(49,48,52) 108.9963 -DE/DX = 0.0 ! ! A104 A(49,48,59) 105.5146 -DE/DX = 0.0 ! ! A105 A(52,48,59) 111.4445 -DE/DX = 0.0 ! ! A106 A(48,49,50) 110.4075 -DE/DX = 0.0 ! ! A107 A(48,49,53) 108.1461 -DE/DX = 0.0 ! ! A108 A(48,49,61) 110.8658 -DE/DX = 0.0 ! ! A109 A(50,49,53) 107.8706 -DE/DX = 0.0 ! ! A110 A(50,49,61) 109.8153 -DE/DX = 0.0 ! ! A111 A(53,49,61) 109.6677 -DE/DX = 0.0 ! ! A112 A(34,50,46) 108.5866 -DE/DX = 0.0 ! ! A113 A(34,50,49) 109.7821 -DE/DX = 0.0 ! ! A114 A(34,50,54) 110.746 -DE/DX = 0.0 ! ! A115 A(46,50,49) 106.2722 -DE/DX = 0.0 ! ! A116 A(46,50,54) 110.9657 -DE/DX = 0.0 ! ! A117 A(49,50,54) 110.3736 -DE/DX = 0.0 ! ! A118 A(46,56,47) 113.4239 -DE/DX = 0.0 ! ! A119 A(47,57,58) 106.566 -DE/DX = 0.0 ! ! A120 A(48,59,60) 109.2906 -DE/DX = 0.0 ! ! A121 A(49,61,62) 107.021 -DE/DX = 0.0 ! ! A122 A(46,63,64) 118.8885 -DE/DX = 0.0 ! ! A123 A(46,63,65) 122.4637 -DE/DX = 0.0 ! ! A124 A(46,63,70) 124.5895 -DE/DX = 0.0 ! ! A125 A(64,63,65) 118.5865 -DE/DX = 0.0 ! ! A126 A(64,63,70) 104.2288 -DE/DX = 0.0 ! ! A127 A(63,64,66) 123.1186 -DE/DX = 0.0 ! ! A128 A(64,66,67) 111.5859 -DE/DX = 0.0 ! ! A129 A(64,66,68) 105.0028 -DE/DX = 0.0 ! ! A130 A(64,66,69) 111.0728 -DE/DX = 0.0 ! ! A131 A(67,66,68) 109.2078 -DE/DX = 0.0 ! ! A132 A(67,66,69) 110.5176 -DE/DX = 0.0 ! ! A133 A(68,66,69) 109.2792 -DE/DX = 0.0 ! ! A134 A(39,70,42) 35.3268 -DE/DX = 0.0 ! ! A135 A(39,70,63) 80.4014 -DE/DX = 0.0 ! ! A136 A(39,70,65) 95.145 -DE/DX = 0.0 ! ! A137 A(40,70,63) 71.3708 -DE/DX = 0.0 ! ! A138 A(40,70,65) 84.3427 -DE/DX = 0.0 ! ! A139 A(42,70,63) 78.4724 -DE/DX = 0.0 ! ! A140 A(42,70,65) 88.3955 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) -2.9359 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) -179.4835 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 168.941 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -7.6066 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) 24.7481 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) -147.8935 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) 127.4773 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) -54.8835 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) -59.7498 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) 117.8894 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 175.5654 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) 58.3601 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) -56.3624 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) 57.6492 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) -59.556 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) -174.2785 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) -59.7137 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) -176.9189 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) 68.3586 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) -51.3205 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -172.0512 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 71.0368 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) -90.9966 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) 33.8937 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 147.7195 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -34.979 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 82.6258 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -163.3079 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 80.706 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -161.6892 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) -47.6229 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -161.0362 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) -43.4314 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 70.6349 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) -87.666 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 38.7474 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) 158.0326 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) 9.2461 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) -174.1509 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -108.4113 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 68.1917 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 137.8265 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -45.5705 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) 60.997 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) -66.1083 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) 177.6076 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 154.0753 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -87.4091 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) 36.1966 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) -7.2063 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) 175.1776 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) -42.3711 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) 80.0183 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) -161.0962 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) -179.0229 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 61.5389 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -61.441 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 59.9253 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -59.5129 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) 177.5073 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -61.3838 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) 179.178 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 56.1982 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 43.8956 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -76.4083 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) 165.5592 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) 133.723 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) -47.5411 -DE/DX = 0.0 ! ! D69 D(27,23,39,70) 95.7533 -DE/DX = 0.0 ! ! D70 D(28,23,39,40) -107.827 -DE/DX = 0.0 ! ! D71 D(28,23,39,41) 70.909 -DE/DX = 0.0 ! ! D72 D(28,23,39,70) -145.7967 -DE/DX = 0.0 ! ! D73 D(33,23,39,40) 11.7962 -DE/DX = 0.0 ! ! D74 D(33,23,39,41) -169.4678 -DE/DX = 0.0 ! ! D75 D(33,23,39,70) -26.1735 -DE/DX = 0.0 ! ! D76 D(32,24,25,26) 58.4392 -DE/DX = 0.0 ! ! D77 D(32,24,25,29) -58.1361 -DE/DX = 0.0 ! ! D78 D(32,24,25,35) 178.6155 -DE/DX = 0.0 ! ! D79 D(33,24,25,26) -60.5289 -DE/DX = 0.0 ! ! D80 D(33,24,25,29) -177.1041 -DE/DX = 0.0 ! ! D81 D(33,24,25,35) 59.6474 -DE/DX = 0.0 ! ! D82 D(34,24,25,26) 173.4696 -DE/DX = 0.0 ! ! D83 D(34,24,25,29) 56.8944 -DE/DX = 0.0 ! ! D84 D(34,24,25,35) -66.3541 -DE/DX = 0.0 ! ! D85 D(25,24,33,23) 16.5262 -DE/DX = 0.0 ! ! D86 D(32,24,33,23) -101.7594 -DE/DX = 0.0 ! ! D87 D(34,24,33,23) 147.3385 -DE/DX = 0.0 ! ! D88 D(25,24,34,50) 70.4369 -DE/DX = 0.0 ! ! D89 D(32,24,34,50) -172.0026 -DE/DX = 0.0 ! ! D90 D(33,24,34,50) -57.2469 -DE/DX = 0.0 ! ! D91 D(24,25,26,27) 41.7405 -DE/DX = 0.0 ! ! D92 D(24,25,26,30) 160.3566 -DE/DX = 0.0 ! ! D93 D(24,25,26,37) -83.8548 -DE/DX = 0.0 ! ! D94 D(29,25,26,27) 158.5765 -DE/DX = 0.0 ! ! D95 D(29,25,26,30) -82.8074 -DE/DX = 0.0 ! ! D96 D(29,25,26,37) 32.9813 -DE/DX = 0.0 ! ! D97 D(35,25,26,27) -80.5579 -DE/DX = 0.0 ! ! D98 D(35,25,26,30) 38.0582 -DE/DX = 0.0 ! ! D99 D(35,25,26,37) 153.8469 -DE/DX = 0.0 ! ! D100 D(24,25,35,36) 86.9556 -DE/DX = 0.0 ! ! D101 D(26,25,35,36) -152.7795 -DE/DX = 0.0 ! ! D102 D(29,25,35,36) -34.3253 -DE/DX = 0.0 ! ! D103 D(25,26,27,11) -100.1089 -DE/DX = 0.0 ! ! D104 D(25,26,27,23) 14.6779 -DE/DX = 0.0 ! ! D105 D(25,26,27,31) 137.0852 -DE/DX = 0.0 ! ! D106 D(30,26,27,11) 142.8534 -DE/DX = 0.0 ! ! D107 D(30,26,27,23) -102.3598 -DE/DX = 0.0 ! ! D108 D(30,26,27,31) 20.0475 -DE/DX = 0.0 ! ! D109 D(37,26,27,11) 25.685 -DE/DX = 0.0 ! ! D110 D(37,26,27,23) 140.4717 -DE/DX = 0.0 ! ! D111 D(37,26,27,31) -97.121 -DE/DX = 0.0 ! ! D112 D(25,26,37,38) 80.0954 -DE/DX = 0.0 ! ! D113 D(27,26,37,38) -45.8059 -DE/DX = 0.0 ! ! D114 D(30,26,37,38) -164.3438 -DE/DX = 0.0 ! ! D115 D(24,34,50,46) 127.2812 -DE/DX = 0.0 ! ! D116 D(24,34,50,49) -116.9267 -DE/DX = 0.0 ! ! D117 D(24,34,50,54) 5.2048 -DE/DX = 0.0 ! ! D118 D(23,39,40,42) 172.7873 -DE/DX = 0.0 ! ! D119 D(41,39,40,42) -5.9245 -DE/DX = 0.0 ! ! D120 D(23,39,70,42) 156.8811 -DE/DX = 0.0 ! ! D121 D(23,39,70,63) 73.306 -DE/DX = 0.0 ! ! D122 D(23,39,70,65) 76.9982 -DE/DX = 0.0 ! ! D123 D(41,39,70,42) -76.1473 -DE/DX = 0.0 ! ! D124 D(41,39,70,63) -159.7225 -DE/DX = 0.0 ! ! D125 D(41,39,70,65) -156.0302 -DE/DX = 0.0 ! ! D126 D(39,40,42,43) -171.9091 -DE/DX = 0.0 ! ! D127 D(39,40,42,44) -52.445 -DE/DX = 0.0 ! ! D128 D(39,40,42,45) 68.1941 -DE/DX = 0.0 ! ! D129 D(43,42,70,39) -150.1314 -DE/DX = 0.0 ! ! D130 D(43,42,70,63) -60.5058 -DE/DX = 0.0 ! ! D131 D(43,42,70,65) -48.9061 -DE/DX = 0.0 ! ! D132 D(44,42,70,39) -33.8641 -DE/DX = 0.0 ! ! D133 D(44,42,70,63) 55.7615 -DE/DX = 0.0 ! ! D134 D(44,42,70,65) 67.3612 -DE/DX = 0.0 ! ! D135 D(45,42,70,39) 98.1613 -DE/DX = 0.0 ! ! D136 D(45,42,70,63) -172.213 -DE/DX = 0.0 ! ! D137 D(45,42,70,65) -160.6133 -DE/DX = 0.0 ! ! D138 D(51,46,50,34) 176.8983 -DE/DX = 0.0 ! ! D139 D(51,46,50,49) 58.8559 -DE/DX = 0.0 ! ! D140 D(51,46,50,54) -61.1592 -DE/DX = 0.0 ! ! D141 D(56,46,50,34) 57.303 -DE/DX = 0.0 ! ! D142 D(56,46,50,49) -60.7394 -DE/DX = 0.0 ! ! D143 D(56,46,50,54) 179.2455 -DE/DX = 0.0 ! ! D144 D(63,46,50,34) -61.3579 -DE/DX = 0.0 ! ! D145 D(63,46,50,49) -179.4003 -DE/DX = 0.0 ! ! D146 D(63,46,50,54) 60.5846 -DE/DX = 0.0 ! ! D147 D(50,46,56,47) 63.9284 -DE/DX = 0.0 ! ! D148 D(51,46,56,47) -54.9342 -DE/DX = 0.0 ! ! D149 D(63,46,56,47) -174.8028 -DE/DX = 0.0 ! ! D150 D(50,46,63,64) -91.0156 -DE/DX = 0.0 ! ! D151 D(50,46,63,65) 86.0948 -DE/DX = 0.0 ! ! D152 D(50,46,63,70) 45.1624 -DE/DX = 0.0 ! ! D153 D(51,46,63,64) 29.2983 -DE/DX = 0.0 ! ! D154 D(51,46,63,65) -153.5912 -DE/DX = 0.0 ! ! D155 D(51,46,63,70) 165.4763 -DE/DX = 0.0 ! ! D156 D(56,46,63,64) 148.3703 -DE/DX = 0.0 ! ! D157 D(56,46,63,65) -34.5193 -DE/DX = 0.0 ! ! D158 D(56,46,63,70) -75.4517 -DE/DX = 0.0 ! ! D159 D(55,47,48,49) 168.2881 -DE/DX = 0.0 ! ! D160 D(55,47,48,52) 48.0841 -DE/DX = 0.0 ! ! D161 D(55,47,48,59) -75.3322 -DE/DX = 0.0 ! ! D162 D(56,47,48,49) 52.9979 -DE/DX = 0.0 ! ! D163 D(56,47,48,52) -67.2061 -DE/DX = 0.0 ! ! D164 D(56,47,48,59) 169.3776 -DE/DX = 0.0 ! ! D165 D(57,47,48,49) -68.2509 -DE/DX = 0.0 ! ! D166 D(57,47,48,52) 171.5451 -DE/DX = 0.0 ! ! D167 D(57,47,48,59) 48.1289 -DE/DX = 0.0 ! ! D168 D(48,47,56,46) -58.8467 -DE/DX = 0.0 ! ! D169 D(55,47,56,46) -178.2418 -DE/DX = 0.0 ! ! D170 D(57,47,56,46) 62.743 -DE/DX = 0.0 ! ! D171 D(48,47,57,58) -38.4761 -DE/DX = 0.0 ! ! D172 D(55,47,57,58) 84.8592 -DE/DX = 0.0 ! ! D173 D(56,47,57,58) -160.4846 -DE/DX = 0.0 ! ! D174 D(47,48,49,50) -54.0908 -DE/DX = 0.0 ! ! D175 D(47,48,49,53) 63.7159 -DE/DX = 0.0 ! ! D176 D(47,48,49,61) -176.0213 -DE/DX = 0.0 ! ! D177 D(52,48,49,50) 66.6167 -DE/DX = 0.0 ! ! D178 D(52,48,49,53) -175.5766 -DE/DX = 0.0 ! ! D179 D(52,48,49,61) -55.3139 -DE/DX = 0.0 ! ! D180 D(59,48,49,50) -173.5919 -DE/DX = 0.0 ! ! D181 D(59,48,49,53) -55.7852 -DE/DX = 0.0 ! ! D182 D(59,48,49,61) 64.4776 -DE/DX = 0.0 ! ! D183 D(47,48,59,60) 84.2518 -DE/DX = 0.0 ! ! D184 D(49,48,59,60) -156.3928 -DE/DX = 0.0 ! ! D185 D(52,48,59,60) -38.2298 -DE/DX = 0.0 ! ! D186 D(48,49,50,34) -60.5095 -DE/DX = 0.0 ! ! D187 D(48,49,50,46) 56.7388 -DE/DX = 0.0 ! ! D188 D(48,49,50,54) 177.1376 -DE/DX = 0.0 ! ! D189 D(53,49,50,34) -178.4854 -DE/DX = 0.0 ! ! D190 D(53,49,50,46) -61.2371 -DE/DX = 0.0 ! ! D191 D(53,49,50,54) 59.1617 -DE/DX = 0.0 ! ! D192 D(61,49,50,34) 62.0386 -DE/DX = 0.0 ! ! D193 D(61,49,50,46) 179.2869 -DE/DX = 0.0 ! ! D194 D(61,49,50,54) -60.3143 -DE/DX = 0.0 ! ! D195 D(48,49,61,62) -51.8502 -DE/DX = 0.0 ! ! D196 D(50,49,61,62) -174.1265 -DE/DX = 0.0 ! ! D197 D(53,49,61,62) 67.5028 -DE/DX = 0.0 ! ! D198 D(46,63,64,66) -10.0538 -DE/DX = 0.0 ! ! D199 D(65,63,64,66) 172.7226 -DE/DX = 0.0 ! ! D200 D(70,63,64,66) -154.0337 -DE/DX = 0.0 ! ! D201 D(46,63,70,39) -95.9261 -DE/DX = 0.0 ! ! D202 D(46,63,70,40) -114.1729 -DE/DX = 0.0 ! ! D203 D(46,63,70,42) -131.8307 -DE/DX = 0.0 ! ! D204 D(64,63,70,39) 45.359 -DE/DX = 0.0 ! ! D205 D(64,63,70,40) 27.1123 -DE/DX = 0.0 ! ! D206 D(64,63,70,42) 9.4544 -DE/DX = 0.0 ! ! D207 D(63,64,66,67) 63.6836 -DE/DX = 0.0 ! ! D208 D(63,64,66,68) -178.1309 -DE/DX = 0.0 ! ! D209 D(63,64,66,69) -60.1233 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 67 0.803 Angstoms. Leave Link 103 at Fri Oct 17 02:56:47 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 C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.881162 -0.001151 1.553146 2 6 0 -3.442113 -1.363159 -0.311736 3 6 0 -4.506735 -0.593725 -1.112960 4 6 0 -4.569856 0.883943 -0.682166 5 6 0 -4.306239 1.019438 0.799184 6 1 0 -5.467108 -1.065711 -0.861498 7 1 0 -3.774882 1.423419 -1.214175 8 1 0 -4.418562 2.003529 1.245664 9 1 0 -3.456267 -2.424066 -0.565915 10 8 0 -3.692496 -1.288294 1.091080 11 8 0 -2.128344 -0.827181 -0.471433 12 8 0 -4.319987 -0.785799 -2.495571 13 1 0 -3.696460 -0.119700 -2.839420 14 8 0 -5.751985 1.542760 -1.096905 15 1 0 -6.514735 1.095539 -0.694542 16 6 0 -3.385798 0.174571 2.967057 17 8 0 -3.892188 -0.552087 3.951637 18 8 0 -2.479973 0.965191 3.188718 19 6 0 -5.031889 -1.419796 3.741351 20 1 0 -5.786242 -0.926027 3.123717 21 1 0 -4.708953 -2.352508 3.276461 22 1 0 -5.430891 -1.608307 4.737001 23 6 0 -0.335429 -0.201191 -1.842583 24 6 0 0.975771 -0.931478 0.095540 25 6 0 0.969317 -2.251490 -0.680423 26 6 0 -0.492637 -2.606674 -1.048719 27 6 0 -1.296302 -1.350541 -1.525248 28 1 0 0.331112 -0.511584 -2.656929 29 1 0 1.344550 -3.037666 -0.015787 30 1 0 -0.434106 -3.321452 -1.872992 31 1 0 -1.908104 -1.581970 -2.398038 32 1 0 0.346077 -1.070698 0.987228 33 8 0 0.432616 0.148788 -0.684413 34 8 0 2.194309 -0.511521 0.639905 35 8 0 1.730883 -2.172679 -1.873635 36 1 0 2.655950 -2.388100 -1.634526 37 8 0 -1.154010 -3.268908 0.013575 38 1 0 -1.439809 -2.596431 0.654561 39 6 0 -1.115329 1.018723 -2.327057 40 8 0 -0.739024 2.170946 -1.755246 41 8 0 -1.981464 0.936576 -3.175380 42 6 0 -1.341389 3.373981 -2.305006 43 1 0 -0.814326 4.197737 -1.825485 44 1 0 -1.203043 3.398421 -3.386914 45 1 0 -2.409564 3.403594 -2.077362 46 6 0 3.715216 1.341072 0.273605 47 6 0 5.263100 0.446909 1.820985 48 6 0 4.975930 -0.994535 1.345524 49 6 0 4.456792 -0.987129 -0.091887 50 6 0 3.244461 -0.056778 -0.217723 51 1 0 4.554913 1.657702 -0.352087 52 1 0 4.223914 -1.456819 1.993782 53 1 0 5.252201 -0.594431 -0.741145 54 1 0 2.904863 -0.012540 -1.255715 55 1 0 5.435380 0.475620 2.905033 56 8 0 4.136355 1.271316 1.626612 57 8 0 6.361242 0.978236 1.117551 58 1 0 7.002012 0.251304 1.012443 59 8 0 6.183822 -1.764400 1.312785 60 1 0 6.361141 -2.120526 2.198021 61 8 0 4.102324 -2.300685 -0.509614 62 1 0 4.866388 -2.873955 -0.325497 63 6 0 2.581421 2.363625 0.210258 64 8 0 2.426942 3.092049 -0.906224 65 8 0 1.782200 2.507069 1.112579 66 6 0 3.396628 3.114469 -1.972337 67 1 0 3.504292 2.131096 -2.439144 68 1 0 2.995982 3.816483 -2.703401 69 1 0 4.364426 3.477517 -1.615923 70 19 0 -0.690733 1.775823 1.314484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1411975 0.0578368 0.0559889 Leave Link 202 at Fri Oct 17 02:56:47 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 -- -129.86530 -19.32492 -19.31156 -19.30893 -19.30730 Alpha occ. eigenvalues -- -19.29073 -19.28882 -19.27786 -19.27527 -19.27340 Alpha occ. eigenvalues -- -19.26572 -19.26540 -19.26089 -19.25618 -19.25143 Alpha occ. eigenvalues -- -19.24823 -19.24633 -19.24545 -19.24208 -13.30095 Alpha occ. eigenvalues -- -10.64294 -10.64265 -10.64209 -10.44576 -10.44549 Alpha occ. eigenvalues -- -10.43541 -10.40831 -10.40752 -10.38585 -10.37902 Alpha occ. eigenvalues -- -10.37575 -10.36616 -10.36555 -10.36404 -10.35579 Alpha occ. eigenvalues -- -10.35463 -10.35446 -10.35402 -10.34826 -10.34749 Alpha occ. eigenvalues -- -10.34671 -10.34642 -10.34214 -10.30915 -1.46866 Alpha occ. eigenvalues -- -1.23332 -1.22615 -1.21584 -1.21114 -1.19686 Alpha occ. eigenvalues -- -1.17865 -1.15723 -1.15320 -1.14348 -1.13881 Alpha occ. eigenvalues -- -1.13789 -1.13170 -1.13076 -1.12881 -1.12766 Alpha occ. eigenvalues -- -1.11630 -1.11155 -1.10204 -0.92352 -0.91545 Alpha occ. eigenvalues -- -0.90855 -0.88017 -0.87482 -0.87178 -0.84332 Alpha occ. eigenvalues -- -0.84105 -0.83921 -0.83687 -0.83437 -0.83024 Alpha occ. eigenvalues -- -0.79061 -0.78475 -0.77426 -0.76981 -0.75987 Alpha occ. eigenvalues -- -0.74845 -0.71656 -0.70940 -0.69225 -0.68661 Alpha occ. eigenvalues -- -0.67403 -0.66383 -0.66098 -0.65648 -0.65494 Alpha occ. eigenvalues -- -0.65125 -0.64193 -0.64157 -0.62986 -0.62770 Alpha occ. eigenvalues -- -0.61545 -0.61501 -0.61153 -0.60898 -0.60639 Alpha occ. eigenvalues -- -0.60036 -0.59733 -0.59329 -0.58999 -0.58856 Alpha occ. eigenvalues -- -0.58315 -0.58030 -0.57608 -0.57060 -0.56966 Alpha occ. eigenvalues -- -0.56617 -0.55566 -0.55512 -0.54967 -0.54193 Alpha occ. eigenvalues -- -0.53930 -0.53522 -0.53112 -0.52882 -0.52517 Alpha occ. eigenvalues -- -0.51941 -0.51622 -0.51110 -0.50520 -0.50054 Alpha occ. eigenvalues -- -0.49481 -0.48441 -0.48186 -0.47965 -0.47673 Alpha occ. eigenvalues -- -0.47244 -0.46349 -0.46246 -0.45922 -0.45729 Alpha occ. eigenvalues -- -0.44884 -0.44628 -0.44092 -0.43834 -0.43496 Alpha occ. eigenvalues -- -0.43039 -0.42594 -0.42188 -0.41794 -0.41438 Alpha occ. eigenvalues -- -0.41213 -0.41066 -0.40831 -0.40333 -0.40124 Alpha occ. eigenvalues -- -0.39705 -0.39010 -0.38822 -0.38140 -0.37714 Alpha occ. eigenvalues -- -0.36361 -0.35896 -0.34904 -0.34675 Alpha virt. eigenvalues -- -0.14377 -0.12052 -0.11642 -0.10779 -0.09342 Alpha virt. eigenvalues -- -0.08522 -0.07299 -0.06962 -0.05053 -0.04302 Alpha virt. eigenvalues -- -0.03446 -0.02727 -0.02528 -0.01549 -0.01309 Alpha virt. eigenvalues -- -0.00823 -0.00458 -0.00267 0.00415 0.00617 Alpha virt. eigenvalues -- 0.01071 0.01658 0.01892 0.02055 0.02406 Alpha virt. eigenvalues -- 0.02659 0.02996 0.03533 0.03978 0.04433 Alpha virt. eigenvalues -- 0.04729 0.04850 0.05094 0.05436 0.05669 Alpha virt. eigenvalues -- 0.05949 0.06283 0.06651 0.06723 0.06870 Alpha virt. eigenvalues -- 0.07057 0.07485 0.07820 0.08003 0.08174 Alpha virt. eigenvalues -- 0.08541 0.08874 0.09103 0.09447 0.09687 Alpha virt. eigenvalues -- 0.10563 0.10861 0.11331 0.11382 0.11761 Alpha virt. eigenvalues -- 0.11894 0.12504 0.13023 0.13191 0.13558 Alpha virt. eigenvalues -- 0.14334 0.15158 0.15742 0.15966 0.16819 Alpha virt. eigenvalues -- 0.17209 0.17251 0.18163 0.18625 0.18725 Alpha virt. eigenvalues -- 0.19174 0.19916 0.20459 0.20879 0.21183 Alpha virt. eigenvalues -- 0.21744 0.21944 0.23400 0.23477 0.24292 Alpha virt. eigenvalues -- 0.24864 0.25475 0.29257 0.29592 0.30757 Alpha virt. eigenvalues -- 0.31071 0.32125 0.32704 0.36019 0.38682 Alpha virt. eigenvalues -- 0.39547 0.40193 0.40805 0.41160 0.41427 Alpha virt. eigenvalues -- 0.41870 0.42371 0.43310 0.43627 0.43905 Alpha virt. eigenvalues -- 0.44601 0.44856 0.45045 0.45515 0.45640 Alpha virt. eigenvalues -- 0.46061 0.47078 0.47503 0.47846 0.48039 Alpha virt. eigenvalues -- 0.48293 0.48694 0.48835 0.49623 0.49972 Alpha virt. eigenvalues -- 0.50462 0.50895 0.51250 0.51465 0.51658 Alpha virt. eigenvalues -- 0.52633 0.53010 0.53453 0.54380 0.54738 Alpha virt. eigenvalues -- 0.55615 0.56234 0.56910 0.57286 0.57607 Alpha virt. eigenvalues -- 0.57780 0.58474 0.59625 0.60470 0.60965 Alpha virt. eigenvalues -- 0.61536 0.61887 0.62564 0.63743 0.64272 Alpha virt. eigenvalues -- 0.64604 0.66174 0.66733 0.67225 0.67668 Alpha virt. eigenvalues -- 0.68050 0.68216 0.69467 0.70171 0.70437 Alpha virt. eigenvalues -- 0.70982 0.71795 0.72519 0.72922 0.73130 Alpha virt. eigenvalues -- 0.73514 0.73989 0.74363 0.74697 0.74941 Alpha virt. eigenvalues -- 0.75552 0.75864 0.76220 0.76551 0.76776 Alpha virt. eigenvalues -- 0.76958 0.77268 0.77818 0.78162 0.78330 Alpha virt. eigenvalues -- 0.78785 0.79706 0.80207 0.80504 0.81262 Alpha virt. eigenvalues -- 0.81578 0.82037 0.82338 0.82528 0.82819 Alpha virt. eigenvalues -- 0.83251 0.84923 0.85458 0.85897 0.86354 Alpha virt. eigenvalues -- 0.87208 0.87468 0.88223 0.88395 0.88730 Alpha virt. eigenvalues -- 0.89082 0.89880 0.91013 0.91228 0.91882 Alpha virt. eigenvalues -- 0.92508 0.93127 0.93326 0.93940 0.94333 Alpha virt. eigenvalues -- 0.94784 0.94912 0.95584 0.96468 0.96751 Alpha virt. eigenvalues -- 0.97562 0.98611 0.99125 0.99813 1.00197 Alpha virt. eigenvalues -- 1.00689 1.01372 1.01884 1.02834 1.03357 Alpha virt. eigenvalues -- 1.04221 1.04894 1.05201 1.05472 1.06291 Alpha virt. eigenvalues -- 1.06791 1.07430 1.07894 1.08618 1.09022 Alpha virt. eigenvalues -- 1.09874 1.10685 1.11663 1.12323 1.13464 Alpha virt. eigenvalues -- 1.15503 1.15801 1.16015 1.16653 1.17798 Alpha virt. eigenvalues -- 1.18802 1.18996 1.19178 1.20320 1.20969 Alpha virt. eigenvalues -- 1.21712 1.22726 1.23580 1.25106 1.25368 Alpha virt. eigenvalues -- 1.26241 1.27204 1.27397 1.27973 1.28543 Alpha virt. eigenvalues -- 1.29129 1.30808 1.31034 1.32076 1.32430 Alpha virt. eigenvalues -- 1.32913 1.33065 1.34185 1.35140 1.35844 Alpha virt. eigenvalues -- 1.36404 1.37645 1.39109 1.39344 1.39986 Alpha virt. eigenvalues -- 1.40659 1.41141 1.41866 1.43888 1.44182 Alpha virt. eigenvalues -- 1.44850 1.45975 1.46975 1.47353 1.47922 Alpha virt. eigenvalues -- 1.49388 1.50048 1.50990 1.51996 1.52765 Alpha virt. eigenvalues -- 1.53228 1.54140 1.54719 1.55150 1.55515 Alpha virt. eigenvalues -- 1.56170 1.57240 1.57913 1.58695 1.59117 Alpha virt. eigenvalues -- 1.60411 1.60549 1.60858 1.62214 1.62658 Alpha virt. eigenvalues -- 1.63515 1.64252 1.65061 1.65198 1.65713 Alpha virt. eigenvalues -- 1.66121 1.67075 1.68041 1.68759 1.69202 Alpha virt. eigenvalues -- 1.69694 1.69899 1.70317 1.70953 1.71362 Alpha virt. eigenvalues -- 1.72165 1.72473 1.73054 1.73239 1.73682 Alpha virt. eigenvalues -- 1.74134 1.74775 1.75415 1.76163 1.77168 Alpha virt. eigenvalues -- 1.77392 1.77825 1.79011 1.79581 1.79965 Alpha virt. eigenvalues -- 1.80597 1.81305 1.81762 1.82324 1.83063 Alpha virt. eigenvalues -- 1.83779 1.84513 1.84783 1.86019 1.86456 Alpha virt. eigenvalues -- 1.86632 1.87486 1.87812 1.88231 1.89451 Alpha virt. eigenvalues -- 1.89864 1.90532 1.91281 1.91873 1.92422 Alpha virt. eigenvalues -- 1.93298 1.93938 1.94318 1.94994 1.95606 Alpha virt. eigenvalues -- 1.96747 1.97425 1.97655 1.97903 1.98466 Alpha virt. eigenvalues -- 1.99744 1.99818 2.00316 2.00524 2.01468 Alpha virt. eigenvalues -- 2.02572 2.03007 2.03063 2.03721 2.04483 Alpha virt. eigenvalues -- 2.04634 2.05613 2.07064 2.07159 2.07801 Alpha virt. eigenvalues -- 2.08793 2.08950 2.09101 2.10191 2.11900 Alpha virt. eigenvalues -- 2.12251 2.12872 2.13319 2.13575 2.14478 Alpha virt. eigenvalues -- 2.15095 2.15359 2.16575 2.17170 2.17554 Alpha virt. eigenvalues -- 2.18364 2.18879 2.19689 2.20769 2.21124 Alpha virt. eigenvalues -- 2.22106 2.24426 2.25767 2.26601 2.27439 Alpha virt. eigenvalues -- 2.30031 2.30648 2.32078 2.32785 2.33896 Alpha virt. eigenvalues -- 2.34982 2.35656 2.35871 2.37671 2.38721 Alpha virt. eigenvalues -- 2.38967 2.39747 2.40745 2.40986 2.41745 Alpha virt. eigenvalues -- 2.43003 2.43692 2.44104 2.44663 2.45399 Alpha virt. eigenvalues -- 2.47800 2.48415 2.48712 2.48936 2.50272 Alpha virt. eigenvalues -- 2.52014 2.52375 2.52632 2.54874 2.55455 Alpha virt. eigenvalues -- 2.56167 2.56487 2.57400 2.58064 2.58318 Alpha virt. eigenvalues -- 2.60436 2.61060 2.63182 2.63412 2.63539 Alpha virt. eigenvalues -- 2.64579 2.65707 2.68561 2.69021 2.69957 Alpha virt. eigenvalues -- 2.71690 2.72659 2.73509 2.74350 2.78593 Alpha virt. eigenvalues -- 2.79468 2.79841 2.80603 2.80937 2.81243 Alpha virt. eigenvalues -- 2.82757 2.84596 2.86863 2.87676 2.88110 Alpha virt. eigenvalues -- 2.89809 2.91910 2.92692 2.94155 2.94588 Alpha virt. eigenvalues -- 2.95115 2.96216 2.99140 2.99817 3.00941 Alpha virt. eigenvalues -- 3.01587 3.03976 3.07719 3.08580 3.14204 Alpha virt. eigenvalues -- 3.69873 3.70618 3.73457 3.74827 3.83616 Alpha virt. eigenvalues -- 3.84600 3.86037 3.86884 3.89862 3.93503 Alpha virt. eigenvalues -- 3.95505 3.98653 4.00074 4.03562 4.05588 Alpha virt. eigenvalues -- 4.11108 4.13095 4.15774 4.18500 4.18960 Alpha virt. eigenvalues -- 4.19664 4.20764 4.23975 4.25388 4.27808 Alpha virt. eigenvalues -- 4.30144 4.34666 4.35463 4.40699 4.45294 Alpha virt. eigenvalues -- 4.47463 4.50811 4.52397 4.54732 4.58738 Alpha virt. eigenvalues -- 4.60427 4.65483 4.73755 4.81212 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.269716 2 C 0.283954 3 C 0.106620 4 C 0.083046 5 C -0.233586 6 H 0.156686 7 H 0.153987 8 H 0.185026 9 H 0.199811 10 O -0.514951 11 O -0.546468 12 O -0.636966 13 H 0.441782 14 O -0.601417 15 H 0.400796 16 C 0.610779 17 O -0.405351 18 O -0.485017 19 C -0.241811 20 H 0.178492 21 H 0.199986 22 H 0.210048 23 C 0.043632 24 C 0.360291 25 C 0.042444 26 C 0.119347 27 C 0.053132 28 H 0.227994 29 H 0.178168 30 H 0.188892 31 H 0.201762 32 H 0.130878 33 O -0.554046 34 O -0.486483 35 O -0.662363 36 H 0.449545 37 O -0.619194 38 H 0.413164 39 C 0.650425 40 O -0.454037 41 O -0.488954 42 C -0.260135 43 H 0.200272 44 H 0.207582 45 H 0.199374 46 C 0.033141 47 C 0.340808 48 C 0.040483 49 C 0.146830 50 C 0.057739 51 H 0.181087 52 H 0.174677 53 H 0.153954 54 H 0.180393 55 H 0.152109 56 O -0.468140 57 O -0.626035 58 H 0.416867 59 O -0.645514 60 H 0.422569 61 O -0.666120 62 H 0.431022 63 C 0.676499 64 O -0.440900 65 O -0.492172 66 C -0.252061 67 H 0.172870 68 H 0.203536 69 H 0.199981 70 K 0.649527 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.269716 2 C 0.483765 3 C 0.263306 4 C 0.237033 5 C -0.048560 10 O -0.514951 11 O -0.546468 12 O -0.195185 14 O -0.200621 16 C 0.610779 17 O -0.405351 18 O -0.485017 19 C 0.346715 23 C 0.271625 24 C 0.491168 25 C 0.220612 26 C 0.308239 27 C 0.254895 33 O -0.554046 34 O -0.486483 35 O -0.212818 37 O -0.206031 39 C 0.650425 40 O -0.454037 41 O -0.488954 42 C 0.347092 46 C 0.214229 47 C 0.492917 48 C 0.215160 49 C 0.300784 50 C 0.238131 56 O -0.468140 57 O -0.209168 59 O -0.222945 61 O -0.235099 63 C 0.676499 64 O -0.440900 65 O -0.492172 66 C 0.324326 70 K 0.649527 Electronic spatial extent (au): = 20872.8093 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8594 Y= 1.0119 Z= 1.7728 Tot= 2.7611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -135.2955 YY= -207.8433 ZZ= -219.2875 XY= -10.1382 XZ= -21.8729 YZ= -22.6901 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 52.1799 YY= -20.3679 ZZ= -31.8121 XY= -10.1382 XZ= -21.8729 YZ= -22.6901 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 99.6345 YYY= -13.4412 ZZZ= 1.8847 XYY= 45.5811 XXY= -165.0269 XXZ= 190.6099 XZZ= 56.0864 YZZ= -37.9562 YYZ= -37.8449 XYZ= -42.0765 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13198.6392 YYYY= -4072.7001 ZZZZ= -4369.5183 XXXY= -500.6535 XXXZ= -439.0594 YYYX= -324.8626 YYYZ= 45.8886 ZZZX= -184.1498 ZZZY= -40.4490 XXYY= -3208.7657 XXZZ= -2995.4712 YYZZ= -1263.6813 XXYZ= -397.7320 YYXZ= -117.5946 ZZXY= 8.2542 N-N= 5.994696232937D+03 E-N=-1.846826567742D+04 KE= 2.752222416965D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 17 02:56:47 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP29\FOpt\RB3LYP\6-31G(d)\C21H30K1O18(1+)\DMENDIVE\17-Oct- 2014\0\\#P B3LYP/6-31G* # Opt Freq NoSymm\\input0630.dat, no previous checkpoint file, 16/10/2014\\1,1\C,-3.8811618601,-0.0011509859,1.55314 56761\C,-3.442112644,-1.3631590117,-0.3117364692\C,-4.506735442,-0.593 7245182,-1.1129600127\C,-4.5698559263,0.8839433647,-0.6821664913\C,-4. 3062387436,1.0194376186,0.7991844315\H,-5.4671083072,-1.0657107486,-0. 8614976691\H,-3.7748821423,1.4234190188,-1.2141754357\H,-4.4185617784, 2.0035291545,1.2456637449\H,-3.4562672152,-2.4240656946,-0.5659147658\ O,-3.6924955738,-1.2882936498,1.0910799275\O,-2.1283436421,-0.82718130 25,-0.471433002\O,-4.319986977,-0.7857990055,-2.4955711143\H,-3.696459 823,-0.1196999235,-2.8394196659\O,-5.7519851083,1.5427595406,-1.096904 536\H,-6.5147346588,1.0955392008,-0.6945415591\C,-3.385798401,0.174570 6742,2.9670574936\O,-3.8921884188,-0.5520869535,3.9516370816\O,-2.4799 728185,0.9651914819,3.1887181626\C,-5.0318891003,-1.4197961622,3.74135 06948\H,-5.7862422515,-0.9260273652,3.1237168365\H,-4.7089530127,-2.35 25082628,3.2764608046\H,-5.430890635,-1.6083070338,4.7370007711\C,-0.3 354292513,-0.2011905193,-1.8425830037\C,0.9757710164,-0.9314782697,0.0 955403425\C,0.969317354,-2.2514895616,-0.6804227005\C,-0.4926374394,-2 .6066741124,-1.0487189849\C,-1.2963016727,-1.3505409755,-1.525247614\H ,0.3311121361,-0.5115844323,-2.6569287762\H,1.3445495133,-3.0376662186 ,-0.015786822\H,-0.434105693,-3.3214515811,-1.872992164\H,-1.908104481 7,-1.5819699292,-2.3980382762\H,0.3460767738,-1.0706981947,0.987228164 4\O,0.4326159934,0.1487879154,-0.6844129006\O,2.19430928,-0.5115214532 ,0.6399049398\O,1.73088258,-2.1726789209,-1.8736349437\H,2.6559498138, -2.3880997935,-1.63452607\O,-1.1540099952,-3.2689076559,0.0135746454\H ,-1.4398088226,-2.5964310219,0.6545606588\C,-1.1153289841,1.0187228034 ,-2.3270572969\O,-0.7390236196,2.1709459902,-1.7552457904\O,-1.9814641 011,0.9365761481,-3.1753803637\C,-1.3413891041,3.3739806901,-2.3050058 364\H,-0.8143262046,4.1977365547,-1.8254847866\H,-1.2030427681,3.39842 13866,-3.3869139945\H,-2.4095638936,3.4035940528,-2.0773623115\C,3.715 2160034,1.3410722002,0.2736052733\C,5.2630998238,0.4469085199,1.820984 5097\C,4.9759299519,-0.9945346472,1.3455243886\C,4.4567919736,-0.98712 91823,-0.091886673\C,3.2444612004,-0.0567780159,-0.2177227583\H,4.5549 128793,1.6577020605,-0.3520874595\H,4.2239138653,-1.4568191545,1.99378 21276\H,5.2522008088,-0.5944307587,-0.7411454032\H,2.9048634303,-0.012 5404027,-1.2557147689\H,5.4353796736,0.4756198446,2.9050326135\O,4.136 3548626,1.2713163495,1.6266121735\O,6.3612424655,0.9782357298,1.117550 8649\H,7.0020122088,0.2513036934,1.0124428497\O,6.1838218034,-1.764399 9181,1.3127847785\H,6.3611407458,-2.120526115,2.1980211054\O,4.1023244 121,-2.3006850938,-0.509614062\H,4.866388071,-2.873955213,-0.325497192 6\C,2.5814213724,2.3636251793,0.210257738\O,2.42694248,3.0920492448,-0 .9062243169\O,1.7822002391,2.5070687817,1.1125792074\C,3.3966278567,3. 1144692604,-1.9723371749\H,3.504292447,2.1310957991,-2.4391443436\H,2. 9959819939,3.8164831684,-2.7034011846\H,4.3644257765,3.4775166227,-1.6 159227605\K,-0.6907332949,1.7758227087,1.3144844486\\Version=ES64L-G09 RevD.01\HF=-2771.9977897\RMSD=5.190e-09\RMSF=4.046e-06\Dipole=0.776026 5,0.1728999,0.6000007\Quadrupole=38.794513,-15.143024,-23.6514889,-7.5 375056,-16.2619683,-16.8695536\PG=C01 [X(C21H30K1O18)]\\@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Leave Link 9999 at Fri Oct 17 02:56:47 2014, MaxMem= 1048576000 cpu: 0.2 Job cpu time: 0 days 23 hours 43 minutes 53.7 seconds. File lengths (MBytes): RWF= 266 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 17 02:56:47 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 Fri Oct 17 02:56:47 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) Structure from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.chk" ------------------------------------------------------ input0630.dat, no previous checkpoint file, 16/10/2014 ------------------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.8811618601,-0.0011509859,1.5531456761 C,0,-3.442112644,-1.3631590117,-0.3117364692 C,0,-4.506735442,-0.5937245182,-1.1129600127 C,0,-4.5698559263,0.8839433647,-0.6821664913 C,0,-4.3062387436,1.0194376186,0.7991844315 H,0,-5.4671083072,-1.0657107486,-0.8614976691 H,0,-3.7748821423,1.4234190188,-1.2141754357 H,0,-4.4185617784,2.0035291545,1.2456637449 H,0,-3.4562672152,-2.4240656946,-0.5659147658 O,0,-3.6924955738,-1.2882936498,1.0910799275 O,0,-2.1283436421,-0.8271813025,-0.471433002 O,0,-4.319986977,-0.7857990055,-2.4955711143 H,0,-3.696459823,-0.1196999235,-2.8394196659 O,0,-5.7519851083,1.5427595406,-1.096904536 H,0,-6.5147346588,1.0955392008,-0.6945415591 C,0,-3.385798401,0.1745706742,2.9670574936 O,0,-3.8921884188,-0.5520869535,3.9516370816 O,0,-2.4799728185,0.9651914819,3.1887181626 C,0,-5.0318891003,-1.4197961622,3.7413506948 H,0,-5.7862422515,-0.9260273652,3.1237168365 H,0,-4.7089530127,-2.3525082628,3.2764608046 H,0,-5.430890635,-1.6083070338,4.7370007711 C,0,-0.3354292513,-0.2011905193,-1.8425830037 C,0,0.9757710164,-0.9314782697,0.0955403425 C,0,0.969317354,-2.2514895616,-0.6804227005 C,0,-0.4926374394,-2.6066741124,-1.0487189849 C,0,-1.2963016727,-1.3505409755,-1.525247614 H,0,0.3311121361,-0.5115844323,-2.6569287762 H,0,1.3445495133,-3.0376662186,-0.015786822 H,0,-0.434105693,-3.3214515811,-1.872992164 H,0,-1.9081044817,-1.5819699292,-2.3980382762 H,0,0.3460767738,-1.0706981947,0.9872281644 O,0,0.4326159934,0.1487879154,-0.6844129006 O,0,2.19430928,-0.5115214532,0.6399049398 O,0,1.73088258,-2.1726789209,-1.8736349437 H,0,2.6559498138,-2.3880997935,-1.63452607 O,0,-1.1540099952,-3.2689076559,0.0135746454 H,0,-1.4398088226,-2.5964310219,0.6545606588 C,0,-1.1153289841,1.0187228034,-2.3270572969 O,0,-0.7390236196,2.1709459902,-1.7552457904 O,0,-1.9814641011,0.9365761481,-3.1753803637 C,0,-1.3413891041,3.3739806901,-2.3050058364 H,0,-0.8143262046,4.1977365547,-1.8254847866 H,0,-1.2030427681,3.3984213866,-3.3869139945 H,0,-2.4095638936,3.4035940528,-2.0773623115 C,0,3.7152160034,1.3410722002,0.2736052733 C,0,5.2630998238,0.4469085199,1.8209845097 C,0,4.9759299519,-0.9945346472,1.3455243886 C,0,4.4567919736,-0.9871291823,-0.091886673 C,0,3.2444612004,-0.0567780159,-0.2177227583 H,0,4.5549128793,1.6577020605,-0.3520874595 H,0,4.2239138653,-1.4568191545,1.9937821276 H,0,5.2522008088,-0.5944307587,-0.7411454032 H,0,2.9048634303,-0.0125404027,-1.2557147689 H,0,5.4353796736,0.4756198446,2.9050326135 O,0,4.1363548626,1.2713163495,1.6266121735 O,0,6.3612424655,0.9782357298,1.1175508649 H,0,7.0020122088,0.2513036934,1.0124428497 O,0,6.1838218034,-1.7643999181,1.3127847785 H,0,6.3611407458,-2.120526115,2.1980211054 O,0,4.1023244121,-2.3006850938,-0.509614062 H,0,4.866388071,-2.873955213,-0.3254971926 C,0,2.5814213724,2.3636251793,0.210257738 O,0,2.42694248,3.0920492448,-0.9062243169 O,0,1.7822002391,2.5070687817,1.1125792074 C,0,3.3966278567,3.1144692604,-1.9723371749 H,0,3.504292447,2.1310957991,-2.4391443436 H,0,2.9959819939,3.8164831684,-2.7034011846 H,0,4.3644257765,3.4775166227,-1.6159227605 K,0,-0.6907332949,1.7758227087,1.3144844486 Recover connectivity data from disk. NAtoms= 70 NQM= 70 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= -1.0000000 -1.0000000 -5.6000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 1 1 1 12 12 12 12 12 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 1 1 1 0 0 0 0 0 AtZEff= -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 1 1 1 16 16 1 16 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 NucSpn= 1 1 1 1 1 0 0 1 0 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -1.0000000 -5.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 16 1 12 16 16 12 1 1 1 39 AtmWgt= 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 38.9637079 NucSpn= 0 1 0 0 0 0 1 1 1 3 AtZEff= -5.6000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -22.4200000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.8500000 NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.3914660 AtZNuc= 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 19.0000000 Leave Link 101 at Fri Oct 17 02:56:48 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) 1.3382 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3805 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5084 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5386 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.091 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.427 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.4279 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5405 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0992 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4083 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5107 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0982 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.4154 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0865 calculate D2E/DX2 analytically ! ! R15 R(11,27) 1.4411 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.975 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9714 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3243 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.2226 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4478 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.091 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0891 calculate D2E/DX2 analytically ! ! R24 R(23,27) 1.5313 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.0972 calculate D2E/DX2 analytically ! ! R26 R(23,33) 1.4331 calculate D2E/DX2 analytically ! ! R27 R(23,39) 1.5268 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.5312 calculate D2E/DX2 analytically ! ! R29 R(24,32) 1.1005 calculate D2E/DX2 analytically ! ! R30 R(24,33) 1.4389 calculate D2E/DX2 analytically ! ! R31 R(24,34) 1.3991 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5489 calculate D2E/DX2 analytically ! ! R33 R(25,29) 1.0957 calculate D2E/DX2 analytically ! ! R34 R(25,35) 1.4177 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.5655 calculate D2E/DX2 analytically ! ! R36 R(26,30) 1.0926 calculate D2E/DX2 analytically ! ! R37 R(26,37) 1.4158 calculate D2E/DX2 analytically ! ! R38 R(27,31) 1.0907 calculate D2E/DX2 analytically ! ! R39 R(34,50) 1.4301 calculate D2E/DX2 analytically ! ! R40 R(35,36) 0.9795 calculate D2E/DX2 analytically ! ! R41 R(37,38) 0.972 calculate D2E/DX2 analytically ! ! R42 R(39,40) 1.3402 calculate D2E/DX2 analytically ! ! R43 R(39,41) 1.2152 calculate D2E/DX2 analytically ! ! R44 R(39,70) 3.7436 calculate D2E/DX2 analytically ! ! R45 R(40,42) 1.4534 calculate D2E/DX2 analytically ! ! R46 R(40,70) 3.0954 calculate D2E/DX2 analytically ! ! R47 R(42,43) 1.0892 calculate D2E/DX2 analytically ! ! R48 R(42,44) 1.091 calculate D2E/DX2 analytically ! ! R49 R(42,45) 1.0926 calculate D2E/DX2 analytically ! ! R50 R(42,70) 4.0098 calculate D2E/DX2 analytically ! ! R51 R(46,50) 1.5547 calculate D2E/DX2 analytically ! ! R52 R(46,51) 1.094 calculate D2E/DX2 analytically ! ! R53 R(46,56) 1.4187 calculate D2E/DX2 analytically ! ! R54 R(46,63) 1.5281 calculate D2E/DX2 analytically ! ! R55 R(47,48) 1.5448 calculate D2E/DX2 analytically ! ! R56 R(47,55) 1.098 calculate D2E/DX2 analytically ! ! R57 R(47,56) 1.4096 calculate D2E/DX2 analytically ! ! R58 R(47,57) 1.4082 calculate D2E/DX2 analytically ! ! R59 R(48,49) 1.5283 calculate D2E/DX2 analytically ! ! R60 R(48,52) 1.0952 calculate D2E/DX2 analytically ! ! R61 R(48,59) 1.4327 calculate D2E/DX2 analytically ! ! R62 R(49,50) 1.5333 calculate D2E/DX2 analytically ! ! R63 R(49,53) 1.0993 calculate D2E/DX2 analytically ! ! R64 R(49,61) 1.4232 calculate D2E/DX2 analytically ! ! R65 R(50,54) 1.093 calculate D2E/DX2 analytically ! ! R66 R(57,58) 0.9747 calculate D2E/DX2 analytically ! ! R67 R(59,60) 0.9705 calculate D2E/DX2 analytically ! ! R68 R(61,62) 0.9728 calculate D2E/DX2 analytically ! ! R69 R(63,64) 1.342 calculate D2E/DX2 analytically ! ! R70 R(63,65) 1.2139 calculate D2E/DX2 analytically ! ! R71 R(63,70) 3.5031 calculate D2E/DX2 analytically ! ! R72 R(64,66) 1.4413 calculate D2E/DX2 analytically ! ! R73 R(65,70) 2.5867 calculate D2E/DX2 analytically ! ! R74 R(66,67) 1.0939 calculate D2E/DX2 analytically ! ! R75 R(66,68) 1.0899 calculate D2E/DX2 analytically ! ! R76 R(66,69) 1.0934 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 124.4655 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 122.9277 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 112.1765 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 110.8533 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 111.3633 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 112.9971 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 106.1273 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 110.5419 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 104.5785 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.2485 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 105.7042 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 110.5652 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 108.1857 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 114.2552 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 106.3722 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.6768 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 107.8227 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 113.5002 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 107.7368 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 113.0357 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 103.5313 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 122.6493 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 119.4792 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 117.7853 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 113.6995 calculate D2E/DX2 analytically ! ! A26 A(2,11,27) 118.4703 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 109.7452 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 108.6697 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 120.489 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 119.2474 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 120.2212 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 121.4583 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 110.7735 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 109.9531 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 105.0323 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 110.4719 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 109.9986 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 110.4884 calculate D2E/DX2 analytically ! ! A39 A(27,23,28) 108.8245 calculate D2E/DX2 analytically ! ! A40 A(27,23,33) 110.6163 calculate D2E/DX2 analytically ! ! A41 A(27,23,39) 110.1775 calculate D2E/DX2 analytically ! ! A42 A(28,23,33) 110.0806 calculate D2E/DX2 analytically ! ! A43 A(28,23,39) 107.5081 calculate D2E/DX2 analytically ! ! A44 A(33,23,39) 109.577 calculate D2E/DX2 analytically ! ! A45 A(25,24,32) 107.4068 calculate D2E/DX2 analytically ! ! A46 A(25,24,33) 111.7734 calculate D2E/DX2 analytically ! ! A47 A(25,24,34) 117.3613 calculate D2E/DX2 analytically ! ! A48 A(32,24,33) 108.5544 calculate D2E/DX2 analytically ! ! A49 A(32,24,34) 102.7717 calculate D2E/DX2 analytically ! ! A50 A(33,24,34) 108.3198 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 108.7937 calculate D2E/DX2 analytically ! ! A52 A(24,25,29) 108.0411 calculate D2E/DX2 analytically ! ! A53 A(24,25,35) 112.1064 calculate D2E/DX2 analytically ! ! A54 A(26,25,29) 107.6334 calculate D2E/DX2 analytically ! ! A55 A(26,25,35) 108.6413 calculate D2E/DX2 analytically ! ! A56 A(29,25,35) 111.4964 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 111.8958 calculate D2E/DX2 analytically ! ! A58 A(25,26,30) 106.1909 calculate D2E/DX2 analytically ! ! A59 A(25,26,37) 111.7014 calculate D2E/DX2 analytically ! ! A60 A(27,26,30) 108.8312 calculate D2E/DX2 analytically ! ! A61 A(27,26,37) 111.3396 calculate D2E/DX2 analytically ! ! A62 A(30,26,37) 106.5636 calculate D2E/DX2 analytically ! ! A63 A(11,27,23) 103.96 calculate D2E/DX2 analytically ! ! A64 A(11,27,26) 111.4203 calculate D2E/DX2 analytically ! ! A65 A(11,27,31) 109.7771 calculate D2E/DX2 analytically ! ! A66 A(23,27,26) 110.0714 calculate D2E/DX2 analytically ! ! A67 A(23,27,31) 110.206 calculate D2E/DX2 analytically ! ! A68 A(26,27,31) 111.1789 calculate D2E/DX2 analytically ! ! A69 A(23,33,24) 117.1961 calculate D2E/DX2 analytically ! ! A70 A(24,34,50) 120.1103 calculate D2E/DX2 analytically ! ! A71 A(25,35,36) 106.8373 calculate D2E/DX2 analytically ! ! A72 A(26,37,38) 107.9716 calculate D2E/DX2 analytically ! ! A73 A(23,39,40) 114.0863 calculate D2E/DX2 analytically ! ! A74 A(23,39,41) 122.1136 calculate D2E/DX2 analytically ! ! A75 A(23,39,70) 78.1699 calculate D2E/DX2 analytically ! ! A76 A(40,39,41) 123.7872 calculate D2E/DX2 analytically ! ! A77 A(41,39,70) 140.6792 calculate D2E/DX2 analytically ! ! A78 A(39,40,42) 115.7136 calculate D2E/DX2 analytically ! ! A79 A(40,42,43) 105.007 calculate D2E/DX2 analytically ! ! A80 A(40,42,44) 109.9437 calculate D2E/DX2 analytically ! ! A81 A(40,42,45) 110.4154 calculate D2E/DX2 analytically ! ! A82 A(43,42,44) 110.9951 calculate D2E/DX2 analytically ! ! A83 A(43,42,45) 111.154 calculate D2E/DX2 analytically ! ! A84 A(43,42,70) 79.9509 calculate D2E/DX2 analytically ! ! A85 A(44,42,45) 109.2683 calculate D2E/DX2 analytically ! ! A86 A(44,42,70) 152.0683 calculate D2E/DX2 analytically ! ! A87 A(45,42,70) 88.9326 calculate D2E/DX2 analytically ! ! A88 A(50,46,51) 108.1734 calculate D2E/DX2 analytically ! ! A89 A(50,46,56) 110.3078 calculate D2E/DX2 analytically ! ! A90 A(50,46,63) 111.3397 calculate D2E/DX2 analytically ! ! A91 A(51,46,56) 109.3794 calculate D2E/DX2 analytically ! ! A92 A(51,46,63) 110.6163 calculate D2E/DX2 analytically ! ! A93 A(56,46,63) 107.0183 calculate D2E/DX2 analytically ! ! A94 A(48,47,55) 110.9429 calculate D2E/DX2 analytically ! ! A95 A(48,47,56) 110.7749 calculate D2E/DX2 analytically ! ! A96 A(48,47,57) 110.0775 calculate D2E/DX2 analytically ! ! A97 A(55,47,56) 104.2562 calculate D2E/DX2 analytically ! ! A98 A(55,47,57) 111.1583 calculate D2E/DX2 analytically ! ! A99 A(56,47,57) 109.4987 calculate D2E/DX2 analytically ! ! A100 A(47,48,49) 110.3717 calculate D2E/DX2 analytically ! ! A101 A(47,48,52) 109.8362 calculate D2E/DX2 analytically ! ! A102 A(47,48,59) 110.5917 calculate D2E/DX2 analytically ! ! A103 A(49,48,52) 108.9963 calculate D2E/DX2 analytically ! ! A104 A(49,48,59) 105.5146 calculate D2E/DX2 analytically ! ! A105 A(52,48,59) 111.4445 calculate D2E/DX2 analytically ! ! A106 A(48,49,50) 110.4075 calculate D2E/DX2 analytically ! ! A107 A(48,49,53) 108.1461 calculate D2E/DX2 analytically ! ! A108 A(48,49,61) 110.8658 calculate D2E/DX2 analytically ! ! A109 A(50,49,53) 107.8706 calculate D2E/DX2 analytically ! ! A110 A(50,49,61) 109.8153 calculate D2E/DX2 analytically ! ! A111 A(53,49,61) 109.6677 calculate D2E/DX2 analytically ! ! A112 A(34,50,46) 108.5866 calculate D2E/DX2 analytically ! ! A113 A(34,50,49) 109.7821 calculate D2E/DX2 analytically ! ! A114 A(34,50,54) 110.746 calculate D2E/DX2 analytically ! ! A115 A(46,50,49) 106.2722 calculate D2E/DX2 analytically ! ! A116 A(46,50,54) 110.9657 calculate D2E/DX2 analytically ! ! A117 A(49,50,54) 110.3736 calculate D2E/DX2 analytically ! ! A118 A(46,56,47) 113.4239 calculate D2E/DX2 analytically ! ! A119 A(47,57,58) 106.566 calculate D2E/DX2 analytically ! ! A120 A(48,59,60) 109.2906 calculate D2E/DX2 analytically ! ! A121 A(49,61,62) 107.021 calculate D2E/DX2 analytically ! ! A122 A(46,63,64) 118.8885 calculate D2E/DX2 analytically ! ! A123 A(46,63,65) 122.4637 calculate D2E/DX2 analytically ! ! A124 A(46,63,70) 124.5895 calculate D2E/DX2 analytically ! ! A125 A(64,63,65) 118.5865 calculate D2E/DX2 analytically ! ! A126 A(64,63,70) 104.2288 calculate D2E/DX2 analytically ! ! A127 A(63,64,66) 123.1186 calculate D2E/DX2 analytically ! ! A128 A(64,66,67) 111.5859 calculate D2E/DX2 analytically ! ! A129 A(64,66,68) 105.0028 calculate D2E/DX2 analytically ! ! A130 A(64,66,69) 111.0728 calculate D2E/DX2 analytically ! ! A131 A(67,66,68) 109.2078 calculate D2E/DX2 analytically ! ! A132 A(67,66,69) 110.5176 calculate D2E/DX2 analytically ! ! A133 A(68,66,69) 109.2792 calculate D2E/DX2 analytically ! ! A134 A(39,70,42) 35.3268 calculate D2E/DX2 analytically ! ! A135 A(39,70,63) 80.4014 calculate D2E/DX2 analytically ! ! A136 A(39,70,65) 95.145 calculate D2E/DX2 analytically ! ! A137 A(40,70,63) 71.3708 calculate D2E/DX2 analytically ! ! A138 A(40,70,65) 84.3427 calculate D2E/DX2 analytically ! ! A139 A(42,70,63) 78.4724 calculate D2E/DX2 analytically ! ! A140 A(42,70,65) 88.3955 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) -2.9359 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) -179.4835 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) 168.941 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) -7.6066 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) 24.7481 calculate D2E/DX2 analytically ! ! D6 D(16,1,10,2) -147.8935 calculate D2E/DX2 analytically ! ! D7 D(5,1,16,17) 127.4773 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,18) -54.8835 calculate D2E/DX2 analytically ! ! D9 D(10,1,16,17) -59.7498 calculate D2E/DX2 analytically ! ! D10 D(10,1,16,18) 117.8894 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 175.5654 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) 58.3601 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,12) -56.3624 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) 57.6492 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,6) -59.556 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,12) -174.2785 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) -59.7137 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) -176.9189 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,12) 68.3586 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,1) -51.3205 calculate D2E/DX2 analytically ! ! D21 D(9,2,10,1) -172.0512 calculate D2E/DX2 analytically ! ! D22 D(11,2,10,1) 71.0368 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,27) -90.9966 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,27) 33.8937 calculate D2E/DX2 analytically ! ! D25 D(10,2,11,27) 147.7195 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) -34.979 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 82.6258 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -163.3079 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,5) 80.706 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,7) -161.6892 calculate D2E/DX2 analytically ! ! D31 D(6,3,4,14) -47.6229 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -161.0362 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) -43.4314 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,14) 70.6349 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) -87.666 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 38.7474 calculate D2E/DX2 analytically ! ! D37 D(6,3,12,13) 158.0326 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) 9.2461 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) -174.1509 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) -108.4113 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,8) 68.1917 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,1) 137.8265 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,8) -45.5705 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) 60.997 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,15) -66.1083 calculate D2E/DX2 analytically ! ! D46 D(7,4,14,15) 177.6076 calculate D2E/DX2 analytically ! ! D47 D(2,11,27,23) 154.0753 calculate D2E/DX2 analytically ! ! D48 D(2,11,27,26) -87.4091 calculate D2E/DX2 analytically ! ! D49 D(2,11,27,31) 36.1966 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,19) -7.2063 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) 175.1776 calculate D2E/DX2 analytically ! ! D52 D(16,17,19,20) -42.3711 calculate D2E/DX2 analytically ! ! D53 D(16,17,19,21) 80.0183 calculate D2E/DX2 analytically ! ! D54 D(16,17,19,22) -161.0962 calculate D2E/DX2 analytically ! ! D55 D(28,23,27,11) -179.0229 calculate D2E/DX2 analytically ! ! D56 D(28,23,27,26) 61.5389 calculate D2E/DX2 analytically ! ! D57 D(28,23,27,31) -61.441 calculate D2E/DX2 analytically ! ! D58 D(33,23,27,11) 59.9253 calculate D2E/DX2 analytically ! ! D59 D(33,23,27,26) -59.5129 calculate D2E/DX2 analytically ! ! D60 D(33,23,27,31) 177.5073 calculate D2E/DX2 analytically ! ! D61 D(39,23,27,11) -61.3838 calculate D2E/DX2 analytically ! ! D62 D(39,23,27,26) 179.178 calculate D2E/DX2 analytically ! ! D63 D(39,23,27,31) 56.1982 calculate D2E/DX2 analytically ! ! D64 D(27,23,33,24) 43.8956 calculate D2E/DX2 analytically ! ! D65 D(28,23,33,24) -76.4083 calculate D2E/DX2 analytically ! ! D66 D(39,23,33,24) 165.5592 calculate D2E/DX2 analytically ! ! D67 D(27,23,39,40) 133.723 calculate D2E/DX2 analytically ! ! D68 D(27,23,39,41) -47.5411 calculate D2E/DX2 analytically ! ! D69 D(27,23,39,70) 95.7533 calculate D2E/DX2 analytically ! ! D70 D(28,23,39,40) -107.827 calculate D2E/DX2 analytically ! ! D71 D(28,23,39,41) 70.909 calculate D2E/DX2 analytically ! ! D72 D(28,23,39,70) -145.7967 calculate D2E/DX2 analytically ! ! D73 D(33,23,39,40) 11.7962 calculate D2E/DX2 analytically ! ! D74 D(33,23,39,41) -169.4678 calculate D2E/DX2 analytically ! ! D75 D(33,23,39,70) -26.1735 calculate D2E/DX2 analytically ! ! D76 D(32,24,25,26) 58.4392 calculate D2E/DX2 analytically ! ! D77 D(32,24,25,29) -58.1361 calculate D2E/DX2 analytically ! ! D78 D(32,24,25,35) 178.6155 calculate D2E/DX2 analytically ! ! D79 D(33,24,25,26) -60.5289 calculate D2E/DX2 analytically ! ! D80 D(33,24,25,29) -177.1041 calculate D2E/DX2 analytically ! ! D81 D(33,24,25,35) 59.6474 calculate D2E/DX2 analytically ! ! D82 D(34,24,25,26) 173.4696 calculate D2E/DX2 analytically ! ! D83 D(34,24,25,29) 56.8944 calculate D2E/DX2 analytically ! ! D84 D(34,24,25,35) -66.3541 calculate D2E/DX2 analytically ! ! D85 D(25,24,33,23) 16.5262 calculate D2E/DX2 analytically ! ! D86 D(32,24,33,23) -101.7594 calculate D2E/DX2 analytically ! ! D87 D(34,24,33,23) 147.3385 calculate D2E/DX2 analytically ! ! D88 D(25,24,34,50) 70.4369 calculate D2E/DX2 analytically ! ! D89 D(32,24,34,50) -172.0026 calculate D2E/DX2 analytically ! ! D90 D(33,24,34,50) -57.2469 calculate D2E/DX2 analytically ! ! D91 D(24,25,26,27) 41.7405 calculate D2E/DX2 analytically ! ! D92 D(24,25,26,30) 160.3566 calculate D2E/DX2 analytically ! ! D93 D(24,25,26,37) -83.8548 calculate D2E/DX2 analytically ! ! D94 D(29,25,26,27) 158.5765 calculate D2E/DX2 analytically ! ! D95 D(29,25,26,30) -82.8074 calculate D2E/DX2 analytically ! ! D96 D(29,25,26,37) 32.9813 calculate D2E/DX2 analytically ! ! D97 D(35,25,26,27) -80.5579 calculate D2E/DX2 analytically ! ! D98 D(35,25,26,30) 38.0582 calculate D2E/DX2 analytically ! ! D99 D(35,25,26,37) 153.8469 calculate D2E/DX2 analytically ! ! D100 D(24,25,35,36) 86.9556 calculate D2E/DX2 analytically ! ! D101 D(26,25,35,36) -152.7795 calculate D2E/DX2 analytically ! ! D102 D(29,25,35,36) -34.3253 calculate D2E/DX2 analytically ! ! D103 D(25,26,27,11) -100.1089 calculate D2E/DX2 analytically ! ! D104 D(25,26,27,23) 14.6779 calculate D2E/DX2 analytically ! ! D105 D(25,26,27,31) 137.0852 calculate D2E/DX2 analytically ! ! D106 D(30,26,27,11) 142.8534 calculate D2E/DX2 analytically ! ! D107 D(30,26,27,23) -102.3598 calculate D2E/DX2 analytically ! ! D108 D(30,26,27,31) 20.0475 calculate D2E/DX2 analytically ! ! D109 D(37,26,27,11) 25.685 calculate D2E/DX2 analytically ! ! D110 D(37,26,27,23) 140.4717 calculate D2E/DX2 analytically ! ! D111 D(37,26,27,31) -97.121 calculate D2E/DX2 analytically ! ! D112 D(25,26,37,38) 80.0954 calculate D2E/DX2 analytically ! ! D113 D(27,26,37,38) -45.8059 calculate D2E/DX2 analytically ! ! D114 D(30,26,37,38) -164.3438 calculate D2E/DX2 analytically ! ! D115 D(24,34,50,46) 127.2812 calculate D2E/DX2 analytically ! ! D116 D(24,34,50,49) -116.9267 calculate D2E/DX2 analytically ! ! D117 D(24,34,50,54) 5.2048 calculate D2E/DX2 analytically ! ! D118 D(23,39,40,42) 172.7873 calculate D2E/DX2 analytically ! ! D119 D(41,39,40,42) -5.9245 calculate D2E/DX2 analytically ! ! D120 D(23,39,70,42) 156.8811 calculate D2E/DX2 analytically ! ! D121 D(23,39,70,63) 73.306 calculate D2E/DX2 analytically ! ! D122 D(23,39,70,65) 76.9982 calculate D2E/DX2 analytically ! ! D123 D(41,39,70,42) -76.1473 calculate D2E/DX2 analytically ! ! D124 D(41,39,70,63) -159.7225 calculate D2E/DX2 analytically ! ! D125 D(41,39,70,65) -156.0302 calculate D2E/DX2 analytically ! ! D126 D(39,40,42,43) -171.9091 calculate D2E/DX2 analytically ! ! D127 D(39,40,42,44) -52.445 calculate D2E/DX2 analytically ! ! D128 D(39,40,42,45) 68.1941 calculate D2E/DX2 analytically ! ! D129 D(43,42,70,39) -150.1314 calculate D2E/DX2 analytically ! ! D130 D(43,42,70,63) -60.5058 calculate D2E/DX2 analytically ! ! D131 D(43,42,70,65) -48.9061 calculate D2E/DX2 analytically ! ! D132 D(44,42,70,39) -33.8641 calculate D2E/DX2 analytically ! ! D133 D(44,42,70,63) 55.7615 calculate D2E/DX2 analytically ! ! D134 D(44,42,70,65) 67.3612 calculate D2E/DX2 analytically ! ! D135 D(45,42,70,39) 98.1613 calculate D2E/DX2 analytically ! ! D136 D(45,42,70,63) -172.213 calculate D2E/DX2 analytically ! ! D137 D(45,42,70,65) -160.6133 calculate D2E/DX2 analytically ! ! D138 D(51,46,50,34) 176.8983 calculate D2E/DX2 analytically ! ! D139 D(51,46,50,49) 58.8559 calculate D2E/DX2 analytically ! ! D140 D(51,46,50,54) -61.1592 calculate D2E/DX2 analytically ! ! D141 D(56,46,50,34) 57.303 calculate D2E/DX2 analytically ! ! D142 D(56,46,50,49) -60.7394 calculate D2E/DX2 analytically ! ! D143 D(56,46,50,54) 179.2455 calculate D2E/DX2 analytically ! ! D144 D(63,46,50,34) -61.3579 calculate D2E/DX2 analytically ! ! D145 D(63,46,50,49) -179.4003 calculate D2E/DX2 analytically ! ! D146 D(63,46,50,54) 60.5846 calculate D2E/DX2 analytically ! ! D147 D(50,46,56,47) 63.9284 calculate D2E/DX2 analytically ! ! D148 D(51,46,56,47) -54.9342 calculate D2E/DX2 analytically ! ! D149 D(63,46,56,47) -174.8028 calculate D2E/DX2 analytically ! ! D150 D(50,46,63,64) -91.0156 calculate D2E/DX2 analytically ! ! D151 D(50,46,63,65) 86.0948 calculate D2E/DX2 analytically ! ! D152 D(50,46,63,70) 45.1624 calculate D2E/DX2 analytically ! ! D153 D(51,46,63,64) 29.2983 calculate D2E/DX2 analytically ! ! D154 D(51,46,63,65) -153.5912 calculate D2E/DX2 analytically ! ! D155 D(51,46,63,70) 165.4763 calculate D2E/DX2 analytically ! ! D156 D(56,46,63,64) 148.3703 calculate D2E/DX2 analytically ! ! D157 D(56,46,63,65) -34.5193 calculate D2E/DX2 analytically ! ! D158 D(56,46,63,70) -75.4517 calculate D2E/DX2 analytically ! ! D159 D(55,47,48,49) 168.2881 calculate D2E/DX2 analytically ! ! D160 D(55,47,48,52) 48.0841 calculate D2E/DX2 analytically ! ! D161 D(55,47,48,59) -75.3322 calculate D2E/DX2 analytically ! ! D162 D(56,47,48,49) 52.9979 calculate D2E/DX2 analytically ! ! D163 D(56,47,48,52) -67.2061 calculate D2E/DX2 analytically ! ! D164 D(56,47,48,59) 169.3776 calculate D2E/DX2 analytically ! ! D165 D(57,47,48,49) -68.2509 calculate D2E/DX2 analytically ! ! D166 D(57,47,48,52) 171.5451 calculate D2E/DX2 analytically ! ! D167 D(57,47,48,59) 48.1289 calculate D2E/DX2 analytically ! ! D168 D(48,47,56,46) -58.8467 calculate D2E/DX2 analytically ! ! D169 D(55,47,56,46) -178.2418 calculate D2E/DX2 analytically ! ! D170 D(57,47,56,46) 62.743 calculate D2E/DX2 analytically ! ! D171 D(48,47,57,58) -38.4761 calculate D2E/DX2 analytically ! ! D172 D(55,47,57,58) 84.8592 calculate D2E/DX2 analytically ! ! D173 D(56,47,57,58) -160.4846 calculate D2E/DX2 analytically ! ! D174 D(47,48,49,50) -54.0908 calculate D2E/DX2 analytically ! ! D175 D(47,48,49,53) 63.7159 calculate D2E/DX2 analytically ! ! D176 D(47,48,49,61) -176.0213 calculate D2E/DX2 analytically ! ! D177 D(52,48,49,50) 66.6167 calculate D2E/DX2 analytically ! ! D178 D(52,48,49,53) -175.5766 calculate D2E/DX2 analytically ! ! D179 D(52,48,49,61) -55.3139 calculate D2E/DX2 analytically ! ! D180 D(59,48,49,50) -173.5919 calculate D2E/DX2 analytically ! ! D181 D(59,48,49,53) -55.7852 calculate D2E/DX2 analytically ! ! D182 D(59,48,49,61) 64.4776 calculate D2E/DX2 analytically ! ! D183 D(47,48,59,60) 84.2518 calculate D2E/DX2 analytically ! ! D184 D(49,48,59,60) -156.3928 calculate D2E/DX2 analytically ! ! D185 D(52,48,59,60) -38.2298 calculate D2E/DX2 analytically ! ! D186 D(48,49,50,34) -60.5095 calculate D2E/DX2 analytically ! ! D187 D(48,49,50,46) 56.7388 calculate D2E/DX2 analytically ! ! D188 D(48,49,50,54) 177.1376 calculate D2E/DX2 analytically ! ! D189 D(53,49,50,34) -178.4854 calculate D2E/DX2 analytically ! ! D190 D(53,49,50,46) -61.2371 calculate D2E/DX2 analytically ! ! D191 D(53,49,50,54) 59.1617 calculate D2E/DX2 analytically ! ! D192 D(61,49,50,34) 62.0386 calculate D2E/DX2 analytically ! ! D193 D(61,49,50,46) 179.2869 calculate D2E/DX2 analytically ! ! D194 D(61,49,50,54) -60.3143 calculate D2E/DX2 analytically ! ! D195 D(48,49,61,62) -51.8502 calculate D2E/DX2 analytically ! ! D196 D(50,49,61,62) -174.1265 calculate D2E/DX2 analytically ! ! D197 D(53,49,61,62) 67.5028 calculate D2E/DX2 analytically ! ! D198 D(46,63,64,66) -10.0538 calculate D2E/DX2 analytically ! ! D199 D(65,63,64,66) 172.7226 calculate D2E/DX2 analytically ! ! D200 D(70,63,64,66) -154.0337 calculate D2E/DX2 analytically ! ! D201 D(46,63,70,39) -95.9261 calculate D2E/DX2 analytically ! ! D202 D(46,63,70,40) -114.1729 calculate D2E/DX2 analytically ! ! D203 D(46,63,70,42) -131.8307 calculate D2E/DX2 analytically ! ! D204 D(64,63,70,39) 45.359 calculate D2E/DX2 analytically ! ! D205 D(64,63,70,40) 27.1123 calculate D2E/DX2 analytically ! ! D206 D(64,63,70,42) 9.4544 calculate D2E/DX2 analytically ! ! D207 D(63,64,66,67) 63.6836 calculate D2E/DX2 analytically ! ! D208 D(63,64,66,68) -178.1309 calculate D2E/DX2 analytically ! ! D209 D(63,64,66,69) -60.1233 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 Fri Oct 17 02:56:48 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 C21H30KO18(1+) Framework group C1[X(C21H30KO18)] Deg. of freedom 204 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.881162 -0.001151 1.553146 2 6 0 -3.442113 -1.363159 -0.311736 3 6 0 -4.506735 -0.593725 -1.112960 4 6 0 -4.569856 0.883943 -0.682166 5 6 0 -4.306239 1.019438 0.799184 6 1 0 -5.467108 -1.065711 -0.861498 7 1 0 -3.774882 1.423419 -1.214175 8 1 0 -4.418562 2.003529 1.245664 9 1 0 -3.456267 -2.424066 -0.565915 10 8 0 -3.692496 -1.288294 1.091080 11 8 0 -2.128344 -0.827181 -0.471433 12 8 0 -4.319987 -0.785799 -2.495571 13 1 0 -3.696460 -0.119700 -2.839420 14 8 0 -5.751985 1.542760 -1.096905 15 1 0 -6.514735 1.095539 -0.694542 16 6 0 -3.385798 0.174571 2.967057 17 8 0 -3.892188 -0.552087 3.951637 18 8 0 -2.479973 0.965191 3.188718 19 6 0 -5.031889 -1.419796 3.741351 20 1 0 -5.786242 -0.926027 3.123717 21 1 0 -4.708953 -2.352508 3.276461 22 1 0 -5.430891 -1.608307 4.737001 23 6 0 -0.335429 -0.201191 -1.842583 24 6 0 0.975771 -0.931478 0.095540 25 6 0 0.969317 -2.251490 -0.680423 26 6 0 -0.492637 -2.606674 -1.048719 27 6 0 -1.296302 -1.350541 -1.525248 28 1 0 0.331112 -0.511584 -2.656929 29 1 0 1.344550 -3.037666 -0.015787 30 1 0 -0.434106 -3.321452 -1.872992 31 1 0 -1.908104 -1.581970 -2.398038 32 1 0 0.346077 -1.070698 0.987228 33 8 0 0.432616 0.148788 -0.684413 34 8 0 2.194309 -0.511521 0.639905 35 8 0 1.730883 -2.172679 -1.873635 36 1 0 2.655950 -2.388100 -1.634526 37 8 0 -1.154010 -3.268908 0.013575 38 1 0 -1.439809 -2.596431 0.654561 39 6 0 -1.115329 1.018723 -2.327057 40 8 0 -0.739024 2.170946 -1.755246 41 8 0 -1.981464 0.936576 -3.175380 42 6 0 -1.341389 3.373981 -2.305006 43 1 0 -0.814326 4.197737 -1.825485 44 1 0 -1.203043 3.398421 -3.386914 45 1 0 -2.409564 3.403594 -2.077362 46 6 0 3.715216 1.341072 0.273605 47 6 0 5.263100 0.446909 1.820985 48 6 0 4.975930 -0.994535 1.345524 49 6 0 4.456792 -0.987129 -0.091887 50 6 0 3.244461 -0.056778 -0.217723 51 1 0 4.554913 1.657702 -0.352087 52 1 0 4.223914 -1.456819 1.993782 53 1 0 5.252201 -0.594431 -0.741145 54 1 0 2.904863 -0.012540 -1.255715 55 1 0 5.435380 0.475620 2.905033 56 8 0 4.136355 1.271316 1.626612 57 8 0 6.361242 0.978236 1.117551 58 1 0 7.002012 0.251304 1.012443 59 8 0 6.183822 -1.764400 1.312785 60 1 0 6.361141 -2.120526 2.198021 61 8 0 4.102324 -2.300685 -0.509614 62 1 0 4.866388 -2.873955 -0.325497 63 6 0 2.581421 2.363625 0.210258 64 8 0 2.426942 3.092049 -0.906224 65 8 0 1.782200 2.507069 1.112579 66 6 0 3.396628 3.114469 -1.972337 67 1 0 3.504292 2.131096 -2.439144 68 1 0 2.995982 3.816483 -2.703401 69 1 0 4.364426 3.477517 -1.615923 70 19 0 -0.690733 1.775823 1.314484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1411975 0.0578368 0.0559889 Leave Link 202 at Fri Oct 17 02:56:48 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. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5994.6962329369 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= 70 NActive= 70 NUniq= 70 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 Fri Oct 17 02:56:48 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 1.11D-03 NBF= 668 NBsUse= 668 1.00D-06 EigRej= -1.00D+00 NBFU= 668 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= 649 653 653 653 653 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Fri Oct 17 02:56:49 2014, MaxMem= 1048576000 cpu: 12.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 17 02:56:49 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0630-132534/Gau-45130.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 Fri Oct 17 02:56:51 2014, MaxMem= 1048576000 cpu: 9.9 (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= 1366714 IEndB= 1366714 NGot= 1048576000 MDV= 1047672819 LenX= 1047672819 LenY= 1047225927 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= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.99778966091 DIIS: error= 3.68D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99778966091 IErMin= 1 ErrMin= 3.68D-08 ErrMax= 3.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-12 BMatP= 2.36D-12 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=5.55D-09 MaxDP=6.42D-07 OVMax= 8.28D-07 SCF Done: E(RB3LYP) = -2771.99778966 A.U. after 1 cycles NFock= 1 Conv=0.56D-08 -V/T= 2.0072 KE= 2.752222416026D+03 PE=-1.846826567648D+04 EE= 6.949349237857D+03 Leave Link 502 at Fri Oct 17 02:57:13 2014, MaxMem= 1048576000 cpu: 177.4 (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: 1 668 NBasis= 668 NAE= 159 NBE= 159 NFC= 0 NFV= 0 NROrb= 668 NOA= 159 NOB= 159 NVA= 509 NVB= 509 Leave Link 801 at Fri Oct 17 02:57:13 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1101.exe) Using compressed storage, NAtomX= 70. Will process 71 centers per pass. Leave Link 1101 at Fri Oct 17 02:57:15 2014, MaxMem= 1048576000 cpu: 13.4 (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 Fri Oct 17 02:57:16 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= 70. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1048575336. G2DrvN: will do 71 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 Fri Oct 17 03:09:07 2014, MaxMem= 1048576000 cpu: 5674.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111 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= 1048574628 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= 890000000 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 213 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 8.09D-14 1.00D-09 XBig12= 1.86D+02 2.93D+00. AX will form 72 AO Fock derivatives at one time. 210 vectors produced by pass 1 Test12= 8.09D-14 1.00D-09 XBig12= 4.73D+01 9.48D-01. 210 vectors produced by pass 2 Test12= 8.09D-14 1.00D-09 XBig12= 3.84D-01 6.22D-02. 210 vectors produced by pass 3 Test12= 8.09D-14 1.00D-09 XBig12= 1.78D-03 2.61D-03. 210 vectors produced by pass 4 Test12= 8.09D-14 1.00D-09 XBig12= 3.13D-06 1.04D-04. 178 vectors produced by pass 5 Test12= 8.09D-14 1.00D-09 XBig12= 3.02D-09 3.06D-06. 14 vectors produced by pass 6 Test12= 8.09D-14 1.00D-09 XBig12= 2.56D-12 8.85D-08. 3 vectors produced by pass 7 Test12= 8.09D-14 1.00D-09 XBig12= 2.62D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1248 with 213 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.81 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 Fri Oct 17 04:04:49 2014, MaxMem= 1048576000 cpu: 26674.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -129.86530 -19.32492 -19.31156 -19.30893 -19.30730 Alpha occ. eigenvalues -- -19.29073 -19.28882 -19.27786 -19.27527 -19.27340 Alpha occ. eigenvalues -- -19.26572 -19.26540 -19.26089 -19.25618 -19.25143 Alpha occ. eigenvalues -- -19.24823 -19.24633 -19.24544 -19.24208 -13.30095 Alpha occ. eigenvalues -- -10.64294 -10.64265 -10.64209 -10.44576 -10.44549 Alpha occ. eigenvalues -- -10.43541 -10.40831 -10.40752 -10.38585 -10.37902 Alpha occ. eigenvalues -- -10.37575 -10.36616 -10.36556 -10.36404 -10.35579 Alpha occ. eigenvalues -- -10.35463 -10.35446 -10.35402 -10.34826 -10.34749 Alpha occ. eigenvalues -- -10.34671 -10.34642 -10.34214 -10.30915 -1.46866 Alpha occ. eigenvalues -- -1.23332 -1.22615 -1.21584 -1.21114 -1.19686 Alpha occ. eigenvalues -- -1.17865 -1.15723 -1.15320 -1.14348 -1.13881 Alpha occ. eigenvalues -- -1.13789 -1.13170 -1.13076 -1.12881 -1.12766 Alpha occ. eigenvalues -- -1.11630 -1.11155 -1.10204 -0.92352 -0.91545 Alpha occ. eigenvalues -- -0.90855 -0.88017 -0.87482 -0.87178 -0.84332 Alpha occ. eigenvalues -- -0.84105 -0.83921 -0.83687 -0.83437 -0.83024 Alpha occ. eigenvalues -- -0.79061 -0.78475 -0.77426 -0.76981 -0.75987 Alpha occ. eigenvalues -- -0.74845 -0.71656 -0.70940 -0.69225 -0.68661 Alpha occ. eigenvalues -- -0.67403 -0.66383 -0.66098 -0.65648 -0.65494 Alpha occ. eigenvalues -- -0.65125 -0.64193 -0.64157 -0.62986 -0.62770 Alpha occ. eigenvalues -- -0.61545 -0.61501 -0.61153 -0.60898 -0.60639 Alpha occ. eigenvalues -- -0.60036 -0.59733 -0.59329 -0.58999 -0.58856 Alpha occ. eigenvalues -- -0.58315 -0.58030 -0.57608 -0.57060 -0.56966 Alpha occ. eigenvalues -- -0.56617 -0.55566 -0.55512 -0.54967 -0.54193 Alpha occ. eigenvalues -- -0.53930 -0.53522 -0.53112 -0.52882 -0.52517 Alpha occ. eigenvalues -- -0.51941 -0.51622 -0.51110 -0.50520 -0.50054 Alpha occ. eigenvalues -- -0.49481 -0.48441 -0.48186 -0.47965 -0.47673 Alpha occ. eigenvalues -- -0.47244 -0.46349 -0.46246 -0.45922 -0.45729 Alpha occ. eigenvalues -- -0.44884 -0.44628 -0.44092 -0.43834 -0.43496 Alpha occ. eigenvalues -- -0.43039 -0.42594 -0.42188 -0.41794 -0.41438 Alpha occ. eigenvalues -- -0.41213 -0.41066 -0.40831 -0.40333 -0.40124 Alpha occ. eigenvalues -- -0.39705 -0.39010 -0.38822 -0.38140 -0.37714 Alpha occ. eigenvalues -- -0.36361 -0.35896 -0.34904 -0.34675 Alpha virt. eigenvalues -- -0.14377 -0.12052 -0.11642 -0.10779 -0.09342 Alpha virt. eigenvalues -- -0.08522 -0.07299 -0.06962 -0.05053 -0.04302 Alpha virt. eigenvalues -- -0.03446 -0.02727 -0.02528 -0.01549 -0.01309 Alpha virt. eigenvalues -- -0.00823 -0.00458 -0.00267 0.00415 0.00617 Alpha virt. eigenvalues -- 0.01071 0.01658 0.01892 0.02055 0.02406 Alpha virt. eigenvalues -- 0.02659 0.02996 0.03533 0.03978 0.04433 Alpha virt. eigenvalues -- 0.04729 0.04850 0.05094 0.05436 0.05669 Alpha virt. eigenvalues -- 0.05949 0.06283 0.06651 0.06723 0.06870 Alpha virt. eigenvalues -- 0.07057 0.07485 0.07820 0.08003 0.08174 Alpha virt. eigenvalues -- 0.08541 0.08874 0.09103 0.09447 0.09687 Alpha virt. eigenvalues -- 0.10563 0.10861 0.11331 0.11382 0.11761 Alpha virt. eigenvalues -- 0.11894 0.12504 0.13023 0.13191 0.13558 Alpha virt. eigenvalues -- 0.14334 0.15158 0.15742 0.15966 0.16819 Alpha virt. eigenvalues -- 0.17209 0.17251 0.18163 0.18625 0.18725 Alpha virt. eigenvalues -- 0.19174 0.19916 0.20459 0.20879 0.21183 Alpha virt. eigenvalues -- 0.21744 0.21944 0.23400 0.23477 0.24292 Alpha virt. eigenvalues -- 0.24864 0.25475 0.29257 0.29593 0.30757 Alpha virt. eigenvalues -- 0.31071 0.32125 0.32704 0.36019 0.38682 Alpha virt. eigenvalues -- 0.39547 0.40193 0.40805 0.41160 0.41427 Alpha virt. eigenvalues -- 0.41870 0.42371 0.43310 0.43627 0.43905 Alpha virt. eigenvalues -- 0.44601 0.44856 0.45045 0.45515 0.45640 Alpha virt. eigenvalues -- 0.46061 0.47078 0.47503 0.47846 0.48039 Alpha virt. eigenvalues -- 0.48293 0.48694 0.48835 0.49623 0.49972 Alpha virt. eigenvalues -- 0.50462 0.50895 0.51250 0.51465 0.51658 Alpha virt. eigenvalues -- 0.52633 0.53010 0.53453 0.54380 0.54738 Alpha virt. eigenvalues -- 0.55615 0.56234 0.56910 0.57286 0.57607 Alpha virt. eigenvalues -- 0.57780 0.58474 0.59625 0.60470 0.60965 Alpha virt. eigenvalues -- 0.61536 0.61887 0.62564 0.63743 0.64272 Alpha virt. eigenvalues -- 0.64604 0.66174 0.66733 0.67225 0.67668 Alpha virt. eigenvalues -- 0.68050 0.68216 0.69467 0.70171 0.70437 Alpha virt. eigenvalues -- 0.70982 0.71795 0.72519 0.72922 0.73130 Alpha virt. eigenvalues -- 0.73514 0.73989 0.74363 0.74697 0.74941 Alpha virt. eigenvalues -- 0.75552 0.75864 0.76220 0.76551 0.76776 Alpha virt. eigenvalues -- 0.76958 0.77268 0.77818 0.78162 0.78330 Alpha virt. eigenvalues -- 0.78785 0.79706 0.80207 0.80504 0.81262 Alpha virt. eigenvalues -- 0.81578 0.82037 0.82338 0.82528 0.82819 Alpha virt. eigenvalues -- 0.83251 0.84923 0.85458 0.85897 0.86354 Alpha virt. eigenvalues -- 0.87208 0.87468 0.88223 0.88395 0.88730 Alpha virt. eigenvalues -- 0.89082 0.89880 0.91013 0.91228 0.91882 Alpha virt. eigenvalues -- 0.92508 0.93127 0.93326 0.93940 0.94333 Alpha virt. eigenvalues -- 0.94784 0.94912 0.95584 0.96468 0.96751 Alpha virt. eigenvalues -- 0.97562 0.98611 0.99125 0.99813 1.00197 Alpha virt. eigenvalues -- 1.00689 1.01372 1.01884 1.02834 1.03357 Alpha virt. eigenvalues -- 1.04221 1.04894 1.05201 1.05472 1.06291 Alpha virt. eigenvalues -- 1.06791 1.07430 1.07894 1.08618 1.09022 Alpha virt. eigenvalues -- 1.09874 1.10685 1.11663 1.12323 1.13464 Alpha virt. eigenvalues -- 1.15503 1.15801 1.16015 1.16653 1.17798 Alpha virt. eigenvalues -- 1.18802 1.18996 1.19178 1.20320 1.20969 Alpha virt. eigenvalues -- 1.21712 1.22726 1.23580 1.25106 1.25368 Alpha virt. eigenvalues -- 1.26241 1.27204 1.27397 1.27973 1.28543 Alpha virt. eigenvalues -- 1.29129 1.30808 1.31034 1.32076 1.32430 Alpha virt. eigenvalues -- 1.32913 1.33065 1.34185 1.35140 1.35844 Alpha virt. eigenvalues -- 1.36404 1.37645 1.39109 1.39344 1.39986 Alpha virt. eigenvalues -- 1.40659 1.41141 1.41866 1.43888 1.44182 Alpha virt. eigenvalues -- 1.44850 1.45975 1.46975 1.47353 1.47922 Alpha virt. eigenvalues -- 1.49388 1.50048 1.50990 1.51996 1.52765 Alpha virt. eigenvalues -- 1.53228 1.54140 1.54719 1.55150 1.55515 Alpha virt. eigenvalues -- 1.56170 1.57240 1.57913 1.58695 1.59117 Alpha virt. eigenvalues -- 1.60411 1.60549 1.60858 1.62214 1.62658 Alpha virt. eigenvalues -- 1.63515 1.64252 1.65061 1.65198 1.65713 Alpha virt. eigenvalues -- 1.66121 1.67075 1.68041 1.68759 1.69202 Alpha virt. eigenvalues -- 1.69694 1.69899 1.70317 1.70953 1.71362 Alpha virt. eigenvalues -- 1.72165 1.72473 1.73054 1.73239 1.73682 Alpha virt. eigenvalues -- 1.74134 1.74775 1.75415 1.76163 1.77168 Alpha virt. eigenvalues -- 1.77392 1.77825 1.79011 1.79581 1.79965 Alpha virt. eigenvalues -- 1.80597 1.81305 1.81762 1.82324 1.83063 Alpha virt. eigenvalues -- 1.83779 1.84513 1.84783 1.86019 1.86456 Alpha virt. eigenvalues -- 1.86632 1.87486 1.87812 1.88231 1.89451 Alpha virt. eigenvalues -- 1.89864 1.90532 1.91281 1.91873 1.92422 Alpha virt. eigenvalues -- 1.93299 1.93938 1.94318 1.94994 1.95606 Alpha virt. eigenvalues -- 1.96747 1.97425 1.97655 1.97903 1.98466 Alpha virt. eigenvalues -- 1.99744 1.99818 2.00316 2.00524 2.01468 Alpha virt. eigenvalues -- 2.02572 2.03007 2.03063 2.03721 2.04483 Alpha virt. eigenvalues -- 2.04634 2.05613 2.07064 2.07159 2.07801 Alpha virt. eigenvalues -- 2.08793 2.08950 2.09101 2.10191 2.11900 Alpha virt. eigenvalues -- 2.12251 2.12872 2.13319 2.13575 2.14478 Alpha virt. eigenvalues -- 2.15095 2.15359 2.16575 2.17170 2.17554 Alpha virt. eigenvalues -- 2.18364 2.18879 2.19689 2.20769 2.21124 Alpha virt. eigenvalues -- 2.22106 2.24426 2.25767 2.26601 2.27439 Alpha virt. eigenvalues -- 2.30031 2.30648 2.32078 2.32785 2.33896 Alpha virt. eigenvalues -- 2.34982 2.35656 2.35871 2.37671 2.38721 Alpha virt. eigenvalues -- 2.38967 2.39747 2.40745 2.40986 2.41745 Alpha virt. eigenvalues -- 2.43003 2.43692 2.44104 2.44663 2.45399 Alpha virt. eigenvalues -- 2.47800 2.48415 2.48712 2.48936 2.50272 Alpha virt. eigenvalues -- 2.52014 2.52375 2.52632 2.54874 2.55455 Alpha virt. eigenvalues -- 2.56167 2.56487 2.57400 2.58064 2.58318 Alpha virt. eigenvalues -- 2.60436 2.61060 2.63182 2.63412 2.63539 Alpha virt. eigenvalues -- 2.64579 2.65707 2.68561 2.69021 2.69957 Alpha virt. eigenvalues -- 2.71690 2.72659 2.73509 2.74350 2.78593 Alpha virt. eigenvalues -- 2.79468 2.79841 2.80603 2.80937 2.81243 Alpha virt. eigenvalues -- 2.82757 2.84596 2.86863 2.87676 2.88110 Alpha virt. eigenvalues -- 2.89809 2.91910 2.92692 2.94155 2.94588 Alpha virt. eigenvalues -- 2.95115 2.96216 2.99140 2.99817 3.00941 Alpha virt. eigenvalues -- 3.01587 3.03976 3.07719 3.08580 3.14204 Alpha virt. eigenvalues -- 3.69873 3.70618 3.73457 3.74827 3.83616 Alpha virt. eigenvalues -- 3.84600 3.86037 3.86884 3.89862 3.93503 Alpha virt. eigenvalues -- 3.95505 3.98653 4.00074 4.03562 4.05588 Alpha virt. eigenvalues -- 4.11108 4.13095 4.15774 4.18500 4.18960 Alpha virt. eigenvalues -- 4.19664 4.20764 4.23975 4.25388 4.27808 Alpha virt. eigenvalues -- 4.30144 4.34666 4.35463 4.40699 4.45294 Alpha virt. eigenvalues -- 4.47463 4.50811 4.52397 4.54732 4.58738 Alpha virt. eigenvalues -- 4.60427 4.65483 4.73755 4.81212 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.269720 2 C 0.283952 3 C 0.106620 4 C 0.083047 5 C -0.233591 6 H 0.156686 7 H 0.153987 8 H 0.185026 9 H 0.199811 10 O -0.514949 11 O -0.546466 12 O -0.636966 13 H 0.441781 14 O -0.601418 15 H 0.400797 16 C 0.610778 17 O -0.405353 18 O -0.485014 19 C -0.241811 20 H 0.178492 21 H 0.199986 22 H 0.210048 23 C 0.043632 24 C 0.360291 25 C 0.042445 26 C 0.119346 27 C 0.053130 28 H 0.227994 29 H 0.178168 30 H 0.188892 31 H 0.201763 32 H 0.130877 33 O -0.554046 34 O -0.486483 35 O -0.662363 36 H 0.449545 37 O -0.619195 38 H 0.413164 39 C 0.650425 40 O -0.454038 41 O -0.488954 42 C -0.260134 43 H 0.200272 44 H 0.207581 45 H 0.199373 46 C 0.033141 47 C 0.340808 48 C 0.040483 49 C 0.146829 50 C 0.057740 51 H 0.181087 52 H 0.174677 53 H 0.153954 54 H 0.180393 55 H 0.152109 56 O -0.468140 57 O -0.626035 58 H 0.416867 59 O -0.645514 60 H 0.422569 61 O -0.666120 62 H 0.431022 63 C 0.676500 64 O -0.440900 65 O -0.492173 66 C -0.252061 67 H 0.172870 68 H 0.203536 69 H 0.199981 70 K 0.649527 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.269720 2 C 0.483763 3 C 0.263306 4 C 0.237034 5 C -0.048565 10 O -0.514949 11 O -0.546466 12 O -0.195184 14 O -0.200621 16 C 0.610778 17 O -0.405353 18 O -0.485014 19 C 0.346715 23 C 0.271626 24 C 0.491168 25 C 0.220613 26 C 0.308239 27 C 0.254893 33 O -0.554046 34 O -0.486483 35 O -0.212818 37 O -0.206031 39 C 0.650425 40 O -0.454038 41 O -0.488954 42 C 0.347093 46 C 0.214228 47 C 0.492917 48 C 0.215160 49 C 0.300783 50 C 0.238132 56 O -0.468140 57 O -0.209168 59 O -0.222945 61 O -0.235098 63 C 0.676500 64 O -0.440900 65 O -0.492173 66 C 0.324326 70 K 0.649527 APT charges: 1 1 C 0.322551 2 C 0.863934 3 C 0.331027 4 C 0.525495 5 C -0.220428 6 H -0.043322 7 H -0.061624 8 H 0.054741 9 H -0.001614 10 O -0.763098 11 O -0.862587 12 O -0.608658 13 H 0.346779 14 O -0.587258 15 H 0.264045 16 C 1.281732 17 O -0.847648 18 O -0.846460 19 C 0.453462 20 H -0.000884 21 H 0.013063 22 H 0.026666 23 C 0.327971 24 C 0.972543 25 C 0.283024 26 C 0.422137 27 C 0.394427 28 H 0.030362 29 H -0.013184 30 H -0.017008 31 H 0.014801 32 H -0.096832 33 O -0.789033 34 O -0.842435 35 O -0.699449 36 H 0.416373 37 O -0.588934 38 H 0.279154 39 C 1.026567 40 O -0.793279 41 O -0.737838 42 C 0.458376 43 H 0.020253 44 H 0.013792 45 H -0.008313 46 C 0.283062 47 C 0.872710 48 C 0.339628 49 C 0.403080 50 C 0.438335 51 H -0.002237 52 H -0.024034 53 H -0.045365 54 H 0.000375 55 H -0.079977 56 O -0.699719 57 O -0.660514 58 H 0.309767 59 O -0.624292 60 H 0.268271 61 O -0.675302 62 H 0.292859 63 C 1.148091 64 O -0.784965 65 O -0.829295 66 C 0.453993 67 H -0.023582 68 H 0.024423 69 H -0.001729 70 K 0.903026 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.322551 2 C 0.862320 3 C 0.287705 4 C 0.463872 5 C -0.165687 10 O -0.763098 11 O -0.862587 12 O -0.261879 14 O -0.323213 16 C 1.281732 17 O -0.847648 18 O -0.846460 19 C 0.492307 23 C 0.358333 24 C 0.875711 25 C 0.269840 26 C 0.405129 27 C 0.409228 33 O -0.789033 34 O -0.842435 35 O -0.283075 37 O -0.309780 39 C 1.026567 40 O -0.793279 41 O -0.737838 42 C 0.484109 46 C 0.280825 47 C 0.792733 48 C 0.315594 49 C 0.357715 50 C 0.438711 56 O -0.699719 57 O -0.350747 59 O -0.356021 61 O -0.382442 63 C 1.148091 64 O -0.784965 65 O -0.829295 66 C 0.453104 70 K 0.903026 Electronic spatial extent (au): = 20872.8095 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8594 Y= 1.0119 Z= 1.7728 Tot= 2.7612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -135.2956 YY= -207.8433 ZZ= -219.2875 XY= -10.1381 XZ= -21.8729 YZ= -22.6901 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 52.1798 YY= -20.3678 ZZ= -31.8120 XY= -10.1381 XZ= -21.8729 YZ= -22.6901 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 99.6349 YYY= -13.4413 ZZZ= 1.8846 XYY= 45.5812 XXY= -165.0272 XXZ= 190.6098 XZZ= 56.0866 YZZ= -37.9561 YYZ= -37.8449 XYZ= -42.0766 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13198.6429 YYYY= -4072.7002 ZZZZ= -4369.5195 XXXY= -500.6515 XXXZ= -439.0586 YYYX= -324.8626 YYYZ= 45.8885 ZZZX= -184.1486 ZZZY= -40.4485 XXYY= -3208.7660 XXZZ= -2995.4719 YYZZ= -1263.6812 XXYZ= -397.7319 YYXZ= -117.5948 ZZXY= 8.2539 N-N= 5.994696232937D+03 E-N=-1.846826566064D+04 KE= 2.752222416026D+03 Exact polarizability: 307.359 -2.537 260.486 5.613 -16.592 256.578 Approx polarizability: 390.918 2.048 386.928 4.210 -18.489 398.538 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 17 04:04:50 2014, MaxMem= 1048576000 cpu: 5.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Oct 17 04:04:51 2014, MaxMem= 1048576000 cpu: 5.2 (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 Fri Oct 17 04:04:51 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 Fri Oct 17 04:15:57 2014, MaxMem= 1048576000 cpu: 5314.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.31537859D-01 3.98098447D-01 6.97474921D-01 Polarizability= 3.07359241D+02-2.53712412D+00 2.60486104D+02 5.61317129D+00-1.65918131D+01 2.56578267D+02 Full mass-weighted force constant matrix: Low frequencies --- -3.8558 -0.0014 0.0012 0.0020 3.7588 6.6919 Low frequencies --- 12.9066 23.0890 28.2980 Diagonal vibrational polarizability: 305.6614878 224.4021050 248.4615877 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 -- 12.6262 23.0341 28.2878 Red. masses -- 7.2575 6.7422 6.5144 Frc consts -- 0.0007 0.0021 0.0031 IR Inten -- 0.4709 0.3346 1.9183 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.04 0.02 -0.01 0.02 0.04 0.02 0.04 2 6 0.01 0.01 -0.01 -0.01 0.05 -0.03 0.02 0.01 0.04 3 6 -0.01 0.04 0.04 0.02 0.11 0.00 0.00 0.01 0.05 4 6 0.03 0.03 0.08 0.10 0.11 0.04 0.03 0.01 0.03 5 6 0.07 -0.01 0.08 0.07 0.04 0.05 0.04 0.02 0.03 6 1 -0.01 0.05 0.07 0.00 0.16 -0.01 0.01 0.02 0.08 7 1 0.04 0.02 0.08 0.15 0.07 0.08 0.04 -0.01 0.02 8 1 0.09 -0.02 0.11 0.09 0.02 0.09 0.04 0.02 0.03 9 1 -0.01 0.02 -0.04 -0.05 0.06 -0.06 0.01 0.01 0.05 10 8 0.05 -0.03 0.00 -0.02 0.00 -0.02 0.05 0.02 0.05 11 8 0.00 0.01 -0.04 0.00 0.01 -0.01 0.02 0.00 0.00 12 8 -0.06 0.06 0.03 0.00 0.14 -0.01 -0.03 -0.02 0.05 13 1 -0.05 0.05 0.02 0.04 0.10 0.00 -0.02 -0.04 0.03 14 8 0.04 0.07 0.12 0.16 0.20 0.03 0.04 0.03 0.04 15 1 0.04 0.07 0.11 0.11 0.22 -0.02 0.04 0.04 0.03 16 6 0.12 -0.08 0.03 -0.01 -0.08 0.04 0.04 0.03 0.04 17 8 0.16 -0.11 0.02 -0.06 -0.10 0.00 0.04 0.04 0.04 18 8 0.12 -0.08 0.02 0.01 -0.12 0.09 0.03 0.05 0.04 19 6 0.15 -0.10 0.04 -0.09 -0.06 -0.06 0.05 0.03 0.05 20 1 0.13 -0.09 0.08 -0.05 -0.01 -0.07 0.04 0.01 0.04 21 1 0.14 -0.09 0.00 -0.10 -0.05 -0.08 0.06 0.02 0.05 22 1 0.19 -0.13 0.05 -0.12 -0.08 -0.08 0.05 0.03 0.05 23 6 -0.02 0.01 -0.07 0.03 -0.03 0.01 0.00 -0.04 -0.04 24 6 -0.04 0.03 -0.05 0.00 -0.03 0.03 -0.01 -0.01 -0.03 25 6 -0.02 0.02 -0.03 -0.02 -0.04 0.05 -0.01 -0.02 -0.01 26 6 -0.01 0.01 -0.07 -0.02 -0.02 0.03 -0.01 -0.02 0.00 27 6 -0.01 0.01 -0.05 0.01 -0.01 0.01 -0.01 -0.03 0.00 28 1 -0.03 0.01 -0.07 0.04 -0.06 0.03 -0.01 -0.08 -0.03 29 1 -0.03 0.03 -0.02 -0.04 -0.04 0.07 0.00 -0.01 0.00 30 1 0.02 0.03 -0.08 -0.02 -0.03 0.04 -0.01 -0.03 0.00 31 1 -0.03 0.01 -0.04 0.01 -0.01 0.00 -0.03 -0.04 0.01 32 1 -0.08 0.04 -0.07 0.00 -0.01 0.04 -0.02 0.01 -0.03 33 8 -0.01 0.02 -0.08 0.01 -0.03 0.02 0.00 -0.02 -0.06 34 8 -0.07 0.04 -0.01 0.00 -0.03 0.02 -0.01 -0.01 -0.02 35 8 0.01 0.02 -0.01 0.00 -0.07 0.06 -0.02 -0.03 -0.02 36 1 0.00 0.00 0.01 0.00 -0.06 0.08 -0.01 0.01 -0.02 37 8 -0.02 -0.02 -0.10 -0.05 0.00 0.02 -0.01 -0.02 0.00 38 1 0.00 -0.05 -0.06 -0.06 0.01 0.01 0.02 -0.02 0.02 39 6 -0.03 0.00 -0.07 0.07 -0.02 -0.02 0.01 -0.05 -0.09 40 8 -0.04 0.01 -0.08 0.11 -0.02 -0.05 0.08 -0.03 -0.18 41 8 -0.04 -0.01 -0.06 0.07 -0.01 -0.03 -0.03 -0.08 -0.04 42 6 -0.05 0.00 -0.08 0.15 -0.01 -0.07 0.10 -0.04 -0.23 43 1 -0.06 0.01 -0.08 0.18 -0.03 -0.08 0.12 -0.03 -0.28 44 1 -0.06 0.00 -0.08 0.17 -0.03 -0.07 0.09 -0.10 -0.23 45 1 -0.05 -0.01 -0.08 0.15 0.03 -0.09 0.10 -0.01 -0.22 46 6 -0.02 0.01 0.00 -0.05 0.01 -0.04 -0.02 0.01 0.06 47 6 -0.10 0.01 0.09 0.00 0.09 -0.05 -0.01 -0.04 0.02 48 6 -0.11 0.01 0.11 0.03 0.07 0.00 0.00 -0.02 -0.03 49 6 -0.05 -0.01 0.09 0.01 0.02 0.01 0.00 0.03 -0.03 50 6 -0.02 0.00 0.02 -0.02 -0.02 0.00 -0.01 0.02 0.00 51 1 0.02 -0.03 0.03 -0.07 0.02 -0.06 -0.03 0.04 0.07 52 1 -0.15 0.04 0.09 0.06 0.06 0.02 0.00 -0.05 -0.05 53 1 -0.01 -0.04 0.12 -0.02 0.02 -0.02 -0.01 0.06 -0.02 54 1 0.01 -0.01 0.01 -0.03 -0.05 0.00 -0.01 0.06 0.00 55 1 -0.15 0.03 0.10 0.03 0.12 -0.05 -0.01 -0.08 0.02 56 8 -0.08 0.03 0.02 -0.02 0.05 -0.04 -0.02 -0.05 0.05 57 8 -0.06 -0.02 0.13 -0.03 0.10 -0.08 -0.02 0.00 0.04 58 1 -0.07 -0.04 0.18 -0.01 0.12 -0.08 -0.01 0.01 0.01 59 8 -0.12 -0.01 0.18 0.05 0.10 -0.01 0.00 -0.02 -0.07 60 1 -0.17 0.00 0.20 0.08 0.13 0.00 0.01 -0.05 -0.08 61 8 -0.05 -0.01 0.10 0.02 0.00 0.05 0.01 0.04 -0.08 62 1 -0.06 -0.02 0.14 0.04 0.02 0.04 0.01 0.04 -0.09 63 6 0.01 0.03 -0.08 -0.08 -0.02 -0.03 -0.04 0.00 0.11 64 8 0.07 0.00 -0.11 -0.13 -0.06 -0.05 -0.02 0.09 0.17 65 8 -0.02 0.08 -0.11 -0.06 -0.02 -0.01 -0.06 -0.09 0.11 66 6 0.11 -0.06 -0.07 -0.17 -0.07 -0.08 0.00 0.19 0.20 67 1 0.11 -0.08 -0.03 -0.16 -0.09 -0.05 0.02 0.23 0.11 68 1 0.16 -0.08 -0.11 -0.21 -0.11 -0.09 0.01 0.25 0.25 69 1 0.11 -0.07 -0.04 -0.17 -0.04 -0.13 -0.01 0.17 0.25 70 19 0.02 0.01 -0.05 -0.04 -0.07 0.05 -0.10 0.00 -0.11 4 5 6 A A A Frequencies -- 31.7954 36.4492 39.7522 Red. masses -- 5.9089 6.2098 5.4651 Frc consts -- 0.0035 0.0049 0.0051 IR Inten -- 1.3141 2.0524 1.0541 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 -0.03 -0.03 0.02 0.04 0.03 0.01 2 6 0.03 -0.01 0.05 0.00 -0.02 0.02 0.05 -0.01 0.04 3 6 0.05 0.01 0.04 -0.02 -0.05 0.02 0.04 -0.03 0.03 4 6 0.10 0.02 0.01 -0.08 -0.05 0.03 0.01 -0.03 0.00 5 6 0.06 0.02 0.02 -0.06 -0.04 0.02 0.02 0.01 -0.01 6 1 0.04 0.04 0.07 0.00 -0.08 0.01 0.05 -0.05 0.04 7 1 0.15 -0.03 0.03 -0.13 0.00 0.00 -0.01 -0.02 -0.02 8 1 0.05 0.02 0.01 -0.09 -0.04 0.02 0.00 0.01 -0.02 9 1 0.01 -0.01 0.06 0.02 -0.02 0.02 0.05 -0.01 0.06 10 8 0.04 0.02 0.05 0.01 -0.02 0.02 0.06 0.03 0.04 11 8 0.05 -0.04 0.04 0.00 0.00 0.01 0.05 -0.01 0.02 12 8 0.02 -0.03 0.05 -0.01 -0.03 0.02 0.04 -0.05 0.03 13 1 -0.02 -0.01 0.00 0.00 -0.03 0.04 0.00 -0.02 0.02 14 8 0.15 0.07 -0.04 -0.13 -0.11 0.06 -0.01 -0.07 0.00 15 1 0.11 0.10 -0.07 -0.09 -0.15 0.09 0.00 -0.07 0.03 16 6 -0.03 0.02 0.06 -0.04 -0.03 0.02 0.02 0.07 0.02 17 8 -0.16 0.10 0.05 -0.11 0.03 0.03 0.01 0.09 0.03 18 8 0.04 -0.07 0.08 0.01 -0.09 0.02 0.01 0.08 0.01 19 6 -0.22 0.19 0.00 -0.16 0.09 0.01 0.02 0.08 0.04 20 1 -0.16 0.26 -0.02 -0.13 0.14 0.02 0.02 0.07 0.03 21 1 -0.28 0.17 0.00 -0.20 0.08 -0.02 0.03 0.08 0.05 22 1 -0.27 0.22 -0.02 -0.17 0.08 0.00 0.02 0.09 0.04 23 6 -0.01 -0.01 -0.04 -0.01 0.01 0.00 0.01 0.03 -0.02 24 6 0.01 -0.01 -0.05 0.00 0.00 -0.02 0.00 -0.01 -0.04 25 6 0.03 0.00 -0.06 0.00 0.01 -0.03 0.02 0.01 -0.08 26 6 0.03 -0.02 -0.06 0.00 0.01 -0.02 0.03 0.01 -0.11 27 6 0.01 -0.02 -0.01 -0.01 0.02 0.00 0.01 0.02 -0.03 28 1 -0.03 -0.01 -0.06 -0.01 0.01 0.00 0.00 0.05 -0.04 29 1 0.04 0.00 -0.06 0.00 0.00 -0.03 0.02 -0.01 -0.10 30 1 0.04 0.01 -0.09 0.00 0.02 -0.03 0.05 0.07 -0.16 31 1 -0.03 -0.01 0.02 -0.02 0.02 0.00 -0.02 0.05 -0.02 32 1 0.00 -0.02 -0.06 0.00 -0.01 -0.02 -0.01 -0.04 -0.06 33 8 0.02 -0.01 -0.06 -0.01 0.01 0.00 0.02 0.01 -0.03 34 8 0.00 0.00 -0.04 0.00 0.01 -0.02 -0.01 -0.03 -0.01 35 8 0.03 0.01 -0.06 0.00 0.02 -0.03 0.04 0.05 -0.07 36 1 0.03 0.02 -0.06 0.00 0.02 -0.03 0.04 0.04 -0.06 37 8 0.05 -0.07 -0.08 0.01 0.00 -0.03 0.03 -0.08 -0.16 38 1 0.07 -0.10 -0.04 0.01 -0.01 -0.02 0.09 -0.13 -0.08 39 6 -0.04 -0.03 -0.02 0.02 0.04 0.01 0.01 0.05 0.01 40 8 -0.14 -0.03 0.06 0.21 0.04 -0.13 0.06 0.04 -0.01 41 8 0.00 -0.04 -0.06 -0.10 0.06 0.12 -0.04 0.07 0.05 42 6 -0.18 -0.04 0.08 0.26 0.06 -0.13 0.07 0.05 0.02 43 1 -0.24 -0.03 0.13 0.39 0.04 -0.22 0.11 0.04 -0.01 44 1 -0.14 0.01 0.08 0.15 -0.01 -0.14 0.02 0.05 0.01 45 1 -0.19 -0.10 0.04 0.29 0.17 -0.02 0.08 0.08 0.06 46 6 0.00 0.01 -0.01 0.00 0.01 -0.03 -0.03 0.00 0.04 47 6 -0.04 0.00 0.02 -0.03 0.01 0.01 -0.04 -0.02 0.04 48 6 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.02 49 6 0.01 0.02 -0.01 -0.01 0.01 -0.01 0.01 0.01 0.01 50 6 0.01 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 0.01 51 1 0.01 0.01 0.02 0.02 -0.01 -0.01 -0.03 0.03 0.05 52 1 -0.03 -0.01 -0.03 -0.03 0.01 -0.01 -0.02 -0.03 0.00 53 1 0.02 0.03 0.00 0.00 0.01 0.00 0.02 0.03 0.03 54 1 0.02 0.02 -0.03 0.00 0.00 -0.02 0.02 0.00 0.01 55 1 -0.06 -0.01 0.03 -0.05 0.01 0.01 -0.05 -0.03 0.05 56 8 -0.04 0.00 0.00 -0.03 0.02 -0.02 -0.04 -0.02 0.04 57 8 -0.02 0.02 0.06 -0.02 0.01 0.03 -0.03 0.00 0.07 58 1 -0.02 0.02 0.06 -0.02 0.01 0.03 -0.02 0.01 0.07 59 8 -0.01 0.02 0.01 -0.02 0.01 0.02 -0.01 0.00 0.03 60 1 -0.02 0.01 0.01 -0.03 0.01 0.02 -0.02 -0.01 0.03 61 8 0.03 0.02 -0.04 0.00 0.01 -0.01 0.02 0.01 -0.02 62 1 0.03 0.03 -0.03 -0.01 0.01 0.00 0.02 0.01 -0.02 63 6 0.00 0.01 -0.03 0.02 0.03 -0.06 -0.06 -0.04 0.05 64 8 0.04 0.03 -0.02 0.09 0.05 -0.06 -0.16 -0.13 0.00 65 8 -0.03 0.00 -0.05 -0.01 0.05 -0.09 0.00 0.01 0.09 66 6 0.08 0.06 0.02 0.12 0.03 -0.03 -0.25 -0.21 -0.08 67 1 0.10 0.07 0.00 0.11 0.04 -0.03 -0.26 -0.25 0.01 68 1 0.11 0.08 0.02 0.17 0.05 -0.03 -0.33 -0.30 -0.12 69 1 0.07 0.05 0.07 0.12 0.00 0.01 -0.23 -0.15 -0.20 70 19 0.01 -0.11 0.01 0.05 -0.07 0.08 -0.01 0.01 -0.02 7 8 9 A A A Frequencies -- 49.8702 56.7401 59.8592 Red. masses -- 6.7061 8.7803 6.5202 Frc consts -- 0.0098 0.0167 0.0138 IR Inten -- 3.0802 0.8464 0.6847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.01 0.00 0.00 0.02 -0.01 -0.01 -0.01 2 6 -0.01 0.00 0.05 0.02 0.03 0.00 -0.03 0.01 -0.02 3 6 0.03 0.01 0.01 0.00 0.02 0.01 -0.02 0.02 -0.01 4 6 0.06 0.02 -0.03 -0.08 0.01 0.04 -0.02 0.02 0.00 5 6 0.03 0.05 -0.03 -0.04 0.00 0.04 -0.01 0.00 0.00 6 1 0.01 0.04 0.02 0.02 -0.03 -0.02 -0.03 0.02 -0.02 7 1 0.09 -0.02 -0.03 -0.13 0.07 0.02 -0.02 0.02 0.01 8 1 0.04 0.07 -0.06 -0.08 -0.01 0.05 0.01 0.00 0.01 9 1 -0.03 0.00 0.08 0.04 0.03 -0.01 -0.03 0.01 -0.03 10 8 -0.03 0.05 0.04 0.04 0.01 0.00 -0.03 0.00 -0.02 11 8 0.02 -0.04 0.07 0.02 0.05 -0.01 -0.03 0.01 -0.01 12 8 0.04 -0.04 0.02 0.03 0.07 0.00 -0.02 0.03 -0.01 13 1 0.01 -0.02 0.00 0.03 0.09 0.04 0.01 0.01 0.00 14 8 0.09 0.05 -0.09 -0.14 -0.07 0.10 -0.02 0.03 0.02 15 1 0.07 0.08 -0.09 -0.09 -0.11 0.13 -0.02 0.03 0.02 16 6 -0.07 0.11 0.02 0.02 0.00 0.01 0.02 -0.03 -0.01 17 8 0.05 -0.01 -0.01 0.00 0.03 0.03 0.01 -0.02 -0.01 18 8 -0.22 0.27 0.06 0.05 -0.03 -0.01 0.05 -0.05 -0.03 19 6 0.18 -0.18 -0.01 -0.02 0.06 0.04 -0.01 0.02 0.00 20 1 0.15 -0.35 -0.11 -0.03 0.10 0.08 -0.02 0.05 0.03 21 1 0.35 -0.18 0.10 -0.06 0.07 -0.01 -0.05 0.02 -0.02 22 1 0.14 -0.15 -0.02 0.01 0.03 0.04 0.01 0.01 0.01 23 6 -0.02 -0.02 0.02 0.05 0.01 0.01 0.01 -0.02 0.02 24 6 0.00 -0.04 -0.01 0.02 -0.05 0.01 0.03 -0.01 0.01 25 6 0.00 -0.03 -0.03 -0.02 -0.05 0.02 0.01 -0.01 0.02 26 6 -0.01 -0.03 -0.04 -0.02 0.00 -0.02 -0.01 -0.01 0.09 27 6 -0.02 -0.02 0.02 0.02 0.03 -0.01 0.00 -0.02 0.03 28 1 -0.03 -0.01 0.01 0.03 0.02 -0.01 0.01 -0.04 0.03 29 1 0.00 -0.04 -0.04 -0.06 -0.07 0.03 0.03 -0.01 0.01 30 1 -0.01 0.00 -0.06 -0.02 0.02 -0.04 -0.06 -0.07 0.14 31 1 -0.05 0.00 0.04 0.02 0.05 -0.02 0.02 -0.04 0.02 32 1 0.01 -0.06 -0.01 0.02 -0.02 0.02 0.07 -0.01 0.03 33 8 -0.01 -0.03 0.01 0.06 -0.04 0.01 0.00 -0.02 0.03 34 8 0.00 -0.05 -0.02 0.04 -0.10 0.00 0.05 -0.02 -0.04 35 8 0.00 -0.02 -0.03 0.02 -0.09 0.04 -0.05 -0.02 -0.02 36 1 0.00 -0.01 -0.04 0.01 -0.07 0.06 -0.02 0.03 -0.06 37 8 0.00 -0.07 -0.06 -0.06 -0.02 -0.06 0.02 0.09 0.18 38 1 0.01 -0.09 -0.03 0.01 -0.05 0.00 -0.04 0.16 0.08 39 6 0.00 0.00 0.04 0.06 0.04 0.07 0.01 -0.03 0.01 40 8 0.04 -0.01 0.03 0.04 0.00 0.17 0.00 -0.03 0.01 41 8 -0.03 0.03 0.06 0.08 0.10 0.04 0.03 -0.04 -0.01 42 6 0.08 0.01 0.05 0.07 0.05 0.23 0.00 -0.03 -0.01 43 1 0.13 -0.01 0.04 0.09 0.01 0.28 0.00 -0.03 -0.01 44 1 0.06 0.01 0.05 0.08 0.11 0.23 0.02 -0.04 0.00 45 1 0.09 0.06 0.07 0.07 0.06 0.22 0.00 -0.03 -0.02 46 6 -0.04 -0.01 -0.02 -0.03 -0.04 -0.03 -0.01 0.02 0.05 47 6 -0.07 0.01 0.01 -0.02 0.04 0.00 -0.11 -0.07 0.10 48 6 -0.02 0.00 -0.02 0.05 0.02 0.01 -0.01 -0.04 -0.08 49 6 0.00 0.01 -0.03 0.05 -0.03 0.01 0.05 0.07 -0.10 50 6 -0.02 -0.02 -0.03 0.02 -0.07 -0.01 0.02 0.04 -0.04 51 1 -0.01 -0.02 0.01 -0.02 -0.04 -0.01 0.05 0.05 0.14 52 1 -0.01 -0.03 -0.04 0.08 -0.02 0.01 -0.01 -0.16 -0.16 53 1 0.00 0.03 -0.02 0.04 -0.02 0.00 0.06 0.17 -0.03 54 1 -0.02 -0.02 -0.03 0.02 -0.09 -0.01 0.00 0.08 -0.03 55 1 -0.11 -0.01 0.02 -0.04 0.05 0.01 -0.23 -0.18 0.12 56 8 -0.08 -0.01 -0.01 -0.05 -0.01 -0.02 -0.12 -0.08 0.08 57 8 -0.06 0.05 0.06 -0.03 0.08 0.02 -0.06 0.04 0.27 58 1 -0.05 0.06 0.05 -0.01 0.10 0.02 -0.05 0.07 0.22 59 8 0.01 0.05 -0.02 0.09 0.08 0.02 0.04 0.04 -0.11 60 1 0.01 0.04 -0.02 0.11 0.10 0.02 0.02 -0.05 -0.14 61 8 0.03 0.01 -0.05 0.07 -0.04 0.03 0.12 0.10 -0.24 62 1 0.04 0.02 -0.06 0.09 -0.02 0.01 0.13 0.11 -0.27 63 6 -0.02 0.00 -0.07 -0.04 -0.07 -0.08 0.01 0.02 0.00 64 8 0.05 0.02 -0.07 0.03 -0.03 -0.07 0.02 -0.06 -0.06 65 8 -0.07 0.00 -0.11 -0.11 -0.11 -0.14 0.00 0.08 -0.02 66 6 0.12 0.05 0.00 0.14 0.06 0.03 0.02 -0.15 -0.06 67 1 0.15 0.06 -0.02 0.20 0.09 -0.02 0.04 -0.19 0.03 68 1 0.18 0.07 -0.01 0.19 0.09 0.03 0.02 -0.22 -0.12 69 1 0.10 0.03 0.07 0.09 0.06 0.14 0.02 -0.10 -0.08 70 19 -0.02 -0.07 0.09 -0.17 0.02 -0.21 0.02 0.03 -0.01 10 11 12 A A A Frequencies -- 70.3456 74.2208 82.3372 Red. masses -- 10.1183 8.3027 6.2035 Frc consts -- 0.0295 0.0269 0.0248 IR Inten -- 5.0502 3.5388 3.2124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.01 -0.03 -0.04 0.06 0.00 -0.01 -0.02 2 6 0.04 0.10 -0.02 0.06 0.01 0.04 -0.02 -0.03 0.00 3 6 -0.01 0.06 0.01 0.04 -0.02 0.05 0.01 -0.01 -0.02 4 6 -0.14 0.04 0.03 0.02 -0.02 0.05 0.05 -0.01 -0.03 5 6 -0.09 0.05 0.02 -0.06 -0.04 0.07 0.03 0.00 -0.03 6 1 0.02 -0.02 0.00 0.05 -0.04 0.05 -0.01 0.02 -0.03 7 1 -0.22 0.14 0.00 0.05 -0.02 0.10 0.09 -0.04 -0.02 8 1 -0.15 0.04 0.04 -0.15 -0.06 0.09 0.06 0.01 -0.04 9 1 0.06 0.10 -0.01 0.10 0.01 0.04 -0.02 -0.03 0.00 10 8 0.08 0.09 -0.01 0.07 -0.01 0.05 -0.04 -0.02 -0.01 11 8 0.02 0.13 -0.07 0.04 0.06 0.03 -0.01 -0.03 0.03 12 8 -0.01 0.09 0.00 0.04 -0.01 0.05 0.03 -0.03 -0.02 13 1 0.01 0.08 0.02 0.02 0.00 0.04 0.02 -0.02 -0.02 14 8 -0.23 -0.08 0.11 0.04 -0.02 -0.01 0.09 0.04 -0.08 15 1 -0.16 -0.15 0.18 0.02 -0.03 -0.07 0.06 0.07 -0.10 16 6 -0.03 0.08 0.01 -0.12 -0.04 0.09 0.04 -0.01 -0.03 17 8 0.00 0.03 0.00 -0.16 -0.07 0.05 0.06 0.00 -0.01 18 8 -0.08 0.12 0.04 -0.17 0.00 0.15 0.07 -0.03 -0.06 19 6 0.07 -0.06 -0.04 -0.08 -0.15 -0.04 0.03 0.03 0.03 20 1 0.05 -0.12 -0.06 -0.05 -0.23 -0.15 0.02 0.05 0.06 21 1 0.16 -0.04 -0.02 0.04 -0.15 0.04 -0.01 0.02 0.02 22 1 0.05 -0.08 -0.05 -0.18 -0.14 -0.08 0.07 0.04 0.05 23 6 0.05 0.00 -0.10 0.03 0.06 0.01 -0.02 -0.02 0.02 24 6 0.04 0.04 -0.07 0.06 0.07 -0.02 0.03 -0.01 0.00 25 6 0.01 0.00 0.01 0.05 0.07 -0.02 0.03 0.00 0.00 26 6 -0.01 0.04 0.05 0.05 0.06 0.03 0.02 -0.02 0.07 27 6 0.03 0.04 -0.03 0.04 0.06 0.03 0.00 -0.03 0.03 28 1 0.01 -0.04 -0.11 0.03 0.05 0.01 -0.03 -0.01 0.00 29 1 -0.02 0.02 0.05 0.08 0.08 -0.03 0.07 0.00 -0.02 30 1 -0.06 -0.02 0.10 0.01 0.04 0.05 -0.03 -0.07 0.12 31 1 0.03 0.01 -0.02 0.03 0.05 0.03 0.01 -0.06 0.04 32 1 0.01 0.09 -0.08 0.08 0.07 -0.01 0.05 -0.02 0.01 33 8 0.10 0.02 -0.14 0.04 0.08 0.00 0.00 -0.02 0.00 34 8 0.03 0.02 -0.04 0.07 0.04 -0.04 0.02 0.04 -0.03 35 8 0.00 -0.08 0.00 0.02 0.08 -0.04 -0.02 0.01 -0.04 36 1 0.01 -0.05 0.02 0.02 0.04 -0.07 -0.01 0.02 -0.08 37 8 -0.02 0.14 0.12 0.09 0.10 0.08 0.07 0.07 0.15 38 1 -0.01 0.20 0.06 0.09 0.12 0.06 0.00 0.13 0.06 39 6 0.03 -0.01 -0.09 0.02 0.04 -0.03 -0.01 0.01 0.07 40 8 -0.04 -0.02 -0.04 -0.02 0.06 -0.05 0.07 -0.02 0.08 41 8 0.06 -0.03 -0.12 0.04 -0.01 -0.04 -0.05 0.06 0.11 42 6 -0.11 -0.03 0.01 -0.04 0.03 -0.11 0.12 0.03 0.15 43 1 -0.17 -0.02 0.06 -0.10 0.06 -0.10 0.22 -0.02 0.12 44 1 -0.11 0.03 0.02 0.03 0.01 -0.11 0.04 0.03 0.14 45 1 -0.12 -0.11 0.01 -0.05 -0.01 -0.18 0.14 0.11 0.23 46 6 0.03 0.02 0.00 0.08 0.00 -0.05 0.00 0.05 -0.06 47 6 0.01 0.01 0.03 0.02 -0.05 -0.01 -0.04 0.00 -0.02 48 6 0.00 0.01 0.04 -0.03 -0.05 0.01 -0.13 0.01 0.02 49 6 0.05 0.01 0.02 0.05 -0.03 -0.02 -0.01 0.03 -0.02 50 6 0.06 0.02 -0.01 0.08 0.00 -0.05 0.01 0.04 -0.05 51 1 0.02 0.05 0.00 0.07 0.02 -0.05 -0.02 0.06 -0.09 52 1 -0.03 0.03 0.02 -0.10 0.01 -0.03 -0.22 0.09 -0.03 53 1 0.07 0.00 0.04 0.10 -0.03 0.02 0.04 0.04 0.04 54 1 0.09 0.01 -0.02 0.09 0.00 -0.05 0.00 0.03 -0.04 55 1 0.00 0.02 0.03 -0.01 -0.05 0.00 -0.07 0.02 -0.01 56 8 0.03 0.02 0.00 0.07 0.01 -0.05 0.02 0.07 -0.07 57 8 0.03 -0.01 0.04 0.07 -0.13 0.02 0.01 -0.10 -0.01 58 1 0.03 -0.01 0.07 0.05 -0.16 0.08 -0.01 -0.13 0.09 59 8 -0.01 -0.01 0.09 -0.08 -0.12 0.10 -0.20 -0.11 0.15 60 1 -0.05 0.00 0.10 -0.16 -0.12 0.11 -0.31 -0.10 0.18 61 8 0.04 0.01 0.02 0.04 -0.01 -0.06 0.00 0.05 -0.08 62 1 0.02 0.00 0.05 0.00 -0.04 0.00 -0.05 0.02 0.03 63 6 -0.01 -0.02 0.02 0.02 -0.06 -0.06 -0.03 0.03 -0.02 64 8 -0.06 -0.02 0.02 -0.01 -0.08 -0.08 -0.08 0.05 0.00 65 8 0.00 -0.05 0.03 -0.01 -0.11 -0.08 -0.01 -0.01 0.00 66 6 -0.09 0.00 -0.01 0.00 -0.04 -0.07 -0.11 0.13 -0.02 67 1 -0.07 0.00 0.00 0.06 -0.04 -0.05 -0.09 0.15 -0.06 68 1 -0.14 -0.02 0.00 -0.03 -0.07 -0.08 -0.15 0.14 0.02 69 1 -0.09 0.04 -0.04 -0.02 0.02 -0.06 -0.11 0.14 -0.03 70 19 0.07 -0.30 0.00 -0.16 0.11 -0.01 0.00 -0.08 -0.09 13 14 15 A A A Frequencies -- 94.6291 98.5194 103.8813 Red. masses -- 7.7026 3.9339 1.4771 Frc consts -- 0.0406 0.0225 0.0094 IR Inten -- 9.2608 5.7489 2.2218 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 -0.02 -0.08 -0.04 0.04 -0.02 0.00 0.00 2 6 0.03 0.01 -0.02 0.02 -0.01 0.03 -0.01 0.01 -0.01 3 6 0.03 0.01 -0.01 0.02 -0.03 0.00 -0.01 0.01 -0.01 4 6 -0.02 0.01 0.01 -0.02 -0.04 0.02 -0.01 0.01 0.00 5 6 0.11 0.03 -0.02 -0.13 -0.06 0.05 -0.02 0.01 0.00 6 1 0.04 -0.01 -0.04 0.02 -0.05 -0.05 -0.01 0.01 -0.01 7 1 -0.13 0.08 -0.09 0.04 -0.04 0.11 0.00 0.01 0.01 8 1 0.13 0.04 -0.03 -0.18 -0.07 0.05 -0.01 0.01 0.00 9 1 0.01 0.00 -0.01 0.04 -0.01 0.02 -0.02 0.01 -0.01 10 8 0.06 0.02 -0.02 0.00 -0.03 0.03 -0.03 0.00 -0.01 11 8 0.03 -0.02 -0.04 0.00 0.03 0.03 0.00 -0.01 0.01 12 8 0.05 0.04 -0.02 0.10 0.00 0.01 -0.02 0.02 -0.01 13 1 0.09 0.02 0.01 0.04 0.07 0.03 0.00 0.00 -0.01 14 8 -0.14 -0.09 0.16 0.03 -0.03 -0.10 0.00 0.02 -0.01 15 1 -0.04 -0.13 0.30 -0.01 -0.03 -0.19 -0.01 0.02 -0.03 16 6 0.05 0.03 -0.01 -0.02 -0.01 0.02 0.00 0.00 -0.01 17 8 0.00 0.03 -0.04 0.04 0.01 0.07 0.05 -0.04 -0.01 18 8 0.03 0.04 0.04 -0.01 -0.01 -0.05 -0.02 0.03 -0.02 19 6 -0.02 0.07 -0.09 0.02 0.01 0.16 -0.02 0.04 0.02 20 1 0.01 0.11 -0.09 -0.12 0.11 0.41 -0.22 0.31 0.49 21 1 -0.04 0.07 -0.11 -0.06 0.10 -0.07 -0.19 0.22 -0.46 22 1 -0.05 0.05 -0.10 0.24 -0.17 0.21 0.33 -0.36 0.09 23 6 0.05 -0.05 0.00 0.01 0.02 0.02 -0.01 0.00 0.00 24 6 0.00 -0.05 0.01 -0.02 0.01 0.02 0.02 0.00 -0.01 25 6 0.00 -0.06 0.02 -0.02 0.01 0.01 0.01 0.00 -0.01 26 6 0.00 -0.05 -0.02 -0.02 0.02 -0.01 0.01 0.00 -0.01 27 6 0.03 -0.04 -0.03 -0.01 0.03 0.01 0.00 0.00 0.00 28 1 0.08 -0.05 0.02 0.02 -0.02 0.04 -0.01 0.01 0.00 29 1 -0.02 -0.06 0.03 -0.03 0.00 0.01 0.01 0.00 -0.01 30 1 0.03 -0.04 -0.03 -0.01 0.04 -0.03 0.01 0.01 -0.02 31 1 0.04 -0.03 -0.04 -0.02 0.05 0.02 0.00 0.00 0.01 32 1 0.02 -0.05 0.03 -0.02 0.00 0.02 0.02 0.00 -0.01 33 8 -0.01 -0.05 0.03 -0.01 0.01 0.03 0.01 0.00 0.00 34 8 0.02 -0.05 -0.03 -0.02 0.00 0.02 0.02 -0.01 -0.02 35 8 0.01 -0.09 0.03 -0.02 0.01 0.02 0.01 0.00 -0.01 36 1 0.02 -0.06 0.04 -0.02 0.01 0.01 0.01 -0.01 0.00 37 8 -0.04 -0.07 -0.06 -0.03 -0.02 -0.04 0.01 -0.01 -0.01 38 1 0.00 -0.09 -0.03 0.01 -0.04 0.01 0.00 -0.01 -0.01 39 6 0.07 -0.05 -0.03 0.07 0.03 -0.05 -0.02 0.00 0.01 40 8 0.00 -0.07 0.05 -0.02 0.01 0.04 0.00 0.01 -0.02 41 8 0.15 -0.04 -0.11 0.20 0.04 -0.18 -0.04 -0.02 0.03 42 6 0.02 -0.06 0.04 0.08 0.02 -0.04 -0.03 -0.01 -0.02 43 1 -0.04 -0.07 0.11 -0.07 0.02 0.15 -0.02 0.00 -0.06 44 1 0.11 -0.02 0.05 0.38 0.09 0.00 -0.08 -0.03 -0.03 45 1 0.00 -0.09 -0.05 0.02 -0.03 -0.33 -0.02 -0.01 0.02 46 6 -0.05 0.01 -0.07 -0.02 0.01 0.00 0.01 -0.01 -0.01 47 6 -0.08 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.01 0.01 48 6 -0.10 0.00 -0.01 -0.03 -0.01 -0.02 0.02 0.00 0.01 49 6 0.00 0.02 -0.05 -0.04 0.01 -0.02 0.03 0.00 0.01 50 6 -0.02 -0.01 -0.05 -0.03 0.01 0.00 0.03 -0.01 -0.01 51 1 -0.06 0.01 -0.09 -0.02 0.00 0.00 0.01 0.00 -0.01 52 1 -0.17 0.04 -0.06 -0.04 0.00 -0.02 0.01 0.00 0.01 53 1 0.03 0.06 0.01 -0.04 0.01 -0.02 0.04 0.00 0.01 54 1 -0.04 -0.03 -0.05 -0.05 0.01 0.01 0.04 -0.02 -0.01 55 1 -0.11 0.01 -0.02 -0.01 -0.02 -0.02 -0.01 0.01 0.01 56 8 -0.04 0.03 -0.07 -0.02 0.00 0.00 0.01 0.00 -0.01 57 8 -0.04 -0.05 0.01 -0.02 -0.01 -0.02 0.02 0.00 0.02 58 1 -0.04 -0.06 0.08 -0.03 -0.02 -0.03 0.02 0.00 0.03 59 8 -0.13 -0.06 0.09 -0.04 -0.02 -0.03 0.02 0.01 0.03 60 1 -0.22 -0.06 0.11 -0.04 -0.02 -0.04 0.01 0.01 0.04 61 8 0.06 0.02 -0.10 -0.03 0.01 -0.03 0.04 -0.01 0.00 62 1 0.04 0.02 -0.01 -0.03 0.01 -0.03 0.04 0.00 0.01 63 6 -0.05 0.01 -0.04 -0.01 0.03 0.00 0.00 -0.03 -0.01 64 8 -0.08 0.06 0.00 0.01 0.03 0.00 -0.02 -0.03 -0.01 65 8 -0.03 -0.02 -0.01 0.00 0.05 0.00 -0.01 -0.05 -0.01 66 6 -0.07 0.17 0.01 0.00 0.00 -0.01 0.00 0.02 0.01 67 1 -0.04 0.21 -0.07 -0.03 -0.01 -0.01 0.04 0.04 -0.01 68 1 -0.08 0.22 0.06 0.01 0.00 -0.01 -0.02 0.02 0.01 69 1 -0.08 0.16 0.05 0.01 -0.02 -0.02 -0.02 0.05 0.03 70 19 0.02 0.15 0.17 0.02 -0.03 0.00 -0.01 0.01 0.03 16 17 18 A A A Frequencies -- 109.5605 111.7554 117.2426 Red. masses -- 6.4640 3.3159 4.9624 Frc consts -- 0.0457 0.0244 0.0402 IR Inten -- 0.8388 7.5947 0.6261 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.01 -0.09 -0.02 0.01 -0.05 -0.01 0.03 2 6 0.07 -0.01 -0.02 -0.04 0.01 0.00 0.01 0.02 0.01 3 6 -0.03 -0.09 0.05 -0.03 0.02 -0.01 0.00 0.02 0.02 4 6 0.03 -0.08 -0.01 -0.04 0.02 0.01 -0.02 0.02 0.03 5 6 -0.06 -0.08 0.01 -0.12 -0.01 0.03 -0.07 -0.01 0.04 6 1 -0.01 -0.09 0.14 -0.03 0.02 -0.02 0.01 0.01 0.03 7 1 0.13 -0.17 0.05 0.01 0.01 0.08 0.01 0.02 0.07 8 1 -0.16 -0.09 0.01 -0.13 -0.02 0.04 -0.12 -0.02 0.06 9 1 0.14 -0.01 0.00 -0.04 0.02 -0.02 0.00 0.02 0.00 10 8 0.20 -0.01 0.01 -0.07 -0.01 -0.01 0.01 0.01 0.01 11 8 -0.01 0.12 -0.16 -0.02 0.00 0.03 0.02 0.01 0.01 12 8 -0.12 -0.15 0.04 -0.03 0.05 -0.01 -0.01 0.03 0.02 13 1 -0.17 -0.13 -0.01 -0.02 0.05 0.00 -0.02 0.03 0.02 14 8 0.14 0.01 -0.15 0.01 0.05 -0.07 0.00 0.02 -0.02 15 1 0.05 0.03 -0.29 -0.04 0.04 -0.16 -0.02 0.01 -0.06 16 6 0.03 0.00 0.01 -0.01 -0.02 -0.01 -0.07 -0.01 0.03 17 8 0.00 0.03 0.03 0.00 0.05 0.04 -0.07 -0.04 0.02 18 8 0.04 -0.01 0.01 0.04 -0.06 -0.09 -0.10 0.01 0.05 19 6 0.02 0.01 0.00 0.04 -0.01 0.12 -0.04 -0.08 -0.02 20 1 -0.02 0.05 0.08 0.17 -0.24 -0.22 -0.12 -0.02 0.12 21 1 0.02 0.06 -0.09 0.15 -0.18 0.52 -0.03 0.01 -0.19 22 1 0.07 -0.08 0.01 -0.17 0.34 0.10 0.06 -0.25 -0.02 23 6 0.05 0.02 -0.09 -0.01 0.01 0.01 0.01 -0.05 -0.04 24 6 -0.02 0.01 -0.04 0.02 0.00 -0.02 0.00 0.00 -0.01 25 6 -0.06 -0.02 0.02 -0.01 -0.01 0.00 -0.03 -0.04 0.07 26 6 -0.06 0.03 0.02 -0.02 0.01 -0.03 -0.02 -0.03 -0.01 27 6 0.02 0.04 -0.09 -0.02 0.01 0.01 0.00 -0.02 0.00 28 1 0.04 0.02 -0.09 -0.03 -0.01 0.00 -0.02 -0.07 -0.06 29 1 -0.10 -0.01 0.06 -0.05 -0.01 0.02 -0.08 -0.02 0.12 30 1 -0.10 -0.05 0.08 0.00 0.04 -0.06 0.04 0.02 -0.04 31 1 0.05 0.03 -0.11 -0.03 0.03 0.01 -0.02 -0.03 0.02 32 1 -0.05 0.07 -0.05 0.04 0.02 0.00 -0.02 0.07 -0.01 33 8 0.05 0.01 -0.08 0.01 0.00 -0.01 0.05 -0.03 -0.07 34 8 -0.01 -0.04 -0.02 0.05 -0.03 -0.05 0.01 0.02 -0.02 35 8 -0.04 -0.12 0.02 0.02 -0.06 0.02 0.01 -0.13 0.09 36 1 -0.04 -0.09 0.05 0.01 -0.04 0.04 0.02 -0.07 0.13 37 8 -0.10 0.15 0.07 -0.04 -0.05 -0.08 -0.09 -0.11 -0.10 38 1 -0.01 0.20 0.06 -0.03 -0.08 -0.04 -0.02 -0.17 0.00 39 6 0.03 0.04 -0.04 -0.02 0.00 0.00 0.01 -0.04 -0.01 40 8 0.08 0.02 -0.03 -0.01 0.02 -0.03 0.05 -0.05 -0.01 41 8 -0.03 0.06 0.02 -0.03 -0.01 0.02 -0.04 -0.01 0.03 42 6 -0.02 0.03 0.13 -0.03 0.00 -0.04 0.00 -0.03 0.10 43 1 0.05 0.02 0.07 -0.05 0.01 -0.05 0.14 -0.05 -0.03 44 1 -0.22 0.08 0.10 -0.03 -0.01 -0.04 -0.24 -0.06 0.07 45 1 0.01 0.01 0.31 -0.04 -0.03 -0.05 0.05 0.03 0.33 46 6 -0.03 -0.03 -0.02 0.03 -0.01 -0.04 0.02 0.03 -0.01 47 6 -0.04 0.00 0.00 0.01 0.02 0.02 0.02 0.00 0.00 48 6 0.00 -0.01 0.00 0.03 0.01 0.02 -0.01 0.02 -0.01 49 6 -0.01 -0.03 0.00 0.07 0.00 0.00 0.02 0.05 -0.02 50 6 -0.01 -0.03 -0.02 0.05 -0.02 -0.03 0.01 0.03 -0.01 51 1 -0.02 -0.02 0.00 0.02 0.01 -0.04 0.02 0.02 -0.02 52 1 0.02 -0.03 0.00 0.00 0.02 0.00 -0.05 0.04 -0.03 53 1 -0.01 -0.05 -0.01 0.08 0.02 0.03 0.02 0.08 0.01 54 1 0.00 -0.05 -0.02 0.08 -0.04 -0.04 0.01 0.04 -0.01 55 1 -0.05 0.00 0.00 -0.04 0.02 0.03 0.01 0.00 0.00 56 8 -0.06 -0.03 -0.01 0.02 0.02 -0.03 0.04 0.03 -0.01 57 8 -0.05 0.03 0.01 0.04 0.01 0.07 0.04 -0.02 0.01 58 1 -0.03 0.05 0.00 0.04 0.01 0.10 0.03 -0.04 0.02 59 8 0.03 0.03 -0.01 0.03 0.02 0.08 -0.05 -0.03 0.01 60 1 0.05 0.04 -0.01 -0.01 0.02 0.09 -0.08 -0.05 0.01 61 8 -0.02 -0.04 0.03 0.10 0.00 -0.02 0.07 0.05 -0.06 62 1 -0.01 -0.03 0.01 0.10 0.00 0.01 0.06 0.06 -0.01 63 6 -0.03 -0.02 -0.01 0.00 -0.04 -0.02 0.06 0.09 0.03 64 8 -0.02 0.02 0.02 -0.05 -0.03 0.00 0.11 0.17 0.08 65 8 -0.03 -0.04 0.00 0.02 -0.07 0.00 0.08 0.10 0.04 66 6 -0.02 0.04 0.02 -0.03 0.08 0.01 -0.05 -0.08 -0.07 67 1 -0.03 0.05 -0.01 0.03 0.11 -0.03 -0.30 -0.13 -0.02 68 1 -0.01 0.06 0.04 -0.07 0.09 0.04 -0.04 -0.06 -0.06 69 1 -0.02 0.02 0.03 -0.06 0.12 0.04 0.07 -0.23 -0.25 70 19 0.02 0.05 0.09 0.04 0.02 0.03 0.03 0.05 -0.08 19 20 21 A A A Frequencies -- 128.0663 131.2315 136.9096 Red. masses -- 6.7447 2.5113 2.8812 Frc consts -- 0.0652 0.0255 0.0318 IR Inten -- 0.0954 1.9418 5.5783 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 -0.02 -0.03 0.02 0.01 0.00 0.04 0.00 2 6 0.03 0.01 0.02 0.05 0.03 0.01 0.01 0.01 0.03 3 6 0.01 -0.05 0.02 0.08 0.03 -0.04 0.03 0.00 -0.01 4 6 0.03 -0.03 -0.05 0.00 0.02 -0.01 0.01 0.00 -0.02 5 6 0.07 0.03 -0.05 -0.05 0.01 0.01 0.01 0.03 -0.02 6 1 0.01 -0.04 0.06 0.08 0.00 -0.11 0.03 -0.01 -0.03 7 1 0.01 -0.06 -0.09 -0.01 0.07 0.03 -0.01 0.01 -0.03 8 1 0.08 0.05 -0.09 -0.07 0.01 0.01 0.02 0.04 -0.04 9 1 0.08 0.00 0.04 0.05 0.03 0.01 0.02 0.01 0.04 10 8 0.03 0.03 0.02 0.00 0.03 0.00 -0.03 0.03 0.01 11 8 0.00 0.07 0.02 0.06 0.02 0.05 0.02 0.01 0.06 12 8 -0.02 -0.12 0.02 0.18 0.06 -0.03 0.07 -0.02 0.00 13 1 -0.04 -0.12 -0.02 0.19 0.08 0.02 0.06 0.00 0.00 14 8 0.02 -0.05 -0.04 -0.01 -0.03 -0.04 -0.01 -0.03 -0.03 15 1 0.03 -0.04 -0.02 -0.01 -0.08 -0.08 0.00 -0.05 -0.03 16 6 0.06 0.01 -0.02 0.01 -0.01 0.00 0.03 0.00 -0.01 17 8 0.06 -0.06 -0.07 0.03 -0.01 0.00 0.05 -0.05 -0.04 18 8 0.07 -0.02 0.02 0.05 -0.04 -0.02 0.05 -0.03 0.01 19 6 0.01 0.02 -0.11 0.02 0.00 0.03 0.00 0.02 -0.04 20 1 0.06 0.08 -0.13 0.03 -0.01 0.00 0.04 0.05 -0.07 21 1 -0.05 0.01 -0.12 0.01 -0.02 0.07 -0.05 -0.02 0.00 22 1 -0.04 0.04 -0.13 0.00 0.05 0.03 -0.04 0.07 -0.04 23 6 0.03 0.08 0.07 0.02 0.00 -0.01 -0.01 0.02 0.01 24 6 -0.03 0.08 0.13 -0.01 0.01 0.01 0.01 0.00 -0.02 25 6 -0.08 0.04 0.18 0.00 0.00 0.02 -0.01 -0.01 -0.01 26 6 -0.04 0.06 0.03 0.01 0.00 0.02 -0.01 0.01 0.01 27 6 0.01 0.08 0.03 0.02 0.01 0.03 -0.01 0.02 0.03 28 1 0.06 0.09 0.10 0.01 -0.01 -0.01 -0.04 0.01 -0.01 29 1 -0.14 0.05 0.23 0.01 0.02 0.03 -0.01 0.00 -0.01 30 1 0.08 0.14 -0.03 0.01 0.00 0.02 -0.04 0.01 0.01 31 1 0.03 0.10 0.02 0.00 0.01 0.05 -0.03 0.03 0.04 32 1 -0.01 0.15 0.16 -0.03 0.03 -0.01 0.00 0.01 -0.02 33 8 -0.02 0.07 0.11 0.03 0.01 -0.02 0.03 0.01 -0.02 34 8 0.02 0.02 0.05 -0.02 0.00 0.02 0.01 -0.04 -0.02 35 8 0.00 -0.01 0.23 0.00 0.00 0.02 -0.01 -0.02 -0.02 36 1 -0.01 -0.02 0.26 0.00 -0.01 0.01 -0.02 -0.03 -0.02 37 8 -0.18 -0.07 -0.14 0.01 0.00 0.02 0.00 0.02 0.03 38 1 -0.04 -0.18 0.03 0.02 0.00 0.02 0.02 0.03 0.03 39 6 0.01 0.06 0.04 0.01 -0.01 -0.01 -0.02 0.02 0.02 40 8 -0.01 0.10 -0.03 0.02 0.01 -0.06 -0.01 0.03 -0.01 41 8 -0.01 0.00 0.06 -0.03 -0.03 0.02 -0.04 0.02 0.04 42 6 -0.09 0.04 -0.08 -0.09 -0.02 0.01 -0.03 0.01 -0.05 43 1 -0.17 0.09 -0.07 0.20 0.00 -0.34 -0.32 0.03 0.23 44 1 -0.04 0.03 -0.08 -0.57 -0.19 -0.05 0.34 0.17 0.00 45 1 -0.10 -0.04 -0.13 0.02 0.12 0.49 -0.11 -0.19 -0.41 46 6 0.01 0.02 -0.01 -0.03 -0.01 0.01 -0.02 -0.03 -0.04 47 6 0.01 -0.03 0.00 -0.03 -0.02 -0.01 -0.03 0.00 0.00 48 6 -0.02 -0.01 -0.04 -0.02 -0.02 -0.02 0.01 -0.01 0.01 49 6 0.01 0.04 -0.05 -0.03 -0.01 -0.01 0.01 -0.03 0.00 50 6 -0.01 0.02 0.00 -0.03 0.00 0.01 0.01 -0.04 -0.02 51 1 0.00 0.01 -0.03 -0.02 -0.01 0.02 -0.01 -0.02 -0.03 52 1 -0.05 -0.01 -0.06 -0.01 -0.03 -0.01 0.01 -0.02 0.00 53 1 0.00 0.10 -0.01 -0.04 -0.02 -0.02 0.02 -0.05 0.00 54 1 -0.06 0.02 0.02 -0.04 0.00 0.01 0.02 -0.06 -0.03 55 1 -0.02 -0.05 0.00 -0.01 -0.02 -0.02 -0.05 0.01 0.00 56 8 0.04 0.01 -0.02 -0.04 -0.02 0.01 -0.04 -0.02 -0.03 57 8 0.04 -0.06 0.03 -0.04 0.00 -0.03 -0.03 0.02 0.02 58 1 0.02 -0.08 0.03 -0.04 0.00 -0.05 -0.01 0.03 0.03 59 8 -0.05 -0.05 -0.04 -0.02 -0.01 -0.04 0.03 0.02 0.03 60 1 -0.07 -0.09 -0.06 0.00 -0.01 -0.04 0.02 0.04 0.04 61 8 0.08 0.05 -0.11 -0.04 -0.01 0.00 0.01 -0.04 0.02 62 1 0.08 0.06 -0.07 -0.04 -0.01 -0.01 0.01 -0.04 0.01 63 6 -0.01 -0.01 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.01 64 8 -0.04 -0.07 -0.06 -0.01 0.00 0.00 0.09 0.17 0.09 65 8 -0.01 -0.01 -0.03 -0.04 0.00 -0.02 -0.03 -0.07 -0.02 66 6 0.02 0.02 -0.01 0.01 -0.01 0.01 -0.07 -0.06 -0.06 67 1 0.14 0.04 -0.01 0.01 -0.01 0.01 -0.38 -0.09 -0.06 68 1 0.00 -0.01 -0.03 0.02 0.00 0.00 -0.02 0.03 0.00 69 1 -0.03 0.11 0.05 0.01 -0.01 0.02 0.08 -0.29 -0.22 70 19 -0.02 -0.10 -0.02 -0.02 0.01 0.03 -0.03 0.00 0.02 22 23 24 A A A Frequencies -- 138.8209 144.9234 150.8255 Red. masses -- 4.9491 2.4257 5.4517 Frc consts -- 0.0562 0.0300 0.0731 IR Inten -- 8.7577 2.8414 3.7147 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.02 0.01 0.00 0.00 0.05 -0.13 -0.02 2 6 -0.02 -0.02 -0.08 -0.03 -0.02 0.03 0.01 -0.05 -0.07 3 6 -0.05 0.00 -0.02 -0.02 -0.03 0.01 0.05 0.00 -0.07 4 6 0.00 0.00 0.01 0.01 -0.02 -0.01 0.07 -0.02 0.00 5 6 0.02 -0.05 0.00 0.06 0.01 -0.02 0.13 -0.09 -0.01 6 1 -0.04 0.01 0.01 -0.03 -0.01 0.02 0.03 0.01 -0.15 7 1 0.01 -0.02 0.00 0.00 -0.04 -0.05 0.03 0.01 -0.02 8 1 0.03 -0.06 0.03 0.11 0.02 -0.05 0.19 -0.09 0.02 9 1 -0.03 -0.01 -0.10 -0.02 -0.03 0.03 0.02 -0.04 -0.11 10 8 0.03 -0.05 -0.05 -0.05 -0.01 0.02 -0.01 -0.12 -0.05 11 8 -0.03 0.00 -0.10 -0.03 -0.01 0.04 0.00 -0.02 -0.03 12 8 -0.12 0.03 -0.04 -0.01 -0.06 0.02 0.13 0.06 -0.07 13 1 -0.06 -0.02 -0.03 -0.07 -0.03 -0.01 0.17 0.06 -0.01 14 8 0.02 0.05 0.05 0.00 -0.02 0.02 0.04 0.01 0.14 15 1 0.00 0.06 0.04 0.02 0.02 0.09 0.08 0.02 0.22 16 6 0.01 0.01 -0.02 0.01 0.00 0.00 -0.03 -0.02 0.00 17 8 0.01 0.11 0.05 0.02 -0.04 -0.02 -0.10 0.14 0.08 18 8 -0.01 0.05 -0.07 -0.01 0.01 0.02 -0.09 0.06 -0.04 19 6 0.04 0.06 0.12 -0.02 0.01 -0.01 0.02 -0.02 0.11 20 1 0.02 -0.02 0.08 0.01 0.04 -0.03 -0.09 -0.09 0.17 21 1 0.07 0.03 0.20 -0.06 -0.01 0.01 0.11 0.04 0.06 22 1 0.04 0.13 0.14 -0.04 0.05 -0.01 0.10 -0.11 0.12 23 6 0.05 0.02 0.05 -0.04 0.02 0.01 0.00 0.01 -0.02 24 6 0.01 -0.03 0.06 0.00 0.02 -0.01 -0.02 0.05 0.02 25 6 0.03 0.02 0.00 -0.02 0.02 -0.01 -0.02 0.02 0.07 26 6 0.04 0.01 -0.02 -0.03 0.02 0.00 0.00 0.00 0.02 27 6 0.04 0.00 -0.05 -0.04 0.02 0.02 0.02 0.00 -0.02 28 1 0.12 0.05 0.10 -0.04 -0.01 0.01 0.01 0.03 -0.02 29 1 0.04 -0.01 -0.04 -0.02 0.02 -0.01 -0.03 0.04 0.10 30 1 0.05 0.00 -0.02 -0.03 0.03 0.00 0.04 -0.01 0.04 31 1 0.10 0.02 -0.10 -0.04 0.02 0.02 0.03 -0.02 -0.03 32 1 0.04 -0.08 0.08 0.01 0.02 0.00 -0.03 0.08 0.02 33 8 -0.05 0.00 0.13 -0.02 0.02 0.00 0.00 0.03 -0.02 34 8 0.02 -0.04 0.04 0.01 0.01 -0.03 -0.02 0.05 0.01 35 8 0.05 0.09 0.01 -0.02 0.01 -0.01 0.00 -0.02 0.08 36 1 0.04 0.04 0.00 -0.03 0.00 -0.01 -0.01 -0.04 0.09 37 8 0.03 0.02 -0.02 -0.02 0.01 0.00 -0.05 0.02 0.00 38 1 -0.02 0.03 -0.06 -0.01 0.00 0.01 -0.06 0.02 -0.01 39 6 0.05 0.00 0.01 -0.01 0.02 -0.03 -0.01 0.02 0.00 40 8 0.02 0.03 -0.02 -0.06 0.01 0.04 0.04 0.03 -0.05 41 8 0.06 -0.05 0.01 0.08 0.03 -0.12 -0.07 0.03 0.06 42 6 -0.07 -0.01 -0.02 0.05 0.04 -0.01 -0.05 0.01 0.01 43 1 0.07 0.02 -0.23 0.42 0.01 -0.36 -0.23 0.02 0.18 44 1 -0.34 -0.14 -0.05 -0.34 -0.22 -0.06 0.11 0.16 0.03 45 1 -0.01 0.04 0.25 0.14 0.36 0.38 -0.09 -0.16 -0.15 46 6 -0.02 -0.01 0.00 0.03 -0.01 -0.04 0.02 -0.01 -0.06 47 6 0.01 0.00 -0.02 0.00 0.00 0.02 -0.03 -0.03 0.03 48 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 -0.03 49 6 0.02 0.01 -0.01 0.01 -0.02 0.01 -0.04 -0.03 -0.01 50 6 0.00 -0.01 0.02 0.02 -0.01 -0.02 -0.02 -0.01 -0.02 51 1 -0.02 -0.01 -0.01 0.02 -0.01 -0.04 0.02 -0.02 -0.07 52 1 -0.04 0.03 -0.01 0.04 -0.03 0.00 0.05 -0.08 -0.02 53 1 0.02 0.06 0.02 0.01 -0.05 -0.01 -0.05 -0.08 -0.05 54 1 -0.03 -0.02 0.03 0.03 -0.03 -0.03 -0.03 -0.02 -0.02 55 1 0.04 0.02 -0.03 -0.07 -0.01 0.03 -0.15 -0.06 0.05 56 8 0.01 0.01 0.00 0.01 0.01 -0.03 0.00 0.00 -0.05 57 8 -0.01 -0.01 -0.07 0.05 0.00 0.10 0.05 -0.03 0.17 58 1 0.01 -0.01 -0.03 0.02 -0.02 0.09 -0.01 -0.08 0.10 59 8 -0.03 -0.03 0.04 0.05 0.03 -0.01 0.04 0.03 -0.11 60 1 -0.07 -0.03 0.05 0.06 0.03 -0.01 0.09 0.00 -0.13 61 8 0.07 0.02 -0.06 -0.02 -0.03 0.04 -0.08 -0.05 0.06 62 1 0.07 0.03 -0.02 -0.01 -0.03 0.01 -0.06 -0.04 0.01 63 6 -0.01 0.01 0.00 0.02 -0.01 -0.02 0.01 0.00 -0.04 64 8 0.11 0.13 0.07 0.01 0.05 0.03 -0.03 0.03 -0.01 65 8 -0.07 -0.04 -0.04 0.02 -0.06 -0.01 0.03 -0.04 -0.02 66 6 0.00 -0.12 -0.04 -0.06 0.02 -0.04 -0.08 0.08 -0.05 67 1 -0.27 -0.17 -0.01 -0.15 0.02 -0.06 -0.11 0.11 -0.11 68 1 0.06 -0.07 -0.03 -0.06 0.06 0.01 -0.10 0.13 0.01 69 1 0.12 -0.31 -0.18 -0.01 -0.05 -0.10 -0.06 0.05 -0.08 70 19 -0.09 -0.06 0.05 0.00 -0.01 0.00 0.02 -0.01 -0.02 25 26 27 A A A Frequencies -- 154.4197 159.4429 169.0856 Red. masses -- 5.6136 6.7575 3.5508 Frc consts -- 0.0789 0.1012 0.0598 IR Inten -- 13.9702 6.1026 0.5894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 -0.03 0.07 0.00 0.00 0.04 -0.01 2 6 0.02 0.03 0.01 0.01 0.04 0.00 0.00 0.01 0.01 3 6 -0.01 0.02 0.04 -0.03 0.04 0.03 0.00 0.01 0.00 4 6 -0.03 0.02 0.03 -0.07 0.04 0.01 0.00 0.01 -0.02 5 6 -0.09 0.02 0.04 -0.15 0.04 0.03 0.01 0.03 -0.02 6 1 0.01 0.00 0.07 0.00 0.01 0.08 0.00 0.01 0.00 7 1 0.00 0.01 0.06 -0.03 0.03 0.06 -0.01 0.02 -0.03 8 1 -0.16 0.00 0.05 -0.24 0.03 0.04 0.01 0.04 -0.03 9 1 0.01 0.03 0.02 -0.03 0.04 0.02 -0.02 0.00 0.02 10 8 0.07 0.05 0.02 0.07 0.09 0.00 -0.01 0.03 0.00 11 8 0.02 0.02 -0.01 0.02 -0.02 -0.05 0.00 -0.01 0.01 12 8 -0.05 0.02 0.04 -0.10 0.04 0.02 0.01 -0.02 0.00 13 1 -0.03 -0.01 0.03 -0.06 -0.01 0.01 -0.01 -0.01 -0.01 14 8 -0.01 0.01 -0.05 -0.04 0.02 -0.10 -0.01 -0.01 -0.02 15 1 -0.03 0.00 -0.10 -0.08 -0.03 -0.23 0.00 -0.01 0.00 16 6 -0.02 0.02 0.02 0.03 0.02 -0.01 0.02 0.02 -0.01 17 8 -0.08 0.03 0.01 0.08 -0.05 -0.03 -0.14 0.20 0.04 18 8 0.02 -0.03 0.03 0.06 -0.02 0.00 0.15 -0.12 -0.03 19 6 0.02 -0.08 -0.11 0.01 0.04 -0.02 0.13 -0.13 -0.08 20 1 -0.05 -0.08 -0.02 0.08 0.07 -0.09 -0.10 -0.22 0.12 21 1 0.13 0.03 -0.26 -0.05 -0.01 0.05 0.40 0.10 -0.35 22 1 0.07 -0.29 -0.13 -0.05 0.14 -0.03 0.30 -0.52 -0.09 23 6 0.05 0.03 0.10 0.03 -0.07 -0.03 -0.03 -0.01 -0.01 24 6 0.02 -0.08 0.08 -0.01 0.02 0.02 -0.01 0.02 -0.01 25 6 0.03 -0.01 -0.04 0.05 0.03 0.02 -0.01 0.01 0.01 26 6 0.03 0.00 -0.02 0.07 -0.03 0.00 0.00 -0.01 0.01 27 6 0.04 0.02 0.00 0.03 -0.07 -0.03 -0.01 -0.01 0.01 28 1 0.12 0.06 0.14 0.06 -0.06 0.00 -0.05 0.01 -0.03 29 1 0.06 -0.06 -0.11 0.09 0.03 -0.01 0.00 0.02 0.02 30 1 0.00 0.01 -0.03 0.12 -0.02 -0.01 0.01 -0.01 0.01 31 1 0.06 0.05 -0.03 0.04 -0.10 -0.02 -0.02 -0.02 0.02 32 1 0.05 -0.16 0.09 -0.01 0.00 0.02 -0.01 0.03 -0.01 33 8 -0.05 -0.02 0.18 -0.03 -0.03 0.00 -0.01 0.00 -0.03 34 8 0.02 -0.08 0.05 -0.04 0.10 0.04 -0.01 0.02 -0.01 35 8 0.02 0.11 -0.04 0.05 0.09 0.01 -0.01 0.00 0.01 36 1 0.01 0.02 -0.07 0.04 0.06 0.00 0.00 0.00 0.01 37 8 0.05 0.01 -0.01 0.07 -0.08 -0.03 -0.01 -0.02 0.00 38 1 0.03 0.01 -0.02 0.06 -0.11 -0.01 0.01 -0.02 0.01 39 6 0.05 0.00 0.06 0.03 -0.07 -0.02 -0.05 -0.01 0.01 40 8 0.02 0.04 -0.01 0.07 -0.10 0.00 -0.08 -0.02 0.06 41 8 0.05 -0.07 0.07 0.00 -0.05 0.00 -0.02 0.01 -0.02 42 6 -0.08 -0.03 -0.07 0.05 -0.07 0.12 0.07 0.01 -0.03 43 1 -0.08 0.04 -0.20 -0.03 -0.10 0.27 0.15 -0.02 -0.07 44 1 -0.18 -0.13 -0.09 0.15 0.09 0.13 0.09 -0.07 -0.02 45 1 -0.06 -0.06 0.02 0.03 -0.16 0.02 0.07 0.15 -0.05 46 6 -0.04 -0.05 -0.07 0.04 0.04 -0.03 0.01 0.01 0.01 47 6 -0.08 -0.01 0.00 0.02 -0.03 0.04 0.02 0.00 0.00 48 6 -0.02 -0.03 -0.01 0.00 0.00 -0.04 0.01 0.01 0.00 49 6 -0.02 -0.06 -0.01 -0.07 0.01 0.00 0.01 0.01 0.00 50 6 -0.03 -0.07 -0.01 -0.03 0.05 0.02 0.00 0.01 0.00 51 1 -0.04 -0.07 -0.07 0.03 0.01 -0.07 0.01 0.01 0.01 52 1 0.00 -0.07 -0.01 0.05 -0.05 -0.02 0.00 0.01 0.00 53 1 -0.03 -0.08 -0.03 -0.08 -0.05 -0.05 0.00 0.02 0.01 54 1 -0.07 -0.12 0.00 -0.05 0.05 0.02 0.01 0.02 0.00 55 1 -0.15 -0.01 0.01 -0.12 -0.07 0.06 0.02 0.00 0.00 56 8 -0.08 -0.03 -0.06 0.08 0.06 -0.04 0.02 0.01 0.01 57 8 -0.06 0.01 0.06 0.15 -0.08 0.21 0.02 0.00 0.00 58 1 -0.05 0.01 0.07 0.01 -0.18 0.09 0.01 -0.01 0.00 59 8 0.02 0.04 0.00 0.01 0.00 -0.17 0.00 0.00 0.00 60 1 0.03 0.05 0.00 0.10 -0.03 -0.20 0.00 -0.01 0.00 61 8 -0.03 -0.08 0.03 -0.14 -0.01 0.08 0.01 0.01 -0.01 62 1 -0.02 -0.07 0.00 -0.12 0.00 0.02 0.01 0.02 0.00 63 6 -0.01 0.00 -0.04 0.01 0.01 -0.03 0.00 -0.01 0.01 64 8 -0.04 0.06 0.00 0.00 0.02 -0.03 0.02 0.00 0.01 65 8 0.05 0.02 0.01 -0.03 -0.05 -0.06 -0.03 -0.04 -0.01 66 6 -0.08 0.13 -0.03 -0.05 0.03 -0.07 0.01 -0.03 0.00 67 1 -0.16 0.17 -0.15 -0.09 0.03 -0.09 -0.01 -0.05 0.02 68 1 -0.07 0.23 0.06 -0.07 0.05 -0.04 0.02 -0.04 -0.01 69 1 -0.04 0.03 -0.04 -0.03 0.01 -0.11 0.02 -0.05 -0.01 70 19 0.12 0.00 -0.10 -0.10 -0.01 0.06 -0.04 -0.01 0.04 28 29 30 A A A Frequencies -- 183.6131 188.1888 200.2890 Red. masses -- 4.2820 7.6168 5.3126 Frc consts -- 0.0851 0.1589 0.1256 IR Inten -- 4.4546 5.3376 0.3041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.05 0.00 -0.01 0.02 0.01 0.03 2 6 -0.05 -0.01 0.04 0.00 0.01 0.00 -0.04 -0.03 0.02 3 6 -0.02 -0.02 0.01 -0.03 0.01 0.02 0.00 -0.01 0.00 4 6 0.01 -0.01 -0.03 -0.01 0.02 -0.01 -0.01 -0.01 0.03 5 6 0.07 0.04 -0.04 0.01 0.02 -0.02 -0.05 -0.02 0.04 6 1 -0.03 0.00 0.02 -0.01 0.01 0.12 -0.03 0.00 -0.11 7 1 -0.01 -0.04 -0.09 -0.02 0.01 -0.04 0.01 -0.01 0.07 8 1 0.15 0.07 -0.08 0.06 0.03 -0.01 -0.08 -0.02 0.04 9 1 -0.03 -0.01 0.06 0.00 0.01 -0.02 -0.07 -0.03 0.04 10 8 -0.13 0.01 0.03 -0.09 -0.01 -0.01 0.05 0.01 0.03 11 8 -0.03 0.00 0.09 0.03 -0.02 0.08 -0.05 -0.04 -0.07 12 8 -0.02 -0.07 0.02 -0.19 -0.02 0.01 0.16 0.03 0.01 13 1 -0.03 -0.08 -0.01 -0.17 -0.07 -0.06 0.13 0.09 0.07 14 8 -0.01 -0.01 0.02 -0.02 0.03 0.02 0.01 0.00 -0.02 15 1 0.02 0.05 0.13 -0.01 0.04 0.07 -0.01 0.01 -0.04 16 6 -0.01 0.00 0.00 -0.03 -0.01 -0.02 0.02 0.01 0.03 17 8 -0.04 0.03 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.00 18 8 0.04 -0.06 -0.01 -0.02 -0.02 -0.05 0.00 0.03 0.05 19 6 0.03 -0.06 0.00 -0.01 -0.02 0.02 0.00 0.01 -0.06 20 1 -0.05 -0.08 0.07 -0.03 -0.04 0.04 0.03 0.04 -0.08 21 1 0.09 0.00 -0.07 0.00 -0.02 0.02 -0.01 0.02 -0.07 22 1 0.09 -0.15 0.01 0.02 -0.03 0.03 -0.05 0.00 -0.08 23 6 0.00 -0.01 0.02 0.01 0.00 -0.05 -0.08 -0.04 -0.05 24 6 0.01 -0.01 -0.01 0.00 0.15 0.02 -0.10 0.02 0.03 25 6 -0.02 0.00 -0.04 0.07 0.11 0.12 -0.05 0.05 0.02 26 6 -0.04 0.02 -0.01 0.12 0.03 0.05 -0.03 -0.02 0.00 27 6 -0.05 0.04 0.05 0.04 0.00 0.07 -0.06 -0.06 -0.06 28 1 0.01 -0.12 0.07 -0.05 -0.06 -0.07 -0.02 -0.02 0.00 29 1 -0.01 -0.02 -0.07 0.06 0.16 0.19 -0.01 0.04 -0.01 30 1 -0.07 0.05 -0.03 0.19 0.08 0.02 0.00 -0.06 0.03 31 1 -0.07 0.05 0.06 0.02 -0.05 0.09 -0.06 -0.09 -0.06 32 1 0.03 -0.04 0.00 -0.07 0.26 -0.01 -0.09 0.03 0.04 33 8 -0.02 0.00 0.03 0.11 0.09 -0.14 -0.16 -0.01 0.01 34 8 0.01 -0.01 -0.01 0.00 0.11 0.01 -0.08 0.01 0.02 35 8 -0.05 0.02 -0.06 0.16 0.13 0.19 -0.01 0.18 0.05 36 1 -0.04 0.03 -0.08 0.12 -0.02 0.22 -0.03 0.08 0.03 37 8 -0.01 -0.01 -0.01 0.14 -0.07 0.01 -0.02 0.03 0.03 38 1 0.00 -0.02 0.01 0.08 -0.12 0.03 -0.06 0.06 -0.02 39 6 0.12 0.01 -0.09 0.01 0.00 -0.06 -0.05 -0.02 -0.07 40 8 0.22 0.02 -0.17 0.03 -0.03 -0.02 0.03 -0.05 -0.06 41 8 0.09 0.01 -0.06 0.01 0.02 -0.07 -0.06 0.04 -0.06 42 6 -0.13 -0.02 0.14 0.06 0.02 0.10 0.02 0.00 0.08 43 1 -0.32 0.01 0.30 0.06 -0.03 0.19 0.01 -0.05 0.18 44 1 -0.23 0.28 0.14 0.08 0.14 0.10 0.02 0.14 0.09 45 1 -0.12 -0.37 0.23 0.05 0.01 0.08 0.02 -0.04 0.09 46 6 0.01 0.01 0.01 -0.02 -0.04 -0.02 -0.01 -0.04 0.00 47 6 0.02 0.01 0.00 -0.09 -0.06 -0.02 0.03 0.03 0.01 48 6 0.01 0.01 0.01 -0.03 -0.07 -0.02 0.02 0.02 0.03 49 6 0.01 0.01 0.00 -0.01 -0.05 -0.02 0.01 0.02 0.03 50 6 0.01 0.01 0.00 0.01 -0.02 -0.04 -0.04 -0.03 0.04 51 1 0.01 0.01 0.00 0.03 0.01 0.07 -0.03 -0.07 -0.04 52 1 0.00 0.02 0.01 -0.02 -0.10 -0.03 0.02 0.03 0.05 53 1 0.01 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.15 0.07 54 1 0.02 0.02 0.00 -0.01 -0.05 -0.03 -0.03 -0.04 0.04 55 1 0.02 0.01 0.00 -0.03 -0.04 -0.03 0.04 0.05 0.00 56 8 0.02 0.02 0.01 -0.14 -0.13 0.02 0.04 0.03 -0.01 57 8 0.02 0.01 0.01 -0.18 0.02 -0.11 0.04 0.00 -0.01 58 1 0.02 0.00 0.01 -0.10 0.09 -0.08 0.04 -0.01 0.02 59 8 0.00 0.01 0.02 0.00 -0.03 -0.03 0.02 0.03 0.04 60 1 -0.01 0.02 0.02 0.01 -0.03 -0.04 0.01 0.01 0.04 61 8 -0.03 0.02 0.00 0.06 -0.08 -0.01 0.16 0.03 -0.09 62 1 -0.04 0.00 -0.01 0.08 -0.04 0.02 0.20 0.08 -0.07 63 6 0.00 0.00 0.00 -0.03 -0.05 -0.02 -0.01 -0.08 -0.01 64 8 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.04 0.02 65 8 0.00 0.00 0.00 -0.05 -0.11 -0.03 -0.05 -0.15 -0.03 66 6 0.01 -0.01 0.00 -0.03 0.02 0.01 0.02 -0.05 0.02 67 1 0.07 -0.02 0.04 -0.09 0.03 -0.04 -0.25 0.02 -0.19 68 1 -0.01 -0.06 -0.03 -0.01 0.07 0.05 0.20 0.22 0.19 69 1 -0.01 0.05 0.01 0.00 -0.05 0.00 0.12 -0.38 0.09 70 19 -0.01 0.01 0.00 0.07 0.02 -0.01 0.08 0.02 -0.03 31 32 33 A A A Frequencies -- 207.7552 217.8122 222.9542 Red. masses -- 1.3709 8.3824 3.6636 Frc consts -- 0.0349 0.2343 0.1073 IR Inten -- 0.5641 11.0661 14.5580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.04 0.01 0.02 -0.03 0.00 2 6 0.01 0.01 0.00 -0.05 -0.02 0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.01 0.00 4 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.03 5 6 0.02 0.01 -0.01 -0.01 0.03 0.00 -0.03 -0.04 0.03 6 1 0.01 0.00 0.03 -0.04 0.01 -0.07 -0.01 -0.02 -0.03 7 1 0.00 0.01 -0.02 -0.01 -0.01 -0.01 0.01 -0.02 0.06 8 1 0.03 0.01 -0.01 -0.03 0.03 -0.02 -0.04 -0.05 0.04 9 1 0.02 0.01 -0.01 -0.09 -0.03 0.05 0.00 -0.01 -0.02 10 8 -0.02 0.00 -0.01 0.01 0.04 0.02 0.03 -0.03 0.00 11 8 0.02 0.01 0.02 -0.05 -0.05 -0.06 -0.02 0.01 -0.01 12 8 -0.04 -0.01 0.00 0.08 0.00 0.00 0.02 0.03 0.00 13 1 -0.04 -0.02 -0.02 0.07 0.02 0.03 0.05 0.03 0.04 14 8 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 0.00 15 1 0.01 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.06 16 6 -0.01 -0.01 0.00 0.02 0.01 0.02 0.02 0.01 -0.01 17 8 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.02 -0.01 18 8 0.00 -0.01 -0.01 0.04 -0.02 0.04 0.00 0.03 -0.01 19 6 0.00 -0.01 0.02 0.02 0.00 0.01 0.01 0.03 -0.07 20 1 -0.01 -0.02 0.03 0.01 0.00 0.02 0.04 0.05 -0.09 21 1 -0.01 -0.01 0.03 0.02 0.01 0.00 0.02 0.04 -0.08 22 1 0.01 0.00 0.03 0.03 -0.01 0.01 -0.03 0.01 -0.09 23 6 0.02 0.01 0.00 -0.06 -0.01 -0.02 0.00 -0.01 0.03 24 6 0.00 -0.01 -0.01 -0.02 0.03 -0.01 0.06 0.05 0.00 25 6 0.01 -0.01 -0.01 0.00 0.02 0.01 -0.02 0.03 0.03 26 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.01 0.00 0.03 27 6 0.01 0.02 0.01 -0.03 -0.04 -0.05 0.00 -0.01 0.02 28 1 -0.01 0.00 -0.02 0.01 0.01 0.04 0.03 -0.01 0.05 29 1 0.00 -0.01 -0.01 -0.04 0.04 0.06 0.02 0.03 0.02 30 1 -0.02 0.01 -0.01 0.03 -0.03 0.01 0.04 0.03 0.01 31 1 0.00 0.02 0.02 -0.02 -0.07 -0.05 0.02 -0.01 0.00 32 1 -0.03 -0.01 -0.03 0.06 0.00 0.04 0.15 0.06 0.07 33 8 0.05 0.00 -0.03 -0.16 0.01 0.06 -0.04 0.02 0.05 34 8 -0.01 -0.02 0.03 0.01 0.04 -0.09 0.10 0.07 -0.11 35 8 0.00 -0.03 -0.02 0.10 -0.01 0.08 -0.08 0.01 -0.01 36 1 0.01 0.00 -0.02 0.07 -0.09 0.14 -0.06 0.06 -0.04 37 8 0.01 0.01 0.00 0.04 0.03 0.02 -0.06 -0.06 -0.04 38 1 0.01 0.01 0.00 0.00 0.07 -0.04 -0.01 -0.12 0.04 39 6 0.01 0.01 0.01 -0.04 0.00 -0.06 0.01 -0.03 0.02 40 8 -0.01 0.01 0.01 0.02 -0.02 -0.06 0.02 -0.03 0.01 41 8 0.01 0.00 0.01 -0.05 0.04 -0.06 0.01 -0.03 0.02 42 6 -0.01 0.00 -0.01 0.01 0.03 0.06 0.01 -0.03 0.01 43 1 0.00 0.01 -0.03 0.01 -0.02 0.13 0.01 -0.03 0.01 44 1 -0.01 -0.02 -0.02 -0.01 0.14 0.06 0.01 -0.02 0.01 45 1 -0.01 0.01 -0.01 0.01 0.00 0.07 0.01 -0.04 0.02 46 6 -0.02 0.00 0.02 0.02 -0.04 -0.04 0.07 0.04 0.02 47 6 0.01 0.00 0.01 -0.03 -0.06 -0.01 0.00 0.01 -0.01 48 6 0.00 0.00 0.01 0.05 -0.07 0.02 0.01 0.02 -0.05 49 6 -0.01 0.01 0.01 0.07 -0.08 0.00 0.04 0.01 -0.06 50 6 -0.02 0.00 0.03 0.06 -0.04 -0.08 0.10 0.08 -0.10 51 1 -0.03 -0.03 -0.01 0.06 -0.01 0.01 0.11 0.10 0.11 52 1 0.01 0.00 0.02 0.05 -0.10 0.00 -0.06 0.08 -0.08 53 1 -0.02 0.04 0.02 0.08 -0.09 0.02 0.08 -0.14 -0.10 54 1 -0.03 0.00 0.04 0.11 -0.08 -0.10 0.12 0.13 -0.10 55 1 0.01 0.00 0.01 -0.01 -0.03 -0.01 0.04 -0.04 -0.01 56 8 0.02 0.02 0.01 -0.07 -0.13 -0.02 -0.04 -0.05 0.05 57 8 0.02 -0.02 0.01 -0.07 -0.01 -0.04 -0.06 0.14 -0.01 58 1 -0.01 -0.04 -0.02 0.00 0.04 0.02 0.07 0.25 0.05 59 8 0.00 0.00 -0.02 0.09 -0.01 0.07 -0.04 -0.04 0.05 60 1 0.01 -0.01 -0.03 0.07 0.00 0.07 -0.13 -0.04 0.07 61 8 0.01 0.02 -0.01 0.12 -0.11 0.04 -0.16 0.02 0.05 62 1 0.01 0.02 -0.02 0.15 -0.07 0.06 -0.23 -0.08 0.04 63 6 -0.01 0.00 0.00 0.08 0.08 0.01 0.03 -0.02 0.02 64 8 -0.03 -0.05 -0.03 -0.02 -0.02 -0.05 0.00 -0.06 0.00 65 8 -0.01 0.04 0.00 0.24 0.31 0.12 0.02 -0.08 0.01 66 6 0.00 0.01 -0.01 -0.03 0.13 -0.05 0.01 -0.04 0.02 67 1 -0.38 0.15 -0.38 -0.14 0.22 -0.29 -0.25 0.04 -0.21 68 1 0.28 0.46 0.27 0.04 0.35 0.12 0.20 0.24 0.18 69 1 0.14 -0.49 0.12 0.01 -0.06 0.01 0.11 -0.38 0.09 70 19 0.00 0.00 0.00 -0.17 -0.05 0.03 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 229.3736 234.7937 252.7111 Red. masses -- 6.5450 4.7622 5.9588 Frc consts -- 0.2029 0.1547 0.2242 IR Inten -- 5.1131 5.4021 13.5432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.02 0.11 -0.02 -0.01 -0.05 0.00 2 6 0.05 0.05 -0.03 0.01 0.05 -0.02 0.04 0.01 0.01 3 6 0.03 0.01 -0.03 0.02 0.02 -0.04 0.02 0.00 0.01 4 6 0.03 0.02 -0.05 0.04 0.05 -0.10 0.01 -0.01 0.02 5 6 0.06 0.02 -0.05 0.10 0.12 -0.09 -0.01 -0.04 0.02 6 1 0.04 0.01 0.01 0.02 0.06 0.00 0.04 -0.02 0.04 7 1 -0.01 0.04 -0.09 -0.04 0.07 -0.19 0.02 0.00 0.05 8 1 0.05 0.03 -0.05 0.07 0.13 -0.13 0.02 -0.04 0.04 9 1 0.10 0.06 -0.04 -0.01 0.04 0.04 0.08 0.02 -0.03 10 8 0.03 0.02 -0.03 0.02 0.12 -0.01 -0.02 -0.05 -0.01 11 8 0.03 0.10 -0.02 0.01 0.03 -0.08 0.04 0.04 0.08 12 8 -0.01 -0.04 -0.03 0.01 -0.09 -0.03 -0.03 0.02 0.01 13 1 0.01 -0.08 -0.06 0.00 -0.12 -0.08 -0.05 0.03 -0.01 14 8 -0.01 -0.02 0.01 -0.05 -0.04 -0.02 0.02 0.00 0.02 15 1 0.03 -0.05 0.05 0.03 -0.02 0.15 0.01 -0.05 -0.05 16 6 -0.03 -0.02 0.00 -0.07 -0.02 0.04 0.01 -0.01 -0.02 17 8 -0.01 -0.02 0.01 -0.03 -0.07 0.03 0.01 0.02 -0.01 18 8 -0.02 -0.04 0.01 -0.01 -0.10 0.10 -0.01 0.02 -0.06 19 6 -0.02 -0.03 0.12 -0.04 -0.09 0.26 0.01 0.03 -0.07 20 1 -0.06 -0.07 0.14 -0.14 -0.16 0.32 0.04 0.04 -0.08 21 1 -0.04 -0.05 0.15 -0.09 -0.13 0.30 0.02 0.03 -0.08 22 1 0.04 0.01 0.15 0.10 -0.01 0.34 -0.03 0.01 -0.09 23 6 0.05 -0.04 -0.03 0.01 0.00 -0.01 0.01 -0.01 -0.03 24 6 -0.01 0.05 0.03 0.00 -0.02 0.01 -0.05 -0.01 0.01 25 6 -0.07 0.06 0.03 0.01 0.00 -0.01 -0.05 0.02 0.00 26 6 -0.06 0.01 0.04 0.01 0.00 -0.04 -0.04 0.01 0.00 27 6 0.01 0.01 0.01 0.02 -0.01 -0.07 -0.01 0.03 0.04 28 1 0.01 -0.05 -0.04 0.07 0.04 0.02 -0.05 -0.05 -0.06 29 1 0.06 0.03 -0.09 -0.02 -0.01 0.00 0.00 -0.01 -0.06 30 1 -0.01 0.03 0.02 0.01 -0.03 -0.01 -0.07 0.01 0.00 31 1 0.01 0.03 0.01 0.03 -0.02 -0.08 -0.05 0.05 0.06 32 1 -0.03 0.14 0.04 0.04 -0.04 0.03 -0.12 0.06 -0.02 33 8 0.10 0.01 -0.07 -0.08 -0.02 0.06 0.10 0.00 -0.08 34 8 0.03 -0.04 0.02 0.01 0.01 -0.04 -0.03 -0.13 0.04 35 8 -0.20 0.28 -0.05 0.06 0.00 0.03 -0.02 0.19 0.02 36 1 -0.18 0.23 -0.19 0.04 -0.04 0.06 -0.05 0.00 -0.03 37 8 -0.14 -0.05 -0.05 -0.01 0.06 -0.02 -0.02 0.02 0.03 38 1 -0.03 -0.11 0.07 -0.02 0.09 -0.06 0.01 0.03 0.03 39 6 0.00 -0.09 0.01 -0.01 -0.02 0.01 0.00 -0.02 -0.01 40 8 -0.01 -0.11 0.05 -0.02 -0.02 0.02 0.00 -0.03 0.00 41 8 -0.03 -0.12 0.04 -0.02 -0.02 0.02 -0.01 -0.03 0.00 42 6 0.07 -0.09 0.03 0.02 -0.01 0.00 0.02 -0.02 0.01 43 1 0.09 -0.12 0.06 0.03 -0.02 0.01 0.02 -0.03 0.02 44 1 0.12 -0.09 0.04 0.05 -0.02 0.01 0.03 -0.01 0.01 45 1 0.06 -0.04 -0.02 0.01 0.02 -0.02 0.01 -0.01 0.00 46 6 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.06 -0.08 -0.07 47 6 -0.03 -0.02 0.01 0.02 0.03 -0.01 0.05 0.07 -0.06 48 6 0.03 -0.05 0.05 -0.01 0.05 -0.05 0.01 0.07 -0.08 49 6 0.04 -0.05 0.03 -0.01 0.02 -0.04 -0.02 -0.02 -0.07 50 6 0.04 -0.02 0.03 0.00 0.01 -0.04 -0.08 -0.10 -0.02 51 1 0.02 -0.01 0.00 0.02 0.00 0.00 -0.09 -0.13 -0.14 52 1 0.06 -0.11 0.05 -0.06 0.11 -0.06 -0.07 0.21 -0.07 53 1 0.05 -0.04 0.06 -0.01 -0.02 -0.07 -0.08 0.01 -0.13 54 1 0.05 -0.05 0.03 -0.01 0.03 -0.04 -0.15 -0.11 0.01 55 1 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.05 0.01 -0.04 56 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 -0.10 57 8 -0.03 -0.08 -0.05 0.01 0.12 0.04 0.08 0.23 0.12 58 1 -0.03 -0.09 0.04 0.07 0.18 0.03 0.20 0.33 0.14 59 8 0.13 0.10 0.14 -0.09 -0.07 -0.03 -0.13 -0.13 -0.02 60 1 0.12 0.14 0.16 -0.14 -0.09 -0.03 -0.24 -0.16 -0.01 61 8 -0.05 0.01 -0.10 0.00 -0.01 0.05 0.09 -0.08 0.04 62 1 -0.04 -0.05 -0.31 -0.03 0.00 0.17 0.08 -0.02 0.29 63 6 0.02 0.02 -0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 64 8 0.00 0.01 -0.01 0.01 -0.02 0.02 0.00 -0.01 0.01 65 8 0.05 0.06 0.01 0.01 -0.06 0.02 0.11 0.07 0.09 66 6 -0.03 0.06 -0.04 0.02 -0.04 0.03 0.05 -0.03 0.05 67 1 0.02 0.06 -0.03 -0.01 -0.04 0.02 0.11 -0.05 0.10 68 1 -0.09 0.03 -0.04 0.06 -0.01 0.03 0.06 -0.08 0.00 69 1 -0.04 0.12 -0.06 0.03 -0.08 0.04 0.02 0.02 0.09 70 19 -0.02 0.00 0.01 0.03 0.01 -0.02 -0.05 -0.01 0.02 37 38 39 A A A Frequencies -- 261.8061 269.4888 282.5137 Red. masses -- 4.8739 4.5143 6.6287 Frc consts -- 0.1968 0.1932 0.3117 IR Inten -- 10.2744 13.1972 10.6503 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.00 -0.04 0.00 -0.01 0.08 0.06 0.03 2 6 0.08 0.00 -0.03 0.00 0.02 0.01 -0.16 -0.09 -0.02 3 6 0.09 0.03 -0.01 -0.02 0.00 0.01 -0.11 -0.05 -0.05 4 6 0.07 -0.01 0.01 -0.02 0.02 -0.01 -0.05 -0.07 -0.01 5 6 0.07 0.01 0.01 -0.04 0.00 -0.01 0.02 0.02 0.00 6 1 0.12 0.01 0.09 -0.02 0.00 0.01 -0.15 -0.03 -0.18 7 1 0.04 0.04 0.02 -0.02 0.01 -0.01 -0.01 -0.13 -0.02 8 1 0.11 0.02 0.01 -0.07 -0.01 0.00 0.07 0.06 -0.07 9 1 0.08 0.00 -0.04 0.00 0.02 0.00 -0.21 -0.11 0.08 10 8 -0.01 -0.01 -0.04 0.04 0.01 0.01 -0.07 0.03 0.01 11 8 0.10 -0.05 0.09 0.00 0.02 -0.02 -0.16 -0.11 -0.14 12 8 -0.20 0.20 -0.07 0.05 -0.09 0.03 0.02 0.08 -0.06 13 1 -0.12 0.13 -0.07 0.02 -0.08 0.00 0.10 0.08 0.08 14 8 0.02 -0.20 -0.11 -0.01 0.09 0.06 0.00 -0.05 -0.10 15 1 0.02 -0.54 -0.47 0.00 0.25 0.25 -0.05 -0.06 -0.22 16 6 0.02 -0.01 0.02 -0.02 0.00 -0.03 0.06 0.03 0.09 17 8 -0.01 0.01 0.02 0.00 -0.01 -0.02 0.00 0.01 0.05 18 8 -0.01 0.02 0.07 -0.01 -0.01 -0.06 0.04 0.01 0.23 19 6 0.00 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.03 20 1 -0.01 -0.01 0.03 -0.01 -0.01 0.00 0.01 0.00 0.03 21 1 0.00 0.00 0.04 -0.01 -0.01 0.00 0.02 0.01 0.02 22 1 0.01 0.01 0.04 0.00 0.00 0.00 0.01 -0.02 0.03 23 6 -0.02 0.01 0.00 0.01 0.01 0.00 0.01 -0.02 -0.02 24 6 -0.03 0.01 0.01 0.01 0.01 0.00 0.02 0.01 0.00 25 6 -0.02 -0.01 0.02 0.02 0.01 0.02 0.01 0.00 0.05 26 6 0.00 -0.03 0.02 0.03 0.00 0.01 0.03 -0.05 0.04 27 6 0.02 -0.01 0.02 0.02 0.00 0.00 -0.01 -0.07 -0.04 28 1 0.02 0.04 0.03 0.02 0.01 0.00 -0.10 -0.04 -0.10 29 1 0.00 0.02 0.04 0.01 0.02 0.04 0.05 0.00 0.03 30 1 0.00 -0.04 0.03 0.04 0.01 0.00 0.08 -0.05 0.04 31 1 -0.04 0.00 0.05 0.03 -0.02 0.00 0.10 -0.10 -0.11 32 1 0.00 -0.02 0.02 0.01 0.02 0.00 -0.04 0.12 -0.02 33 8 -0.09 0.01 0.05 0.00 0.01 0.00 0.19 -0.03 -0.14 34 8 -0.02 0.03 -0.02 0.01 0.02 -0.03 0.03 -0.03 0.02 35 8 -0.05 -0.05 0.00 0.03 -0.03 0.02 -0.01 0.09 0.05 36 1 -0.04 -0.01 -0.01 0.03 -0.04 0.03 -0.01 0.05 0.01 37 8 0.00 0.00 0.04 0.05 -0.03 0.00 0.03 -0.08 0.02 38 1 0.00 0.01 0.02 0.04 -0.05 0.02 -0.05 -0.09 0.00 39 6 -0.03 0.02 -0.03 0.01 0.01 0.01 0.07 0.06 0.07 40 8 -0.01 0.02 -0.04 0.00 0.01 0.01 0.06 0.08 0.06 41 8 -0.02 0.03 -0.04 0.01 0.00 0.01 0.09 0.14 0.05 42 6 0.00 0.05 0.03 0.00 0.00 0.00 -0.09 -0.05 -0.11 43 1 0.01 0.02 0.07 -0.01 0.01 -0.01 -0.17 0.09 -0.26 44 1 0.00 0.11 0.03 0.00 0.00 0.00 -0.14 -0.22 -0.12 45 1 0.00 0.05 0.03 0.00 0.00 -0.01 -0.09 -0.14 -0.08 46 6 0.00 -0.01 -0.04 -0.02 -0.01 -0.10 -0.01 0.00 -0.02 47 6 -0.03 0.02 -0.02 -0.09 0.03 -0.05 -0.02 0.01 -0.02 48 6 -0.02 0.02 -0.01 -0.08 0.04 -0.05 -0.01 0.01 -0.03 49 6 -0.01 -0.01 -0.02 -0.04 -0.02 -0.07 0.00 -0.01 -0.03 50 6 -0.02 -0.01 -0.03 -0.02 -0.01 -0.08 0.00 -0.01 -0.01 51 1 -0.01 -0.02 -0.05 -0.05 -0.01 -0.13 -0.02 0.00 -0.03 52 1 -0.02 0.00 -0.01 -0.07 -0.01 -0.08 -0.02 0.01 -0.04 53 1 -0.01 -0.01 -0.01 -0.02 -0.05 -0.07 0.00 -0.04 -0.05 54 1 -0.01 -0.01 -0.03 -0.05 -0.02 -0.07 -0.03 -0.01 0.01 55 1 -0.05 0.01 -0.01 -0.16 0.02 -0.03 -0.04 -0.02 -0.02 56 8 0.01 0.04 -0.05 0.00 0.10 -0.12 0.00 0.03 -0.03 57 8 0.01 -0.03 0.01 0.01 -0.10 0.02 0.00 0.01 0.01 58 1 -0.01 -0.05 0.05 -0.09 -0.20 0.06 0.01 0.01 0.05 59 8 0.02 0.09 0.05 0.01 0.19 0.05 0.00 0.02 0.02 60 1 0.00 0.11 0.06 0.01 0.28 0.08 -0.03 0.04 0.04 61 8 -0.02 0.00 -0.04 -0.05 -0.04 -0.04 -0.05 -0.01 -0.02 62 1 -0.01 -0.01 -0.11 -0.03 -0.03 -0.13 -0.06 -0.03 -0.06 63 6 0.01 -0.02 0.01 -0.02 -0.02 0.03 -0.01 0.00 0.00 64 8 0.00 -0.02 0.02 -0.03 -0.02 0.04 -0.01 0.00 0.00 65 8 0.05 -0.03 0.05 0.08 -0.02 0.12 0.02 0.02 0.02 66 6 0.04 -0.06 0.06 0.11 -0.16 0.16 0.02 -0.02 0.03 67 1 0.02 -0.07 0.07 0.05 -0.18 0.20 0.01 -0.02 0.03 68 1 0.11 -0.05 0.04 0.30 -0.12 0.09 0.05 -0.02 0.02 69 1 0.04 -0.10 0.10 0.11 -0.27 0.29 0.02 -0.04 0.06 70 19 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 40 41 42 A A A Frequencies -- 288.2533 302.1081 309.7300 Red. masses -- 5.2235 7.7281 5.5676 Frc consts -- 0.2557 0.4156 0.3147 IR Inten -- 1.7559 1.3091 4.7018 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.00 -0.01 0.03 -0.07 0.00 -0.02 2 6 -0.04 -0.02 0.01 -0.04 -0.01 0.01 0.04 -0.03 0.04 3 6 -0.01 -0.02 0.00 -0.03 -0.03 -0.01 0.07 0.04 0.09 4 6 0.01 -0.03 0.02 -0.01 -0.04 0.01 0.06 0.05 0.03 5 6 0.03 -0.01 0.02 0.02 -0.01 0.02 -0.01 0.04 0.01 6 1 -0.02 -0.02 -0.04 -0.03 -0.03 -0.05 0.07 0.08 0.18 7 1 0.02 -0.04 0.03 0.01 -0.06 0.03 0.02 0.07 0.01 8 1 0.09 0.01 0.00 0.09 0.01 -0.02 -0.03 0.02 0.06 9 1 0.00 -0.01 0.01 0.01 0.00 0.01 -0.07 -0.03 0.04 10 8 -0.10 -0.03 0.01 -0.11 -0.03 0.00 0.05 0.02 0.03 11 8 -0.04 0.03 0.03 -0.05 0.06 0.02 0.11 -0.19 0.06 12 8 0.01 0.04 -0.01 0.02 0.01 -0.01 -0.04 0.01 0.09 13 1 0.01 0.06 0.03 0.02 0.02 0.03 -0.13 0.05 0.02 14 8 0.02 -0.05 -0.03 0.02 -0.02 -0.01 0.01 -0.05 0.01 15 1 0.00 -0.17 -0.20 -0.02 -0.11 -0.17 0.07 0.12 0.33 16 6 0.03 0.00 0.03 0.03 0.00 0.03 -0.06 -0.01 -0.06 17 8 0.00 0.01 0.03 0.01 0.01 0.03 0.00 -0.01 -0.05 18 8 0.01 0.02 0.05 0.02 0.02 0.05 -0.03 -0.02 -0.16 19 6 0.01 0.02 -0.04 0.02 0.02 -0.04 -0.02 -0.02 0.00 20 1 0.04 0.04 -0.05 0.05 0.04 -0.06 -0.03 -0.02 0.01 21 1 0.03 0.03 -0.05 0.04 0.04 -0.06 -0.03 -0.02 0.01 22 1 -0.03 -0.01 -0.06 -0.03 -0.01 -0.07 0.01 0.00 0.01 23 6 0.01 -0.01 0.01 0.04 -0.01 0.02 -0.01 -0.05 -0.06 24 6 0.04 0.00 -0.02 0.00 0.01 -0.02 -0.03 -0.03 0.00 25 6 -0.02 0.03 -0.04 0.04 0.02 -0.08 -0.03 -0.03 0.03 26 6 -0.04 0.08 -0.08 -0.02 0.10 -0.08 -0.01 -0.06 -0.04 27 6 -0.04 0.06 -0.01 -0.03 0.08 0.00 0.01 -0.07 -0.08 28 1 0.00 -0.05 0.02 0.01 -0.07 0.02 -0.02 -0.01 -0.08 29 1 -0.10 -0.02 -0.05 -0.05 -0.01 -0.07 -0.02 -0.05 0.00 30 1 -0.07 0.07 -0.07 -0.05 0.11 -0.10 0.00 -0.15 0.04 31 1 -0.05 0.11 -0.01 -0.03 0.12 0.00 -0.06 -0.05 -0.04 32 1 0.10 0.03 0.02 -0.07 -0.08 -0.08 0.01 0.03 0.04 33 8 0.02 0.00 0.00 0.03 0.01 -0.01 -0.02 -0.09 -0.05 34 8 0.10 -0.07 -0.12 -0.11 0.16 0.10 0.01 0.00 -0.07 35 8 0.12 0.09 0.05 0.08 -0.07 -0.06 0.03 0.11 0.07 36 1 0.08 -0.04 0.14 0.07 -0.05 -0.02 0.01 0.07 0.09 37 8 -0.09 0.16 -0.06 -0.05 0.15 -0.09 -0.13 0.14 0.00 38 1 -0.09 0.22 -0.13 -0.08 0.19 -0.14 -0.13 0.28 -0.14 39 6 0.01 -0.07 0.01 0.06 -0.06 0.05 0.05 0.04 0.05 40 8 0.00 -0.09 0.02 0.03 -0.08 0.08 0.06 0.03 0.08 41 8 -0.01 -0.12 0.03 0.04 -0.10 0.08 0.06 0.18 0.03 42 6 0.05 -0.07 0.03 0.02 -0.14 -0.01 -0.08 -0.11 -0.10 43 1 0.06 -0.09 0.05 0.00 -0.09 -0.07 -0.16 0.03 -0.25 44 1 0.07 -0.07 0.03 0.03 -0.22 -0.01 -0.12 -0.29 -0.11 45 1 0.04 -0.04 0.01 0.02 -0.14 -0.03 -0.07 -0.20 -0.08 46 6 -0.04 0.05 0.01 0.10 -0.03 -0.03 0.03 0.02 0.02 47 6 -0.02 -0.01 0.01 -0.07 0.03 0.03 0.00 0.00 0.02 48 6 -0.03 0.02 -0.01 -0.09 0.03 0.05 -0.01 0.01 0.01 49 6 0.05 0.02 -0.02 -0.09 0.03 0.05 0.01 0.02 0.00 50 6 0.06 0.04 -0.09 -0.07 0.01 0.05 0.02 0.03 -0.03 51 1 -0.05 0.13 0.03 0.16 -0.14 -0.02 0.05 0.02 0.05 52 1 -0.03 -0.03 -0.05 -0.04 -0.01 0.08 -0.02 -0.01 -0.01 53 1 0.09 -0.06 -0.01 -0.09 0.12 0.10 0.02 0.00 0.00 54 1 0.10 0.05 -0.10 -0.10 0.00 0.06 0.05 0.07 -0.04 55 1 -0.04 0.02 0.01 -0.02 0.05 0.03 0.02 -0.01 0.01 56 8 -0.02 0.02 0.00 -0.03 0.03 0.00 0.00 0.00 0.03 57 8 0.03 -0.15 0.00 -0.13 0.04 -0.04 -0.02 -0.03 -0.02 58 1 -0.16 -0.29 -0.19 -0.10 0.06 -0.04 -0.04 -0.05 -0.04 59 8 -0.02 0.01 -0.08 -0.07 0.09 -0.07 0.00 0.03 0.00 60 1 0.14 0.15 -0.05 0.03 0.07 -0.09 0.02 0.05 0.00 61 8 0.04 -0.02 0.13 0.06 0.03 -0.06 -0.02 0.03 0.02 62 1 0.01 -0.01 0.28 0.10 0.10 -0.05 -0.02 0.02 -0.01 63 6 -0.09 0.04 0.02 0.18 -0.06 -0.03 0.04 0.00 0.00 64 8 -0.05 0.03 0.01 0.07 -0.06 -0.01 0.02 -0.02 -0.01 65 8 -0.12 0.09 -0.01 0.26 -0.21 0.06 0.03 -0.03 0.00 66 6 0.02 -0.06 0.08 0.00 0.04 -0.07 -0.01 0.02 -0.03 67 1 -0.03 -0.08 0.10 0.03 0.06 -0.12 -0.01 0.03 -0.05 68 1 0.14 -0.04 0.04 -0.09 0.04 -0.02 -0.04 0.03 0.00 69 1 0.03 -0.13 0.13 0.00 0.08 -0.12 0.00 0.02 -0.05 70 19 0.03 0.01 -0.01 -0.04 -0.01 0.01 -0.02 0.00 0.01 43 44 45 A A A Frequencies -- 314.4551 328.0629 332.1504 Red. masses -- 3.0621 3.6073 1.4583 Frc consts -- 0.1784 0.2287 0.0948 IR Inten -- 4.9499 21.1794 101.5563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 2 6 -0.03 -0.03 0.01 0.02 0.03 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.04 0.01 4 6 0.00 0.00 0.01 0.02 -0.02 0.00 0.01 -0.04 0.01 5 6 -0.01 0.01 0.02 0.03 0.00 0.00 -0.01 0.01 0.00 6 1 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.04 -0.02 7 1 0.00 0.00 0.02 0.02 -0.04 -0.01 0.02 -0.08 -0.01 8 1 0.00 0.01 0.01 0.06 0.00 -0.01 0.01 0.02 -0.02 9 1 -0.08 -0.03 0.02 0.10 0.03 -0.01 0.02 -0.04 0.04 10 8 -0.05 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 11 8 0.01 -0.08 0.02 -0.02 0.13 0.00 -0.01 0.00 -0.01 12 8 0.01 -0.01 0.02 -0.01 0.03 0.00 -0.02 0.09 0.00 13 1 0.01 -0.01 0.01 -0.05 0.07 0.01 0.00 0.11 0.06 14 8 0.00 0.00 0.00 0.02 -0.04 -0.02 0.03 -0.07 -0.08 15 1 -0.01 -0.01 -0.02 0.03 0.07 0.14 0.08 0.58 0.76 16 6 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 19 6 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.02 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 23 6 0.02 0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.01 24 6 0.00 -0.01 0.02 -0.02 0.04 -0.03 0.00 0.01 0.00 25 6 0.02 0.00 0.00 0.00 0.04 -0.03 0.00 0.01 0.00 26 6 0.03 0.03 -0.06 -0.02 0.05 -0.01 0.00 0.01 0.00 27 6 0.02 0.01 -0.04 -0.04 0.04 0.02 0.00 0.01 0.00 28 1 0.02 0.01 0.00 0.00 -0.05 0.01 0.01 0.01 0.01 29 1 -0.05 -0.02 0.03 -0.03 0.04 -0.01 0.00 0.01 0.00 30 1 0.03 0.00 -0.04 -0.03 0.08 -0.03 0.00 0.01 0.00 31 1 0.02 0.03 -0.04 -0.07 0.03 0.04 0.01 0.02 -0.01 32 1 -0.03 -0.01 -0.01 -0.02 -0.01 -0.03 0.00 0.01 0.00 33 8 0.03 0.00 0.00 -0.08 0.01 0.00 0.01 0.02 0.00 34 8 0.00 -0.02 0.06 -0.08 0.14 -0.01 0.00 -0.01 0.01 35 8 0.09 -0.03 0.05 0.01 -0.05 -0.03 -0.01 -0.01 -0.01 36 1 0.09 0.03 0.12 0.01 -0.05 -0.01 -0.01 -0.01 -0.01 37 8 -0.03 0.13 -0.05 0.04 -0.02 -0.01 0.00 0.00 0.00 38 1 -0.11 0.21 -0.17 0.10 -0.07 0.07 0.02 -0.01 0.01 39 6 -0.01 -0.01 -0.02 0.04 -0.02 0.04 -0.01 -0.01 -0.01 40 8 -0.03 -0.01 -0.03 0.06 -0.06 0.09 -0.01 0.00 -0.01 41 8 -0.02 -0.07 -0.01 0.03 0.09 0.05 -0.01 -0.04 0.00 42 6 0.03 0.04 0.03 -0.02 -0.18 -0.05 0.01 0.02 0.02 43 1 0.06 -0.01 0.09 -0.09 -0.06 -0.18 0.03 0.00 0.04 44 1 0.05 0.10 0.04 -0.04 -0.33 -0.06 0.02 0.05 0.02 45 1 0.03 0.08 0.02 -0.02 -0.23 -0.06 0.01 0.04 0.01 46 6 -0.01 -0.01 0.01 -0.03 0.00 -0.03 0.00 0.00 0.00 47 6 0.02 -0.02 -0.04 0.03 -0.02 -0.03 0.00 0.00 0.00 48 6 0.04 -0.03 -0.06 0.06 -0.04 -0.01 0.00 0.00 0.00 49 6 -0.01 -0.03 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 50 6 -0.02 -0.01 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 51 1 -0.03 -0.01 -0.02 -0.06 0.04 -0.04 0.00 -0.01 0.00 52 1 0.02 -0.01 -0.07 0.06 -0.03 0.00 0.00 0.00 0.00 53 1 -0.05 -0.06 -0.11 -0.02 -0.01 -0.02 0.00 0.00 0.00 54 1 -0.06 0.01 0.06 0.01 -0.04 -0.02 0.00 -0.01 0.01 55 1 0.01 -0.10 -0.03 0.00 -0.03 -0.02 0.00 0.01 0.00 56 8 0.04 0.01 0.00 0.01 -0.04 -0.04 0.00 0.00 0.00 57 8 0.02 0.05 0.01 0.03 0.01 0.01 0.00 0.00 0.00 58 1 0.23 0.19 0.37 0.21 0.12 0.32 -0.02 -0.01 -0.04 59 8 0.08 0.02 0.12 0.08 -0.03 0.06 -0.01 0.00 -0.01 60 1 -0.30 -0.32 0.06 -0.25 -0.44 -0.05 0.03 0.05 0.01 61 8 -0.15 0.00 -0.09 0.03 -0.05 0.00 0.00 0.00 0.00 62 1 -0.10 -0.04 -0.46 0.12 0.02 -0.17 -0.01 0.00 0.02 63 6 -0.01 0.00 0.00 -0.07 0.02 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 -0.04 0.03 0.01 0.00 0.00 0.00 65 8 -0.04 0.02 -0.02 -0.09 0.06 -0.02 0.01 0.00 0.00 66 6 -0.01 0.01 -0.01 0.01 -0.03 0.05 0.00 0.00 0.00 67 1 0.00 0.01 0.00 -0.01 -0.05 0.08 0.00 0.00 0.00 68 1 -0.02 0.00 -0.01 0.07 -0.03 0.01 0.00 0.00 0.00 69 1 -0.01 0.02 -0.01 0.00 -0.06 0.09 0.00 0.00 0.00 70 19 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 340.8575 346.7084 350.9466 Red. masses -- 5.0428 1.6094 4.9379 Frc consts -- 0.3452 0.1140 0.3583 IR Inten -- 2.7543 7.9398 7.3759 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.04 0.01 -0.02 2 6 0.04 0.05 0.00 0.00 0.01 0.01 -0.08 -0.04 0.05 3 6 0.00 -0.02 0.00 0.00 0.00 0.02 -0.01 0.04 0.17 4 6 0.02 -0.03 0.00 0.01 0.00 0.01 0.09 0.05 0.06 5 6 0.04 -0.01 -0.01 0.02 0.01 0.00 0.13 0.10 0.02 6 1 0.01 -0.03 -0.01 0.00 0.01 0.01 -0.08 0.16 0.14 7 1 0.02 -0.04 -0.01 0.01 -0.01 0.00 0.06 0.02 -0.02 8 1 0.08 0.00 -0.02 0.04 0.01 0.00 0.21 0.09 0.06 9 1 0.16 0.06 -0.02 0.02 0.01 0.00 -0.11 -0.04 0.05 10 8 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.05 11 8 -0.04 0.21 -0.02 -0.02 0.05 -0.02 -0.14 0.03 -0.17 12 8 0.00 0.03 -0.01 0.01 0.01 0.02 0.06 0.09 0.20 13 1 -0.06 0.09 0.00 -0.02 0.03 0.02 0.09 0.09 0.26 14 8 0.02 -0.04 -0.01 0.01 -0.02 0.00 0.03 -0.13 -0.01 15 1 0.03 0.01 0.05 0.01 -0.06 -0.04 0.06 -0.47 -0.35 16 6 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.06 -0.02 -0.08 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.07 18 8 -0.01 0.00 -0.02 0.00 0.00 -0.02 -0.04 -0.02 -0.19 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.04 0.02 20 1 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.08 -0.07 0.04 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 -0.05 0.03 22 1 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.03 -0.01 0.05 23 6 -0.05 -0.03 -0.03 -0.01 -0.01 -0.01 0.02 0.01 0.02 24 6 -0.03 -0.09 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 25 6 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.02 0.02 0.00 26 6 -0.05 0.01 -0.01 0.00 0.02 -0.02 0.01 0.01 0.02 27 6 -0.08 0.04 0.04 -0.02 0.01 0.00 0.00 -0.01 -0.04 28 1 -0.06 -0.06 -0.03 0.00 -0.01 0.00 0.01 0.01 0.01 29 1 -0.12 -0.10 -0.03 -0.04 0.00 0.01 0.03 0.02 0.00 30 1 -0.13 0.05 -0.05 0.00 0.03 -0.02 0.03 0.01 0.01 31 1 -0.12 0.02 0.07 -0.02 0.01 0.00 0.11 -0.03 -0.11 32 1 0.01 -0.04 0.03 -0.02 -0.01 0.00 0.01 0.01 -0.01 33 8 -0.04 -0.09 0.00 -0.02 0.00 0.00 0.06 0.02 -0.01 34 8 0.04 -0.20 -0.06 -0.01 0.00 0.02 0.02 0.01 0.03 35 8 0.13 0.06 0.12 0.04 -0.02 0.03 -0.02 -0.02 -0.03 36 1 0.10 0.06 0.25 0.03 -0.03 0.06 -0.01 0.00 -0.05 37 8 0.13 -0.08 0.06 0.04 0.01 -0.01 0.02 -0.04 -0.01 38 1 0.24 -0.15 0.19 0.04 -0.01 0.01 0.08 -0.09 0.07 39 6 -0.03 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 40 8 -0.01 -0.02 0.00 0.01 -0.02 0.01 -0.02 0.02 -0.02 41 8 -0.05 0.07 -0.02 -0.01 0.02 0.00 0.01 -0.08 0.01 42 6 -0.01 -0.02 -0.02 0.00 -0.04 -0.01 0.01 0.06 0.02 43 1 -0.01 -0.01 -0.03 -0.01 -0.02 -0.03 0.03 0.02 0.06 44 1 -0.01 -0.03 -0.02 0.00 -0.06 -0.01 0.02 0.11 0.02 45 1 -0.01 -0.01 -0.02 0.00 -0.04 -0.01 0.01 0.08 0.02 46 6 0.03 0.00 0.07 -0.01 -0.01 0.02 0.00 0.00 -0.02 47 6 -0.01 0.00 0.03 0.02 0.00 -0.02 -0.02 0.00 0.00 48 6 -0.05 0.04 -0.03 0.02 -0.01 -0.02 -0.01 0.00 0.01 49 6 -0.02 0.05 -0.04 0.00 -0.03 -0.03 0.00 0.00 0.01 50 6 -0.01 0.02 0.00 -0.01 -0.01 0.02 0.01 0.00 0.01 51 1 0.04 -0.04 0.05 -0.01 -0.01 0.02 0.00 0.00 -0.02 52 1 -0.06 0.01 -0.07 -0.01 0.04 -0.01 0.00 -0.02 0.01 53 1 -0.01 0.00 -0.05 -0.02 -0.03 -0.05 0.01 0.00 0.02 54 1 -0.01 0.12 0.00 -0.01 0.00 0.02 -0.01 -0.02 0.01 55 1 0.05 -0.05 0.02 0.01 -0.03 -0.02 -0.02 0.02 0.00 56 8 0.03 0.05 0.07 0.00 -0.02 0.01 0.00 0.01 -0.02 57 8 -0.03 -0.05 -0.04 0.04 0.05 0.04 -0.02 -0.01 -0.01 58 1 0.06 -0.01 0.21 -0.13 -0.04 -0.36 0.02 0.02 0.08 59 8 -0.01 0.10 0.00 -0.01 -0.04 0.06 0.00 0.00 -0.03 60 1 -0.27 -0.28 -0.10 0.38 0.69 0.28 -0.07 -0.17 -0.08 61 8 -0.09 0.05 0.03 -0.05 0.00 -0.09 0.02 -0.01 0.02 62 1 -0.01 0.07 -0.27 -0.20 -0.13 0.10 0.05 0.02 -0.01 63 6 0.07 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 64 8 0.06 -0.04 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 65 8 0.05 -0.04 0.00 -0.02 0.01 -0.01 0.01 0.00 0.01 66 6 -0.02 0.05 -0.08 -0.01 0.01 -0.01 0.01 -0.01 0.01 67 1 0.01 0.07 -0.12 0.00 0.02 -0.02 0.00 -0.02 0.02 68 1 -0.12 0.05 -0.02 -0.03 0.01 0.00 0.03 -0.01 0.00 69 1 -0.01 0.09 -0.14 -0.01 0.02 -0.03 0.00 -0.02 0.03 70 19 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 378.2389 382.2547 391.4513 Red. masses -- 4.3251 6.4737 6.0445 Frc consts -- 0.3646 0.5573 0.5457 IR Inten -- 6.1474 25.7889 3.2052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.15 0.00 -0.08 0.20 -0.05 -0.10 2 6 0.00 0.00 0.00 -0.03 -0.06 0.03 0.00 0.01 0.03 3 6 0.00 0.00 0.00 -0.05 0.01 0.04 -0.07 0.02 0.06 4 6 0.00 0.00 0.00 -0.08 0.02 -0.03 -0.13 0.02 -0.03 5 6 0.00 0.00 0.00 0.02 -0.02 -0.05 0.06 -0.06 -0.06 6 1 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.05 -0.04 0.03 7 1 0.00 0.00 0.00 -0.08 0.00 -0.05 -0.12 -0.02 -0.06 8 1 -0.01 0.01 0.00 0.01 -0.05 0.01 0.17 -0.08 0.03 9 1 0.01 0.00 0.01 -0.11 -0.05 -0.01 0.03 0.04 -0.10 10 8 -0.01 0.00 0.00 0.15 -0.04 0.03 0.12 -0.10 0.03 11 8 0.00 0.00 0.00 0.01 -0.13 0.08 -0.01 0.06 0.11 12 8 0.00 0.00 -0.01 0.02 0.05 0.05 0.04 0.06 0.08 13 1 -0.01 0.00 -0.01 -0.02 0.11 0.09 -0.05 0.16 0.12 14 8 0.00 0.00 0.01 -0.06 0.08 -0.05 -0.09 0.08 -0.13 15 1 0.00 -0.01 0.00 -0.11 0.04 -0.19 -0.15 0.20 -0.11 16 6 0.00 0.00 0.01 0.04 0.01 -0.08 0.07 -0.01 -0.10 17 8 0.00 0.00 0.01 -0.05 0.01 -0.14 -0.07 0.02 -0.16 18 8 0.00 0.00 0.00 0.01 0.01 0.03 0.01 0.02 0.06 19 6 0.00 0.00 -0.01 -0.05 -0.06 0.09 -0.05 -0.06 0.10 20 1 0.01 0.01 -0.01 -0.17 -0.15 0.17 -0.20 -0.17 0.18 21 1 0.00 0.01 -0.01 -0.08 -0.09 0.13 -0.08 -0.10 0.15 22 1 -0.01 0.00 -0.01 0.13 0.02 0.18 0.16 0.03 0.20 23 6 0.00 0.00 -0.01 0.00 0.06 0.06 -0.07 -0.05 0.01 24 6 -0.01 0.00 0.00 -0.11 0.15 -0.07 0.09 -0.12 0.04 25 6 -0.02 0.01 0.01 -0.13 0.12 -0.04 0.09 -0.08 0.00 26 6 0.00 0.01 -0.02 -0.04 0.04 -0.06 -0.01 0.03 0.03 27 6 0.00 0.00 -0.01 -0.03 0.04 0.02 -0.06 0.03 0.10 28 1 0.01 0.00 0.00 0.03 0.01 0.10 -0.14 -0.09 -0.04 29 1 -0.06 0.01 0.03 -0.18 0.22 0.11 0.06 -0.18 -0.11 30 1 0.00 0.01 -0.02 -0.03 0.04 -0.06 -0.06 0.07 -0.01 31 1 -0.01 0.01 -0.01 -0.01 0.15 -0.03 -0.13 -0.02 0.16 32 1 0.01 0.03 0.01 -0.12 0.18 -0.08 0.09 -0.14 0.04 33 8 -0.01 0.01 0.01 -0.01 0.23 0.01 0.03 -0.16 -0.02 34 8 0.03 -0.08 -0.03 -0.01 -0.16 -0.07 0.01 0.11 0.06 35 8 0.03 -0.01 0.05 -0.04 -0.09 0.02 0.09 0.06 0.00 36 1 0.06 0.22 0.14 -0.05 -0.02 0.13 0.08 0.01 -0.02 37 8 0.04 0.01 0.00 0.13 0.01 0.02 -0.09 0.03 -0.02 38 1 0.04 0.02 -0.01 0.00 0.03 -0.06 -0.05 0.01 0.01 39 6 0.00 -0.01 -0.01 0.04 -0.03 0.03 -0.04 0.01 -0.01 40 8 0.00 -0.01 0.00 0.05 -0.06 0.05 -0.02 0.01 -0.04 41 8 -0.01 0.02 0.00 0.04 -0.05 0.03 -0.02 0.02 -0.04 42 6 0.00 -0.02 0.00 0.02 -0.12 0.01 -0.01 0.05 0.00 43 1 0.00 -0.02 -0.01 -0.02 -0.07 -0.03 0.01 0.02 0.03 44 1 0.00 -0.03 0.00 0.01 -0.17 0.01 -0.01 0.09 0.00 45 1 0.00 -0.02 0.00 0.02 -0.15 0.01 -0.01 0.06 0.01 46 6 -0.04 -0.02 -0.13 -0.03 -0.04 0.04 0.02 0.03 -0.03 47 6 0.01 0.04 0.03 0.02 0.01 0.01 -0.02 -0.01 0.00 48 6 0.07 -0.05 0.18 -0.02 0.03 0.00 0.02 -0.03 0.01 49 6 0.02 0.07 0.18 -0.02 0.02 -0.01 0.01 -0.01 0.01 50 6 0.02 -0.02 -0.01 -0.03 -0.03 -0.01 0.02 0.02 0.01 51 1 -0.03 -0.05 -0.13 -0.03 -0.05 0.02 0.03 0.03 -0.02 52 1 0.13 -0.04 0.26 -0.02 0.04 0.00 0.02 -0.04 0.01 53 1 0.10 0.08 0.28 -0.02 0.02 -0.01 0.02 -0.02 0.02 54 1 0.12 -0.20 -0.04 0.00 0.03 -0.02 0.00 -0.03 0.02 55 1 -0.05 0.25 0.03 0.04 0.00 0.00 -0.04 0.00 0.00 56 8 -0.06 -0.07 -0.13 0.01 0.00 0.03 0.00 0.00 -0.03 57 8 0.00 0.03 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 58 1 -0.04 0.01 -0.10 0.00 -0.04 -0.01 0.00 0.04 0.00 59 8 0.02 -0.13 -0.06 -0.02 0.04 0.00 0.02 -0.04 0.00 60 1 0.21 -0.13 -0.09 -0.06 -0.02 -0.01 0.07 0.04 0.02 61 8 -0.12 0.22 -0.03 -0.02 0.02 0.00 -0.01 0.00 -0.02 62 1 -0.13 0.09 -0.40 0.01 0.03 -0.09 -0.03 -0.02 0.01 63 6 -0.02 0.00 -0.06 0.02 -0.02 0.02 -0.01 0.02 -0.02 64 8 -0.06 0.06 -0.02 0.05 -0.03 0.01 -0.04 0.03 -0.01 65 8 0.08 -0.03 0.03 0.00 0.01 0.00 0.01 -0.01 0.00 66 6 0.03 -0.05 0.05 -0.01 0.03 -0.04 0.01 -0.02 0.03 67 1 0.02 -0.08 0.12 0.01 0.05 -0.07 -0.01 -0.04 0.06 68 1 0.15 -0.06 -0.03 -0.09 0.03 0.00 0.08 -0.02 0.00 69 1 0.02 -0.08 0.13 -0.01 0.07 -0.09 0.00 -0.05 0.07 70 19 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 403.0044 407.7592 418.0369 Red. masses -- 4.5481 7.2684 1.8261 Frc consts -- 0.4352 0.7120 0.1880 IR Inten -- 13.6150 15.4379 57.0207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.11 0.01 -0.02 0.05 0.00 0.00 0.01 0.00 2 6 0.03 -0.08 0.08 0.01 -0.04 0.02 0.00 -0.01 0.00 3 6 -0.03 -0.18 -0.06 -0.01 -0.07 -0.01 -0.01 -0.02 0.00 4 6 0.01 -0.18 0.00 0.00 -0.07 0.01 0.00 -0.02 0.01 5 6 -0.04 0.01 -0.07 -0.02 0.01 -0.02 0.00 0.01 0.00 6 1 0.00 -0.29 -0.16 0.00 -0.11 -0.05 0.00 -0.03 0.00 7 1 0.06 -0.31 -0.06 0.03 -0.12 -0.01 0.00 -0.03 0.00 8 1 -0.19 0.06 -0.22 -0.07 0.03 -0.08 0.00 0.01 -0.02 9 1 0.12 -0.12 0.26 0.03 -0.05 0.10 0.01 -0.01 0.02 10 8 0.08 0.11 0.08 0.01 0.05 0.02 -0.01 0.01 0.00 11 8 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 -0.05 0.14 -0.11 -0.01 0.05 -0.03 0.00 0.01 0.00 13 1 0.26 -0.02 0.13 -0.03 0.09 0.02 -0.04 0.05 0.01 14 8 0.10 0.07 0.19 0.04 0.02 0.07 0.01 0.00 0.01 15 1 0.02 -0.20 -0.28 0.01 -0.08 -0.11 0.00 -0.01 -0.03 16 6 -0.06 0.06 -0.04 -0.02 0.03 -0.01 0.00 0.01 -0.01 17 8 -0.02 -0.02 -0.09 -0.01 -0.01 -0.03 0.00 0.00 -0.01 18 8 0.02 -0.02 -0.06 0.01 -0.01 -0.02 0.00 0.00 0.00 19 6 -0.03 -0.04 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 20 1 -0.09 -0.09 0.07 -0.03 -0.03 0.02 -0.01 -0.01 0.01 21 1 -0.05 -0.06 0.05 -0.02 -0.02 0.02 -0.01 -0.01 0.01 22 1 0.06 0.00 0.08 0.02 0.00 0.03 0.01 0.00 0.01 23 6 -0.01 -0.01 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 24 6 -0.01 -0.02 -0.01 0.09 0.03 0.04 0.02 0.00 0.03 25 6 -0.01 -0.02 -0.02 0.06 0.04 0.03 0.02 0.01 0.01 26 6 -0.03 0.00 -0.01 0.06 0.05 0.03 0.03 0.02 0.00 27 6 -0.03 0.01 0.01 0.03 0.00 0.01 0.02 0.01 0.00 28 1 -0.05 -0.02 -0.02 0.02 0.02 0.04 0.01 0.01 0.01 29 1 -0.03 -0.04 -0.03 0.08 0.05 0.03 0.03 0.01 0.01 30 1 -0.07 -0.01 0.00 0.11 0.06 0.02 0.05 0.03 0.00 31 1 -0.04 0.01 0.02 0.04 -0.04 0.01 0.02 -0.01 0.00 32 1 -0.01 -0.02 -0.01 0.10 0.01 0.04 0.00 -0.01 0.01 33 8 0.01 -0.04 -0.02 -0.01 0.06 0.06 0.01 0.02 0.02 34 8 -0.04 0.05 -0.02 0.14 -0.11 0.09 0.03 -0.04 0.07 35 8 0.03 0.02 0.01 -0.02 -0.05 -0.04 -0.02 -0.02 -0.02 36 1 0.02 0.00 0.04 0.00 -0.02 -0.09 -0.02 -0.04 -0.06 37 8 -0.03 0.01 0.01 -0.04 0.05 -0.06 0.00 0.02 -0.02 38 1 0.22 0.00 0.13 0.07 0.02 0.02 -0.01 0.02 -0.03 39 6 0.02 0.01 0.03 -0.10 -0.02 -0.08 -0.04 -0.01 -0.03 40 8 -0.01 0.03 0.00 0.00 -0.12 -0.02 0.00 -0.04 -0.01 41 8 0.04 -0.07 0.03 -0.11 0.20 -0.10 -0.05 0.07 -0.04 42 6 0.00 0.05 0.00 0.01 -0.14 -0.01 0.00 -0.05 0.00 43 1 0.01 0.04 0.01 0.01 -0.13 -0.03 0.01 -0.05 0.00 44 1 0.01 0.06 0.00 -0.01 -0.16 -0.01 0.00 -0.05 0.00 45 1 0.00 0.05 0.00 0.01 -0.14 0.00 0.00 -0.05 0.00 46 6 0.00 0.00 -0.01 0.05 0.05 0.03 -0.02 -0.01 -0.02 47 6 0.01 -0.01 -0.01 -0.08 0.03 0.04 -0.01 -0.02 -0.01 48 6 0.01 0.01 0.00 -0.05 -0.08 0.04 0.02 0.02 -0.04 49 6 -0.01 0.01 0.00 0.02 -0.14 0.04 0.02 0.06 -0.03 50 6 -0.02 0.01 -0.02 0.11 -0.05 0.09 -0.02 0.01 0.02 51 1 0.01 0.00 0.01 0.01 0.03 -0.04 -0.01 -0.03 -0.02 52 1 0.01 0.01 0.00 0.00 -0.12 0.07 0.01 -0.01 -0.07 53 1 -0.02 0.02 -0.01 0.08 -0.17 0.10 0.00 0.07 -0.05 54 1 0.00 0.01 -0.02 0.08 -0.02 0.11 -0.08 -0.03 0.04 55 1 0.01 0.00 -0.01 -0.06 -0.01 0.04 -0.02 -0.02 -0.01 56 8 -0.01 -0.04 0.00 0.10 0.27 0.02 -0.03 -0.05 -0.02 57 8 0.02 0.00 0.00 -0.13 0.07 0.00 0.00 -0.05 -0.01 58 1 0.01 -0.02 -0.02 -0.02 0.17 0.07 0.06 -0.02 0.16 59 8 0.01 0.00 0.02 -0.05 -0.07 -0.12 0.05 0.03 0.02 60 1 0.00 0.03 0.04 0.17 0.02 -0.13 -0.12 -0.14 -0.01 61 8 0.00 0.01 0.00 0.00 -0.14 -0.06 -0.01 0.08 0.00 62 1 0.01 0.02 -0.01 0.12 -0.09 -0.36 -0.35 -0.11 0.83 63 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 -0.01 64 8 0.00 0.00 0.00 -0.03 0.03 0.00 0.00 0.00 -0.01 65 8 0.00 0.00 0.00 0.00 0.03 0.00 0.02 -0.02 0.01 66 6 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 0.00 -0.01 67 1 0.00 0.00 0.00 -0.01 -0.03 0.05 0.01 0.00 0.00 68 1 0.00 0.00 0.00 0.05 -0.02 0.00 0.01 0.00 -0.01 69 1 0.00 0.00 0.00 0.00 -0.04 0.05 0.00 0.00 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 431.1264 444.8363 464.1535 Red. masses -- 2.4870 5.1349 3.6617 Frc consts -- 0.2724 0.5987 0.4648 IR Inten -- 57.7144 0.6231 109.6350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.05 -0.04 0.03 0.02 0.02 -0.01 2 6 -0.01 0.01 0.00 -0.10 0.00 0.03 0.00 0.00 -0.02 3 6 0.01 0.03 -0.02 -0.01 0.11 -0.08 0.01 0.00 -0.01 4 6 0.02 0.03 -0.02 0.09 0.09 -0.12 0.03 -0.01 0.03 5 6 0.00 -0.01 -0.01 0.06 -0.05 -0.07 -0.05 0.00 0.03 6 1 0.00 0.06 -0.01 -0.09 0.26 -0.11 0.01 0.02 0.02 7 1 0.00 0.06 -0.02 0.00 0.18 -0.15 0.04 0.01 0.07 8 1 -0.04 -0.03 0.01 -0.14 -0.10 -0.01 -0.10 0.00 0.02 9 1 -0.03 0.01 -0.01 -0.19 0.00 0.02 -0.02 0.00 -0.01 10 8 0.05 0.00 0.01 0.27 0.00 0.10 0.00 0.03 -0.03 11 8 -0.01 -0.01 0.02 -0.11 -0.05 0.05 0.00 -0.03 0.01 12 8 -0.01 -0.01 -0.02 -0.05 0.02 -0.10 0.02 -0.03 -0.01 13 1 0.03 -0.05 -0.04 0.26 -0.25 -0.08 -0.41 0.30 -0.14 14 8 -0.01 -0.01 0.00 -0.03 -0.05 -0.02 0.03 -0.03 0.04 15 1 0.02 -0.02 0.04 0.08 -0.15 0.08 0.04 -0.05 0.03 16 6 -0.01 -0.01 0.01 -0.07 -0.02 0.07 0.01 0.01 -0.02 17 8 0.01 0.00 0.03 0.05 -0.03 0.14 -0.01 0.01 -0.04 18 8 -0.01 -0.01 -0.01 -0.03 -0.04 -0.08 0.01 0.01 0.01 19 6 0.01 0.01 -0.01 0.03 0.03 -0.05 -0.01 -0.01 0.01 20 1 0.03 0.03 -0.02 0.14 0.13 -0.11 -0.04 -0.03 0.03 21 1 0.01 0.01 -0.02 0.05 0.06 -0.10 -0.02 -0.02 0.03 22 1 -0.02 -0.01 -0.03 -0.13 -0.05 -0.13 0.03 0.01 0.03 23 6 -0.01 -0.01 0.00 -0.10 0.00 0.09 0.00 -0.02 -0.03 24 6 -0.04 0.00 -0.03 0.05 -0.01 0.02 0.00 -0.03 0.08 25 6 -0.06 0.00 -0.02 0.02 0.02 -0.02 -0.10 -0.01 0.04 26 6 -0.06 -0.01 -0.04 -0.03 0.06 0.01 -0.04 0.07 -0.09 27 6 -0.06 0.01 -0.01 -0.10 0.03 0.09 -0.07 0.04 -0.06 28 1 -0.04 -0.03 -0.01 -0.17 -0.07 0.05 -0.03 -0.04 -0.04 29 1 -0.12 -0.02 -0.01 -0.03 -0.02 -0.04 -0.21 -0.11 -0.02 30 1 -0.08 -0.01 -0.04 -0.04 0.11 -0.04 0.00 0.09 -0.11 31 1 -0.07 0.04 -0.01 -0.05 0.01 0.07 -0.11 0.10 -0.05 32 1 -0.02 0.03 -0.01 0.02 -0.03 -0.01 0.00 0.03 0.09 33 8 -0.01 -0.02 -0.03 0.07 0.01 -0.01 0.03 -0.08 -0.02 34 8 -0.02 0.01 -0.04 0.03 0.00 0.07 0.03 0.02 0.08 35 8 0.02 0.01 0.04 0.04 -0.01 -0.02 -0.13 -0.02 0.04 36 1 -0.02 -0.09 0.08 0.04 0.00 0.01 -0.11 0.05 0.02 37 8 0.05 -0.02 0.03 -0.01 0.01 -0.02 0.17 0.02 -0.02 38 1 -0.02 -0.01 -0.02 -0.15 -0.01 -0.06 -0.17 0.05 -0.20 39 6 0.04 0.01 0.03 -0.05 -0.01 0.01 0.01 0.00 -0.01 40 8 0.01 0.04 0.01 0.02 -0.03 -0.02 -0.01 0.00 0.00 41 8 0.05 -0.07 0.04 0.00 0.03 -0.04 -0.01 -0.02 0.01 42 6 0.00 0.04 0.00 0.00 -0.04 0.01 0.00 0.01 0.00 43 1 -0.01 0.05 0.00 -0.01 -0.04 0.01 0.00 0.00 0.00 44 1 0.00 0.04 0.00 -0.02 -0.02 0.01 0.00 0.01 0.00 45 1 -0.01 0.03 0.00 0.00 -0.06 0.02 0.00 0.01 0.00 46 6 0.03 0.04 0.00 0.00 0.00 -0.01 0.05 0.07 0.01 47 6 -0.04 -0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.03 0.00 48 6 0.00 -0.07 0.03 0.01 0.02 -0.03 0.03 0.00 -0.07 49 6 0.01 -0.05 0.03 0.01 0.03 -0.03 0.04 0.02 -0.06 50 6 0.03 0.00 0.02 -0.01 0.01 0.02 0.01 0.04 0.03 51 1 0.01 0.02 -0.03 0.01 -0.01 0.01 0.11 0.01 0.07 52 1 0.06 -0.12 0.07 -0.03 0.03 -0.07 -0.03 -0.02 -0.15 53 1 0.05 -0.04 0.09 -0.02 0.02 -0.07 -0.02 0.01 -0.14 54 1 0.09 0.02 0.01 -0.07 -0.02 0.04 -0.07 0.04 0.06 55 1 -0.03 -0.03 0.02 -0.01 -0.01 -0.01 -0.01 -0.07 0.00 56 8 0.07 0.12 0.00 -0.03 -0.04 0.00 -0.02 0.00 0.04 57 8 -0.08 0.02 -0.01 0.02 -0.01 0.00 -0.02 -0.01 0.00 58 1 0.13 0.17 0.28 -0.06 -0.07 -0.12 -0.11 -0.06 -0.20 59 8 0.05 -0.03 -0.03 -0.01 0.00 0.02 0.02 -0.04 0.03 60 1 0.09 -0.07 -0.05 -0.04 0.03 0.04 -0.03 0.05 0.08 61 8 -0.01 -0.01 -0.09 0.00 0.01 0.04 0.04 -0.02 0.08 62 1 -0.34 -0.22 0.68 0.11 0.08 -0.22 0.19 0.09 -0.20 63 6 0.00 0.02 -0.01 0.00 0.01 -0.01 0.03 0.08 -0.05 64 8 -0.03 0.02 -0.01 -0.01 0.01 -0.01 -0.10 0.08 -0.05 65 8 0.00 0.00 -0.01 0.02 -0.01 0.00 0.06 -0.05 -0.02 66 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 67 1 -0.01 -0.02 0.04 0.00 -0.01 0.01 -0.02 -0.07 0.12 68 1 0.04 -0.01 -0.01 0.02 -0.01 -0.01 0.15 -0.04 -0.06 69 1 0.00 -0.03 0.04 0.00 -0.01 0.02 -0.01 -0.09 0.13 70 19 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 58 59 60 A A A Frequencies -- 476.1995 478.4019 485.6853 Red. masses -- 4.6073 4.5746 1.2548 Frc consts -- 0.6156 0.6169 0.1744 IR Inten -- 3.5797 8.7127 111.1212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.03 0.02 0.01 0.00 0.01 -0.01 0.00 2 6 0.05 0.00 0.07 -0.03 0.01 -0.01 0.00 -0.01 0.02 3 6 -0.07 -0.07 0.04 0.00 0.02 -0.02 0.02 0.01 0.01 4 6 -0.14 -0.05 -0.10 0.04 0.00 0.01 0.00 0.02 0.01 5 6 0.18 0.00 -0.13 -0.04 -0.01 0.02 -0.02 0.00 0.02 6 1 -0.01 -0.22 0.01 -0.02 0.06 -0.01 0.02 0.01 -0.02 7 1 -0.16 -0.17 -0.26 0.05 0.02 0.05 0.00 0.03 0.02 8 1 0.36 0.04 -0.18 -0.11 -0.02 0.02 0.01 -0.01 0.04 9 1 0.09 0.00 0.06 -0.05 0.00 -0.01 0.01 0.00 0.00 10 8 0.00 -0.05 0.08 0.03 0.02 -0.01 -0.03 -0.02 0.00 11 8 0.08 0.00 0.00 -0.03 0.00 0.02 0.01 0.02 0.00 12 8 0.02 0.09 0.05 0.00 -0.02 -0.02 -0.04 0.01 0.01 13 1 -0.02 0.19 0.17 -0.13 0.08 -0.08 0.74 -0.62 0.18 14 8 -0.10 0.13 -0.08 0.03 -0.04 0.03 0.00 0.00 -0.01 15 1 -0.19 0.13 -0.25 0.06 -0.06 0.05 0.00 0.04 0.04 16 6 -0.07 -0.03 0.08 0.01 0.01 -0.01 0.02 0.00 -0.01 17 8 0.04 -0.03 0.17 -0.01 0.00 -0.04 -0.01 0.01 -0.03 18 8 -0.04 -0.05 -0.05 0.01 0.01 0.00 0.01 0.01 0.01 19 6 0.03 0.03 -0.05 -0.01 -0.01 0.01 0.00 0.00 0.01 20 1 0.16 0.13 -0.11 -0.04 -0.03 0.02 -0.03 -0.02 0.02 21 1 0.06 0.07 -0.10 -0.02 -0.02 0.02 -0.01 -0.01 0.01 22 1 -0.15 -0.06 -0.14 0.03 0.01 0.03 0.03 0.01 0.02 23 6 0.05 -0.01 -0.08 -0.03 -0.03 -0.01 0.00 0.00 -0.03 24 6 -0.01 -0.01 0.04 0.06 -0.04 0.08 -0.01 -0.01 0.01 25 6 -0.03 -0.01 0.06 -0.01 0.00 0.08 -0.01 0.00 0.02 26 6 0.05 0.02 -0.05 0.04 0.11 -0.03 0.02 0.03 -0.02 27 6 0.04 -0.01 -0.08 -0.05 0.04 0.00 0.00 0.01 -0.01 28 1 0.09 0.02 -0.06 -0.08 -0.06 -0.04 0.00 0.00 -0.03 29 1 -0.05 -0.03 0.04 -0.09 -0.10 0.02 -0.03 -0.01 0.01 30 1 0.10 0.00 -0.03 0.12 0.18 -0.09 0.03 0.04 -0.03 31 1 -0.01 -0.01 -0.04 -0.07 0.00 0.03 0.01 -0.05 0.01 32 1 0.01 0.04 0.07 0.10 0.01 0.11 0.00 0.01 0.02 33 8 -0.03 -0.06 0.00 0.02 -0.11 -0.02 -0.02 -0.03 -0.01 34 8 0.01 0.00 0.00 0.05 0.08 -0.01 0.00 -0.01 0.00 35 8 -0.12 -0.01 0.03 -0.12 -0.02 0.04 -0.04 -0.01 0.01 36 1 -0.08 0.06 -0.04 -0.08 0.06 -0.05 -0.03 0.02 -0.01 37 8 0.08 0.05 -0.04 0.13 0.05 -0.06 0.04 0.03 -0.02 38 1 0.11 0.07 -0.05 -0.35 0.07 -0.30 0.02 0.02 -0.03 39 6 0.03 0.00 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 40 8 -0.02 0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 41 8 -0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 0.02 0.00 42 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 44 1 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 45 1 0.00 0.04 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.05 -0.08 -0.04 0.01 0.01 0.01 47 6 0.00 0.00 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 -0.05 0.03 0.07 0.00 0.00 -0.01 49 6 0.01 -0.01 0.00 0.00 -0.02 0.05 0.00 0.00 -0.01 50 6 0.01 0.00 -0.01 0.05 -0.04 -0.07 0.00 0.00 0.00 51 1 0.00 0.01 0.01 -0.13 0.07 -0.08 0.01 0.00 0.01 52 1 0.00 0.00 0.00 0.00 0.04 0.13 0.00 0.00 -0.01 53 1 0.02 -0.01 0.00 0.08 -0.03 0.14 0.00 0.00 -0.01 54 1 0.01 0.00 -0.01 0.06 -0.08 -0.07 0.00 0.01 0.00 55 1 0.00 0.01 0.00 -0.03 0.12 0.00 0.00 -0.01 0.00 56 8 0.00 0.00 0.00 0.00 -0.01 -0.08 0.00 0.00 0.01 57 8 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 58 1 -0.02 -0.01 -0.02 0.04 0.02 0.12 -0.01 -0.01 -0.02 59 8 -0.01 0.00 -0.01 -0.05 0.05 -0.05 0.00 0.00 0.00 60 1 -0.01 -0.02 -0.02 0.01 -0.07 -0.11 -0.01 0.00 0.00 61 8 0.01 -0.01 0.01 -0.01 0.02 -0.04 0.01 -0.01 0.01 62 1 0.02 0.00 0.01 -0.08 -0.05 0.05 0.01 0.00 0.00 63 6 0.00 0.00 0.00 -0.05 -0.12 0.09 0.00 0.01 -0.01 64 8 0.00 0.00 0.00 0.16 -0.14 0.10 -0.01 0.01 -0.01 65 8 0.00 0.01 0.00 -0.10 0.10 0.03 0.01 -0.01 0.00 66 6 0.00 0.00 0.00 -0.01 0.04 -0.04 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.03 0.10 -0.18 0.00 -0.01 0.02 68 1 -0.01 0.00 0.00 -0.24 0.07 0.11 0.02 -0.01 -0.01 69 1 0.00 0.00 0.00 0.01 0.12 -0.19 0.00 -0.01 0.02 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 500.6630 509.8587 524.6612 Red. masses -- 1.7807 1.2416 2.0924 Frc consts -- 0.2630 0.1902 0.3393 IR Inten -- 99.2288 94.0928 105.2643 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.00 3 6 0.01 0.00 0.00 0.03 0.02 -0.01 0.00 0.01 0.00 4 6 0.00 0.01 0.00 0.01 0.04 -0.01 0.01 0.01 0.00 5 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 6 1 0.01 0.01 0.00 0.01 0.06 0.01 -0.01 0.02 0.00 7 1 0.00 0.02 0.00 0.00 0.08 0.01 0.00 0.01 0.00 8 1 0.01 0.00 0.01 -0.02 -0.01 0.03 -0.01 0.00 0.00 9 1 0.00 -0.01 0.00 -0.01 -0.03 0.02 -0.01 -0.01 0.00 10 8 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 8 0.00 -0.01 0.00 -0.01 -0.04 -0.01 -0.01 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 0.02 -0.02 0.00 -0.08 0.03 -0.06 -0.04 0.03 -0.02 14 8 -0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.01 0.00 0.03 0.01 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.01 0.02 24 6 -0.01 0.01 0.00 0.01 0.01 0.01 0.01 -0.02 0.01 25 6 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.02 26 6 -0.01 0.00 -0.01 0.00 0.04 -0.01 0.02 0.02 0.00 27 6 -0.01 0.00 -0.01 -0.03 0.00 -0.02 0.01 0.01 0.01 28 1 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.01 0.01 29 1 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 0.00 -0.03 0.00 30 1 -0.02 -0.02 0.01 -0.01 0.00 0.02 0.02 0.03 -0.01 31 1 -0.01 0.01 -0.01 -0.02 0.00 -0.03 0.02 0.01 0.00 32 1 -0.01 0.01 0.00 0.03 0.03 0.03 0.02 -0.01 0.02 33 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 -0.01 0.01 34 8 -0.01 0.00 0.03 0.02 0.01 0.02 0.01 -0.01 -0.03 35 8 -0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.02 0.00 0.01 36 1 0.01 0.09 0.02 -0.01 0.00 0.00 -0.02 -0.02 -0.02 37 8 0.00 0.00 0.00 0.00 0.04 -0.03 0.01 0.02 -0.02 38 1 0.20 -0.02 0.12 0.83 -0.07 0.46 0.09 0.00 0.03 39 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 40 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 41 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 46 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.03 -0.01 0.02 47 6 -0.04 -0.06 -0.01 0.00 0.01 0.00 0.06 -0.01 0.00 48 6 0.02 -0.02 -0.05 0.00 0.01 0.01 -0.07 0.03 0.06 49 6 0.04 0.07 -0.03 0.00 -0.01 0.00 -0.06 -0.03 0.04 50 6 -0.01 0.02 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.03 51 1 -0.06 0.01 -0.09 0.00 0.01 0.01 0.08 -0.04 0.08 52 1 -0.03 -0.07 -0.14 0.00 0.02 0.01 -0.02 0.08 0.15 53 1 0.01 0.08 -0.06 0.01 -0.01 0.00 0.01 -0.03 0.13 54 1 -0.03 0.00 0.02 -0.01 -0.01 0.01 0.01 0.01 -0.03 55 1 -0.07 -0.08 0.00 0.00 0.02 0.00 0.13 -0.01 -0.01 56 8 0.05 0.01 -0.06 -0.01 0.00 0.00 0.00 -0.10 0.05 57 8 -0.08 -0.03 -0.02 0.01 0.00 0.01 0.07 0.00 -0.04 58 1 0.25 0.18 0.55 -0.07 -0.05 -0.12 0.39 0.18 0.68 59 8 0.00 -0.06 -0.01 0.00 0.01 0.00 -0.08 0.08 -0.04 60 1 0.28 0.50 0.17 -0.07 -0.11 -0.04 0.19 0.34 0.01 61 8 0.02 0.06 0.10 0.00 -0.01 -0.01 0.00 -0.04 -0.05 62 1 0.12 0.12 -0.16 -0.03 -0.02 0.04 0.00 -0.02 0.01 63 6 -0.01 -0.01 0.03 -0.01 -0.01 0.00 0.02 0.04 -0.03 64 8 0.04 -0.04 0.02 0.01 -0.01 0.01 -0.07 0.05 -0.03 65 8 -0.02 0.01 0.02 0.00 0.01 0.00 0.01 0.00 -0.04 66 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.03 67 1 0.02 0.02 -0.05 0.00 0.00 -0.01 -0.03 -0.04 0.08 68 1 -0.05 0.01 0.02 -0.01 0.00 0.01 0.07 -0.02 -0.03 69 1 0.01 0.03 -0.05 0.00 0.01 -0.01 -0.02 -0.04 0.08 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 546.7239 555.4131 577.3904 Red. masses -- 4.8350 6.9331 6.0773 Frc consts -- 0.8515 1.2601 1.1937 IR Inten -- 11.3882 14.1042 0.5197 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.01 -0.23 -0.08 -0.01 0.03 0.01 0.02 2 6 0.01 -0.03 -0.04 0.00 -0.03 0.09 0.00 0.00 0.02 3 6 -0.01 -0.04 0.02 0.06 0.09 0.03 0.01 -0.01 -0.01 4 6 -0.04 -0.01 0.05 0.12 0.06 -0.17 -0.02 0.00 0.02 5 6 0.02 0.07 0.04 -0.09 -0.16 -0.19 0.01 0.01 0.03 6 1 0.02 -0.09 -0.01 0.00 0.25 0.10 0.02 -0.03 -0.03 7 1 -0.03 -0.05 0.02 0.06 0.16 -0.14 -0.01 0.00 0.03 8 1 0.06 0.07 0.04 -0.18 -0.18 -0.16 0.05 0.01 0.02 9 1 0.00 -0.04 0.00 -0.04 -0.01 0.01 -0.02 -0.01 0.04 10 8 0.00 0.05 -0.07 -0.05 -0.18 0.17 -0.01 0.01 0.01 11 8 0.03 -0.06 -0.01 -0.01 0.03 -0.05 0.03 -0.05 0.03 12 8 0.00 -0.01 0.02 -0.03 0.07 0.05 -0.01 -0.01 -0.03 13 1 0.25 -0.19 0.10 -0.14 0.13 -0.02 0.11 -0.10 0.00 14 8 -0.01 0.02 -0.02 0.00 -0.01 0.06 -0.01 0.01 -0.01 15 1 -0.06 0.06 -0.06 0.13 -0.16 0.15 -0.03 0.04 -0.02 16 6 0.01 -0.05 0.01 -0.07 0.17 -0.04 0.02 -0.01 0.01 17 8 0.00 -0.01 0.06 0.04 0.03 -0.15 -0.01 -0.01 0.01 18 8 -0.03 0.00 -0.04 0.07 -0.05 0.21 0.00 0.02 -0.04 19 6 0.00 0.00 0.00 0.08 0.05 -0.01 -0.02 -0.02 0.00 20 1 0.03 0.03 -0.02 -0.01 -0.02 0.04 -0.02 -0.01 0.00 21 1 0.01 0.01 -0.02 0.05 0.03 0.03 -0.02 -0.02 0.00 22 1 -0.05 -0.02 -0.03 0.17 0.10 0.04 -0.02 -0.02 0.00 23 6 0.08 0.09 0.12 0.14 0.03 -0.02 0.12 -0.10 -0.15 24 6 0.03 -0.09 0.06 0.00 -0.03 0.02 0.09 0.09 0.03 25 6 -0.13 -0.12 -0.08 -0.05 -0.05 -0.03 -0.06 0.10 -0.09 26 6 -0.17 -0.07 -0.10 -0.06 -0.06 -0.04 -0.17 0.00 -0.01 27 6 0.03 0.08 -0.03 0.06 0.02 -0.07 -0.13 -0.01 -0.09 28 1 0.09 0.12 0.11 0.21 0.01 0.05 0.22 -0.27 0.00 29 1 -0.25 -0.23 -0.15 -0.06 -0.08 -0.05 -0.14 0.06 -0.10 30 1 -0.31 -0.11 -0.08 -0.10 -0.09 -0.02 -0.15 -0.06 0.04 31 1 0.10 0.30 -0.14 0.09 0.12 -0.12 -0.21 0.04 -0.06 32 1 0.04 -0.06 0.07 0.01 -0.03 0.03 0.09 0.06 0.02 33 8 0.18 0.05 0.08 0.05 0.04 0.05 -0.08 0.03 0.00 34 8 -0.02 0.14 0.00 -0.01 0.05 0.00 0.12 0.05 0.19 35 8 0.02 0.04 0.05 0.01 0.02 0.01 0.10 -0.01 -0.05 36 1 -0.03 -0.07 0.14 -0.01 -0.03 0.04 0.03 -0.15 0.10 37 8 0.04 -0.05 0.08 0.01 -0.04 0.04 -0.04 -0.09 0.09 38 1 0.16 -0.03 0.11 -0.16 0.01 -0.08 -0.16 -0.11 0.06 39 6 -0.06 -0.01 -0.04 0.04 0.00 -0.09 0.18 0.01 -0.14 40 8 -0.03 -0.07 -0.05 -0.04 -0.03 0.00 -0.08 0.02 0.05 41 8 -0.07 0.09 -0.07 -0.06 0.05 0.01 -0.04 0.02 0.09 42 6 0.02 -0.07 0.01 0.00 -0.01 0.00 -0.02 0.06 -0.02 43 1 0.04 -0.10 0.03 0.03 -0.04 0.01 0.04 0.03 -0.02 44 1 0.01 -0.03 0.01 0.02 -0.01 0.00 0.03 0.01 -0.01 45 1 0.02 -0.04 0.02 0.00 0.04 -0.02 -0.02 0.15 -0.06 46 6 0.04 0.04 -0.03 0.02 0.02 -0.01 -0.02 -0.04 0.00 47 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.08 -0.02 48 6 -0.01 -0.02 0.03 0.00 -0.01 0.01 -0.01 0.06 -0.02 49 6 -0.02 -0.01 0.02 -0.01 0.00 0.01 0.09 -0.03 -0.02 50 6 0.01 0.04 -0.05 0.00 0.02 -0.02 0.12 -0.05 0.08 51 1 0.03 0.08 -0.02 0.01 0.03 -0.01 0.00 0.04 0.07 52 1 0.01 -0.01 0.05 0.00 -0.01 0.02 -0.04 0.10 -0.03 53 1 0.01 -0.02 0.05 0.00 0.00 0.02 0.11 -0.08 -0.02 54 1 0.02 0.02 -0.05 0.01 0.01 -0.02 0.01 -0.13 0.11 55 1 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.10 -0.02 56 8 0.01 -0.03 -0.05 0.01 -0.01 -0.02 -0.11 -0.02 0.03 57 8 -0.01 0.02 0.01 -0.01 0.01 0.00 0.07 -0.04 -0.03 58 1 -0.05 0.01 -0.13 -0.02 0.01 -0.06 0.07 -0.09 0.30 59 8 0.01 0.01 0.01 0.00 0.00 0.00 -0.07 0.03 -0.05 60 1 -0.01 -0.06 -0.02 0.00 -0.02 0.00 -0.02 0.03 -0.06 61 8 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.00 -0.02 62 1 0.01 0.00 0.01 0.01 0.01 0.00 -0.08 -0.08 -0.10 63 6 0.01 0.00 0.04 0.01 0.01 0.02 -0.05 -0.07 -0.04 64 8 0.03 -0.04 0.02 0.01 -0.01 0.01 0.01 0.01 0.01 65 8 -0.04 0.01 -0.01 -0.02 0.00 0.00 0.02 0.02 0.01 66 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 67 1 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 0.01 0.00 68 1 -0.04 0.01 0.04 -0.02 0.00 0.02 -0.01 0.01 0.01 69 1 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 587.0700 589.6878 602.2360 Red. masses -- 5.6051 5.9775 5.8759 Frc consts -- 1.1382 1.2247 1.2556 IR Inten -- 6.2195 2.3097 14.3867 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.10 0.04 -0.01 0.12 -0.04 -0.03 0.09 2 6 -0.05 0.01 0.08 -0.05 0.00 0.08 0.11 0.05 0.07 3 6 -0.01 0.03 -0.08 -0.01 0.04 -0.09 0.09 0.00 -0.03 4 6 -0.02 0.03 0.04 -0.01 0.04 0.04 -0.04 0.01 0.01 5 6 0.04 -0.02 0.09 0.04 -0.03 0.09 0.04 -0.04 0.03 6 1 -0.04 0.08 -0.14 -0.05 0.10 -0.14 0.14 -0.07 0.00 7 1 -0.01 0.09 0.11 -0.01 0.11 0.11 -0.05 0.08 0.06 8 1 0.18 0.00 0.08 0.20 -0.01 0.09 0.26 0.00 0.01 9 1 -0.06 0.00 0.14 -0.06 -0.01 0.15 0.16 0.05 0.09 10 8 -0.01 -0.01 0.14 -0.01 -0.02 0.17 -0.07 -0.05 0.12 11 8 -0.02 0.01 0.01 -0.02 0.02 -0.01 0.05 0.08 -0.10 12 8 -0.02 -0.04 -0.13 -0.02 -0.04 -0.14 -0.03 -0.01 -0.07 13 1 -0.12 0.03 -0.19 -0.16 0.06 -0.22 -0.03 -0.04 -0.13 14 8 -0.02 -0.01 -0.04 -0.03 -0.01 -0.04 -0.04 0.03 -0.04 15 1 -0.03 0.04 0.00 -0.03 0.04 0.01 -0.07 0.10 -0.01 16 6 0.05 0.02 0.04 0.05 0.04 0.04 0.03 0.06 0.03 17 8 -0.04 -0.03 -0.02 -0.04 -0.03 -0.03 -0.02 -0.02 -0.05 18 8 0.06 0.08 -0.11 0.07 0.09 -0.11 0.07 0.06 -0.04 19 6 -0.10 -0.08 0.00 -0.11 -0.09 0.00 -0.06 -0.05 0.00 20 1 -0.12 -0.10 0.02 -0.14 -0.11 0.03 -0.10 -0.08 0.02 21 1 -0.09 -0.09 0.02 -0.10 -0.10 0.02 -0.06 -0.06 0.02 22 1 -0.03 -0.05 0.04 -0.03 -0.05 0.04 0.01 -0.01 0.04 23 6 0.11 -0.02 -0.08 0.10 0.05 0.00 -0.17 0.02 0.10 24 6 -0.01 0.01 0.00 -0.03 -0.06 0.00 0.01 0.06 0.02 25 6 0.02 0.01 0.01 0.01 -0.08 0.03 -0.05 0.02 -0.04 26 6 0.02 0.00 0.02 0.05 -0.03 -0.01 -0.03 -0.13 -0.10 27 6 0.03 0.01 -0.01 0.09 0.03 0.00 -0.03 -0.12 -0.11 28 1 0.17 -0.11 0.01 0.14 0.04 0.04 -0.23 0.30 -0.05 29 1 0.05 0.03 0.01 0.05 -0.07 0.02 -0.08 0.03 -0.01 30 1 0.03 -0.01 0.02 0.01 -0.02 -0.02 0.00 -0.21 -0.02 31 1 0.02 -0.01 0.00 0.13 0.06 -0.03 -0.06 -0.03 -0.12 32 1 -0.01 0.00 0.00 -0.02 -0.04 0.01 0.00 0.08 0.01 33 8 -0.02 0.00 0.02 0.03 0.01 0.03 0.04 0.04 -0.03 34 8 0.01 -0.06 0.00 -0.07 0.05 -0.10 0.04 0.04 0.10 35 8 0.00 0.00 -0.01 -0.04 0.02 0.03 0.01 -0.01 0.01 36 1 0.00 -0.02 -0.04 -0.02 0.04 -0.03 0.02 0.08 0.09 37 8 -0.01 0.00 0.00 0.02 0.02 -0.02 0.01 0.00 0.02 38 1 0.08 -0.01 0.05 0.13 0.03 0.01 -0.14 0.13 -0.18 39 6 0.10 0.00 -0.10 0.02 0.00 -0.05 -0.20 -0.01 0.21 40 8 -0.05 0.00 0.02 -0.02 -0.02 0.00 0.09 0.02 -0.04 41 8 -0.04 0.02 0.04 -0.04 0.03 0.00 0.08 -0.04 -0.07 42 6 0.00 0.02 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.01 43 1 0.03 0.00 -0.01 0.02 -0.03 0.01 -0.06 0.02 0.01 44 1 0.02 0.00 0.00 0.01 -0.02 0.00 -0.05 0.03 0.00 45 1 -0.01 0.07 -0.03 0.00 0.01 -0.01 0.01 -0.12 0.06 46 6 0.13 0.01 -0.05 -0.13 0.03 0.06 0.04 -0.05 -0.02 47 6 0.03 -0.14 0.00 -0.02 0.11 0.00 -0.01 0.02 0.01 48 6 -0.07 -0.05 0.03 0.07 0.02 -0.01 -0.01 0.04 -0.02 49 6 -0.07 0.03 0.03 0.01 -0.02 -0.02 0.08 -0.01 -0.02 50 6 -0.05 0.02 -0.02 -0.02 0.02 -0.02 0.08 -0.04 0.04 51 1 0.10 -0.07 -0.12 -0.12 0.08 0.10 0.06 -0.02 0.02 52 1 -0.05 -0.06 0.04 0.08 0.01 0.00 -0.05 0.05 -0.06 53 1 -0.05 0.06 0.08 -0.02 -0.03 -0.06 0.08 -0.04 -0.03 54 1 -0.06 0.00 -0.02 0.06 0.08 -0.05 0.03 -0.08 0.06 55 1 0.01 -0.17 0.01 -0.01 0.14 0.00 0.00 0.02 0.01 56 8 0.15 -0.09 -0.10 -0.11 0.10 0.09 -0.02 -0.01 0.01 57 8 -0.09 0.07 0.04 0.07 -0.05 -0.02 0.01 -0.01 -0.01 58 1 -0.08 0.15 -0.45 0.06 -0.12 0.34 -0.01 -0.03 0.04 59 8 -0.01 0.09 0.03 0.05 -0.11 0.00 -0.05 0.03 -0.03 60 1 -0.06 -0.05 -0.02 0.09 0.03 0.05 -0.04 -0.01 -0.04 61 8 0.02 0.03 0.03 0.00 -0.05 -0.02 -0.01 0.02 0.00 62 1 0.06 0.09 0.06 0.00 -0.05 -0.01 -0.07 -0.06 -0.04 63 6 0.11 0.06 0.04 -0.10 -0.01 -0.01 0.01 -0.06 -0.03 64 8 -0.02 -0.03 0.04 0.02 0.03 -0.06 0.00 0.00 0.04 65 8 -0.06 0.05 -0.12 0.04 -0.08 0.14 0.01 0.05 -0.06 66 6 -0.06 -0.02 0.10 0.08 0.02 -0.12 -0.04 -0.01 0.07 67 1 -0.06 -0.02 0.09 0.08 0.02 -0.11 -0.04 0.00 0.06 68 1 -0.04 -0.02 0.08 0.05 0.02 -0.10 -0.03 -0.01 0.06 69 1 -0.06 -0.03 0.09 0.07 0.03 -0.11 -0.04 -0.01 0.06 70 19 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 70 71 72 A A A Frequencies -- 617.7019 654.7268 667.3385 Red. masses -- 6.4699 5.2858 4.0791 Frc consts -- 1.4545 1.3350 1.0703 IR Inten -- 25.9587 20.3505 4.7477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.11 0.02 -0.01 2 6 0.06 0.02 0.01 0.01 -0.02 0.00 -0.09 0.16 -0.01 3 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.12 0.08 0.02 4 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.04 -0.08 -0.12 5 6 0.01 -0.01 0.00 0.00 0.01 0.01 -0.07 -0.14 -0.12 6 1 0.07 -0.05 0.02 0.02 -0.01 0.00 -0.13 0.11 0.05 7 1 -0.02 0.01 0.01 -0.01 0.02 0.01 0.08 -0.12 -0.12 8 1 0.06 0.00 0.00 0.03 0.01 0.01 -0.37 -0.13 -0.22 9 1 0.07 0.02 0.01 0.01 -0.02 0.01 -0.13 0.19 -0.12 10 8 -0.02 -0.01 0.01 0.00 -0.01 0.01 -0.04 0.04 -0.05 11 8 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.03 0.04 0.05 12 8 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 0.03 0.10 13 1 0.02 -0.03 -0.02 0.00 -0.01 -0.01 0.07 0.00 0.15 14 8 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.06 -0.05 0.05 15 1 -0.02 0.04 -0.01 -0.01 0.01 -0.01 0.12 -0.11 0.09 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.00 0.07 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.08 18 8 0.01 0.01 0.00 0.00 0.00 0.00 0.06 0.08 -0.06 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 0.01 20 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.01 21 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.08 -0.06 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.09 0.00 23 6 -0.07 -0.05 0.00 0.00 0.02 0.00 0.01 -0.04 0.01 24 6 0.04 0.06 0.03 0.04 -0.01 -0.01 -0.03 0.03 0.01 25 6 -0.02 0.07 -0.02 0.00 0.00 0.00 -0.02 -0.04 -0.01 26 6 -0.03 -0.01 -0.02 -0.02 0.02 0.01 0.03 -0.13 -0.08 27 6 -0.07 -0.07 -0.05 0.00 0.02 -0.02 0.02 -0.06 0.01 28 1 -0.08 0.00 -0.03 0.00 0.03 -0.01 0.04 -0.03 0.03 29 1 -0.05 0.07 -0.01 -0.03 -0.03 -0.01 0.03 0.00 0.02 30 1 0.03 -0.04 0.01 -0.02 0.01 0.01 0.00 -0.17 -0.05 31 1 -0.11 -0.06 -0.03 0.00 0.03 -0.03 -0.03 -0.02 0.04 32 1 0.05 0.05 0.03 0.06 -0.01 0.00 -0.03 0.07 0.02 33 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 0.01 34 8 0.11 -0.09 0.08 0.00 0.06 -0.02 0.00 0.01 0.03 35 8 0.02 -0.01 -0.02 0.00 0.00 0.01 -0.02 -0.01 0.01 36 1 -0.04 -0.29 -0.03 0.04 0.23 0.06 0.05 0.32 0.06 37 8 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 0.04 -0.02 38 1 -0.11 0.01 -0.06 -0.05 -0.03 0.01 0.33 0.14 0.01 39 6 -0.04 -0.01 0.05 -0.01 0.00 0.00 0.01 -0.02 0.01 40 8 0.02 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 41 8 0.03 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.02 0.01 42 6 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 43 1 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.01 44 1 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 45 1 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 0.03 0.00 46 6 -0.02 0.24 -0.02 -0.11 -0.12 0.05 0.01 0.02 0.00 47 6 0.00 -0.05 -0.10 0.07 -0.20 -0.03 -0.01 -0.01 -0.02 48 6 -0.06 -0.08 0.07 -0.10 -0.06 -0.02 -0.02 0.00 -0.01 49 6 -0.13 -0.03 0.09 0.05 0.00 0.04 0.04 -0.02 0.01 50 6 -0.05 0.14 0.00 0.08 -0.06 0.03 0.04 0.00 0.02 51 1 -0.06 0.31 -0.04 -0.21 -0.01 -0.03 0.01 0.05 0.01 52 1 0.05 -0.04 0.22 -0.14 -0.05 -0.06 -0.03 0.01 -0.01 53 1 -0.04 -0.04 0.19 0.10 0.03 0.10 0.06 -0.03 0.02 54 1 -0.12 0.05 0.02 0.16 -0.05 0.01 0.03 -0.01 0.02 55 1 -0.06 0.00 -0.10 0.13 -0.39 -0.03 -0.01 -0.03 -0.02 56 8 -0.02 -0.11 -0.12 0.19 -0.03 0.05 0.00 -0.02 -0.01 57 8 0.05 0.05 0.02 -0.04 0.06 0.03 0.01 0.01 0.00 58 1 0.07 0.08 -0.02 0.05 0.21 -0.38 0.00 0.00 -0.02 59 8 0.01 0.03 0.02 -0.07 0.13 0.00 -0.02 0.02 -0.01 60 1 0.06 -0.01 -0.01 -0.11 -0.02 -0.06 -0.02 -0.02 -0.03 61 8 0.03 -0.09 -0.03 0.01 0.07 0.04 0.01 -0.01 0.00 62 1 0.13 0.07 0.04 -0.04 0.00 0.02 -0.04 -0.06 0.02 63 6 -0.03 0.21 0.16 -0.23 -0.12 -0.09 -0.01 0.01 0.01 64 8 0.03 -0.04 -0.08 -0.05 0.13 -0.09 0.00 0.00 -0.01 65 8 -0.09 -0.13 0.20 0.04 -0.02 0.14 -0.01 0.00 0.02 66 6 0.13 0.01 -0.18 0.10 0.03 -0.13 0.01 0.00 -0.01 67 1 0.12 0.03 -0.22 0.08 -0.01 -0.05 0.01 0.00 -0.01 68 1 0.06 0.05 -0.11 0.17 0.00 -0.20 0.01 0.00 -0.01 69 1 0.12 0.02 -0.18 0.07 0.00 -0.06 0.01 0.00 -0.01 70 19 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 681.1960 694.2599 698.7563 Red. masses -- 3.2197 1.9846 5.1368 Frc consts -- 0.8803 0.5636 1.4777 IR Inten -- 15.6203 61.8278 14.0102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 0.02 0.07 0.03 -0.04 0.19 0.07 -0.10 2 6 -0.05 0.06 -0.01 0.02 -0.09 0.03 0.07 -0.13 0.11 3 6 -0.09 0.00 -0.03 0.06 -0.02 0.01 0.15 -0.06 0.02 4 6 -0.03 -0.01 0.09 0.02 0.04 -0.03 0.03 0.07 -0.05 5 6 0.07 0.04 0.08 -0.04 0.02 -0.01 -0.09 0.05 -0.02 6 1 -0.09 -0.02 -0.11 0.04 0.03 0.02 0.13 0.01 0.05 7 1 0.01 -0.06 0.09 -0.01 0.08 -0.03 -0.01 0.15 -0.03 8 1 0.28 0.05 0.11 -0.16 0.00 0.02 -0.33 -0.01 0.05 9 1 -0.01 0.06 -0.02 0.04 -0.10 0.08 0.19 -0.16 0.20 10 8 0.07 0.02 0.01 -0.03 -0.02 0.02 -0.07 -0.02 0.06 11 8 -0.01 0.05 0.05 -0.02 0.00 -0.02 -0.07 0.10 -0.05 12 8 0.01 -0.03 -0.06 -0.01 0.01 0.00 -0.03 0.02 -0.02 13 1 0.01 -0.01 -0.03 -0.04 0.03 -0.03 -0.11 0.06 -0.08 14 8 0.02 -0.04 -0.01 -0.02 0.03 0.00 -0.04 0.05 0.00 15 1 -0.02 0.01 -0.05 0.00 -0.01 0.02 0.00 0.00 0.05 16 6 -0.06 -0.02 -0.07 0.01 -0.02 0.00 0.02 -0.12 -0.04 17 8 0.01 0.04 -0.09 0.00 -0.01 0.04 0.00 0.01 0.07 18 8 -0.07 -0.08 0.06 -0.01 0.00 -0.02 -0.08 -0.04 -0.02 19 6 0.10 0.08 0.00 -0.01 -0.01 0.00 0.03 0.03 0.00 20 1 0.04 0.03 0.01 0.02 0.02 -0.01 0.08 0.07 -0.02 21 1 0.07 0.06 0.02 0.00 0.00 -0.01 0.04 0.05 -0.03 22 1 0.12 0.10 0.01 -0.04 -0.03 -0.01 -0.04 -0.02 -0.04 23 6 0.01 -0.06 0.02 0.00 0.07 -0.04 0.01 -0.17 0.11 24 6 -0.06 0.03 0.00 -0.03 -0.03 -0.03 -0.02 0.06 0.04 25 6 -0.01 -0.05 -0.01 0.02 -0.04 0.00 -0.02 0.03 -0.01 26 6 0.04 -0.13 -0.08 0.00 0.03 0.03 0.03 -0.10 -0.08 27 6 0.01 -0.06 0.06 0.02 0.06 0.00 -0.05 -0.12 0.07 28 1 0.04 -0.14 0.08 -0.01 0.08 -0.05 0.03 -0.34 0.20 29 1 0.05 0.00 0.03 0.03 -0.04 0.00 0.01 0.07 0.02 30 1 -0.01 -0.14 -0.07 -0.04 0.05 0.02 0.05 -0.10 -0.08 31 1 -0.03 -0.02 0.08 0.04 0.03 -0.01 -0.03 -0.07 0.05 32 1 -0.06 0.06 0.01 -0.04 -0.04 -0.05 -0.01 0.06 0.06 33 8 0.01 0.04 0.01 -0.03 -0.01 -0.02 0.07 0.03 0.04 34 8 -0.01 0.01 0.02 -0.03 -0.01 0.02 0.00 0.01 -0.03 35 8 -0.02 -0.02 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 36 1 0.11 0.66 0.11 0.17 0.84 0.16 -0.02 -0.06 -0.02 37 8 0.01 0.05 -0.03 -0.01 -0.03 0.02 0.02 0.06 -0.05 38 1 0.18 0.17 -0.09 -0.14 -0.06 0.00 -0.03 0.20 -0.22 39 6 0.04 -0.03 -0.02 -0.01 0.03 -0.01 0.07 -0.08 -0.02 40 8 -0.02 0.00 -0.01 0.02 0.01 0.02 -0.06 -0.02 -0.04 41 8 0.00 0.03 0.02 -0.01 -0.03 -0.01 0.01 0.09 0.05 42 6 -0.01 0.03 -0.01 0.01 -0.03 0.01 -0.03 0.08 -0.02 43 1 0.02 0.00 0.01 -0.02 0.01 -0.02 0.05 -0.02 0.05 44 1 0.00 0.05 -0.01 0.01 -0.06 0.01 -0.02 0.15 -0.02 45 1 -0.01 0.06 -0.01 0.01 -0.05 0.00 -0.03 0.15 -0.01 46 6 0.02 0.03 0.00 0.03 0.04 0.00 -0.02 -0.03 0.01 47 6 -0.02 0.00 -0.03 -0.03 0.01 -0.05 0.02 0.00 0.04 48 6 -0.01 0.00 -0.01 -0.01 0.00 -0.02 0.01 0.00 0.01 49 6 0.06 -0.03 0.01 0.06 -0.04 0.01 -0.03 0.01 -0.01 50 6 0.04 0.00 0.03 0.03 -0.01 0.05 -0.03 0.00 -0.05 51 1 0.03 0.05 0.01 0.04 0.03 0.01 -0.02 -0.03 0.00 52 1 -0.03 0.02 -0.02 -0.03 0.02 -0.02 0.02 -0.01 0.01 53 1 0.08 -0.05 0.02 0.07 -0.05 0.02 -0.04 0.02 -0.02 54 1 0.04 0.00 0.03 0.04 0.00 0.04 -0.03 0.04 -0.05 55 1 -0.03 -0.02 -0.03 -0.05 -0.01 -0.05 0.03 0.01 0.03 56 8 -0.02 -0.02 -0.02 -0.03 -0.01 -0.03 0.02 0.01 0.02 57 8 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 58 1 0.00 -0.01 -0.01 -0.01 -0.02 0.01 0.00 0.01 -0.01 59 8 -0.03 0.02 -0.01 -0.02 0.02 -0.01 0.02 -0.01 0.01 60 1 -0.03 -0.02 -0.03 -0.03 -0.02 -0.03 0.02 0.01 0.02 61 8 0.01 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 62 1 -0.07 -0.11 0.04 -0.08 -0.13 0.05 0.02 0.03 0.01 63 6 0.00 0.03 0.02 0.03 0.05 0.03 -0.02 -0.03 -0.02 64 8 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 65 8 -0.02 -0.01 0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 66 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 68 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 69 1 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 716.9075 739.2802 744.0012 Red. masses -- 2.9860 4.4318 4.2944 Frc consts -- 0.9042 1.4271 1.4005 IR Inten -- 48.5583 46.8441 36.9701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.03 0.04 0.07 0.01 0.00 -0.08 -0.01 0.00 2 6 0.07 0.00 -0.09 -0.03 0.07 0.05 0.03 -0.09 -0.06 3 6 0.05 -0.02 0.02 -0.04 0.03 -0.01 0.04 -0.04 0.02 4 6 -0.02 -0.01 0.01 -0.01 -0.02 0.00 0.01 0.03 0.00 5 6 0.03 0.00 -0.01 -0.01 -0.04 0.00 0.01 0.05 0.00 6 1 0.11 -0.10 0.08 -0.04 0.03 -0.04 0.04 -0.03 0.04 7 1 -0.03 -0.01 -0.02 0.02 -0.03 0.03 -0.02 0.03 -0.03 8 1 0.15 0.03 -0.04 -0.01 -0.03 -0.03 0.00 0.04 0.04 9 1 0.04 0.00 -0.12 -0.06 0.07 0.06 0.08 -0.10 -0.07 10 8 0.03 -0.01 -0.08 -0.02 0.02 0.05 0.03 -0.03 -0.06 11 8 0.00 -0.05 -0.04 0.04 -0.01 0.01 -0.05 0.01 0.00 12 8 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 13 1 0.02 -0.02 0.02 0.02 -0.02 -0.01 -0.03 0.03 0.01 14 8 -0.02 0.02 -0.01 0.02 -0.02 0.01 -0.02 0.02 -0.01 15 1 -0.04 0.04 -0.03 0.02 -0.01 0.01 -0.01 0.00 -0.01 16 6 0.01 0.10 0.06 -0.01 -0.06 -0.04 0.01 0.07 0.04 17 8 0.00 -0.02 0.00 0.00 0.01 -0.02 0.01 -0.02 0.02 18 8 0.10 0.07 0.00 -0.06 -0.04 0.00 0.07 0.05 0.00 19 6 -0.07 -0.06 0.00 0.04 0.04 0.00 -0.05 -0.04 0.00 20 1 -0.07 -0.06 0.00 0.03 0.03 0.00 -0.04 -0.03 0.00 21 1 -0.06 -0.06 0.01 0.03 0.03 0.00 -0.04 -0.04 0.00 22 1 -0.04 -0.03 0.02 0.04 0.03 0.00 -0.05 -0.03 0.00 23 6 -0.01 -0.10 0.08 0.01 0.04 -0.05 -0.02 -0.01 0.03 24 6 0.00 0.01 0.02 0.02 0.01 0.07 -0.08 -0.02 -0.02 25 6 -0.02 0.08 -0.03 0.01 0.05 -0.01 0.00 -0.07 0.01 26 6 -0.03 0.08 0.03 -0.03 0.02 0.01 0.04 -0.04 -0.01 27 6 -0.05 -0.03 0.04 -0.02 0.00 -0.10 0.03 0.02 0.10 28 1 -0.02 -0.23 0.13 0.02 0.13 -0.08 -0.05 -0.11 0.04 29 1 -0.07 0.05 -0.03 -0.01 0.01 -0.04 0.05 -0.03 0.02 30 1 0.01 0.10 0.02 0.02 -0.03 0.06 -0.05 0.01 -0.07 31 1 0.00 -0.03 0.00 -0.07 0.01 -0.07 0.06 0.00 0.09 32 1 0.02 -0.03 0.04 0.04 0.02 0.07 -0.15 0.00 -0.06 33 8 0.06 -0.02 0.03 0.01 -0.01 0.00 -0.03 0.02 -0.02 34 8 -0.01 0.00 -0.04 0.04 0.02 0.03 -0.08 0.01 0.05 35 8 0.02 -0.04 -0.03 0.03 -0.03 -0.04 -0.01 0.03 0.02 36 1 0.15 0.73 0.19 0.13 0.52 0.11 -0.11 -0.54 -0.13 37 8 -0.01 0.01 -0.01 -0.02 -0.03 0.03 0.01 0.03 -0.03 38 1 -0.07 -0.07 0.04 -0.02 -0.05 0.05 0.03 0.07 -0.06 39 6 0.04 -0.05 -0.01 -0.04 0.02 0.02 0.04 0.00 -0.04 40 8 -0.04 -0.02 -0.03 0.02 0.01 0.01 -0.01 0.00 0.01 41 8 0.00 0.06 0.03 0.00 -0.02 -0.02 0.00 0.00 0.02 42 6 -0.02 0.04 -0.01 0.01 -0.02 0.01 0.00 0.00 0.00 43 1 0.04 -0.03 0.04 -0.02 0.01 -0.02 0.00 0.00 0.00 44 1 -0.01 0.09 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 45 1 -0.01 0.09 0.00 0.01 -0.04 0.00 0.00 0.02 -0.01 46 6 -0.02 -0.02 0.01 0.01 -0.08 -0.03 0.06 -0.01 -0.04 47 6 0.01 0.01 0.02 0.10 0.06 0.25 0.03 0.04 0.12 48 6 0.01 0.00 0.01 0.08 0.12 0.09 0.05 0.10 0.01 49 6 -0.04 -0.01 -0.01 -0.02 0.02 -0.12 0.19 -0.02 -0.05 50 6 -0.06 0.01 -0.04 -0.11 -0.03 -0.15 0.08 -0.11 0.00 51 1 -0.02 -0.05 0.00 -0.02 -0.10 -0.08 0.06 -0.01 -0.04 52 1 0.03 -0.01 0.02 0.04 0.07 0.02 -0.07 0.12 -0.12 53 1 -0.05 0.01 -0.02 -0.06 -0.05 -0.19 0.18 -0.10 -0.11 54 1 -0.06 0.09 -0.04 -0.28 0.04 -0.09 0.06 -0.25 0.00 55 1 0.02 0.02 0.02 0.12 0.24 0.26 0.02 0.12 0.13 56 8 0.01 0.02 0.01 0.10 -0.03 0.00 0.05 -0.06 -0.04 57 8 -0.01 0.00 0.00 -0.12 -0.05 -0.01 -0.08 -0.03 0.00 58 1 0.00 0.00 0.00 -0.06 0.00 0.01 -0.07 -0.03 0.00 59 8 0.02 -0.02 0.01 0.01 -0.03 0.00 -0.08 0.04 -0.03 60 1 0.02 0.00 0.02 0.07 0.01 0.01 -0.03 -0.03 -0.07 61 8 0.02 -0.02 -0.01 -0.01 -0.07 -0.04 -0.04 0.01 -0.02 62 1 -0.02 -0.05 0.07 -0.05 -0.10 0.02 -0.13 -0.15 -0.16 63 6 0.01 0.00 0.00 -0.02 0.05 0.05 0.03 0.14 0.11 64 8 0.00 0.00 0.00 -0.04 0.03 -0.03 -0.04 0.01 -0.04 65 8 0.00 0.00 -0.01 -0.05 -0.01 0.05 -0.08 -0.03 0.06 66 6 0.00 0.00 0.00 0.04 0.01 -0.06 0.05 0.01 -0.07 67 1 0.00 0.00 0.01 0.04 -0.01 -0.03 0.04 0.00 -0.05 68 1 0.00 0.00 0.00 0.07 0.00 -0.08 0.07 0.01 -0.08 69 1 -0.01 0.00 0.01 0.03 -0.01 -0.02 0.04 -0.01 -0.03 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 765.7640 784.8611 798.7336 Red. masses -- 5.5471 9.2462 5.4680 Frc consts -- 1.9165 3.3558 2.0553 IR Inten -- 1.7486 17.0191 19.5153 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.02 -0.34 -0.05 0.08 -0.09 0.01 -0.03 2 6 -0.02 0.10 0.05 0.00 0.02 0.10 -0.08 -0.17 -0.01 3 6 -0.04 0.05 -0.02 0.05 -0.02 0.00 -0.15 -0.06 -0.01 4 6 -0.02 -0.04 0.00 0.04 -0.01 -0.12 0.06 0.10 -0.02 5 6 -0.01 -0.07 -0.01 -0.04 0.01 -0.06 0.00 0.15 0.03 6 1 -0.02 0.03 -0.02 0.04 0.01 0.04 -0.26 0.12 -0.11 7 1 0.01 -0.04 0.05 0.02 0.01 -0.13 0.04 0.02 -0.13 8 1 0.04 -0.04 -0.07 0.31 0.12 -0.21 -0.32 0.05 0.19 9 1 -0.12 0.10 0.06 -0.02 -0.01 0.21 0.10 -0.18 -0.02 10 8 -0.05 0.03 0.07 0.06 0.12 0.01 0.05 -0.07 -0.02 11 8 0.06 -0.05 -0.03 -0.01 -0.02 -0.03 0.04 0.07 0.08 12 8 0.00 0.00 -0.01 -0.01 0.03 0.02 0.02 0.00 -0.02 13 1 -0.02 0.00 -0.04 -0.03 0.04 0.01 -0.03 0.10 0.10 14 8 0.02 -0.02 0.01 -0.02 0.02 0.02 -0.01 -0.01 0.00 15 1 0.00 0.01 0.01 0.06 -0.08 0.04 0.08 -0.13 0.04 16 6 -0.02 -0.06 -0.04 0.50 -0.46 -0.12 0.08 -0.02 0.01 17 8 -0.01 0.01 -0.02 -0.08 0.09 -0.01 0.00 0.01 0.02 18 8 -0.06 -0.05 -0.01 -0.07 0.15 0.07 0.03 0.05 0.02 19 6 0.05 0.04 0.00 -0.03 -0.01 -0.01 -0.04 -0.03 0.00 20 1 0.03 0.03 0.01 -0.10 -0.06 0.03 -0.03 -0.02 0.00 21 1 0.04 0.03 0.00 -0.02 -0.03 0.04 -0.03 -0.03 0.00 22 1 0.05 0.03 0.00 0.05 0.03 0.03 -0.04 -0.03 0.00 23 6 0.11 -0.07 0.06 -0.02 0.02 0.02 0.15 -0.05 -0.09 24 6 -0.07 -0.02 -0.03 0.01 -0.02 -0.01 -0.06 0.05 0.00 25 6 -0.07 0.18 -0.04 0.02 -0.01 0.01 -0.07 0.06 -0.05 26 6 -0.03 0.18 0.09 0.01 0.01 0.01 -0.02 0.00 -0.01 27 6 0.08 -0.04 -0.04 -0.04 0.00 -0.02 0.16 0.03 0.04 28 1 0.13 0.07 0.02 -0.02 -0.02 0.04 0.15 0.19 -0.19 29 1 -0.16 0.17 -0.02 0.02 -0.01 0.01 -0.08 0.08 -0.02 30 1 0.09 0.18 0.11 0.03 0.01 0.01 -0.07 0.02 -0.03 31 1 0.15 -0.02 -0.09 -0.01 -0.02 -0.03 0.11 0.08 0.07 32 1 -0.07 -0.14 -0.04 0.00 -0.03 -0.02 -0.05 0.07 0.01 33 8 0.06 -0.13 0.04 0.02 0.01 0.01 -0.07 -0.08 -0.03 34 8 -0.12 0.01 -0.06 -0.02 0.00 -0.02 0.03 -0.03 0.05 35 8 0.03 -0.02 -0.03 -0.01 0.00 0.01 0.02 -0.01 -0.03 36 1 -0.04 -0.19 0.11 0.00 -0.02 -0.03 0.00 0.03 0.11 37 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 38 1 -0.09 -0.20 0.15 -0.03 0.00 -0.01 0.00 0.01 0.00 39 6 -0.07 -0.10 0.14 0.03 0.02 -0.04 -0.13 -0.09 0.20 40 8 -0.05 -0.05 -0.11 0.00 0.00 0.01 -0.01 -0.03 -0.08 41 8 0.05 0.10 0.01 -0.01 -0.01 0.00 0.07 0.06 -0.01 42 6 -0.02 0.04 -0.02 0.00 -0.01 0.00 -0.02 0.03 -0.02 43 1 0.08 -0.10 0.11 -0.01 0.00 -0.01 0.05 -0.07 0.09 44 1 -0.03 0.18 -0.02 0.01 -0.03 0.00 -0.03 0.15 -0.02 45 1 -0.01 0.11 0.02 0.00 -0.01 0.00 -0.01 0.07 0.03 46 6 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.06 0.06 -0.02 47 6 -0.04 0.00 -0.06 -0.01 0.00 -0.01 0.03 0.01 0.05 48 6 0.00 0.00 -0.05 0.00 0.00 -0.01 0.01 0.02 0.03 49 6 0.14 -0.03 0.03 0.02 0.00 0.01 -0.04 0.01 -0.03 50 6 0.05 -0.11 0.05 0.00 -0.02 0.01 0.02 0.09 0.00 51 1 0.03 -0.09 0.01 0.00 -0.04 0.00 0.03 0.17 0.00 52 1 -0.07 0.03 -0.10 -0.01 0.00 -0.01 0.02 0.02 0.03 53 1 0.13 -0.02 0.03 0.01 0.00 0.01 -0.03 -0.03 -0.04 54 1 0.21 -0.22 0.00 0.03 -0.04 0.00 -0.07 0.14 0.03 55 1 -0.05 -0.07 -0.06 -0.01 -0.02 -0.01 0.01 0.07 0.05 56 8 -0.02 0.01 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 57 8 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 58 1 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.01 59 8 -0.04 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.06 -0.02 -0.04 -0.01 0.00 0.00 0.03 0.01 0.01 61 8 -0.01 0.05 0.02 0.00 0.01 0.00 0.00 -0.04 -0.02 62 1 -0.11 -0.12 -0.09 -0.01 -0.01 -0.01 0.04 0.02 0.03 63 6 0.08 0.13 0.08 0.02 0.03 0.02 -0.09 -0.12 -0.06 64 8 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.02 0.01 0.02 65 8 -0.04 -0.03 0.01 -0.01 -0.01 0.00 0.02 0.03 0.01 66 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 67 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 69 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 816.5318 828.4196 853.7001 Red. masses -- 5.0167 5.6041 2.5151 Frc consts -- 1.9707 2.2660 1.0800 IR Inten -- 25.6673 5.9719 22.3781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.02 0.01 -0.02 2 6 -0.03 -0.09 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.01 3 6 -0.10 -0.05 0.00 -0.01 0.00 0.00 0.06 0.03 0.00 4 6 0.04 0.06 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 5 6 0.02 0.10 0.03 0.00 0.01 0.00 -0.10 -0.06 -0.03 6 1 -0.16 0.04 -0.07 -0.01 0.00 0.00 0.05 0.06 0.03 7 1 0.02 -0.01 -0.10 0.00 0.00 -0.01 0.01 0.07 0.14 8 1 -0.32 0.00 0.17 -0.02 0.00 0.01 0.72 0.12 -0.24 9 1 0.12 -0.08 -0.04 0.00 0.00 0.00 -0.07 -0.03 0.03 10 8 0.03 -0.07 -0.03 0.00 -0.01 0.00 0.01 0.04 0.00 11 8 0.03 0.06 0.07 0.01 0.00 0.00 -0.03 -0.02 -0.02 12 8 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 13 1 0.03 0.03 0.08 -0.01 0.01 0.00 -0.04 -0.01 -0.05 14 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 15 1 0.05 -0.08 0.03 0.00 -0.01 0.00 -0.01 0.01 -0.01 16 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 17 8 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 18 8 0.03 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 19 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 21 1 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 23 6 0.02 0.01 -0.05 0.03 -0.03 0.00 0.04 -0.03 -0.07 24 6 0.05 0.07 0.12 0.29 -0.02 -0.26 0.00 0.02 0.06 25 6 0.03 0.04 0.03 0.02 -0.12 0.00 -0.02 -0.11 -0.02 26 6 -0.01 -0.09 -0.06 -0.05 0.01 -0.01 -0.03 0.03 0.00 27 6 -0.05 0.01 -0.08 0.00 0.00 0.00 0.07 0.01 0.09 28 1 0.03 0.09 -0.07 0.04 0.00 -0.01 0.01 -0.02 -0.11 29 1 0.08 0.04 0.00 -0.09 -0.14 0.05 -0.07 -0.21 -0.11 30 1 0.04 -0.16 0.00 -0.06 0.04 -0.04 -0.18 0.10 -0.08 31 1 -0.17 0.09 -0.02 0.00 0.03 -0.01 0.11 -0.05 0.08 32 1 0.13 0.14 0.19 0.31 -0.06 -0.26 -0.03 0.14 0.05 33 8 0.02 -0.02 0.01 -0.10 0.10 -0.02 -0.08 0.07 -0.06 34 8 0.06 0.07 -0.05 0.09 0.05 -0.04 0.04 0.01 0.05 35 8 0.02 -0.02 -0.05 -0.08 0.06 0.14 0.02 0.01 -0.02 36 1 0.04 0.04 -0.05 -0.04 0.13 0.01 0.01 0.02 0.00 37 8 -0.01 -0.02 0.03 0.02 0.01 -0.01 0.01 0.01 -0.01 38 1 0.07 0.09 -0.05 0.00 0.01 -0.02 -0.02 -0.02 0.01 39 6 -0.04 0.02 0.01 0.00 -0.08 0.10 -0.04 -0.04 0.07 40 8 0.02 0.01 0.01 -0.05 -0.04 -0.08 0.01 -0.01 -0.02 41 8 -0.01 -0.02 -0.02 0.07 0.06 0.05 0.04 0.02 0.01 42 6 0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.01 0.02 -0.01 43 1 -0.02 0.02 -0.02 0.09 -0.11 0.10 0.01 -0.01 0.02 44 1 0.00 -0.03 0.00 -0.01 0.15 -0.01 -0.01 0.06 -0.01 45 1 0.00 -0.04 0.00 0.00 0.11 0.02 -0.01 0.03 0.00 46 6 -0.15 -0.14 0.03 -0.08 -0.14 0.03 -0.03 -0.01 -0.01 47 6 -0.04 -0.02 -0.07 0.00 0.03 0.00 0.00 -0.01 0.01 48 6 -0.06 -0.07 -0.02 0.06 0.07 -0.04 -0.05 -0.06 0.03 49 6 0.02 -0.02 0.03 -0.09 0.01 0.03 0.01 0.00 -0.03 50 6 -0.08 -0.16 -0.09 -0.04 -0.02 0.20 -0.03 -0.02 -0.10 51 1 -0.09 -0.34 0.02 -0.12 -0.35 -0.13 -0.01 -0.01 0.03 52 1 -0.03 -0.11 -0.01 0.07 0.12 0.01 -0.04 -0.12 0.00 53 1 0.04 0.06 0.10 -0.25 0.10 -0.11 0.09 -0.01 0.05 54 1 -0.01 -0.26 -0.12 0.01 0.09 0.18 -0.12 -0.08 -0.07 55 1 0.03 -0.14 -0.08 -0.07 0.03 0.02 0.05 -0.01 0.00 56 8 -0.01 0.10 0.08 0.02 -0.03 -0.05 -0.01 0.04 0.04 57 8 0.06 0.03 -0.01 -0.05 -0.03 0.02 0.04 0.02 -0.01 58 1 0.03 0.01 -0.03 -0.06 -0.04 0.05 0.04 0.03 -0.03 59 8 0.03 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 60 1 0.00 -0.02 0.00 -0.08 0.04 0.04 0.06 -0.02 -0.01 61 8 0.00 0.08 0.04 0.00 -0.03 -0.02 0.00 0.02 0.02 62 1 -0.04 0.01 -0.01 0.05 0.06 0.04 -0.01 0.01 0.00 63 6 0.16 0.20 0.10 0.07 0.10 0.05 0.02 0.03 0.01 64 8 -0.03 -0.02 -0.03 -0.03 0.00 -0.02 0.00 -0.01 0.00 65 8 -0.03 -0.05 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 -0.01 66 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 67 1 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 68 1 0.01 0.00 -0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 69 1 -0.02 -0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 860.3542 864.7653 887.2264 Red. masses -- 4.2125 2.0202 3.6472 Frc consts -- 1.8372 0.8901 1.6915 IR Inten -- 15.0106 26.3443 10.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.02 -0.07 0.00 -0.04 0.06 2 6 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.03 -0.02 0.02 3 6 -0.03 0.00 -0.01 -0.01 0.01 0.00 0.10 0.00 0.00 4 6 0.00 0.00 -0.01 0.01 0.02 0.01 0.00 -0.03 0.01 5 6 0.01 0.02 0.00 -0.13 0.00 -0.02 0.08 -0.10 -0.01 6 1 -0.04 0.01 -0.02 -0.05 0.08 -0.02 0.10 0.01 0.04 7 1 0.00 -0.02 -0.02 0.05 0.06 0.11 -0.05 0.06 0.03 8 1 -0.13 -0.01 0.03 0.81 0.19 -0.21 -0.20 -0.16 0.04 9 1 0.00 0.00 -0.01 0.03 -0.05 -0.02 -0.08 -0.05 0.13 10 8 -0.01 -0.01 0.02 0.03 -0.01 -0.01 -0.01 0.10 -0.05 11 8 0.02 0.00 -0.04 0.00 0.03 0.04 -0.06 -0.01 0.00 12 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.03 13 1 -0.02 0.03 0.00 0.01 -0.01 0.00 -0.02 -0.02 -0.05 14 8 0.00 0.00 0.00 0.02 -0.01 0.02 -0.03 0.03 -0.02 15 1 0.01 -0.01 0.01 0.04 -0.06 0.01 -0.08 0.08 -0.04 16 6 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.00 0.01 17 8 0.00 0.00 0.00 0.02 -0.01 0.04 -0.01 0.00 -0.03 18 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 -0.01 19 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.02 0.02 0.00 20 1 0.00 0.00 0.00 0.02 0.02 -0.01 -0.01 -0.01 0.01 21 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.00 0.02 22 1 0.01 0.00 0.00 -0.07 -0.04 -0.02 0.05 0.03 0.01 23 6 0.04 -0.08 -0.03 0.02 0.01 0.02 0.05 -0.02 -0.04 24 6 0.06 -0.02 -0.02 -0.01 0.03 -0.02 -0.04 0.08 0.11 25 6 -0.16 0.04 -0.11 0.00 0.09 0.01 0.00 -0.03 0.02 26 6 -0.02 0.06 0.03 0.01 -0.06 -0.03 -0.02 -0.03 -0.03 27 6 0.13 -0.17 0.17 -0.02 0.02 -0.03 0.04 0.06 0.05 28 1 0.11 -0.07 0.02 0.03 0.03 0.02 0.02 -0.02 -0.07 29 1 -0.33 -0.08 -0.16 0.06 0.18 0.08 0.06 -0.05 -0.03 30 1 -0.05 0.12 -0.03 0.09 -0.10 0.02 -0.11 0.01 -0.07 31 1 0.15 -0.35 0.20 -0.05 0.10 -0.03 0.07 0.11 0.01 32 1 0.12 -0.07 0.01 0.06 -0.03 0.02 0.04 0.24 0.19 33 8 0.02 0.01 0.04 0.04 -0.08 0.04 -0.03 -0.03 -0.02 34 8 0.02 0.04 -0.01 0.01 0.00 -0.04 0.05 0.00 -0.06 35 8 0.00 0.01 0.02 0.00 -0.01 0.00 0.04 -0.01 -0.06 36 1 -0.06 -0.01 0.25 -0.01 -0.01 0.01 0.05 0.06 -0.04 37 8 0.01 0.04 -0.04 -0.01 -0.01 0.01 0.00 -0.01 0.01 38 1 -0.02 -0.02 0.00 0.03 0.07 -0.05 0.02 0.05 -0.04 39 6 -0.08 0.03 -0.08 -0.01 0.02 -0.03 -0.04 -0.01 0.03 40 8 0.15 0.08 0.17 0.02 0.01 0.02 0.02 0.00 0.00 41 8 -0.11 -0.07 -0.11 -0.03 -0.01 -0.02 0.00 0.00 -0.02 42 6 -0.01 0.08 -0.01 0.01 -0.01 0.01 0.00 0.01 0.00 43 1 -0.21 0.32 -0.21 -0.03 0.04 -0.03 -0.01 0.02 -0.01 44 1 -0.01 -0.18 -0.01 0.00 -0.05 0.00 0.00 0.00 0.00 45 1 -0.03 -0.13 -0.05 0.00 -0.04 -0.01 0.00 -0.01 0.00 46 6 -0.03 -0.04 0.01 0.01 -0.02 0.01 0.09 0.01 -0.02 47 6 0.00 0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 -0.07 48 6 0.01 0.02 -0.01 0.04 0.05 -0.03 0.09 0.13 -0.10 49 6 -0.02 0.00 0.01 -0.03 0.00 0.03 -0.14 -0.02 0.12 50 6 -0.01 0.00 0.04 0.01 0.01 0.07 0.03 -0.11 0.04 51 1 -0.04 -0.10 -0.03 -0.01 -0.04 -0.02 0.12 0.04 0.04 52 1 0.02 0.03 0.01 0.05 0.10 0.01 0.17 0.27 0.10 53 1 -0.05 0.02 -0.02 -0.09 0.02 -0.03 -0.31 0.12 -0.01 54 1 0.02 0.04 0.04 0.10 0.04 0.05 0.20 -0.27 -0.03 55 1 -0.02 0.00 0.00 -0.04 -0.01 -0.01 -0.05 -0.21 -0.06 56 8 0.01 -0.01 -0.01 0.01 -0.02 -0.02 0.00 0.00 0.03 57 8 -0.01 -0.01 0.01 -0.03 -0.02 0.01 -0.07 -0.05 0.03 58 1 -0.02 -0.01 0.01 -0.03 -0.02 0.03 -0.07 -0.05 0.06 59 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.03 0.00 60 1 -0.02 0.01 0.01 -0.05 0.02 0.02 -0.20 0.10 0.09 61 8 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.03 -0.02 62 1 0.01 0.00 0.00 0.01 0.01 0.00 0.04 0.09 0.04 63 6 0.02 0.03 0.01 0.00 0.00 0.00 -0.02 -0.01 0.02 64 8 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 65 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.02 0.03 66 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.03 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 68 1 0.00 0.00 -0.01 0.01 0.00 -0.01 0.03 0.01 -0.03 69 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.01 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 890.8249 902.6355 915.7332 Red. masses -- 4.0460 4.3237 3.9555 Frc consts -- 1.8917 2.0755 1.9543 IR Inten -- 3.7096 9.0763 53.3955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.06 0.00 0.03 -0.02 0.01 -0.08 0.01 2 6 0.04 0.04 -0.03 0.03 0.04 -0.02 -0.04 -0.10 0.09 3 6 -0.12 0.01 0.00 -0.03 0.01 0.00 -0.04 -0.08 -0.01 4 6 0.00 0.03 -0.01 -0.02 -0.01 0.00 0.08 0.08 -0.03 5 6 -0.08 0.13 0.01 -0.02 0.06 0.00 0.01 -0.13 0.04 6 1 -0.10 -0.04 -0.04 0.00 -0.04 0.00 -0.14 0.10 -0.03 7 1 0.06 -0.09 -0.05 0.01 -0.06 -0.02 0.05 0.14 0.00 8 1 0.15 0.19 -0.05 -0.03 0.08 -0.04 0.25 -0.18 0.21 9 1 0.08 0.08 -0.18 0.00 0.06 -0.11 0.14 -0.16 0.34 10 8 0.01 -0.13 0.07 0.00 -0.06 0.05 0.00 0.14 -0.13 11 8 0.07 -0.01 -0.02 0.02 -0.02 -0.02 0.03 0.06 0.05 12 8 0.01 -0.01 -0.04 0.00 -0.01 -0.01 0.00 0.01 0.02 13 1 0.02 0.02 0.04 0.01 0.00 -0.01 0.00 0.06 0.12 14 8 0.04 -0.03 0.02 0.02 -0.02 0.01 -0.06 0.03 -0.02 15 1 0.09 -0.09 0.04 0.02 -0.01 0.01 0.06 -0.11 0.05 16 6 0.02 -0.01 -0.02 0.01 -0.01 -0.01 -0.04 0.05 0.02 17 8 0.01 0.00 0.04 0.00 0.00 0.01 0.00 -0.01 -0.02 18 8 0.00 0.01 0.01 0.00 0.00 0.00 0.02 0.00 0.00 19 6 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 20 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 21 1 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 22 1 -0.06 -0.04 -0.02 -0.02 -0.01 -0.01 0.02 0.01 0.01 23 6 -0.06 -0.01 -0.01 -0.02 -0.02 -0.03 0.04 -0.02 -0.10 24 6 0.03 -0.07 0.04 -0.07 0.02 0.22 0.03 -0.10 0.02 25 6 0.01 -0.07 0.00 0.02 -0.11 0.04 0.04 -0.01 0.01 26 6 0.00 0.09 0.05 -0.01 0.06 0.02 0.01 0.06 0.04 27 6 -0.05 -0.09 -0.05 -0.02 -0.01 -0.02 -0.13 -0.11 -0.08 28 1 -0.03 0.00 0.02 -0.03 -0.04 -0.03 0.18 0.12 -0.03 29 1 -0.09 -0.21 -0.10 0.01 -0.26 -0.14 -0.03 -0.08 -0.03 30 1 0.02 0.08 0.06 -0.09 0.09 -0.01 0.15 0.03 0.08 31 1 -0.10 -0.22 0.02 -0.04 -0.08 0.01 -0.32 -0.28 0.09 32 1 -0.03 -0.07 -0.01 -0.06 0.24 0.26 -0.04 -0.23 -0.05 33 8 0.01 0.13 0.00 0.00 0.08 -0.03 0.06 0.13 0.06 34 8 -0.03 -0.01 -0.01 -0.01 -0.01 -0.08 -0.08 -0.01 -0.01 35 8 0.00 0.01 0.00 0.05 -0.01 -0.09 -0.01 0.01 0.02 36 1 0.02 0.08 -0.01 0.05 -0.10 -0.12 -0.01 -0.01 -0.03 37 8 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 38 1 -0.05 -0.11 0.08 -0.04 -0.08 0.06 -0.03 -0.03 0.01 39 6 0.04 -0.01 -0.01 0.00 -0.02 0.02 -0.04 -0.03 0.04 40 8 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.01 41 8 0.02 0.00 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 42 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 43 1 0.02 -0.02 0.02 0.01 -0.01 0.01 -0.02 0.03 -0.01 44 1 0.00 0.03 0.00 0.00 0.03 0.00 -0.01 0.02 -0.01 45 1 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 0.02 -0.01 46 6 0.16 0.08 -0.06 -0.17 -0.01 0.11 -0.02 0.06 0.00 47 6 0.00 -0.01 -0.03 0.01 -0.01 -0.08 0.01 -0.02 -0.02 48 6 0.03 0.06 -0.07 0.09 0.10 0.01 0.02 0.03 0.00 49 6 -0.10 -0.01 0.07 0.08 -0.01 0.05 0.05 -0.01 0.02 50 6 0.02 -0.15 -0.06 0.03 0.15 0.09 0.00 0.01 -0.03 51 1 0.22 0.19 0.09 -0.28 -0.08 -0.07 -0.03 0.11 0.01 52 1 0.09 0.12 0.03 0.09 0.28 0.13 0.01 0.07 0.02 53 1 -0.21 0.10 0.01 0.11 -0.11 0.04 0.07 -0.04 0.02 54 1 0.07 -0.40 -0.09 0.16 0.34 0.05 0.02 -0.03 -0.03 55 1 0.02 -0.18 -0.03 -0.11 -0.03 -0.05 0.00 -0.05 -0.01 56 8 -0.02 0.03 0.06 0.05 -0.05 -0.08 0.01 -0.01 0.00 57 8 -0.02 -0.02 0.01 -0.08 -0.05 0.05 -0.02 -0.01 0.01 58 1 -0.02 -0.02 0.02 -0.05 0.00 0.02 0.01 0.02 -0.01 59 8 0.02 -0.02 0.00 -0.04 0.01 -0.01 -0.01 0.01 0.00 60 1 -0.13 0.07 0.07 -0.02 -0.02 -0.03 0.00 -0.01 -0.01 61 8 0.01 0.05 0.00 -0.01 -0.06 -0.03 0.00 -0.01 0.00 62 1 0.02 0.07 0.03 -0.04 -0.11 -0.06 -0.04 -0.07 -0.03 63 6 -0.05 -0.04 0.01 0.04 0.03 -0.03 -0.01 0.00 -0.02 64 8 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.02 -0.01 0.00 65 8 -0.03 0.02 0.04 0.06 -0.03 -0.05 0.02 -0.01 -0.01 66 6 0.02 0.00 -0.03 -0.04 0.00 0.05 -0.02 0.00 0.02 67 1 0.01 0.00 -0.03 -0.03 0.00 0.04 -0.01 0.01 0.00 68 1 0.02 0.01 -0.01 -0.03 -0.01 0.04 -0.03 0.00 0.03 69 1 0.02 0.00 -0.03 -0.04 0.00 0.04 -0.01 0.00 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 930.2895 931.9530 938.6099 Red. masses -- 3.7424 4.0314 3.3035 Frc consts -- 1.9082 2.0630 1.7148 IR Inten -- 13.7761 43.4493 2.3336 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.04 0.04 -0.04 0.03 -0.01 0.03 2 6 0.00 0.00 0.01 -0.04 0.03 -0.02 0.04 0.00 0.00 3 6 0.00 0.00 0.00 0.15 0.07 0.03 -0.12 -0.04 -0.02 4 6 0.00 0.00 0.00 -0.09 -0.09 0.08 0.06 0.06 -0.06 5 6 0.00 0.00 0.00 0.04 0.07 -0.07 -0.03 -0.03 0.05 6 1 0.00 0.00 0.00 0.20 -0.04 0.02 -0.14 0.01 -0.02 7 1 0.00 0.00 0.00 -0.10 -0.05 0.10 0.07 0.01 -0.08 8 1 0.00 0.00 0.01 -0.25 0.10 -0.20 0.14 -0.04 0.11 9 1 0.00 0.00 0.01 -0.18 0.07 -0.20 0.12 -0.02 0.09 10 8 0.00 0.00 -0.01 0.03 -0.07 0.01 -0.03 0.02 0.01 11 8 0.01 0.00 0.01 -0.09 0.00 0.06 0.09 -0.03 -0.05 12 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 13 1 0.01 -0.01 0.00 0.00 -0.11 -0.19 0.05 0.03 0.14 14 8 0.00 0.00 0.00 0.04 -0.01 0.01 -0.02 0.00 -0.01 15 1 0.00 0.00 0.00 -0.15 0.20 -0.11 0.11 -0.14 0.08 16 6 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.01 0.00 0.02 17 8 0.00 0.00 0.00 0.01 0.01 0.03 -0.01 -0.01 -0.02 18 8 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 19 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.02 0.02 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 -0.01 -0.01 -0.01 0.01 0.01 0.01 22 1 0.00 0.00 0.00 -0.05 -0.03 -0.01 0.04 0.02 0.01 23 6 0.03 -0.04 -0.03 0.16 -0.08 -0.08 -0.03 -0.11 0.14 24 6 -0.05 0.01 0.09 0.02 -0.02 -0.06 0.00 0.05 -0.04 25 6 0.05 -0.07 0.05 0.10 0.00 0.06 0.09 -0.05 0.07 26 6 -0.02 0.04 0.01 -0.03 -0.02 -0.01 -0.06 0.03 -0.03 27 6 -0.06 0.00 -0.05 -0.11 0.03 -0.07 0.02 0.14 -0.05 28 1 0.09 -0.05 0.02 0.26 -0.06 0.01 -0.09 -0.35 0.18 29 1 0.07 -0.12 -0.02 0.18 0.11 0.14 0.15 0.01 0.10 30 1 -0.03 0.05 0.00 0.02 -0.03 0.00 -0.14 0.05 -0.04 31 1 -0.11 -0.01 -0.02 -0.19 0.14 -0.05 0.19 0.44 -0.25 32 1 -0.03 0.10 0.12 -0.04 -0.15 -0.12 -0.06 0.10 -0.07 33 8 0.03 0.06 0.02 0.03 0.05 0.06 -0.04 -0.01 -0.04 34 8 -0.02 -0.01 -0.08 -0.05 -0.02 0.00 0.00 -0.02 0.01 35 8 0.02 0.00 -0.04 -0.03 0.01 0.03 0.00 0.01 0.00 36 1 0.04 -0.02 -0.14 0.02 0.02 -0.15 0.05 0.03 -0.18 37 8 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 0.02 38 1 -0.02 -0.04 0.03 0.06 0.02 0.00 -0.05 -0.05 0.03 39 6 -0.04 -0.04 0.03 -0.12 -0.08 0.08 -0.03 -0.08 -0.02 40 8 0.04 -0.01 0.03 0.09 -0.03 0.06 0.09 -0.05 0.09 41 8 -0.01 0.00 -0.02 -0.03 0.00 -0.07 -0.05 0.00 -0.05 42 6 -0.02 0.05 -0.02 -0.04 0.11 -0.04 -0.05 0.14 -0.04 43 1 -0.04 0.07 -0.03 -0.09 0.17 -0.08 -0.10 0.19 -0.09 44 1 -0.01 0.01 -0.02 -0.03 0.01 -0.04 -0.03 0.01 -0.04 45 1 -0.02 0.01 -0.01 -0.04 0.01 -0.03 -0.05 0.03 -0.04 46 6 0.18 -0.16 0.03 -0.02 0.08 -0.02 -0.02 0.04 -0.02 47 6 -0.08 0.10 0.06 0.02 -0.03 0.01 0.02 -0.02 0.01 48 6 -0.08 -0.11 -0.01 0.01 0.01 0.01 0.00 0.00 0.01 49 6 -0.04 0.00 -0.06 0.04 0.00 0.01 0.01 0.00 0.00 50 6 0.05 0.05 0.13 -0.02 -0.02 -0.03 -0.01 -0.02 -0.01 51 1 0.21 -0.31 -0.02 -0.03 0.14 0.01 -0.03 0.07 0.00 52 1 -0.12 -0.31 -0.20 -0.01 0.03 0.00 0.00 0.01 0.00 53 1 -0.09 0.06 -0.09 0.05 -0.02 0.01 0.01 0.00 0.00 54 1 0.14 0.40 0.12 -0.03 -0.13 -0.04 -0.03 -0.10 -0.01 55 1 -0.07 0.29 0.04 0.03 -0.05 0.01 0.02 -0.02 0.01 56 8 -0.03 -0.03 -0.08 0.00 0.00 0.02 0.00 0.00 0.01 57 8 0.07 0.05 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 58 1 -0.07 -0.10 0.06 0.03 0.03 -0.03 0.02 0.02 -0.02 59 8 0.02 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 60 1 0.03 0.00 0.01 0.01 -0.01 -0.01 0.01 0.00 -0.01 61 8 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 62 1 0.06 0.12 0.07 -0.03 -0.05 -0.03 -0.01 -0.01 0.00 63 6 -0.02 -0.04 0.06 -0.01 0.00 -0.02 0.00 0.01 -0.01 64 8 -0.07 0.04 0.01 0.03 -0.01 0.00 0.02 -0.01 0.00 65 8 -0.06 0.03 0.04 0.02 -0.01 -0.01 0.01 0.00 0.00 66 6 0.06 0.01 -0.08 -0.02 0.00 0.03 -0.01 0.00 0.02 67 1 0.04 -0.02 -0.02 -0.01 0.01 0.00 -0.01 0.00 0.00 68 1 0.10 0.00 -0.12 -0.04 0.00 0.04 -0.02 0.00 0.03 69 1 0.04 -0.01 -0.02 -0.01 0.01 0.00 -0.01 0.00 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 980.1502 987.0109 1014.4561 Red. masses -- 3.0130 4.1393 4.5390 Frc consts -- 1.7054 2.3759 2.7522 IR Inten -- 13.3070 156.6530 66.8352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.03 -0.13 -0.01 -0.03 -0.05 2 6 0.00 0.00 0.01 -0.10 -0.11 0.19 0.02 0.05 0.08 3 6 0.00 0.00 0.00 -0.01 0.11 -0.02 -0.03 -0.02 0.01 4 6 0.00 0.00 0.00 -0.11 -0.01 0.17 -0.02 0.04 -0.02 5 6 0.00 0.00 0.00 0.08 -0.03 -0.12 0.00 0.01 0.01 6 1 0.00 0.00 0.00 -0.16 0.33 -0.18 0.00 -0.10 -0.01 7 1 0.00 0.00 0.00 -0.09 0.13 0.33 0.00 -0.02 -0.05 8 1 0.00 0.00 0.01 -0.23 -0.10 -0.06 0.04 -0.07 0.19 9 1 0.00 0.00 0.01 -0.01 -0.12 0.28 0.00 0.05 0.11 10 8 0.00 0.00 0.00 0.01 0.02 -0.08 -0.01 -0.01 -0.02 11 8 0.00 0.00 0.00 0.15 0.06 -0.05 0.04 -0.05 -0.07 12 8 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 -0.03 13 1 0.00 0.00 0.00 -0.05 -0.06 -0.18 0.02 0.01 0.03 14 8 0.00 0.00 0.00 0.06 -0.05 0.01 0.03 -0.02 0.01 15 1 0.00 0.00 0.00 -0.19 0.23 -0.15 0.04 -0.03 0.02 16 6 0.00 0.00 0.00 0.01 0.04 -0.08 -0.01 0.02 -0.04 17 8 0.00 0.00 0.00 0.07 0.04 0.07 0.04 0.02 0.02 18 8 0.00 0.00 0.00 0.02 0.00 0.04 0.00 0.00 0.02 19 6 0.00 0.00 0.00 -0.08 -0.07 0.00 -0.04 -0.03 0.00 20 1 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 -0.01 21 1 0.00 0.00 0.00 -0.05 -0.04 -0.04 -0.02 -0.02 -0.02 22 1 0.00 0.00 0.00 -0.16 -0.10 -0.04 -0.06 -0.04 -0.01 23 6 0.00 0.00 0.00 -0.10 -0.02 0.09 0.13 -0.08 0.02 24 6 0.01 0.04 0.04 0.00 0.00 0.00 -0.07 0.13 -0.12 25 6 -0.02 -0.03 0.02 -0.01 -0.02 0.00 0.08 -0.10 0.08 26 6 -0.01 0.01 0.00 0.01 0.05 0.00 -0.14 0.04 0.00 27 6 -0.01 -0.02 0.00 0.04 0.01 -0.03 -0.09 -0.05 0.07 28 1 0.02 0.03 0.00 -0.12 -0.07 0.08 0.25 -0.14 0.15 29 1 -0.03 -0.09 -0.04 -0.07 -0.09 -0.04 0.20 0.06 0.19 30 1 -0.02 0.02 -0.01 0.03 0.03 0.03 -0.36 0.18 -0.14 31 1 -0.02 -0.06 0.03 0.13 0.04 -0.10 -0.07 -0.09 0.06 32 1 0.10 0.17 0.12 -0.01 0.04 0.00 -0.08 0.20 -0.11 33 8 0.01 -0.01 0.01 -0.01 0.01 -0.03 0.02 -0.06 0.06 34 8 0.02 0.01 -0.10 0.01 0.00 0.00 0.02 0.00 0.02 35 8 0.02 0.00 -0.03 0.01 0.00 -0.01 0.01 0.02 -0.01 36 1 0.03 0.03 -0.01 0.00 0.00 0.01 0.06 0.02 -0.23 37 8 0.00 0.00 0.00 -0.01 -0.02 0.02 0.04 0.04 -0.04 38 1 -0.01 0.00 -0.01 -0.04 -0.02 0.00 -0.06 -0.05 0.00 39 6 0.00 0.02 0.00 0.05 -0.01 -0.04 -0.08 0.08 0.03 40 8 -0.02 0.02 -0.01 0.00 -0.01 0.01 -0.07 0.20 -0.06 41 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.04 42 6 0.02 -0.03 0.01 -0.01 0.02 -0.01 0.11 -0.18 0.09 43 1 0.00 -0.02 0.00 0.00 0.02 -0.01 -0.04 0.00 -0.04 44 1 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.04 -0.17 0.08 45 1 0.01 -0.02 0.01 -0.01 0.02 -0.01 0.08 -0.17 0.03 46 6 -0.06 0.13 -0.09 0.00 0.00 0.00 0.00 0.00 -0.01 47 6 0.06 -0.03 0.18 0.00 0.00 0.00 0.00 -0.01 -0.03 48 6 0.02 -0.10 -0.05 0.00 0.00 0.00 -0.01 0.02 0.03 49 6 0.00 0.07 0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 50 6 -0.02 -0.07 0.16 0.00 0.00 0.00 -0.03 0.00 -0.02 51 1 -0.10 0.14 -0.13 0.00 0.00 0.00 0.01 0.01 0.01 52 1 -0.13 -0.33 -0.37 0.00 0.01 0.01 0.00 0.09 0.09 53 1 -0.25 0.20 -0.20 0.01 -0.01 0.01 0.08 -0.04 0.03 54 1 0.15 -0.38 0.09 -0.01 0.01 0.00 -0.08 0.02 0.00 55 1 0.10 0.14 0.17 0.00 0.00 0.00 0.01 -0.05 -0.03 56 8 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 57 8 0.05 0.02 -0.05 0.00 0.00 0.00 -0.01 0.00 0.01 58 1 0.13 0.10 -0.09 -0.01 -0.01 0.01 -0.01 0.00 0.01 59 8 -0.06 0.05 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 60 1 -0.09 0.06 0.01 0.00 0.00 0.00 0.06 -0.04 -0.02 61 8 -0.02 -0.06 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 62 1 0.00 -0.02 0.04 0.00 0.00 0.00 -0.01 -0.01 -0.01 63 6 -0.03 0.05 -0.05 0.00 0.00 0.00 0.01 -0.02 0.01 64 8 0.07 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 65 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 66 6 -0.04 -0.01 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 67 1 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 68 1 -0.10 0.00 0.11 0.00 0.00 0.00 0.02 0.00 -0.02 69 1 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 1017.9343 1037.4772 1044.3359 Red. masses -- 3.9439 4.8864 3.7084 Frc consts -- 2.4078 3.0988 2.3830 IR Inten -- 81.0337 245.5863 176.3780 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 0.15 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.07 -0.16 -0.01 0.08 -0.04 -0.12 -0.08 0.05 0.11 3 6 0.00 0.09 -0.06 -0.05 0.02 -0.02 0.06 -0.02 0.02 4 6 0.01 -0.09 0.01 0.00 0.02 0.06 0.00 -0.03 -0.06 5 6 -0.01 0.02 -0.02 0.02 -0.05 -0.05 -0.02 0.05 0.05 6 1 -0.15 0.36 -0.10 -0.08 0.08 0.00 0.08 -0.09 0.00 7 1 -0.01 0.06 0.14 -0.01 0.10 0.11 0.01 -0.10 -0.12 8 1 -0.07 0.26 -0.56 -0.09 -0.06 -0.07 0.08 0.04 0.10 9 1 0.03 -0.14 -0.13 0.14 -0.07 -0.02 -0.15 0.07 0.02 10 8 0.02 -0.08 -0.05 -0.03 0.06 0.08 0.02 -0.05 -0.07 11 8 0.14 0.04 -0.05 -0.02 0.00 0.01 0.01 0.00 -0.01 12 8 0.00 0.00 0.06 0.01 -0.01 0.01 -0.01 0.01 -0.01 13 1 -0.04 -0.06 -0.11 0.05 -0.03 0.05 -0.04 0.02 -0.04 14 8 -0.03 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 15 1 -0.10 0.09 -0.04 -0.02 0.01 -0.03 0.02 -0.01 0.03 16 6 0.01 -0.05 0.15 0.01 -0.01 -0.03 -0.01 0.01 0.02 17 8 -0.13 -0.09 -0.08 0.02 0.02 0.01 -0.01 -0.01 -0.01 18 8 0.00 0.02 -0.06 -0.01 0.00 0.01 0.01 0.00 0.00 19 6 0.13 0.11 0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 20 1 0.02 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.01 21 1 0.09 0.06 0.07 -0.01 -0.01 -0.01 0.01 0.00 0.01 22 1 0.21 0.13 0.04 -0.03 -0.01 -0.01 0.02 0.01 0.00 23 6 -0.03 -0.05 -0.01 0.07 -0.14 0.03 0.00 0.03 0.02 24 6 -0.01 0.01 -0.02 0.15 -0.13 0.14 -0.01 0.03 -0.03 25 6 0.03 -0.01 0.02 0.05 0.15 -0.02 -0.02 -0.02 0.01 26 6 -0.02 0.02 -0.02 -0.01 -0.04 -0.06 0.00 0.01 0.01 27 6 -0.05 0.00 0.04 0.03 0.04 0.01 0.01 -0.01 0.00 28 1 0.00 -0.08 0.03 -0.08 -0.40 0.00 0.01 0.09 0.01 29 1 0.06 0.02 0.04 -0.02 0.07 -0.07 -0.03 -0.02 0.01 30 1 -0.06 0.05 -0.05 0.15 -0.10 0.01 -0.01 0.01 0.01 31 1 -0.06 -0.03 0.05 0.09 0.34 -0.11 0.04 -0.05 -0.01 32 1 0.00 -0.03 -0.01 0.04 -0.27 0.04 -0.02 0.06 -0.03 33 8 0.02 0.01 0.03 -0.07 0.09 -0.11 0.00 -0.02 0.00 34 8 0.00 0.00 -0.01 -0.10 -0.03 -0.03 0.01 0.02 0.02 35 8 0.00 0.00 0.01 -0.03 -0.02 0.04 0.01 0.00 -0.01 36 1 0.01 0.00 -0.06 -0.01 0.04 -0.01 0.01 0.05 0.01 37 8 0.00 0.00 0.01 -0.02 -0.02 0.03 0.00 0.00 0.00 38 1 0.02 0.02 0.00 0.06 0.07 -0.02 0.02 0.00 0.00 39 6 -0.01 0.02 0.00 -0.05 0.01 0.03 0.01 -0.01 -0.01 40 8 -0.02 0.06 -0.02 -0.04 0.17 -0.04 0.01 -0.03 0.01 41 8 0.00 -0.01 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 42 6 0.03 -0.05 0.03 0.08 -0.12 0.07 -0.01 0.02 -0.01 43 1 -0.01 -0.01 -0.01 -0.05 0.04 -0.05 0.00 0.00 0.00 44 1 0.01 -0.04 0.02 0.02 -0.12 0.06 0.00 0.02 -0.01 45 1 0.02 -0.04 0.01 0.06 -0.11 0.02 -0.01 0.02 0.00 46 6 0.00 0.01 0.00 0.01 0.05 0.12 -0.06 0.08 0.21 47 6 0.00 0.00 -0.01 -0.03 0.07 0.00 -0.07 0.16 -0.02 48 6 0.00 0.00 0.00 -0.01 -0.04 -0.02 -0.10 -0.02 -0.02 49 6 0.01 0.00 0.00 -0.02 -0.02 -0.01 -0.06 -0.01 -0.03 50 6 -0.01 0.00 0.00 0.04 -0.05 -0.03 0.05 -0.14 -0.05 51 1 0.01 0.01 0.00 -0.01 0.13 0.13 -0.15 0.39 0.26 52 1 0.00 0.01 0.01 -0.02 -0.12 -0.09 -0.10 -0.14 -0.11 53 1 0.02 -0.01 0.01 -0.09 0.06 -0.05 -0.12 0.09 -0.06 54 1 -0.02 0.01 0.00 0.06 -0.03 -0.03 0.08 -0.24 -0.06 55 1 0.00 0.00 -0.01 -0.08 0.19 0.01 -0.11 0.33 -0.01 56 8 0.00 0.00 0.00 0.05 -0.04 -0.05 0.14 -0.11 -0.07 57 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.02 0.01 58 1 -0.01 -0.01 0.01 -0.08 -0.07 0.05 -0.24 -0.21 0.17 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 0.00 60 1 0.01 -0.01 -0.01 -0.03 0.01 0.01 -0.02 0.01 0.03 61 8 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.03 0.01 62 1 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.05 0.11 0.05 63 6 0.00 -0.01 0.00 -0.02 0.01 -0.02 0.01 0.00 -0.02 64 8 0.00 0.00 0.00 0.02 0.00 -0.02 0.03 0.01 -0.05 65 8 0.00 0.00 0.00 0.02 -0.01 0.00 0.04 -0.02 -0.02 66 6 0.00 0.00 0.00 -0.02 0.00 0.02 -0.04 0.01 0.04 67 1 0.00 0.00 0.00 -0.03 0.00 0.03 -0.04 -0.01 0.07 68 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.00 -0.03 69 1 0.00 0.00 0.00 -0.02 0.00 0.01 -0.03 -0.03 0.04 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 1047.4209 1051.0007 1053.7165 Red. masses -- 4.0545 3.4853 3.9842 Frc consts -- 2.6208 2.2683 2.6064 IR Inten -- 127.1839 109.1729 42.8936 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 2 6 -0.15 0.08 0.19 0.00 0.01 0.04 0.02 -0.05 -0.11 3 6 0.12 -0.05 0.03 -0.01 0.00 0.00 0.01 0.00 0.00 4 6 0.01 -0.06 -0.11 -0.01 0.00 -0.02 0.04 -0.01 0.06 5 6 -0.04 0.08 0.10 0.00 0.01 0.01 0.01 -0.03 -0.04 6 1 0.16 -0.17 0.00 0.00 -0.02 -0.01 -0.04 0.10 0.01 7 1 0.02 -0.18 -0.22 0.00 -0.02 -0.03 0.01 0.09 0.13 8 1 0.14 0.08 0.17 0.02 0.00 0.05 -0.06 0.03 -0.19 9 1 -0.29 0.13 0.00 -0.02 0.02 0.04 0.10 -0.06 -0.10 10 8 0.05 -0.09 -0.13 0.00 -0.01 -0.02 0.01 0.04 0.03 11 8 -0.01 0.03 0.03 0.03 -0.02 -0.05 -0.08 0.07 0.15 12 8 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.02 13 1 -0.05 0.02 -0.07 -0.01 0.00 -0.01 0.03 -0.02 0.03 14 8 -0.01 0.02 0.01 0.01 -0.01 0.00 -0.03 0.02 -0.01 15 1 0.03 -0.02 0.05 0.01 0.00 0.00 -0.03 0.01 -0.02 16 6 -0.02 0.03 0.03 0.00 0.00 0.00 0.01 -0.01 0.01 17 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 18 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 19 6 0.02 0.02 0.00 0.00 0.00 0.00 0.02 0.01 0.00 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.01 0.00 22 1 0.03 0.02 0.01 0.00 0.00 0.00 0.02 0.01 0.00 23 6 0.04 -0.06 0.11 0.00 -0.01 -0.04 0.05 -0.01 0.17 24 6 0.08 -0.06 0.07 -0.07 -0.05 0.00 -0.03 0.06 -0.08 25 6 -0.04 0.03 0.00 0.04 0.04 -0.02 -0.07 -0.11 0.05 26 6 0.04 0.01 0.01 0.00 0.00 -0.02 0.00 0.04 0.11 27 6 0.05 0.01 -0.07 -0.03 0.03 0.05 0.04 -0.11 -0.20 28 1 -0.02 -0.16 0.09 -0.02 -0.06 -0.04 0.20 0.10 0.24 29 1 -0.16 -0.12 -0.11 0.13 0.14 0.05 -0.21 -0.25 -0.04 30 1 0.26 -0.10 0.12 -0.09 0.04 -0.06 0.19 -0.12 0.27 31 1 0.19 0.21 -0.22 -0.01 0.00 0.05 0.00 -0.01 -0.20 32 1 0.00 0.00 0.01 -0.15 -0.21 -0.07 -0.16 0.29 -0.14 33 8 -0.07 0.04 -0.11 0.01 0.01 0.01 -0.03 -0.03 -0.05 34 8 -0.04 -0.02 -0.01 -0.02 -0.02 0.09 0.00 -0.01 0.06 35 8 0.01 0.00 -0.02 -0.02 -0.01 0.03 0.04 0.02 -0.06 36 1 -0.02 -0.01 0.07 0.00 0.05 -0.02 0.03 0.05 0.04 37 8 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.04 0.04 -0.06 38 1 0.08 0.02 0.02 0.01 0.02 -0.01 -0.10 -0.21 0.13 39 6 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.03 40 8 -0.02 0.09 -0.01 0.00 0.01 0.00 -0.01 0.05 0.00 41 8 -0.02 0.00 -0.02 0.01 0.00 0.00 -0.03 0.00 -0.02 42 6 0.04 -0.05 0.04 0.00 -0.01 0.00 0.02 -0.02 0.02 43 1 -0.05 0.05 -0.04 0.00 0.00 0.00 -0.04 0.05 -0.04 44 1 0.00 -0.06 0.03 0.00 0.00 0.00 0.00 -0.06 0.02 45 1 0.03 -0.06 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 46 6 0.04 -0.03 -0.06 -0.09 -0.12 -0.08 -0.04 -0.04 -0.02 47 6 0.03 -0.06 0.00 0.04 0.01 0.11 0.02 0.01 0.02 48 6 0.04 0.00 0.01 -0.05 0.03 -0.13 -0.05 0.02 -0.02 49 6 0.02 -0.01 0.00 -0.12 0.00 0.09 -0.05 0.00 0.00 50 6 -0.01 0.05 0.01 0.22 0.12 -0.08 0.09 0.02 -0.03 51 1 0.08 -0.17 -0.08 -0.10 -0.10 -0.08 -0.05 0.01 0.00 52 1 0.05 0.04 0.05 0.00 -0.11 -0.17 -0.03 0.01 0.00 53 1 0.03 -0.03 0.00 0.00 -0.12 0.16 0.00 -0.05 0.04 54 1 -0.05 0.12 0.03 0.44 0.06 -0.15 0.11 -0.01 -0.04 55 1 0.03 -0.10 0.00 0.08 -0.06 0.11 0.04 -0.01 0.02 56 8 -0.06 0.04 0.02 0.00 0.01 0.02 0.01 0.00 0.00 57 8 0.01 -0.01 0.00 0.01 0.00 -0.02 -0.01 0.00 0.00 58 1 0.10 0.08 -0.06 0.01 0.01 -0.04 -0.01 -0.01 0.00 59 8 -0.03 0.02 0.00 0.05 -0.03 -0.01 0.04 -0.02 0.00 60 1 0.01 -0.01 -0.02 -0.35 0.21 0.17 -0.06 0.04 0.04 61 8 0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 62 1 -0.02 -0.04 -0.02 0.15 0.22 0.11 0.08 0.12 0.06 63 6 -0.01 0.01 0.00 0.00 0.10 0.00 0.00 0.04 0.00 64 8 0.00 -0.01 0.01 0.04 -0.02 -0.05 0.02 -0.01 -0.02 65 8 -0.02 0.01 0.01 -0.01 -0.03 0.01 0.00 -0.01 0.00 66 6 0.01 0.00 -0.01 -0.04 -0.01 0.05 -0.02 0.00 0.02 67 1 0.01 0.01 -0.03 -0.02 0.02 0.00 -0.01 0.00 0.00 68 1 -0.03 0.00 0.02 -0.06 0.00 0.06 -0.02 0.00 0.02 69 1 0.01 0.01 -0.01 -0.04 0.02 0.02 -0.02 0.00 0.01 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 1078.5142 1082.9744 1086.7718 Red. masses -- 4.5749 3.3415 6.8649 Frc consts -- 3.1353 2.3090 4.7771 IR Inten -- 16.6357 276.4543 40.1579 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 0.04 0.05 0.14 2 6 -0.01 0.00 0.00 0.01 0.00 0.02 -0.10 -0.02 -0.08 3 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.06 0.01 -0.12 4 6 0.01 -0.01 0.00 -0.01 0.01 0.01 0.23 -0.23 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.03 0.14 6 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.16 -0.13 7 1 0.01 0.00 0.01 -0.01 0.02 0.02 0.25 -0.24 0.04 8 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.08 0.22 -0.32 9 1 -0.01 0.00 -0.01 0.02 0.00 0.03 -0.12 0.00 -0.16 10 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 0.03 11 8 -0.01 0.01 0.02 0.00 0.00 -0.01 0.08 0.03 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.11 13 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.06 -0.08 -0.15 14 8 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.20 0.12 -0.07 15 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.04 -0.15 0.12 16 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 -0.14 17 8 0.00 0.00 0.00 -0.02 -0.02 0.00 0.24 0.19 0.01 18 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.08 -0.08 0.04 19 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.19 -0.14 -0.05 20 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.15 -0.09 -0.05 21 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.06 -0.09 -0.03 22 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 -0.02 0.02 23 6 0.00 -0.02 0.01 0.03 0.04 0.02 -0.04 -0.01 0.00 24 6 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 25 6 0.01 -0.01 -0.02 0.02 0.01 0.02 0.04 0.00 0.01 26 6 0.00 0.00 0.03 -0.03 0.01 -0.02 -0.05 0.02 -0.02 27 6 0.01 0.00 -0.03 -0.01 -0.04 0.02 0.01 -0.02 0.00 28 1 0.00 -0.05 0.02 0.04 0.13 0.00 -0.02 0.04 0.00 29 1 0.03 0.00 -0.02 0.03 0.05 0.05 0.06 0.05 0.04 30 1 -0.01 -0.04 0.06 -0.08 0.05 -0.06 -0.12 0.04 -0.04 31 1 0.03 0.04 -0.05 -0.04 -0.08 0.06 -0.01 -0.06 0.02 32 1 -0.05 -0.05 -0.05 -0.09 -0.01 -0.05 -0.02 -0.04 -0.01 33 8 0.00 0.01 -0.01 -0.01 -0.01 -0.02 0.01 0.00 0.02 34 8 0.02 0.00 0.05 -0.02 -0.01 0.03 0.00 0.00 0.00 35 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 36 1 -0.01 0.01 0.04 0.03 0.07 -0.07 0.02 0.01 -0.07 37 8 0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 38 1 -0.02 -0.05 0.03 0.01 0.02 -0.01 0.00 -0.02 0.02 39 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.01 -0.01 40 8 0.00 0.01 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 43 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 44 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 45 1 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 46 6 -0.10 0.04 0.06 -0.02 -0.02 0.11 0.00 -0.01 0.01 47 6 -0.06 0.00 0.07 0.09 -0.09 -0.02 0.01 -0.02 0.00 48 6 0.14 -0.06 -0.09 0.16 -0.09 0.09 0.02 -0.01 0.01 49 6 0.01 0.08 0.15 -0.11 -0.03 -0.13 -0.02 -0.01 -0.02 50 6 -0.02 0.05 -0.10 0.15 -0.06 -0.05 0.02 -0.01 0.00 51 1 -0.19 0.26 0.05 -0.06 0.16 0.13 0.00 0.02 0.02 52 1 0.16 -0.31 -0.23 0.19 -0.03 0.17 0.02 0.00 0.03 53 1 0.01 0.07 0.15 -0.30 0.02 -0.34 -0.04 0.00 -0.05 54 1 0.10 -0.19 -0.14 0.17 0.07 -0.05 0.03 0.02 -0.01 55 1 -0.13 0.09 0.07 -0.05 0.18 -0.01 0.00 0.02 0.00 56 8 0.02 0.00 -0.02 -0.10 0.09 -0.08 -0.02 0.01 -0.01 57 8 0.03 0.01 -0.03 -0.02 -0.04 0.02 0.00 -0.01 0.00 58 1 0.03 0.01 -0.05 0.27 0.25 -0.13 0.04 0.04 -0.02 59 8 -0.08 0.04 -0.01 -0.11 0.07 0.03 -0.01 0.01 0.00 60 1 -0.36 0.18 0.10 0.22 -0.09 -0.11 0.04 -0.02 -0.02 61 8 -0.01 -0.07 -0.02 0.00 0.05 0.01 0.00 0.01 0.00 62 1 -0.05 -0.12 -0.01 0.15 0.28 0.14 0.03 0.05 0.02 63 6 0.14 -0.13 0.08 0.04 0.02 0.03 0.00 0.01 0.00 64 8 -0.18 0.02 0.18 -0.01 0.00 -0.01 0.01 0.00 -0.01 65 8 0.04 0.03 -0.11 0.01 -0.01 -0.01 0.00 0.00 0.00 66 6 0.14 0.01 -0.16 -0.01 0.01 0.00 -0.01 0.00 0.01 67 1 0.09 -0.05 -0.04 0.00 -0.01 0.02 0.00 0.00 0.01 68 1 0.16 0.01 -0.17 0.04 0.00 -0.04 0.00 0.00 0.00 69 1 0.10 -0.04 -0.03 0.00 -0.02 0.01 0.00 0.00 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1093.4014 1098.2796 1103.9034 Red. masses -- 3.7356 4.2337 2.9699 Frc consts -- 2.6313 3.0088 2.1323 IR Inten -- 38.8195 151.5780 67.1921 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.04 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 4 6 0.01 0.00 0.01 -0.02 0.01 -0.02 0.01 0.00 0.01 5 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 6 1 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 0.02 -0.01 7 1 0.01 0.01 0.03 -0.03 0.01 -0.05 0.02 0.01 0.04 8 1 -0.01 0.01 -0.03 0.02 -0.02 0.06 0.00 0.00 -0.01 9 1 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.05 0.00 0.03 10 8 0.00 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.02 11 8 -0.01 0.01 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 12 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 13 1 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.01 0.01 0.01 14 8 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.01 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 -0.01 -0.01 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 18 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 19 6 0.01 0.01 0.00 -0.02 -0.01 -0.01 0.01 0.01 0.00 20 1 0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 21 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 6 0.02 0.06 0.05 -0.06 -0.12 -0.12 -0.04 -0.01 -0.04 24 6 0.03 0.01 0.01 -0.07 0.03 -0.09 -0.02 -0.07 0.06 25 6 0.06 0.03 0.02 -0.14 -0.10 -0.05 0.02 0.04 -0.05 26 6 -0.13 -0.01 0.00 0.18 -0.05 0.14 -0.16 -0.13 0.19 27 6 0.03 -0.09 0.00 -0.06 0.19 -0.04 0.04 0.03 -0.02 28 1 0.03 0.26 -0.01 -0.08 -0.48 0.02 -0.13 -0.02 -0.10 29 1 0.12 0.10 0.08 -0.08 -0.10 -0.10 0.38 0.27 0.02 30 1 -0.25 0.01 -0.03 0.29 -0.16 0.24 -0.36 -0.29 0.31 31 1 0.01 -0.08 0.02 0.02 0.18 -0.10 0.12 0.13 -0.10 32 1 -0.02 0.03 -0.02 0.01 -0.02 -0.03 0.07 -0.16 0.11 33 8 -0.02 -0.03 -0.04 0.06 0.03 0.11 0.00 0.03 -0.01 34 8 0.00 -0.02 0.01 0.05 0.03 0.03 0.02 0.02 -0.02 35 8 0.00 0.00 0.01 0.01 0.02 -0.02 0.00 -0.01 0.02 36 1 0.02 -0.02 -0.10 -0.08 -0.06 0.29 -0.02 0.00 0.11 37 8 0.03 0.02 -0.04 0.00 0.01 -0.03 0.10 0.10 -0.16 38 1 -0.02 -0.06 0.03 -0.08 -0.07 0.01 -0.16 -0.30 0.12 39 6 0.03 0.00 -0.03 -0.05 0.01 0.05 0.01 0.01 0.00 40 8 0.00 -0.03 0.01 -0.01 0.04 -0.02 0.00 -0.01 0.00 41 8 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 42 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 -0.01 0.00 -0.01 43 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.01 -0.02 0.01 44 1 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 0.02 0.00 45 1 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 0.02 0.00 46 6 0.06 -0.03 0.01 0.01 -0.04 0.02 0.00 0.00 0.00 47 6 -0.16 0.03 0.03 -0.09 -0.01 -0.01 0.02 -0.01 -0.02 48 6 0.20 -0.07 -0.05 0.15 -0.05 0.03 -0.04 0.01 0.02 49 6 0.01 -0.08 0.08 -0.03 -0.02 -0.01 0.00 0.03 -0.02 50 6 -0.09 0.05 -0.08 0.00 -0.01 -0.04 0.01 -0.02 0.04 51 1 0.17 -0.18 0.08 0.06 -0.02 0.10 -0.01 0.00 -0.01 52 1 0.35 -0.26 -0.01 0.23 -0.11 0.08 -0.09 0.07 0.00 53 1 0.07 -0.11 0.12 -0.09 -0.02 -0.08 -0.05 0.06 -0.06 54 1 -0.18 0.18 -0.04 -0.03 0.06 -0.03 0.04 -0.04 0.02 55 1 -0.17 0.00 0.04 -0.11 0.03 -0.01 0.03 0.00 -0.02 56 8 0.07 -0.03 0.03 0.03 0.00 0.01 -0.01 0.00 -0.01 57 8 0.05 0.03 -0.04 0.03 0.01 -0.02 -0.01 0.00 0.01 58 1 -0.12 -0.14 0.05 -0.02 -0.03 0.01 0.02 0.03 -0.01 59 8 -0.11 0.05 0.00 -0.09 0.04 0.01 0.02 -0.01 0.00 60 1 -0.28 0.12 0.05 0.00 -0.02 -0.04 0.11 -0.05 -0.03 61 8 0.03 0.05 0.01 0.01 0.02 0.00 -0.01 -0.02 0.00 62 1 -0.12 -0.18 -0.08 0.00 0.02 0.02 0.02 0.02 0.02 63 6 -0.07 0.03 -0.04 -0.02 0.02 -0.01 0.01 0.00 0.00 64 8 0.08 0.00 -0.09 0.05 0.00 -0.07 0.00 0.00 0.00 65 8 -0.02 -0.01 0.05 -0.01 -0.01 0.03 0.00 0.00 0.00 66 6 -0.07 0.00 0.07 -0.05 0.01 0.05 0.00 0.00 0.00 67 1 -0.04 0.02 0.04 -0.03 0.01 0.04 0.00 0.00 0.00 68 1 -0.05 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.05 0.00 0.03 -0.04 -0.01 0.03 0.00 0.00 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1113.1720 1115.4532 1122.5516 Red. masses -- 3.5960 4.6308 3.8785 Frc consts -- 2.6254 3.3948 2.8796 IR Inten -- 103.0079 85.5223 44.4022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.00 0.02 0.03 0.00 -0.01 -0.02 2 6 0.02 0.09 0.09 0.08 0.02 0.06 -0.05 0.00 -0.03 3 6 -0.06 -0.05 0.20 -0.07 0.02 0.00 0.03 -0.02 0.03 4 6 0.17 0.00 0.18 0.04 0.00 0.04 0.00 0.00 0.00 5 6 0.01 -0.03 -0.10 0.01 -0.01 -0.01 0.00 0.00 -0.01 6 1 -0.03 -0.02 0.30 -0.08 0.07 0.01 0.05 -0.05 0.04 7 1 0.27 0.04 0.39 0.08 0.03 0.15 -0.01 -0.02 -0.04 8 1 -0.15 0.12 -0.48 -0.06 0.07 -0.21 0.02 -0.04 0.08 9 1 -0.05 0.13 -0.04 0.12 0.02 0.06 -0.11 0.00 -0.05 10 8 0.01 -0.04 -0.06 -0.01 -0.03 -0.04 0.00 0.02 0.02 11 8 -0.03 -0.03 0.00 0.02 -0.05 -0.09 0.00 0.03 0.04 12 8 0.02 -0.02 -0.18 0.01 -0.01 -0.02 0.00 0.00 -0.01 13 1 0.12 0.13 0.26 0.02 0.01 0.03 0.00 0.01 0.02 14 8 -0.12 0.06 -0.06 -0.03 0.01 -0.01 0.00 0.00 0.00 15 1 0.10 -0.18 0.13 0.04 -0.05 0.04 -0.01 0.01 -0.01 16 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 -0.02 0.00 0.02 0.02 0.00 -0.02 -0.01 0.00 18 8 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 19 6 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.01 20 1 0.02 0.01 0.00 -0.03 -0.02 0.00 0.02 0.01 0.00 21 1 0.01 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.01 22 1 -0.01 -0.01 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 23 6 0.00 -0.02 -0.02 0.10 0.10 0.01 -0.09 -0.08 -0.05 24 6 -0.03 0.01 0.00 0.13 -0.04 -0.02 -0.03 0.06 -0.01 25 6 0.02 -0.01 -0.06 -0.18 0.00 0.18 0.05 -0.03 -0.07 26 6 0.05 0.02 -0.02 -0.01 -0.12 0.08 0.00 0.04 -0.01 27 6 0.02 0.02 0.00 -0.14 0.07 0.12 0.09 0.00 -0.07 28 1 -0.02 -0.08 -0.01 0.03 0.05 -0.03 -0.07 -0.10 -0.02 29 1 0.02 -0.02 -0.07 -0.15 0.04 0.21 0.06 -0.03 -0.08 30 1 -0.03 0.04 -0.04 0.34 -0.10 0.09 -0.21 0.02 -0.01 31 1 0.04 0.02 -0.02 -0.14 0.06 0.13 0.11 -0.01 -0.08 32 1 -0.01 -0.02 0.01 0.08 0.13 -0.02 0.03 -0.03 0.02 33 8 0.01 0.00 0.01 -0.04 -0.01 -0.04 0.04 0.00 0.06 34 8 0.02 0.01 0.00 -0.06 -0.02 0.01 0.02 0.01 -0.02 35 8 -0.02 0.00 0.03 0.08 0.02 -0.14 -0.03 0.00 0.05 36 1 -0.02 -0.01 0.01 0.01 0.00 0.15 -0.03 -0.08 -0.04 37 8 -0.02 -0.02 0.03 0.04 0.04 -0.06 -0.01 -0.01 0.01 38 1 0.00 0.01 0.01 0.08 0.13 -0.14 -0.06 -0.08 0.07 39 6 -0.01 0.00 0.01 -0.02 -0.01 0.02 0.01 0.02 0.00 40 8 0.00 0.01 -0.01 0.02 -0.03 0.00 -0.01 0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 42 6 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.00 -0.01 0.00 43 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 0.01 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 -0.01 -0.01 0.03 -0.01 0.01 -0.01 0.01 46 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.02 0.03 0.06 47 6 -0.02 0.00 -0.01 0.12 0.05 0.03 0.24 0.07 0.02 48 6 0.01 0.00 0.01 -0.03 -0.04 -0.08 -0.04 -0.08 -0.12 49 6 0.00 0.02 0.00 -0.01 -0.13 0.02 0.00 -0.18 0.03 50 6 0.00 -0.01 0.00 -0.02 0.04 -0.01 -0.08 0.00 0.00 51 1 0.01 -0.01 0.01 -0.04 0.01 -0.06 -0.06 0.03 -0.06 52 1 0.00 0.01 0.01 0.03 -0.08 -0.03 0.04 -0.13 -0.05 53 1 -0.02 0.03 -0.02 0.10 -0.16 0.12 0.14 -0.20 0.18 54 1 0.02 -0.01 0.00 -0.15 0.06 0.03 -0.16 0.17 0.04 55 1 -0.02 -0.02 -0.01 0.11 0.12 0.03 0.21 0.26 0.02 56 8 0.01 0.00 0.01 -0.03 0.00 -0.02 -0.08 0.03 -0.06 57 8 0.01 0.00 0.00 -0.04 -0.02 0.02 -0.08 -0.05 0.06 58 1 -0.01 -0.01 0.00 0.00 0.02 0.01 0.06 0.09 -0.01 59 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.02 -0.02 60 1 0.04 -0.02 -0.02 -0.25 0.13 0.09 -0.40 0.22 0.14 61 8 0.00 -0.01 0.00 0.04 0.07 0.02 0.05 0.11 0.04 62 1 0.01 0.01 0.01 -0.10 -0.12 -0.08 -0.15 -0.19 -0.12 63 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.01 64 8 0.01 0.00 -0.01 -0.02 0.00 0.03 0.01 0.01 -0.01 65 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 66 6 -0.01 0.00 0.01 0.02 0.00 -0.02 -0.01 0.00 0.01 67 1 0.00 0.00 0.01 0.01 0.00 -0.03 0.00 0.00 0.02 68 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.03 0.00 -0.03 69 1 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 0.01 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 1135.0105 1137.2638 1148.8159 Red. masses -- 3.7784 4.3575 3.5225 Frc consts -- 2.8679 3.3206 2.7391 IR Inten -- 87.5289 12.6663 106.9270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.01 -0.01 -0.04 0.03 0.04 0.13 2 6 0.06 0.00 0.04 -0.14 0.00 -0.08 0.04 -0.08 0.00 3 6 -0.03 0.03 -0.03 0.06 -0.06 0.07 -0.02 0.06 0.18 4 6 -0.01 -0.01 -0.01 0.02 0.02 0.03 -0.09 0.02 -0.11 5 6 0.00 0.01 0.01 0.00 -0.02 -0.03 -0.01 -0.03 0.03 6 1 -0.06 0.08 -0.06 0.13 -0.17 0.13 -0.08 0.28 0.35 7 1 0.00 0.01 0.02 0.01 -0.03 -0.04 -0.20 0.08 -0.22 8 1 -0.01 0.04 -0.07 0.03 -0.09 0.14 0.04 0.05 -0.13 9 1 0.12 -0.01 0.07 -0.26 0.01 -0.14 0.01 -0.06 -0.10 10 8 0.00 -0.02 -0.03 0.00 0.03 0.06 0.00 0.00 -0.06 11 8 -0.02 -0.02 -0.01 0.05 0.04 0.01 -0.02 0.02 0.02 12 8 0.00 0.00 0.02 0.00 0.00 -0.04 0.02 -0.02 -0.13 13 1 -0.01 -0.03 -0.04 0.01 0.06 0.09 0.08 0.10 0.18 14 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.07 -0.04 0.03 15 1 0.00 0.01 0.00 0.01 -0.02 0.00 -0.14 0.19 -0.12 16 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 0.03 17 8 0.01 0.01 0.00 -0.03 -0.02 0.01 0.10 0.08 -0.02 18 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 -0.04 0.00 19 6 -0.01 0.00 -0.01 0.02 0.01 0.01 -0.08 -0.02 -0.06 20 1 -0.02 -0.02 0.00 0.05 0.04 0.00 -0.23 -0.18 0.01 21 1 0.01 0.00 0.01 -0.01 0.01 -0.02 0.07 -0.04 0.09 22 1 0.02 0.01 0.01 -0.05 -0.02 -0.02 0.24 0.11 0.09 23 6 0.07 0.04 0.04 -0.14 -0.06 -0.09 -0.01 -0.01 0.00 24 6 -0.01 0.03 0.00 0.09 -0.02 -0.06 0.01 0.01 0.01 25 6 0.02 -0.02 -0.08 -0.09 0.01 0.23 0.01 0.00 -0.01 26 6 0.05 -0.01 0.02 -0.12 0.00 -0.04 -0.01 0.00 0.00 27 6 -0.06 0.01 0.01 0.12 -0.01 -0.01 0.03 -0.01 -0.02 28 1 0.08 0.06 0.04 -0.15 -0.11 -0.09 0.00 0.03 -0.01 29 1 0.04 -0.06 -0.15 -0.16 0.11 0.39 0.00 -0.02 -0.02 30 1 0.04 -0.03 0.04 0.00 0.08 -0.10 -0.04 -0.03 0.02 31 1 -0.07 0.00 0.02 0.14 0.01 -0.03 -0.01 0.01 0.00 32 1 -0.03 0.11 -0.01 0.09 -0.12 -0.05 0.01 0.01 0.01 33 8 -0.02 -0.02 -0.03 0.04 0.03 0.08 0.00 0.00 0.01 34 8 0.03 0.01 0.02 -0.07 -0.02 0.02 -0.01 0.00 -0.01 35 8 -0.02 0.00 0.03 0.07 0.02 -0.12 0.00 0.00 0.01 36 1 -0.04 -0.05 0.08 0.08 0.05 -0.11 0.00 -0.01 -0.02 37 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 38 1 -0.03 -0.01 0.00 0.10 0.09 -0.06 -0.03 -0.04 0.02 39 6 -0.01 -0.01 0.00 0.02 0.03 -0.01 0.00 0.00 -0.01 40 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 41 8 -0.01 0.00 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 42 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 43 1 -0.01 0.02 -0.01 0.03 -0.06 0.03 0.00 0.00 0.00 44 1 0.00 -0.02 0.00 0.00 0.04 0.00 -0.01 0.01 0.00 45 1 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 46 6 0.10 -0.05 0.19 0.04 -0.02 0.09 -0.02 0.03 0.03 47 6 0.05 -0.09 0.02 -0.04 -0.09 0.05 -0.07 -0.08 0.10 48 6 -0.04 0.06 -0.03 -0.02 0.08 0.01 -0.02 0.09 0.00 49 6 0.06 0.16 0.11 0.02 0.07 0.04 -0.02 -0.10 -0.02 50 6 -0.07 -0.04 -0.06 0.01 0.00 -0.04 0.00 -0.02 0.02 51 1 0.15 -0.11 0.21 0.06 -0.01 0.12 -0.06 0.10 0.01 52 1 -0.11 0.01 -0.15 -0.06 0.06 -0.06 0.00 0.10 0.03 53 1 0.11 0.21 0.23 0.05 0.06 0.09 0.00 -0.13 -0.01 54 1 0.00 -0.01 -0.07 0.03 -0.03 -0.04 -0.06 0.10 0.05 55 1 -0.14 0.06 0.03 -0.16 -0.06 0.06 -0.16 -0.11 0.11 56 8 -0.09 0.07 -0.13 -0.04 0.03 -0.07 -0.01 0.00 -0.04 57 8 0.01 -0.02 -0.01 0.04 0.01 -0.03 0.05 0.02 -0.05 58 1 0.27 0.25 -0.19 0.17 0.14 -0.13 0.12 0.09 -0.10 59 8 0.05 -0.02 -0.02 0.03 -0.02 -0.01 0.03 -0.02 -0.01 60 1 -0.21 0.12 0.09 -0.03 0.02 0.02 -0.01 0.00 0.01 61 8 -0.02 -0.10 -0.02 -0.02 -0.05 -0.02 0.02 0.05 0.01 62 1 -0.13 -0.25 -0.09 -0.02 -0.05 -0.01 -0.03 -0.02 -0.03 63 6 -0.02 -0.03 0.01 0.00 -0.01 0.01 0.01 0.00 0.00 64 8 0.06 0.02 -0.09 0.02 0.01 -0.03 -0.01 0.00 0.02 65 8 -0.02 0.00 0.04 -0.01 0.00 0.01 0.01 0.00 -0.01 66 6 -0.07 0.03 0.04 -0.03 0.01 0.01 0.01 0.00 -0.01 67 1 -0.04 -0.02 0.14 -0.02 -0.01 0.06 0.00 0.00 -0.01 68 1 0.14 -0.02 -0.14 0.06 -0.01 -0.06 -0.02 0.00 0.01 69 1 -0.05 -0.07 0.08 -0.02 -0.03 0.03 0.01 0.00 -0.02 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 1149.2443 1157.6988 1166.2590 Red. masses -- 4.0229 4.0204 2.3803 Frc consts -- 3.1305 3.1748 1.9075 IR Inten -- 24.3906 119.0001 41.4115 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.08 0.00 -0.03 -0.01 0.01 0.06 0.08 2 6 -0.01 -0.05 -0.03 0.24 0.02 0.15 -0.02 0.07 0.04 3 6 0.00 0.02 0.13 -0.08 0.14 -0.05 0.01 -0.13 -0.13 4 6 -0.05 0.02 -0.06 0.01 -0.11 -0.03 -0.05 0.14 0.02 5 6 -0.01 -0.02 0.01 0.00 0.05 0.06 0.02 -0.01 -0.05 6 1 -0.02 0.13 0.26 -0.22 0.36 -0.21 0.09 -0.31 -0.12 7 1 -0.13 0.05 -0.15 0.05 -0.18 -0.05 -0.03 0.51 0.39 8 1 0.03 0.01 -0.05 -0.01 0.11 -0.08 -0.09 0.10 -0.32 9 1 -0.05 -0.04 -0.10 0.33 -0.01 0.28 0.08 0.06 0.06 10 8 0.00 0.01 -0.02 0.01 -0.03 -0.10 0.02 -0.07 -0.05 11 8 0.01 0.02 0.01 -0.18 -0.04 0.07 -0.05 -0.02 0.03 12 8 0.01 -0.01 -0.09 0.00 0.00 0.03 -0.02 0.01 0.08 13 1 0.05 0.08 0.14 -0.01 -0.13 -0.23 -0.03 0.07 0.19 14 8 0.04 -0.02 0.02 -0.02 0.01 0.00 0.05 -0.03 0.00 15 1 -0.09 0.12 -0.08 -0.01 0.00 0.01 0.08 -0.04 0.04 16 6 -0.01 -0.02 0.02 -0.01 0.02 0.00 -0.01 -0.02 0.03 17 8 0.06 0.05 -0.01 -0.01 -0.01 0.00 0.05 0.03 -0.01 18 8 -0.03 -0.02 0.00 0.01 0.01 0.00 -0.03 -0.02 -0.01 19 6 -0.05 -0.01 -0.04 0.01 0.00 0.01 -0.05 0.01 -0.04 20 1 -0.14 -0.11 0.01 0.03 0.01 -0.01 -0.19 -0.18 -0.01 21 1 0.04 -0.02 0.05 0.00 0.01 -0.01 0.13 0.01 0.08 22 1 0.14 0.07 0.05 -0.03 -0.02 -0.01 0.19 0.05 0.06 23 6 -0.01 0.00 0.00 -0.08 -0.06 -0.10 -0.03 -0.02 -0.02 24 6 0.00 -0.03 -0.01 0.03 0.01 -0.03 0.00 -0.01 -0.01 25 6 -0.02 0.01 0.06 -0.02 0.00 0.08 0.00 0.01 0.02 26 6 -0.03 0.01 -0.01 -0.04 0.02 -0.06 -0.02 0.01 -0.02 27 6 0.02 -0.02 0.00 0.14 -0.02 -0.06 0.04 -0.01 -0.02 28 1 0.00 0.03 0.00 -0.11 -0.17 -0.08 -0.03 -0.01 -0.03 29 1 -0.02 0.04 0.10 -0.11 0.04 0.18 -0.03 0.02 0.05 30 1 0.03 0.03 -0.03 -0.09 0.04 -0.08 -0.02 0.02 -0.03 31 1 -0.01 0.00 0.01 0.21 0.02 -0.11 0.13 -0.01 -0.08 32 1 -0.02 -0.05 -0.03 0.05 -0.11 -0.02 0.01 -0.05 0.00 33 8 0.00 0.01 0.00 0.03 0.02 0.07 0.01 0.01 0.01 34 8 0.00 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 35 8 0.01 0.00 -0.03 0.02 0.01 -0.03 0.00 0.00 -0.01 36 1 0.02 0.04 -0.02 0.04 0.03 -0.10 0.01 0.01 -0.04 37 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.01 38 1 0.03 0.02 -0.01 -0.04 -0.02 0.02 0.03 0.01 0.01 39 6 0.01 0.00 -0.01 0.00 0.04 0.00 0.00 0.00 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 0.01 -0.01 0.01 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 0.04 -0.07 0.04 0.01 -0.01 0.01 44 1 -0.01 0.01 0.00 0.01 0.03 0.00 0.00 0.01 0.00 45 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.00 46 6 0.04 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 47 6 0.13 0.14 -0.18 0.00 0.01 -0.01 0.00 0.00 0.00 48 6 0.04 -0.16 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 49 6 0.04 0.19 0.04 0.00 0.02 0.00 0.00 0.00 0.00 50 6 0.00 0.04 -0.04 0.01 0.01 -0.01 0.00 0.00 0.00 51 1 0.11 -0.17 -0.01 0.01 0.00 0.00 -0.01 0.01 0.00 52 1 0.01 -0.17 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 53 1 0.00 0.23 0.01 0.01 0.01 0.00 0.00 0.00 0.00 54 1 0.12 -0.19 -0.09 0.02 -0.02 -0.02 0.00 0.00 0.00 55 1 0.29 0.21 -0.20 0.02 0.01 -0.01 0.00 0.00 0.00 56 8 0.01 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 57 8 -0.10 -0.03 0.09 -0.01 0.00 0.01 0.00 0.00 0.00 58 1 -0.21 -0.14 0.17 -0.02 -0.02 0.01 0.00 0.00 0.00 59 8 -0.05 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 61 8 -0.04 -0.10 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 62 1 0.05 0.04 0.06 0.02 0.03 0.02 0.00 0.01 0.00 63 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 65 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 68 1 0.03 0.00 -0.03 0.01 0.00 -0.01 0.02 0.00 -0.02 69 1 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 1172.1171 1179.1513 1179.6812 Red. masses -- 1.2587 1.2775 1.2716 Frc consts -- 1.0188 1.0465 1.0426 IR Inten -- 0.4032 1.7621 2.2364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.03 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 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.02 -0.09 -0.04 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.02 -0.03 0.07 0.00 0.00 0.01 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 0.01 0.00 16 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.03 -0.05 -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 -0.07 0.10 0.03 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.26 -0.44 -0.18 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 0.64 0.34 0.08 0.01 0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.35 -0.03 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 0.00 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 -0.01 0.01 29 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.04 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.02 0.08 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.25 -0.11 -0.15 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.41 -0.41 0.15 45 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.19 0.58 -0.38 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 -0.03 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.07 0.10 0.06 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.54 -0.11 0.37 0.00 0.00 0.00 0.00 0.00 0.01 68 1 -0.15 -0.21 -0.12 -0.01 0.00 0.01 0.01 0.00 -0.01 69 1 0.38 -0.13 -0.54 0.00 0.00 0.00 0.00 0.00 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 1185.1332 1201.3720 1208.5582 Red. masses -- 1.6014 1.4251 3.3086 Frc consts -- 1.3252 1.2119 2.8473 IR Inten -- 62.3477 25.8133 168.2521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 -0.08 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 0.01 0.01 4 6 0.00 0.00 0.00 0.01 -0.01 0.05 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 -0.03 0.00 0.00 0.00 6 1 0.00 0.01 0.01 0.03 -0.10 -0.13 0.00 0.00 -0.01 7 1 0.00 -0.01 -0.01 0.07 -0.21 -0.07 0.01 -0.05 -0.02 8 1 0.00 0.00 0.01 0.03 -0.06 0.12 0.01 -0.01 0.02 9 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.04 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 -0.07 -0.16 0.01 -0.02 -0.03 14 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.07 -0.09 0.05 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.05 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.02 -0.13 0.00 0.00 0.00 20 1 0.01 0.00 0.00 -0.39 -0.21 0.17 -0.01 -0.01 0.01 21 1 0.01 0.01 0.00 -0.12 -0.21 0.25 0.00 -0.01 0.01 22 1 -0.01 -0.01 0.00 0.55 0.37 0.16 0.02 0.01 0.00 23 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.03 24 6 -0.03 -0.04 0.00 0.01 0.00 0.00 -0.21 -0.21 -0.04 25 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.03 0.02 0.07 26 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.03 -0.03 27 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 28 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.06 -0.02 0.08 29 1 -0.03 0.01 0.03 0.01 0.00 -0.01 0.03 0.26 0.32 30 1 0.06 0.00 0.00 -0.01 0.00 0.00 0.22 0.12 -0.09 31 1 0.00 0.02 0.00 0.00 0.00 0.00 0.04 -0.01 -0.03 32 1 0.00 -0.06 0.02 0.00 0.01 0.00 -0.03 -0.36 0.05 33 8 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 0.07 -0.06 34 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.20 0.10 -0.01 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 -0.04 36 1 0.01 0.00 -0.03 0.00 0.00 0.01 0.03 -0.03 -0.07 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 38 1 0.01 0.01 0.00 0.00 0.00 -0.01 0.07 0.05 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.05 43 1 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.13 0.25 -0.15 44 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.22 0.04 45 1 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 -0.13 -0.08 46 6 -0.02 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.03 47 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 49 6 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 50 6 0.00 0.02 0.03 0.00 0.00 0.00 -0.04 -0.06 0.05 51 1 -0.15 0.19 -0.14 0.00 0.00 0.00 -0.01 0.00 0.02 52 1 0.00 0.02 0.02 0.00 0.00 0.00 0.13 -0.04 0.13 53 1 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.06 0.01 0.07 54 1 -0.04 0.00 0.04 0.00 0.00 0.00 -0.15 0.07 0.09 55 1 0.02 -0.07 0.01 0.00 0.00 0.00 -0.02 0.05 0.01 56 8 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 57 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.04 -0.04 0.02 0.00 0.00 0.00 0.05 0.05 -0.04 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 60 1 0.04 -0.02 -0.01 0.00 0.00 0.00 -0.20 0.10 0.07 61 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 62 1 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 63 6 0.06 -0.08 0.09 0.00 0.00 0.00 0.00 0.01 -0.01 64 8 0.05 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 -0.01 65 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.10 0.08 -0.03 0.00 0.00 0.00 0.02 -0.03 0.02 67 1 -0.03 -0.11 0.38 0.00 0.00 0.01 0.02 0.04 -0.13 68 1 0.54 -0.03 -0.50 0.01 0.00 -0.01 -0.16 0.01 0.16 69 1 -0.10 -0.22 0.29 0.00 0.00 0.01 0.03 0.07 -0.10 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 1215.4422 1229.5062 1234.7098 Red. masses -- 1.5263 1.3015 1.3054 Frc consts -- 1.3285 1.1592 1.1726 IR Inten -- 23.5906 45.9831 48.3748 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 -0.01 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 1 0.00 -0.01 0.00 -0.01 0.03 0.01 -0.05 0.14 0.06 7 1 0.01 0.00 0.01 -0.02 0.02 -0.01 -0.08 0.12 -0.02 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 9 1 -0.01 0.00 0.01 0.02 0.00 0.01 0.03 0.01 0.04 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.01 0.04 0.10 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 1 0.01 -0.01 0.01 -0.02 0.02 -0.02 -0.12 0.12 -0.08 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 -0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 22 1 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.02 0.01 23 6 -0.02 0.00 -0.02 0.00 -0.01 0.02 0.00 -0.01 0.02 24 6 0.04 0.04 0.01 -0.01 -0.03 0.00 0.04 0.00 0.02 25 6 -0.01 -0.01 -0.01 -0.03 -0.02 0.00 -0.06 -0.03 -0.02 26 6 0.01 -0.01 0.01 0.01 0.01 0.02 0.02 0.01 0.04 27 6 0.01 0.02 -0.01 0.00 0.01 -0.03 0.00 0.02 -0.06 28 1 -0.07 0.09 -0.09 0.04 0.00 0.05 0.04 -0.01 0.06 29 1 0.06 0.01 -0.02 0.26 0.17 0.07 0.44 0.25 0.03 30 1 -0.09 0.02 -0.02 -0.06 0.20 -0.15 -0.16 0.31 -0.23 31 1 -0.01 -0.05 0.02 0.01 -0.12 -0.01 0.01 -0.22 0.00 32 1 0.03 0.06 0.00 0.00 -0.05 0.00 0.09 0.06 0.07 33 8 0.01 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 34 8 -0.04 -0.02 0.00 0.03 0.00 0.02 -0.03 0.00 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 36 1 -0.02 0.00 0.05 -0.05 -0.05 0.17 -0.07 -0.02 0.25 37 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 38 1 0.00 0.01 -0.01 0.09 0.13 -0.09 0.13 0.21 -0.16 39 6 0.02 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 40 8 -0.05 -0.05 -0.07 0.00 0.01 0.01 0.00 0.01 0.01 41 8 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.06 0.09 0.10 0.00 -0.01 -0.01 0.00 -0.01 0.00 43 1 -0.28 0.55 -0.33 0.02 -0.04 0.02 0.01 -0.03 0.02 44 1 -0.03 -0.51 0.07 0.00 0.04 0.00 0.00 0.04 0.00 45 1 -0.01 -0.32 -0.19 0.00 0.03 0.01 0.00 0.03 0.01 46 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.01 47 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 48 6 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 0.00 0.02 49 6 0.00 0.00 0.01 -0.01 -0.05 0.07 0.00 0.03 -0.05 50 6 0.01 0.02 -0.01 -0.03 0.06 -0.03 0.03 -0.03 0.02 51 1 0.01 -0.01 0.00 0.03 -0.07 0.03 -0.02 0.04 -0.02 52 1 -0.04 0.01 -0.04 -0.33 0.10 -0.34 0.20 -0.05 0.22 53 1 -0.03 0.00 -0.03 -0.28 0.00 -0.21 0.11 0.03 0.08 54 1 0.03 -0.02 -0.02 0.12 -0.09 -0.09 -0.09 0.04 0.06 55 1 0.00 -0.01 0.00 0.01 -0.04 0.01 0.00 0.02 0.00 56 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.01 -0.01 0.01 -0.03 -0.03 0.05 0.01 0.01 -0.03 59 8 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 0.00 -0.01 60 1 0.06 -0.03 -0.02 0.40 -0.21 -0.15 -0.24 0.12 0.09 61 8 0.00 0.00 0.00 0.03 0.03 0.00 -0.01 -0.01 0.00 62 1 -0.01 -0.02 -0.01 -0.14 -0.22 -0.09 0.03 0.04 0.02 63 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 67 1 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.03 68 1 0.03 0.00 -0.03 0.00 0.00 0.00 0.03 0.00 -0.03 69 1 -0.01 -0.01 0.02 0.00 0.00 0.01 -0.01 -0.02 0.03 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 1237.1701 1257.5283 1273.3283 Red. masses -- 1.4435 1.4144 1.4189 Frc consts -- 1.3017 1.3178 1.3555 IR Inten -- 10.6464 117.8425 104.1717 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.07 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.14 0.39 0.20 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.22 0.34 -0.05 0.00 0.00 0.00 0.00 -0.01 -0.01 8 1 0.02 0.02 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.07 0.05 0.08 0.00 0.00 0.00 0.01 0.00 0.00 10 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 -0.02 -0.01 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 0.03 0.12 0.30 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.35 0.35 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.10 -0.07 0.04 0.00 0.00 0.00 0.01 0.01 0.00 21 1 -0.01 -0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.11 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 24 6 -0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 25 6 0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 26 6 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.03 -0.01 0.05 27 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 28 1 -0.03 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 29 1 -0.18 -0.10 -0.01 -0.01 -0.03 -0.02 0.03 -0.05 -0.10 30 1 0.06 -0.12 0.09 0.02 0.01 0.00 0.10 0.14 -0.08 31 1 0.02 0.08 -0.02 0.00 0.03 -0.01 0.04 0.04 -0.05 32 1 -0.03 -0.02 -0.02 -0.02 0.02 -0.01 0.04 0.02 0.03 33 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 36 1 0.03 0.01 -0.10 -0.01 -0.04 0.02 0.02 0.05 -0.02 37 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 38 1 -0.05 -0.08 0.06 0.01 0.02 -0.02 0.11 0.17 -0.14 39 6 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.03 0.00 40 8 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 44 1 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 45 1 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 46 6 0.00 0.00 0.00 0.01 -0.03 -0.03 0.02 0.00 0.04 47 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.03 0.01 0.04 48 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.02 -0.06 49 6 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 0.00 0.02 50 6 -0.01 0.01 0.00 0.03 -0.02 -0.01 -0.03 0.00 0.01 51 1 0.00 -0.01 0.00 -0.25 0.41 -0.15 -0.11 0.04 -0.12 52 1 -0.05 0.01 -0.06 0.05 0.03 0.10 -0.03 0.10 -0.05 53 1 -0.02 -0.01 -0.02 -0.19 0.39 -0.01 0.31 -0.34 0.18 54 1 0.02 -0.01 -0.02 0.01 0.35 0.01 -0.07 -0.17 0.02 55 1 0.00 -0.01 0.00 0.06 -0.19 0.01 -0.04 -0.23 0.06 56 8 0.00 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 -0.02 57 8 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.02 -0.02 58 1 0.00 0.00 0.01 -0.14 -0.14 0.10 -0.15 -0.14 0.10 59 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 60 1 0.06 -0.03 -0.02 -0.01 0.00 0.00 0.24 -0.10 -0.08 61 8 0.00 0.00 0.00 0.02 -0.01 0.02 -0.03 -0.01 -0.02 62 1 0.00 0.00 0.00 -0.20 -0.34 -0.14 0.26 0.43 0.19 63 6 0.00 0.00 0.00 0.05 -0.05 0.08 0.03 -0.06 0.05 64 8 0.00 0.00 0.00 -0.02 0.05 -0.08 -0.01 0.04 -0.06 65 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 -0.04 0.06 0.00 -0.02 0.04 67 1 0.00 0.00 -0.01 0.02 0.08 -0.20 0.02 0.05 -0.14 68 1 -0.01 0.00 0.01 -0.10 -0.01 0.13 -0.07 -0.01 0.09 69 1 0.00 0.01 -0.01 0.05 0.11 -0.19 0.03 0.08 -0.12 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 1277.5798 1280.6260 1293.5210 Red. masses -- 1.4628 1.5238 1.5231 Frc consts -- 1.4067 1.4724 1.5015 IR Inten -- 58.2556 69.0593 43.4436 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 -0.01 -0.01 -0.02 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.07 -0.10 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.04 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.13 0.36 7 1 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.24 0.09 0.57 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 0.09 9 1 0.02 0.00 0.00 0.02 0.00 -0.01 -0.16 -0.03 -0.03 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.14 0.35 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.28 -0.27 0.20 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 20 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.10 -0.08 0.04 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.04 0.06 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 23 6 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 24 6 -0.01 0.01 -0.01 -0.04 0.01 -0.02 0.00 0.00 0.00 25 6 0.03 0.01 -0.01 0.05 0.02 0.00 0.00 0.00 0.00 26 6 -0.06 -0.02 0.07 -0.07 -0.02 0.08 0.00 0.00 0.00 27 6 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 0.00 0.00 28 1 -0.02 0.02 -0.03 -0.05 0.05 -0.08 0.03 -0.06 0.05 29 1 -0.03 -0.17 -0.19 -0.08 -0.22 -0.22 0.01 0.00 -0.01 30 1 0.22 0.20 -0.10 0.28 0.22 -0.10 0.02 0.01 -0.01 31 1 0.08 0.17 -0.11 0.10 0.24 -0.14 -0.03 -0.02 0.02 32 1 -0.03 0.03 -0.01 -0.09 0.00 -0.06 0.00 0.00 0.00 33 8 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 34 8 0.00 -0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 35 8 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 37 8 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 38 1 0.17 0.26 -0.22 0.19 0.30 -0.24 0.00 0.01 -0.01 39 6 0.00 0.05 0.00 0.00 0.04 0.00 -0.01 0.03 0.01 40 8 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.02 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 0.01 0.00 0.00 0.01 0.00 43 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 44 1 0.01 -0.04 0.00 0.01 -0.04 0.00 0.00 -0.02 0.00 45 1 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 46 6 -0.01 -0.01 -0.05 -0.01 0.01 0.02 0.00 0.00 0.00 47 6 -0.05 0.01 -0.06 0.03 -0.01 0.03 0.00 0.00 0.00 48 6 0.00 0.04 0.04 -0.01 -0.03 -0.01 0.00 0.00 0.00 49 6 0.00 -0.02 0.02 0.00 0.01 -0.03 0.00 0.00 0.00 50 6 0.00 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 51 1 0.02 0.11 0.05 0.07 -0.16 0.03 0.00 -0.01 0.00 52 1 -0.12 -0.16 -0.24 0.12 0.09 0.24 0.00 0.00 0.00 53 1 -0.06 -0.09 -0.09 -0.07 0.18 -0.02 0.00 0.00 0.00 54 1 -0.03 0.07 0.02 0.15 0.01 -0.06 0.00 0.00 0.00 55 1 -0.05 0.40 -0.08 0.06 -0.21 0.04 0.00 0.00 0.00 56 8 0.03 -0.01 0.05 -0.01 0.01 -0.03 0.00 0.00 0.00 57 8 0.00 -0.04 0.03 0.00 0.03 -0.02 0.00 0.00 0.00 58 1 0.33 0.32 -0.24 -0.20 -0.19 0.15 0.00 0.00 0.00 59 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.11 0.05 0.04 -0.03 0.02 0.01 0.00 0.00 0.00 61 8 0.00 0.01 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 62 1 0.01 0.02 0.00 -0.10 -0.17 -0.07 0.00 0.00 0.00 63 6 0.02 -0.03 0.03 -0.04 0.05 -0.06 0.00 0.00 0.00 64 8 0.00 0.02 -0.03 0.01 -0.04 0.06 0.00 0.00 0.00 65 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 66 6 0.00 -0.01 0.02 0.00 0.02 -0.04 0.00 0.00 0.00 67 1 0.01 0.03 -0.06 -0.02 -0.05 0.13 0.00 0.00 0.00 68 1 -0.02 0.00 0.04 0.04 0.01 -0.07 0.00 0.00 0.00 69 1 0.02 0.03 -0.06 -0.03 -0.07 0.12 0.00 0.00 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 1296.3292 1308.8029 1310.2859 Red. masses -- 2.0720 1.4496 1.4338 Frc consts -- 2.0515 1.4630 1.4503 IR Inten -- 130.7524 51.3521 43.3627 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.02 0.14 0.02 0.00 0.02 0.00 2 6 -0.02 0.00 0.00 0.01 0.00 0.03 0.01 0.00 0.00 3 6 0.00 -0.01 0.01 0.01 -0.04 0.00 0.00 0.00 0.00 4 6 0.00 0.03 0.02 0.00 -0.04 0.01 0.00 -0.01 0.00 5 6 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.00 0.00 -0.01 6 1 0.01 -0.04 -0.04 -0.15 0.24 -0.11 -0.02 0.03 -0.01 7 1 -0.05 -0.04 -0.12 0.10 0.01 0.22 0.01 0.01 0.04 8 1 -0.02 0.04 -0.11 0.18 -0.33 0.64 0.03 -0.05 0.09 9 1 -0.03 -0.01 0.05 0.13 0.11 -0.44 0.01 0.01 -0.06 10 8 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 11 8 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.01 -0.04 -0.01 0.00 -0.02 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 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.01 -0.03 0.05 0.00 0.00 0.01 17 8 0.01 0.01 -0.01 0.01 0.02 -0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 20 1 0.03 0.02 -0.01 0.07 0.05 -0.02 0.01 0.01 0.00 21 1 0.01 0.01 -0.02 0.03 0.03 -0.04 0.00 0.00 -0.01 22 1 -0.01 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 23 6 0.02 0.02 0.01 0.01 0.00 0.00 -0.01 0.02 0.00 24 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 26 6 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 -0.02 0.04 27 6 0.02 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.03 -0.02 28 1 0.29 -0.59 0.48 0.01 -0.04 0.01 0.04 -0.06 0.07 29 1 0.00 0.00 -0.02 0.06 0.02 -0.01 -0.21 0.00 0.09 30 1 -0.07 -0.10 0.06 0.00 0.00 -0.01 -0.08 0.05 -0.02 31 1 0.00 -0.32 0.08 0.07 0.01 -0.06 0.01 -0.17 0.03 32 1 0.01 -0.05 0.00 0.01 -0.01 0.01 -0.01 0.04 0.00 33 8 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 35 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 36 1 0.01 0.00 -0.06 -0.01 0.00 0.04 0.06 0.01 -0.20 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 38 1 0.00 -0.02 0.01 -0.01 -0.03 0.03 0.07 0.11 -0.09 39 6 -0.05 0.24 0.06 0.00 0.03 0.01 0.00 -0.04 0.00 40 8 -0.01 -0.12 -0.03 0.00 -0.02 0.00 0.00 0.01 0.00 41 8 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 1 0.05 -0.04 0.05 0.01 -0.01 0.01 -0.02 0.01 -0.01 44 1 0.02 -0.18 -0.01 0.00 -0.02 0.00 -0.01 0.02 0.00 45 1 0.00 -0.17 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.02 49 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 0.05 50 6 0.01 0.00 0.00 0.00 0.01 0.00 0.03 -0.11 -0.02 51 1 0.02 -0.03 0.01 0.00 -0.01 0.00 -0.01 0.12 0.02 52 1 0.00 0.00 0.01 0.02 0.01 0.04 -0.15 -0.08 -0.31 53 1 -0.02 0.03 -0.01 -0.01 -0.01 -0.03 0.10 0.09 0.24 54 1 0.01 0.02 0.00 0.03 -0.07 -0.01 -0.25 0.63 0.10 55 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.09 -0.10 -0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 58 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 60 1 -0.01 0.01 0.00 -0.02 0.01 0.01 0.18 -0.09 -0.06 61 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 62 1 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.05 0.09 0.04 63 6 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.02 0.05 -0.04 64 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.03 0.04 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 66 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 67 1 -0.01 -0.01 0.02 0.00 0.00 -0.01 -0.01 -0.04 0.09 68 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.04 69 1 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.05 0.07 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 1319.4058 1337.4965 1338.6530 Red. masses -- 1.4886 1.4297 1.3425 Frc consts -- 1.5268 1.5069 1.4175 IR Inten -- 69.1922 29.9513 4.4109 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.00 0.00 0.02 0.02 0.00 -0.01 -0.01 7 1 -0.01 -0.02 -0.03 0.00 -0.05 -0.03 0.00 0.02 0.01 8 1 -0.02 0.03 -0.06 -0.01 0.02 -0.03 0.00 0.00 0.01 9 1 0.03 0.00 0.01 0.07 0.00 0.00 -0.02 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 0.01 0.00 0.01 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 0.02 0.00 0.01 0.03 0.00 -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 0.01 -0.01 0.01 0.02 -0.02 0.01 -0.01 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.01 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 0.03 -0.03 0.00 0.05 -0.04 0.03 -0.02 0.01 -0.01 24 6 0.01 -0.01 -0.01 0.00 0.02 0.03 -0.01 0.00 -0.01 25 6 -0.03 -0.04 0.02 -0.02 -0.04 -0.05 0.01 0.02 0.02 26 6 0.01 0.06 -0.07 0.08 0.00 0.06 -0.03 0.00 -0.01 27 6 -0.02 -0.09 0.05 -0.06 -0.04 -0.01 0.02 0.01 0.00 28 1 -0.14 0.11 -0.20 -0.17 0.15 -0.23 0.13 -0.03 0.13 29 1 0.46 0.12 -0.07 -0.36 0.19 0.43 0.08 -0.09 -0.16 30 1 0.21 -0.02 0.01 -0.33 0.14 -0.09 0.09 -0.03 0.02 31 1 0.04 0.44 -0.14 0.12 0.19 -0.19 -0.04 -0.03 0.06 32 1 0.03 0.08 0.02 0.16 -0.19 0.12 0.05 0.01 0.04 33 8 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 34 8 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 35 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 36 1 -0.09 -0.05 0.31 0.08 0.05 -0.26 -0.01 -0.01 0.04 37 8 0.00 0.02 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 38 1 -0.13 -0.20 0.18 0.03 0.05 -0.05 0.00 0.00 0.00 39 6 0.00 0.09 0.00 0.01 0.08 0.00 0.00 -0.03 0.00 40 8 0.00 -0.04 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 41 8 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 42 6 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 43 1 0.03 -0.03 0.02 0.04 -0.04 0.03 -0.01 0.02 -0.01 44 1 0.02 -0.06 0.00 0.02 -0.05 0.00 -0.01 0.02 0.00 45 1 0.00 -0.05 0.01 0.00 -0.04 0.01 0.00 0.02 0.00 46 6 0.00 0.00 -0.01 -0.01 -0.03 -0.01 -0.02 -0.10 -0.04 47 6 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.03 0.02 48 6 0.02 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.04 -0.05 49 6 -0.02 0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 50 6 0.02 -0.05 0.00 0.00 0.03 0.01 0.01 0.06 0.03 51 1 0.00 0.09 0.04 0.07 0.13 0.18 0.21 0.47 0.57 52 1 -0.06 -0.03 -0.13 0.00 0.07 0.05 -0.01 0.19 0.10 53 1 0.08 -0.03 0.12 -0.01 0.08 0.02 0.05 0.09 0.12 54 1 -0.16 0.26 0.07 -0.08 -0.12 0.03 -0.32 -0.22 0.14 55 1 0.04 -0.06 0.00 -0.03 0.01 0.01 -0.10 -0.03 0.05 56 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 -0.02 57 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 58 1 0.00 0.00 -0.01 0.01 0.01 -0.01 0.06 0.05 -0.04 59 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 60 1 0.10 -0.05 -0.03 0.01 -0.01 0.00 0.10 -0.05 -0.04 61 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 62 1 0.03 0.06 0.03 -0.02 -0.03 -0.01 -0.02 -0.04 -0.02 63 6 -0.01 0.03 -0.02 0.00 0.01 0.00 0.00 0.03 -0.01 64 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 66 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 67 1 -0.01 -0.02 0.04 0.00 0.00 0.01 0.00 -0.02 0.04 68 1 0.01 0.01 -0.01 0.00 0.01 0.01 -0.01 0.03 0.03 69 1 -0.01 -0.02 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 1345.5671 1347.5259 1353.2042 Red. masses -- 1.3083 1.2403 1.8167 Frc consts -- 1.3956 1.3270 1.9600 IR Inten -- 28.0870 20.9498 208.6403 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.04 2 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.02 -0.03 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.05 -0.10 4 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.02 -0.01 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.05 6 1 0.00 -0.01 -0.01 -0.01 -0.05 -0.08 0.16 0.05 0.49 7 1 0.00 0.01 0.00 -0.01 0.08 0.03 0.03 -0.26 -0.12 8 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.04 -0.05 0.15 9 1 -0.01 0.00 -0.01 -0.10 0.01 -0.05 0.00 -0.11 0.52 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 11 8 0.00 0.00 0.00 -0.01 -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 -0.02 0.00 13 1 0.00 0.00 -0.01 0.00 -0.02 -0.04 0.04 0.11 0.29 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 15 1 -0.01 0.01 0.00 -0.04 0.04 -0.02 0.07 -0.07 0.04 16 6 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.06 0.16 17 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 0.06 -0.08 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 19 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 -0.04 0.02 20 1 0.00 0.00 0.00 -0.03 -0.02 0.01 0.18 0.15 -0.07 21 1 0.00 0.00 0.00 -0.02 -0.01 0.01 0.11 0.08 -0.10 22 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.05 0.05 23 6 -0.01 -0.01 0.00 -0.07 -0.07 -0.02 -0.02 -0.03 0.00 24 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 26 6 0.00 0.00 0.00 0.03 -0.02 0.01 0.00 0.00 -0.01 27 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.02 0.01 28 1 0.11 0.07 0.07 0.57 0.46 0.33 0.14 0.18 0.06 29 1 -0.01 -0.01 -0.01 -0.07 -0.05 -0.01 0.01 -0.03 -0.04 30 1 -0.01 0.01 -0.01 -0.10 0.07 -0.07 -0.01 -0.05 0.03 31 1 -0.02 0.05 0.01 -0.16 0.33 0.06 0.02 0.00 0.00 32 1 0.06 -0.05 0.04 0.14 -0.24 0.07 0.01 -0.04 0.00 33 8 0.00 0.00 -0.01 0.01 0.00 -0.04 0.00 0.00 -0.01 34 8 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 36 1 0.00 0.00 -0.01 -0.02 -0.01 0.07 -0.01 -0.01 0.04 37 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 38 1 0.00 -0.01 0.00 -0.03 -0.04 0.04 -0.01 -0.02 0.01 39 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 -0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 45 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46 6 0.00 -0.03 0.01 0.00 0.02 0.00 0.00 0.00 0.00 47 6 0.00 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 48 6 0.00 0.07 0.09 0.00 -0.01 -0.01 0.00 0.00 0.00 49 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 51 1 0.06 0.16 0.19 -0.03 -0.07 -0.09 0.00 0.00 0.00 52 1 0.03 -0.41 -0.22 0.00 0.04 0.01 0.00 0.00 0.00 53 1 -0.10 -0.25 -0.25 0.03 0.03 0.05 0.01 0.00 0.01 54 1 -0.16 -0.09 0.06 0.07 0.06 -0.03 0.01 0.01 0.00 55 1 0.50 -0.19 -0.11 -0.06 0.03 0.01 0.00 0.00 0.00 56 8 -0.02 0.02 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 57 8 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.23 -0.21 0.17 0.03 0.03 -0.02 0.00 0.00 0.00 59 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.20 0.10 0.07 0.03 -0.02 -0.01 0.01 0.00 0.00 61 8 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.03 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 63 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 1361.1454 1374.2989 1379.7981 Red. masses -- 1.4453 1.4645 2.1171 Frc consts -- 1.5776 1.6297 2.3747 IR Inten -- 8.3131 3.6601 209.1428 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.00 0.01 0.00 0.00 -0.12 -0.10 2 6 -0.08 0.06 -0.05 0.00 -0.05 0.04 0.03 0.00 0.02 3 6 0.07 -0.06 0.05 -0.04 0.07 -0.05 0.03 -0.03 0.04 4 6 -0.07 0.02 0.00 0.04 -0.01 0.01 -0.03 -0.03 -0.03 5 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 0.04 0.03 6 1 -0.18 0.41 -0.06 0.24 -0.34 0.29 -0.17 0.14 -0.39 7 1 0.08 -0.22 -0.02 -0.04 0.02 -0.08 -0.08 0.19 0.12 8 1 -0.04 0.04 -0.10 0.01 -0.01 0.01 -0.08 0.13 -0.19 9 1 0.64 0.01 0.18 0.14 0.02 -0.24 -0.19 0.08 -0.29 10 8 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 0.05 0.03 11 8 0.01 -0.02 0.01 0.00 0.02 0.02 0.01 0.01 -0.01 12 8 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 13 1 -0.01 -0.02 -0.09 0.01 0.03 0.06 0.00 0.03 0.09 14 8 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 15 1 0.16 -0.17 0.10 -0.08 0.09 -0.05 0.12 -0.11 0.06 16 6 0.00 0.01 -0.03 0.00 0.01 -0.03 -0.02 -0.04 0.15 17 8 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.03 0.04 -0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.04 -0.03 0.02 20 1 -0.04 -0.03 0.01 -0.03 -0.02 0.02 0.16 0.14 -0.06 21 1 -0.02 -0.02 0.02 -0.02 -0.01 0.02 0.12 0.07 -0.07 22 1 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.05 0.06 0.06 23 6 -0.02 0.02 -0.03 -0.01 0.08 -0.05 -0.01 0.10 -0.03 24 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.03 0.00 25 6 0.00 0.01 0.02 0.00 0.00 0.02 0.00 -0.01 0.00 26 6 0.00 0.00 -0.01 0.02 0.01 -0.01 0.02 0.01 0.01 27 6 -0.03 -0.01 0.02 -0.07 -0.05 0.03 0.00 -0.07 0.01 28 1 0.17 0.01 0.14 0.13 -0.17 0.17 0.01 -0.34 0.14 29 1 0.02 -0.06 -0.07 0.04 -0.05 -0.06 0.00 0.00 0.01 30 1 -0.07 -0.03 0.02 -0.12 -0.04 0.02 -0.07 0.07 -0.05 31 1 0.25 -0.02 -0.17 0.51 -0.02 -0.39 -0.08 0.29 -0.03 32 1 0.06 -0.07 0.03 0.18 -0.15 0.11 0.20 -0.14 0.12 33 8 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 34 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.02 -0.01 0.05 -0.02 -0.02 0.06 0.00 -0.01 0.02 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.01 39 6 0.00 -0.03 0.00 -0.01 -0.05 0.01 -0.01 -0.06 0.01 40 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 41 8 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 42 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 43 1 -0.01 0.02 -0.01 -0.03 0.04 -0.02 -0.04 0.04 -0.02 44 1 0.00 0.02 0.00 -0.02 0.03 0.00 -0.02 0.04 0.00 45 1 0.00 0.02 0.00 0.00 0.03 -0.01 0.00 0.04 -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 -0.01 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 -0.02 -0.02 -0.02 -0.04 -0.02 -0.02 -0.04 52 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.03 0.00 53 1 0.01 0.00 0.01 0.02 0.00 0.02 0.01 0.00 0.01 54 1 0.01 0.01 -0.01 0.03 0.01 -0.01 0.01 -0.01 -0.01 55 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.01 0.00 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.01 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 1383.9093 1384.9832 1385.6506 Red. masses -- 1.3263 1.2679 1.3882 Frc consts -- 1.4967 1.4330 1.5704 IR Inten -- 24.2023 49.3383 31.0298 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 0.03 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 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 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 6 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.05 7 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.05 -0.01 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 -0.04 0.07 9 1 -0.02 -0.01 0.03 0.01 0.00 0.00 -0.04 -0.04 0.19 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 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 -0.01 0.00 0.00 0.00 0.00 -0.02 -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 -0.01 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.04 0.00 24 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.08 0.01 25 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.02 -0.08 -0.06 26 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.00 27 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.03 -0.01 0.00 28 1 -0.05 -0.01 -0.04 0.03 0.00 0.03 -0.05 -0.14 0.03 29 1 0.00 -0.04 -0.03 0.03 0.04 0.02 0.11 0.16 0.15 30 1 0.01 -0.01 0.01 0.06 0.01 0.00 0.52 -0.01 0.06 31 1 -0.04 -0.04 0.04 0.01 0.03 -0.01 -0.13 0.02 0.11 32 1 0.03 -0.09 0.02 0.03 0.06 0.03 0.44 -0.30 0.29 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 34 8 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.03 -0.02 0.03 35 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.02 36 1 -0.01 0.00 0.03 0.02 0.01 -0.07 0.08 0.04 -0.24 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 0.00 0.00 -0.01 0.01 0.00 -0.02 0.02 39 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 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 -0.01 0.02 -0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 46 6 0.01 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 47 6 -0.05 -0.07 0.00 -0.03 -0.10 0.01 0.00 0.00 0.00 48 6 0.03 0.06 -0.04 0.04 -0.07 0.01 -0.01 0.00 0.00 49 6 -0.08 -0.01 -0.07 -0.01 0.01 0.02 0.02 -0.01 0.00 50 6 0.03 0.03 0.02 0.02 -0.02 -0.01 -0.03 0.00 -0.01 51 1 -0.07 -0.05 -0.11 0.00 -0.02 -0.02 0.03 0.04 0.05 52 1 0.10 -0.10 -0.09 -0.39 0.59 0.01 0.03 -0.01 0.03 53 1 0.27 0.20 0.47 -0.03 -0.11 -0.07 -0.01 0.03 -0.02 54 1 -0.01 -0.25 0.02 -0.14 0.07 0.05 0.25 0.11 -0.10 55 1 0.46 0.39 -0.11 0.13 0.47 -0.03 0.05 -0.02 0.00 56 8 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 57 8 0.00 0.01 0.02 0.01 0.03 0.00 0.00 0.00 0.00 58 1 -0.04 -0.04 0.03 -0.20 -0.18 0.15 0.02 0.02 -0.01 59 8 -0.01 -0.01 0.03 0.02 0.01 -0.03 0.00 0.00 0.00 60 1 0.23 -0.12 -0.07 -0.23 0.13 0.07 0.00 0.00 0.00 61 8 0.01 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 62 1 -0.10 -0.18 -0.08 0.02 0.03 0.02 0.02 0.03 0.01 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 1391.8356 1397.9176 1398.6079 Red. masses -- 1.5034 1.2964 1.3317 Frc consts -- 1.7160 1.4926 1.5347 IR Inten -- 38.4567 24.6504 8.5349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.05 0.00 0.01 0.01 0.00 0.01 0.01 2 6 0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 4 6 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.01 5 6 -0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 0.06 0.06 -0.02 0.02 -0.02 0.01 0.01 0.02 7 1 0.05 -0.12 -0.05 0.02 -0.01 0.02 0.00 -0.03 -0.03 8 1 0.05 -0.08 0.13 0.01 -0.02 0.03 0.00 -0.01 0.01 9 1 -0.21 -0.08 0.36 -0.09 -0.02 0.10 -0.02 -0.01 0.03 10 8 0.01 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.02 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 16 6 0.01 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 17 8 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 -0.05 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 21 1 -0.05 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 22 1 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.09 -0.03 0.04 0.01 0.03 -0.04 0.03 -0.04 24 6 0.00 0.00 0.00 -0.01 0.03 -0.02 0.04 -0.08 0.01 25 6 0.00 0.01 0.01 0.03 0.03 0.07 -0.03 0.01 -0.04 26 6 0.04 -0.01 0.03 0.03 -0.01 0.00 0.03 0.00 0.01 27 6 0.02 -0.09 -0.02 0.00 -0.01 -0.02 0.00 -0.04 0.01 28 1 -0.05 -0.39 0.11 -0.18 -0.09 -0.12 0.16 -0.08 0.16 29 1 -0.06 -0.04 -0.02 -0.09 -0.22 -0.15 0.03 0.17 0.12 30 1 -0.25 0.17 -0.14 -0.33 0.01 -0.04 -0.04 0.10 -0.08 31 1 -0.26 0.43 0.04 -0.08 -0.03 0.05 0.00 0.24 -0.07 32 1 -0.03 0.01 -0.02 0.08 -0.33 0.00 -0.19 0.54 -0.08 33 8 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.01 34 8 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 0.01 0.02 35 8 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.01 0.00 0.01 36 1 -0.02 -0.02 0.07 -0.12 -0.06 0.38 0.06 0.03 -0.19 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 38 1 0.00 -0.02 0.02 0.02 0.02 -0.01 -0.03 -0.04 0.04 39 6 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 40 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.02 0.03 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 44 1 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 45 1 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 46 6 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.02 47 6 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.03 0.00 0.02 48 6 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.01 0.01 -0.03 49 6 -0.02 0.01 0.01 0.02 0.00 0.00 0.03 -0.02 -0.01 50 6 0.05 0.01 -0.01 -0.07 -0.04 0.02 -0.07 0.00 0.01 51 1 -0.08 -0.08 -0.14 0.09 0.16 0.20 0.13 0.08 0.21 52 1 -0.03 -0.03 -0.04 -0.01 0.13 0.07 0.09 0.02 0.10 53 1 -0.02 -0.02 -0.02 0.05 -0.11 -0.03 0.03 0.05 0.03 54 1 -0.27 -0.13 0.10 0.39 0.26 -0.13 0.39 0.11 -0.14 55 1 -0.15 -0.03 0.02 0.22 0.06 -0.03 0.32 0.06 -0.04 56 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 57 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 58 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.04 0.04 -0.03 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 60 1 -0.01 0.01 0.01 -0.01 0.01 0.00 0.06 -0.03 -0.02 61 8 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 62 1 -0.03 -0.06 -0.02 0.07 0.12 0.05 0.04 0.07 0.03 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 -0.02 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 69 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.02 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 1405.4902 1424.7910 1429.1270 Red. masses -- 1.4257 1.2543 1.4177 Frc consts -- 1.6593 1.5003 1.7060 IR Inten -- 41.5808 11.7020 33.4273 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 -0.04 0.02 -0.06 -0.04 0.00 0.03 -0.02 0.00 0.01 3 6 -0.05 0.02 0.09 0.00 0.02 -0.03 0.00 0.01 -0.01 4 6 0.03 -0.05 -0.10 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.01 0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.08 -0.28 0.05 0.09 -0.08 0.15 0.05 -0.05 0.08 7 1 0.16 0.31 0.47 -0.03 0.00 -0.04 0.01 -0.01 0.00 8 1 0.01 -0.02 0.12 0.00 0.01 -0.02 0.00 0.01 -0.02 9 1 0.19 -0.09 0.39 0.39 0.05 -0.20 0.18 0.02 -0.09 10 8 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 11 8 0.01 0.00 0.01 -0.02 -0.02 -0.02 0.00 -0.01 -0.01 12 8 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.18 -0.45 0.02 0.00 0.03 0.00 0.00 0.00 14 8 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.16 0.15 -0.09 0.01 -0.01 0.01 -0.01 0.01 -0.01 16 6 -0.01 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.06 0.05 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 21 1 0.05 0.03 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.04 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 24 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.03 0.02 25 6 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.01 -0.01 0.00 26 6 0.00 0.01 0.00 -0.01 0.08 0.01 0.00 -0.01 0.01 27 6 -0.01 -0.01 0.01 0.06 -0.02 0.00 0.02 0.00 -0.01 28 1 0.01 -0.01 0.01 -0.01 -0.06 0.02 -0.03 -0.04 -0.01 29 1 0.00 0.03 0.03 -0.03 0.08 0.14 0.03 -0.02 -0.03 30 1 -0.04 -0.05 0.05 -0.16 -0.31 0.35 0.04 0.05 -0.04 31 1 0.05 0.03 -0.05 -0.36 0.24 0.22 -0.12 0.04 0.07 32 1 -0.01 0.05 0.00 0.04 0.09 0.05 -0.11 -0.21 -0.10 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 35 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 36 1 0.00 0.00 -0.01 -0.04 -0.03 0.13 0.00 0.01 0.00 37 8 0.00 -0.01 0.00 0.00 -0.05 -0.01 0.00 0.01 0.00 38 1 0.01 0.03 -0.03 0.16 0.28 -0.26 -0.01 -0.03 0.03 39 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 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 -0.05 0.06 0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.06 0.04 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.03 49 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.04 -0.02 0.04 50 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.06 0.00 -0.03 51 1 0.01 -0.01 0.00 0.00 0.02 0.01 0.16 -0.36 0.07 52 1 0.01 -0.01 0.00 0.02 -0.02 0.01 0.03 0.16 0.15 53 1 0.00 0.00 0.00 0.04 -0.13 -0.01 -0.18 0.22 -0.10 54 1 0.00 -0.01 0.00 0.03 0.01 0.00 -0.34 0.01 0.11 55 1 0.00 0.00 0.00 -0.03 0.02 0.00 0.50 -0.19 -0.05 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 58 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.17 0.15 -0.13 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.01 0.00 0.00 0.02 -0.01 -0.01 0.02 0.00 -0.01 61 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 62 1 0.00 -0.01 0.00 -0.03 -0.06 -0.03 0.06 0.10 0.04 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.03 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.06 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.02 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.05 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 155 156 A A A Frequencies -- 1430.9801 1433.1661 1436.1382 Red. masses -- 1.5641 1.3253 1.2177 Frc consts -- 1.8870 1.6039 1.4798 IR Inten -- 49.2947 69.7801 50.4275 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.02 0.00 2 6 -0.03 -0.01 0.02 -0.05 -0.01 0.03 0.02 0.00 0.00 3 6 0.00 0.01 -0.01 0.00 0.02 -0.02 0.02 -0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.09 -0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.01 6 1 0.07 -0.07 0.11 0.10 -0.10 0.16 -0.03 0.06 -0.12 7 1 0.03 -0.02 0.01 0.16 -0.13 0.06 0.57 -0.47 0.21 8 1 -0.01 0.01 -0.02 -0.02 0.03 -0.06 -0.03 0.05 -0.10 9 1 0.26 0.02 -0.11 0.38 0.04 -0.20 -0.14 0.01 -0.06 10 8 0.00 0.01 0.00 0.00 0.02 0.01 0.00 0.01 0.01 11 8 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 13 1 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.06 0.16 14 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.04 0.03 15 1 -0.03 0.03 -0.01 -0.11 0.10 -0.06 -0.34 0.31 -0.20 16 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.01 0.00 0.02 0.01 -0.01 0.01 0.01 -0.01 21 1 0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 22 1 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.01 0.01 23 6 0.00 0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 24 6 0.01 0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 25 6 -0.02 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 26 6 0.00 -0.03 0.01 0.00 -0.06 0.01 0.00 0.02 0.00 27 6 0.02 0.00 -0.02 0.04 0.00 -0.03 -0.01 0.00 0.01 28 1 -0.02 -0.05 0.01 -0.07 -0.09 -0.02 0.03 0.02 0.01 29 1 0.01 -0.01 -0.02 -0.02 -0.05 -0.07 0.00 0.01 0.02 30 1 0.04 0.14 -0.14 0.07 0.29 -0.29 -0.02 -0.08 0.08 31 1 -0.15 0.07 0.09 -0.23 0.05 0.14 0.05 -0.02 -0.03 32 1 -0.14 -0.11 -0.12 -0.05 -0.08 -0.05 0.05 0.05 0.04 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.01 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 0.02 -0.04 0.02 0.01 -0.06 -0.01 -0.01 0.02 37 8 0.00 0.02 0.00 0.00 0.03 0.01 0.00 -0.01 0.00 38 1 -0.05 -0.09 0.09 -0.11 -0.21 0.20 0.03 0.06 -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 -0.01 0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 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 -0.01 0.00 0.00 -0.01 0.00 46 6 0.10 -0.09 0.05 -0.03 0.02 -0.03 0.01 0.00 0.01 47 6 -0.04 0.01 0.00 0.05 -0.04 -0.02 -0.01 0.01 0.00 48 6 0.00 -0.01 0.00 0.01 0.02 0.03 0.00 -0.01 -0.01 49 6 0.05 -0.03 0.02 -0.02 -0.01 -0.03 0.00 0.01 0.01 50 6 -0.05 0.03 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 51 1 -0.43 0.43 -0.39 0.18 -0.09 0.20 -0.04 0.02 -0.04 52 1 -0.02 0.09 0.04 -0.04 -0.11 -0.13 0.02 0.02 0.04 53 1 -0.08 0.13 -0.05 0.08 0.05 0.13 -0.01 -0.06 -0.04 54 1 0.02 -0.12 -0.04 0.12 0.05 -0.02 -0.03 -0.01 0.01 55 1 0.14 0.02 -0.03 -0.28 0.06 0.04 0.06 -0.01 -0.01 56 8 -0.02 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 57 8 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 58 1 0.08 0.08 -0.07 -0.13 -0.12 0.09 0.03 0.03 -0.02 59 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.04 0.02 0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 61 8 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.10 0.17 0.07 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 63 6 -0.04 0.07 -0.06 0.01 -0.02 0.02 0.00 0.01 0.00 64 8 0.01 -0.02 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 65 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 66 6 0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 67 1 -0.09 -0.05 0.09 0.04 0.02 -0.03 -0.01 0.00 0.01 68 1 -0.02 0.04 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 69 1 -0.05 0.03 0.10 0.02 -0.02 -0.04 0.00 0.00 0.01 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 158 159 A A A Frequencies -- 1441.5234 1447.1837 1449.8164 Red. masses -- 1.3981 1.3747 1.2984 Frc consts -- 1.7117 1.6963 1.6079 IR Inten -- 1.7816 21.0549 45.9116 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 -0.02 -0.01 2 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 0.03 3 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.11 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 -0.02 0.02 -0.08 0.02 -0.02 0.04 -0.08 0.28 0.60 7 1 0.03 -0.03 0.01 -0.02 0.02 -0.01 0.03 -0.07 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.05 -0.10 9 1 -0.08 -0.01 0.04 0.07 0.01 -0.03 -0.25 0.06 -0.21 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 11 8 0.00 0.00 0.00 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 0.04 0.05 0.01 13 1 0.00 0.02 0.06 0.00 -0.01 -0.02 0.01 -0.24 -0.58 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.02 -0.01 0.01 -0.01 0.01 0.02 -0.02 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 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 0.02 -0.03 0.03 0.00 0.00 0.00 24 6 0.00 0.01 0.00 -0.05 -0.07 -0.09 0.00 0.00 0.00 25 6 -0.04 0.00 0.02 -0.04 0.07 0.05 0.00 0.00 0.00 26 6 0.02 0.05 0.00 0.04 -0.01 0.00 0.00 0.01 0.00 27 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 28 1 0.00 0.02 -0.01 -0.09 0.04 -0.10 0.01 0.01 0.00 29 1 0.18 -0.01 -0.13 0.14 -0.18 -0.37 0.00 0.01 0.01 30 1 -0.15 -0.18 0.20 -0.22 0.02 -0.03 -0.01 -0.02 0.02 31 1 0.01 0.07 -0.02 -0.10 0.00 0.06 0.02 0.02 -0.02 32 1 -0.09 -0.12 -0.08 0.54 0.29 0.38 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 34 8 0.01 0.00 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 35 8 0.01 -0.01 0.01 0.02 -0.02 0.02 0.00 0.00 0.00 36 1 0.03 0.04 -0.07 0.11 0.04 -0.33 -0.01 0.00 0.02 37 8 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.08 0.15 -0.14 -0.03 -0.02 0.01 0.02 0.02 -0.02 39 6 0.00 0.00 0.00 0.00 0.01 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 0.03 -0.03 0.02 0.01 -0.01 -0.01 44 1 0.00 0.00 0.00 0.01 -0.03 0.00 0.02 0.00 0.00 45 1 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 -0.02 0.01 46 6 -0.01 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 47 6 0.03 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 48 6 0.03 0.02 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 49 6 0.05 -0.12 -0.03 0.01 -0.01 0.01 0.00 -0.01 0.00 50 6 -0.02 0.03 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 51 1 0.06 -0.06 0.06 -0.04 -0.05 -0.07 0.00 0.00 0.00 52 1 -0.16 -0.03 -0.19 0.00 0.03 0.03 -0.01 0.00 -0.01 53 1 -0.07 0.62 0.24 -0.06 0.06 -0.04 0.00 0.03 0.01 54 1 0.04 -0.04 -0.04 -0.02 -0.01 -0.01 0.00 -0.01 0.00 55 1 -0.14 -0.03 0.02 0.06 -0.05 -0.01 0.00 -0.01 0.00 56 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 58 1 -0.08 -0.08 0.06 0.04 0.04 -0.03 0.00 0.00 0.00 59 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.15 0.08 0.05 0.00 0.00 0.00 -0.01 0.01 0.00 61 8 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.16 0.28 0.13 -0.02 -0.02 -0.01 0.01 0.02 0.01 63 6 0.00 -0.01 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 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 68 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 69 1 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 160 161 162 A A A Frequencies -- 1465.4033 1475.2589 1491.2565 Red. masses -- 1.4931 1.4351 1.2193 Frc consts -- 1.8891 1.8403 1.5976 IR Inten -- 2.2398 23.4009 15.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.01 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 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 -0.02 0.01 24 6 0.01 0.03 0.01 -0.03 -0.03 -0.02 0.00 0.00 0.00 25 6 -0.07 0.00 0.02 0.10 0.00 -0.02 0.00 0.00 0.00 26 6 0.02 0.02 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 27 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 1 -0.02 0.02 -0.02 0.02 -0.03 0.02 -0.01 0.00 -0.02 29 1 0.20 -0.03 -0.19 -0.26 0.03 0.23 0.00 -0.01 -0.01 30 1 -0.09 -0.06 0.07 0.11 0.06 -0.07 -0.01 0.00 0.00 31 1 -0.01 0.04 -0.01 0.01 -0.06 0.01 -0.01 -0.01 0.01 32 1 -0.16 -0.23 -0.14 0.26 0.30 0.22 0.02 0.01 0.01 33 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 8 0.01 0.00 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 35 8 0.02 -0.01 0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 36 1 0.09 0.04 -0.28 -0.15 -0.06 0.45 0.00 0.00 0.00 37 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 38 1 0.03 0.05 -0.05 -0.04 -0.06 0.06 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 -0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.02 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.09 0.02 43 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.37 0.41 -0.37 44 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.10 0.53 0.01 45 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 -0.11 46 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.03 -0.08 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 48 6 -0.07 0.04 -0.09 -0.04 0.03 -0.04 0.00 0.00 0.00 49 6 0.06 0.02 0.07 0.07 -0.06 0.04 0.00 0.00 0.00 50 6 0.00 -0.02 -0.01 0.01 0.02 -0.03 0.00 0.00 0.00 51 1 0.02 0.02 0.02 0.01 -0.06 -0.02 0.00 0.00 0.00 52 1 0.37 -0.19 0.23 0.17 -0.11 0.09 0.00 0.00 0.00 53 1 -0.16 -0.08 -0.24 -0.18 0.30 -0.06 0.00 0.00 0.00 54 1 -0.13 0.14 0.04 -0.16 0.02 0.03 0.00 0.00 0.00 55 1 -0.14 0.44 0.01 -0.07 0.24 0.00 0.00 0.00 0.00 56 8 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 57 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 58 1 -0.10 -0.10 0.09 -0.07 -0.07 0.06 0.00 0.00 0.00 59 8 -0.01 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 60 1 0.23 -0.12 -0.07 0.08 -0.04 -0.02 0.00 0.00 0.00 61 8 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 62 1 0.03 0.04 0.02 0.13 0.23 0.10 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 68 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 69 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 164 165 A A A Frequencies -- 1506.1104 1507.2943 1513.4019 Red. masses -- 1.2087 1.2475 1.0479 Frc consts -- 1.6154 1.6698 1.4140 IR Inten -- 7.1518 11.4408 6.6365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 7 1 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.01 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.01 -0.08 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.04 -0.04 0.03 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.07 -0.05 -0.03 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.25 0.54 0.08 0.00 -0.02 -0.02 21 1 0.00 0.00 0.00 0.61 0.13 0.12 -0.02 0.00 -0.01 22 1 0.00 0.00 0.00 0.32 0.29 0.19 0.01 -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 0.00 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 0.01 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 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 0.01 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 0.04 0.00 -0.04 43 1 0.02 0.00 -0.03 -0.01 0.00 0.02 -0.51 0.02 0.52 44 1 0.05 0.02 0.01 -0.01 -0.02 0.00 -0.13 -0.43 -0.06 45 1 0.00 -0.03 0.03 0.00 0.01 0.00 0.08 0.46 0.19 46 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.03 0.02 -0.03 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 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 -0.04 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 64 8 -0.01 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.07 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.44 0.21 -0.29 0.00 0.00 0.00 0.05 0.01 0.00 68 1 0.45 -0.06 -0.29 0.00 0.00 0.00 -0.01 -0.01 0.00 69 1 0.22 -0.11 -0.55 0.00 0.00 0.00 0.02 -0.04 -0.02 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 167 168 A A A Frequencies -- 1516.6073 1519.4435 1522.7645 Red. masses -- 1.0670 1.0483 1.0505 Frc consts -- 1.4459 1.4260 1.4352 IR Inten -- 41.1485 9.6024 24.0046 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 -0.01 0.00 0.00 0.00 7 1 0.01 0.00 0.02 0.00 0.01 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.03 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.33 0.21 0.59 0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.27 -0.08 0.29 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.52 0.03 -0.24 0.01 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 -0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.00 0.00 0.00 43 1 -0.02 0.00 0.01 -0.13 0.16 -0.18 0.03 0.00 -0.03 44 1 0.01 -0.01 0.00 0.69 0.00 0.08 0.03 0.02 0.01 45 1 0.00 0.01 0.02 0.12 -0.04 0.65 0.00 -0.03 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 0.00 0.00 0.00 -0.04 0.02 -0.05 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 -0.01 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 -0.03 67 1 0.00 0.00 0.00 -0.04 -0.02 0.03 0.54 -0.07 0.30 68 1 0.00 0.00 0.00 0.00 0.03 0.02 -0.37 0.10 0.25 69 1 0.00 0.00 0.00 -0.02 0.04 0.01 0.21 -0.58 -0.02 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 169 170 171 A A A Frequencies -- 1524.7971 1532.6082 1720.7974 Red. masses -- 1.0511 1.0491 8.5192 Frc consts -- 1.4398 1.4519 14.8631 IR Inten -- 25.0679 9.9737 35.8444 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 -0.18 0.42 -0.37 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.17 -0.36 0.39 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.02 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.08 -0.18 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.08 -0.07 -0.49 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.14 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.03 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.04 0.08 17 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 6 0.02 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.19 -0.27 0.07 0.00 0.00 0.00 -0.01 -0.01 0.00 21 1 0.11 0.30 -0.57 0.00 0.00 0.00 -0.04 -0.02 0.02 22 1 -0.22 0.64 0.05 0.00 0.00 0.00 -0.02 -0.04 -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 -0.01 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 0.01 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 0.01 -0.02 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.04 0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.02 0.05 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 0.01 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.03 0.05 0.03 0.00 0.00 0.00 67 1 0.00 0.00 0.00 -0.06 0.22 -0.43 0.00 0.00 0.00 68 1 0.00 0.00 0.00 -0.33 -0.54 -0.34 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.02 -0.33 0.35 0.00 0.00 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 1772.8364 1800.9900 1819.9137 Red. masses -- 12.3117 11.5916 11.9094 Frc consts -- 22.7984 22.1522 23.2403 IR Inten -- 355.1864 272.4174 297.9482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 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 0.01 0.00 0.00 0.00 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.00 0.00 0.00 7 1 0.01 0.00 0.02 0.00 0.03 0.03 0.00 0.00 0.00 8 1 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.00 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 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 -0.02 0.04 -0.04 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.59 0.53 0.14 0.04 0.04 0.01 0.04 0.04 0.01 17 8 -0.05 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.37 -0.32 -0.11 -0.03 -0.02 -0.01 -0.03 -0.02 -0.01 19 6 -0.03 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.10 0.14 -0.02 0.01 0.01 0.00 0.01 0.01 0.00 21 1 0.16 0.04 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 22 1 0.04 0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.00 0.00 -0.05 0.02 -0.04 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.00 -0.01 0.05 -0.02 0.06 -0.01 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 30 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.01 -0.03 0.03 0.00 0.00 0.00 32 1 0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.01 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 0.01 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 0.01 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 0.00 0.01 0.01 0.00 0.00 0.00 0.00 39 6 -0.05 0.00 -0.04 0.56 0.03 0.54 0.01 0.00 0.01 40 8 0.00 0.00 0.00 -0.04 -0.02 -0.04 0.00 0.00 0.00 41 8 0.03 0.00 0.03 -0.35 -0.03 -0.35 -0.01 0.00 -0.01 42 6 0.00 0.00 0.00 0.02 -0.03 0.02 0.00 0.00 0.00 43 1 0.01 -0.01 0.02 -0.12 0.16 -0.14 -0.02 0.00 0.01 44 1 0.00 -0.02 0.00 0.00 0.16 0.04 -0.01 0.00 0.00 45 1 0.00 -0.01 0.00 0.03 0.15 -0.01 0.00 0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 -0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 51 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.14 -0.21 0.03 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 55 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 63 6 0.04 -0.01 -0.04 0.01 0.00 -0.02 -0.54 0.11 0.57 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.02 65 8 -0.02 0.00 0.03 -0.01 0.00 0.01 0.34 -0.06 -0.37 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 67 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.08 -0.05 0.06 68 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 -0.01 69 1 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.05 0.03 0.11 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 3008.5881 3036.8825 3037.9042 Red. masses -- 1.0847 1.0834 1.0829 Frc consts -- 5.7849 5.8871 5.8885 IR Inten -- 55.8627 18.5979 4.8215 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 -0.06 -0.03 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.02 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 0.01 0.01 0.00 0.73 0.36 -0.18 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.39 -0.26 0.26 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -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 -0.02 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.05 0.01 -0.07 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.02 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 -0.01 -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 -0.58 -0.10 0.80 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 -0.01 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 0.00 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 -0.01 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 49 6 0.00 0.00 0.00 -0.06 -0.03 0.05 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 -0.05 -0.02 0.04 0.00 0.00 0.00 52 1 0.00 0.00 0.00 -0.07 -0.05 0.06 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.71 0.34 -0.59 -0.01 -0.01 0.01 54 1 0.00 0.00 0.01 0.02 0.00 0.05 0.00 0.00 0.00 55 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 178 179 180 A A A Frequencies -- 3053.4444 3053.8231 3069.7180 Red. masses -- 1.0839 1.0871 1.0331 Frc consts -- 5.9542 5.9732 5.7358 IR Inten -- 44.2257 49.0269 15.7945 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 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.47 0.23 -0.11 -0.05 -0.03 0.01 0.00 0.00 0.00 7 1 0.60 0.41 -0.40 -0.07 -0.05 0.05 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.02 -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 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 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 0.01 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 -0.01 0.00 0.01 47 6 0.00 0.00 -0.01 -0.02 0.00 -0.08 0.00 0.00 0.00 48 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.10 0.04 -0.08 52 1 0.01 0.01 -0.01 0.09 0.05 -0.08 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.02 0.01 -0.02 0.01 0.01 -0.01 54 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 55 1 0.02 0.00 0.11 0.16 0.04 0.97 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 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.03 67 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.06 0.63 0.28 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.24 0.24 69 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.53 -0.21 -0.21 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 181 182 183 A A A Frequencies -- 3074.5679 3085.7301 3086.8945 Red. masses -- 1.0827 1.0867 1.0310 Frc consts -- 6.0302 6.0963 5.7886 IR Inten -- 10.1497 12.8598 15.8925 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 -0.04 -0.02 -0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.34 0.41 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.47 0.23 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.07 -0.39 23 6 0.05 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.03 -0.06 0.05 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 -0.62 0.28 0.73 0.02 -0.01 -0.03 0.00 0.00 0.00 29 1 -0.01 0.02 -0.02 -0.35 0.72 -0.59 0.00 -0.01 0.00 30 1 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 0.00 0.00 31 1 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.00 -0.01 0.04 0.00 -0.06 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 45 1 0.01 0.00 0.00 -0.01 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 -0.02 -0.01 0.01 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 184 185 186 A A A Frequencies -- 3090.1691 3094.9611 3099.2278 Red. masses -- 1.0297 1.0865 1.0821 Frc consts -- 5.7932 6.1319 6.1238 IR Inten -- 13.8961 15.0978 14.8799 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 -0.01 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 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.01 -0.01 -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 0.00 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 -0.23 -0.35 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.08 -0.01 0.54 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.68 -0.01 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.06 -0.02 0.04 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 -0.05 -0.04 0.05 -0.01 -0.01 0.01 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 0.00 0.00 0.00 -0.01 0.00 -0.01 51 1 0.00 0.00 0.00 -0.12 -0.05 0.09 0.74 0.28 -0.55 52 1 0.00 0.00 0.00 0.65 0.42 -0.58 0.10 0.07 -0.09 53 1 0.00 0.00 0.00 0.06 0.03 -0.06 0.05 0.03 -0.04 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.15 55 1 0.00 0.00 0.00 -0.02 -0.01 -0.14 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 67 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.07 -0.03 68 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 0.05 -0.06 69 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.07 0.02 0.03 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 187 188 189 A A A Frequencies -- 3117.2429 3119.3154 3144.5919 Red. masses -- 1.0856 1.0879 1.0880 Frc consts -- 6.2150 6.2367 6.3386 IR Inten -- 12.3612 5.6920 3.8596 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 -0.06 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.73 0.17 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 -0.06 -0.06 0.00 0.01 0.01 27 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.01 0.04 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 29 1 0.00 0.00 0.00 -0.02 0.03 -0.03 0.00 0.00 0.00 30 1 0.00 -0.02 -0.02 -0.04 0.64 0.73 0.01 -0.10 -0.11 31 1 0.00 0.00 0.00 -0.11 -0.05 -0.16 -0.36 -0.13 -0.50 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 -0.02 -0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.11 -0.05 0.08 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.05 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.31 -0.04 0.93 0.01 0.00 0.03 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.05 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 190 191 192 A A A Frequencies -- 3150.3259 3150.5966 3174.4898 Red. masses -- 1.1088 1.0891 1.1071 Frc consts -- 6.4834 6.3695 6.5733 IR Inten -- 16.3336 5.2566 10.9736 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 -0.05 -0.01 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 0.02 0.01 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 0.00 0.00 0.63 0.15 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 0.05 -0.08 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.44 0.30 -0.38 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.60 0.32 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.02 -0.20 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.04 -0.01 -0.05 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.02 0.01 0.02 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 0.09 0.10 0.00 0.00 0.00 31 1 0.01 0.00 0.01 0.42 0.16 0.59 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 -0.02 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 0.01 -0.01 0.00 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 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.04 0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.07 -0.62 -0.27 0.00 0.01 0.01 0.00 0.00 0.00 68 1 0.04 -0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.64 -0.23 -0.25 0.01 0.00 0.00 0.00 0.00 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 193 194 195 A A A Frequencies -- 3175.0895 3185.4555 3203.1050 Red. masses -- 1.1073 1.1042 1.1078 Frc consts -- 6.5767 6.6014 6.6965 IR Inten -- 10.6140 9.3446 6.8104 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 0.03 -0.01 -0.09 20 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.12 -0.09 0.08 21 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.14 0.37 0.17 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 -0.15 0.81 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 0.07 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.11 -0.18 -0.12 0.00 0.00 0.00 0.00 -0.01 0.00 44 1 -0.08 0.00 0.68 0.00 0.00 -0.01 0.00 0.00 -0.01 45 1 -0.66 0.00 0.14 0.01 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 -0.03 -0.01 0.02 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 0.01 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.05 -0.06 0.05 0.00 0.00 0.00 67 1 0.00 0.00 0.00 -0.01 0.18 0.09 0.00 0.00 0.00 68 1 -0.01 0.01 -0.01 -0.35 0.60 -0.61 0.00 0.00 0.00 69 1 0.00 0.00 0.00 -0.27 -0.12 -0.10 0.00 0.00 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 196 197 198 A A A Frequencies -- 3204.1590 3206.4265 3583.7859 Red. masses -- 1.1093 1.0915 1.0667 Frc consts -- 6.7103 6.6118 8.0716 IR Inten -- 4.7975 1.1106 492.5430 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 0.01 -0.08 -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 0.01 -0.01 0.00 0.00 0.00 8 1 0.00 -0.02 -0.01 -0.10 0.90 0.41 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 0.01 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 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.01 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.95 -0.23 0.22 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 -0.04 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.42 0.64 0.38 0.01 0.01 0.01 0.00 0.00 0.00 44 1 -0.08 -0.01 0.47 0.00 0.00 0.01 0.00 0.00 0.00 45 1 0.18 -0.01 -0.06 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 0.01 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 199 200 201 A A A Frequencies -- 3671.2365 3688.2986 3718.3841 Red. masses -- 1.0672 1.0649 1.0656 Frc consts -- 8.4746 8.5355 8.6804 IR Inten -- 154.3805 59.2630 35.8861 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 0.02 0.01 -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 0.00 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 -0.04 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.63 0.68 -0.36 0.00 0.00 0.00 -0.01 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 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 0.01 0.01 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 0.01 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.04 38 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.30 0.68 0.67 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 0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.04 -0.04 -0.01 0.00 0.00 0.00 58 1 0.00 0.00 0.00 -0.68 0.72 0.12 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 -0.01 0.01 -0.03 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.02 -0.02 0.01 -0.01 0.01 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 202 203 204 A A A Frequencies -- 3722.6800 3727.1646 3749.6568 Red. masses -- 1.0656 1.0662 1.0668 Frc consts -- 8.7009 8.7270 8.8376 IR Inten -- 75.4753 22.1450 58.4338 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 0.01 0.01 -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 0.00 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 -0.01 -0.01 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.05 -0.03 0.02 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.79 0.45 -0.41 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 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.06 60 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.19 -0.37 0.91 61 8 -0.05 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.77 -0.61 0.18 0.00 0.00 0.00 0.01 -0.01 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 8 and mass 15.99491 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 8 and mass 15.99491 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 6 and mass 12.00000 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Atom 54 has atomic number 1 and mass 1.00783 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 8 and mass 15.99491 Atom 57 has atomic number 8 and mass 15.99491 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 8 and mass 15.99491 Atom 60 has atomic number 1 and mass 1.00783 Atom 61 has atomic number 8 and mass 15.99491 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 6 and mass 12.00000 Atom 64 has atomic number 8 and mass 15.99491 Atom 65 has atomic number 8 and mass 15.99491 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 1 and mass 1.00783 Atom 68 has atomic number 1 and mass 1.00783 Atom 69 has atomic number 1 and mass 1.00783 Atom 70 has atomic number 19 and mass 38.96371 Molecular mass: 609.10692 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99964 0.00499 -0.02625 Y 0.02337 -0.63948 0.76845 Z 0.01295 0.76879 0.63937 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00678 0.00278 0.00269 Rotational constants (GHZ): 0.14120 0.05784 0.05599 Zero-point vibrational energy 1438233.7 (Joules/Mol) 343.74610 (Kcal/Mol) Warning -- explicit consideration of 70 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.17 33.14 40.70 45.75 52.44 (Kelvin) 57.19 71.75 81.64 86.12 101.21 106.79 118.46 136.15 141.75 149.46 157.63 160.79 168.69 184.26 188.81 196.98 199.73 208.51 217.00 222.18 229.40 243.28 264.18 270.76 288.17 298.91 313.38 320.78 330.02 337.82 363.59 376.68 387.73 406.47 414.73 434.67 445.63 452.43 472.01 477.89 490.42 498.84 504.93 544.20 549.98 563.21 579.83 586.67 601.46 620.29 640.02 667.81 685.14 688.31 698.79 720.34 733.57 754.87 786.61 799.11 830.73 844.66 848.43 866.48 888.73 942.00 960.15 980.09 998.88 1005.35 1031.47 1063.66 1070.45 1101.76 1129.24 1149.20 1174.81 1191.91 1228.28 1237.86 1244.20 1276.52 1281.70 1298.69 1317.53 1338.48 1340.87 1350.45 1410.22 1420.09 1459.57 1464.58 1492.70 1502.56 1507.00 1512.15 1516.06 1551.74 1558.16 1563.62 1573.16 1580.18 1588.27 1601.60 1604.89 1615.10 1633.02 1636.27 1652.89 1653.50 1665.67 1677.98 1686.41 1696.53 1697.30 1705.14 1728.50 1738.84 1748.75 1768.98 1776.47 1780.01 1809.30 1832.03 1838.15 1842.53 1861.09 1865.13 1883.07 1885.21 1898.33 1924.36 1926.02 1935.97 1938.79 1946.96 1958.38 1977.31 1985.22 1991.13 1992.68 1993.64 2002.54 2011.29 2012.28 2022.18 2049.95 2056.19 2058.86 2062.00 2066.28 2074.03 2082.17 2085.96 2108.39 2122.57 2145.58 2166.95 2168.66 2177.45 2182.06 2186.14 2190.92 2193.84 2205.08 2475.84 2550.71 2591.22 2618.45 4328.68 4369.39 4370.86 4393.22 4393.76 4416.63 4423.61 4439.67 4441.35 4446.06 4452.95 4459.09 4485.01 4487.99 4524.36 4532.61 4533.00 4567.38 4568.24 4583.15 4608.55 4610.06 4613.33 5156.26 5282.08 5306.63 5349.92 5356.10 5362.55 5394.91 Zero-point correction= 0.547794 (Hartree/Particle) Thermal correction to Energy= 0.588906 Thermal correction to Enthalpy= 0.589850 Thermal correction to Gibbs Free Energy= 0.472159 Sum of electronic and zero-point Energies= -2771.449995 Sum of electronic and thermal Energies= -2771.408884 Sum of electronic and thermal Enthalpies= -2771.407939 Sum of electronic and thermal Free Energies= -2771.525630 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 369.544 151.596 247.701 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.104 Rotational 0.889 2.981 37.795 Vibrational 367.767 145.634 164.803 Vibration 1 0.593 1.987 7.548 Vibration 2 0.593 1.985 6.354 Vibration 3 0.593 1.984 5.946 Vibration 4 0.594 1.983 5.714 Vibration 5 0.594 1.982 5.443 Vibration 6 0.594 1.981 5.271 Vibration 7 0.595 1.978 4.823 Vibration 8 0.596 1.975 4.567 Vibration 9 0.597 1.973 4.462 Vibration 10 0.598 1.968 4.144 Vibration 11 0.599 1.966 4.038 Vibration 12 0.600 1.961 3.834 Vibration 13 0.603 1.953 3.562 Vibration 14 0.604 1.950 3.483 Vibration 15 0.605 1.946 3.380 Vibration 16 0.606 1.942 3.277 Vibration 17 0.607 1.940 3.238 Vibration 18 0.608 1.935 3.145 Vibration 19 0.611 1.925 2.975 Vibration 20 0.612 1.922 2.928 Vibration 21 0.614 1.916 2.847 Vibration 22 0.614 1.915 2.820 Vibration 23 0.616 1.908 2.738 Vibration 24 0.618 1.902 2.662 Vibration 25 0.620 1.898 2.617 Vibration 26 0.621 1.892 2.556 Vibration 27 0.625 1.881 2.446 Vibration 28 0.631 1.862 2.291 Vibration 29 0.633 1.856 2.246 Vibration 30 0.638 1.839 2.130 Vibration 31 0.641 1.829 2.063 Vibration 32 0.646 1.814 1.977 Vibration 33 0.649 1.806 1.935 Vibration 34 0.652 1.796 1.884 Vibration 35 0.655 1.788 1.842 Vibration 36 0.664 1.758 1.712 Vibration 37 0.669 1.743 1.650 Vibration 38 0.674 1.729 1.599 Vibration 39 0.682 1.706 1.518 Vibration 40 0.685 1.696 1.484 Vibration 41 0.694 1.670 1.405 Vibration 42 0.699 1.655 1.364 Vibration 43 0.702 1.646 1.339 Vibration 44 0.711 1.619 1.270 Vibration 45 0.714 1.611 1.250 Vibration 46 0.720 1.594 1.208 Vibration 47 0.725 1.582 1.181 Vibration 48 0.728 1.573 1.162 Vibration 49 0.749 1.517 1.046 Vibration 50 0.752 1.508 1.030 Vibration 51 0.759 1.488 0.995 Vibration 52 0.768 1.464 0.952 Vibration 53 0.772 1.453 0.935 Vibration 54 0.781 1.431 0.899 Vibration 55 0.792 1.402 0.855 Vibration 56 0.804 1.372 0.812 Vibration 57 0.822 1.330 0.754 Vibration 58 0.833 1.303 0.720 Vibration 59 0.835 1.298 0.714 Vibration 60 0.842 1.282 0.695 Vibration 61 0.856 1.249 0.656 Vibration 62 0.865 1.228 0.634 Vibration 63 0.880 1.195 0.599 Vibration 64 0.902 1.147 0.551 Vibration 65 0.911 1.128 0.533 Vibration 66 0.934 1.080 0.490 Vibration 67 0.944 1.059 0.472 Vibration 68 0.947 1.054 0.468 Vibration 69 0.961 1.027 0.446 Vibration 70 0.977 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.664024-217 -217.177816 -500.070402 Total V=0 0.615925D+35 34.789528 80.105848 Vib (Bot) 0.276877-233 -233.557714 -537.786510 Vib (Bot) 1 0.164098D+02 1.215102 2.797877 Vib (Bot) 2 0.899183D+01 0.953848 2.196316 Vib (Bot) 3 0.731991D+01 0.864506 1.990598 Vib (Bot) 4 0.651105D+01 0.813651 1.873501 Vib (Bot) 5 0.567798D+01 0.754194 1.736596 Vib (Bot) 6 0.520493D+01 0.716415 1.649606 Vib (Bot) 7 0.414527D+01 0.617553 1.421968 Vib (Bot) 8 0.364080D+01 0.561196 1.292202 Vib (Bot) 9 0.344987D+01 0.537802 1.238335 Vib (Bot) 10 0.293171D+01 0.467122 1.075588 Vib (Bot) 11 0.277714D+01 0.443597 1.021421 Vib (Bot) 12 0.250030D+01 0.397993 0.916413 Vib (Bot) 13 0.217095D+01 0.336650 0.775166 Vib (Bot) 14 0.208371D+01 0.318838 0.734151 Vib (Bot) 15 0.197409D+01 0.295367 0.680107 Vib (Bot) 16 0.186957D+01 0.271742 0.625708 Vib (Bot) 17 0.183199D+01 0.262923 0.605403 Vib (Bot) 18 0.174413D+01 0.241579 0.556257 Vib (Bot) 19 0.159264D+01 0.202118 0.465393 Vib (Bot) 20 0.155300D+01 0.191171 0.440187 Vib (Bot) 21 0.148641D+01 0.172138 0.396362 Vib (Bot) 22 0.146520D+01 0.165896 0.381990 Vib (Bot) 23 0.140116D+01 0.146489 0.337303 Vib (Bot) 24 0.134407D+01 0.128423 0.295705 Vib (Bot) 25 0.131141D+01 0.117737 0.271099 Vib 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0.027635 0.063631 Vib (V=0) 67 0.106251D+01 0.026334 0.060637 Vib (V=0) 68 0.106168D+01 0.025994 0.059853 Vib (V=0) 69 0.105785D+01 0.024423 0.056235 Vib (V=0) 70 0.105346D+01 0.022620 0.052084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.590875D+09 8.771496 20.197115 Rotational 0.405884D+08 7.608402 17.518993 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004413 0.000003232 0.000002649 2 6 0.000008001 -0.000003263 -0.000013099 3 6 -0.000000204 -0.000005120 -0.000000635 4 6 0.000003139 -0.000001304 -0.000003520 5 6 -0.000001133 -0.000000473 0.000000794 6 1 0.000001039 0.000001211 -0.000004669 7 1 -0.000000783 -0.000002585 0.000001621 8 1 -0.000001739 -0.000001673 -0.000002501 9 1 0.000002667 0.000000385 0.000000218 10 8 -0.000005574 -0.000004325 0.000004344 11 8 -0.000003971 0.000002279 -0.000003531 12 8 -0.000002190 0.000002291 0.000000563 13 1 0.000004402 0.000000646 -0.000003778 14 8 0.000000671 -0.000000467 -0.000002681 15 1 -0.000000704 -0.000000182 -0.000000975 16 6 -0.000004747 -0.000005216 -0.000005158 17 8 0.000000113 0.000007051 0.000000069 18 8 -0.000002183 -0.000004340 0.000004604 19 6 -0.000003675 -0.000012399 -0.000006363 20 1 -0.000001788 -0.000000173 -0.000001397 21 1 -0.000002110 -0.000000618 -0.000004284 22 1 -0.000000093 -0.000003709 -0.000003032 23 6 0.000005030 0.000003646 -0.000001713 24 6 -0.000009594 -0.000006097 -0.000001150 25 6 0.000008822 0.000006831 -0.000006695 26 6 -0.000000991 -0.000001672 -0.000007941 27 6 -0.000006391 -0.000003627 0.000001389 28 1 0.000001408 0.000002598 0.000001207 29 1 0.000000567 0.000000843 -0.000000759 30 1 0.000000985 0.000001331 -0.000000086 31 1 0.000001924 0.000002810 -0.000002041 32 1 0.000000354 -0.000000366 -0.000002231 33 8 -0.000000947 0.000002776 -0.000001882 34 8 0.000006180 0.000003087 0.000006225 35 8 -0.000006639 -0.000003531 0.000003368 36 1 0.000002528 0.000001731 0.000001142 37 8 -0.000002282 0.000004349 -0.000004028 38 1 -0.000001379 -0.000000844 0.000000138 39 6 0.000009098 -0.000008296 -0.000009491 40 8 -0.000002229 0.000006435 -0.000005744 41 8 -0.000000700 0.000004590 0.000008012 42 6 0.000002144 -0.000006680 -0.000001595 43 1 -0.000000261 0.000000744 0.000004454 44 1 0.000000623 0.000005201 0.000001736 45 1 0.000000707 0.000000818 0.000001477 46 6 0.000001554 -0.000006004 -0.000002934 47 6 0.000003306 -0.000005881 0.000004227 48 6 0.000001061 -0.000001059 -0.000001748 49 6 0.000003592 -0.000001525 0.000003348 50 6 0.000000416 0.000005246 0.000003303 51 1 -0.000003210 -0.000004326 0.000007308 52 1 -0.000000263 0.000000491 0.000000494 53 1 -0.000000033 0.000000287 0.000002765 54 1 0.000002301 0.000001449 0.000000896 55 1 -0.000002509 -0.000001795 0.000002338 56 8 0.000000973 0.000007081 0.000004402 57 8 -0.000005640 0.000000057 0.000001716 58 1 -0.000000531 0.000000493 0.000004410 59 8 -0.000000956 0.000003488 0.000002877 60 1 -0.000001494 -0.000001946 0.000001519 61 8 -0.000000769 0.000003924 0.000000382 62 1 0.000000882 -0.000000065 -0.000000594 63 6 -0.000002061 -0.000005639 0.000017328 64 8 -0.000011530 0.000005041 -0.000000067 65 8 -0.000000039 -0.000003455 -0.000001492 66 6 0.000007804 0.000002229 -0.000003446 67 1 -0.000002198 0.000001217 0.000003908 68 1 0.000003185 0.000005379 0.000005241 69 1 -0.000001705 0.000003223 -0.000000826 70 19 0.000005356 0.000004166 0.000001616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017328 RMS 0.000004031 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Fri Oct 17 04:15:57 2014, MaxMem= 1048576000 cpu: 2.9 (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 0.000026167 RMS 0.000003193 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 --- 0.00031 0.00071 0.00117 0.00152 0.00213 Eigenvalues --- 0.00243 0.00315 0.00346 0.00375 0.00384 Eigenvalues --- 0.00396 0.00417 0.00457 0.00477 0.00516 Eigenvalues --- 0.00686 0.00698 0.00765 0.00893 0.00945 Eigenvalues --- 0.01032 0.01045 0.01181 0.01249 0.01279 Eigenvalues --- 0.01310 0.01338 0.01442 0.01691 0.01739 Eigenvalues --- 0.01845 0.01987 0.02227 0.02554 0.02647 Eigenvalues --- 0.02798 0.02801 0.03263 0.03347 0.03640 Eigenvalues --- 0.03813 0.03840 0.03913 0.04131 0.04293 Eigenvalues --- 0.04593 0.04609 0.04646 0.04740 0.04955 Eigenvalues --- 0.04989 0.05067 0.05258 0.05376 0.05383 Eigenvalues --- 0.05539 0.05618 0.05672 0.05975 0.06062 Eigenvalues --- 0.06161 0.06271 0.06399 0.06434 0.06514 Eigenvalues --- 0.06627 0.06786 0.06868 0.07122 0.07195 Eigenvalues --- 0.07243 0.07285 0.07458 0.07595 0.08038 Eigenvalues --- 0.08210 0.08282 0.08717 0.08759 0.08853 Eigenvalues --- 0.08897 0.09070 0.09098 0.09326 0.09506 Eigenvalues --- 0.09717 0.10166 0.10543 0.10678 0.10937 Eigenvalues --- 0.11227 0.11362 0.12079 0.12660 0.13070 Eigenvalues --- 0.13193 0.13468 0.13967 0.14158 0.14577 Eigenvalues --- 0.15395 0.15727 0.16074 0.16440 0.16706 Eigenvalues --- 0.17017 0.17330 0.17453 0.17643 0.17789 Eigenvalues --- 0.18575 0.18673 0.18777 0.18955 0.18972 Eigenvalues --- 0.19101 0.19270 0.19536 0.19632 0.19835 Eigenvalues --- 0.19846 0.20181 0.20415 0.20625 0.20769 Eigenvalues --- 0.21518 0.22019 0.22483 0.22538 0.22956 Eigenvalues --- 0.23353 0.23467 0.23971 0.24499 0.24692 Eigenvalues --- 0.25409 0.26122 0.26609 0.26836 0.27157 Eigenvalues --- 0.27966 0.28300 0.28492 0.28835 0.29559 Eigenvalues --- 0.30081 0.30706 0.31165 0.31467 0.31958 Eigenvalues --- 0.32303 0.32424 0.32447 0.32702 0.32904 Eigenvalues --- 0.33393 0.33468 0.33587 0.33753 0.33765 Eigenvalues --- 0.34115 0.34203 0.34262 0.34682 0.34687 Eigenvalues --- 0.34713 0.34904 0.34973 0.35260 0.35280 Eigenvalues --- 0.35542 0.35599 0.35749 0.35874 0.36157 Eigenvalues --- 0.36340 0.36344 0.36590 0.36684 0.37142 Eigenvalues --- 0.37640 0.38190 0.38262 0.39285 0.40134 Eigenvalues --- 0.40473 0.40855 0.40997 0.46637 0.48222 Eigenvalues --- 0.48405 0.49372 0.49437 0.49931 0.50017 Eigenvalues --- 0.50062 0.50568 0.52588 0.56721 0.62710 Eigenvalues --- 0.74223 0.83973 0.85695 1.69972 Angle between quadratic step and forces= 78.55 degrees. Linear search not attempted -- first point. 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2.05311 R15 2.72325 0.00000 0.00000 -0.00001 -0.00001 2.72324 R16 1.84256 0.00000 0.00000 0.00001 0.00001 1.84258 R17 1.83575 0.00000 0.00000 0.00000 0.00000 1.83575 R18 2.50263 0.00000 0.00000 0.00000 0.00000 2.50263 R19 2.31037 0.00000 0.00000 0.00000 0.00000 2.31037 R20 2.73590 0.00001 0.00000 0.00004 0.00004 2.73594 R21 2.06519 0.00000 0.00000 0.00001 0.00001 2.06520 R22 2.06176 0.00000 0.00000 -0.00001 -0.00001 2.06175 R23 2.05803 0.00000 0.00000 -0.00001 -0.00001 2.05802 R24 2.89380 0.00001 0.00000 0.00000 0.00000 2.89381 R25 2.07335 0.00000 0.00000 0.00000 0.00000 2.07335 R26 2.70814 0.00000 0.00000 0.00004 0.00004 2.70818 R27 2.88525 0.00000 0.00000 -0.00002 -0.00002 2.88524 R28 2.89356 0.00000 0.00000 0.00000 0.00000 2.89356 R29 2.07956 0.00000 0.00000 -0.00001 -0.00001 2.07955 R30 2.71905 0.00000 0.00000 0.00001 0.00001 2.71906 R31 2.64395 0.00001 0.00000 0.00004 0.00004 2.64399 R32 2.92701 0.00000 0.00000 0.00001 0.00001 2.92702 R33 2.07062 0.00000 0.00000 0.00001 0.00001 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WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 10 hours 31 minutes 36.5 seconds. File lengths (MBytes): RWF= 3498 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 17 04:15:57 2014.