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_input0081-185347/Gau-62840.inp -scrdir=/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0081-185347/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 62841. 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 22-Oct-2014 ****************************************** %rwf=B3LYP_631g2_Opt_S0_NoSymm_input0081-185346.rwf,1024GB %Mem=8000MB %NprocShared=8 Will use up to 8 processors via shared memory. --------------------------------- #P B3LYP/6-31G* # Opt Freq NoSymm --------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Wed Oct 22 21:58:57 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) ------------------------------------------------------ input0081.dat, no previous checkpoint file, 21/10/2014 ------------------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 6 -4.32282 0.52357 0.9414 6 -3.0711 -1.43408 0.33132 6 -4.22858 -1.79854 -0.64775 6 -5.60128 -1.32017 -0.0848 6 -5.47437 0.09585 0.40635 1 -4.23015 -2.90605 -0.78894 1 -6.38214 -1.39301 -0.87891 1 -6.34022 0.75929 0.29739 1 -2.88441 -2.2597 1.05851 8 -3.22515 -0.29008 1.15875 8 -1.83027 -0.99507 -0.16983 8 -4.02143 -1.34592 -1.95968 1 -4.18871 -0.40889 -1.98531 8 -6.105 -2.19225 0.89204 1 -5.54453 -2.13796 1.6565 6 -4.0676 1.93632 1.3689 8 -3.69815 2.31732 2.62789 8 -4.11258 2.91806 0.65782 6 -3.54626 1.35022 3.64265 1 -3.54042 1.95155 4.55613 1 -4.37033 0.62901 3.66857 1 -2.59143 0.82222 3.53111 6 -0.36946 -0.45104 -1.97731 6 1.0251 -1.12644 -0.14295 6 0.94956 -2.58374 -0.67455 6 -0.5029 -2.83883 -1.21131 6 -1.3244 -1.52524 -1.39267 1 0.06547 -0.84072 -2.93136 1 1.19298 -3.27786 0.16723 1 -0.4425 -3.32233 -2.22031 1 -2.19513 -1.69596 -2.09456 1 0.37119 -1.04045 0.76452 8 0.73125 -0.14734 -1.1184 8 2.19777 -0.59838 0.39627 8 1.80689 -2.83084 -1.76397 1 2.67566 -2.98856 -1.40816 8 -1.21254 -3.67909 -0.33136 1 -0.89961 -4.56015 -0.48723 6 -1.06524 0.88834 -2.27577 8 -0.19793 1.87658 -2.62455 8 -2.25434 1.14215 -2.21534 6 -0.70109 3.17315 -2.89131 1 -1.34296 3.17839 -3.77869 1 -1.24872 3.59767 -2.04071 1 0.21807 3.73653 -3.07472 6 3.97608 0.97053 -0.05232 6 6.15554 0.18466 0.51887 6 5.86315 -1.1261 -0.28283 6 4.39052 -1.58127 -0.07217 6 3.37824 -0.43444 -0.3899 1 4.3977 1.40201 -0.9971 1 6.55533 -1.93139 0.05966 1 4.18198 -2.45888 -0.73565 1 3.14782 -0.45795 -1.48309 1 6.65448 -0.02496 1.49356 8 5.01054 0.89395 0.92221 8 6.80412 1.18189 -0.20308 1 7.62604 0.83751 -0.52811 8 6.19116 -1.04291 -1.64233 1 5.71506 -0.31252 -2.02143 8 4.21371 -2.15422 1.19553 1 4.30452 -1.46626 1.84493 6 2.9238 1.9652 0.45206 8 2.47009 2.16384 1.72214 8 2.31498 2.73425 -0.26877 6 2.98158 1.45756 2.82821 1 3.01379 0.3745 2.66383 1 3.97465 1.82772 3.1036 1 2.259 1.69823 3.61385 19 -0.76495 2.06808 0.83437 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 Wed Oct 22 21:58:58 2014, MaxMem= 1048576000 cpu: 3.6 (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) 1.3399 estimate D2E/DX2 ! ! R2 R(1,10) 1.3835 estimate D2E/DX2 ! ! R3 R(1,16) 1.4979 estimate D2E/DX2 ! ! R4 R(2,3) 1.5592 estimate D2E/DX2 ! ! R5 R(2,9) 1.1159 estimate D2E/DX2 ! ! R6 R(2,10) 1.4202 estimate D2E/DX2 ! ! R7 R(2,11) 1.4084 estimate D2E/DX2 ! ! R8 R(3,4) 1.5589 estimate D2E/DX2 ! ! R9 R(3,6) 1.1165 estimate D2E/DX2 ! ! R10 R(3,12) 1.4032 estimate D2E/DX2 ! ! R11 R(4,5) 1.5041 estimate D2E/DX2 ! ! R12 R(4,7) 1.1161 estimate D2E/DX2 ! ! R13 R(4,14) 1.403 estimate D2E/DX2 ! ! R14 R(5,8) 1.0962 estimate D2E/DX2 ! ! R15 R(11,27) 1.4256 estimate D2E/DX2 ! ! R16 R(12,13) 0.9522 estimate D2E/DX2 ! ! R17 R(14,15) 0.9495 estimate D2E/DX2 ! ! R18 R(16,17) 1.3663 estimate D2E/DX2 ! ! R19 R(16,18) 1.213 estimate D2E/DX2 ! ! R20 R(17,19) 1.41 estimate D2E/DX2 ! ! R21 R(19,20) 1.0937 estimate D2E/DX2 ! ! R22 R(19,21) 1.0954 estimate D2E/DX2 ! ! R23 R(19,22) 1.0968 estimate D2E/DX2 ! ! R24 R(23,27) 1.5516 estimate D2E/DX2 ! ! R25 R(23,28) 1.1186 estimate D2E/DX2 ! ! R26 R(23,33) 1.4288 estimate D2E/DX2 ! ! R27 R(23,39) 1.5385 estimate D2E/DX2 ! ! R28 R(24,25) 1.5531 estimate D2E/DX2 ! ! R29 R(24,32) 1.1218 estimate D2E/DX2 ! ! R30 R(24,33) 1.413 estimate D2E/DX2 ! ! R31 R(24,34) 1.3945 estimate D2E/DX2 ! ! R32 R(25,26) 1.5693 estimate D2E/DX2 ! ! R33 R(25,29) 1.1179 estimate D2E/DX2 ! ! R34 R(25,35) 1.4082 estimate D2E/DX2 ! ! R35 R(26,27) 1.5599 estimate D2E/DX2 ! ! R36 R(26,30) 1.1205 estimate D2E/DX2 ! ! R37 R(26,37) 1.4085 estimate D2E/DX2 ! ! R38 R(27,31) 1.1314 estimate D2E/DX2 ! ! R39 R(34,50) 1.4277 estimate D2E/DX2 ! ! R40 R(35,36) 0.952 estimate D2E/DX2 ! ! R41 R(37,38) 0.9479 estimate D2E/DX2 ! ! R42 R(39,40) 1.3603 estimate D2E/DX2 ! ! R43 R(39,41) 1.2174 estimate D2E/DX2 ! ! R44 R(39,70) 3.3399 estimate D2E/DX2 ! ! R45 R(40,42) 1.4161 estimate D2E/DX2 ! ! R46 R(42,43) 1.0952 estimate D2E/DX2 ! ! R47 R(42,44) 1.0971 estimate D2E/DX2 ! ! R48 R(42,45) 1.0936 estimate D2E/DX2 ! ! R49 R(46,50) 1.5637 estimate D2E/DX2 ! ! R50 R(46,51) 1.121 estimate D2E/DX2 ! ! R51 R(46,56) 1.4233 estimate D2E/DX2 ! ! R52 R(46,63) 1.5333 estimate D2E/DX2 ! ! R53 R(47,48) 1.5641 estimate D2E/DX2 ! ! R54 R(47,55) 1.1149 estimate D2E/DX2 ! ! R55 R(47,56) 1.406 estimate D2E/DX2 ! ! R56 R(47,57) 1.3915 estimate D2E/DX2 ! ! R57 R(48,49) 1.5557 estimate D2E/DX2 ! ! R58 R(48,52) 1.1158 estimate D2E/DX2 ! ! R59 R(48,59) 1.401 estimate D2E/DX2 ! ! R60 R(49,50) 1.5623 estimate D2E/DX2 ! ! R61 R(49,53) 1.1198 estimate D2E/DX2 ! ! R62 R(49,61) 1.4024 estimate D2E/DX2 ! ! R63 R(50,54) 1.1175 estimate D2E/DX2 ! ! R64 R(57,58) 0.9486 estimate D2E/DX2 ! ! R65 R(59,60) 0.9507 estimate D2E/DX2 ! ! R66 R(61,62) 0.9504 estimate D2E/DX2 ! ! R67 R(63,64) 1.3632 estimate D2E/DX2 ! ! R68 R(63,65) 1.2173 estimate D2E/DX2 ! ! R69 R(64,66) 1.4085 estimate D2E/DX2 ! ! R70 R(66,67) 1.0959 estimate D2E/DX2 ! ! R71 R(66,68) 1.095 estimate D2E/DX2 ! ! R72 R(66,69) 1.0942 estimate D2E/DX2 ! ! A1 A(5,1,10) 123.8393 estimate D2E/DX2 ! ! A2 A(5,1,16) 124.1574 estimate D2E/DX2 ! ! A3 A(10,1,16) 112.0028 estimate D2E/DX2 ! ! A4 A(3,2,9) 111.1268 estimate D2E/DX2 ! ! A5 A(3,2,10) 118.2674 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.2289 estimate D2E/DX2 ! ! A7 A(9,2,10) 103.5589 estimate D2E/DX2 ! ! A8 A(9,2,11) 108.3665 estimate D2E/DX2 ! ! A9 A(10,2,11) 92.9689 estimate D2E/DX2 ! ! A10 A(2,3,4) 110.8057 estimate D2E/DX2 ! ! A11 A(2,3,6) 108.1995 estimate D2E/DX2 ! ! A12 A(2,3,12) 113.7093 estimate D2E/DX2 ! ! A13 A(4,3,6) 110.4162 estimate D2E/DX2 ! ! A14 A(4,3,12) 111.6323 estimate D2E/DX2 ! ! A15 A(6,3,12) 101.6509 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.4215 estimate D2E/DX2 ! ! A17 A(3,4,7) 109.8225 estimate D2E/DX2 ! ! A18 A(3,4,14) 112.1379 estimate D2E/DX2 ! ! A19 A(5,4,7) 110.659 estimate D2E/DX2 ! ! A20 A(5,4,14) 112.8367 estimate D2E/DX2 ! ! A21 A(7,4,14) 101.7491 estimate D2E/DX2 ! ! A22 A(1,5,4) 120.2269 estimate D2E/DX2 ! ! A23 A(1,5,8) 121.6895 estimate D2E/DX2 ! ! A24 A(4,5,8) 118.0766 estimate D2E/DX2 ! ! A25 A(1,10,2) 117.9202 estimate D2E/DX2 ! ! A26 A(2,11,27) 120.1285 estimate D2E/DX2 ! ! A27 A(3,12,13) 108.4613 estimate D2E/DX2 ! ! A28 A(4,14,15) 108.2463 estimate D2E/DX2 ! ! A29 A(1,16,17) 124.8935 estimate D2E/DX2 ! ! A30 A(1,16,18) 126.1356 estimate D2E/DX2 ! ! A31 A(17,16,18) 108.9356 estimate D2E/DX2 ! ! A32 A(16,17,19) 120.0691 estimate D2E/DX2 ! ! A33 A(17,19,20) 102.9777 estimate D2E/DX2 ! ! A34 A(17,19,21) 112.804 estimate D2E/DX2 ! ! A35 A(17,19,22) 110.5354 estimate D2E/DX2 ! ! A36 A(20,19,21) 110.2584 estimate D2E/DX2 ! ! A37 A(20,19,22) 110.1812 estimate D2E/DX2 ! ! A38 A(21,19,22) 109.9004 estimate D2E/DX2 ! ! A39 A(27,23,28) 108.6316 estimate D2E/DX2 ! ! A40 A(27,23,33) 113.2507 estimate D2E/DX2 ! ! A41 A(27,23,39) 113.4189 estimate D2E/DX2 ! ! A42 A(28,23,33) 106.6921 estimate D2E/DX2 ! ! A43 A(28,23,39) 108.2799 estimate D2E/DX2 ! ! A44 A(33,23,39) 106.2576 estimate D2E/DX2 ! ! A45 A(25,24,32) 108.6906 estimate D2E/DX2 ! ! A46 A(25,24,33) 113.8159 estimate D2E/DX2 ! ! A47 A(25,24,34) 121.9081 estimate D2E/DX2 ! ! A48 A(32,24,33) 112.588 estimate D2E/DX2 ! ! A49 A(32,24,34) 98.5312 estimate D2E/DX2 ! ! A50 A(33,24,34) 100.3362 estimate D2E/DX2 ! ! A51 A(24,25,26) 108.337 estimate D2E/DX2 ! ! A52 A(24,25,29) 108.3187 estimate D2E/DX2 ! ! A53 A(24,25,35) 113.5691 estimate D2E/DX2 ! ! A54 A(26,25,29) 110.9876 estimate D2E/DX2 ! ! A55 A(26,25,35) 105.6853 estimate D2E/DX2 ! ! A56 A(29,25,35) 109.9398 estimate D2E/DX2 ! ! A57 A(25,26,27) 112.9734 estimate D2E/DX2 ! ! A58 A(25,26,30) 109.162 estimate D2E/DX2 ! ! A59 A(25,26,37) 110.4615 estimate D2E/DX2 ! ! A60 A(27,26,30) 106.6829 estimate D2E/DX2 ! ! A61 A(27,26,37) 108.0393 estimate D2E/DX2 ! ! A62 A(30,26,37) 109.4089 estimate D2E/DX2 ! ! A63 A(11,27,23) 106.5069 estimate D2E/DX2 ! ! A64 A(11,27,26) 113.5982 estimate D2E/DX2 ! ! A65 A(11,27,31) 108.3711 estimate D2E/DX2 ! ! A66 A(23,27,26) 107.6186 estimate D2E/DX2 ! ! A67 A(23,27,31) 110.1433 estimate D2E/DX2 ! ! A68 A(26,27,31) 110.5102 estimate D2E/DX2 ! ! A69 A(23,33,24) 115.3354 estimate D2E/DX2 ! ! A70 A(24,34,50) 121.7243 estimate D2E/DX2 ! ! A71 A(25,35,36) 107.1896 estimate D2E/DX2 ! ! A72 A(26,37,38) 106.5859 estimate D2E/DX2 ! ! A73 A(23,39,40) 113.1933 estimate D2E/DX2 ! ! A74 A(23,39,41) 127.8497 estimate D2E/DX2 ! ! A75 A(23,39,70) 94.9448 estimate D2E/DX2 ! ! A76 A(40,39,41) 118.9488 estimate D2E/DX2 ! ! A77 A(40,39,70) 85.6884 estimate D2E/DX2 ! ! A78 A(41,39,70) 88.1632 estimate D2E/DX2 ! ! A79 A(39,40,42) 119.1373 estimate D2E/DX2 ! ! A80 A(40,42,43) 111.4222 estimate D2E/DX2 ! ! A81 A(40,42,44) 112.68 estimate D2E/DX2 ! ! A82 A(40,42,45) 101.8081 estimate D2E/DX2 ! ! A83 A(43,42,44) 109.4995 estimate D2E/DX2 ! ! A84 A(43,42,45) 110.7472 estimate D2E/DX2 ! ! A85 A(44,42,45) 110.5023 estimate D2E/DX2 ! ! A86 A(50,46,51) 107.92 estimate D2E/DX2 ! ! A87 A(50,46,56) 112.1694 estimate D2E/DX2 ! ! A88 A(50,46,63) 113.0463 estimate D2E/DX2 ! ! A89 A(51,46,56) 108.9312 estimate D2E/DX2 ! ! A90 A(51,46,63) 106.5994 estimate D2E/DX2 ! ! A91 A(56,46,63) 107.9668 estimate D2E/DX2 ! ! A92 A(48,47,55) 111.9767 estimate D2E/DX2 ! ! A93 A(48,47,56) 114.6817 estimate D2E/DX2 ! ! A94 A(48,47,57) 114.9471 estimate D2E/DX2 ! ! A95 A(55,47,56) 102.0349 estimate D2E/DX2 ! ! A96 A(55,47,57) 112.3179 estimate D2E/DX2 ! ! A97 A(56,47,57) 99.606 estimate D2E/DX2 ! ! A98 A(47,48,49) 110.6557 estimate D2E/DX2 ! ! A99 A(47,48,52) 109.3624 estimate D2E/DX2 ! ! A100 A(47,48,59) 113.8196 estimate D2E/DX2 ! ! A101 A(49,48,52) 109.5427 estimate D2E/DX2 ! ! A102 A(49,48,59) 111.7406 estimate D2E/DX2 ! ! A103 A(52,48,59) 101.273 estimate D2E/DX2 ! ! A104 A(48,49,50) 111.7787 estimate D2E/DX2 ! ! A105 A(48,49,53) 108.9877 estimate D2E/DX2 ! ! A106 A(48,49,61) 111.1797 estimate D2E/DX2 ! ! A107 A(50,49,53) 109.52 estimate D2E/DX2 ! ! A108 A(50,49,61) 113.7066 estimate D2E/DX2 ! ! A109 A(53,49,61) 101.066 estimate D2E/DX2 ! ! A110 A(34,50,46) 107.4816 estimate D2E/DX2 ! ! A111 A(34,50,49) 109.8429 estimate D2E/DX2 ! ! A112 A(34,50,54) 111.455 estimate D2E/DX2 ! ! A113 A(46,50,49) 111.5865 estimate D2E/DX2 ! ! A114 A(46,50,54) 107.9947 estimate D2E/DX2 ! ! A115 A(49,50,54) 108.488 estimate D2E/DX2 ! ! A116 A(46,56,47) 115.0002 estimate D2E/DX2 ! ! A117 A(47,57,58) 108.7505 estimate D2E/DX2 ! ! A118 A(48,59,60) 108.3804 estimate D2E/DX2 ! ! A119 A(49,61,62) 108.0528 estimate D2E/DX2 ! ! A120 A(46,63,64) 129.0061 estimate D2E/DX2 ! ! A121 A(46,63,65) 123.9378 estimate D2E/DX2 ! ! A122 A(64,63,65) 107.0492 estimate D2E/DX2 ! ! A123 A(63,64,66) 122.5267 estimate D2E/DX2 ! ! A124 A(64,66,67) 112.8574 estimate D2E/DX2 ! ! A125 A(64,66,68) 110.9358 estimate D2E/DX2 ! ! A126 A(64,66,69) 102.3412 estimate D2E/DX2 ! ! A127 A(67,66,68) 110.1903 estimate D2E/DX2 ! ! A128 A(67,66,69) 110.1499 estimate D2E/DX2 ! ! A129 A(68,66,69) 110.1186 estimate D2E/DX2 ! ! D1 D(10,1,5,4) -4.1981 estimate D2E/DX2 ! ! D2 D(10,1,5,8) 176.7829 estimate D2E/DX2 ! ! D3 D(16,1,5,4) 175.5101 estimate D2E/DX2 ! ! D4 D(16,1,5,8) -3.5089 estimate D2E/DX2 ! ! D5 D(5,1,10,2) 26.4139 estimate D2E/DX2 ! ! D6 D(16,1,10,2) -153.3257 estimate D2E/DX2 ! ! D7 D(5,1,16,17) 122.8525 estimate D2E/DX2 ! ! D8 D(5,1,16,18) -59.5497 estimate D2E/DX2 ! ! D9 D(10,1,16,17) -57.4089 estimate D2E/DX2 ! ! D10 D(10,1,16,18) 120.1889 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 90.7234 estimate D2E/DX2 ! ! D12 D(9,2,3,6) -30.458 estimate D2E/DX2 ! ! D13 D(9,2,3,12) -142.5791 estimate D2E/DX2 ! ! D14 D(10,2,3,4) -28.8241 estimate D2E/DX2 ! ! D15 D(10,2,3,6) -150.0056 estimate D2E/DX2 ! ! D16 D(10,2,3,12) 97.8734 estimate D2E/DX2 ! ! D17 D(11,2,3,4) -141.2434 estimate D2E/DX2 ! ! D18 D(11,2,3,6) 97.5751 estimate D2E/DX2 ! ! D19 D(11,2,3,12) -14.5459 estimate D2E/DX2 ! ! D20 D(3,2,10,1) -7.3146 estimate D2E/DX2 ! ! D21 D(9,2,10,1) -130.7261 estimate D2E/DX2 ! ! D22 D(11,2,10,1) 119.5754 estimate D2E/DX2 ! ! D23 D(3,2,11,27) -34.6399 estimate D2E/DX2 ! ! D24 D(9,2,11,27) 94.6324 estimate D2E/DX2 ! ! D25 D(10,2,11,27) -160.0256 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 46.5913 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 168.2424 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -79.4037 estimate D2E/DX2 ! ! D29 D(6,3,4,5) 166.4553 estimate D2E/DX2 ! ! D30 D(6,3,4,7) -71.8935 estimate D2E/DX2 ! ! D31 D(6,3,4,14) 40.4604 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -81.2466 estimate D2E/DX2 ! ! D33 D(12,3,4,7) 40.4046 estimate D2E/DX2 ! ! D34 D(12,3,4,14) 152.7585 estimate D2E/DX2 ! ! D35 D(2,3,12,13) -76.0042 estimate D2E/DX2 ! ! D36 D(4,3,12,13) 50.2593 estimate D2E/DX2 ! ! D37 D(6,3,12,13) 167.9653 estimate D2E/DX2 ! ! D38 D(3,4,5,1) -33.1778 estimate D2E/DX2 ! ! D39 D(3,4,5,8) 145.8761 estimate D2E/DX2 ! ! D40 D(7,4,5,1) -154.3236 estimate D2E/DX2 ! ! D41 D(7,4,5,8) 24.7303 estimate D2E/DX2 ! ! D42 D(14,4,5,1) 92.4159 estimate D2E/DX2 ! ! D43 D(14,4,5,8) -88.5301 estimate D2E/DX2 ! ! D44 D(3,4,14,15) 68.0037 estimate D2E/DX2 ! ! D45 D(5,4,14,15) -56.1097 estimate D2E/DX2 ! ! D46 D(7,4,14,15) -174.703 estimate D2E/DX2 ! ! D47 D(2,11,27,23) 154.6601 estimate D2E/DX2 ! ! D48 D(2,11,27,26) -87.0484 estimate D2E/DX2 ! ! D49 D(2,11,27,31) 36.1785 estimate D2E/DX2 ! ! D50 D(1,16,17,19) -0.7703 estimate D2E/DX2 ! ! D51 D(18,16,17,19) -178.7193 estimate D2E/DX2 ! ! D52 D(16,17,19,20) -164.3157 estimate D2E/DX2 ! ! D53 D(16,17,19,21) -45.4764 estimate D2E/DX2 ! ! D54 D(16,17,19,22) 78.014 estimate D2E/DX2 ! ! D55 D(28,23,27,11) 178.8664 estimate D2E/DX2 ! ! D56 D(28,23,27,26) 56.7129 estimate D2E/DX2 ! ! D57 D(28,23,27,31) -63.8216 estimate D2E/DX2 ! ! D58 D(33,23,27,11) 60.5224 estimate D2E/DX2 ! ! D59 D(33,23,27,26) -61.6311 estimate D2E/DX2 ! ! D60 D(33,23,27,31) 177.8344 estimate D2E/DX2 ! ! D61 D(39,23,27,11) -60.6858 estimate D2E/DX2 ! ! D62 D(39,23,27,26) 177.1607 estimate D2E/DX2 ! ! D63 D(39,23,27,31) 56.6262 estimate D2E/DX2 ! ! D64 D(27,23,33,24) 19.9128 estimate D2E/DX2 ! ! D65 D(28,23,33,24) -99.5498 estimate D2E/DX2 ! ! D66 D(39,23,33,24) 145.075 estimate D2E/DX2 ! ! D67 D(27,23,39,40) 172.0683 estimate D2E/DX2 ! ! D68 D(27,23,39,41) -6.8687 estimate D2E/DX2 ! ! D69 D(27,23,39,70) 84.649 estimate D2E/DX2 ! ! D70 D(28,23,39,40) -67.2851 estimate D2E/DX2 ! ! D71 D(28,23,39,41) 113.778 estimate D2E/DX2 ! ! D72 D(28,23,39,70) -154.7043 estimate D2E/DX2 ! ! D73 D(33,23,39,40) 47.0093 estimate D2E/DX2 ! ! D74 D(33,23,39,41) -131.9277 estimate D2E/DX2 ! ! D75 D(33,23,39,70) -40.41 estimate D2E/DX2 ! ! D76 D(32,24,25,26) 67.0115 estimate D2E/DX2 ! ! D77 D(32,24,25,29) -53.466 estimate D2E/DX2 ! ! D78 D(32,24,25,35) -175.9026 estimate D2E/DX2 ! ! D79 D(33,24,25,26) -59.3265 estimate D2E/DX2 ! ! D80 D(33,24,25,29) -179.804 estimate D2E/DX2 ! ! D81 D(33,24,25,35) 57.7594 estimate D2E/DX2 ! ! D82 D(34,24,25,26) -179.7149 estimate D2E/DX2 ! ! D83 D(34,24,25,29) 59.8076 estimate D2E/DX2 ! ! D84 D(34,24,25,35) -62.629 estimate D2E/DX2 ! ! D85 D(25,24,33,23) 41.8968 estimate D2E/DX2 ! ! D86 D(32,24,33,23) -82.3674 estimate D2E/DX2 ! ! D87 D(34,24,33,23) 173.7934 estimate D2E/DX2 ! ! D88 D(25,24,34,50) 63.8307 estimate D2E/DX2 ! ! D89 D(32,24,34,50) -177.8019 estimate D2E/DX2 ! ! D90 D(33,24,34,50) -62.8305 estimate D2E/DX2 ! ! D91 D(24,25,26,27) 14.1129 estimate D2E/DX2 ! ! D92 D(24,25,26,30) 132.629 estimate D2E/DX2 ! ! D93 D(24,25,26,37) -107.0299 estimate D2E/DX2 ! ! D94 D(29,25,26,27) 132.9151 estimate D2E/DX2 ! ! D95 D(29,25,26,30) -108.5688 estimate D2E/DX2 ! ! D96 D(29,25,26,37) 11.7724 estimate D2E/DX2 ! ! D97 D(35,25,26,27) -107.9337 estimate D2E/DX2 ! ! D98 D(35,25,26,30) 10.5824 estimate D2E/DX2 ! ! D99 D(35,25,26,37) 130.9235 estimate D2E/DX2 ! ! D100 D(24,25,35,36) 81.1286 estimate D2E/DX2 ! ! D101 D(26,25,35,36) -160.2501 estimate D2E/DX2 ! ! D102 D(29,25,35,36) -40.4077 estimate D2E/DX2 ! ! D103 D(25,26,27,11) -77.5663 estimate D2E/DX2 ! ! D104 D(25,26,27,23) 40.0827 estimate D2E/DX2 ! ! D105 D(25,26,27,31) 160.3858 estimate D2E/DX2 ! ! D106 D(30,26,27,11) 162.4847 estimate D2E/DX2 ! ! D107 D(30,26,27,23) -79.8663 estimate D2E/DX2 ! ! D108 D(30,26,27,31) 40.4368 estimate D2E/DX2 ! ! D109 D(37,26,27,11) 44.9396 estimate D2E/DX2 ! ! D110 D(37,26,27,23) 162.5885 estimate D2E/DX2 ! ! D111 D(37,26,27,31) -77.1084 estimate D2E/DX2 ! ! D112 D(25,26,37,38) -77.2609 estimate D2E/DX2 ! ! D113 D(27,26,37,38) 158.7081 estimate D2E/DX2 ! ! D114 D(30,26,37,38) 42.9321 estimate D2E/DX2 ! ! D115 D(24,34,50,46) 136.3679 estimate D2E/DX2 ! ! D116 D(24,34,50,49) -102.0499 estimate D2E/DX2 ! ! D117 D(24,34,50,54) 18.2182 estimate D2E/DX2 ! ! D118 D(23,39,40,42) -178.3065 estimate D2E/DX2 ! ! D119 D(41,39,40,42) 0.7343 estimate D2E/DX2 ! ! D120 D(70,39,40,42) -84.7669 estimate D2E/DX2 ! ! D121 D(39,40,42,43) -65.2601 estimate D2E/DX2 ! ! D122 D(39,40,42,44) 58.2842 estimate D2E/DX2 ! ! D123 D(39,40,42,45) 176.6547 estimate D2E/DX2 ! ! D124 D(51,46,50,34) -143.216 estimate D2E/DX2 ! ! D125 D(51,46,50,49) 96.2976 estimate D2E/DX2 ! ! D126 D(51,46,50,54) -22.8512 estimate D2E/DX2 ! ! D127 D(56,46,50,34) 96.7866 estimate D2E/DX2 ! ! D128 D(56,46,50,49) -23.6997 estimate D2E/DX2 ! ! D129 D(56,46,50,54) -142.8485 estimate D2E/DX2 ! ! D130 D(63,46,50,34) -25.5796 estimate D2E/DX2 ! ! D131 D(63,46,50,49) -146.0659 estimate D2E/DX2 ! ! D132 D(63,46,50,54) 94.7853 estimate D2E/DX2 ! ! D133 D(50,46,56,47) 64.35 estimate D2E/DX2 ! ! D134 D(51,46,56,47) -55.0568 estimate D2E/DX2 ! ! D135 D(63,46,56,47) -170.4432 estimate D2E/DX2 ! ! D136 D(50,46,63,64) 86.6654 estimate D2E/DX2 ! ! D137 D(50,46,63,65) -92.2542 estimate D2E/DX2 ! ! D138 D(51,46,63,64) -154.9272 estimate D2E/DX2 ! ! D139 D(51,46,63,65) 26.1531 estimate D2E/DX2 ! ! D140 D(56,46,63,64) -38.0189 estimate D2E/DX2 ! ! D141 D(56,46,63,65) 143.0615 estimate D2E/DX2 ! ! D142 D(55,47,48,49) 97.8314 estimate D2E/DX2 ! ! D143 D(55,47,48,52) -22.9258 estimate D2E/DX2 ! ! D144 D(55,47,48,59) -135.3608 estimate D2E/DX2 ! ! D145 D(56,47,48,49) -17.8211 estimate D2E/DX2 ! ! D146 D(56,47,48,52) -138.5782 estimate D2E/DX2 ! ! D147 D(56,47,48,59) 108.9868 estimate D2E/DX2 ! ! D148 D(57,47,48,49) -132.424 estimate D2E/DX2 ! ! D149 D(57,47,48,52) 106.8188 estimate D2E/DX2 ! ! D150 D(57,47,48,59) -5.6161 estimate D2E/DX2 ! ! D151 D(48,47,56,46) -41.3467 estimate D2E/DX2 ! ! D152 D(55,47,56,46) -162.6177 estimate D2E/DX2 ! ! D153 D(57,47,56,46) 81.9221 estimate D2E/DX2 ! ! D154 D(48,47,57,58) -58.1174 estimate D2E/DX2 ! ! D155 D(55,47,57,58) 71.4597 estimate D2E/DX2 ! ! D156 D(56,47,57,58) 178.8015 estimate D2E/DX2 ! ! D157 D(47,48,49,50) 53.1859 estimate D2E/DX2 ! ! D158 D(47,48,49,53) 174.3841 estimate D2E/DX2 ! ! D159 D(47,48,49,61) -75.0667 estimate D2E/DX2 ! ! D160 D(52,48,49,50) 173.8358 estimate D2E/DX2 ! ! D161 D(52,48,49,53) -64.966 estimate D2E/DX2 ! ! D162 D(52,48,49,61) 45.5832 estimate D2E/DX2 ! ! D163 D(59,48,49,50) -74.7649 estimate D2E/DX2 ! ! D164 D(59,48,49,53) 46.4333 estimate D2E/DX2 ! ! D165 D(59,48,49,61) 156.9825 estimate D2E/DX2 ! ! D166 D(47,48,59,60) -56.9736 estimate D2E/DX2 ! ! D167 D(49,48,59,60) 69.2661 estimate D2E/DX2 ! ! D168 D(52,48,59,60) -174.202 estimate D2E/DX2 ! ! D169 D(48,49,50,34) -151.1233 estimate D2E/DX2 ! ! D170 D(48,49,50,46) -32.0303 estimate D2E/DX2 ! ! D171 D(48,49,50,54) 86.8252 estimate D2E/DX2 ! ! D172 D(53,49,50,34) 87.9874 estimate D2E/DX2 ! ! D173 D(53,49,50,46) -152.9196 estimate D2E/DX2 ! ! D174 D(53,49,50,54) -34.0641 estimate D2E/DX2 ! ! D175 D(61,49,50,34) -24.2275 estimate D2E/DX2 ! ! D176 D(61,49,50,46) 94.8656 estimate D2E/DX2 ! ! D177 D(61,49,50,54) -146.279 estimate D2E/DX2 ! ! D178 D(48,49,61,62) 68.7252 estimate D2E/DX2 ! ! D179 D(50,49,61,62) -58.4827 estimate D2E/DX2 ! ! D180 D(53,49,61,62) -175.723 estimate D2E/DX2 ! ! D181 D(46,63,64,66) 2.394 estimate D2E/DX2 ! ! D182 D(65,63,64,66) -178.5435 estimate D2E/DX2 ! ! D183 D(63,64,66,67) -49.7116 estimate D2E/DX2 ! ! D184 D(63,64,66,68) 74.5034 estimate D2E/DX2 ! ! D185 D(63,64,66,69) -168.0648 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 396 maximum allowed number of steps= 420. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 21:58:58 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.322819 0.523568 0.941401 2 6 0 -3.071103 -1.434075 0.331317 3 6 0 -4.228578 -1.798541 -0.647750 4 6 0 -5.601279 -1.320168 -0.084800 5 6 0 -5.474370 0.095848 0.406345 6 1 0 -4.230151 -2.906045 -0.788942 7 1 0 -6.382136 -1.393014 -0.878911 8 1 0 -6.340216 0.759289 0.297391 9 1 0 -2.884407 -2.259701 1.058506 10 8 0 -3.225155 -0.290080 1.158748 11 8 0 -1.830273 -0.995073 -0.169831 12 8 0 -4.021433 -1.345915 -1.959683 13 1 0 -4.188712 -0.408890 -1.985311 14 8 0 -6.104999 -2.192249 0.892040 15 1 0 -5.544527 -2.137961 1.656498 16 6 0 -4.067602 1.936324 1.368895 17 8 0 -3.698153 2.317315 2.627893 18 8 0 -4.112576 2.918064 0.657823 19 6 0 -3.546259 1.350215 3.642646 20 1 0 -3.540421 1.951547 4.556131 21 1 0 -4.370327 0.629008 3.668574 22 1 0 -2.591433 0.822223 3.531107 23 6 0 -0.369463 -0.451038 -1.977312 24 6 0 1.025097 -1.126438 -0.142952 25 6 0 0.949560 -2.583742 -0.674547 26 6 0 -0.502903 -2.838825 -1.211312 27 6 0 -1.324399 -1.525235 -1.392669 28 1 0 0.065467 -0.840724 -2.931358 29 1 0 1.192983 -3.277861 0.167227 30 1 0 -0.442496 -3.322329 -2.220307 31 1 0 -2.195133 -1.695957 -2.094557 32 1 0 0.371191 -1.040448 0.764518 33 8 0 0.731245 -0.147335 -1.118395 34 8 0 2.197768 -0.598379 0.396269 35 8 0 1.806891 -2.830844 -1.763967 36 1 0 2.675661 -2.988555 -1.408158 37 8 0 -1.212535 -3.679090 -0.331362 38 1 0 -0.899613 -4.560155 -0.487228 39 6 0 -1.065241 0.888337 -2.275774 40 8 0 -0.197932 1.876575 -2.624549 41 8 0 -2.254342 1.142148 -2.215336 42 6 0 -0.701088 3.173150 -2.891310 43 1 0 -1.342955 3.178385 -3.778693 44 1 0 -1.248722 3.597671 -2.040712 45 1 0 0.218072 3.736525 -3.074723 46 6 0 3.976078 0.970529 -0.052321 47 6 0 6.155544 0.184655 0.518872 48 6 0 5.863149 -1.126104 -0.282827 49 6 0 4.390518 -1.581273 -0.072168 50 6 0 3.378238 -0.434436 -0.389895 51 1 0 4.397700 1.402007 -0.997095 52 1 0 6.555327 -1.931393 0.059663 53 1 0 4.181975 -2.458878 -0.735653 54 1 0 3.147815 -0.457952 -1.483089 55 1 0 6.654482 -0.024956 1.493560 56 8 0 5.010538 0.893951 0.922213 57 8 0 6.804116 1.181888 -0.203084 58 1 0 7.626036 0.837505 -0.528111 59 8 0 6.191160 -1.042906 -1.642325 60 1 0 5.715056 -0.312516 -2.021431 61 8 0 4.213709 -2.154220 1.195532 62 1 0 4.304520 -1.466261 1.844931 63 6 0 2.923798 1.965195 0.452064 64 8 0 2.470088 2.163839 1.722142 65 8 0 2.314979 2.734245 -0.268773 66 6 0 2.981579 1.457555 2.828212 67 1 0 3.013792 0.374498 2.663827 68 1 0 3.974646 1.827718 3.103597 69 1 0 2.259003 1.698229 3.613854 70 19 0 -0.764949 2.068081 0.834370 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1499005 0.0558016 0.0500593 Leave Link 202 at Wed Oct 22 21:58:58 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 5915.5400838390 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 Wed Oct 22 21:58:58 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= 1.01D-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= 646 647 647 649 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 21:59:01 2014, MaxMem= 1048576000 cpu: 25.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 21:59:01 2014, MaxMem= 1048576000 cpu: 1.7 (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= -2771.69101192136 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Wed Oct 22 21:59:14 2014, MaxMem= 1048576000 cpu: 99.4 (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= 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= -2771.03915634451 DIIS: error= 1.46D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.03915634451 IErMin= 1 ErrMin= 1.46D-02 ErrMax= 1.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D+00 BMatP= 1.07D+00 IDIUse=3 WtCom= 8.54D-01 WtEn= 1.46D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.168 Goal= None Shift= 0.000 GapD= 0.168 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.37D-03 MaxDP=2.29D-01 OVMax= 2.37D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.68D-03 CP: 9.96D-01 E= -2771.21981739752 Delta-E= -0.180661053018 Rises=F Damp=T DIIS: error= 9.00D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.21981739752 IErMin= 2 ErrMin= 9.00D-03 ErrMax= 9.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-01 BMatP= 1.07D+00 IDIUse=3 WtCom= 9.10D-01 WtEn= 9.00D-02 Coeff-Com: 0.236D+00 0.764D+00 Coeff-En: 0.385D+00 0.615D+00 Coeff: 0.249D+00 0.751D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.06D-03 MaxDP=7.88D-02 DE=-1.81D-01 OVMax= 1.96D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 9.13D-04 CP: 9.92D-01 6.83D-01 E= -2771.74667158177 Delta-E= -0.526854184242 Rises=F Damp=F DIIS: error= 1.10D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.74667158177 IErMin= 2 ErrMin= 9.00D-03 ErrMax= 1.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-01 BMatP= 1.87D-01 IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01 Coeff-Com: 0.765D-01 0.455D+00 0.468D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.681D-01 0.405D+00 0.527D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.86D-04 MaxDP=7.49D-02 DE=-5.27D-01 OVMax= 9.85D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.92D-04 CP: 9.94D-01 7.84D-01 4.14D-01 E= -2771.83059215562 Delta-E= -0.083920573854 Rises=F Damp=F DIIS: error= 6.03D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.83059215562 IErMin= 4 ErrMin= 6.03D-03 ErrMax= 6.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-02 BMatP= 1.34D-01 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.03D-02 Coeff-Com: 0.108D-01 0.125D+00 0.352D+00 0.512D+00 Coeff-En: 0.000D+00 0.000D+00 0.242D+00 0.758D+00 Coeff: 0.101D-01 0.118D+00 0.345D+00 0.527D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.73D-04 MaxDP=3.18D-02 DE=-8.39D-02 OVMax= 4.60D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.28D-04 CP: 9.94D-01 7.53D-01 5.63D-01 5.10D-01 E= -2771.85743513051 Delta-E= -0.026842974892 Rises=F Damp=F DIIS: error= 1.33D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.85743513051 IErMin= 5 ErrMin= 1.33D-03 ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-03 BMatP= 3.78D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: 0.102D-02 0.231D-01 0.142D+00 0.303D+00 0.531D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.820D-02 0.992D+00 Coeff: 0.100D-02 0.228D-01 0.140D+00 0.299D+00 0.537D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=7.81D-05 MaxDP=7.30D-03 DE=-2.68D-02 OVMax= 1.18D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 3.83D-05 CP: 9.94D-01 7.55D-01 5.69D-01 5.84D-01 5.25D-01 E= -2771.85932829025 Delta-E= -0.001893159735 Rises=F Damp=F DIIS: error= 3.31D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.85932829025 IErMin= 6 ErrMin= 3.31D-04 ErrMax= 3.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 2.46D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03 Coeff-Com: -0.303D-03 0.142D-03 0.415D-01 0.108D+00 0.284D+00 0.567D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.302D-03 0.142D-03 0.413D-01 0.107D+00 0.283D+00 0.569D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=2.05D-03 DE=-1.89D-03 OVMax= 2.71D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.29D-05 CP: 9.94D-01 7.55D-01 5.69D-01 5.88D-01 5.79D-01 CP: 6.30D-01 E= -2771.85943289283 Delta-E= -0.000104602588 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.85943289283 IErMin= 7 ErrMin= 1.70D-04 ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-05 BMatP= 1.63D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: -0.209D-03-0.170D-02 0.165D-01 0.465D-01 0.146D+00 0.372D+00 Coeff-Com: 0.421D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.976D-01 Coeff-En: 0.902D+00 Coeff: -0.208D-03-0.170D-02 0.165D-01 0.465D-01 0.146D+00 0.371D+00 Coeff: 0.422D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=7.84D-06 MaxDP=8.52D-04 DE=-1.05D-04 OVMax= 1.06D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.26D-06 CP: 9.94D-01 7.55D-01 5.69D-01 5.88D-01 5.85D-01 CP: 6.55D-01 5.00D-01 E= -2771.85945472316 Delta-E= -0.000021830325 Rises=F Damp=F DIIS: error= 6.53D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.85945472316 IErMin= 8 ErrMin= 6.53D-05 ErrMax= 6.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 3.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-04-0.104D-02 0.426D-02 0.120D-01 0.483D-01 0.138D+00 Coeff-Com: 0.240D+00 0.559D+00 Coeff: -0.114D-04-0.104D-02 0.426D-02 0.120D-01 0.483D-01 0.138D+00 Coeff: 0.240D+00 0.559D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=2.85D-04 DE=-2.18D-05 OVMax= 2.58D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.43D-06 CP: 9.94D-01 7.54D-01 5.69D-01 5.88D-01 5.88D-01 CP: 6.59D-01 5.39D-01 6.52D-01 E= -2771.85945619312 Delta-E= -0.000001469958 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.85945619312 IErMin= 9 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 2.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-04-0.367D-03 0.489D-03 0.886D-03 0.965D-02 0.303D-01 Coeff-Com: 0.805D-01 0.310D+00 0.568D+00 Coeff: 0.378D-04-0.367D-03 0.489D-03 0.886D-03 0.965D-02 0.303D-01 Coeff: 0.805D-01 0.310D+00 0.568D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=7.43D-07 MaxDP=5.41D-05 DE=-1.47D-06 OVMax= 7.91D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.84D-07 CP: 9.94D-01 7.54D-01 5.69D-01 5.87D-01 5.88D-01 CP: 6.62D-01 5.45D-01 6.97D-01 6.77D-01 E= -2771.85945636195 Delta-E= -0.000000168837 Rises=F Damp=F DIIS: error= 3.91D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.85945636195 IErMin=10 ErrMin= 3.91D-06 ErrMax= 3.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-04-0.111D-03-0.639D-04-0.545D-03 0.121D-02 0.406D-02 Coeff-Com: 0.213D-01 0.114D+00 0.304D+00 0.556D+00 Coeff: 0.212D-04-0.111D-03-0.639D-04-0.545D-03 0.121D-02 0.406D-02 Coeff: 0.213D-01 0.114D+00 0.304D+00 0.556D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=2.09D-05 DE=-1.69D-07 OVMax= 2.45D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.64D-07 CP: 9.94D-01 7.54D-01 5.69D-01 5.87D-01 5.88D-01 CP: 6.61D-01 5.47D-01 7.09D-01 7.06D-01 6.87D-01 E= -2771.85945637835 Delta-E= -0.000000016395 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.85945637835 IErMin=11 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-09 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.740D-05-0.177D-04-0.920D-04-0.410D-03-0.426D-03-0.129D-02 Coeff-Com: 0.244D-02 0.256D-01 0.939D-01 0.288D+00 0.593D+00 Coeff: 0.740D-05-0.177D-04-0.920D-04-0.410D-03-0.426D-03-0.129D-02 Coeff: 0.244D-02 0.256D-01 0.939D-01 0.288D+00 0.593D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=9.10D-08 MaxDP=9.18D-06 DE=-1.64D-08 OVMax= 1.84D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.88D-08 CP: 9.94D-01 7.54D-01 5.69D-01 5.87D-01 5.88D-01 CP: 6.61D-01 5.47D-01 7.10D-01 7.24D-01 7.55D-01 CP: 6.79D-01 E= -2771.85945637979 Delta-E= -0.000000001437 Rises=F Damp=F DIIS: error= 3.85D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.85945637979 IErMin=12 ErrMin= 3.85D-07 ErrMax= 3.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-10 BMatP= 1.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-05-0.115D-05-0.530D-04-0.207D-03-0.391D-03-0.127D-02 Coeff-Com: -0.681D-03 0.438D-02 0.284D-01 0.128D+00 0.383D+00 0.459D+00 Coeff: 0.227D-05-0.115D-05-0.530D-04-0.207D-03-0.391D-03-0.127D-02 Coeff: -0.681D-03 0.438D-02 0.284D-01 0.128D+00 0.383D+00 0.459D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.43D-08 MaxDP=3.83D-06 DE=-1.44D-09 OVMax= 6.80D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.85D-08 CP: 9.94D-01 7.54D-01 5.69D-01 5.87D-01 5.88D-01 CP: 6.61D-01 5.47D-01 7.11D-01 7.24D-01 7.57D-01 CP: 7.50D-01 5.67D-01 E= -2771.85945638016 Delta-E= -0.000000000375 Rises=F Damp=F DIIS: error= 8.12D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2771.85945638016 IErMin=13 ErrMin= 8.12D-08 ErrMax= 8.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 4.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-07 0.213D-05-0.107D-04-0.383D-04-0.121D-03-0.434D-03 Coeff-Com: -0.709D-03-0.181D-02-0.528D-03 0.204D-01 0.106D+00 0.232D+00 Coeff-Com: 0.645D+00 Coeff: -0.166D-07 0.213D-05-0.107D-04-0.383D-04-0.121D-03-0.434D-03 Coeff: -0.709D-03-0.181D-02-0.528D-03 0.204D-01 0.106D+00 0.232D+00 Coeff: 0.645D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=9.16D-09 MaxDP=7.84D-07 DE=-3.75D-10 OVMax= 1.60D-06 SCF Done: E(RB3LYP) = -2771.85945638 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0070 KE= 2.752506913664D+03 PE=-1.830910426331D+04 EE= 6.869197809429D+03 Leave Link 502 at Wed Oct 22 22:03:01 2014, MaxMem= 1048576000 cpu: 1811.3 (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 -- -129.92365 -19.31157 -19.30942 -19.30305 -19.30125 Alpha occ. eigenvalues -- -19.28652 -19.28381 -19.28161 -19.27289 -19.26348 Alpha occ. eigenvalues -- -19.26213 -19.26143 -19.25967 -19.25545 -19.25438 Alpha occ. eigenvalues -- -19.25437 -19.25132 -19.25042 -19.24026 -13.35753 Alpha occ. eigenvalues -- -10.69948 -10.69934 -10.69919 -10.44198 -10.43783 Alpha occ. eigenvalues -- -10.43220 -10.41607 -10.40876 -10.39400 -10.38790 Alpha occ. eigenvalues -- -10.37840 -10.37834 -10.36753 -10.35837 -10.35761 Alpha occ. eigenvalues -- -10.35753 -10.35744 -10.35687 -10.35606 -10.35114 Alpha occ. eigenvalues -- -10.34686 -10.34100 -10.33792 -10.31131 -1.52074 Alpha occ. eigenvalues -- -1.23165 -1.22252 -1.21837 -1.21658 -1.20579 Alpha occ. eigenvalues -- -1.19294 -1.15806 -1.14957 -1.14821 -1.14511 Alpha occ. eigenvalues -- -1.13921 -1.13744 -1.13268 -1.13071 -1.12940 Alpha occ. eigenvalues -- -1.12660 -1.11611 -1.11116 -0.92622 -0.91353 Alpha occ. eigenvalues -- -0.90244 -0.88691 -0.88514 -0.88354 -0.87583 Alpha occ. eigenvalues -- -0.87271 -0.86772 -0.83607 -0.83244 -0.82528 Alpha occ. eigenvalues -- -0.79447 -0.78946 -0.78407 -0.77601 -0.76497 Alpha occ. eigenvalues -- -0.74293 -0.72203 -0.70444 -0.69546 -0.67741 Alpha occ. eigenvalues -- -0.67382 -0.66985 -0.66556 -0.66242 -0.65559 Alpha occ. eigenvalues -- -0.64842 -0.64567 -0.64285 -0.63079 -0.62630 Alpha occ. eigenvalues -- -0.62521 -0.61825 -0.61017 -0.60858 -0.60268 Alpha occ. eigenvalues -- -0.59754 -0.59399 -0.58979 -0.58540 -0.58245 Alpha occ. eigenvalues -- -0.58093 -0.57828 -0.57153 -0.56787 -0.56664 Alpha occ. eigenvalues -- -0.56050 -0.55596 -0.55344 -0.54503 -0.53986 Alpha occ. eigenvalues -- -0.53658 -0.53108 -0.52970 -0.52782 -0.51965 Alpha occ. eigenvalues -- -0.51723 -0.51160 -0.50761 -0.49868 -0.49811 Alpha occ. eigenvalues -- -0.49208 -0.48354 -0.48094 -0.47901 -0.47718 Alpha occ. eigenvalues -- -0.47040 -0.46792 -0.46416 -0.46109 -0.45892 Alpha occ. eigenvalues -- -0.45531 -0.44601 -0.44437 -0.44084 -0.43944 Alpha occ. eigenvalues -- -0.43076 -0.41774 -0.41622 -0.41412 -0.41017 Alpha occ. eigenvalues -- -0.40909 -0.40747 -0.40010 -0.39757 -0.39413 Alpha occ. eigenvalues -- -0.39146 -0.38503 -0.38406 -0.37994 -0.37266 Alpha occ. eigenvalues -- -0.36024 -0.35547 -0.35493 -0.35271 Alpha virt. eigenvalues -- -0.15395 -0.13724 -0.12341 -0.11634 -0.09956 Alpha virt. eigenvalues -- -0.09260 -0.07682 -0.07537 -0.06334 -0.05864 Alpha virt. eigenvalues -- -0.05148 -0.03910 -0.03614 -0.02925 -0.02848 Alpha virt. eigenvalues -- -0.01573 -0.01419 -0.01113 -0.00023 0.00337 Alpha virt. eigenvalues -- 0.00600 0.00832 0.01413 0.01739 0.01795 Alpha virt. eigenvalues -- 0.02418 0.02778 0.03093 0.03276 0.03544 Alpha virt. eigenvalues -- 0.03714 0.04444 0.04769 0.04978 0.05483 Alpha virt. eigenvalues -- 0.05590 0.05967 0.06238 0.06483 0.06642 Alpha virt. eigenvalues -- 0.06882 0.07262 0.07824 0.08010 0.08184 Alpha virt. eigenvalues -- 0.08284 0.08550 0.08943 0.09480 0.09496 Alpha virt. eigenvalues -- 0.09758 0.10295 0.10480 0.10769 0.11263 Alpha virt. eigenvalues -- 0.11949 0.12253 0.12965 0.13376 0.13583 Alpha virt. eigenvalues -- 0.13785 0.14037 0.14583 0.14809 0.15235 Alpha virt. eigenvalues -- 0.15653 0.16149 0.16378 0.17148 0.17688 Alpha virt. eigenvalues -- 0.18098 0.19574 0.20046 0.20416 0.20746 Alpha virt. eigenvalues -- 0.21522 0.22740 0.23646 0.24663 0.24764 Alpha virt. eigenvalues -- 0.25125 0.25364 0.26947 0.27202 0.29635 Alpha virt. eigenvalues -- 0.30544 0.31224 0.32538 0.35423 0.38460 Alpha virt. eigenvalues -- 0.39544 0.39628 0.40031 0.41348 0.41722 Alpha virt. eigenvalues -- 0.42453 0.42537 0.42874 0.43250 0.43932 Alpha virt. eigenvalues -- 0.44904 0.45149 0.45608 0.45685 0.46135 Alpha virt. eigenvalues -- 0.46457 0.46735 0.46932 0.47633 0.48038 Alpha virt. eigenvalues -- 0.48241 0.48588 0.48802 0.49132 0.50102 Alpha virt. eigenvalues -- 0.50414 0.50648 0.51213 0.51466 0.51916 Alpha virt. eigenvalues -- 0.52173 0.52682 0.53189 0.53570 0.53705 Alpha virt. eigenvalues -- 0.54020 0.55171 0.56883 0.57290 0.58022 Alpha virt. eigenvalues -- 0.58315 0.58529 0.59645 0.59901 0.60830 Alpha virt. eigenvalues -- 0.61557 0.62707 0.63726 0.64302 0.64555 Alpha virt. eigenvalues -- 0.65115 0.65800 0.66776 0.67342 0.67712 Alpha virt. eigenvalues -- 0.67833 0.68870 0.69471 0.70456 0.70793 Alpha virt. eigenvalues -- 0.71737 0.71837 0.72075 0.72776 0.72926 Alpha virt. eigenvalues -- 0.73539 0.73769 0.73982 0.74576 0.74926 Alpha virt. eigenvalues -- 0.75146 0.75396 0.75710 0.75884 0.76395 Alpha virt. eigenvalues -- 0.76663 0.76892 0.77172 0.77348 0.77989 Alpha virt. eigenvalues -- 0.78345 0.78500 0.78834 0.79471 0.80005 Alpha virt. eigenvalues -- 0.80094 0.80795 0.81077 0.81847 0.81890 Alpha virt. eigenvalues -- 0.82352 0.83032 0.83435 0.84243 0.85053 Alpha virt. eigenvalues -- 0.85232 0.86210 0.87192 0.87895 0.88428 Alpha virt. eigenvalues -- 0.88973 0.89375 0.89832 0.89951 0.90310 Alpha virt. eigenvalues -- 0.91306 0.91754 0.92240 0.92849 0.93504 Alpha virt. eigenvalues -- 0.93921 0.94293 0.94416 0.95615 0.95774 Alpha virt. eigenvalues -- 0.96456 0.96781 0.97391 0.98090 0.98430 Alpha virt. eigenvalues -- 0.99026 0.99688 1.00467 1.01177 1.01317 Alpha virt. eigenvalues -- 1.01820 1.02924 1.03227 1.03768 1.04428 Alpha virt. eigenvalues -- 1.05763 1.06298 1.06662 1.07117 1.08232 Alpha virt. eigenvalues -- 1.09016 1.09196 1.09433 1.10207 1.10281 Alpha virt. eigenvalues -- 1.10971 1.11872 1.13464 1.14318 1.15074 Alpha virt. eigenvalues -- 1.16213 1.16830 1.17531 1.17830 1.18522 Alpha virt. eigenvalues -- 1.19702 1.21248 1.22086 1.22614 1.23183 Alpha virt. eigenvalues -- 1.23642 1.24104 1.24410 1.25409 1.27461 Alpha virt. eigenvalues -- 1.27608 1.30392 1.31160 1.31592 1.32144 Alpha virt. eigenvalues -- 1.33178 1.33361 1.33684 1.34826 1.35930 Alpha virt. eigenvalues -- 1.36902 1.37652 1.38621 1.39114 1.39909 Alpha virt. eigenvalues -- 1.41210 1.41608 1.41897 1.42918 1.43522 Alpha virt. eigenvalues -- 1.44753 1.45196 1.45926 1.47073 1.48620 Alpha virt. eigenvalues -- 1.49438 1.49873 1.50726 1.51036 1.52032 Alpha virt. eigenvalues -- 1.52875 1.53347 1.54479 1.55196 1.55459 Alpha virt. eigenvalues -- 1.56080 1.56687 1.57250 1.58428 1.58833 Alpha virt. eigenvalues -- 1.59009 1.59412 1.60422 1.61043 1.61561 Alpha virt. eigenvalues -- 1.62627 1.62937 1.63774 1.64234 1.65432 Alpha virt. eigenvalues -- 1.65740 1.66062 1.67128 1.67675 1.68309 Alpha virt. eigenvalues -- 1.68675 1.68998 1.70248 1.70714 1.71042 Alpha virt. eigenvalues -- 1.71462 1.71599 1.71740 1.72643 1.73305 Alpha virt. eigenvalues -- 1.73808 1.74247 1.74818 1.75259 1.75411 Alpha virt. eigenvalues -- 1.76307 1.76684 1.77356 1.77536 1.78038 Alpha virt. eigenvalues -- 1.78763 1.79791 1.80356 1.81463 1.82214 Alpha virt. eigenvalues -- 1.82776 1.83149 1.83946 1.85214 1.86216 Alpha virt. eigenvalues -- 1.86566 1.87817 1.88002 1.88246 1.89174 Alpha virt. eigenvalues -- 1.90671 1.90868 1.91714 1.92241 1.93135 Alpha virt. eigenvalues -- 1.93670 1.94879 1.94970 1.95257 1.95428 Alpha virt. eigenvalues -- 1.96598 1.96891 1.97225 1.97578 1.98464 Alpha virt. eigenvalues -- 1.99317 1.99820 2.00532 2.00969 2.01616 Alpha virt. eigenvalues -- 2.02718 2.03911 2.04650 2.04818 2.05393 Alpha virt. eigenvalues -- 2.05544 2.06155 2.07272 2.07644 2.08281 Alpha virt. eigenvalues -- 2.09217 2.09804 2.10825 2.12133 2.12344 Alpha virt. eigenvalues -- 2.13338 2.14684 2.14797 2.15462 2.16666 Alpha virt. eigenvalues -- 2.17095 2.17707 2.18561 2.19402 2.19518 Alpha virt. eigenvalues -- 2.20819 2.21133 2.21718 2.22686 2.25019 Alpha virt. eigenvalues -- 2.26018 2.26769 2.27473 2.28272 2.28912 Alpha virt. eigenvalues -- 2.29598 2.30555 2.31995 2.33830 2.34118 Alpha virt. eigenvalues -- 2.34879 2.35030 2.36223 2.36900 2.37787 Alpha virt. eigenvalues -- 2.38149 2.39161 2.39490 2.40745 2.41709 Alpha virt. eigenvalues -- 2.42189 2.42466 2.43334 2.44292 2.44698 Alpha virt. eigenvalues -- 2.45684 2.46237 2.46556 2.47538 2.48391 Alpha virt. eigenvalues -- 2.49666 2.49878 2.50352 2.52009 2.52101 Alpha virt. eigenvalues -- 2.52469 2.53863 2.55405 2.56093 2.56318 Alpha virt. eigenvalues -- 2.57063 2.57918 2.60260 2.61417 2.63132 Alpha virt. eigenvalues -- 2.64511 2.66408 2.66805 2.67851 2.69328 Alpha virt. eigenvalues -- 2.69833 2.71261 2.73330 2.73469 2.75324 Alpha virt. eigenvalues -- 2.76470 2.78898 2.80267 2.80764 2.82799 Alpha virt. eigenvalues -- 2.83279 2.84014 2.84560 2.84949 2.86283 Alpha virt. eigenvalues -- 2.87671 2.89240 2.89473 2.92212 2.93935 Alpha virt. eigenvalues -- 2.97212 2.97300 2.98971 2.99971 3.01018 Alpha virt. eigenvalues -- 3.02152 3.06025 3.07464 3.08131 3.13504 Alpha virt. eigenvalues -- 3.62640 3.71496 3.73695 3.77472 3.78879 Alpha virt. eigenvalues -- 3.82306 3.89755 3.90764 3.91194 3.93102 Alpha virt. eigenvalues -- 3.94976 3.98133 4.00641 4.04005 4.06023 Alpha virt. eigenvalues -- 4.09243 4.11331 4.15572 4.16539 4.17811 Alpha virt. eigenvalues -- 4.18287 4.20888 4.22172 4.25672 4.26721 Alpha virt. eigenvalues -- 4.29538 4.31273 4.32683 4.38836 4.42046 Alpha virt. eigenvalues -- 4.43501 4.49413 4.51977 4.55504 4.55864 Alpha virt. eigenvalues -- 4.59266 4.63636 4.79167 4.86542 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.299127 2 C 0.361881 3 C 0.036870 4 C 0.063992 5 C -0.204759 6 H 0.192784 7 H 0.188607 8 H 0.200226 9 H 0.172702 10 O -0.532369 11 O -0.524004 12 O -0.610115 13 H 0.425030 14 O -0.589016 15 H 0.398283 16 C 0.509509 17 O -0.410232 18 O -0.407084 19 C -0.247824 20 H 0.205233 21 H 0.181923 22 H 0.157772 23 C 0.048972 24 C 0.352466 25 C 0.036766 26 C 0.122758 27 C 0.034502 28 H 0.202073 29 H 0.168152 30 H 0.172336 31 H 0.241564 32 H 0.145377 33 O -0.503025 34 O -0.515519 35 O -0.629745 36 H 0.427009 37 O -0.631054 38 H 0.419565 39 C 0.588364 40 O -0.424202 41 O -0.464607 42 C -0.237897 43 H 0.199668 44 H 0.165606 45 H 0.206057 46 C 0.010454 47 C 0.314072 48 C 0.041898 49 C 0.071483 50 C 0.093557 51 H 0.194042 52 H 0.179845 53 H 0.142256 54 H 0.185124 55 H 0.154264 56 O -0.493038 57 O -0.595608 58 H 0.412106 59 O -0.603458 60 H 0.402498 61 O -0.605160 62 H 0.410924 63 C 0.650186 64 O -0.447735 65 O -0.460586 66 C -0.236571 67 H 0.161575 68 H 0.197011 69 H 0.166169 70 K 0.660973 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.299127 2 C 0.534583 3 C 0.229654 4 C 0.252599 5 C -0.004533 10 O -0.532369 11 O -0.524004 12 O -0.185086 14 O -0.190733 16 C 0.509509 17 O -0.410232 18 O -0.407084 19 C 0.297104 23 C 0.251045 24 C 0.497843 25 C 0.204918 26 C 0.295093 27 C 0.276066 33 O -0.503025 34 O -0.515519 35 O -0.202736 37 O -0.211489 39 C 0.588364 40 O -0.424202 41 O -0.464607 42 C 0.333434 46 C 0.204496 47 C 0.468336 48 C 0.221743 49 C 0.213739 50 C 0.278680 56 O -0.493038 57 O -0.183502 59 O -0.200960 61 O -0.194236 63 C 0.650186 64 O -0.447735 65 O -0.460586 66 C 0.288184 70 K 0.660973 Electronic spatial extent (au): = 21921.4885 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1175 Y= -0.9836 Z= 3.9211 Tot= 4.1942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -173.3986 YY= -218.9997 ZZ= -202.9459 XY= -3.2035 XZ= -4.9355 YZ= 3.5238 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 25.0494 YY= -20.5516 ZZ= -4.4978 XY= -3.2035 XZ= -4.9355 YZ= 3.5238 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 219.4438 YYY= -77.7935 ZZZ= 89.6048 XYY= -13.5457 XXY= -15.0377 XXZ= 71.6671 XZZ= -38.6560 YZZ= 53.8084 YYZ= -20.4565 XYZ= -7.0677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15782.1254 YYYY= -4425.2975 ZZZZ= -3040.8108 XXXY= -229.1992 XXXZ= 391.0642 YYYX= 20.9512 YYYZ= -453.5965 ZZZX= 171.6114 ZZZY= -448.0018 XXYY= -4357.6860 XXZZ= -3406.3847 YYZZ= -1279.0875 XXYZ= -208.8288 YYXZ= 126.9082 ZZXY= 17.1347 N-N= 5.915540083839D+03 E-N=-1.830910425102D+04 KE= 2.752506913664D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 22 22:03:02 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 Wed Oct 22 22:03:02 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 Wed Oct 22 22:03:02 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 Wed Oct 22 22:03:54 2014, MaxMem= 1048576000 cpu: 412.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.39666351D-01-3.86962999D-01 1.54267374D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001720964 -0.004077031 0.007442352 2 6 0.022747177 -0.007836718 0.021217730 3 6 -0.001761979 -0.018108393 -0.004633213 4 6 -0.005469036 -0.006363192 -0.012991444 5 6 -0.006783397 0.009880356 -0.005960676 6 1 -0.001367373 0.013243299 0.011977706 7 1 0.016618104 0.004402327 0.003057960 8 1 0.009069258 -0.001175423 0.002091413 9 1 -0.006116791 0.004791627 -0.012369980 10 8 -0.039212389 0.024818770 0.020246442 11 8 0.014939801 -0.016856048 -0.027296238 12 8 -0.009351747 -0.004626916 -0.004916609 13 1 0.001395949 0.023020707 -0.004614410 14 8 -0.012821514 -0.009656098 -0.002535720 15 1 0.010064915 0.000172673 0.020108445 16 6 0.004092973 0.046576333 0.010831617 17 8 0.001889082 -0.025238988 -0.006532217 18 8 -0.007395727 -0.015025040 -0.032558667 19 6 0.002752397 -0.003716653 0.019494767 20 1 0.000365000 -0.007181469 0.002980085 21 1 0.000597289 0.000882462 0.000138435 22 1 -0.001387945 -0.002108493 0.002806922 23 6 -0.002001720 -0.005052171 -0.016839650 24 6 0.002536932 0.010507048 0.021045241 25 6 -0.002153031 0.001346300 0.003346588 26 6 -0.001091378 0.003169913 -0.003943566 27 6 0.000930340 -0.005594811 -0.024009683 28 1 -0.008638469 0.003565739 0.007636878 29 1 -0.007816252 0.008776282 -0.006917153 30 1 0.006260470 0.008747961 0.011330728 31 1 0.025276546 0.003454992 0.012928307 32 1 -0.001290868 -0.006778734 -0.017393870 33 8 -0.021573297 -0.000944848 -0.002380905 34 8 0.019773826 -0.011245513 0.011703976 35 8 -0.007476657 0.005813372 -0.010447362 36 1 0.016397966 -0.004812978 0.001926310 37 8 -0.015410007 0.017929801 0.006632118 38 1 0.004960887 -0.022603561 -0.000593409 39 6 -0.005012807 0.028006227 -0.011456380 40 8 0.009721521 -0.036518643 0.011501306 41 8 -0.002781500 -0.014607160 0.006106101 42 6 0.003350637 0.011790422 -0.006640391 43 1 -0.000438250 -0.000391910 0.002184928 44 1 -0.000540645 -0.001926615 -0.000964980 45 1 -0.005553531 0.004614477 -0.000548291 46 6 0.011780988 0.002299681 -0.004551316 47 6 0.000901490 0.015867061 0.015239889 48 6 0.007842235 -0.017130477 0.005420534 49 6 0.005147991 -0.013035642 -0.006876583 50 6 -0.004134549 -0.000669030 -0.014187519 51 1 -0.008325003 -0.000939930 0.013520012 52 1 -0.013567319 0.009125372 0.004638126 53 1 0.009541191 0.016819588 0.001419852 54 1 -0.001079149 0.001316781 0.015292039 55 1 -0.000196955 -0.002503145 -0.011631921 56 8 -0.029476709 -0.014867153 0.014683164 57 8 0.002587799 -0.000187083 -0.005357695 58 1 0.022333211 -0.007057651 -0.012639824 59 8 0.007401659 -0.005265694 -0.004095795 60 1 -0.006619406 0.017054730 -0.012128897 61 8 -0.003534630 -0.010107831 -0.001648364 62 1 0.001313624 0.014025469 0.016742725 63 6 -0.036667229 0.038198658 -0.001594219 64 8 0.015789312 -0.023310183 -0.001573302 65 8 0.011233518 -0.012825874 -0.034713539 66 6 0.003542635 -0.005391625 0.021719721 67 1 -0.001502701 0.002367500 -0.000264546 68 1 -0.001851623 -0.001578498 0.000518300 69 1 0.004750866 -0.004505417 0.005111572 70 19 0.004214962 -0.000763292 -0.005233951 ------------------------------------------------------------------- Cartesian Forces: Max 0.046576333 RMS 0.012664675 Leave Link 716 at Wed Oct 22 22:03:54 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.064776101 RMS 0.010616417 Search for a local minimum. Step number 1 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10616D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00256 0.00297 0.00312 0.00325 0.00430 Eigenvalues --- 0.00449 0.00698 0.00698 0.00793 0.00928 Eigenvalues --- 0.01044 0.01158 0.01325 0.01353 0.01380 Eigenvalues --- 0.01478 0.01512 0.01530 0.01560 0.01579 Eigenvalues --- 0.01579 0.01581 0.01584 0.01650 0.01652 Eigenvalues --- 0.01661 0.01679 0.01764 0.01804 0.01870 Eigenvalues --- 0.02138 0.02178 0.02217 0.02320 0.02872 Eigenvalues --- 0.02918 0.03217 0.03300 0.03446 0.03853 Eigenvalues --- 0.03957 0.04163 0.04331 0.04425 0.04460 Eigenvalues --- 0.04484 0.04602 0.04609 0.04670 0.04716 Eigenvalues --- 0.04767 0.04772 0.04870 0.05081 0.05107 Eigenvalues --- 0.05356 0.05675 0.05776 0.05957 0.06168 Eigenvalues --- 0.06263 0.06654 0.06724 0.06863 0.07113 Eigenvalues --- 0.07142 0.07213 0.07472 0.07816 0.07822 Eigenvalues --- 0.08387 0.09972 0.10003 0.10048 0.10133 Eigenvalues --- 0.10343 0.10516 0.10966 0.10997 0.11019 Eigenvalues --- 0.11023 0.11165 0.11492 0.12998 0.13135 Eigenvalues --- 0.13231 0.15630 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16105 Eigenvalues --- 0.16130 0.16641 0.17220 0.18142 0.18142 Eigenvalues --- 0.18280 0.18952 0.19078 0.19277 0.19399 Eigenvalues --- 0.19826 0.19949 0.20878 0.21250 0.21282 Eigenvalues --- 0.24000 0.24691 0.24929 0.24993 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25555 0.25601 0.26167 0.26261 0.26297 Eigenvalues --- 0.26687 0.26705 0.27008 0.28648 0.29119 Eigenvalues --- 0.30439 0.31005 0.31380 0.31467 0.31514 Eigenvalues --- 0.31587 0.31708 0.31781 0.31823 0.31925 Eigenvalues --- 0.31964 0.31979 0.31999 0.32092 0.32596 Eigenvalues --- 0.34004 0.34042 0.34103 0.34136 0.34196 Eigenvalues --- 0.34218 0.34240 0.34332 0.34393 0.34404 Eigenvalues --- 0.39291 0.39424 0.40970 0.41316 0.41629 Eigenvalues --- 0.41670 0.42545 0.43048 0.44004 0.44237 Eigenvalues --- 0.44242 0.44260 0.44295 0.45096 0.45123 Eigenvalues --- 0.45233 0.45458 0.46239 0.46536 0.47055 Eigenvalues --- 0.51698 0.52299 0.52882 0.54898 0.57189 Eigenvalues --- 0.57239 0.57519 0.57591 0.57804 0.58005 Eigenvalues --- 0.58163 0.96550 0.96611 0.98536 RFO step: Lambda=-1.26331810D-01 EMin= 2.56108536D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.23780499 RMS(Int)= 0.00595346 Iteration 2 RMS(Cart)= 0.02224714 RMS(Int)= 0.00015011 Iteration 3 RMS(Cart)= 0.00015810 RMS(Int)= 0.00014116 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014116 ITry= 1 IFail=0 DXMaxC= 1.04D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53202 -0.00892 0.00000 -0.00789 -0.00801 2.52401 R2 2.61447 -0.01193 0.00000 -0.01150 -0.01150 2.60298 R3 2.83066 -0.00612 0.00000 -0.00802 -0.00802 2.82264 R4 2.94649 0.00481 0.00000 0.00785 0.00796 2.95445 R5 2.10882 -0.01263 0.00000 -0.01677 -0.01677 2.09205 R6 2.68388 0.03248 0.00000 0.03551 0.03562 2.71949 R7 2.66145 0.02645 0.00000 0.02753 0.02753 2.68898 R8 2.94583 -0.00223 0.00000 -0.00359 -0.00355 2.94228 R9 2.10982 -0.01465 0.00000 -0.01947 -0.01947 2.09035 R10 2.65165 0.01367 0.00000 0.01402 0.01402 2.66567 R11 2.84241 0.00388 0.00000 0.00449 0.00435 2.84676 R12 2.10910 -0.01409 0.00000 -0.01871 -0.01871 2.09039 R13 2.65133 0.01912 0.00000 0.01960 0.01960 2.67094 R14 2.07157 -0.00808 0.00000 -0.01024 -0.01024 2.06133 R15 2.69398 0.01219 0.00000 0.01331 0.01331 2.70728 R16 1.79937 0.02253 0.00000 0.01911 0.01911 1.81848 R17 1.79422 0.02214 0.00000 0.01862 0.01862 1.81283 R18 2.58190 0.00814 0.00000 0.00749 0.00749 2.58939 R19 2.29231 0.00720 0.00000 0.00384 0.00384 2.29614 R20 2.66450 0.02686 0.00000 0.02809 0.02809 2.69259 R21 2.06672 -0.00146 0.00000 -0.00183 -0.00183 2.06488 R22 2.07000 -0.00103 0.00000 -0.00130 -0.00130 2.06870 R23 2.07260 -0.00048 0.00000 -0.00061 -0.00061 2.07199 R24 2.93219 -0.01865 0.00000 -0.03105 -0.03100 2.90119 R25 2.11381 -0.01112 0.00000 -0.01485 -0.01485 2.09897 R26 2.70008 0.00073 0.00000 0.00163 0.00157 2.70165 R27 2.90742 -0.00889 0.00000 -0.01275 -0.01275 2.89468 R28 2.93488 -0.00706 0.00000 -0.01152 -0.01137 2.92351 R29 2.11994 -0.01384 0.00000 -0.01862 -0.01862 2.10132 R30 2.67012 0.01392 0.00000 0.01699 0.01696 2.68708 R31 2.63531 0.01483 0.00000 0.01485 0.01485 2.65016 R32 2.96563 0.00118 0.00000 0.00229 0.00229 2.96791 R33 2.11247 -0.01236 0.00000 -0.01648 -0.01648 2.09599 R34 2.66103 0.01185 0.00000 0.01233 0.01233 2.67336 R35 2.94777 -0.00801 0.00000 -0.01185 -0.01196 2.93581 R36 2.11742 -0.01364 0.00000 -0.01830 -0.01830 2.09912 R37 2.66172 0.01183 0.00000 0.01232 0.01232 2.67404 R38 2.13796 -0.02800 0.00000 -0.03849 -0.03849 2.09946 R39 2.69804 -0.00423 0.00000 -0.00464 -0.00464 2.69340 R40 1.79895 0.01648 0.00000 0.01397 0.01397 1.81292 R41 1.79125 0.02274 0.00000 0.01903 0.01903 1.81027 R42 2.57064 -0.01354 0.00000 -0.01224 -0.01224 2.55840 R43 2.30053 -0.00002 0.00000 -0.00001 -0.00001 2.30052 R44 6.31151 -0.00476 0.00000 -0.01992 -0.01992 6.29159 R45 2.67610 0.01515 0.00000 0.01612 0.01612 2.69222 R46 2.06963 -0.00152 0.00000 -0.00192 -0.00192 2.06772 R47 2.07323 -0.00122 0.00000 -0.00155 -0.00155 2.07167 R48 2.06654 -0.00220 0.00000 -0.00277 -0.00277 2.06377 R49 2.95505 -0.01437 0.00000 -0.02033 -0.02038 2.93467 R50 2.11829 -0.01489 0.00000 -0.01999 -0.01999 2.09830 R51 2.68958 -0.00247 0.00000 -0.00196 -0.00195 2.68763 R52 2.89755 -0.00490 0.00000 -0.00696 -0.00696 2.89059 R53 2.95566 -0.00025 0.00000 -0.00193 -0.00188 2.95378 R54 2.10676 -0.00979 0.00000 -0.01296 -0.01296 2.09380 R55 2.65695 0.02260 0.00000 0.02304 0.02307 2.68002 R56 2.62960 0.01576 0.00000 0.01564 0.01564 2.64524 R57 2.93984 -0.00408 0.00000 -0.00669 -0.00668 2.93317 R58 2.10846 -0.01358 0.00000 -0.01802 -0.01802 2.09045 R59 2.64747 0.01663 0.00000 0.01695 0.01695 2.66442 R60 2.95239 -0.00246 0.00000 -0.00343 -0.00347 2.94891 R61 2.11607 -0.01580 0.00000 -0.02116 -0.02116 2.09491 R62 2.65006 0.01232 0.00000 0.01261 0.01261 2.66267 R63 2.11170 -0.01476 0.00000 -0.01967 -0.01967 2.09203 R64 1.79255 0.02625 0.00000 0.02200 0.02200 1.81455 R65 1.79660 0.02125 0.00000 0.01794 0.01794 1.81454 R66 1.79599 0.02172 0.00000 0.01831 0.01831 1.81430 R67 2.57614 0.01214 0.00000 0.01107 0.01107 2.58721 R68 2.30027 0.00683 0.00000 0.00370 0.00370 2.30398 R69 2.66166 0.02763 0.00000 0.02877 0.02877 2.69044 R70 2.07102 -0.00234 0.00000 -0.00297 -0.00297 2.06805 R71 2.06926 -0.00208 0.00000 -0.00263 -0.00263 2.06663 R72 2.06774 -0.00046 0.00000 -0.00058 -0.00058 2.06716 A1 2.16140 0.00288 0.00000 0.00222 0.00214 2.16354 A2 2.16696 0.01125 0.00000 0.01886 0.01889 2.18585 A3 1.95482 -0.01414 0.00000 -0.02110 -0.02107 1.93375 A4 1.93953 0.00355 0.00000 -0.00227 -0.00269 1.93684 A5 2.06416 -0.02407 0.00000 -0.03789 -0.03790 2.02626 A6 2.09839 -0.00778 0.00000 -0.01043 -0.01006 2.08833 A7 1.80744 0.00303 0.00000 0.00015 -0.00027 1.80717 A8 1.89135 -0.00145 0.00000 -0.00358 -0.00376 1.88759 A9 1.62261 0.03077 0.00000 0.06235 0.06234 1.68495 A10 1.93392 0.00754 0.00000 0.01283 0.01294 1.94687 A11 1.88844 -0.00479 0.00000 -0.00976 -0.00976 1.87868 A12 1.98460 0.00284 0.00000 0.00658 0.00656 1.99116 A13 1.92713 -0.00465 0.00000 -0.01320 -0.01325 1.91388 A14 1.94835 -0.00945 0.00000 -0.01942 -0.01938 1.92897 A15 1.77414 0.00810 0.00000 0.02260 0.02254 1.79669 A16 1.90977 0.00670 0.00000 0.00809 0.00813 1.91789 A17 1.91676 -0.00781 0.00000 -0.02044 -0.02042 1.89635 A18 1.95718 0.00035 0.00000 0.00469 0.00465 1.96182 A19 1.93136 -0.00167 0.00000 -0.00399 -0.00397 1.92739 A20 1.96937 -0.00403 0.00000 -0.00434 -0.00442 1.96495 A21 1.77586 0.00582 0.00000 0.01503 0.01507 1.79093 A22 2.09835 -0.00638 0.00000 -0.01421 -0.01445 2.08390 A23 2.12388 -0.00170 0.00000 -0.00295 -0.00285 2.12103 A24 2.06083 0.00811 0.00000 0.01728 0.01739 2.07822 A25 2.05810 0.01428 0.00000 0.02414 0.02419 2.08229 A26 2.09664 0.04669 0.00000 0.07348 0.07348 2.17012 A27 1.89301 0.00912 0.00000 0.01887 0.01887 1.91188 A28 1.88925 0.00632 0.00000 0.01308 0.01308 1.90233 A29 2.17980 -0.03787 0.00000 -0.05970 -0.05975 2.12005 A30 2.20148 -0.02232 0.00000 -0.03524 -0.03527 2.16621 A31 1.90129 0.06004 0.00000 0.09438 0.09432 1.99561 A32 2.09560 0.00841 0.00000 0.01323 0.01323 2.10883 A33 1.79730 0.01150 0.00000 0.02433 0.02426 1.82156 A34 1.96880 -0.00356 0.00000 -0.00787 -0.00788 1.96092 A35 1.92921 0.00433 0.00000 0.00885 0.00878 1.93799 A36 1.92437 -0.00443 0.00000 -0.00910 -0.00910 1.91527 A37 1.92302 -0.00432 0.00000 -0.00782 -0.00795 1.91507 A38 1.91812 -0.00293 0.00000 -0.00700 -0.00701 1.91111 A39 1.89598 -0.00082 0.00000 -0.00209 -0.00197 1.89401 A40 1.97660 -0.00772 0.00000 -0.01999 -0.02002 1.95658 A41 1.97953 0.00519 0.00000 0.00800 0.00796 1.98749 A42 1.86213 0.00865 0.00000 0.02656 0.02657 1.88870 A43 1.88984 -0.00493 0.00000 -0.01127 -0.01130 1.87854 A44 1.85455 -0.00008 0.00000 0.00020 0.00027 1.85481 A45 1.89701 -0.00874 0.00000 -0.02671 -0.02678 1.87023 A46 1.98646 -0.00941 0.00000 -0.01951 -0.01968 1.96678 A47 2.12770 0.00854 0.00000 0.02147 0.02150 2.14920 A48 1.96503 0.00460 0.00000 0.00965 0.00898 1.97401 A49 1.71969 0.00027 0.00000 0.00316 0.00332 1.72302 A50 1.75120 0.00751 0.00000 0.01871 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0.00081 0.00000 0.00084 0.00076 1.20024 D179 -1.02072 0.00043 0.00000 0.00441 0.00447 -1.01624 D180 -3.06695 -0.00067 0.00000 -0.00288 -0.00286 -3.06981 D181 0.04178 0.00157 0.00000 0.00660 0.00705 0.04883 D182 -3.11617 -0.00280 0.00000 -0.01150 -0.01195 -3.12812 D183 -0.86763 0.00071 0.00000 0.00053 0.00050 -0.86714 D184 1.30033 -0.00297 0.00000 -0.00908 -0.00913 1.29120 D185 -2.93328 -0.00036 0.00000 -0.00237 -0.00229 -2.93557 Item Value Threshold Converged? Maximum Force 0.064776 0.000450 NO RMS Force 0.010616 0.000300 NO Maximum Displacement 1.039530 0.001800 NO RMS Displacement 0.252168 0.001200 NO Predicted change in Energy=-6.253015D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:03:54 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 -4.141761 0.673522 1.050832 2 6 0 -3.053248 -1.370929 0.313110 3 6 0 -4.306941 -1.607271 -0.590610 4 6 0 -5.599676 -1.038431 0.064721 5 6 0 -5.346783 0.358588 0.568450 6 1 0 -4.413389 -2.698461 -0.737487 7 1 0 -6.407744 -1.036163 -0.690708 8 1 0 -6.152518 1.092462 0.522825 9 1 0 -2.901127 -2.218249 1.009172 10 8 0 -3.106716 -0.225683 1.182904 11 8 0 -1.801147 -1.060171 -0.287265 12 8 0 -4.166315 -1.123371 -1.908142 13 1 0 -4.250159 -0.164733 -1.909638 14 8 0 -6.116041 -1.891443 1.066436 15 1 0 -5.514959 -1.894712 1.814077 16 6 0 -3.723967 2.033573 1.505567 17 8 0 -3.253743 2.250585 2.774174 18 8 0 -3.710927 3.016696 0.791645 19 6 0 -3.194918 1.188913 3.722649 20 1 0 -3.068872 1.691461 4.684691 21 1 0 -4.111648 0.590719 3.735347 22 1 0 -2.334868 0.536558 3.530418 23 6 0 -0.374656 -0.606386 -2.129975 24 6 0 1.008351 -1.230778 -0.244727 25 6 0 0.940657 -2.689316 -0.756062 26 6 0 -0.515684 -2.947851 -1.284134 27 6 0 -1.323866 -1.639951 -1.507305 28 1 0 0.046657 -1.032672 -3.065114 29 1 0 1.161311 -3.359921 0.099401 30 1 0 -0.451641 -3.453609 -2.271046 31 1 0 -2.176471 -1.819250 -2.196661 32 1 0 0.329597 -1.159123 0.633133 33 8 0 0.710973 -0.279628 -1.259027 34 8 0 2.159250 -0.672554 0.330213 35 8 0 1.812466 -2.962125 -1.836269 36 1 0 2.688703 -3.123359 -1.480496 37 8 0 -1.247511 -3.751425 -0.378025 38 1 0 -0.952917 -4.655770 -0.492270 39 6 0 -1.051529 0.720149 -2.488514 40 8 0 -0.152618 1.653825 -2.879799 41 8 0 -2.240818 0.973492 -2.429979 42 6 0 -0.633474 2.951893 -3.216637 43 1 0 -1.278617 2.917090 -4.099716 44 1 0 -1.181103 3.417874 -2.389112 45 1 0 0.279849 3.511403 -3.429886 46 6 0 3.792268 1.007736 0.027909 47 6 0 6.021449 0.448398 0.686092 48 6 0 5.897472 -0.856095 -0.166034 49 6 0 4.476457 -1.467848 -0.040777 50 6 0 3.366421 -0.427005 -0.386642 51 1 0 4.207192 1.529827 -0.859891 52 1 0 6.635981 -1.595263 0.197214 53 1 0 4.405416 -2.328920 -0.735364 54 1 0 3.191246 -0.432682 -1.479734 55 1 0 6.495025 0.248376 1.667602 56 8 0 4.771349 1.004398 1.059481 57 8 0 6.638724 1.499785 -0.001655 58 1 0 7.508205 1.221799 -0.299562 59 8 0 6.285808 -0.680964 -1.510092 60 1 0 5.763695 0.022134 -1.903869 61 8 0 4.294098 -2.084883 1.212766 62 1 0 4.274580 -1.404122 1.889488 63 6 0 2.579332 1.817931 0.488508 64 8 0 2.073421 1.824531 1.760682 65 8 0 1.934162 2.508430 -0.281848 66 6 0 2.665970 1.105558 2.837221 67 1 0 2.869924 0.062162 2.577678 68 1 0 3.583998 1.593635 3.176336 69 1 0 1.912294 1.148134 3.628904 70 19 0 -0.684851 2.046004 0.543370 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1485947 0.0575651 0.0523367 Leave Link 202 at Wed Oct 22 22:03:54 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 5960.8637636566 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 Wed Oct 22 22:03:54 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= 1.02D-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= 630 631 631 633 634 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:03:56 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 Wed Oct 22 22:03:56 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_input0081-185347/Gau-62841.chk" B after Tr= 0.003662 0.003235 -0.023645 Rot= 0.999994 0.003321 -0.000134 0.000471 Ang= 0.38 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -2771.74156162456 Leave Link 401 at Wed Oct 22 22:04:08 2014, MaxMem= 1048576000 cpu: 95.9 (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= -2771.79052459155 DIIS: error= 4.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.79052459155 IErMin= 1 ErrMin= 4.15D-03 ErrMax= 4.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-02 BMatP= 6.56D-02 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.935 Goal= None Shift= 0.000 GapD= 0.935 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.80D-04 MaxDP=3.67D-02 OVMax= 6.09D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.79D-04 CP: 9.98D-01 E= -2771.90759186617 Delta-E= -0.117067274614 Rises=F Damp=F DIIS: error= 1.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.90759186617 IErMin= 2 ErrMin= 1.17D-03 ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-03 BMatP= 6.56D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: 0.109D-02 0.999D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.108D-02 0.999D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.17D-04 MaxDP=2.56D-02 DE=-1.17D-01 OVMax= 3.52D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.16D-04 CP: 9.98D-01 1.03D+00 E= -2771.90231592006 Delta-E= 0.005275946105 Rises=F Damp=F DIIS: error= 2.74D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.90759186617 IErMin= 2 ErrMin= 1.17D-03 ErrMax= 2.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-02 BMatP= 3.35D-03 IDIUse=3 WtCom= 1.60D-01 WtEn= 8.40D-01 Coeff-Com: -0.461D-01 0.688D+00 0.358D+00 Coeff-En: 0.000D+00 0.707D+00 0.293D+00 Coeff: -0.739D-02 0.704D+00 0.304D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=1.62D-02 DE= 5.28D-03 OVMax= 2.41D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.54D-05 CP: 9.98D-01 1.06D+00 4.76D-01 E= -2771.91088732561 Delta-E= -0.008571405546 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.91088732561 IErMin= 4 ErrMin= 2.11D-04 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-04 BMatP= 3.35D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: -0.257D-01 0.304D+00 0.130D+00 0.592D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.256D-01 0.304D+00 0.129D+00 0.592D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.65D-05 MaxDP=1.59D-03 DE=-8.57D-03 OVMax= 1.69D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.00D-05 CP: 9.98D-01 1.07D+00 4.30D-01 7.32D-01 E= -2771.91101556010 Delta-E= -0.000128234489 Rises=F Damp=F DIIS: error= 9.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.91101556010 IErMin= 5 ErrMin= 9.55D-05 ErrMax= 9.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-05 BMatP= 1.72D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-02 0.578D-01 0.134D-01 0.329D+00 0.607D+00 Coeff: -0.633D-02 0.578D-01 0.134D-01 0.329D+00 0.607D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=8.51D-06 MaxDP=7.07D-04 DE=-1.28D-04 OVMax= 8.13D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.00D-06 CP: 9.98D-01 1.07D+00 4.33D-01 8.22D-01 7.89D-01 E= -2771.91103958714 Delta-E= -0.000024027044 Rises=F Damp=F DIIS: error= 3.06D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.91103958714 IErMin= 6 ErrMin= 3.06D-05 ErrMax= 3.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-06 BMatP= 3.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02 0.608D-02-0.313D-02 0.128D+00 0.318D+00 0.552D+00 Coeff: -0.133D-02 0.608D-02-0.313D-02 0.128D+00 0.318D+00 0.552D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.05D-06 MaxDP=2.38D-04 DE=-2.40D-05 OVMax= 3.39D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.20D-06 CP: 9.98D-01 1.07D+00 4.35D-01 8.38D-01 8.27D-01 CP: 7.08D-01 E= -2771.91104165896 Delta-E= -0.000002071820 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.91104165896 IErMin= 7 ErrMin= 1.55D-05 ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-07 BMatP= 2.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-03-0.658D-02-0.425D-02 0.220D-01 0.894D-01 0.327D+00 Coeff-Com: 0.572D+00 Coeff: 0.273D-03-0.658D-02-0.425D-02 0.220D-01 0.894D-01 0.327D+00 Coeff: 0.572D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=1.60D-04 DE=-2.07D-06 OVMax= 1.66D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.17D-07 CP: 9.98D-01 1.07D+00 4.36D-01 8.43D-01 8.39D-01 CP: 7.86D-01 7.11D-01 E= -2771.91104202805 Delta-E= -0.000000369095 Rises=F Damp=F DIIS: error= 8.50D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.91104202805 IErMin= 8 ErrMin= 8.50D-06 ErrMax= 8.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 5.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-03-0.529D-02-0.244D-02-0.209D-02 0.177D-01 0.145D+00 Coeff-Com: 0.385D+00 0.462D+00 Coeff: 0.356D-03-0.529D-02-0.244D-02-0.209D-02 0.177D-01 0.145D+00 Coeff: 0.385D+00 0.462D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.19D-07 MaxDP=4.52D-05 DE=-3.69D-07 OVMax= 7.58D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.44D-07 CP: 9.98D-01 1.07D+00 4.36D-01 8.43D-01 8.44D-01 CP: 8.03D-01 7.77D-01 6.38D-01 E= -2771.91104212300 Delta-E= -0.000000094949 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.91104212300 IErMin= 9 ErrMin= 1.68D-06 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-09 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-03-0.146D-02-0.509D-03-0.411D-02-0.501D-02 0.178D-01 Coeff-Com: 0.945D-01 0.218D+00 0.681D+00 Coeff: 0.123D-03-0.146D-02-0.509D-03-0.411D-02-0.501D-02 0.178D-01 Coeff: 0.945D-01 0.218D+00 0.681D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=1.35D-05 DE=-9.49D-08 OVMax= 2.31D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 9.98D-01 1.07D+00 4.36D-01 8.44D-01 8.45D-01 CP: 8.10D-01 8.00D-01 7.03D-01 8.63D-01 E= -2771.91104212824 Delta-E= -0.000000005239 Rises=F Damp=F DIIS: error= 7.77D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.91104212824 IErMin=10 ErrMin= 7.77D-07 ErrMax= 7.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 5.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-04-0.429D-04 0.610D-04-0.197D-02-0.529D-02-0.102D-01 Coeff-Com: -0.679D-03 0.562D-01 0.370D+00 0.592D+00 Coeff: 0.178D-04-0.429D-04 0.610D-04-0.197D-02-0.529D-02-0.102D-01 Coeff: -0.679D-03 0.562D-01 0.370D+00 0.592D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=6.23D-08 MaxDP=6.05D-06 DE=-5.24D-09 OVMax= 8.17D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.14D-08 CP: 9.98D-01 1.07D+00 4.36D-01 8.44D-01 8.46D-01 CP: 8.11D-01 8.04D-01 7.25D-01 9.27D-01 7.49D-01 E= -2771.91104212953 Delta-E= -0.000000001286 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.91104212953 IErMin=11 ErrMin= 3.13D-07 ErrMax= 3.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-05 0.139D-03 0.895D-04-0.651D-03-0.241D-02-0.771D-02 Coeff-Com: -0.110D-01 0.718D-02 0.135D+00 0.341D+00 0.539D+00 Coeff: -0.342D-05 0.139D-03 0.895D-04-0.651D-03-0.241D-02-0.771D-02 Coeff: -0.110D-01 0.718D-02 0.135D+00 0.341D+00 0.539D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=2.04D-06 DE=-1.29D-09 OVMax= 3.22D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 9.98D-01 1.07D+00 4.36D-01 8.44D-01 8.46D-01 CP: 8.11D-01 8.05D-01 7.28D-01 9.44D-01 7.87D-01 CP: 6.41D-01 E= -2771.91104212947 Delta-E= 0.000000000055 Rises=F Damp=F DIIS: error= 8.89D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2771.91104212953 IErMin=12 ErrMin= 8.89D-08 ErrMax= 8.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 1.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-05 0.859D-04 0.461D-04-0.167D-03-0.809D-03-0.331D-02 Coeff-Com: -0.613D-02-0.200D-02 0.376D-01 0.133D+00 0.312D+00 0.529D+00 Coeff: -0.395D-05 0.859D-04 0.461D-04-0.167D-03-0.809D-03-0.331D-02 Coeff: -0.613D-02-0.200D-02 0.376D-01 0.133D+00 0.312D+00 0.529D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=7.52D-09 MaxDP=6.97D-07 DE= 5.46D-11 OVMax= 1.70D-06 SCF Done: E(RB3LYP) = -2771.91104213 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0072 KE= 2.752152202711D+03 PE=-1.839971251301D+04 EE= 6.914785504514D+03 Leave Link 502 at Wed Oct 22 22:07:36 2014, MaxMem= 1048576000 cpu: 1657.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 22:07:36 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 Wed Oct 22 22:07:36 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 Wed Oct 22 22:08:29 2014, MaxMem= 1048576000 cpu: 422.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.29799017D-01-3.70416309D-01 1.27005456D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001574732 -0.004293887 0.003546401 2 6 0.017116701 -0.003843452 0.009621434 3 6 -0.001303408 -0.007041321 -0.008069004 4 6 -0.003764913 -0.006539084 -0.003772456 5 6 -0.005369794 0.005149937 -0.005804112 6 1 0.000172619 0.007588991 0.007615333 7 1 0.011193866 0.001555555 0.000778922 8 1 0.005483677 -0.000684919 0.001119681 9 1 -0.004427835 0.003279322 -0.008182731 10 8 -0.013560701 0.009218924 0.006996308 11 8 -0.000071613 -0.005724629 -0.011778917 12 8 -0.002268358 -0.003162459 -0.000095180 13 1 0.004723795 0.010310781 -0.001766815 14 8 -0.007312530 -0.005674274 -0.000006585 15 1 0.005587870 0.000529601 0.009990565 16 6 0.005280437 0.028226207 0.015070460 17 8 -0.001489217 -0.012125698 -0.016665238 18 8 -0.002109333 -0.010064006 -0.010878290 19 6 0.001955426 -0.005100405 0.012580553 20 1 -0.000936486 -0.002961624 0.000212981 21 1 0.000040686 0.001320965 -0.000491221 22 1 -0.001830374 0.000534725 0.000625087 23 6 0.000933532 -0.003536014 -0.010469090 24 6 0.002911448 0.011061232 0.012361162 25 6 0.002236958 0.001684446 0.001246756 26 6 -0.002466536 -0.000319244 0.000795906 27 6 -0.007643805 -0.004772428 -0.011383825 28 1 -0.003793754 0.001750852 0.004898347 29 1 -0.005171609 0.004472039 -0.004451424 30 1 0.005619469 0.005452268 0.006651897 31 1 0.010419679 0.001268592 0.008051215 32 1 -0.002367713 -0.003189754 -0.013500568 33 8 -0.014001681 -0.001247988 0.000719148 34 8 0.011498028 -0.020191743 0.009594423 35 8 -0.004218893 0.005197819 -0.005619480 36 1 0.009651518 -0.002630850 0.002006567 37 8 -0.008646896 0.011430934 0.002741128 38 1 0.002360539 -0.011860484 0.000264413 39 6 -0.005623656 0.019364041 -0.008111391 40 8 0.003360642 -0.023347319 0.008599571 41 8 0.002954518 -0.006087385 0.003796120 42 6 0.001641442 0.008776057 -0.005428525 43 1 -0.000298792 -0.000546642 0.001391144 44 1 -0.000268803 -0.001641411 -0.000536105 45 1 -0.003398338 0.002264393 -0.000352265 46 6 0.012919836 0.005973611 -0.004508314 47 6 -0.000988031 0.012099902 0.007879340 48 6 0.005659935 -0.009686950 0.000891132 49 6 0.002087686 -0.010174229 -0.002935114 50 6 -0.003599782 0.001115144 -0.012561224 51 1 -0.006101094 -0.000395733 0.007880382 52 1 -0.009582959 0.004055466 0.002842475 53 1 0.003565512 0.010651482 -0.000242586 54 1 -0.001915829 -0.000298322 0.008777626 55 1 0.000727247 -0.000412249 -0.007798151 56 8 -0.010846684 -0.012796026 0.005856875 57 8 -0.000496704 0.000038337 0.000361582 58 1 0.010009034 -0.004156425 -0.006207412 59 8 0.002468102 -0.002725080 -0.002470732 60 1 -0.002913824 0.009442942 -0.005193158 61 8 -0.002107152 -0.004052077 0.001101010 62 1 0.000439295 0.006889751 0.008144541 63 6 -0.022114333 0.018396189 0.004398480 64 8 0.011687339 -0.005844638 -0.015217203 65 8 0.007938332 -0.007117945 -0.007585193 66 6 0.003204030 -0.005235288 0.016075260 67 1 -0.003071059 0.003059527 -0.000462152 68 1 -0.001974027 -0.000452250 -0.001163307 69 1 0.002298500 -0.001714853 0.000935167 70 19 0.001483552 -0.000510951 -0.002711624 ------------------------------------------------------------------- Cartesian Forces: Max 0.028226207 RMS 0.007423180 Leave Link 716 at Wed Oct 22 22:08:29 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 0.024163009 RMS 0.004775009 Search for a local minimum. Step number 2 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47750D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.16D-02 DEPred=-6.25D-02 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 5.0454D-01 1.1858D+00 Trust test= 8.25D-01 RLast= 3.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.00300 0.00313 0.00325 0.00430 Eigenvalues --- 0.00448 0.00727 0.00742 0.00792 0.00938 Eigenvalues --- 0.01053 0.01197 0.01334 0.01377 0.01401 Eigenvalues --- 0.01478 0.01501 0.01531 0.01560 0.01579 Eigenvalues --- 0.01579 0.01584 0.01643 0.01651 0.01660 Eigenvalues --- 0.01666 0.01680 0.01803 0.01831 0.01876 Eigenvalues --- 0.02138 0.02178 0.02217 0.02321 0.02888 Eigenvalues --- 0.02952 0.03218 0.03389 0.03483 0.03835 Eigenvalues --- 0.04141 0.04196 0.04420 0.04446 0.04505 Eigenvalues --- 0.04590 0.04628 0.04673 0.04752 0.04765 Eigenvalues --- 0.04864 0.04879 0.04922 0.05159 0.05194 Eigenvalues --- 0.05466 0.05755 0.05871 0.06101 0.06127 Eigenvalues --- 0.06284 0.06627 0.06771 0.06816 0.07144 Eigenvalues --- 0.07187 0.07248 0.07472 0.07793 0.07817 Eigenvalues --- 0.08155 0.09984 0.10049 0.10051 0.10056 Eigenvalues --- 0.10101 0.10697 0.10732 0.10833 0.10880 Eigenvalues --- 0.10893 0.11091 0.11498 0.12949 0.13135 Eigenvalues --- 0.13215 0.15201 0.15850 0.15967 0.15997 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 0.16085 Eigenvalues --- 0.16131 0.16644 0.17304 0.17794 0.18050 Eigenvalues --- 0.18252 0.18719 0.18876 0.19235 0.19443 Eigenvalues --- 0.19824 0.20169 0.20765 0.21232 0.21433 Eigenvalues --- 0.23627 0.24057 0.24689 0.24917 0.24988 Eigenvalues --- 0.24995 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25539 Eigenvalues --- 0.25573 0.26142 0.26245 0.26305 0.26663 Eigenvalues --- 0.26684 0.26948 0.28615 0.29092 0.30133 Eigenvalues --- 0.30985 0.31085 0.31411 0.31492 0.31554 Eigenvalues --- 0.31672 0.31742 0.31801 0.31879 0.31941 Eigenvalues --- 0.31972 0.31992 0.32082 0.32539 0.34003 Eigenvalues --- 0.34023 0.34083 0.34114 0.34196 0.34218 Eigenvalues --- 0.34235 0.34329 0.34391 0.34402 0.37216 Eigenvalues --- 0.39235 0.39400 0.41180 0.41336 0.41620 Eigenvalues --- 0.42032 0.42750 0.42919 0.43648 0.44123 Eigenvalues --- 0.44238 0.44289 0.44968 0.45075 0.45211 Eigenvalues --- 0.45414 0.46114 0.46439 0.46840 0.48473 Eigenvalues --- 0.51998 0.52735 0.54719 0.55516 0.57036 Eigenvalues --- 0.57325 0.57545 0.57693 0.57806 0.58101 Eigenvalues --- 0.58293 0.96554 0.96904 0.98738 RFO step: Lambda=-3.57621961D-02 EMin= 2.58108006D-03 Quartic linear search produced a step of 0.49178. Iteration 1 RMS(Cart)= 0.26389026 RMS(Int)= 0.01217564 Iteration 2 RMS(Cart)= 0.05416887 RMS(Int)= 0.00071205 Iteration 3 RMS(Cart)= 0.00117762 RMS(Int)= 0.00055781 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00055781 ITry= 1 IFail=0 DXMaxC= 1.46D+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 2.52401 -0.00210 -0.00394 -0.00077 -0.00476 2.51924 R2 2.60298 -0.00518 -0.00565 -0.00761 -0.01315 2.58983 R3 2.82264 0.00023 -0.00394 0.00549 0.00155 2.82419 R4 2.95445 -0.00435 0.00391 -0.02705 -0.02320 2.93125 R5 2.09205 -0.00826 -0.00824 -0.02383 -0.03208 2.05998 R6 2.71949 0.00986 0.01751 0.01310 0.03057 2.75006 R7 2.68898 -0.00105 0.01354 -0.01696 -0.00342 2.68556 R8 2.94228 -0.00302 -0.00175 -0.01313 -0.01465 2.92763 R9 2.09035 -0.00851 -0.00958 -0.02332 -0.03290 2.05745 R10 2.66567 0.00444 0.00690 0.00618 0.01307 2.67874 R11 2.84676 0.00292 0.00214 0.00867 0.01064 2.85740 R12 2.09039 -0.00870 -0.00920 -0.02451 -0.03371 2.05668 R13 2.67094 0.01081 0.00964 0.02227 0.03191 2.70284 R14 2.06133 -0.00456 -0.00504 -0.01171 -0.01675 2.04458 R15 2.70728 -0.00115 0.00654 -0.01051 -0.00396 2.70332 R16 1.81848 0.00986 0.00940 0.01472 0.02412 1.84260 R17 1.81283 0.01128 0.00916 0.01809 0.02724 1.84008 R18 2.58939 -0.00716 0.00368 -0.02220 -0.01852 2.57087 R19 2.29614 -0.00177 0.00189 -0.00397 -0.00209 2.29406 R20 2.69259 0.01319 0.01381 0.02586 0.03967 2.73226 R21 2.06488 -0.00129 -0.00090 -0.00386 -0.00476 2.06012 R22 2.06870 -0.00076 -0.00064 -0.00217 -0.00281 2.06589 R23 2.07199 -0.00187 -0.00030 -0.00681 -0.00711 2.06488 R24 2.90119 -0.00618 -0.01524 -0.01434 -0.02961 2.87158 R25 2.09897 -0.00623 -0.00730 -0.01687 -0.02417 2.07479 R26 2.70165 0.00273 0.00077 0.01139 0.01191 2.71356 R27 2.89468 -0.00066 -0.00627 0.00480 -0.00147 2.89320 R28 2.92351 -0.00708 -0.00559 -0.02751 -0.03279 2.89072 R29 2.10132 -0.00942 -0.00916 -0.02801 -0.03716 2.06416 R30 2.68708 0.00689 0.00834 0.01744 0.02570 2.71279 R31 2.65016 0.00531 0.00730 0.00799 0.01529 2.66545 R32 2.96791 -0.00099 0.00112 -0.00890 -0.00762 2.96029 R33 2.09599 -0.00716 -0.00811 -0.01967 -0.02778 2.06821 R34 2.67336 0.00561 0.00606 0.01072 0.01679 2.69015 R35 2.93581 -0.00573 -0.00588 -0.02202 -0.02803 2.90778 R36 2.09912 -0.00807 -0.00900 -0.02252 -0.03152 2.06760 R37 2.67404 0.00542 0.00606 0.01018 0.01623 2.69027 R38 2.09946 -0.01320 -0.01893 -0.03321 -0.05214 2.04732 R39 2.69340 -0.00057 -0.00228 0.00057 -0.00171 2.69169 R40 1.81292 0.01001 0.00687 0.01738 0.02425 1.83717 R41 1.81027 0.01189 0.00936 0.01919 0.02855 1.83882 R42 2.55840 -0.01038 -0.00602 -0.02078 -0.02680 2.53160 R43 2.30052 -0.00397 -0.00001 -0.00571 -0.00572 2.29480 R44 6.29159 -0.00251 -0.00980 -0.02416 -0.03396 6.25763 R45 2.69222 0.01001 0.00793 0.02278 0.03071 2.72293 R46 2.06772 -0.00093 -0.00094 -0.00246 -0.00341 2.06431 R47 2.07167 -0.00097 -0.00076 -0.00286 -0.00362 2.06805 R48 2.06377 -0.00161 -0.00136 -0.00458 -0.00594 2.05783 R49 2.93467 0.00314 -0.01002 0.02727 0.01729 2.95196 R50 2.09830 -0.00877 -0.00983 -0.02445 -0.03428 2.06402 R51 2.68763 -0.00004 -0.00096 0.00067 -0.00041 2.68722 R52 2.89059 0.00130 -0.00342 0.00994 0.00652 2.89711 R53 2.95378 -0.00070 -0.00093 -0.00124 -0.00218 2.95159 R54 2.09380 -0.00652 -0.00637 -0.01889 -0.02527 2.06853 R55 2.68002 0.00718 0.01135 0.01050 0.02177 2.70179 R56 2.64524 0.00398 0.00769 0.00368 0.01137 2.65661 R57 2.93317 -0.00420 -0.00328 -0.01577 -0.01903 2.91414 R58 2.09045 -0.00817 -0.00886 -0.02274 -0.03160 2.05885 R59 2.66442 0.00801 0.00834 0.01516 0.02350 2.68792 R60 2.94891 -0.00320 -0.00171 -0.01361 -0.01518 2.93374 R61 2.09491 -0.00835 -0.01041 -0.02198 -0.03238 2.06253 R62 2.66267 0.00720 0.00620 0.01501 0.02121 2.68389 R63 2.09203 -0.00836 -0.00967 -0.02269 -0.03237 2.05966 R64 1.81455 0.01219 0.01082 0.01860 0.02942 1.84398 R65 1.81454 0.01063 0.00882 0.01696 0.02578 1.84032 R66 1.81430 0.01062 0.00901 0.01675 0.02575 1.84006 R67 2.58721 -0.00437 0.00544 -0.01648 -0.01104 2.57617 R68 2.30398 -0.00344 0.00182 -0.00638 -0.00455 2.29943 R69 2.69044 0.01401 0.01415 0.02782 0.04197 2.73240 R70 2.06805 -0.00338 -0.00146 -0.01128 -0.01274 2.05531 R71 2.06663 -0.00222 -0.00129 -0.00699 -0.00829 2.05835 R72 2.06716 -0.00097 -0.00029 -0.00337 -0.00366 2.06350 A1 2.16354 0.00188 0.00105 0.00539 0.00598 2.16952 A2 2.18585 0.00785 0.00929 0.02860 0.03761 2.22346 A3 1.93375 -0.00976 -0.01036 -0.03436 -0.04492 1.88883 A4 1.93684 0.00080 -0.00132 -0.00240 -0.00384 1.93300 A5 2.02626 -0.00595 -0.01864 -0.00823 -0.02647 1.99979 A6 2.08833 -0.01443 -0.00495 -0.09102 -0.09539 1.99293 A7 1.80717 0.00087 -0.00013 0.02418 0.02277 1.82994 A8 1.88759 0.00613 -0.00185 0.04935 0.04506 1.93265 A9 1.68495 0.01599 0.03066 0.04923 0.07826 1.76321 A10 1.94687 0.00325 0.00636 0.01085 0.01697 1.96384 A11 1.87868 -0.00129 -0.00480 -0.00447 -0.00887 1.86981 A12 1.99116 -0.00412 0.00323 -0.03954 -0.03635 1.95482 A13 1.91388 -0.00335 -0.00652 -0.01478 -0.02149 1.89239 A14 1.92897 0.00128 -0.00953 0.02420 0.01516 1.94414 A15 1.79669 0.00403 0.01109 0.02361 0.03458 1.83126 A16 1.91789 0.00163 0.00400 -0.00273 0.00099 1.91889 A17 1.89635 -0.00482 -0.01004 -0.03920 -0.04942 1.84693 A18 1.96182 0.00144 0.00229 0.01687 0.01933 1.98116 A19 1.92739 -0.00041 -0.00195 -0.00096 -0.00329 1.92410 A20 1.96495 -0.00146 -0.00218 -0.00194 -0.00438 1.96057 A21 1.79093 0.00343 0.00741 0.02756 0.03532 1.82625 A22 2.08390 -0.00372 -0.00711 -0.01596 -0.02358 2.06033 A23 2.12103 -0.00154 -0.00140 -0.00862 -0.00987 2.11116 A24 2.07822 0.00526 0.00855 0.02471 0.03341 2.11163 A25 2.08229 0.00321 0.01190 0.00326 0.01455 2.09684 A26 2.17012 0.00073 0.03614 -0.04405 -0.00792 2.16220 A27 1.91188 0.00456 0.00928 0.01810 0.02738 1.93926 A28 1.90233 0.00201 0.00643 0.00406 0.01049 1.91282 A29 2.12005 -0.01486 -0.02938 -0.03726 -0.06795 2.05210 A30 2.16621 -0.00951 -0.01735 -0.02613 -0.04453 2.12168 A31 1.99561 0.02416 0.04639 0.05955 0.10439 2.10000 A32 2.10883 0.00555 0.00651 0.01941 0.02591 2.13475 A33 1.82156 0.00448 0.01193 0.01409 0.02595 1.84751 A34 1.96092 -0.00300 -0.00387 -0.01702 -0.02088 1.94004 A35 1.93799 0.00100 0.00432 0.00049 0.00468 1.94267 A36 1.91527 -0.00152 -0.00447 -0.00474 -0.00914 1.90613 A37 1.91507 -0.00071 -0.00391 0.00443 0.00030 1.91537 A38 1.91111 -0.00010 -0.00345 0.00334 -0.00015 1.91096 A39 1.89401 -0.00166 -0.00097 -0.01270 -0.01336 1.88064 A40 1.95658 -0.00394 -0.00984 -0.01596 -0.02596 1.93062 A41 1.98749 0.00500 0.00391 0.02600 0.02990 2.01739 A42 1.88870 0.00354 0.01307 0.01392 0.02670 1.91540 A43 1.87854 -0.00300 -0.00556 -0.01733 -0.02277 1.85577 A44 1.85481 0.00014 0.00013 0.00609 0.00671 1.86152 A45 1.87023 -0.00311 -0.01317 -0.01837 -0.03136 1.83887 A46 1.96678 -0.00480 -0.00968 -0.02302 -0.03276 1.93402 A47 2.14920 -0.01117 0.01057 -0.08278 -0.07137 2.07783 A48 1.97401 0.00028 0.00442 -0.00504 -0.00403 1.96998 A49 1.72302 0.00698 0.00163 0.07086 0.07122 1.79423 A50 1.76992 0.01349 0.00921 0.06986 0.07776 1.84768 A51 1.88273 -0.00017 -0.00399 0.00865 0.00426 1.88699 A52 1.88219 -0.00176 -0.00409 -0.00951 -0.01390 1.86829 A53 1.99020 -0.00016 0.00396 -0.01131 -0.00745 1.98275 A54 1.92226 -0.00328 -0.00730 -0.02554 -0.03310 1.88917 A55 1.85768 0.00333 0.00645 0.02226 0.02893 1.88660 A56 1.92808 0.00187 0.00456 0.01441 0.01924 1.94732 A57 1.97371 0.00188 0.00096 0.00508 0.00570 1.97940 A58 1.89676 -0.00291 -0.00417 -0.03303 -0.03700 1.85976 A59 1.93665 0.00219 0.00429 0.02233 0.02660 1.96325 A60 1.86051 -0.00030 -0.00072 0.00190 0.00116 1.86167 A61 1.87657 -0.00323 -0.00446 -0.01782 -0.02215 1.85442 A62 1.91790 0.00239 0.00411 0.02200 0.02627 1.94417 A63 1.85347 0.00150 -0.00267 0.00376 0.00129 1.85476 A64 1.97325 -0.00342 -0.00463 -0.01689 -0.02182 1.95143 A65 1.91565 0.00285 0.01191 0.00625 0.01811 1.93376 A66 1.87905 0.00073 0.00037 0.00104 0.00122 1.88027 A67 1.90866 -0.00240 -0.00674 0.00852 0.00157 1.91023 A68 1.93103 0.00067 0.00111 -0.00176 -0.00029 1.93074 A69 2.02693 0.00316 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-0.00366 0.69864 D32 -1.40909 0.00369 0.00439 0.03971 0.04368 -1.36540 D33 0.70145 0.00119 -0.00184 0.01241 0.01075 0.71220 D34 2.67119 0.00327 0.00248 0.03173 0.03393 2.70512 D35 -1.31661 0.00196 0.00487 0.05525 0.06014 -1.25648 D36 0.89379 0.00414 0.00816 0.05858 0.06645 0.96024 D37 2.93647 0.00300 0.00242 0.06502 0.06773 3.00420 D38 -0.59623 -0.00232 -0.00844 -0.03962 -0.04814 -0.64438 D39 2.53701 -0.00174 -0.00443 -0.02278 -0.02714 2.50987 D40 -2.68798 0.00286 0.00269 0.01132 0.01393 -2.67405 D41 0.44526 0.00344 0.00671 0.02816 0.03493 0.48020 D42 1.60491 -0.00025 -0.00396 -0.02097 -0.02511 1.57979 D43 -1.54504 0.00033 0.00005 -0.00412 -0.00411 -1.54915 D44 1.19908 0.00268 0.00600 0.02681 0.03259 1.23167 D45 -0.97817 0.00050 0.00055 0.01865 0.01925 -0.95892 D46 -3.05018 -0.00036 -0.00051 0.00427 0.00392 -3.04626 D47 2.66576 -0.00293 -0.01651 0.00830 -0.00820 2.65756 D48 -1.56073 -0.00298 -0.02038 0.00261 -0.01779 -1.57851 D49 0.60442 -0.00241 -0.01328 -0.00715 -0.02043 0.58399 D50 -0.04178 -0.00692 -0.01393 -0.11523 -0.13187 -0.17365 D51 -3.13046 -0.00246 -0.00552 -0.03733 -0.04014 3.11259 D52 -2.86567 0.00100 0.00107 0.00935 0.01067 -2.85500 D53 -0.79164 0.00035 0.00102 0.00344 0.00436 -0.78727 D54 1.35536 -0.00122 -0.00307 -0.00420 -0.00741 1.34795 D55 3.10814 -0.00206 -0.00672 -0.02164 -0.02822 3.07992 D56 0.98988 0.00074 0.00003 -0.00437 -0.00393 0.98595 D57 -1.10910 0.00088 0.00236 -0.00775 -0.00521 -1.11430 D58 1.02314 -0.00295 -0.01631 -0.02080 -0.03696 0.98618 D59 -1.09511 -0.00014 -0.00956 -0.00354 -0.01267 -1.10779 D60 3.08910 0.00000 -0.00723 -0.00692 -0.01395 3.07515 D61 -1.08342 -0.00383 -0.01193 -0.03587 -0.04770 -1.13113 D62 3.08151 -0.00102 -0.00518 -0.01861 -0.02342 3.05809 D63 0.98253 -0.00088 -0.00284 -0.02198 -0.02469 0.95784 D64 0.36803 0.00079 0.01008 0.02663 0.03681 0.40484 D65 -1.72007 0.00294 0.00856 0.04299 0.05214 -1.66793 D66 2.54976 0.00464 0.00872 0.05330 0.06218 2.61193 D67 3.01017 0.00155 0.00345 0.03445 0.03795 3.04812 D68 -0.11202 0.00095 0.00387 0.02047 0.02454 -0.08749 D69 1.49746 0.00284 0.00987 0.03131 0.04132 1.53879 D70 -1.17268 0.00050 0.00082 0.02264 0.02344 -1.14924 D71 1.98832 -0.00010 0.00124 0.00866 0.01003 1.99834 D72 -2.68538 0.00179 0.00724 0.01950 0.02681 -2.65857 D73 0.84755 0.00322 0.01332 0.03343 0.04647 0.89403 D74 -2.27464 0.00262 0.01374 0.01944 0.03306 -2.24158 D75 -0.66515 0.00450 0.01974 0.03029 0.04985 -0.61530 D76 1.13911 -0.00520 -0.01498 -0.03802 -0.05305 1.08606 D77 -0.93668 -0.00026 -0.00173 -0.00731 -0.00899 -0.94567 D78 -3.08479 -0.00125 -0.00723 -0.01116 -0.01843 -3.10322 D79 -1.04326 -0.00009 -0.00385 -0.00280 -0.00669 -1.04995 D80 -3.11905 0.00485 0.00940 0.02791 0.03737 -3.08168 D81 1.01603 0.00386 0.00390 0.02405 0.02793 1.04396 D82 3.11170 -0.00528 -0.01715 -0.00907 -0.02643 3.08528 D83 1.03592 -0.00034 -0.00390 0.02164 0.01763 1.05355 D84 -1.11219 -0.00133 -0.00940 0.01778 0.00819 -1.10400 D85 0.72502 -0.00053 -0.00306 -0.02834 -0.03098 0.69404 D86 -1.39959 0.00701 0.01868 0.01729 0.03596 -1.36363 D87 3.05571 -0.00767 0.01104 -0.09594 -0.08584 2.96987 D88 1.16955 0.00827 0.02729 0.09391 0.12134 1.29089 D89 -3.06871 0.00425 0.01697 0.08564 0.09940 -2.96931 D90 -1.04685 0.01026 0.02447 0.12021 0.14777 -0.89908 D91 0.27006 0.00434 0.01168 0.03938 0.05109 0.32115 D92 2.33227 0.00318 0.00859 0.02291 0.03177 2.36404 D93 -1.84024 0.00561 0.01366 0.04265 0.05628 -1.78396 D94 2.32013 0.00031 0.00016 0.01884 0.01915 2.33928 D95 -1.90084 -0.00085 -0.00293 0.00238 -0.00017 -1.90102 D96 0.20983 0.00158 0.00215 0.02212 0.02434 0.23417 D97 -1.87264 0.00271 0.00549 0.03525 0.04050 -1.83213 D98 0.18958 0.00155 0.00240 0.01878 0.02118 0.21076 D99 2.30025 0.00399 0.00748 0.03852 0.04569 2.34594 D100 1.41903 -0.00058 0.00151 -0.00687 -0.00542 1.41361 D101 -2.79056 0.00135 0.00311 0.01221 0.01511 -2.77545 D102 -0.70392 0.00042 0.00065 0.00275 0.00368 -0.70024 D103 -1.33516 0.00113 0.00916 -0.01173 -0.00231 -1.33747 D104 0.70653 0.00148 0.00342 -0.01615 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0.00754 -0.65564 D141 2.51682 0.00098 0.00980 -0.00712 0.00261 2.51943 D142 1.70670 -0.00022 -0.00038 0.01127 0.01070 1.71741 D143 -0.38286 0.00346 0.00849 0.04099 0.04930 -0.33356 D144 -2.35634 0.00133 0.00302 0.01492 0.01763 -2.33871 D145 -0.30142 0.00160 0.00473 0.00654 0.01142 -0.29000 D146 -2.39098 0.00528 0.01361 0.03626 0.05001 -2.34097 D147 1.91872 0.00315 0.00813 0.01019 0.01835 1.93707 D148 -2.34241 -0.00548 -0.01533 -0.02075 -0.03578 -2.37819 D149 1.85122 -0.00180 -0.00645 0.00896 0.00281 1.85403 D150 -0.12227 -0.00393 -0.01192 -0.01711 -0.02885 -0.15112 D151 -0.73982 -0.00295 -0.00894 -0.03047 -0.03910 -0.77892 D152 -2.84019 -0.00041 -0.00097 -0.02007 -0.01986 -2.86005 D153 1.40326 -0.00660 -0.01306 -0.04195 -0.05594 1.34732 D154 -0.99644 0.00300 0.00880 0.03912 0.04706 -0.94938 D155 1.22854 -0.00340 -0.00918 0.00112 -0.00828 1.22026 D156 3.13868 0.00500 0.00886 0.04438 0.05432 -3.09019 D157 0.93964 0.00231 0.00559 0.02581 0.03124 0.97088 D158 3.04604 -0.00067 0.00121 -0.00931 -0.00798 3.03807 D159 -1.29257 0.00293 0.00865 0.02905 0.03763 -1.25494 D160 3.03194 0.00034 -0.00101 0.00994 0.00891 3.04086 D161 -1.14483 -0.00263 -0.00539 -0.02518 -0.03031 -1.17514 D162 0.79974 0.00097 0.00205 0.01318 0.01530 0.81504 D163 -1.29006 0.00355 0.00730 0.03460 0.04169 -1.24837 D164 0.81635 0.00058 0.00292 -0.00052 0.00247 0.81882 D165 2.76093 0.00418 0.01036 0.03784 0.04808 2.80900 D166 -0.99045 0.00055 0.00193 0.03118 0.03315 -0.95730 D167 1.21807 0.00308 0.00450 0.03462 0.03874 1.25681 D168 -3.03446 0.00124 0.00292 0.02413 0.02738 -3.00708 D169 -2.61618 -0.00184 0.01054 -0.06474 -0.05399 -2.67017 D170 -0.57262 -0.00150 -0.00668 -0.02141 -0.02802 -0.60064 D171 1.50888 -0.00087 -0.00320 -0.01425 -0.01741 1.49147 D172 1.57259 0.00183 0.01816 -0.02685 -0.00861 1.56397 D173 -2.66704 0.00217 0.00094 0.01648 0.01736 -2.64968 D174 -0.58555 0.00279 0.00442 0.02364 0.02797 -0.55758 D175 -0.40398 -0.00166 0.00928 -0.06392 -0.05450 -0.45848 D176 1.63958 -0.00132 -0.00794 -0.02059 -0.02853 1.61105 D177 -2.56211 -0.00070 -0.00446 -0.01343 -0.01792 -2.58003 D178 1.20024 0.00017 0.00037 -0.01511 -0.01498 1.18526 D179 -1.01624 -0.00074 0.00220 -0.01157 -0.00926 -1.02550 D180 -3.06981 -0.00075 -0.00141 -0.01516 -0.01643 -3.08623 D181 0.04883 -0.00053 0.00347 -0.03288 -0.02923 0.01960 D182 -3.12812 -0.00202 -0.00588 -0.02064 -0.02670 3.12836 D183 -0.86714 -0.00094 0.00024 -0.02332 -0.02325 -0.89038 D184 1.29120 -0.00187 -0.00449 -0.02297 -0.02744 1.26376 D185 -2.93557 -0.00025 -0.00113 -0.01380 -0.01477 -2.95034 Item Value Threshold Converged? Maximum Force 0.024163 0.000450 NO RMS Force 0.004775 0.000300 NO Maximum Displacement 1.463284 0.001800 NO RMS Displacement 0.309245 0.001200 NO Predicted change in Energy=-3.293711D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:08:30 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 -4.260993 0.716883 0.989204 2 6 0 -3.029948 -1.326515 0.434297 3 6 0 -4.176191 -1.615998 -0.569892 4 6 0 -5.540289 -1.060482 -0.089517 5 6 0 -5.383967 0.375685 0.356957 6 1 0 -4.257791 -2.697924 -0.660274 7 1 0 -6.203550 -1.117078 -0.950551 8 1 0 -6.165500 1.102480 0.179239 9 1 0 -2.916588 -2.150391 1.139052 10 8 0 -3.236362 -0.150189 1.265838 11 8 0 -1.785951 -1.012444 -0.176816 12 8 0 -3.864640 -1.162983 -1.876453 13 1 0 -3.891858 -0.189587 -1.926468 14 8 0 -6.169127 -1.873455 0.905141 15 1 0 -5.676545 -1.804820 1.742278 16 6 0 -3.856070 2.080384 1.447922 17 8 0 -3.573641 2.242430 2.768823 18 8 0 -3.634044 2.976232 0.659338 19 6 0 -3.852885 1.218014 3.750187 20 1 0 -3.810101 1.714739 4.719674 21 1 0 -4.850742 0.795278 3.606267 22 1 0 -3.109205 0.418358 3.712022 23 6 0 -0.397394 -0.611832 -2.043628 24 6 0 0.999764 -1.113307 -0.088290 25 6 0 0.977076 -2.562865 -0.576410 26 6 0 -0.471065 -2.884787 -1.079629 27 6 0 -1.308572 -1.628522 -1.376395 28 1 0 0.033873 -1.083775 -2.936229 29 1 0 1.187243 -3.196698 0.290716 30 1 0 -0.360025 -3.419111 -2.027931 31 1 0 -2.131033 -1.866273 -2.040308 32 1 0 0.294863 -1.077679 0.745362 33 8 0 0.653575 -0.211941 -1.150590 34 8 0 2.183926 -0.600955 0.481582 35 8 0 1.883280 -2.819071 -1.643971 36 1 0 2.776157 -2.951568 -1.282906 37 8 0 -1.217637 -3.647989 -0.137889 38 1 0 -0.918200 -4.573126 -0.174047 39 6 0 -1.078785 0.672799 -2.522631 40 8 0 -0.151302 1.523865 -2.981063 41 8 0 -2.269750 0.908366 -2.494985 42 6 0 -0.633750 2.782512 -3.490254 43 1 0 -1.263194 2.622644 -4.368634 44 1 0 -1.218894 3.314211 -2.733589 45 1 0 0.251880 3.358259 -3.754828 46 6 0 3.888919 1.059161 0.248803 47 6 0 6.155094 0.337166 0.443997 48 6 0 5.806410 -0.804984 -0.562728 49 6 0 4.402783 -1.384899 -0.295174 50 6 0 3.315217 -0.277343 -0.321112 51 1 0 4.207614 1.708145 -0.569872 52 1 0 6.516365 -1.619867 -0.425145 53 1 0 4.195540 -2.093902 -1.098673 54 1 0 2.994647 -0.119650 -1.350825 55 1 0 6.776588 -0.045510 1.259779 56 8 0 4.995896 0.838901 1.113799 57 8 0 6.751396 1.423870 -0.219192 58 1 0 7.522891 1.111086 -0.728237 59 8 0 5.988906 -0.399840 -1.913926 60 1 0 5.479836 0.409398 -2.099329 61 8 0 4.376526 -2.163517 0.892337 62 1 0 4.505767 -1.577939 1.659485 63 6 0 2.784319 1.850620 0.958596 64 8 0 2.458747 1.674132 2.270583 65 8 0 2.130682 2.659095 0.326346 66 6 0 3.084297 0.762739 3.202653 67 1 0 3.133086 -0.241611 2.788129 68 1 0 4.076641 1.116117 3.479775 69 1 0 2.437570 0.756409 4.082469 70 19 0 -0.722707 2.286973 0.346686 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1473539 0.0558674 0.0515074 Leave Link 202 at Wed Oct 22 22:08:30 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 5922.2115274824 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 Wed Oct 22 22:08:30 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 1.00D-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= 644 648 649 649 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:08:31 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 Wed Oct 22 22:08:31 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_input0081-185347/Gau-62841.chk" B after Tr= 0.020528 0.038910 0.017982 Rot= 1.000000 -0.000264 0.000406 0.000127 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= -2771.75957499922 Leave Link 401 at Wed Oct 22 22:08:43 2014, MaxMem= 1048576000 cpu: 94.5 (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= -2771.62146315359 DIIS: error= 7.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.62146315359 IErMin= 1 ErrMin= 7.32D-03 ErrMax= 7.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-01 BMatP= 1.66D-01 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.32D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.937 Goal= None Shift= 0.000 GapD= 0.937 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.04D-03 MaxDP=4.31D-02 OVMax= 6.64D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.04D-03 CP: 9.96D-01 E= -2771.91969906767 Delta-E= -0.298235914077 Rises=F Damp=F DIIS: error= 1.68D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.91969906767 IErMin= 2 ErrMin= 1.68D-03 ErrMax= 1.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-03 BMatP= 1.66D-01 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-02 Coeff-Com: -0.558D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.548D-02 0.101D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.18D-04 MaxDP=2.33D-02 DE=-2.98D-01 OVMax= 3.61D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.16D-04 CP: 9.95D-01 1.03D+00 E= -2771.90913070343 Delta-E= 0.010568364241 Rises=F Damp=F DIIS: error= 3.60D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.91969906767 IErMin= 2 ErrMin= 1.68D-03 ErrMax= 3.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-02 BMatP= 7.78D-03 IDIUse=3 WtCom= 1.43D-01 WtEn= 8.57D-01 Coeff-Com: -0.471D-01 0.680D+00 0.367D+00 Coeff-En: 0.000D+00 0.694D+00 0.306D+00 Coeff: -0.673D-02 0.692D+00 0.315D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.81D-04 MaxDP=1.75D-02 DE= 1.06D-02 OVMax= 3.36D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 5.85D-05 CP: 9.95D-01 1.06D+00 4.68D-01 E= -2771.92728789945 Delta-E= -0.018157196020 Rises=F Damp=F DIIS: error= 3.74D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.92728789945 IErMin= 4 ErrMin= 3.74D-04 ErrMax= 3.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-04 BMatP= 7.78D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.74D-03 Coeff-Com: -0.253D-01 0.293D+00 0.131D+00 0.601D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.252D-01 0.292D+00 0.131D+00 0.602D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.77D-05 MaxDP=3.59D-03 DE=-1.82D-02 OVMax= 4.12D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.15D-05 CP: 9.95D-01 1.07D+00 4.37D-01 7.29D-01 E= -2771.92746622881 Delta-E= -0.000178329365 Rises=F Damp=F DIIS: error= 3.15D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.92746622881 IErMin= 5 ErrMin= 3.15D-04 ErrMax= 3.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 3.60D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.15D-03 Coeff-Com: -0.737D-02 0.674D-01 0.164D-01 0.407D+00 0.516D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.289D+00 0.711D+00 Coeff: -0.735D-02 0.672D-01 0.163D-01 0.407D+00 0.517D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=2.06D-03 DE=-1.78D-04 OVMax= 2.63D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 8.24D-06 CP: 9.95D-01 1.07D+00 4.34D-01 8.48D-01 6.52D-01 E= -2771.92757630044 Delta-E= -0.000110071629 Rises=F Damp=F DIIS: error= 3.36D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.92757630044 IErMin= 6 ErrMin= 3.36D-05 ErrMax= 3.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 1.48D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.557D-02-0.285D-02 0.125D+00 0.212D+00 0.662D+00 Coeff: -0.120D-02 0.557D-02-0.285D-02 0.125D+00 0.212D+00 0.662D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=2.77D-04 DE=-1.10D-04 OVMax= 3.72D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.89D-06 CP: 9.95D-01 1.07D+00 4.36D-01 8.60D-01 6.77D-01 CP: 7.63D-01 E= -2771.92757834796 Delta-E= -0.000002047520 Rises=F Damp=F DIIS: error= 2.90D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.92757834796 IErMin= 7 ErrMin= 2.90D-05 ErrMax= 2.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 3.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-03-0.502D-02-0.363D-02 0.258D-01 0.662D-01 0.412D+00 Coeff-Com: 0.504D+00 Coeff: 0.160D-03-0.502D-02-0.363D-02 0.258D-01 0.662D-01 0.412D+00 Coeff: 0.504D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=1.43D-04 DE=-2.05D-06 OVMax= 2.68D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 9.95D-01 1.07D+00 4.37D-01 8.64D-01 6.86D-01 CP: 8.08D-01 5.97D-01 E= -2771.92757915592 Delta-E= -0.000000807964 Rises=F Damp=F DIIS: error= 8.60D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.92757915592 IErMin= 8 ErrMin= 8.60D-06 ErrMax= 8.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-03-0.392D-02-0.207D-02 0.372D-02 0.204D-01 0.191D+00 Coeff-Com: 0.316D+00 0.475D+00 Coeff: 0.235D-03-0.392D-02-0.207D-02 0.372D-02 0.204D-01 0.191D+00 Coeff: 0.316D+00 0.475D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.95D-07 MaxDP=6.74D-05 DE=-8.08D-07 OVMax= 8.88D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.82D-07 CP: 9.95D-01 1.07D+00 4.37D-01 8.64D-01 6.87D-01 CP: 8.27D-01 6.32D-01 6.05D-01 E= -2771.92757925923 Delta-E= -0.000000103302 Rises=F Damp=F DIIS: error= 3.25D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.92757925923 IErMin= 9 ErrMin= 3.25D-06 ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-03-0.136D-02-0.544D-03-0.207D-02 0.953D-03 0.404D-01 Coeff-Com: 0.931D-01 0.259D+00 0.610D+00 Coeff: 0.100D-03-0.136D-02-0.544D-03-0.207D-02 0.953D-03 0.404D-01 Coeff: 0.931D-01 0.259D+00 0.610D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=2.00D-05 DE=-1.03D-07 OVMax= 1.93D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 9.95D-01 1.07D+00 4.37D-01 8.64D-01 6.88D-01 CP: 8.30D-01 6.45D-01 6.61D-01 7.52D-01 E= -2771.92757926784 Delta-E= -0.000000008615 Rises=F Damp=F DIIS: error= 7.19D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.92757926784 IErMin=10 ErrMin= 7.19D-07 ErrMax= 7.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-04-0.246D-03-0.364D-04-0.151D-02-0.178D-02-0.111D-02 Coeff-Com: 0.117D-01 0.829D-01 0.337D+00 0.573D+00 Coeff: 0.250D-04-0.246D-03-0.364D-04-0.151D-02-0.178D-02-0.111D-02 Coeff: 0.117D-01 0.829D-01 0.337D+00 0.573D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.67D-08 MaxDP=5.39D-06 DE=-8.61D-09 OVMax= 6.93D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.16D-08 CP: 9.95D-01 1.07D+00 4.37D-01 8.64D-01 6.88D-01 CP: 8.30D-01 6.48D-01 6.81D-01 8.13D-01 7.32D-01 E= -2771.92757926916 Delta-E= -0.000000001317 Rises=F Damp=F DIIS: error= 3.12D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.92757926916 IErMin=11 ErrMin= 3.12D-07 ErrMax= 3.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-05 0.246D-04 0.406D-04-0.535D-03-0.997D-03-0.492D-02 Coeff-Com: -0.420D-02 0.142D-01 0.108D+00 0.293D+00 0.595D+00 Coeff: 0.190D-05 0.246D-04 0.406D-04-0.535D-03-0.997D-03-0.492D-02 Coeff: -0.420D-02 0.142D-01 0.108D+00 0.293D+00 0.595D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=2.39D-06 DE=-1.32D-09 OVMax= 3.66D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 9.95D-01 1.07D+00 4.37D-01 8.64D-01 6.88D-01 CP: 8.30D-01 6.48D-01 6.84D-01 8.31D-01 7.65D-01 CP: 7.07D-01 E= -2771.92757926902 Delta-E= 0.000000000138 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2771.92757926916 IErMin=12 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-11 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-05 0.431D-04 0.284D-04-0.154D-03-0.411D-03-0.291D-02 Coeff-Com: -0.396D-02-0.116D-02 0.264D-01 0.111D+00 0.362D+00 0.509D+00 Coeff: -0.164D-05 0.431D-04 0.284D-04-0.154D-03-0.411D-03-0.291D-02 Coeff: -0.396D-02-0.116D-02 0.264D-01 0.111D+00 0.362D+00 0.509D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.24D-09 MaxDP=8.46D-07 DE= 1.38D-10 OVMax= 1.68D-06 SCF Done: E(RB3LYP) = -2771.92757927 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0072 KE= 2.752095078322D+03 PE=-1.832318892794D+04 EE= 6.876954742865D+03 Leave Link 502 at Wed Oct 22 22:12:09 2014, MaxMem= 1048576000 cpu: 1641.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 22:12:10 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 22 22:12:10 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Oct 22 22:13:02 2014, MaxMem= 1048576000 cpu: 413.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.03218397D-01 1.16571112D-01 1.00685684D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003205393 -0.001365954 -0.003186394 2 6 0.005214033 0.008198329 -0.005682768 3 6 -0.000696031 0.001627163 -0.002232871 4 6 -0.001098002 -0.000858222 0.004131306 5 6 0.000265618 -0.003599237 -0.002831283 6 1 -0.000926310 -0.002788140 0.000687913 7 1 -0.001799320 -0.000326506 -0.001901703 8 1 -0.000838485 0.001211520 0.000276962 9 1 0.001955674 -0.000438127 0.000791578 10 8 0.004114483 -0.009366761 0.000318573 11 8 -0.004971263 0.003841336 0.005901764 12 8 -0.023086119 0.003771909 0.002123026 13 1 0.004535753 -0.002777416 0.001199723 14 8 0.003737290 -0.001194268 -0.000136934 15 1 -0.001396380 0.002003086 -0.003008770 16 6 0.003869073 -0.002287522 0.016379083 17 8 0.000163650 0.002517217 -0.012665572 18 8 0.003900275 0.003208642 0.002180512 19 6 -0.002940182 -0.002165784 0.001592951 20 1 -0.000013060 0.001871785 -0.001276148 21 1 -0.000418293 0.000816340 -0.000956143 22 1 0.000628408 0.001791691 -0.001796313 23 6 0.002924223 -0.004438405 0.001539641 24 6 0.007324380 0.001593278 -0.003329531 25 6 0.002211852 -0.001603255 -0.000646919 26 6 0.001463856 -0.002009001 0.004153183 27 6 0.006135675 -0.005098514 -0.001637828 28 1 0.003030968 -0.001024907 -0.000400110 29 1 0.000809880 -0.002382414 0.000922393 30 1 0.002011295 -0.002357751 -0.001582976 31 1 0.001017627 -0.002092289 -0.000139637 32 1 -0.003104230 0.005184438 -0.001174173 33 8 -0.002891163 0.008334695 0.007352989 34 8 -0.004819189 -0.009671259 0.001390792 35 8 -0.002657778 0.001323702 -0.000684527 36 1 -0.006745323 -0.002674499 0.000531257 37 8 0.000753242 -0.000789858 -0.000916747 38 1 -0.000319607 0.003021096 -0.000154533 39 6 0.001633130 -0.003362521 0.000540059 40 8 -0.001326482 0.001281242 0.001283641 41 8 0.002726888 0.006607454 -0.000439132 42 6 -0.001621910 0.004070948 -0.003236902 43 1 -0.000033445 -0.000447487 0.000221452 44 1 -0.000336500 -0.000372350 0.000085331 45 1 0.000732959 -0.001062269 0.000103064 46 6 0.002723723 0.000320904 0.000423052 47 6 -0.003042115 0.004894997 -0.001151650 48 6 0.000453162 0.001895609 -0.003689326 49 6 0.001602069 0.000923194 0.004910330 50 6 0.000848470 0.003692529 -0.003088222 51 1 -0.000342568 0.000958972 -0.001974322 52 1 0.001340144 -0.002135165 0.000435931 53 1 0.003993040 0.001462087 -0.001280632 54 1 -0.000924186 0.002004460 -0.001286478 55 1 0.001494769 0.001196989 0.000643976 56 8 0.002678095 -0.007776311 0.000617165 57 8 0.001848745 0.001349826 0.004249796 58 1 -0.005339879 -0.000777683 0.000544816 59 8 -0.004583257 -0.002077619 -0.001263416 60 1 0.003415442 -0.001362164 0.003243630 61 8 0.000265425 0.002169362 0.001342256 62 1 -0.000089406 -0.000273111 -0.003462470 63 6 -0.002023059 -0.002560357 0.020526183 64 8 0.002876132 0.003729843 -0.014913245 65 8 -0.007134514 -0.002414629 -0.002398405 66 6 0.001555318 0.000246741 -0.001842702 67 1 -0.000455960 -0.001762592 -0.001499000 68 1 0.000713173 0.000752657 -0.000995401 69 1 -0.000998457 0.001736138 -0.001602418 70 19 0.003209928 -0.001915832 -0.000178727 ------------------------------------------------------------------- Cartesian Forces: Max 0.023086119 RMS 0.003986652 Leave Link 716 at Wed Oct 22 22:13:02 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.049046204 RMS 0.005801428 Search for a local minimum. Step number 3 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .58014D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.65D-02 DEPred=-3.29D-02 R= 5.02D-01 TightC=F SS= 1.41D+00 RLast= 6.69D-01 DXNew= 8.4853D-01 2.0069D+00 Trust test= 5.02D-01 RLast= 6.69D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.00302 0.00317 0.00323 0.00433 Eigenvalues --- 0.00445 0.00746 0.00775 0.00786 0.00951 Eigenvalues --- 0.01066 0.01312 0.01365 0.01401 0.01459 Eigenvalues --- 0.01478 0.01481 0.01533 0.01559 0.01569 Eigenvalues --- 0.01579 0.01582 0.01614 0.01652 0.01660 Eigenvalues --- 0.01673 0.01710 0.01789 0.01823 0.01892 Eigenvalues --- 0.02141 0.02178 0.02213 0.02320 0.02956 Eigenvalues --- 0.02977 0.03187 0.03483 0.03563 0.03849 Eigenvalues --- 0.04162 0.04330 0.04410 0.04592 0.04631 Eigenvalues --- 0.04704 0.04737 0.04751 0.04806 0.04853 Eigenvalues --- 0.04926 0.05092 0.05301 0.05374 0.05459 Eigenvalues --- 0.05512 0.05809 0.06040 0.06082 0.06233 Eigenvalues --- 0.06327 0.06603 0.06728 0.06743 0.07112 Eigenvalues --- 0.07138 0.07199 0.07352 0.07662 0.07858 Eigenvalues --- 0.08225 0.09643 0.09675 0.10140 0.10198 Eigenvalues --- 0.10234 0.10370 0.10671 0.10714 0.10813 Eigenvalues --- 0.10875 0.10923 0.11386 0.12875 0.13021 Eigenvalues --- 0.13305 0.15164 0.15531 0.15882 0.15948 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 0.16002 0.16007 Eigenvalues --- 0.16404 0.16616 0.17288 0.18009 0.18067 Eigenvalues --- 0.18383 0.18514 0.19028 0.19484 0.19720 Eigenvalues --- 0.20149 0.20664 0.21170 0.21330 0.22262 Eigenvalues --- 0.22765 0.24017 0.24684 0.24878 0.24913 Eigenvalues --- 0.24983 0.24996 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25528 0.25553 Eigenvalues --- 0.26104 0.26207 0.26295 0.26616 0.26672 Eigenvalues --- 0.26899 0.28433 0.28966 0.29825 0.30552 Eigenvalues --- 0.30864 0.31239 0.31462 0.31508 0.31556 Eigenvalues --- 0.31682 0.31735 0.31799 0.31871 0.31946 Eigenvalues --- 0.31979 0.31998 0.32088 0.33346 0.34002 Eigenvalues --- 0.34047 0.34091 0.34146 0.34196 0.34218 Eigenvalues --- 0.34240 0.34346 0.34396 0.34402 0.39077 Eigenvalues --- 0.39384 0.40807 0.41210 0.41497 0.41703 Eigenvalues --- 0.42200 0.42819 0.43159 0.43961 0.44181 Eigenvalues --- 0.44239 0.44480 0.44970 0.45207 0.45346 Eigenvalues --- 0.45463 0.46259 0.46618 0.47166 0.51636 Eigenvalues --- 0.52365 0.54411 0.55038 0.56290 0.57322 Eigenvalues --- 0.57535 0.57624 0.57720 0.57983 0.58158 Eigenvalues --- 0.61421 0.96548 0.97008 0.98806 RFO step: Lambda=-3.07251753D-02 EMin= 2.56066764D-03 Quartic linear search produced a step of -0.24698. Iteration 1 RMS(Cart)= 0.29731788 RMS(Int)= 0.01075274 Iteration 2 RMS(Cart)= 0.07125659 RMS(Int)= 0.00043617 Iteration 3 RMS(Cart)= 0.00108496 RMS(Int)= 0.00017149 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00017149 ITry= 1 IFail=0 DXMaxC= 1.56D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51924 0.00267 0.00118 0.00185 0.00312 2.52236 R2 2.58983 0.00061 0.00325 -0.00519 -0.00191 2.58792 R3 2.82419 0.00771 -0.00038 0.01920 0.01882 2.84300 R4 2.93125 0.01517 0.00573 0.01062 0.01629 2.94754 R5 2.05998 0.00105 0.00792 -0.01624 -0.00831 2.05166 R6 2.75006 -0.00710 -0.00755 -0.00250 -0.01005 2.74001 R7 2.68556 0.00449 0.00085 -0.01178 -0.01094 2.67462 R8 2.92763 -0.00165 0.00362 -0.01250 -0.00898 2.91865 R9 2.05745 0.00278 0.00812 -0.01235 -0.00423 2.05322 R10 2.67874 -0.00682 -0.00323 -0.00533 -0.00856 2.67018 R11 2.85740 0.00045 -0.00263 0.00662 0.00405 2.86145 R12 2.05668 0.00262 0.00833 -0.01376 -0.00543 2.05125 R13 2.70284 -0.00368 -0.00788 0.01183 0.00395 2.70680 R14 2.04458 0.00137 0.00414 -0.00636 -0.00222 2.04236 R15 2.70332 0.00583 0.00098 -0.00232 -0.00134 2.70198 R16 1.84260 -0.00296 -0.00596 0.00722 0.00126 1.84386 R17 1.84008 -0.00315 -0.00673 0.01001 0.00328 1.84336 R18 2.57087 -0.01463 0.00457 -0.03672 -0.03215 2.53872 R19 2.29406 0.00167 0.00052 -0.00288 -0.00236 2.29170 R20 2.73226 -0.00277 -0.00980 0.01497 0.00517 2.73743 R21 2.06012 -0.00028 0.00118 -0.00352 -0.00235 2.05778 R22 2.06589 0.00019 0.00069 -0.00135 -0.00066 2.06523 R23 2.06488 -0.00082 0.00176 -0.00708 -0.00533 2.05956 R24 2.87158 0.00443 0.00731 0.00155 0.00878 2.88036 R25 2.07479 0.00196 0.00597 -0.00893 -0.00296 2.07184 R26 2.71356 -0.00460 -0.00294 0.00231 -0.00065 2.71291 R27 2.89320 0.00231 0.00036 0.01011 0.01048 2.90368 R28 2.89072 0.00666 0.00810 -0.01255 -0.00438 2.88635 R29 2.06416 0.00128 0.00918 -0.01907 -0.00989 2.05426 R30 2.71279 -0.00439 -0.00635 0.00470 -0.00157 2.71121 R31 2.66545 -0.00541 -0.00378 -0.00184 -0.00561 2.65984 R32 2.96029 -0.00007 0.00188 -0.00573 -0.00382 2.95647 R33 2.06821 0.00227 0.00686 -0.01055 -0.00368 2.06453 R34 2.69015 -0.00563 -0.00415 0.00018 -0.00396 2.68618 R35 2.90778 0.00277 0.00692 -0.00555 0.00131 2.90908 R36 2.06760 0.00273 0.00779 -0.01186 -0.00407 2.06352 R37 2.69027 -0.00213 -0.00401 0.00436 0.00035 2.69063 R38 2.04732 -0.00023 0.01288 -0.02385 -0.01097 2.03635 R39 2.69169 0.00407 0.00042 0.00682 0.00724 2.69893 R40 1.83717 -0.00563 -0.00599 0.00734 0.00136 1.83853 R41 1.83882 -0.00296 -0.00705 0.01112 0.00407 1.84289 R42 2.53160 0.00094 0.00662 -0.01526 -0.00864 2.52295 R43 2.29480 -0.00140 0.00141 -0.00583 -0.00442 2.29038 R44 6.25763 -0.00075 0.00839 -0.02351 -0.01513 6.24250 R45 2.72293 0.00333 -0.00758 0.02202 0.01443 2.73736 R46 2.06431 -0.00009 0.00084 -0.00201 -0.00117 2.06314 R47 2.06805 0.00006 0.00089 -0.00213 -0.00124 2.06681 R48 2.05783 0.00001 0.00147 -0.00353 -0.00206 2.05576 R49 2.95196 -0.00614 -0.00427 0.01287 0.00856 2.96052 R50 2.06402 0.00195 0.00847 -0.01469 -0.00622 2.05780 R51 2.68722 0.00036 0.00010 0.00171 0.00177 2.68899 R52 2.89711 0.00255 -0.00161 0.01416 0.01255 2.90967 R53 2.95159 0.00483 0.00054 0.00768 0.00827 2.95986 R54 2.06853 0.00091 0.00624 -0.01278 -0.00654 2.06200 R55 2.70179 -0.00505 -0.00538 -0.00223 -0.00759 2.69420 R56 2.65661 -0.00330 -0.00281 -0.00288 -0.00568 2.65092 R57 2.91414 -0.00025 0.00470 -0.01109 -0.00639 2.90775 R58 2.05885 0.00252 0.00780 -0.01251 -0.00471 2.05414 R59 2.68792 -0.00301 -0.00580 0.00699 0.00119 2.68911 R60 2.93374 0.00094 0.00375 -0.00780 -0.00406 2.92968 R61 2.06253 -0.00077 0.00800 -0.01742 -0.00942 2.05310 R62 2.68389 -0.00281 -0.00524 0.00762 0.00238 2.68627 R63 2.05966 0.00178 0.00799 -0.01361 -0.00561 2.05405 R64 1.84398 -0.00426 -0.00727 0.00891 0.00165 1.84562 R65 1.84032 -0.00353 -0.00637 0.00871 0.00234 1.84266 R66 1.84006 -0.00290 -0.00636 0.00914 0.00278 1.84284 R67 2.57617 -0.02156 0.00273 -0.03996 -0.03723 2.53894 R68 2.29943 0.00348 0.00112 -0.00377 -0.00265 2.29678 R69 2.73240 -0.00410 -0.01037 0.01481 0.00445 2.73685 R70 2.05531 0.00218 0.00315 -0.00550 -0.00235 2.05296 R71 2.05835 0.00064 0.00205 -0.00452 -0.00247 2.05587 R72 2.06350 -0.00071 0.00090 -0.00398 -0.00307 2.06043 A1 2.16952 -0.00169 -0.00148 -0.00300 -0.00471 2.16481 A2 2.22346 0.00625 -0.00929 0.03646 0.02727 2.25073 A3 1.88883 -0.00453 0.01109 -0.03526 -0.02406 1.86477 A4 1.93300 -0.00486 0.00095 -0.01256 -0.01208 1.92092 A5 1.99979 -0.00453 0.00654 -0.01487 -0.00866 1.99113 A6 1.99293 0.03675 0.02356 0.04432 0.06776 2.06069 A7 1.82994 0.00214 -0.00562 -0.00737 -0.01293 1.81700 A8 1.93265 -0.01323 -0.01113 0.00313 -0.00819 1.92446 A9 1.76321 -0.02035 -0.01933 -0.01650 -0.03514 1.72807 A10 1.96384 -0.00039 -0.00419 -0.00023 -0.00471 1.95913 A11 1.86981 -0.00239 0.00219 -0.00328 -0.00129 1.86852 A12 1.95482 0.01514 0.00898 0.02166 0.03067 1.98548 A13 1.89239 0.00252 0.00531 -0.01386 -0.00837 1.88402 A14 1.94414 -0.01543 -0.00375 -0.02558 -0.02918 1.91495 A15 1.83126 0.00084 -0.00854 0.02254 0.01357 1.84484 A16 1.91889 -0.00143 -0.00025 -0.00989 -0.01051 1.90838 A17 1.84693 -0.00187 0.01221 -0.03425 -0.02197 1.82496 A18 1.98116 0.00163 -0.00477 0.01582 0.01113 1.99229 A19 1.92410 0.00077 0.00081 -0.00173 -0.00102 1.92308 A20 1.96057 0.00063 0.00108 0.00633 0.00757 1.96815 A21 1.82625 0.00023 -0.00872 0.02231 0.01351 1.83976 A22 2.06033 -0.00090 0.00582 -0.01749 -0.01190 2.04843 A23 2.11116 -0.00012 0.00244 -0.00566 -0.00315 2.10801 A24 2.11163 0.00099 -0.00825 0.02289 0.01470 2.12633 A25 2.09684 0.00349 -0.00359 0.00300 -0.00103 2.09581 A26 2.16220 0.04905 0.00196 0.06462 0.06658 2.22878 A27 1.93926 0.00014 -0.00676 0.01307 0.00631 1.94556 A28 1.91282 -0.00305 -0.00259 -0.00823 -0.01083 1.90200 A29 2.05210 0.00681 0.01678 -0.00991 0.00712 2.05922 A30 2.12168 0.00150 0.01100 -0.01522 -0.00405 2.11763 A31 2.10000 -0.00825 -0.02578 0.01897 -0.00649 2.09351 A32 2.13475 -0.00251 -0.00640 0.00903 0.00263 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-0.00633 0.68790 D105 2.78152 0.00059 0.00242 0.01057 0.01293 2.79444 D106 2.90394 0.00417 -0.00967 0.05252 0.04278 2.94672 D107 -1.34754 -0.00233 -0.00720 0.01223 0.00496 -1.34258 D108 0.73974 0.00049 -0.00781 0.03205 0.02421 0.76396 D109 0.82809 0.00361 -0.00475 0.03795 0.03315 0.86125 D110 2.85979 -0.00289 -0.00228 -0.00234 -0.00466 2.85513 D111 -1.33611 -0.00006 -0.00290 0.01749 0.01459 -1.32152 D112 -1.33884 -0.00011 -0.00214 0.00800 0.00590 -1.33293 D113 2.76879 0.00102 0.00006 0.00502 0.00512 2.77391 D114 0.74794 -0.00045 0.00067 -0.00382 -0.00323 0.74470 D115 2.43003 -0.01361 -0.02188 -0.10449 -0.12610 2.30394 D116 -1.74304 -0.01498 -0.02224 -0.10937 -0.13169 -1.87473 D117 0.37452 -0.00539 -0.01723 -0.08216 -0.09960 0.27492 D118 3.12675 0.00197 0.00969 -0.02786 -0.01820 3.10855 D119 -0.02069 0.00023 0.00666 -0.03353 -0.02686 -0.04755 D120 -1.52071 -0.00700 0.00745 -0.04938 -0.04192 -1.56263 D121 -1.11201 -0.00007 -0.00444 0.00957 0.00515 -1.10686 D122 0.99180 -0.00007 0.00413 -0.00863 -0.00454 0.98727 D123 3.08137 0.00028 0.00027 0.00118 0.00147 3.08284 D124 -2.44736 0.00601 -0.00586 0.02826 0.02237 -2.42498 D125 1.69973 -0.00037 -0.00155 0.00622 0.00465 1.70439 D126 -0.38990 -0.00103 -0.00206 -0.00012 -0.00220 -0.39209 D127 1.72315 0.00447 -0.00435 0.01045 0.00613 1.72929 D128 -0.41294 -0.00191 -0.00003 -0.01160 -0.01159 -0.42453 D129 -2.50257 -0.00256 -0.00055 -0.01793 -0.01843 -2.52101 D130 -0.44490 0.00358 0.00389 -0.00907 -0.00518 -0.45008 D131 -2.58099 -0.00280 0.00820 -0.03112 -0.02290 -2.60389 D132 1.61256 -0.00346 0.00768 -0.03745 -0.02975 1.58281 D133 1.17974 0.00421 -0.00922 0.03878 0.02958 1.20932 D134 -0.94588 0.00228 -0.00445 0.02516 0.02081 -0.92507 D135 -2.94329 -0.00289 -0.01201 0.03638 0.02432 -2.91897 D136 1.52234 0.00139 -0.00467 0.03662 0.03182 1.55416 D137 -1.58578 0.00431 -0.00345 0.07492 0.07135 -1.51443 D138 -2.69847 -0.00110 -0.00408 0.02161 0.01758 -2.68089 D139 0.47659 0.00182 -0.00287 0.05991 0.05711 0.53370 D140 -0.65564 0.00256 -0.00186 0.03404 0.03224 -0.62341 D141 2.51943 0.00548 -0.00065 0.07233 0.07176 2.59119 D142 1.71741 0.00102 -0.00264 0.01556 0.01300 1.73041 D143 -0.33356 0.00099 -0.01217 0.03626 0.02413 -0.30943 D144 -2.33871 -0.00020 -0.00435 0.01347 0.00918 -2.32953 D145 -0.29000 0.00083 -0.00282 0.01046 0.00766 -0.28234 D146 -2.34097 0.00081 -0.01235 0.03116 0.01879 -2.32218 D147 1.93707 -0.00038 -0.00453 0.00837 0.00384 1.94091 D148 -2.37819 0.00174 0.00884 -0.00069 0.00815 -2.37004 D149 1.85403 0.00171 -0.00069 0.02001 0.01928 1.87331 D150 -0.15112 0.00052 0.00713 -0.00278 0.00433 -0.14679 D151 -0.77892 -0.00208 0.00966 -0.03318 -0.02346 -0.80238 D152 -2.86005 -0.00138 0.00491 -0.02589 -0.02111 -2.88116 D153 1.34732 0.00101 0.01382 -0.03632 -0.02223 1.32509 D154 -0.94938 0.00167 -0.01162 0.04202 0.03053 -0.91885 D155 1.22026 0.00253 0.00204 0.02367 0.02577 1.24603 D156 -3.09019 0.00072 -0.01341 0.05010 0.03651 -3.05368 D157 0.97088 0.00106 -0.00772 0.01890 0.01116 0.98204 D158 3.03807 0.00124 0.00197 -0.00365 -0.00168 3.03639 D159 -1.25494 0.00169 -0.00929 0.02620 0.01690 -1.23804 D160 3.04086 0.00046 -0.00220 0.01011 0.00787 3.04873 D161 -1.17514 0.00065 0.00748 -0.01245 -0.00497 -1.18011 D162 0.81504 0.00109 -0.00378 0.01740 0.01360 0.82864 D163 -1.24837 -0.00022 -0.01030 0.02322 0.01294 -1.23543 D164 0.81882 -0.00004 -0.00061 0.00066 0.00010 0.81892 D165 2.80900 0.00041 -0.01187 0.03051 0.01867 2.82767 D166 -0.95730 0.00242 -0.00819 0.04306 0.03490 -0.92240 D167 1.25681 0.00114 -0.00957 0.04338 0.03387 1.29069 D168 -3.00708 0.00128 -0.00676 0.03257 0.02572 -2.98136 D169 -2.67017 0.00673 0.01333 -0.00994 0.00352 -2.66664 D170 -0.60064 -0.00147 0.00692 -0.01284 -0.00591 -0.60655 D171 1.49147 -0.00234 0.00430 -0.01949 -0.01536 1.47611 D172 1.56397 0.00798 0.00213 0.02618 0.02847 1.59244 D173 -2.64968 -0.00022 -0.00429 0.02327 0.01904 -2.63064 D174 -0.55758 -0.00109 -0.00691 0.01662 0.00959 -0.54798 D175 -0.45848 0.00561 0.01346 -0.01490 -0.00131 -0.45979 D176 1.61105 -0.00260 0.00705 -0.01780 -0.01074 1.60030 D177 -2.58003 -0.00346 0.00443 -0.02445 -0.02019 -2.60022 D178 1.18526 -0.00074 0.00370 -0.01055 -0.00686 1.17840 D179 -1.02550 0.00162 0.00229 -0.00122 0.00111 -1.02439 D180 -3.08623 -0.00118 0.00406 -0.01866 -0.01465 -3.10088 D181 0.01960 0.00036 0.00722 -0.01081 -0.00362 0.01598 D182 3.12836 -0.00245 0.00659 -0.04879 -0.04216 3.08620 D183 -0.89038 -0.00087 0.00574 -0.02521 -0.01939 -0.90977 D184 1.26376 -0.00048 0.00678 -0.02177 -0.01501 1.24875 D185 -2.95034 -0.00059 0.00365 -0.01582 -0.01224 -2.96258 Item Value Threshold Converged? Maximum Force 0.049046 0.000450 NO RMS Force 0.005801 0.000300 NO Maximum Displacement 1.564647 0.001800 NO RMS Displacement 0.361421 0.001200 NO Predicted change in Energy=-2.397921D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:13:02 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 -3.866900 0.770880 1.069187 2 6 0 -2.995626 -1.387044 0.325854 3 6 0 -4.305858 -1.496424 -0.513319 4 6 0 -5.500209 -0.798400 0.173494 5 6 0 -5.096663 0.603920 0.577834 6 1 0 -4.541042 -2.553575 -0.600739 7 1 0 -6.270496 -0.760902 -0.590381 8 1 0 -5.780143 1.437750 0.502674 9 1 0 -2.907566 -2.240017 0.991745 10 8 0 -2.954990 -0.240679 1.212731 11 8 0 -1.778192 -1.176438 -0.364588 12 8 0 -4.174558 -1.023061 -1.838180 13 1 0 -4.045815 -0.056129 -1.860876 14 8 0 -6.072156 -1.544032 1.254515 15 1 0 -5.456496 -1.528882 2.010997 16 6 0 -3.169406 2.045286 1.460047 17 8 0 -2.762444 2.176122 2.733654 18 8 0 -2.820055 2.854094 0.626707 19 6 0 -3.219620 1.296878 3.790214 20 1 0 -2.982126 1.811441 4.720045 21 1 0 -4.299902 1.145655 3.723173 22 1 0 -2.703266 0.338236 3.743262 23 6 0 -0.375477 -0.812315 -2.210136 24 6 0 0.933488 -1.358069 -0.205734 25 6 0 0.912362 -2.796013 -0.720311 26 6 0 -0.530552 -3.081260 -1.253490 27 6 0 -1.335470 -1.807490 -1.568820 28 1 0 0.070205 -1.300291 -3.084933 29 1 0 1.074714 -3.449324 0.140145 30 1 0 -0.396276 -3.618570 -2.194586 31 1 0 -2.152213 -2.029192 -2.235891 32 1 0 0.175010 -1.342290 0.572842 33 8 0 0.634745 -0.434850 -1.262531 34 8 0 2.072738 -0.841508 0.439559 35 8 0 1.830753 -3.060793 -1.772459 36 1 0 2.703014 -3.245541 -1.383132 37 8 0 -1.325319 -3.817010 -0.329220 38 1 0 -1.049784 -4.752304 -0.347954 39 6 0 -0.946839 0.525419 -2.705142 40 8 0 0.057260 1.285044 -3.149238 41 8 0 -2.106192 0.878689 -2.696160 42 6 0 -0.315891 2.573945 -3.694936 43 1 0 -0.937116 2.439670 -4.582635 44 1 0 -0.880208 3.155732 -2.960585 45 1 0 0.613010 3.079853 -3.949191 46 6 0 3.513775 1.054274 0.361268 47 6 0 5.846709 0.715204 0.618232 48 6 0 5.723955 -0.413291 -0.460979 49 6 0 4.437375 -1.236558 -0.275012 50 6 0 3.181935 -0.327273 -0.298707 51 1 0 3.745988 1.789366 -0.407829 52 1 0 6.550234 -1.108449 -0.336104 53 1 0 4.392926 -1.910969 -1.125648 54 1 0 2.870926 -0.154137 -1.325729 55 1 0 6.512571 0.400001 1.423161 56 8 0 4.603193 0.958766 1.271679 57 8 0 6.253562 1.925878 0.038050 58 1 0 7.063309 1.762091 -0.482864 59 8 0 5.863677 0.094372 -1.782994 60 1 0 5.243895 0.834059 -1.922779 61 8 0 4.505076 -2.060246 0.881558 62 1 0 4.508690 -1.484785 1.668849 63 6 0 2.248966 1.622199 1.030957 64 8 0 1.891262 1.367015 2.300625 65 8 0 1.475292 2.285172 0.368312 66 6 0 2.600066 0.555027 3.267985 67 1 0 2.819292 -0.422595 2.847966 68 1 0 3.505040 1.061631 3.596536 69 1 0 1.906404 0.443372 4.101766 70 19 0 -0.447477 2.060189 0.177133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1439844 0.0613206 0.0560678 Leave Link 202 at Wed Oct 22 22:13:02 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 6032.0534864207 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 Wed Oct 22 22:13:02 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= 1.00D-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= 637 646 646 647 647 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:13:04 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 22:13:04 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_input0081-185347/Gau-62841.chk" B after Tr= 0.025061 -0.058129 -0.026206 Rot= 1.000000 -0.000319 0.000492 0.000057 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= -2771.71373715656 Leave Link 401 at Wed Oct 22 22:13:16 2014, MaxMem= 1048576000 cpu: 97.3 (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= 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= -2771.59272801056 DIIS: error= 5.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.59272801056 IErMin= 1 ErrMin= 5.85D-03 ErrMax= 5.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-01 BMatP= 1.53D-01 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.85D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.923 Goal= None Shift= 0.000 GapD= 0.923 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.05D-03 MaxDP=4.95D-02 OVMax= 6.63D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.04D-03 CP: 9.95D-01 E= -2771.86734580853 Delta-E= -0.274617797972 Rises=F Damp=F DIIS: error= 1.91D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.86734580853 IErMin= 2 ErrMin= 1.91D-03 ErrMax= 1.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-03 BMatP= 1.53D-01 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 Coeff-Com: -0.878D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.861D-02 0.101D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=3.29D-04 MaxDP=3.16D-02 DE=-2.75D-01 OVMax= 4.58D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.29D-04 CP: 9.95D-01 1.02D+00 E= -2771.85637728352 Delta-E= 0.010968525014 Rises=F Damp=F DIIS: error= 3.55D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.86734580853 IErMin= 2 ErrMin= 1.91D-03 ErrMax= 3.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-02 BMatP= 7.12D-03 IDIUse=3 WtCom= 1.44D-01 WtEn= 8.56D-01 Coeff-Com: -0.448D-01 0.690D+00 0.355D+00 Coeff-En: 0.000D+00 0.707D+00 0.293D+00 Coeff: -0.643D-02 0.704D+00 0.302D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.88D-04 MaxDP=2.12D-02 DE= 1.10D-02 OVMax= 2.31D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 6.25D-05 CP: 9.95D-01 1.05D+00 4.73D-01 E= -2771.87445442028 Delta-E= -0.018077136763 Rises=F Damp=F DIIS: error= 2.60D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.87445442028 IErMin= 4 ErrMin= 2.60D-04 ErrMax= 2.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-04 BMatP= 7.12D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03 Coeff-Com: -0.214D-01 0.246D+00 0.970D-01 0.679D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.213D-01 0.245D+00 0.967D-01 0.679D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.72D-05 MaxDP=2.43D-03 DE=-1.81D-02 OVMax= 2.11D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.90D-05 CP: 9.95D-01 1.06D+00 4.30D-01 7.67D-01 E= -2771.87461594912 Delta-E= -0.000161528838 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.87461594912 IErMin= 5 ErrMin= 1.61D-04 ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 2.66D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: -0.709D-02 0.656D-01 0.145D-01 0.414D+00 0.513D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.218D+00 0.782D+00 Coeff: -0.708D-02 0.655D-01 0.145D-01 0.414D+00 0.513D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=1.13D-03 DE=-1.62D-04 OVMax= 1.22D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 8.89D-06 CP: 9.95D-01 1.07D+00 4.34D-01 8.66D-01 6.93D-01 E= -2771.87469247191 Delta-E= -0.000076522796 Rises=F Damp=F DIIS: error= 4.46D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.87469247191 IErMin= 6 ErrMin= 4.46D-05 ErrMax= 4.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-06 BMatP= 1.04D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-02 0.866D-02-0.171D-02 0.140D+00 0.245D+00 0.609D+00 Coeff: -0.150D-02 0.866D-02-0.171D-02 0.140D+00 0.245D+00 0.609D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.26D-06 MaxDP=4.74D-04 DE=-7.65D-05 OVMax= 4.84D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.25D-06 CP: 9.95D-01 1.07D+00 4.35D-01 8.85D-01 7.22D-01 CP: 7.45D-01 E= -2771.87469550488 Delta-E= -0.000003032961 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.87469550488 IErMin= 7 ErrMin= 2.67D-05 ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 4.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-03-0.589D-02-0.357D-02 0.224D-01 0.745D-01 0.388D+00 Coeff-Com: 0.525D+00 Coeff: 0.215D-03-0.589D-02-0.357D-02 0.224D-01 0.745D-01 0.388D+00 Coeff: 0.525D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=2.72D-04 DE=-3.03D-06 OVMax= 2.31D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 9.95D-01 1.07D+00 4.36D-01 8.87D-01 7.33D-01 CP: 8.16D-01 6.43D-01 E= -2771.87469655875 Delta-E= -0.000001053873 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.87469655875 IErMin= 8 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-03-0.463D-02-0.194D-02-0.968D-03 0.200D-01 0.171D+00 Coeff-Com: 0.320D+00 0.496D+00 Coeff: 0.294D-03-0.463D-02-0.194D-02-0.968D-03 0.200D-01 0.171D+00 Coeff: 0.320D+00 0.496D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=6.30D-07 MaxDP=6.20D-05 DE=-1.05D-06 OVMax= 8.05D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.58D-07 CP: 9.95D-01 1.07D+00 4.36D-01 8.87D-01 7.37D-01 CP: 8.33D-01 6.92D-01 7.07D-01 E= -2771.87469668509 Delta-E= -0.000000126342 Rises=F Damp=F DIIS: error= 2.26D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.87469668509 IErMin= 9 ErrMin= 2.26D-06 ErrMax= 2.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 1.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03-0.140D-02-0.359D-03-0.409D-02-0.149D-02 0.258D-01 Coeff-Com: 0.787D-01 0.260D+00 0.643D+00 Coeff: 0.112D-03-0.140D-02-0.359D-03-0.409D-02-0.149D-02 0.258D-01 Coeff: 0.787D-01 0.260D+00 0.643D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=2.23D-05 DE=-1.26D-07 OVMax= 2.67D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 9.95D-01 1.07D+00 4.36D-01 8.88D-01 7.39D-01 CP: 8.38D-01 7.07D-01 7.72D-01 8.09D-01 E= -2771.87469669644 Delta-E= -0.000000011347 Rises=F Damp=F DIIS: error= 7.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.87469669644 IErMin=10 ErrMin= 7.02D-07 ErrMax= 7.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-04-0.209D-03 0.460D-04-0.215D-02-0.327D-02-0.674D-02 Coeff-Com: 0.361D-02 0.840D-01 0.356D+00 0.569D+00 Coeff: 0.268D-04-0.209D-03 0.460D-04-0.215D-02-0.327D-02-0.674D-02 Coeff: 0.361D-02 0.840D-01 0.356D+00 0.569D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=8.63D-08 MaxDP=8.63D-06 DE=-1.13D-08 OVMax= 1.79D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.69D-08 CP: 9.95D-01 1.07D+00 4.36D-01 8.88D-01 7.39D-01 CP: 8.39D-01 7.10D-01 7.92D-01 8.61D-01 7.63D-01 E= -2771.87469669831 Delta-E= -0.000000001872 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.87469669831 IErMin=11 ErrMin= 3.45D-07 ErrMax= 3.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-10 BMatP= 2.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-07 0.790D-04 0.784D-04-0.651D-03-0.163D-02-0.737D-02 Coeff-Com: -0.895D-02 0.142D-01 0.124D+00 0.350D+00 0.530D+00 Coeff: 0.123D-07 0.790D-04 0.784D-04-0.651D-03-0.163D-02-0.737D-02 Coeff: -0.895D-02 0.142D-01 0.124D+00 0.350D+00 0.530D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.86D-08 MaxDP=3.92D-06 DE=-1.87D-09 OVMax= 9.18D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.25D-08 CP: 9.95D-01 1.07D+00 4.36D-01 8.88D-01 7.39D-01 CP: 8.39D-01 7.12D-01 7.98D-01 8.79D-01 8.19D-01 CP: 5.99D-01 E= -2771.87469669860 Delta-E= -0.000000000289 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.87469669860 IErMin=12 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-11 BMatP= 4.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-05 0.752D-04 0.436D-04-0.156D-03-0.652D-03-0.387D-02 Coeff-Com: -0.621D-02-0.142D-02 0.347D-01 0.147D+00 0.325D+00 0.505D+00 Coeff: -0.324D-05 0.752D-04 0.436D-04-0.156D-03-0.652D-03-0.387D-02 Coeff: -0.621D-02-0.142D-02 0.347D-01 0.147D+00 0.325D+00 0.505D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=1.11D-06 DE=-2.89D-10 OVMax= 2.02D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.63D-09 CP: 9.95D-01 1.07D+00 4.36D-01 8.88D-01 7.39D-01 CP: 8.39D-01 7.11D-01 7.99D-01 8.83D-01 8.26D-01 CP: 6.59D-01 6.89D-01 E= -2771.87469669840 Delta-E= 0.000000000198 Rises=F Damp=F DIIS: error= 4.76D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2771.87469669860 IErMin=13 ErrMin= 4.76D-08 ErrMax= 4.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-12 BMatP= 5.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-05 0.316D-04 0.129D-04 0.468D-05-0.140D-03-0.113D-02 Coeff-Com: -0.228D-02-0.304D-02 0.935D-03 0.318D-01 0.113D+00 0.292D+00 Coeff-Com: 0.568D+00 Coeff: -0.184D-05 0.316D-04 0.129D-04 0.468D-05-0.140D-03-0.113D-02 Coeff: -0.228D-02-0.304D-02 0.935D-03 0.318D-01 0.113D+00 0.292D+00 Coeff: 0.568D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.99D-09 MaxDP=3.31D-07 DE= 1.98D-10 OVMax= 4.22D-07 SCF Done: E(RB3LYP) = -2771.87469670 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0069 KE= 2.752903817473D+03 PE=-1.854396162079D+04 EE= 6.987129620197D+03 Leave Link 502 at Wed Oct 22 22:17:06 2014, MaxMem= 1048576000 cpu: 1833.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 22:17:07 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 Wed Oct 22 22:17:07 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Oct 22 22:18:02 2014, MaxMem= 1048576000 cpu: 437.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.11489567D+00-3.41495068D-02 1.16256048D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002371715 0.002413856 -0.003720864 2 6 0.003852922 0.006441539 -0.002937889 3 6 0.004686190 0.004800226 -0.001617027 4 6 -0.000436895 0.000939077 0.006485817 5 6 0.001567486 -0.003183634 0.001402059 6 1 -0.000361944 -0.004227382 -0.001371587 7 1 -0.004925877 -0.000199722 -0.001299420 8 1 -0.001798779 0.001510123 -0.000387090 9 1 0.001218212 -0.004612287 0.001399870 10 8 -0.001660967 -0.005931073 0.005926561 11 8 -0.007095448 0.004365626 -0.003227939 12 8 -0.000172379 0.001082624 -0.001769229 13 1 0.003815448 -0.003744038 0.002076672 14 8 0.005689342 0.000492859 -0.000790783 15 1 -0.002891572 0.001592104 -0.003788640 16 6 -0.005366171 -0.007907464 0.010726218 17 8 0.000951426 0.003687017 -0.002933753 18 8 -0.004130664 0.008259736 -0.000292790 19 6 -0.003751153 0.000402209 -0.001250560 20 1 0.000714438 0.000900601 -0.000413800 21 1 -0.000017046 0.000096920 -0.000428113 22 1 0.001412196 -0.000542414 -0.001132487 23 6 0.000927381 -0.000254493 0.000747563 24 6 0.003065518 0.003502002 -0.006134617 25 6 0.001517742 -0.000414956 -0.000586325 26 6 -0.002201016 -0.002950042 0.002124479 27 6 0.002192988 0.003676575 0.004974639 28 1 0.005177581 -0.001183378 -0.000243121 29 1 0.002290144 -0.003253598 0.001992595 30 1 0.000425055 -0.003835899 -0.002782209 31 1 -0.009096220 -0.001380087 -0.003711483 32 1 -0.002871431 0.005443224 0.002558141 33 8 -0.000671561 0.002752010 0.006015454 34 8 0.003150240 -0.013666283 0.001709119 35 8 0.002036456 0.002039612 0.002134500 36 1 -0.003097926 -0.000037295 -0.000787273 37 8 0.002999440 -0.003259834 -0.001238681 38 1 -0.000802758 0.004801395 -0.000281633 39 6 -0.004069302 -0.005582677 0.001177532 40 8 0.003963895 0.006637611 -0.003798124 41 8 -0.002946135 -0.001309469 0.001936369 42 6 -0.002550841 0.000821632 -0.000374664 43 1 0.000075675 -0.000475249 -0.000277050 44 1 0.000166883 -0.000210679 0.000139555 45 1 0.001619967 -0.001571265 0.000210967 46 6 -0.001683594 -0.001308330 0.002132873 47 6 -0.003094609 0.000851307 -0.003735364 48 6 -0.000070070 0.004930922 -0.001431766 49 6 -0.003343553 0.000260523 0.005563270 50 6 -0.001276532 0.009340101 0.000095150 51 1 0.002616345 0.002416892 -0.002968177 52 1 0.003769085 -0.002110103 -0.000216824 53 1 -0.001258242 -0.005122247 -0.002212378 54 1 -0.000121591 0.000776755 -0.003050645 55 1 0.001663942 0.000792915 0.003122451 56 8 -0.001473425 -0.004204308 0.000682284 57 8 0.003484940 0.001347861 0.001988320 58 1 -0.005218924 0.000102453 0.000205817 59 8 -0.004135828 -0.001073327 -0.000456473 60 1 0.004473795 -0.002146821 0.002363659 61 8 -0.000373931 0.003637210 0.000788895 62 1 0.000178427 -0.001621827 -0.004090319 63 6 0.019099862 -0.016249842 0.018937260 64 8 0.000900396 0.008028106 -0.008411324 65 8 0.139068085 0.025732111 0.012402585 66 6 0.000842823 0.000104196 -0.002331852 67 1 0.001099166 -0.002163339 -0.001674718 68 1 0.001204567 0.000544440 -0.000670421 69 1 -0.000768919 0.001412011 -0.000707842 70 19 -0.145811040 -0.021203020 -0.022485421 ------------------------------------------------------------------- Cartesian Forces: Max 0.145811040 RMS 0.014736845 Leave Link 716 at Wed Oct 22 22:18:02 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.440567351 RMS 0.062948763 Search for a local minimum. Step number 4 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .62949D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 DE= 5.29D-02 DEPred=-2.40D-02 R=-2.21D+00 Trust test=-2.21D+00 RLast= 5.73D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57333. Iteration 1 RMS(Cart)= 0.19945938 RMS(Int)= 0.00399185 Iteration 2 RMS(Cart)= 0.01511863 RMS(Int)= 0.00004572 Iteration 3 RMS(Cart)= 0.00009914 RMS(Int)= 0.00003591 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003591 ITry= 1 IFail=0 DXMaxC= 9.25D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52236 -0.00392 -0.00179 0.00000 -0.00181 2.52055 R2 2.58792 0.01757 0.00110 0.00000 0.00108 2.58900 R3 2.84300 0.00055 -0.01079 0.00000 -0.01079 2.83222 R4 2.94754 0.00002 -0.00934 0.00000 -0.00932 2.93822 R5 2.05166 0.00458 0.00477 0.00000 0.00477 2.05643 R6 2.74001 0.01224 0.00576 0.00000 0.00577 2.74578 R7 2.67462 0.00497 0.00627 0.00000 0.00627 2.68089 R8 2.91865 0.00063 0.00515 0.00000 0.00516 2.92380 R9 2.05322 0.00430 0.00243 0.00000 0.00243 2.05565 R10 2.67018 -0.00084 0.00491 0.00000 0.00491 2.67509 R11 2.86145 -0.00962 -0.00232 0.00000 -0.00233 2.85912 R12 2.05125 0.00440 0.00311 0.00000 0.00311 2.05436 R13 2.70680 -0.00566 -0.00227 0.00000 -0.00227 2.70453 R14 2.04236 0.00233 0.00127 0.00000 0.00127 2.04363 R15 2.70198 0.00696 0.00077 0.00000 0.00077 2.70275 R16 1.84386 -0.00325 -0.00072 0.00000 -0.00072 1.84314 R17 1.84336 -0.00474 -0.00188 0.00000 -0.00188 1.84148 R18 2.53872 -0.00559 0.01843 0.00000 0.01843 2.55715 R19 2.29170 0.00452 0.00135 0.00000 0.00135 2.29305 R20 2.73743 -0.00235 -0.00296 0.00000 -0.00296 2.73446 R21 2.05778 0.00023 0.00134 0.00000 0.00134 2.05912 R22 2.06523 0.00003 0.00038 0.00000 0.00038 2.06561 R23 2.05956 0.00120 0.00305 0.00000 0.00305 2.06261 R24 2.88036 0.01145 -0.00503 0.00000 -0.00501 2.87535 R25 2.07184 0.00282 0.00170 0.00000 0.00170 2.07353 R26 2.71291 0.17902 0.00037 0.00000 0.00039 2.71330 R27 2.90368 0.04325 -0.00601 0.00000 -0.00601 2.89767 R28 2.88635 0.01042 0.00251 0.00000 0.00247 2.88882 R29 2.05426 0.00391 0.00567 0.00000 0.00567 2.05994 R30 2.71121 0.07870 0.00090 0.00000 0.00089 2.71210 R31 2.65984 0.14061 0.00322 0.00000 0.00322 2.66306 R32 2.95647 -0.04765 0.00219 0.00000 0.00217 2.95864 R33 2.06453 0.00385 0.00211 0.00000 0.00211 2.06664 R34 2.68618 -0.00206 0.00227 0.00000 0.00227 2.68845 R35 2.90908 -0.04295 -0.00075 0.00000 -0.00073 2.90836 R36 2.06352 0.00434 0.00234 0.00000 0.00234 2.06586 R37 2.69063 -0.00301 -0.00020 0.00000 -0.00020 2.69042 R38 2.03635 0.00948 0.00629 0.00000 0.00629 2.04264 R39 2.69893 0.12112 -0.00415 0.00000 -0.00415 2.69478 R40 1.83853 -0.00309 -0.00078 0.00000 -0.00078 1.83775 R41 1.84289 -0.00483 -0.00233 0.00000 -0.00233 1.84056 R42 2.52295 0.00679 0.00495 0.00000 0.00495 2.52791 R43 2.29038 0.00245 0.00253 0.00000 0.00253 2.29291 R44 6.24250 -0.05151 0.00867 0.00000 0.00867 6.25118 R45 2.73736 -0.00098 -0.00827 0.00000 -0.00827 2.72909 R46 2.06314 0.00024 0.00067 0.00000 0.00067 2.06381 R47 2.06681 -0.00010 0.00071 0.00000 0.00071 2.06752 R48 2.05576 0.00060 0.00118 0.00000 0.00118 2.05695 R49 2.96052 0.11679 -0.00491 0.00000 -0.00491 2.95561 R50 2.05780 0.00428 0.00357 0.00000 0.00357 2.06137 R51 2.68899 0.01056 -0.00102 0.00000 -0.00100 2.68800 R52 2.90967 -0.11859 -0.00720 0.00000 -0.00720 2.90247 R53 2.95986 -0.06099 -0.00474 0.00000 -0.00475 2.95511 R54 2.06200 0.00309 0.00375 0.00000 0.00375 2.06575 R55 2.69420 -0.03370 0.00435 0.00000 0.00435 2.69855 R56 2.65092 -0.00017 0.00326 0.00000 0.00326 2.65418 R57 2.90775 -0.01656 0.00366 0.00000 0.00366 2.91141 R58 2.05414 0.00419 0.00270 0.00000 0.00270 2.05684 R59 2.68911 -0.00289 -0.00068 0.00000 -0.00068 2.68843 R60 2.92968 0.03751 0.00233 0.00000 0.00232 2.93200 R61 2.05310 0.00497 0.00540 0.00000 0.00540 2.05851 R62 2.68627 -0.00386 -0.00137 0.00000 -0.00137 2.68491 R63 2.05405 0.00304 0.00322 0.00000 0.00322 2.05727 R64 1.84562 -0.00445 -0.00094 0.00000 -0.00094 1.84468 R65 1.84266 -0.00481 -0.00134 0.00000 -0.00134 1.84132 R66 1.84284 -0.00426 -0.00160 0.00000 -0.00160 1.84124 R67 2.53894 -0.01542 0.02134 0.00000 0.02134 2.56029 R68 2.29678 -0.08125 0.00152 0.00000 0.00152 2.29830 R69 2.73685 -0.00237 -0.00255 0.00000 -0.00255 2.73430 R70 2.05296 0.00282 0.00135 0.00000 0.00135 2.05431 R71 2.05587 0.00105 0.00142 0.00000 0.00142 2.05729 R72 2.06043 -0.00020 0.00176 0.00000 0.00176 2.06219 A1 2.16481 -0.00008 0.00270 0.00000 0.00279 2.16760 A2 2.25073 -0.01942 -0.01563 0.00000 -0.01564 2.23509 A3 1.86477 0.01972 0.01380 0.00000 0.01378 1.87855 A4 1.92092 0.00335 0.00692 0.00000 0.00703 1.92796 A5 1.99113 -0.00643 0.00496 0.00000 0.00502 1.99615 A6 2.06069 -0.02044 -0.03885 0.00000 -0.03884 2.02185 A7 1.81700 -0.00183 0.00742 0.00000 0.00747 1.82447 A8 1.92446 -0.00247 0.00470 0.00000 0.00488 1.92934 A9 1.72807 0.03152 0.02015 0.00000 0.02008 1.74815 A10 1.95913 0.00556 0.00270 0.00000 0.00279 1.96192 A11 1.86852 0.00037 0.00074 0.00000 0.00077 1.86929 A12 1.98548 -0.00749 -0.01758 0.00000 -0.01759 1.96789 A13 1.88402 -0.00627 0.00480 0.00000 0.00476 1.88878 A14 1.91495 0.00639 0.01673 0.00000 0.01667 1.93162 A15 1.84484 0.00081 -0.00778 0.00000 -0.00767 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-0.01384 -0.32327 D144 -2.32953 0.00095 -0.00527 0.00000 -0.00527 -2.33480 D145 -0.28234 -0.00186 -0.00439 0.00000 -0.00440 -0.28674 D146 -2.32218 -0.00039 -0.01077 0.00000 -0.01078 -2.33296 D147 1.94091 -0.00025 -0.00220 0.00000 -0.00220 1.93870 D148 -2.37004 0.00144 -0.00467 0.00000 -0.00468 -2.37472 D149 1.87331 0.00291 -0.01105 0.00000 -0.01106 1.86225 D150 -0.14679 0.00306 -0.00248 0.00000 -0.00248 -0.14928 D151 -0.80238 0.00850 0.01345 0.00000 0.01342 -0.78896 D152 -2.88116 0.00476 0.01210 0.00000 0.01207 -2.86909 D153 1.32509 0.00539 0.01274 0.00000 0.01272 1.33782 D154 -0.91885 -0.00329 -0.01750 0.00000 -0.01749 -0.93634 D155 1.24603 0.00300 -0.01477 0.00000 -0.01478 1.23125 D156 -3.05368 0.00507 -0.02093 0.00000 -0.02094 -3.07462 D157 0.98204 0.01159 -0.00640 0.00000 -0.00639 0.97565 D158 3.03639 0.00844 0.00096 0.00000 0.00095 3.03734 D159 -1.23804 -0.00102 -0.00969 0.00000 -0.00968 -1.24772 D160 3.04873 0.00741 -0.00451 0.00000 -0.00450 3.04422 D161 -1.18011 0.00426 0.00285 0.00000 0.00284 -1.17727 D162 0.82864 -0.00519 -0.00780 0.00000 -0.00780 0.82085 D163 -1.23543 0.00634 -0.00742 0.00000 -0.00741 -1.24284 D164 0.81892 0.00319 -0.00005 0.00000 -0.00007 0.81885 D165 2.82767 -0.00626 -0.01070 0.00000 -0.01071 2.81697 D166 -0.92240 -0.00012 -0.02001 0.00000 -0.02002 -0.94241 D167 1.29069 0.00231 -0.01942 0.00000 -0.01942 1.27127 D168 -2.98136 0.00212 -0.01475 0.00000 -0.01474 -2.99610 D169 -2.66664 -0.09855 -0.00202 0.00000 -0.00206 -2.66870 D170 -0.60655 0.02359 0.00339 0.00000 0.00338 -0.60317 D171 1.47611 0.01757 0.00880 0.00000 0.00884 1.48495 D172 1.59244 -0.09222 -0.01632 0.00000 -0.01636 1.57608 D173 -2.63064 0.02992 -0.01091 0.00000 -0.01092 -2.64157 D174 -0.54798 0.02389 -0.00550 0.00000 -0.00547 -0.55345 D175 -0.45979 -0.08023 0.00075 0.00000 0.00072 -0.45908 D176 1.60030 0.04190 0.00616 0.00000 0.00616 1.60646 D177 -2.60022 0.03588 0.01157 0.00000 0.01161 -2.58861 D178 1.17840 0.03730 0.00393 0.00000 0.00395 1.18235 D179 -1.02439 -0.03567 -0.00064 0.00000 -0.00066 -1.02505 D180 -3.10088 -0.00206 0.00840 0.00000 0.00840 -3.09248 D181 0.01598 -0.02219 0.00208 0.00000 0.00209 0.01807 D182 3.08620 0.02052 0.02417 0.00000 0.02416 3.11036 D183 -0.90977 0.00004 0.01112 0.00000 0.01110 -0.89866 D184 1.24875 -0.00062 0.00861 0.00000 0.00861 1.25736 D185 -2.96258 -0.00074 0.00702 0.00000 0.00702 -2.95555 Item Value Threshold Converged? Maximum Force 0.440567 0.000450 NO RMS Force 0.062949 0.000300 NO Maximum Displacement 0.925160 0.001800 NO RMS Displacement 0.210192 0.001200 NO Predicted change in Energy=-5.780811D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:18:02 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.100504 0.743996 1.026005 2 6 0 -3.017819 -1.354993 0.386993 3 6 0 -4.239170 -1.570493 -0.550765 4 6 0 -5.537044 -0.950324 0.019123 5 6 0 -5.273794 0.475549 0.451204 6 1 0 -4.386904 -2.644349 -0.641980 7 1 0 -6.248319 -0.968635 -0.802816 8 1 0 -6.016717 1.250032 0.317916 9 1 0 -2.914344 -2.191515 1.075278 10 8 0 -3.119619 -0.187015 1.245295 11 8 0 -1.783231 -1.085048 -0.257627 12 8 0 -4.004090 -1.113334 -1.869725 13 1 0 -3.965334 -0.139394 -1.904909 14 8 0 -6.145351 -1.732489 1.051811 15 1 0 -5.598931 -1.684330 1.857227 16 6 0 -3.567952 2.075648 1.461123 17 8 0 -3.232853 2.225222 2.763600 18 8 0 -3.287117 2.939198 0.656249 19 6 0 -3.595904 1.254558 3.773483 20 1 0 -3.471699 1.762881 4.729253 21 1 0 -4.638396 0.945824 3.660773 22 1 0 -2.944962 0.379609 3.727868 23 6 0 -0.387248 -0.699759 -2.114531 24 6 0 0.971454 -1.220560 -0.136955 25 6 0 0.949737 -2.665132 -0.636611 26 6 0 -0.495986 -2.971455 -1.153621 27 6 0 -1.319622 -1.707696 -1.458853 28 1 0 0.051005 -1.178273 -2.999376 29 1 0 1.139041 -3.307535 0.227960 30 1 0 -0.374303 -3.506860 -2.098941 31 1 0 -2.139190 -1.938703 -2.124686 32 1 0 0.242740 -1.193906 0.673304 33 8 0 0.646051 -0.309575 -1.197130 34 8 0 2.136569 -0.706212 0.466267 35 8 0 1.861868 -2.924817 -1.697068 36 1 0 2.746162 -3.079594 -1.323150 37 8 0 -1.263828 -3.723262 -0.219727 38 1 0 -0.974350 -4.652792 -0.248265 39 6 0 -1.022132 0.608377 -2.601323 40 8 0 -0.060685 1.421278 -3.053300 41 8 0 -2.201144 0.894405 -2.582586 42 6 0 -0.496729 2.693800 -3.578829 43 1 0 -1.122036 2.544721 -4.461722 44 1 0 -1.074243 3.247042 -2.832219 45 1 0 0.408140 3.240244 -3.838486 46 6 0 3.733889 1.060261 0.298707 47 6 0 6.037124 0.500400 0.514115 48 6 0 5.783234 -0.639969 -0.525357 49 6 0 4.424267 -1.326747 -0.290513 50 6 0 3.261051 -0.300200 -0.311047 51 1 0 4.016759 1.748805 -0.498665 52 1 0 6.545184 -1.406396 -0.396111 53 1 0 4.286082 -2.024250 -1.115741 54 1 0 2.943913 -0.135052 -1.339312 55 1 0 6.679830 0.144184 1.323440 56 8 0 4.837054 0.893240 1.180992 57 8 0 6.555107 1.645354 -0.113171 58 1 0 7.345049 1.395808 -0.629515 59 8 0 5.948240 -0.188486 -1.864341 60 1 0 5.390959 0.593855 -2.028052 61 8 0 4.438703 -2.127811 0.882831 62 1 0 4.515649 -1.544635 1.659575 63 6 0 2.557136 1.759095 0.995798 64 8 0 2.218430 1.548700 2.290642 65 8 0 1.846727 2.508936 0.353759 66 6 0 2.884022 0.677913 3.235270 67 1 0 3.005420 -0.317938 2.816563 68 1 0 3.842992 1.098600 3.532936 69 1 0 2.216874 0.627050 4.097351 70 19 0 -0.605834 2.191474 0.273260 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1457812 0.0579950 0.0533144 Leave Link 202 at Wed Oct 22 22:18:02 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 5962.5513363565 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 Wed Oct 22 22:18:02 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= 1.00D-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= 634 637 645 646 647 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:18:04 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 22:18:04 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_input0081-185347/Gau-62841.chk" B after Tr= 0.010718 -0.023785 -0.010466 Rot= 1.000000 -0.000143 0.000188 0.000054 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.014332 0.034368 0.015730 Rot= 1.000000 0.000242 -0.000287 -0.000006 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.27D-01 Max alpha theta= 8.108 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 22 22:18:06 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= 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= -2771.93452072902 DIIS: error= 7.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.93452072902 IErMin= 1 ErrMin= 7.64D-04 ErrMax= 7.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-03 BMatP= 1.09D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 120.626 Goal= None Shift= 0.000 RMSDP=8.48D-05 MaxDP=7.98D-03 OVMax= 8.06D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.48D-05 CP: 1.00D+00 E= -2771.93516189736 Delta-E= -0.000641168348 Rises=F Damp=F DIIS: error= 5.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.93516189736 IErMin= 2 ErrMin= 5.37D-04 ErrMax= 5.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-04 BMatP= 1.09D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.37D-03 Coeff-Com: 0.310D+00 0.690D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.309D+00 0.691D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.45D-05 MaxDP=6.48D-03 DE=-6.41D-04 OVMax= 7.49D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.06D-05 CP: 1.00D+00 7.86D-01 E= -2771.93512510420 Delta-E= 0.000036793163 Rises=F Damp=F DIIS: error= 6.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.93516189736 IErMin= 2 ErrMin= 5.37D-04 ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-04 BMatP= 3.88D-04 IDIUse=3 WtCom= 2.88D-01 WtEn= 7.12D-01 Coeff-Com: 0.228D-02 0.514D+00 0.483D+00 Coeff-En: 0.000D+00 0.523D+00 0.477D+00 Coeff: 0.656D-03 0.521D+00 0.479D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=3.90D-03 DE= 3.68D-05 OVMax= 5.05D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.02D-06 CP: 1.00D+00 9.19D-01 4.85D-01 E= -2771.93543991742 Delta-E= -0.000314813216 Rises=F Damp=F DIIS: error= 7.40D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.93543991742 IErMin= 4 ErrMin= 7.40D-05 ErrMax= 7.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 3.88D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.702D-02 0.310D+00 0.301D+00 0.396D+00 Coeff: -0.702D-02 0.310D+00 0.301D+00 0.396D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.88D-06 MaxDP=5.37D-04 DE=-3.15D-04 OVMax= 9.36D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 9.20D-01 5.02D-01 4.59D-01 E= -2771.93545036688 Delta-E= -0.000010449463 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.93545036688 IErMin= 5 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-07 BMatP= 1.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-02 0.104D+00 0.103D+00 0.191D+00 0.606D+00 Coeff: -0.364D-02 0.104D+00 0.103D+00 0.191D+00 0.606D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=9.46D-05 DE=-1.04D-05 OVMax= 1.26D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.14D-07 CP: 1.00D+00 9.21D-01 5.03D-01 4.93D-01 7.39D-01 E= -2771.93545062819 Delta-E= -0.000000261307 Rises=F Damp=F DIIS: error= 5.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.93545062819 IErMin= 6 ErrMin= 5.74D-06 ErrMax= 5.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-08 BMatP= 3.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02 0.262D-01 0.270D-01 0.636D-01 0.328D+00 0.557D+00 Coeff: -0.127D-02 0.262D-01 0.270D-01 0.636D-01 0.328D+00 0.557D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.89D-07 MaxDP=3.73D-05 DE=-2.61D-07 OVMax= 6.23D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.65D-07 CP: 1.00D+00 9.21D-01 5.03D-01 5.00D-01 8.11D-01 CP: 7.13D-01 E= -2771.93545066988 Delta-E= -0.000000041695 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.93545066988 IErMin= 7 ErrMin= 2.07D-06 ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-09 BMatP= 5.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-03 0.216D-02 0.275D-02 0.121D-01 0.109D+00 0.312D+00 Coeff-Com: 0.562D+00 Coeff: -0.273D-03 0.216D-02 0.275D-02 0.121D-01 0.109D+00 0.312D+00 Coeff: 0.562D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=2.15D-05 DE=-4.17D-08 OVMax= 3.39D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 9.21D-01 5.03D-01 5.01D-01 8.24D-01 CP: 7.66D-01 6.56D-01 E= -2771.93545067451 Delta-E= -0.000000004628 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.93545067451 IErMin= 8 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 7.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-04-0.341D-02-0.313D-02-0.349D-02 0.156D-01 0.115D+00 Coeff-Com: 0.393D+00 0.487D+00 Coeff: 0.536D-04-0.341D-02-0.313D-02-0.349D-02 0.156D-01 0.115D+00 Coeff: 0.393D+00 0.487D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.80D-08 MaxDP=9.58D-06 DE=-4.63D-09 OVMax= 1.26D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.68D-08 CP: 1.00D+00 9.21D-01 5.03D-01 5.02D-01 8.28D-01 CP: 7.84D-01 7.56D-01 5.67D-01 E= -2771.93545067624 Delta-E= -0.000000001726 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.93545067624 IErMin= 9 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-11 BMatP= 2.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-04-0.177D-02-0.169D-02-0.257D-02-0.139D-02 0.294D-01 Coeff-Com: 0.144D+00 0.241D+00 0.593D+00 Coeff: 0.436D-04-0.177D-02-0.169D-02-0.257D-02-0.139D-02 0.294D-01 Coeff: 0.144D+00 0.241D+00 0.593D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=1.47D-06 DE=-1.73D-09 OVMax= 1.80D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 9.21D-01 5.03D-01 5.02D-01 8.29D-01 CP: 7.88D-01 7.68D-01 6.16D-01 7.86D-01 E= -2771.93545067634 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 5.44D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.93545067634 IErMin=10 ErrMin= 5.44D-08 ErrMax= 5.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 8.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-04-0.441D-03-0.451D-03-0.859D-03-0.341D-02-0.246D-02 Coeff-Com: 0.165D-01 0.548D-01 0.323D+00 0.614D+00 Coeff: 0.161D-04-0.441D-03-0.451D-03-0.859D-03-0.341D-02-0.246D-02 Coeff: 0.165D-01 0.548D-01 0.323D+00 0.614D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.44D-09 MaxDP=4.57D-07 DE=-9.82D-11 OVMax= 1.03D-06 SCF Done: E(RB3LYP) = -2771.93545068 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0072 KE= 2.752214725151D+03 PE=-1.840406494371D+04 EE= 6.917363431524D+03 Leave Link 502 at Wed Oct 22 22:20:54 2014, MaxMem= 1048576000 cpu: 1341.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 22:20:54 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 Wed Oct 22 22:20:54 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 Wed Oct 22 22:21:48 2014, MaxMem= 1048576000 cpu: 423.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.02832570D-01 3.02329286D-02 1.05608047D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003105212 0.000371786 -0.003202247 2 6 0.004364613 0.007400269 -0.004664343 3 6 0.001784301 0.003389496 -0.001918371 4 6 -0.000864029 -0.000126802 0.005056362 5 6 0.000639583 -0.003321059 -0.001004707 6 1 -0.000546864 -0.003364430 -0.000198448 7 1 -0.003108301 -0.000359508 -0.001744760 8 1 -0.001210972 0.001311740 -0.000034619 9 1 0.001779300 -0.002189304 0.001074190 10 8 0.001609666 -0.008143716 0.002447638 11 8 -0.005511480 0.004027257 0.002080071 12 8 -0.010245046 0.002471191 0.001004690 13 1 0.004311522 -0.003153467 0.001548539 14 8 0.004503802 -0.000404626 -0.000330309 15 1 -0.002044533 0.001768065 -0.003375062 16 6 0.000830982 -0.005405379 0.014320901 17 8 0.000180178 0.002954390 -0.008917398 18 8 0.003294403 0.004852799 0.000109057 19 6 -0.003398036 -0.001178149 0.000444384 20 1 0.000343666 0.001475979 -0.000919802 21 1 -0.000223600 0.000556120 -0.000756677 22 1 0.001091118 0.000854204 -0.001554424 23 6 0.002103988 -0.002602422 0.001146636 24 6 0.005615981 0.002529689 -0.004356151 25 6 0.001881724 -0.000963003 -0.000594946 26 6 -0.000233981 -0.002618297 0.003222958 27 6 0.002922774 -0.000882032 0.001134305 28 1 0.003938705 -0.001078763 -0.000353637 29 1 0.001448763 -0.002728871 0.001363750 30 1 0.001323900 -0.002997662 -0.002089559 31 1 -0.004561746 -0.001558953 -0.001756902 32 1 -0.002999212 0.005285943 0.000400463 33 8 -0.002107527 0.005927016 0.006714898 34 8 -0.001675177 -0.011576091 0.001430188 35 8 -0.000101113 0.001799875 0.000622356 36 1 -0.004610144 -0.001345719 0.000079999 37 8 0.001749841 -0.001778400 -0.001097368 38 1 -0.000550712 0.003773966 -0.000204806 39 6 -0.000723534 -0.004367003 0.000778578 40 8 0.000718373 0.003580592 -0.000893932 41 8 0.000068290 0.002586578 0.000859280 42 6 -0.001924528 0.002658462 -0.002024287 43 1 0.000004925 -0.000470326 0.000008399 44 1 -0.000103666 -0.000291094 0.000103615 45 1 0.001108551 -0.001268173 0.000175765 46 6 0.000994400 0.000620180 0.001404847 47 6 -0.003055736 0.003207510 -0.002220093 48 6 0.000120254 0.003001046 -0.002762335 49 6 -0.000799826 0.000606568 0.004949604 50 6 0.000155801 0.006455824 -0.001681861 51 1 0.000912548 0.001483342 -0.002529710 52 1 0.002373912 -0.002214644 0.000134499 53 1 0.000737977 -0.001557788 -0.001724091 54 1 -0.000683888 0.001490705 -0.001950376 55 1 0.001563969 0.001044987 0.001710568 56 8 0.001064386 -0.006066612 0.000624779 57 8 0.002559755 0.001251129 0.003288364 58 1 -0.005294103 -0.000466416 0.000385771 59 8 -0.004314604 -0.001598593 -0.000996196 60 1 0.003811141 -0.001749467 0.002896137 61 8 0.000019269 0.002786585 0.001160740 62 1 -0.000064729 -0.000864119 -0.003677813 63 6 0.003761225 -0.008865077 0.020353659 64 8 0.002305817 0.005153314 -0.012245809 65 8 0.003305821 0.003214432 -0.004436679 66 6 0.001267884 0.000236629 -0.002000746 67 1 0.000193876 -0.002034717 -0.001566434 68 1 0.000922666 0.000618658 -0.000867633 69 1 -0.000885915 0.001580373 -0.001208294 70 19 -0.008741434 -0.002736021 -0.001175170 ------------------------------------------------------------------- Cartesian Forces: Max 0.020353659 RMS 0.003506846 Leave Link 716 at Wed Oct 22 22:21:48 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.025775155 RMS 0.004380722 Search for a local minimum. Step number 5 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .43807D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00302 0.00318 0.00334 0.00434 Eigenvalues --- 0.00446 0.00767 0.00781 0.00800 0.00972 Eigenvalues --- 0.01046 0.01342 0.01362 0.01393 0.01470 Eigenvalues --- 0.01476 0.01478 0.01529 0.01560 0.01579 Eigenvalues --- 0.01580 0.01588 0.01640 0.01652 0.01660 Eigenvalues --- 0.01676 0.01769 0.01805 0.01902 0.02136 Eigenvalues --- 0.02177 0.02209 0.02279 0.02416 0.02973 Eigenvalues --- 0.02982 0.03167 0.03467 0.03577 0.03856 Eigenvalues --- 0.04126 0.04286 0.04415 0.04586 0.04646 Eigenvalues --- 0.04681 0.04745 0.04752 0.04803 0.04853 Eigenvalues --- 0.05106 0.05163 0.05283 0.05302 0.05503 Eigenvalues --- 0.05560 0.05810 0.06082 0.06089 0.06176 Eigenvalues --- 0.06343 0.06600 0.06718 0.06759 0.07082 Eigenvalues --- 0.07135 0.07206 0.07398 0.07603 0.08020 Eigenvalues --- 0.08259 0.09632 0.09736 0.10187 0.10236 Eigenvalues --- 0.10260 0.10397 0.10661 0.10748 0.10850 Eigenvalues --- 0.10874 0.10955 0.11551 0.12865 0.12917 Eigenvalues --- 0.13249 0.14789 0.15815 0.15861 0.15984 Eigenvalues --- 0.15999 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 0.16004 0.16029 Eigenvalues --- 0.16355 0.16875 0.17236 0.17775 0.18092 Eigenvalues --- 0.18381 0.18681 0.18981 0.19313 0.19464 Eigenvalues --- 0.20159 0.20715 0.21242 0.21337 0.22734 Eigenvalues --- 0.23545 0.24009 0.24669 0.24688 0.24896 Eigenvalues --- 0.24931 0.24978 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25518 0.25554 Eigenvalues --- 0.26094 0.26195 0.26299 0.26616 0.26665 Eigenvalues --- 0.26926 0.28445 0.28806 0.30021 0.30618 Eigenvalues --- 0.31023 0.31395 0.31491 0.31546 0.31650 Eigenvalues --- 0.31684 0.31747 0.31802 0.31887 0.31954 Eigenvalues --- 0.31987 0.32006 0.32101 0.33365 0.34004 Eigenvalues --- 0.34076 0.34082 0.34191 0.34198 0.34218 Eigenvalues --- 0.34267 0.34356 0.34399 0.34411 0.38662 Eigenvalues --- 0.39375 0.40972 0.41175 0.41630 0.41787 Eigenvalues --- 0.42288 0.42820 0.43569 0.44120 0.44235 Eigenvalues --- 0.44267 0.44811 0.44968 0.45207 0.45395 Eigenvalues --- 0.45510 0.46188 0.46581 0.47252 0.51957 Eigenvalues --- 0.52685 0.53464 0.55055 0.56592 0.57257 Eigenvalues --- 0.57362 0.57557 0.57722 0.57947 0.58122 Eigenvalues --- 0.96515 0.96772 0.98722 1.35681 RFO step: Lambda=-3.26894095D-02 EMin= 2.65316664D-03 Quartic linear search produced a step of -0.10934. Iteration 1 RMS(Cart)= 0.21173887 RMS(Int)= 0.01162502 Iteration 2 RMS(Cart)= 0.03610477 RMS(Int)= 0.00039227 Iteration 3 RMS(Cart)= 0.00053030 RMS(Int)= 0.00031379 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00031379 ITry= 1 IFail=0 DXMaxC= 1.53D+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 2.52055 0.00129 -0.00014 0.00390 0.00382 2.52437 R2 2.58900 0.00410 0.00009 0.00452 0.00481 2.59381 R3 2.83222 0.00518 -0.00088 0.02772 0.02685 2.85906 R4 2.93822 0.00513 -0.00076 0.04264 0.04181 2.98003 R5 2.05643 0.00253 0.00039 0.00199 0.00238 2.05881 R6 2.74578 -0.00239 0.00047 -0.01307 -0.01246 2.73332 R7 2.68089 -0.00113 0.00051 -0.00167 -0.00115 2.67974 R8 2.92380 -0.00008 0.00042 -0.00569 -0.00542 2.91838 R9 2.05565 0.00341 0.00020 0.00758 0.00778 2.06343 R10 2.67509 -0.00358 0.00040 -0.01474 -0.01434 2.66075 R11 2.85912 -0.00120 -0.00019 -0.00034 -0.00068 2.85843 R12 2.05436 0.00336 0.00025 0.00678 0.00703 2.06139 R13 2.70453 -0.00446 -0.00018 -0.00748 -0.00766 2.69687 R14 2.04363 0.00177 0.00010 0.00355 0.00365 2.04729 R15 2.70275 0.00294 0.00006 0.01039 0.01045 2.71320 R16 1.84314 -0.00304 -0.00006 -0.00456 -0.00462 1.83851 R17 1.84148 -0.00385 -0.00015 -0.00474 -0.00489 1.83659 R18 2.55715 -0.01126 0.00150 -0.04118 -0.03968 2.51747 R19 2.29305 0.00414 0.00011 0.00276 0.00287 2.29592 R20 2.73446 -0.00254 -0.00024 -0.00285 -0.00309 2.73137 R21 2.05912 -0.00008 0.00011 -0.00163 -0.00152 2.05760 R22 2.06561 0.00014 0.00003 0.00012 0.00015 2.06576 R23 2.06261 0.00003 0.00025 -0.00325 -0.00300 2.05961 R24 2.87535 0.00337 -0.00041 0.01943 0.01965 2.89500 R25 2.07353 0.00233 0.00014 0.00515 0.00529 2.07882 R26 2.71330 0.01233 0.00003 0.01649 0.01655 2.72985 R27 2.89767 0.00439 -0.00049 0.01722 0.01673 2.91441 R28 2.88882 0.00421 0.00021 0.02210 0.02239 2.91121 R29 2.05994 0.00243 0.00046 0.00133 0.00180 2.06173 R30 2.71210 0.00288 0.00007 0.00069 0.00043 2.71254 R31 2.66306 0.00551 0.00026 0.00209 0.00235 2.66541 R32 2.95864 -0.00301 0.00018 -0.01239 -0.01253 2.94611 R33 2.06664 0.00293 0.00017 0.00640 0.00657 2.07321 R34 2.68845 -0.00363 0.00018 -0.01194 -0.01175 2.67670 R35 2.90836 0.00015 -0.00006 -0.00159 -0.00173 2.90662 R36 2.06586 0.00342 0.00019 0.00779 0.00798 2.07384 R37 2.69042 -0.00256 -0.00002 -0.00523 -0.00524 2.68518 R38 2.04264 0.00487 0.00051 0.00349 0.00400 2.04664 R39 2.69478 0.01234 -0.00034 0.02800 0.02766 2.72244 R40 1.83775 -0.00394 -0.00006 -0.00767 -0.00774 1.83001 R41 1.84056 -0.00376 -0.00019 -0.00408 -0.00427 1.83629 R42 2.52791 0.00330 0.00040 0.00071 0.00111 2.52902 R43 2.29291 0.00056 0.00021 -0.00226 -0.00206 2.29085 R44 6.25118 -0.00343 0.00071 -0.07099 -0.07028 6.18089 R45 2.72909 0.00146 -0.00067 0.01271 0.01203 2.74112 R46 2.06381 0.00006 0.00005 -0.00062 -0.00056 2.06325 R47 2.06752 -0.00002 0.00006 -0.00063 -0.00057 2.06695 R48 2.05695 0.00024 0.00010 -0.00058 -0.00048 2.05646 R49 2.95561 0.00579 -0.00040 0.00691 0.00662 2.96223 R50 2.06137 0.00302 0.00029 0.00495 0.00524 2.06661 R51 2.68800 0.00102 -0.00008 0.00217 0.00194 2.68994 R52 2.90247 -0.00925 -0.00059 -0.01361 -0.01419 2.88828 R53 2.95511 -0.00162 -0.00038 0.00694 0.00649 2.96160 R54 2.06575 0.00185 0.00030 0.00135 0.00166 2.06740 R55 2.69855 -0.00637 0.00035 -0.01802 -0.01773 2.68082 R56 2.65418 -0.00201 0.00027 -0.00767 -0.00740 2.64678 R57 2.91141 -0.00057 0.00030 -0.00219 -0.00193 2.90947 R58 2.05684 0.00324 0.00022 0.00675 0.00697 2.06381 R59 2.68843 -0.00291 -0.00006 -0.00580 -0.00586 2.68257 R60 2.93200 0.00266 0.00019 0.00649 0.00686 2.93885 R61 2.05851 0.00221 0.00044 -0.00154 -0.00110 2.05741 R62 2.68491 -0.00316 -0.00011 -0.00571 -0.00582 2.67908 R63 2.05727 0.00227 0.00026 0.00331 0.00357 2.06084 R64 1.84468 -0.00437 -0.00008 -0.00675 -0.00682 1.83785 R65 1.84132 -0.00407 -0.00011 -0.00577 -0.00588 1.83544 R66 1.84124 -0.00345 -0.00013 -0.00433 -0.00446 1.83678 R67 2.56029 -0.01891 0.00174 -0.05877 -0.05704 2.50325 R68 2.29830 0.00239 0.00012 0.00210 0.00222 2.30052 R69 2.73430 -0.00324 -0.00021 -0.00540 -0.00561 2.72870 R70 2.05431 0.00249 0.00011 0.00624 0.00635 2.06066 R71 2.05729 0.00081 0.00012 0.00110 0.00122 2.05851 R72 2.06219 -0.00049 0.00014 -0.00317 -0.00302 2.05917 A1 2.16760 -0.00064 0.00021 -0.00873 -0.00879 2.15881 A2 2.23509 0.00123 -0.00127 0.02672 0.02557 2.26066 A3 1.87855 -0.00058 0.00112 -0.01851 -0.01727 1.86128 A4 1.92796 -0.00048 0.00055 -0.01789 -0.01786 1.91010 A5 1.99615 -0.00130 0.00040 -0.01637 -0.01696 1.97919 A6 2.02185 0.00704 -0.00316 0.12941 0.12622 2.14807 A7 1.82447 -0.00044 0.00060 -0.02778 -0.02813 1.79634 A8 1.92934 -0.00381 0.00036 -0.04634 -0.04737 1.88198 A9 1.74815 -0.00193 0.00165 -0.03821 -0.03734 1.71081 A10 1.96192 0.00051 0.00021 -0.00604 -0.00597 1.95595 A11 1.86929 -0.00037 0.00006 -0.00132 -0.00158 1.86770 A12 1.96789 0.00372 -0.00143 0.06360 0.06195 2.02984 A13 1.88878 0.00003 0.00039 -0.00912 -0.00878 1.88000 A14 1.93162 -0.00409 0.00137 -0.05965 -0.05763 1.87399 A15 1.83716 0.00019 -0.00065 0.01328 0.01126 1.84842 A16 1.91451 -0.00008 0.00048 -0.00989 -0.00975 1.90476 A17 1.83755 -0.00007 0.00103 -0.01444 -0.01322 1.82432 A18 1.98587 -0.00047 -0.00052 0.00472 0.00421 1.99008 A19 1.92371 0.00026 0.00004 0.00014 0.00023 1.92394 A20 1.96378 0.00037 -0.00035 0.01001 0.00967 1.97344 A21 1.83201 -0.00001 -0.00063 0.00857 0.00786 1.83988 A22 2.05533 -0.00008 0.00055 -0.01059 -0.01078 2.04456 A23 2.10979 -0.00009 0.00015 -0.00134 -0.00101 2.10878 A24 2.11788 0.00015 -0.00068 0.01138 0.01085 2.12872 A25 2.09654 0.00035 0.00003 0.00295 0.00221 2.09876 A26 2.19061 0.00213 -0.00311 0.11048 0.10738 2.29798 A27 1.94195 -0.00127 -0.00029 -0.00017 -0.00046 1.94149 A28 1.90821 -0.00246 0.00051 -0.01902 -0.01851 1.88969 A29 2.05516 0.00480 -0.00033 0.02185 0.02151 2.07667 A30 2.11997 0.00200 0.00019 0.00369 0.00388 2.12385 A31 2.09725 -0.00663 0.00030 -0.02497 -0.02467 2.07258 A32 2.13587 -0.00429 -0.00012 -0.01310 -0.01322 2.12264 A33 1.84485 -0.00203 0.00029 -0.01325 -0.01306 1.83179 A34 1.93562 -0.00043 0.00048 -0.00835 -0.00795 1.92768 A35 1.93792 -0.00253 0.00052 -0.01956 -0.01915 1.91877 A36 1.90807 0.00137 -0.00021 0.00971 0.00942 1.91749 A37 1.92052 0.00185 -0.00056 0.01608 0.01540 1.93591 A38 1.91565 0.00172 -0.00051 0.01502 0.01441 1.93007 A39 1.87901 0.00584 0.00018 0.02307 0.02357 1.90258 A40 1.92375 0.00559 0.00075 0.02074 0.02116 1.94490 A41 2.03556 -0.01732 -0.00199 -0.02176 -0.02392 2.01165 A42 1.92444 -0.01051 -0.00099 -0.03485 -0.03593 1.88851 A43 1.85605 0.00220 -0.00003 -0.00606 -0.00603 1.85002 A44 1.84313 0.01347 0.00201 0.01486 0.01738 1.86051 A45 1.83026 0.00483 0.00094 0.00104 0.00257 1.83283 A46 1.93387 0.00190 0.00002 0.01956 0.01896 1.95284 A47 2.09042 -0.02575 -0.00138 -0.03371 -0.03543 2.05499 A48 1.96275 -0.00744 0.00079 -0.04936 -0.04879 1.91396 A49 1.79836 0.00721 -0.00045 0.01907 0.01869 1.81705 A50 1.84625 0.01839 0.00016 0.03611 0.03738 1.88363 A51 1.88172 0.00701 0.00058 0.02968 0.02999 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0.00024 0.00021 -0.00072 -0.00050 0.98936 D123 3.08200 0.00032 -0.00007 0.00397 0.00389 3.08589 D124 -2.43780 -0.00581 -0.00104 -0.02011 -0.02128 -2.45908 D125 1.70172 0.00102 -0.00022 -0.00931 -0.00940 1.69232 D126 -0.39084 0.00194 0.00010 -0.00333 -0.00326 -0.39410 D127 1.72576 -0.00784 -0.00029 -0.04052 -0.04083 1.68494 D128 -0.41790 -0.00101 0.00054 -0.02972 -0.02895 -0.44685 D129 -2.51046 -0.00008 0.00086 -0.02374 -0.02281 -2.53327 D130 -0.44710 -0.00516 0.00024 -0.03863 -0.03847 -0.48557 D131 -2.59076 0.00167 0.00107 -0.02783 -0.02659 -2.61735 D132 1.59986 0.00259 0.00139 -0.02186 -0.02045 1.57941 D133 1.19237 0.00250 -0.00138 0.06238 0.06116 1.25353 D134 -0.93703 0.00222 -0.00097 0.05034 0.04947 -0.88756 D135 -2.93290 0.00915 -0.00114 0.06952 0.06853 -2.86437 D136 1.53596 0.00086 -0.00149 0.02080 0.01912 1.55508 D137 -1.55530 -0.00200 -0.00333 0.00342 -0.00002 -1.55531 D138 -2.69100 0.00228 -0.00082 0.01584 0.01493 -2.67607 D139 0.50093 -0.00058 -0.00266 -0.00154 -0.00421 0.49672 D140 -0.64190 -0.00082 -0.00150 0.01956 0.01821 -0.62368 D141 2.55003 -0.00368 -0.00335 0.00219 -0.00092 2.54911 D142 1.72294 0.00081 -0.00061 0.01205 0.01162 1.73456 D143 -0.32327 0.00054 -0.00113 0.02255 0.02146 -0.30181 D144 -2.33480 -0.00005 -0.00043 0.00711 0.00666 -2.32814 D145 -0.28674 0.00042 -0.00036 0.01082 0.01062 -0.27612 D146 -2.33296 0.00015 -0.00088 0.02131 0.02046 -2.31250 D147 1.93870 -0.00044 -0.00018 0.00587 0.00566 1.94436 D148 -2.37472 0.00174 -0.00038 0.01618 0.01604 -2.35868 D149 1.86225 0.00147 -0.00090 0.02667 0.02588 1.88813 D150 -0.14928 0.00088 -0.00020 0.01123 0.01108 -0.13820 D151 -0.78896 -0.00066 0.00110 -0.03611 -0.03449 -0.82344 D152 -2.86909 -0.00076 0.00099 -0.03146 -0.03008 -2.89917 D153 1.33782 0.00129 0.00104 -0.02508 -0.02365 1.31417 D154 -0.93634 0.00107 -0.00143 0.03778 0.03618 -0.90016 D155 1.23125 0.00263 -0.00120 0.04472 0.04354 1.27479 D156 -3.07462 0.00123 -0.00170 0.04809 0.04654 -3.02808 D157 0.97565 0.00097 -0.00052 0.02309 0.02248 0.99813 D158 3.03734 0.00102 0.00008 0.01785 0.01780 3.05514 D159 -1.24772 0.00061 -0.00079 0.02491 0.02406 -1.22366 D160 3.04422 0.00071 -0.00037 0.01620 0.01583 3.06006 D161 -1.17727 0.00076 0.00023 0.01095 0.01116 -1.16612 D162 0.82085 0.00035 -0.00063 0.01802 0.01742 0.83827 D163 -1.24284 -0.00006 -0.00060 0.01723 0.01662 -1.22622 D164 0.81885 -0.00001 0.00000 0.01198 0.01194 0.83079 D165 2.81697 -0.00042 -0.00087 0.01904 0.01821 2.83517 D166 -0.94241 0.00205 -0.00163 0.04880 0.04730 -0.89511 D167 1.27127 0.00124 -0.00158 0.04207 0.04038 1.31165 D168 -2.99610 0.00131 -0.00120 0.03713 0.03591 -2.96019 D169 -2.66870 -0.00590 -0.00016 -0.00473 -0.00495 -2.67365 D170 -0.60317 0.00139 0.00028 -0.00528 -0.00496 -0.60813 D171 1.48495 0.00012 0.00071 -0.01677 -0.01608 1.46887 D172 1.57608 -0.00502 -0.00132 0.01683 0.01545 1.59154 D173 -2.64157 0.00228 -0.00089 0.01628 0.01544 -2.62613 D174 -0.55345 0.00100 -0.00045 0.00479 0.00432 -0.54913 D175 -0.45908 -0.00495 0.00006 -0.00549 -0.00549 -0.46457 D176 1.60646 0.00235 0.00050 -0.00604 -0.00551 1.60095 D177 -2.58861 0.00107 0.00094 -0.01754 -0.01663 -2.60524 D178 1.18235 0.00223 0.00032 0.00542 0.00572 1.18807 D179 -1.02505 -0.00193 -0.00005 -0.00117 -0.00114 -1.02618 D180 -3.09248 -0.00062 0.00068 -0.01401 -0.01338 -3.10587 D181 0.01807 -0.00219 0.00017 -0.03336 -0.03332 -0.01525 D182 3.11036 0.00031 0.00197 -0.01723 -0.01514 3.09523 D183 -0.89866 -0.00051 0.00091 -0.01895 -0.01800 -0.91667 D184 1.25736 -0.00056 0.00070 -0.01794 -0.01727 1.24009 D185 -2.95555 -0.00068 0.00057 -0.01672 -0.01616 -2.97171 Item Value Threshold Converged? Maximum Force 0.025775 0.000450 NO RMS Force 0.004381 0.000300 NO Maximum Displacement 1.532976 0.001800 NO RMS Displacement 0.240494 0.001200 NO Predicted change in Energy=-2.289669D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:21:48 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 -3.905572 0.727371 1.037822 2 6 0 -3.100055 -1.415120 0.179182 3 6 0 -4.485122 -1.490003 -0.571016 4 6 0 -5.614526 -0.801117 0.225772 5 6 0 -5.166713 0.588954 0.619702 6 1 0 -4.741311 -2.547363 -0.663997 7 1 0 -6.448494 -0.744367 -0.475094 8 1 0 -5.845016 1.433679 0.612390 9 1 0 -2.990481 -2.284976 0.825943 10 8 0 -3.008131 -0.308905 1.106511 11 8 0 -1.866694 -1.214392 -0.491198 12 8 0 -4.515250 -0.969189 -1.878811 13 1 0 -4.360612 -0.008657 -1.879301 14 8 0 -6.097575 -1.566684 1.329059 15 1 0 -5.421727 -1.554766 2.027370 16 6 0 -3.149536 1.981326 1.418652 17 8 0 -2.704390 2.112572 2.667390 18 8 0 -2.801673 2.794562 0.585745 19 6 0 -3.182710 1.264294 3.735453 20 1 0 -2.898735 1.779245 4.651832 21 1 0 -4.270291 1.165436 3.686687 22 1 0 -2.705921 0.286085 3.675006 23 6 0 -0.363346 -0.784752 -2.235693 24 6 0 0.925370 -1.176629 -0.181909 25 6 0 0.968109 -2.643664 -0.650167 26 6 0 -0.422958 -3.047547 -1.226652 27 6 0 -1.292474 -1.849332 -1.643820 28 1 0 0.216828 -1.231798 -3.056481 29 1 0 1.145360 -3.263333 0.237644 30 1 0 -0.194427 -3.617994 -2.135889 31 1 0 -2.042222 -2.160656 -2.360705 32 1 0 0.159416 -1.150007 0.594579 33 8 0 0.564198 -0.285115 -1.247350 34 8 0 2.073676 -0.655349 0.449834 35 8 0 1.908011 -2.913522 -1.674908 36 1 0 2.766936 -3.062834 -1.253300 37 8 0 -1.211815 -3.797947 -0.313599 38 1 0 -0.867581 -4.705980 -0.278625 39 6 0 -1.071702 0.446115 -2.837105 40 8 0 -0.164916 1.378889 -3.151292 41 8 0 -2.261540 0.603800 -3.007439 42 6 0 -0.669639 2.574048 -3.800069 43 1 0 -1.103887 2.318024 -4.768552 44 1 0 -1.438790 3.052908 -3.187319 45 1 0 0.191066 3.228674 -3.922143 46 6 0 3.734808 1.104303 0.463686 47 6 0 6.002494 0.504698 0.721187 48 6 0 5.769438 -0.536442 -0.426797 49 6 0 4.397400 -1.219526 -0.280642 50 6 0 3.233042 -0.188680 -0.266807 51 1 0 4.067511 1.844983 -0.268892 52 1 0 6.517715 -1.327311 -0.341139 53 1 0 4.298613 -1.847233 -1.164704 54 1 0 2.949780 0.066201 -1.288619 55 1 0 6.629655 0.071946 1.506222 56 8 0 4.786870 0.822014 1.380036 57 8 0 6.525938 1.711088 0.239151 58 1 0 7.304920 1.502521 -0.304486 59 8 0 5.964742 0.015937 -1.719805 60 1 0 5.442839 0.831150 -1.799914 61 8 0 4.370332 -2.092328 0.836223 62 1 0 4.424657 -1.544437 1.637232 63 6 0 2.573033 1.810905 1.161561 64 8 0 2.196880 1.546113 2.403788 65 8 0 1.938382 2.638956 0.534210 66 6 0 2.808451 0.555194 3.257656 67 1 0 2.846603 -0.407821 2.747520 68 1 0 3.799393 0.885943 3.566281 69 1 0 2.139496 0.493296 4.115582 70 19 0 -1.417050 1.951071 0.046277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1437180 0.0582343 0.0536933 Leave Link 202 at Wed Oct 22 22:21:48 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 5977.3997609549 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 Wed Oct 22 22:21:48 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= 1.04D-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= 638 639 640 645 646 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:21:50 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 Wed Oct 22 22:21:50 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_input0081-185347/Gau-62841.chk" B after Tr= -0.060954 -0.033999 -0.027386 Rot= 0.999993 0.000901 0.002056 -0.002824 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= -2771.54568181816 Leave Link 401 at Wed Oct 22 22:22:02 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= -2771.45001460577 DIIS: error= 7.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.45001460577 IErMin= 1 ErrMin= 7.59D-03 ErrMax= 7.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-01 BMatP= 1.50D-01 IDIUse=3 WtCom= 9.24D-01 WtEn= 7.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.883 Goal= None Shift= 0.000 GapD= 0.883 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.17D-03 MaxDP=5.33D-02 OVMax= 8.38D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.16D-03 CP: 9.96D-01 E= -2771.70226457674 Delta-E= -0.252249970974 Rises=F Damp=F DIIS: error= 2.60D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.70226457674 IErMin= 2 ErrMin= 2.60D-03 ErrMax= 2.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-02 BMatP= 1.50D-01 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.60D-02 Coeff-Com: 0.823D-01 0.918D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.802D-01 0.920D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.24D-04 MaxDP=4.43D-02 DE=-2.52D-01 OVMax= 5.69D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 4.22D-04 CP: 9.95D-01 9.74D-01 E= -2771.68661664021 Delta-E= 0.015647936534 Rises=F Damp=F DIIS: error= 4.35D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.70226457674 IErMin= 2 ErrMin= 2.60D-03 ErrMax= 4.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-02 BMatP= 1.46D-02 IDIUse=3 WtCom= 1.32D-01 WtEn= 8.68D-01 Coeff-Com: -0.273D-01 0.635D+00 0.392D+00 Coeff-En: 0.000D+00 0.665D+00 0.335D+00 Coeff: -0.359D-02 0.661D+00 0.342D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=2.31D-04 MaxDP=2.81D-02 DE= 1.56D-02 OVMax= 4.18D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 8.34D-05 CP: 9.95D-01 1.03D+00 5.10D-01 E= -2771.71492728616 Delta-E= -0.028310645956 Rises=F Damp=F DIIS: error= 6.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.71492728616 IErMin= 4 ErrMin= 6.00D-04 ErrMax= 6.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-04 BMatP= 1.46D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.00D-03 Coeff-Com: -0.207D-01 0.265D+00 0.136D+00 0.619D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.206D-01 0.264D+00 0.136D+00 0.621D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=4.97D-05 MaxDP=3.68D-03 DE=-2.83D-02 OVMax= 4.02D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.45D-05 CP: 9.95D-01 1.04D+00 4.68D-01 6.58D-01 E= -2771.71533451141 Delta-E= -0.000407225245 Rises=F Damp=F DIIS: error= 2.51D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.71533451141 IErMin= 5 ErrMin= 2.51D-04 ErrMax= 2.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 6.35D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03 Coeff-Com: -0.935D-02 0.984D-01 0.417D-01 0.377D+00 0.492D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.143D+00 0.857D+00 Coeff: -0.933D-02 0.982D-01 0.416D-01 0.377D+00 0.493D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=2.20D-03 DE=-4.07D-04 OVMax= 3.64D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.46D-05 CP: 9.95D-01 1.04D+00 4.65D-01 7.27D-01 6.85D-01 E= -2771.71545012159 Delta-E= -0.000115610183 Rises=F Damp=F DIIS: error= 8.35D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.71545012159 IErMin= 6 ErrMin= 8.35D-05 ErrMax= 8.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 1.65D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-02 0.265D-01 0.767D-02 0.144D+00 0.277D+00 0.548D+00 Coeff: -0.300D-02 0.265D-01 0.767D-02 0.144D+00 0.277D+00 0.548D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=7.25D-06 MaxDP=8.92D-04 DE=-1.16D-04 OVMax= 1.56D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.49D-06 CP: 9.95D-01 1.04D+00 4.67D-01 7.50D-01 7.35D-01 CP: 6.61D-01 E= -2771.71545917561 Delta-E= -0.000009054016 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.71545917561 IErMin= 7 ErrMin= 4.33D-05 ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-06 BMatP= 1.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-03 0.120D-02-0.219D-02 0.374D-01 0.111D+00 0.381D+00 Coeff-Com: 0.471D+00 Coeff: -0.472D-03 0.120D-02-0.219D-02 0.374D-01 0.111D+00 0.381D+00 Coeff: 0.471D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=3.80D-04 DE=-9.05D-06 OVMax= 6.38D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 9.95D-01 1.04D+00 4.67D-01 7.49D-01 7.34D-01 CP: 7.22D-01 5.33D-01 E= -2771.71546212684 Delta-E= -0.000002951230 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.71546212684 IErMin= 8 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-07 BMatP= 4.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-03-0.307D-02-0.238D-02 0.185D-02 0.269D-01 0.154D+00 Coeff-Com: 0.279D+00 0.544D+00 Coeff: 0.130D-03-0.307D-02-0.238D-02 0.185D-02 0.269D-01 0.154D+00 Coeff: 0.279D+00 0.544D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=8.58D-07 MaxDP=8.85D-05 DE=-2.95D-06 OVMax= 1.32D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.22D-07 CP: 9.95D-01 1.04D+00 4.67D-01 7.50D-01 7.39D-01 CP: 7.29D-01 5.94D-01 7.45D-01 E= -2771.71546236119 Delta-E= -0.000000234357 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.71546236119 IErMin= 9 ErrMin= 3.09D-06 ErrMax= 3.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 3.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-03-0.177D-02-0.978D-03-0.328D-02 0.129D-02 0.380D-01 Coeff-Com: 0.920D-01 0.272D+00 0.603D+00 Coeff: 0.117D-03-0.177D-02-0.978D-03-0.328D-02 0.129D-02 0.380D-01 Coeff: 0.920D-01 0.272D+00 0.603D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=2.73D-05 DE=-2.34D-07 OVMax= 2.72D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.06D-07 CP: 9.95D-01 1.04D+00 4.67D-01 7.50D-01 7.41D-01 CP: 7.36D-01 6.04D-01 7.66D-01 7.88D-01 E= -2771.71546237672 Delta-E= -0.000000015525 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.71546237672 IErMin=10 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-09 BMatP= 2.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-04-0.561D-03-0.229D-03-0.192D-02-0.239D-02 0.245D-02 Coeff-Com: 0.171D-01 0.826D-01 0.338D+00 0.565D+00 Coeff: 0.448D-04-0.561D-03-0.229D-03-0.192D-02-0.239D-02 0.245D-02 Coeff: 0.171D-01 0.826D-01 0.338D+00 0.565D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=9.55D-06 DE=-1.55D-08 OVMax= 2.11D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.94D-08 CP: 9.95D-01 1.04D+00 4.67D-01 7.50D-01 7.41D-01 CP: 7.37D-01 6.05D-01 7.78D-01 8.16D-01 6.91D-01 E= -2771.71546237949 Delta-E= -0.000000002772 Rises=F Damp=F DIIS: error= 4.69D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.71546237949 IErMin=11 ErrMin= 4.69D-07 ErrMax= 4.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-10 BMatP= 3.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-04-0.688D-04 0.104D-04-0.657D-03-0.165D-02-0.449D-02 Coeff-Com: -0.396D-02 0.701D-02 0.112D+00 0.358D+00 0.533D+00 Coeff: 0.102D-04-0.688D-04 0.104D-04-0.657D-03-0.165D-02-0.449D-02 Coeff: -0.396D-02 0.701D-02 0.112D+00 0.358D+00 0.533D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=4.54D-08 MaxDP=4.78D-06 DE=-2.77D-09 OVMax= 9.19D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.11D-08 CP: 9.95D-01 1.04D+00 4.67D-01 7.50D-01 7.41D-01 CP: 7.37D-01 6.06D-01 7.82D-01 8.27D-01 7.69D-01 CP: 7.11D-01 E= -2771.71546237985 Delta-E= -0.000000000364 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.71546237985 IErMin=12 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-11 BMatP= 7.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.725D-06 0.235D-04 0.277D-04-0.140D-03-0.606D-03-0.257D-02 Coeff-Com: -0.376D-02-0.468D-02 0.267D-01 0.142D+00 0.293D+00 0.550D+00 Coeff: 0.725D-06 0.235D-04 0.277D-04-0.140D-03-0.606D-03-0.257D-02 Coeff: -0.376D-02-0.468D-02 0.267D-01 0.142D+00 0.293D+00 0.550D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=1.45D-06 DE=-3.64D-10 OVMax= 2.55D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 9.95D-01 1.04D+00 4.67D-01 7.50D-01 7.41D-01 CP: 7.37D-01 6.06D-01 7.83D-01 8.35D-01 7.74D-01 CP: 7.53D-01 7.08D-01 E= -2771.71546237993 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 4.84D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2771.71546237993 IErMin=13 ErrMin= 4.84D-08 ErrMax= 4.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-12 BMatP= 6.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.970D-06 0.235D-04 0.143D-04 0.538D-05-0.142D-03-0.925D-03 Coeff-Com: -0.178D-02-0.404D-02-0.185D-03 0.350D-01 0.948D-01 0.323D+00 Coeff-Com: 0.554D+00 Coeff: -0.970D-06 0.235D-04 0.143D-04 0.538D-05-0.142D-03-0.925D-03 Coeff: -0.178D-02-0.404D-02-0.185D-03 0.350D-01 0.948D-01 0.323D+00 Coeff: 0.554D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=5.02D-09 MaxDP=4.75D-07 DE=-7.46D-11 OVMax= 6.19D-07 SCF Done: E(RB3LYP) = -2771.71546238 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0066 KE= 2.753517309664D+03 PE=-1.843439243613D+04 EE= 6.931759903134D+03 Leave Link 502 at Wed Oct 22 22:25:44 2014, MaxMem= 1048576000 cpu: 1771.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 22:25:44 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 Wed Oct 22 22:25:44 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 Wed Oct 22 22:26:37 2014, MaxMem= 1048576000 cpu: 420.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.01412416D+00-2.13720072D-01 1.06877664D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003107460 0.004223590 -0.003444727 2 6 0.007631215 -0.008660791 0.002007296 3 6 0.005528472 0.004411874 -0.003747651 4 6 -0.002344362 -0.004162590 0.005523555 5 6 0.000555473 0.002265883 0.003388602 6 1 0.001510637 -0.000603634 -0.001100646 7 1 -0.001334694 -0.000018405 0.001064543 8 1 -0.000693548 0.000638608 -0.000876106 9 1 -0.002998660 -0.004331553 -0.001064050 10 8 -0.003137020 0.002251362 0.008272338 11 8 -0.008982769 0.010923272 -0.008068696 12 8 0.008783616 -0.001946764 -0.005182767 13 1 0.003478484 -0.003137581 0.000189649 14 8 0.003642306 0.003091692 -0.000247978 15 1 -0.001662210 -0.000192674 0.000173042 16 6 -0.079275449 0.013340399 0.048759131 17 8 0.003719716 0.002806321 -0.007829092 18 8 -0.292589044 0.161331974 0.122502959 19 6 -0.001996646 -0.002664572 0.002759118 20 1 0.000642705 -0.000326989 -0.000140881 21 1 0.000693958 0.000477361 -0.000520463 22 1 0.000862733 -0.000748719 0.000360976 23 6 0.005098788 0.000795800 -0.002621924 24 6 0.005512435 -0.000487121 -0.005587901 25 6 -0.004340728 -0.000055527 0.000711219 26 6 -0.003733037 -0.002282615 0.000828678 27 6 0.000800736 0.003899397 0.005937959 28 1 -0.000587619 -0.002226658 0.000371229 29 1 0.001873350 0.000201345 0.000491943 30 1 -0.001200477 -0.001519824 -0.000122481 31 1 -0.006968449 0.000528964 -0.003024356 32 1 0.000097077 0.003184887 0.003168741 33 8 -0.005265452 0.000769011 0.001632614 34 8 0.000552432 -0.004592317 -0.001626277 35 8 0.003895651 0.003501107 0.001165375 36 1 0.001526302 -0.000929137 -0.000425792 37 8 0.000566139 -0.001344953 -0.000134256 38 1 -0.000373808 0.001626720 0.000114993 39 6 0.005355144 0.003786077 0.002273209 40 8 0.002916572 0.002766206 -0.002277552 41 8 -0.005340320 -0.005225992 0.003837744 42 6 -0.000667252 -0.001847376 0.000092614 43 1 0.000102337 -0.000257168 -0.000249358 44 1 0.000475655 0.000053244 0.000230885 45 1 0.000764629 -0.000602237 0.000456167 46 6 -0.006896698 0.000257637 0.001099259 47 6 -0.002134078 0.000109980 -0.000360582 48 6 0.002796274 0.001875359 0.001307964 49 6 -0.002489312 -0.000588279 -0.001379904 50 6 -0.000071220 0.004161670 0.001069571 51 1 0.002637083 -0.001651576 -0.000949310 52 1 0.000827318 -0.000488306 -0.000140666 53 1 -0.001519956 -0.003545690 -0.001467826 54 1 -0.001260370 0.000783596 -0.000518729 55 1 0.001300592 0.000393090 0.001575999 56 8 0.000878856 -0.005830589 -0.002158303 57 8 0.003387412 0.000332771 -0.000369730 58 1 -0.001304994 0.000990998 -0.001973038 59 8 -0.002062142 -0.000065694 -0.000075945 60 1 0.002143397 0.000663221 0.000572431 61 8 -0.000402326 0.000310452 0.000185049 62 1 -0.000208139 -0.000509718 -0.000630719 63 6 -0.003551302 0.006123641 -0.006977156 64 8 -0.000770370 -0.003320544 0.010574807 65 8 -0.005090566 -0.001340622 -0.004498576 66 6 -0.001582146 0.001943141 -0.000586804 67 1 0.000366323 -0.000470675 0.000973090 68 1 -0.000259487 -0.001185799 0.000726417 69 1 0.000288932 -0.000558599 0.001159090 70 19 0.368774441 -0.177099361 -0.165178012 ------------------------------------------------------------------- Cartesian Forces: Max 0.368774441 RMS 0.039765762 Leave Link 716 at Wed Oct 22 22:26:37 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 2.109146122 RMS 0.190453971 Search for a local minimum. Step number 6 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19045D+00 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 6 5 DE= 2.20D-01 DEPred=-2.29D-02 R=-9.61D+00 Trust test=-9.61D+00 RLast= 6.67D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.80136. Iteration 1 RMS(Cart)= 0.17580749 RMS(Int)= 0.00738366 Iteration 2 RMS(Cart)= 0.02206682 RMS(Int)= 0.00012564 Iteration 3 RMS(Cart)= 0.00023074 RMS(Int)= 0.00005013 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005013 ITry= 1 IFail=0 DXMaxC= 1.22D+00 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52437 -0.12643 -0.00306 0.00000 -0.00307 2.52130 R2 2.59381 0.48090 -0.00386 0.00000 -0.00389 2.58992 R3 2.85906 0.00226 -0.02151 0.00000 -0.02151 2.83755 R4 2.98003 0.10065 -0.03350 0.00000 -0.03349 2.94654 R5 2.05881 0.00252 -0.00191 0.00000 -0.00191 2.05690 R6 2.73332 0.44320 0.00999 0.00000 0.00996 2.74328 R7 2.67974 0.35781 0.00093 0.00000 0.00093 2.68066 R8 2.91838 -0.05841 0.00435 0.00000 0.00437 2.92275 R9 2.06343 0.00033 -0.00624 0.00000 -0.00624 2.05719 R10 2.66075 0.00250 0.01149 0.00000 0.01149 2.67224 R11 2.85843 -0.25355 0.00055 0.00000 0.00057 2.85901 R12 2.06139 0.00034 -0.00563 0.00000 -0.00563 2.05576 R13 2.69687 -0.00229 0.00614 0.00000 0.00614 2.70301 R14 2.04729 0.00094 -0.00293 0.00000 -0.00293 2.04436 R15 2.71320 0.35169 -0.00837 0.00000 -0.00837 2.70483 R16 1.83851 -0.00254 0.00370 0.00000 0.00370 1.84222 R17 1.83659 -0.00104 0.00392 0.00000 0.00392 1.84051 R18 2.51747 -0.00377 0.03180 0.00000 0.03180 2.54927 R19 2.29592 -0.05977 -0.00230 0.00000 -0.00230 2.29362 R20 2.73137 0.00368 0.00248 0.00000 0.00248 2.73385 R21 2.05760 -0.00011 0.00122 0.00000 0.00122 2.05882 R22 2.06576 -0.00071 -0.00012 0.00000 -0.00012 2.06564 R23 2.05961 0.00103 0.00241 0.00000 0.00241 2.06201 R24 2.89500 0.20011 -0.01575 0.00000 -0.01585 2.87915 R25 2.07882 0.00032 -0.00424 0.00000 -0.00424 2.07458 R26 2.72985 0.06312 -0.01326 0.00000 -0.01327 2.71658 R27 2.91441 -0.25072 -0.01341 0.00000 -0.01341 2.90100 R28 2.91121 -0.11848 -0.01794 0.00000 -0.01796 2.89325 R29 2.06173 0.00226 -0.00144 0.00000 -0.00144 2.06029 R30 2.71254 -0.02163 -0.00035 0.00000 -0.00029 2.71224 R31 2.66541 -0.01601 -0.00189 0.00000 -0.00189 2.66352 R32 2.94611 -0.04113 0.01004 0.00000 0.01010 2.95620 R33 2.07321 0.00059 -0.00526 0.00000 -0.00526 2.06794 R34 2.67670 0.00258 0.00942 0.00000 0.00942 2.68612 R35 2.90662 0.06644 0.00139 0.00000 0.00141 2.90803 R36 2.07384 0.00064 -0.00640 0.00000 -0.00640 2.06744 R37 2.68518 -0.00028 0.00420 0.00000 0.00420 2.68938 R38 2.04664 0.00667 -0.00321 0.00000 -0.00321 2.04344 R39 2.72244 -0.01119 -0.02217 0.00000 -0.02217 2.70028 R40 1.83001 0.00131 0.00620 0.00000 0.00620 1.83621 R41 1.83629 -0.00165 0.00342 0.00000 0.00342 1.83971 R42 2.52902 0.00293 -0.00089 0.00000 -0.00089 2.52813 R43 2.29085 0.00402 0.00165 0.00000 0.00165 2.29250 R44 6.18089 -0.26604 0.05632 0.00000 0.05632 6.23721 R45 2.74112 -0.00265 -0.00964 0.00000 -0.00964 2.73148 R46 2.06325 0.00024 0.00045 0.00000 0.00045 2.06370 R47 2.06695 -0.00018 0.00046 0.00000 0.00046 2.06741 R48 2.05646 0.00019 0.00039 0.00000 0.00039 2.05685 R49 2.96223 -0.00999 -0.00530 0.00000 -0.00532 2.95691 R50 2.06661 0.00032 -0.00420 0.00000 -0.00420 2.06241 R51 2.68994 0.00181 -0.00155 0.00000 -0.00153 2.68840 R52 2.88828 0.00924 0.01137 0.00000 0.01137 2.89965 R53 2.96160 0.00156 -0.00520 0.00000 -0.00519 2.95641 R54 2.06740 0.00172 -0.00133 0.00000 -0.00133 2.06607 R55 2.68082 0.00318 0.01420 0.00000 0.01421 2.69504 R56 2.64678 0.00273 0.00593 0.00000 0.00593 2.65271 R57 2.90947 0.00371 0.00155 0.00000 0.00156 2.91103 R58 2.06381 0.00091 -0.00559 0.00000 -0.00559 2.05822 R59 2.68257 -0.00021 0.00469 0.00000 0.00469 2.68726 R60 2.93885 -0.00197 -0.00549 0.00000 -0.00552 2.93333 R61 2.05741 0.00337 0.00088 0.00000 0.00088 2.05829 R62 2.67908 -0.00022 0.00466 0.00000 0.00466 2.68375 R63 2.06084 0.00100 -0.00286 0.00000 -0.00286 2.05798 R64 1.83785 -0.00016 0.00547 0.00000 0.00547 1.84332 R65 1.83544 -0.00064 0.00471 0.00000 0.00471 1.84015 R66 1.83678 -0.00082 0.00357 0.00000 0.00357 1.84036 R67 2.50325 0.01333 0.04571 0.00000 0.04571 2.54896 R68 2.30052 0.00406 -0.00178 0.00000 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-0.01396 0.00000 -0.01397 0.82430 D163 -1.22622 -0.00024 -0.01332 0.00000 -0.01332 -1.23954 D164 0.83079 0.00050 -0.00957 0.00000 -0.00957 0.82122 D165 2.83517 0.00077 -0.01459 0.00000 -0.01460 2.82058 D166 -0.89511 0.00163 -0.03791 0.00000 -0.03793 -0.93304 D167 1.31165 0.00096 -0.03236 0.00000 -0.03234 1.27931 D168 -2.96019 0.00125 -0.02877 0.00000 -0.02877 -2.98896 D169 -2.67365 0.00420 0.00396 0.00000 0.00397 -2.66967 D170 -0.60813 -0.00123 0.00398 0.00000 0.00397 -0.60416 D171 1.46887 0.00028 0.01289 0.00000 0.01289 1.48176 D172 1.59154 0.00286 -0.01238 0.00000 -0.01238 1.57916 D173 -2.62613 -0.00257 -0.01237 0.00000 -0.01238 -2.63851 D174 -0.54913 -0.00106 -0.00346 0.00000 -0.00346 -0.55259 D175 -0.46457 0.00343 0.00440 0.00000 0.00441 -0.46016 D176 1.60095 -0.00200 0.00442 0.00000 0.00441 1.60536 D177 -2.60524 -0.00049 0.01333 0.00000 0.01333 -2.59191 D178 1.18807 -0.00227 -0.00458 0.00000 -0.00458 1.18349 D179 -1.02618 0.00186 0.00091 0.00000 0.00090 -1.02529 D180 -3.10587 0.00069 0.01073 0.00000 0.01074 -3.09513 D181 -0.01525 0.00071 0.02670 0.00000 0.02672 0.01147 D182 3.09523 -0.00167 0.01213 0.00000 0.01211 3.10734 D183 -0.91667 -0.00034 0.01443 0.00000 0.01442 -0.90225 D184 1.24009 0.00007 0.01384 0.00000 0.01384 1.25393 D185 -2.97171 -0.00026 0.01295 0.00000 0.01295 -2.95876 Item Value Threshold Converged? Maximum Force 2.109146 0.000450 NO RMS Force 0.190454 0.000300 NO Maximum Displacement 1.223442 0.001800 NO RMS Displacement 0.192903 0.001200 NO Predicted change in Energy=-1.481684D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:26:37 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 -4.064273 0.742464 1.029662 2 6 0 -3.033987 -1.368233 0.345480 3 6 0 -4.291529 -1.557591 -0.556719 4 6 0 -5.559047 -0.921380 0.060342 5 6 0 -5.257937 0.498980 0.485594 6 1 0 -4.460905 -2.629024 -0.648562 7 1 0 -6.297052 -0.926185 -0.738886 8 1 0 -5.990094 1.288056 0.377612 9 1 0 -2.927993 -2.210947 1.026182 10 8 0 -3.097301 -0.210219 1.218621 11 8 0 -1.799847 -1.111259 -0.305007 12 8 0 -4.110831 -1.091172 -1.879386 13 1 0 -4.049816 -0.118588 -1.906003 14 8 0 -6.143016 -1.697993 1.110014 15 1 0 -5.568857 -1.655550 1.895589 16 6 0 -3.486008 2.061130 1.455611 17 8 0 -3.128468 2.207952 2.748069 18 8 0 -3.191142 2.915745 0.645778 19 6 0 -3.516897 1.258918 3.768546 20 1 0 -3.360840 1.770384 4.717766 21 1 0 -4.572039 0.991404 3.668759 22 1 0 -2.899223 0.360812 3.718185 23 6 0 -0.381425 -0.717905 -2.140041 24 6 0 0.964372 -1.212737 -0.146460 25 6 0 0.955647 -2.661982 -0.640131 26 6 0 -0.479836 -2.988027 -1.169559 27 6 0 -1.313874 -1.736947 -1.497087 28 1 0 0.085971 -1.191393 -3.013290 29 1 0 1.142668 -3.299870 0.229142 30 1 0 -0.336795 -3.531083 -2.108474 31 1 0 -2.120237 -1.984345 -2.173748 32 1 0 0.228063 -1.186076 0.657160 33 8 0 0.631911 -0.305300 -1.207587 34 8 0 2.126087 -0.696838 0.462546 35 8 0 1.873477 -2.923538 -1.693530 36 1 0 2.752948 -3.077115 -1.309981 37 8 0 -1.251779 -3.739472 -0.239604 38 1 0 -0.950767 -4.665160 -0.255686 39 6 0 -1.032554 0.575740 -2.649133 40 8 0 -0.078700 1.412703 -3.072735 41 8 0 -2.217139 0.836693 -2.668383 42 6 0 -0.530950 2.670837 -3.622146 43 1 0 -1.120664 2.498472 -4.524992 44 1 0 -1.149290 3.211825 -2.899733 45 1 0 0.368167 3.238868 -3.853724 46 6 0 3.736656 1.069400 0.331072 47 6 0 6.032979 0.501768 0.556005 48 6 0 5.783047 -0.619799 -0.505679 49 6 0 4.421143 -1.306221 -0.288802 50 6 0 3.257842 -0.278596 -0.302979 51 1 0 4.029854 1.768659 -0.453901 52 1 0 6.542079 -1.391462 -0.384492 53 1 0 4.290785 -1.990324 -1.126277 54 1 0 2.947733 -0.095689 -1.330781 55 1 0 6.672297 0.130093 1.361286 56 8 0 4.829708 0.879805 1.221692 57 8 0 6.552728 1.660051 -0.042969 58 1 0 7.340556 1.417944 -0.564700 59 8 0 5.954560 -0.148178 -1.836224 60 1 0 5.404500 0.641638 -1.984015 61 8 0 4.426841 -2.121706 0.873893 62 1 0 4.499120 -1.545374 1.655590 63 6 0 2.562377 1.769954 1.027323 64 8 0 2.215408 1.548591 2.311850 65 8 0 1.867054 2.535519 0.386886 66 6 0 2.870203 0.653332 3.240104 67 1 0 2.975041 -0.337445 2.803531 68 1 0 3.835906 1.056277 3.540995 69 1 0 2.202095 0.600740 4.100936 70 19 0 -0.769632 2.152497 0.238532 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1452298 0.0580203 0.0533747 Leave Link 202 at Wed Oct 22 22:26:38 2014, MaxMem= 1048576000 cpu: 0.4 (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 5960.8454246795 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 Wed Oct 22 22:26:38 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= 1.01D-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= 646 647 648 648 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:26:39 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 22:26:39 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_input0081-185347/Gau-62841.chk" B after Tr= -0.012045 -0.005686 -0.004595 Rot= 1.000000 0.000125 0.000385 -0.000538 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.049157 0.027994 0.022641 Rot= 0.999996 -0.000764 -0.001676 0.002283 Ang= -0.34 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.99D-01 Max alpha theta= 7.542 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 22 22:26:41 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= 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= -2771.93568614687 DIIS: error= 4.95D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.93568614687 IErMin= 1 ErrMin= 4.95D-04 ErrMax= 4.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-03 BMatP= 1.38D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.95D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 119.354 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=8.98D-03 OVMax= 8.77D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.05D-04 CP: 1.00D+00 E= -2771.93658371550 Delta-E= -0.000897568632 Rises=F Damp=F DIIS: error= 5.73D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.93658371550 IErMin= 1 ErrMin= 4.95D-04 ErrMax= 5.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-04 BMatP= 1.38D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.73D-03 Coeff-Com: 0.284D+00 0.716D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.283D+00 0.717D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.27D-05 MaxDP=8.86D-03 DE=-8.98D-04 OVMax= 1.19D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 4.88D-05 CP: 1.00D+00 8.13D-01 E= -2771.93640814517 Delta-E= 0.000175570332 Rises=F Damp=F DIIS: error= 7.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.93658371550 IErMin= 1 ErrMin= 4.95D-04 ErrMax= 7.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-04 BMatP= 4.24D-04 IDIUse=3 WtCom= 2.74D-01 WtEn= 7.26D-01 Coeff-Com: 0.695D-02 0.553D+00 0.440D+00 Coeff-En: 0.000D+00 0.581D+00 0.419D+00 Coeff: 0.190D-02 0.574D+00 0.424D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.94D-05 MaxDP=4.69D-03 DE= 1.76D-04 OVMax= 7.28D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.29D-06 CP: 1.00D+00 9.31D-01 4.89D-01 E= -2771.93689395141 Delta-E= -0.000485806248 Rises=F Damp=F DIIS: error= 8.88D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.93689395141 IErMin= 4 ErrMin= 8.88D-05 ErrMax= 8.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 4.24D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-02 0.316D+00 0.240D+00 0.449D+00 Coeff: -0.487D-02 0.316D+00 0.240D+00 0.449D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.41D-06 MaxDP=5.78D-04 DE=-4.86D-04 OVMax= 5.99D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.56D-06 CP: 1.00D+00 9.41D-01 4.65D-01 5.14D-01 E= -2771.93690451613 Delta-E= -0.000010564718 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.93690451613 IErMin= 5 ErrMin= 2.02D-05 ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-07 BMatP= 1.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-02 0.119D+00 0.887D-01 0.240D+00 0.555D+00 Coeff: -0.328D-02 0.119D+00 0.887D-01 0.240D+00 0.555D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=1.24D-04 DE=-1.06D-05 OVMax= 2.00D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.91D-07 CP: 1.00D+00 9.42D-01 4.65D-01 5.47D-01 6.55D-01 E= -2771.93690505240 Delta-E= -0.000000536271 Rises=F Damp=F DIIS: error= 3.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.93690505240 IErMin= 6 ErrMin= 3.72D-06 ErrMax= 3.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-08 BMatP= 7.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02 0.352D-01 0.256D-01 0.866D-01 0.280D+00 0.574D+00 Coeff: -0.129D-02 0.352D-01 0.256D-01 0.866D-01 0.280D+00 0.574D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.39D-07 MaxDP=5.28D-05 DE=-5.36D-07 OVMax= 9.27D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.94D-07 CP: 1.00D+00 9.42D-01 4.66D-01 5.56D-01 7.23D-01 CP: 7.09D-01 E= -2771.93690509230 Delta-E= -0.000000039898 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.93690509230 IErMin= 7 ErrMin= 1.94D-06 ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 5.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-03 0.532D-02 0.325D-02 0.210D-01 0.970D-01 0.347D+00 Coeff-Com: 0.527D+00 Coeff: -0.334D-03 0.532D-02 0.325D-02 0.210D-01 0.970D-01 0.347D+00 Coeff: 0.527D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=1.87D-05 DE=-3.99D-08 OVMax= 4.06D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 9.42D-01 4.66D-01 5.59D-01 7.20D-01 CP: 7.70D-01 5.35D-01 E= -2771.93690510048 Delta-E= -0.000000008182 Rises=F Damp=F DIIS: error= 6.90D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.93690510048 IErMin= 8 ErrMin= 6.90D-07 ErrMax= 6.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-04-0.232D-02-0.218D-02-0.121D-02 0.101D-01 0.106D+00 Coeff-Com: 0.315D+00 0.574D+00 Coeff: 0.212D-04-0.232D-02-0.218D-02-0.121D-02 0.101D-01 0.106D+00 Coeff: 0.315D+00 0.574D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.46D-08 MaxDP=5.64D-06 DE=-8.18D-09 OVMax= 1.16D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.29D-08 CP: 1.00D+00 9.42D-01 4.66D-01 5.58D-01 7.25D-01 CP: 7.82D-01 6.28D-01 6.41D-01 E= -2771.93690510170 Delta-E= -0.000000001221 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.93690510170 IErMin= 9 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-04-0.167D-02-0.150D-02-0.196D-02-0.713D-03 0.384D-01 Coeff-Com: 0.146D+00 0.326D+00 0.495D+00 Coeff: 0.318D-04-0.167D-02-0.150D-02-0.196D-02-0.713D-03 0.384D-01 Coeff: 0.146D+00 0.326D+00 0.495D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=1.08D-06 DE=-1.22D-09 OVMax= 2.05D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 9.42D-01 4.66D-01 5.59D-01 7.25D-01 CP: 7.84D-01 6.39D-01 6.65D-01 6.45D-01 E= -2771.93690510214 Delta-E= -0.000000000433 Rises=F Damp=F DIIS: error= 6.05D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.93690510214 IErMin=10 ErrMin= 6.05D-08 ErrMax= 6.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-04-0.601D-03-0.550D-03-0.845D-03-0.184D-02 0.723D-02 Coeff-Com: 0.389D-01 0.106D+00 0.263D+00 0.589D+00 Coeff: 0.146D-04-0.601D-03-0.550D-03-0.845D-03-0.184D-02 0.723D-02 Coeff: 0.389D-01 0.106D+00 0.263D+00 0.589D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.71D-09 MaxDP=4.75D-07 DE=-4.33D-10 OVMax= 7.80D-07 SCF Done: E(RB3LYP) = -2771.93690510 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0072 KE= 2.752198564410D+03 PE=-1.840053914493D+04 EE= 6.915558250738D+03 Leave Link 502 at Wed Oct 22 22:29:29 2014, MaxMem= 1048576000 cpu: 1335.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 22:29:29 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 Wed Oct 22 22:29:29 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Oct 22 22:30:22 2014, MaxMem= 1048576000 cpu: 422.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.48611580D-01-2.31183921D-02 1.06725984D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003046803 0.000941944 -0.003150197 2 6 0.004721924 0.004394643 -0.003482392 3 6 0.002886293 0.003917448 -0.002563089 4 6 -0.001009282 -0.000875485 0.005108533 5 6 0.000626820 -0.002247855 -0.000026781 6 1 -0.000146827 -0.002797145 -0.000351930 7 1 -0.002804081 -0.000290415 -0.001165609 8 1 -0.001091395 0.001170852 -0.000162051 9 1 0.000980214 -0.002605331 0.000638787 10 8 0.000856744 -0.005619659 0.003565197 11 8 -0.006048287 0.005352188 -0.000047479 12 8 -0.003898019 0.000751773 0.000470008 13 1 0.004332627 -0.003287171 0.001281094 14 8 0.004222875 0.000246352 -0.000315760 15 1 -0.002040244 0.001407203 -0.002697010 16 6 -0.004630139 -0.006485921 0.015466502 17 8 0.000210616 0.002974111 -0.008884567 18 8 -0.001183910 0.006456241 -0.000759092 19 6 -0.003378872 -0.001523594 0.001205557 20 1 0.000424561 0.001089485 -0.000768376 21 1 -0.000010851 0.000554322 -0.000698711 22 1 0.001066687 0.000560441 -0.001251457 23 6 0.002731500 -0.001887431 0.000258952 24 6 0.005819106 0.001970325 -0.004534606 25 6 0.000649284 -0.000646733 -0.000405470 26 6 -0.001099778 -0.002747139 0.002667885 27 6 0.001146671 0.000689524 0.002475378 28 1 0.003056932 -0.001239276 -0.000125122 29 1 0.001520224 -0.002134100 0.001180727 30 1 0.000888306 -0.002706935 -0.001655098 31 1 -0.006075916 -0.000998361 -0.002161950 32 1 -0.002407346 0.004832702 0.000933155 33 8 -0.003057605 0.005017295 0.005859818 34 8 -0.001379933 -0.010247637 0.000688818 35 8 0.000553083 0.002114471 0.000774264 36 1 -0.003413680 -0.001276078 -0.000058071 37 8 0.001569779 -0.001640742 -0.000942636 38 1 -0.000535938 0.003338838 -0.000163712 39 6 0.000296248 -0.002808241 0.000889387 40 8 0.001168147 0.003334005 -0.001186612 41 8 -0.000744869 0.001101945 0.001562101 42 6 -0.001735494 0.001816993 -0.001675400 43 1 0.000031212 -0.000444707 -0.000046176 44 1 0.000025153 -0.000251803 0.000119680 45 1 0.001059154 -0.001135053 0.000247929 46 6 -0.000548603 0.000759556 0.001487427 47 6 -0.002920219 0.002696614 -0.001753140 48 6 0.000656470 0.002832698 -0.001948603 49 6 -0.001161971 0.000312630 0.003728895 50 6 0.000032036 0.006063106 -0.001079176 51 1 0.001301227 0.000874284 -0.002196876 52 1 0.002054355 -0.001880709 0.000059233 53 1 0.000301060 -0.001930457 -0.001658700 54 1 -0.000798634 0.001390710 -0.001661315 55 1 0.001515948 0.000911387 0.001689840 56 8 0.001027847 -0.006127243 0.000085189 57 8 0.002704374 0.000970819 0.002523940 58 1 -0.004535536 -0.000232362 -0.000107041 59 8 -0.003869956 -0.001254466 -0.000841189 60 1 0.003478170 -0.001313109 0.002421932 61 8 -0.000078117 0.002312153 0.000996239 62 1 -0.000072609 -0.000757531 -0.003085925 63 6 0.000972094 -0.006029803 0.015282787 64 8 0.002006632 0.003385722 -0.007775423 65 8 -0.004804703 0.001402998 -0.005199916 66 6 0.000700895 0.000698795 -0.001935118 67 1 0.000222798 -0.001722200 -0.001065684 68 1 0.000757800 0.000247130 -0.000528641 69 1 -0.000605616 0.001195226 -0.000698082 70 19 0.010559369 -0.002942238 -0.002855073 ------------------------------------------------------------------- Cartesian Forces: Max 0.015466502 RMS 0.003120134 Leave Link 716 at Wed Oct 22 22:30:22 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.060543539 RMS 0.005384756 Search for a local minimum. Step number 7 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .53848D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 6 5 7 ITU= 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00315 0.00324 0.00348 0.00435 Eigenvalues --- 0.00444 0.00748 0.00793 0.00823 0.00996 Eigenvalues --- 0.01077 0.01172 0.01338 0.01457 0.01474 Eigenvalues --- 0.01478 0.01526 0.01560 0.01577 0.01579 Eigenvalues --- 0.01580 0.01629 0.01652 0.01660 0.01675 Eigenvalues --- 0.01724 0.01794 0.01901 0.02072 0.02173 Eigenvalues --- 0.02189 0.02220 0.02405 0.02532 0.02961 Eigenvalues --- 0.02982 0.03129 0.03457 0.03613 0.03855 Eigenvalues --- 0.04122 0.04213 0.04413 0.04586 0.04626 Eigenvalues --- 0.04669 0.04724 0.04756 0.04801 0.04857 Eigenvalues --- 0.05029 0.05125 0.05172 0.05355 0.05512 Eigenvalues --- 0.05572 0.05817 0.05985 0.06093 0.06338 Eigenvalues --- 0.06427 0.06631 0.06748 0.06959 0.07111 Eigenvalues --- 0.07176 0.07201 0.07391 0.07588 0.08002 Eigenvalues --- 0.08313 0.09626 0.09694 0.10217 0.10251 Eigenvalues --- 0.10282 0.10438 0.10671 0.10774 0.10828 Eigenvalues --- 0.10882 0.11244 0.11780 0.12840 0.12920 Eigenvalues --- 0.13262 0.14855 0.15539 0.15890 0.15974 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 0.16001 0.16015 0.16108 Eigenvalues --- 0.16329 0.16793 0.17232 0.17749 0.18132 Eigenvalues --- 0.18421 0.18921 0.19148 0.19420 0.20051 Eigenvalues --- 0.20259 0.20835 0.21249 0.21599 0.22567 Eigenvalues --- 0.23990 0.24343 0.24599 0.24777 0.24902 Eigenvalues --- 0.24949 0.24976 0.24988 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25496 0.25548 0.26086 Eigenvalues --- 0.26120 0.26232 0.26596 0.26655 0.26901 Eigenvalues --- 0.28441 0.28722 0.29919 0.30574 0.30947 Eigenvalues --- 0.31306 0.31477 0.31525 0.31570 0.31680 Eigenvalues --- 0.31737 0.31801 0.31871 0.31948 0.31982 Eigenvalues --- 0.32000 0.32092 0.33417 0.34004 0.34069 Eigenvalues --- 0.34076 0.34186 0.34196 0.34218 0.34260 Eigenvalues --- 0.34357 0.34399 0.34409 0.38460 0.39362 Eigenvalues --- 0.40800 0.40961 0.41461 0.41685 0.42240 Eigenvalues --- 0.42810 0.43448 0.44061 0.44211 0.44243 Eigenvalues --- 0.44645 0.44933 0.45206 0.45345 0.45453 Eigenvalues --- 0.46040 0.46461 0.47217 0.51858 0.52124 Eigenvalues --- 0.52998 0.55021 0.56156 0.57245 0.57359 Eigenvalues --- 0.57556 0.57719 0.57937 0.58122 0.96359 Eigenvalues --- 0.96634 0.98619 1.32148 2.45794 RFO step: Lambda=-2.78819825D-02 EMin= 2.93088038D-03 Quartic linear search produced a step of -0.35214. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.18760862 RMS(Int)= 0.00382828 Iteration 2 RMS(Cart)= 0.01026900 RMS(Int)= 0.00017152 Iteration 3 RMS(Cart)= 0.00006883 RMS(Int)= 0.00016975 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016975 ITry= 1 IFail=0 DXMaxC= 1.07D+00 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52130 -0.00215 -0.00026 0.00238 0.00188 2.52317 R2 2.58992 0.01351 -0.00033 0.01353 0.01317 2.60309 R3 2.83755 0.00150 -0.00188 0.01807 0.01620 2.85374 R4 2.94654 0.00166 -0.00293 0.02918 0.02650 2.97304 R5 2.05690 0.00251 -0.00017 0.00675 0.00658 2.06348 R6 2.74328 0.00754 0.00088 -0.00285 -0.00175 2.74153 R7 2.68066 0.00343 0.00008 0.00462 0.00470 2.68536 R8 2.92275 -0.00054 0.00037 -0.00352 -0.00316 2.91959 R9 2.05719 0.00281 -0.00054 0.01024 0.00970 2.06689 R10 2.67224 -0.00242 0.00100 -0.01087 -0.00987 2.66237 R11 2.85901 -0.00671 0.00004 -0.00688 -0.00705 2.85196 R12 2.05576 0.00276 -0.00049 0.00995 0.00946 2.06522 R13 2.70301 -0.00400 0.00054 -0.01029 -0.00975 2.69325 R14 2.04436 0.00161 -0.00026 0.00505 0.00480 2.04916 R15 2.70483 0.00596 -0.00073 0.01350 0.01277 2.71759 R16 1.84222 -0.00305 0.00032 -0.00598 -0.00565 1.83656 R17 1.84051 -0.00332 0.00034 -0.00702 -0.00668 1.83383 R18 2.54927 -0.01002 0.00278 -0.02840 -0.02563 2.52364 R19 2.29362 0.00476 -0.00020 0.00439 0.00419 2.29780 R20 2.73385 -0.00100 0.00022 -0.00528 -0.00507 2.72878 R21 2.05882 -0.00010 0.00011 -0.00058 -0.00047 2.05835 R22 2.06564 -0.00006 -0.00001 0.00032 0.00031 2.06595 R23 2.06201 0.00020 0.00021 -0.00066 -0.00045 2.06156 R24 2.87915 0.00876 -0.00134 0.02250 0.02136 2.90052 R25 2.07458 0.00194 -0.00037 0.00703 0.00666 2.08124 R26 2.71658 0.00138 -0.00115 0.01484 0.01370 2.73028 R27 2.90100 -0.00467 -0.00117 0.00586 0.00469 2.90569 R28 2.89325 -0.00079 -0.00156 0.01635 0.01482 2.90807 R29 2.06029 0.00243 -0.00013 0.00671 0.00659 2.06688 R30 2.71224 -0.00266 -0.00005 -0.00219 -0.00234 2.70990 R31 2.66352 -0.00559 -0.00016 0.00000 -0.00016 2.66336 R32 2.95620 -0.00089 0.00086 -0.00968 -0.00892 2.94728 R33 2.06794 0.00244 -0.00046 0.00875 0.00829 2.07623 R34 2.68612 -0.00253 0.00082 -0.01026 -0.00943 2.67669 R35 2.90803 0.00439 0.00012 0.00521 0.00528 2.91331 R36 2.06744 0.00288 -0.00056 0.01043 0.00987 2.07731 R37 2.68938 -0.00218 0.00037 -0.00598 -0.00562 2.68377 R38 2.04344 0.00611 -0.00028 0.01214 0.01186 2.05530 R39 2.70028 0.00182 -0.00193 0.02178 0.01985 2.72012 R40 1.83621 -0.00291 0.00054 -0.00853 -0.00799 1.82822 R41 1.83971 -0.00334 0.00030 -0.00674 -0.00645 1.83326 R42 2.52813 0.00327 -0.00008 0.00554 0.00547 2.53359 R43 2.29250 0.00094 0.00014 -0.00003 0.00011 2.29261 R44 6.23721 -0.00306 0.00492 -0.05883 -0.05392 6.18330 R45 2.73148 0.00070 -0.00084 0.00577 0.00493 2.73641 R46 2.06370 0.00009 0.00004 -0.00002 0.00002 2.06372 R47 2.06741 -0.00006 0.00004 -0.00012 -0.00008 2.06733 R48 2.05685 0.00023 0.00003 0.00045 0.00048 2.05733 R49 2.95691 -0.00343 -0.00046 -0.00039 -0.00081 2.95610 R50 2.06241 0.00249 -0.00037 0.00854 0.00818 2.07059 R51 2.68840 0.00053 -0.00014 0.00132 0.00116 2.68956 R52 2.89965 -0.00066 0.00099 -0.01566 -0.01467 2.88498 R53 2.95641 0.00201 -0.00046 0.00476 0.00427 2.96068 R54 2.06607 0.00182 -0.00012 0.00499 0.00487 2.07095 R55 2.69504 -0.00305 0.00124 -0.01463 -0.01342 2.68162 R56 2.65271 -0.00110 0.00052 -0.00525 -0.00474 2.64798 R57 2.91103 0.00120 0.00013 0.00157 0.00169 2.91272 R58 2.05822 0.00277 -0.00049 0.00966 0.00918 2.06740 R59 2.68726 -0.00238 0.00041 -0.00690 -0.00649 2.68077 R60 2.93333 -0.00009 -0.00047 0.00675 0.00633 2.93965 R61 2.05829 0.00245 0.00008 0.00426 0.00434 2.06263 R62 2.68375 -0.00260 0.00041 -0.00735 -0.00694 2.67681 R63 2.05798 0.00203 -0.00025 0.00652 0.00627 2.06425 R64 1.84332 -0.00355 0.00048 -0.00828 -0.00781 1.83552 R65 1.84015 -0.00340 0.00041 -0.00759 -0.00718 1.83297 R66 1.84036 -0.00293 0.00031 -0.00631 -0.00600 1.83436 R67 2.54896 -0.01284 0.00399 -0.04322 -0.03923 2.50972 R68 2.29874 0.00637 -0.00016 0.00489 0.00474 2.30347 R69 2.73319 -0.00249 0.00039 -0.00795 -0.00755 2.72563 R70 2.05557 0.00202 -0.00044 0.00761 0.00717 2.06274 R71 2.05753 0.00062 -0.00009 0.00230 0.00221 2.05974 R72 2.06159 -0.00024 0.00021 -0.00174 -0.00153 2.06006 A1 2.16589 0.00030 0.00060 -0.00315 -0.00256 2.16334 A2 2.24015 -0.01271 -0.00178 -0.00244 -0.00430 2.23585 A3 1.87510 0.01253 0.00121 0.00673 0.00786 1.88296 A4 1.92449 0.00089 0.00122 -0.02002 -0.01860 1.90589 A5 1.99294 -0.00446 0.00113 -0.01100 -0.01078 1.98216 A6 2.04692 -0.01067 -0.00883 0.07172 0.06254 2.10946 A7 1.81904 -0.00130 0.00191 -0.01554 -0.01390 1.80514 A8 1.92017 -0.00345 0.00323 -0.05422 -0.05023 1.86993 A9 1.74086 0.02112 0.00257 0.02167 0.02284 1.76370 A10 1.96076 0.00407 0.00041 0.00076 0.00156 1.96232 A11 1.86902 -0.00003 0.00009 -0.00238 -0.00253 1.86649 A12 1.98023 -0.00375 -0.00434 0.03849 0.03414 2.01437 A13 1.88705 -0.00459 0.00061 -0.01297 -0.01254 1.87450 A14 1.92007 0.00332 0.00407 -0.02876 -0.02491 1.89516 A15 1.83962 0.00046 -0.00087 0.00355 0.00239 1.84202 A16 1.91263 0.00375 0.00066 -0.00091 -0.00020 1.91243 A17 1.83489 0.00059 0.00094 -0.00155 -0.00055 1.83434 A18 1.98671 -0.00295 -0.00029 -0.00407 -0.00447 1.98223 A19 1.92375 -0.00019 -0.00001 0.00351 0.00342 1.92717 A20 1.96569 -0.00166 -0.00068 0.00156 0.00094 1.96663 A21 1.83359 0.00048 -0.00055 0.00166 0.00111 1.83469 A22 2.05331 0.00040 0.00071 -0.00211 -0.00160 2.05171 A23 2.10956 -0.00015 0.00008 -0.00127 -0.00119 2.10838 A24 2.12001 -0.00027 -0.00075 0.00279 0.00203 2.12203 A25 2.09711 -0.00052 -0.00020 0.00275 0.00316 2.10027 A26 2.21194 -0.06054 -0.00751 0.00397 -0.00354 2.20839 A27 1.94186 -0.00123 0.00003 -0.00404 -0.00401 1.93785 A28 1.90453 -0.00160 0.00130 -0.01394 -0.01265 1.89188 A29 2.05944 0.00416 -0.00151 0.02037 0.01870 2.07813 A30 2.12074 0.00129 -0.00027 0.00731 0.00688 2.12762 A31 2.09235 -0.00493 0.00173 -0.02306 -0.02152 2.07083 A32 2.13324 -0.00361 0.00092 -0.01545 -0.01453 2.11871 A33 1.84227 -0.00158 0.00091 -0.01074 -0.00988 1.83238 A34 1.93406 -0.00049 0.00055 -0.00391 -0.00339 1.93067 A35 1.93413 -0.00211 0.00133 -0.01502 -0.01374 1.92039 A36 1.90996 0.00122 -0.00066 0.00805 0.00736 1.91732 A37 1.92359 0.00140 -0.00108 0.01076 0.00961 1.93320 A38 1.91853 0.00149 -0.00101 0.01044 0.00939 1.92792 A39 1.88364 -0.00876 -0.00163 0.00257 0.00106 1.88470 A40 1.92800 0.00548 -0.00150 0.02717 0.02569 1.95368 A41 2.03084 0.01209 0.00166 -0.01525 -0.01367 2.01717 A42 1.91732 0.00347 0.00251 -0.02301 -0.02052 1.89680 A43 1.85484 0.00274 0.00043 0.00521 0.00559 1.86043 A44 1.84650 -0.01503 -0.00119 0.00084 -0.00025 1.84625 A45 1.83068 0.00388 -0.00015 0.01224 0.01229 1.84297 A46 1.93773 -0.00341 -0.00136 0.01200 0.01064 1.94837 A47 2.08344 0.00164 0.00246 -0.03142 -0.02904 2.05440 A48 1.95310 0.00014 0.00340 -0.03536 -0.03208 1.92102 A49 1.80206 -0.00144 -0.00130 0.01111 0.00996 1.81202 A50 1.85350 -0.00058 -0.00255 0.02662 0.02439 1.87789 A51 1.88771 0.00284 -0.00211 0.02474 0.02252 1.91023 A52 1.86990 0.00246 -0.00016 0.00572 0.00541 1.87531 A53 1.99265 -0.00320 -0.00094 0.00390 0.00327 1.99592 A54 1.87986 -0.00064 0.00067 -0.00034 0.00023 1.88009 A55 1.87901 -0.00139 0.00252 -0.03141 -0.02905 1.84996 A56 1.95096 0.00014 0.00000 -0.00158 -0.00171 1.94924 A57 1.98223 0.00394 -0.00035 0.00828 0.00767 1.98990 A58 1.84827 -0.00389 0.00171 -0.02145 -0.01965 1.82862 A59 1.96777 0.00169 -0.00073 0.00893 0.00823 1.97600 A60 1.86685 0.00228 -0.00056 0.00642 0.00587 1.87273 A61 1.84873 -0.00441 0.00026 -0.00269 -0.00233 1.84640 A62 1.94939 0.00064 -0.00037 0.00091 0.00051 1.94990 A63 1.84095 0.01954 0.00193 0.02577 0.02769 1.86864 A64 1.94136 -0.00120 0.00085 0.00143 0.00216 1.94353 A65 1.94764 -0.01130 -0.00127 -0.01901 -0.02064 1.92700 A66 1.87746 -0.01188 -0.00015 -0.00714 -0.00732 1.87015 A67 1.92339 0.00295 -0.00172 0.01827 0.01652 1.93991 A68 1.92980 0.00255 0.00042 -0.01651 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0.00267 -0.04300 -0.04032 2.16938 A124 1.92820 0.00004 0.00052 -0.00256 -0.00206 1.92614 A125 1.92818 -0.00030 0.00050 -0.00432 -0.00385 1.92434 A126 1.83279 -0.00201 0.00130 -0.01468 -0.01340 1.81939 A127 1.94176 0.00015 -0.00060 0.00320 0.00259 1.94435 A128 1.90902 0.00106 -0.00073 0.00883 0.00808 1.91709 A129 1.92086 0.00098 -0.00091 0.00884 0.00790 1.92876 D1 0.00645 0.00140 -0.00094 0.01147 0.01064 0.01710 D2 3.12181 0.00032 0.00114 -0.01330 -0.01199 3.10982 D3 3.07059 0.00430 -0.00027 0.03340 0.03311 3.10370 D4 -0.09724 0.00322 0.00180 0.00862 0.01048 -0.08676 D5 0.48504 -0.00370 -0.00411 0.01361 0.00951 0.49456 D6 -2.59290 -0.00518 -0.00454 -0.00413 -0.00868 -2.60157 D7 2.11144 -0.00229 0.00543 -0.04643 -0.04108 2.07036 D8 -1.18672 0.00107 0.00522 -0.01475 -0.00942 -1.19614 D9 -1.09736 -0.00002 0.00601 -0.02769 -0.02179 -1.11916 D10 1.88766 0.00333 0.00580 0.00398 0.00987 1.89753 D11 1.59051 -0.00156 0.00186 -0.02700 -0.02505 1.56546 D12 -0.47880 0.00174 0.00081 -0.01005 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-1.29003 D31 0.70588 0.00007 -0.00082 0.00095 0.00009 0.70597 D32 -1.35807 -0.00162 0.00006 -0.01896 -0.01876 -1.37683 D33 0.70915 0.00036 0.00090 -0.01615 -0.01515 0.69400 D34 2.70638 -0.00017 0.00066 -0.01713 -0.01637 2.69001 D35 -1.21202 0.00033 -0.00595 0.05036 0.04445 -1.16757 D36 1.00114 0.00557 -0.00551 0.05795 0.05247 1.05361 D37 3.03161 0.00206 -0.00327 0.03067 0.02732 3.05893 D38 -0.67612 0.00173 0.00381 -0.02139 -0.01742 -0.69355 D39 2.49187 0.00282 0.00172 0.00361 0.00545 2.49732 D40 -2.68736 -0.00102 0.00231 -0.02098 -0.01859 -2.70595 D41 0.48063 0.00006 0.00021 0.00402 0.00429 0.48492 D42 1.55438 -0.00046 0.00343 -0.02633 -0.02281 1.53157 D43 -1.56081 0.00062 0.00134 -0.00133 0.00006 -1.56075 D44 1.24608 0.00134 -0.00178 0.01447 0.01268 1.25876 D45 -0.94480 0.00003 -0.00188 0.01777 0.01587 -0.92893 D46 -3.03911 0.00087 -0.00114 0.01159 0.01048 -3.02863 D47 2.66848 0.01781 -0.00020 0.08677 0.08636 2.75484 D48 -1.58425 0.01429 0.00116 0.09374 0.09487 -1.48938 D49 0.57988 0.00842 0.00139 0.05930 0.06093 0.64081 D50 -0.21521 0.00063 0.00392 -0.01536 -0.01163 -0.22684 D51 3.08032 -0.00322 0.00432 -0.04925 -0.04475 3.03557 D52 -2.85097 -0.00013 -0.00032 0.00117 0.00089 -2.85008 D53 -0.78492 0.00015 -0.00029 0.00246 0.00217 -0.78275 D54 1.34986 0.00026 -0.00027 0.00268 0.00237 1.35223 D55 3.05391 0.00416 0.00305 0.01528 0.01827 3.07218 D56 0.98034 0.00134 0.00114 0.00388 0.00504 0.98539 D57 -1.12473 0.00381 0.00174 0.01765 0.01955 -1.10517 D58 0.95752 0.00211 0.00188 0.02571 0.02747 0.98498 D59 -1.11605 -0.00071 -0.00003 0.01431 0.01424 -1.10181 D60 3.06207 0.00176 0.00056 0.02808 0.02875 3.09082 D61 -1.14754 0.00897 0.00345 0.01403 0.01743 -1.13012 D62 3.06208 0.00615 0.00154 0.00264 0.00420 3.06628 D63 0.95701 0.00862 0.00214 0.01641 0.01871 0.97572 D64 0.43318 0.00026 -0.00486 0.02249 0.01767 0.45086 D65 -1.64286 0.00551 -0.00349 0.01691 0.01365 -1.62922 D66 2.64509 0.00855 -0.00454 0.02130 0.01689 2.66199 D67 3.04541 0.00438 0.00447 0.05067 0.05505 3.10047 D68 -0.08551 0.00776 0.00420 0.06200 0.06620 -0.01932 D69 1.53065 0.01422 0.00769 0.03790 0.04559 1.57624 D70 -1.14052 0.00277 0.00374 0.04828 0.05198 -1.08853 D71 2.01174 0.00614 0.00347 0.05961 0.06313 2.07487 D72 -2.65528 0.01261 0.00696 0.03551 0.04252 -2.61276 D73 0.89737 0.00093 0.00624 0.02486 0.03105 0.92842 D74 -2.23356 0.00431 0.00597 0.03619 0.04220 -2.19136 D75 -0.61740 0.01077 0.00946 0.01208 0.02159 -0.59581 D76 1.06459 0.00050 0.00027 0.00252 0.00299 1.06758 D77 -0.95748 -0.00144 0.00063 -0.01243 -0.01177 -0.96925 D78 -3.12751 -0.00129 0.00138 -0.01735 -0.01591 3.13976 D79 -1.04808 -0.00019 -0.00298 0.03102 0.02829 -1.01978 D80 -3.07015 -0.00213 -0.00262 0.01608 0.01353 -3.05662 D81 1.04300 -0.00198 -0.00187 0.01115 0.00939 1.05240 D82 3.07083 0.00246 -0.00014 0.00835 0.00842 3.07924 D83 1.04876 0.00052 0.00022 -0.00659 -0.00634 1.04241 D84 -1.12128 0.00067 0.00097 -0.01152 -0.01048 -1.13176 D85 0.66756 0.00306 0.00722 -0.04958 -0.04223 0.62533 D86 -1.37140 0.00032 0.00614 -0.05020 -0.04391 -1.41531 D87 2.95762 0.00227 0.00748 -0.06114 -0.05320 2.90442 D88 1.36612 0.00089 -0.00339 0.03156 0.02806 1.39418 D89 -2.89571 0.00561 -0.00323 0.03848 0.03522 -2.86049 D90 -0.83845 0.00488 -0.00107 0.01499 0.01406 -0.82440 D91 0.33508 -0.00551 -0.00144 -0.00392 -0.00526 0.32982 D92 2.37853 -0.00307 -0.00122 -0.00524 -0.00651 2.37202 D93 -1.76802 -0.00389 -0.00097 -0.01326 -0.01426 -1.78228 D94 2.35065 -0.00151 -0.00236 0.01521 0.01298 2.36363 D95 -1.88909 0.00093 -0.00214 0.01389 0.01173 -1.87736 D96 0.24755 0.00010 -0.00189 0.00587 0.00398 0.25153 D97 -1.82605 -0.00249 -0.00055 -0.00446 -0.00476 -1.83081 D98 0.21741 -0.00005 -0.00033 -0.00578 -0.00601 0.21139 D99 2.35405 -0.00088 -0.00008 -0.01380 -0.01376 2.34028 D100 1.43818 0.00124 -0.00265 0.02333 0.02070 1.45887 D101 -2.74905 0.00184 -0.00414 0.03494 0.03070 -2.71835 D102 -0.68786 0.00027 -0.00174 0.01404 0.01238 -0.67548 D103 -1.32698 -0.01299 0.00104 -0.05735 -0.05628 -1.38326 D104 0.68096 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D122 0.98976 0.00032 0.00004 0.00150 0.00153 0.99129 D123 3.08277 0.00027 -0.00027 0.00322 0.00293 3.08570 D124 -2.44201 0.00036 0.00148 -0.01394 -0.01251 -2.45452 D125 1.69983 0.00013 0.00066 -0.00105 -0.00034 1.69949 D126 -0.39148 -0.00044 0.00023 0.00125 0.00147 -0.39002 D127 1.71766 -0.00018 0.00285 -0.02884 -0.02602 1.69164 D128 -0.42368 -0.00041 0.00204 -0.01595 -0.01385 -0.43753 D129 -2.51500 -0.00098 0.00160 -0.01365 -0.01204 -2.52704 D130 -0.45473 -0.00022 0.00269 -0.02104 -0.01839 -0.47312 D131 -2.59607 -0.00045 0.00187 -0.00816 -0.00622 -2.60230 D132 1.59579 -0.00102 0.00143 -0.00585 -0.00442 1.59138 D133 1.20449 0.00204 -0.00427 0.03777 0.03356 1.23805 D134 -0.92722 0.00187 -0.00345 0.02994 0.02649 -0.90073 D135 -2.91931 -0.00007 -0.00479 0.03914 0.03441 -2.88490 D136 1.53979 0.00113 -0.00135 0.01706 0.01567 1.55546 D137 -1.55528 0.00176 -0.00001 0.01379 0.01374 -1.54154 D138 -2.68802 0.00027 -0.00105 0.01509 0.01402 -2.67400 D139 0.50009 0.00090 0.00029 0.01182 0.01210 0.51219 D140 -0.63830 0.00201 -0.00127 0.01943 0.01822 -0.62008 D141 2.54981 0.00264 0.00008 0.01616 0.01629 2.56610 D142 1.72522 0.00079 -0.00080 0.00890 0.00813 1.73336 D143 -0.31901 0.00044 -0.00150 0.01212 0.01062 -0.30839 D144 -2.33347 0.00002 -0.00047 0.00445 0.00396 -2.32951 D145 -0.28466 0.00061 -0.00073 0.00953 0.00883 -0.27583 D146 -2.32890 0.00026 -0.00143 0.01275 0.01131 -2.31758 D147 1.93983 -0.00015 -0.00040 0.00508 0.00465 1.94448 D148 -2.37158 0.00138 -0.00111 0.01331 0.01228 -2.35930 D149 1.86737 0.00103 -0.00180 0.01653 0.01476 1.88213 D150 -0.14709 0.00061 -0.00077 0.00886 0.00810 -0.13899 D151 -0.79589 -0.00129 0.00244 -0.02309 -0.02051 -0.81640 D152 -2.87513 -0.00117 0.00213 -0.02004 -0.01781 -2.89294 D153 1.33306 0.00032 0.00168 -0.01168 -0.00990 1.32316 D154 -0.92912 0.00135 -0.00254 0.02418 0.02158 -0.90755 D155 1.23990 0.00227 -0.00304 0.03154 0.02848 1.26838 D156 -3.06540 0.00116 -0.00325 0.02849 0.02532 -3.04008 D157 0.98013 0.00007 -0.00158 0.01163 0.01003 0.99016 D158 3.04090 0.00036 -0.00125 0.01170 0.01040 3.05130 D159 -1.24294 0.00057 -0.00169 0.01292 0.01122 -1.23172 D160 3.04737 0.00019 -0.00111 0.00826 0.00714 3.05451 D161 -1.17505 0.00047 -0.00078 0.00832 0.00752 -1.16753 D162 0.82430 0.00068 -0.00122 0.00954 0.00833 0.83264 D163 -1.23954 -0.00034 -0.00116 0.00632 0.00514 -1.23440 D164 0.82122 -0.00005 -0.00084 0.00638 0.00552 0.82674 D165 2.82058 0.00015 -0.00127 0.00760 0.00633 2.82691 D166 -0.93304 0.00208 -0.00330 0.03141 0.02815 -0.90489 D167 1.27931 0.00110 -0.00283 0.02532 0.02245 1.30176 D168 -2.98896 0.00130 -0.00251 0.02419 0.02167 -2.96729 D169 -2.66967 0.00105 0.00034 -0.00281 -0.00252 -2.67219 D170 -0.60416 -0.00044 0.00035 -0.00380 -0.00342 -0.60758 D171 1.48176 -0.00062 0.00112 -0.01044 -0.00933 1.47243 D172 1.57916 0.00113 -0.00108 0.00656 0.00543 1.58459 D173 -2.63851 -0.00035 -0.00108 0.00558 0.00453 -2.63398 D174 -0.55259 -0.00053 -0.00030 -0.00106 -0.00138 -0.55397 D175 -0.46016 0.00075 0.00038 -0.00312 -0.00279 -0.46294 D176 1.60536 -0.00073 0.00039 -0.00410 -0.00368 1.60167 D177 -2.59191 -0.00091 0.00116 -0.01074 -0.00959 -2.60150 D178 1.18349 -0.00049 -0.00040 0.00488 0.00448 1.18797 D179 -1.02529 0.00052 0.00008 -0.00073 -0.00062 -1.02591 D180 -3.09513 -0.00024 0.00093 -0.00714 -0.00622 -3.10135 D181 0.01147 -0.00045 0.00232 -0.01581 -0.01350 -0.00202 D182 3.10734 -0.00114 0.00107 -0.01334 -0.01227 3.09506 D183 -0.90225 -0.00049 0.00126 -0.00994 -0.00867 -0.91091 D184 1.25393 -0.00048 0.00121 -0.01065 -0.00946 1.24447 D185 -2.95876 -0.00063 0.00113 -0.01079 -0.00965 -2.96841 Item Value Threshold Converged? Maximum Force 0.060544 0.000450 NO RMS Force 0.005385 0.000300 NO Maximum Displacement 1.073927 0.001800 NO RMS Displacement 0.190684 0.001200 NO Predicted change in Energy=-1.438560D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:30:23 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 -4.341639 0.673238 1.050531 2 6 0 -3.092760 -1.302050 0.302586 3 6 0 -4.378930 -1.636153 -0.539611 4 6 0 -5.675420 -1.151257 0.146652 5 6 0 -5.521703 0.293655 0.554403 6 1 0 -4.436493 -2.725796 -0.614833 7 1 0 -6.454563 -1.252230 -0.613019 8 1 0 -6.348889 0.992131 0.493161 9 1 0 -2.884531 -2.129711 0.983737 10 8 0 -3.259987 -0.167946 1.191707 11 8 0 -1.868689 -0.968305 -0.337412 12 8 0 -4.371015 -1.166020 -1.867699 13 1 0 -4.395876 -0.194828 -1.894035 14 8 0 -6.096141 -1.984417 1.223710 15 1 0 -5.489070 -1.851375 1.969018 16 6 0 -3.915020 2.054558 1.486954 17 8 0 -3.563143 2.253058 2.759832 18 8 0 -3.759440 2.960532 0.691008 19 6 0 -3.840124 1.268436 3.779129 20 1 0 -3.732520 1.801845 4.722697 21 1 0 -4.860921 0.889523 3.681126 22 1 0 -3.121631 0.450167 3.713299 23 6 0 -0.337651 -0.599064 -2.137148 24 6 0 1.003502 -1.068482 -0.135789 25 6 0 0.937814 -2.537351 -0.589970 26 6 0 -0.493353 -2.852318 -1.123837 27 6 0 -1.311222 -1.601431 -1.502092 28 1 0 0.152367 -1.094585 -2.989969 29 1 0 1.109731 -3.164079 0.295912 30 1 0 -0.328225 -3.426282 -2.046702 31 1 0 -2.100145 -1.877055 -2.198180 32 1 0 0.267864 -0.976181 0.668323 33 8 0 0.679163 -0.169516 -1.204932 34 8 0 2.202591 -0.617104 0.451425 35 8 0 1.827634 -2.863701 -1.642597 36 1 0 2.691907 -3.052941 -1.251210 37 8 0 -1.292224 -3.569910 -0.194429 38 1 0 -0.997925 -4.494244 -0.183031 39 6 0 -0.974385 0.689118 -2.684362 40 8 0 -0.021563 1.501295 -3.163975 41 8 0 -2.151300 0.983598 -2.683539 42 6 0 -0.469738 2.741628 -3.761924 43 1 0 -1.076657 2.534282 -4.645828 44 1 0 -1.067794 3.322786 -3.053836 45 1 0 0.438455 3.277651 -4.032326 46 6 0 3.943257 1.051544 0.340265 47 6 0 6.187413 0.340747 0.568896 48 6 0 5.872289 -0.743070 -0.517687 49 6 0 4.467047 -1.340829 -0.308564 50 6 0 3.362926 -0.245036 -0.314824 51 1 0 4.288371 1.742451 -0.436987 52 1 0 6.582834 -1.567737 -0.408459 53 1 0 4.305142 -2.007151 -1.157778 54 1 0 3.065825 -0.022583 -1.342191 55 1 0 6.807536 -0.085832 1.365434 56 8 0 5.009233 0.762594 1.237961 57 8 0 6.765962 1.490182 0.014297 58 1 0 7.524228 1.216273 -0.527417 59 8 0 6.067860 -0.270355 -1.840838 60 1 0 5.583202 0.561748 -1.957236 61 8 0 4.419769 -2.160022 0.846068 62 1 0 4.524786 -1.583682 1.620061 63 6 0 2.836769 1.833603 1.043669 64 8 0 2.497550 1.631044 2.311628 65 8 0 2.203073 2.651880 0.399712 66 6 0 3.121092 0.657636 3.174199 67 1 0 3.122886 -0.325041 2.698978 68 1 0 4.130721 0.975587 3.434178 69 1 0 2.486455 0.638934 4.060363 70 19 0 -0.617487 2.280469 0.152291 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1438823 0.0540501 0.0504590 Leave Link 202 at Wed Oct 22 22:30:23 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5866.3698292245 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 Wed Oct 22 22:30:23 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 1.02D-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= 648 651 651 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:30:24 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 22:30:24 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_input0081-185347/Gau-62841.chk" B after Tr= 0.001423 0.030835 -0.001346 Rot= 0.999999 -0.000685 0.000506 0.000773 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= -2771.76585197522 Leave Link 401 at Wed Oct 22 22:30:36 2014, MaxMem= 1048576000 cpu: 93.3 (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= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.84488527465 DIIS: error= 3.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.84488527465 IErMin= 1 ErrMin= 3.67D-03 ErrMax= 3.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-02 BMatP= 4.81D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.928 Goal= None Shift= 0.000 GapD= 0.928 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.84D-04 MaxDP=3.14D-02 OVMax= 5.55D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.84D-04 CP: 9.99D-01 E= -2771.92859685981 Delta-E= -0.083711585155 Rises=F Damp=F DIIS: error= 2.16D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.92859685981 IErMin= 2 ErrMin= 2.16D-03 ErrMax= 2.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-03 BMatP= 4.81D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.16D-02 Coeff-Com: 0.614D-01 0.939D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.601D-01 0.940D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.37D-04 MaxDP=3.55D-02 DE=-8.37D-02 OVMax= 4.70D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.36D-04 CP: 9.99D-01 9.64D-01 E= -2771.92094126106 Delta-E= 0.007655598745 Rises=F Damp=F DIIS: error= 4.48D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.92859685981 IErMin= 2 ErrMin= 2.16D-03 ErrMax= 4.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-02 BMatP= 4.51D-03 IDIUse=3 WtCom= 1.30D-01 WtEn= 8.70D-01 Coeff-Com: -0.442D-01 0.680D+00 0.364D+00 Coeff-En: 0.000D+00 0.711D+00 0.289D+00 Coeff: -0.575D-02 0.707D+00 0.299D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=2.20D-02 DE= 7.66D-03 OVMax= 3.21D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.83D-05 CP: 9.99D-01 1.03D+00 4.97D-01 E= -2771.93243316935 Delta-E= -0.011491908286 Rises=F Damp=F DIIS: error= 5.16D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.93243316935 IErMin= 4 ErrMin= 5.16D-04 ErrMax= 5.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-04 BMatP= 4.51D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.16D-03 Coeff-Com: -0.234D-01 0.274D+00 0.682D-01 0.681D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.232D-01 0.272D+00 0.679D-01 0.683D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.99D-05 MaxDP=3.25D-03 DE=-1.15D-02 OVMax= 4.46D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.74D-05 CP: 9.99D-01 1.04D+00 4.12D-01 7.69D-01 E= -2771.93264646862 Delta-E= -0.000213299272 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.93264646862 IErMin= 5 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-05 BMatP= 2.86D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: -0.783D-02 0.769D-01-0.452D-02 0.399D+00 0.536D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.782D-02 0.768D-01-0.451D-02 0.399D+00 0.537D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=8.83D-06 MaxDP=9.20D-04 DE=-2.13D-04 OVMax= 1.92D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.02D-06 CP: 9.99D-01 1.04D+00 4.17D-01 8.57D-01 6.90D-01 E= -2771.93267181884 Delta-E= -0.000025350218 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.93267181884 IErMin= 6 ErrMin= 3.19D-05 ErrMax= 3.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-06 BMatP= 3.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-02 0.129D-01-0.950D-02 0.145D+00 0.292D+00 0.561D+00 Coeff: -0.186D-02 0.129D-01-0.950D-02 0.145D+00 0.292D+00 0.561D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=4.07D-04 DE=-2.54D-05 OVMax= 7.61D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.93D-06 CP: 9.99D-01 1.04D+00 4.18D-01 8.75D-01 7.47D-01 CP: 6.61D-01 E= -2771.93267411021 Delta-E= -0.000002291374 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.93267411021 IErMin= 7 ErrMin= 1.65D-05 ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-07 BMatP= 2.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-04-0.417D-02-0.571D-02 0.327D-01 0.107D+00 0.339D+00 Coeff-Com: 0.531D+00 Coeff: 0.373D-04-0.417D-02-0.571D-02 0.327D-01 0.107D+00 0.339D+00 Coeff: 0.531D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=1.21D-04 DE=-2.29D-06 OVMax= 2.81D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.97D-07 CP: 9.99D-01 1.04D+00 4.19D-01 8.78D-01 7.47D-01 CP: 7.50D-01 6.09D-01 E= -2771.93267449483 Delta-E= -0.000000384618 Rises=F Damp=F DIIS: error= 6.07D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.93267449483 IErMin= 8 ErrMin= 6.07D-06 ErrMax= 6.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-08 BMatP= 5.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-03-0.454D-02-0.214D-02-0.752D-03 0.246D-01 0.126D+00 Coeff-Com: 0.331D+00 0.526D+00 Coeff: 0.281D-03-0.454D-02-0.214D-02-0.752D-03 0.246D-01 0.126D+00 Coeff: 0.331D+00 0.526D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=4.07D-07 MaxDP=3.48D-05 DE=-3.85D-07 OVMax= 5.09D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.54D-07 CP: 9.99D-01 1.05D+00 4.19D-01 8.78D-01 7.55D-01 CP: 7.55D-01 6.87D-01 6.98D-01 E= -2771.93267455577 Delta-E= -0.000000060942 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.93267455577 IErMin= 9 ErrMin= 1.67D-06 ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-09 BMatP= 7.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-03-0.178D-02-0.518D-03-0.312D-02 0.241D-02 0.290D-01 Coeff-Com: 0.111D+00 0.242D+00 0.622D+00 Coeff: 0.130D-03-0.178D-02-0.518D-03-0.312D-02 0.241D-02 0.290D-01 Coeff: 0.111D+00 0.242D+00 0.622D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=8.68D-06 DE=-6.09D-08 OVMax= 1.40D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 9.99D-01 1.05D+00 4.19D-01 8.78D-01 7.56D-01 CP: 7.57D-01 7.03D-01 7.31D-01 8.10D-01 E= -2771.93267455793 Delta-E= -0.000000002163 Rises=F Damp=F DIIS: error= 8.55D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.93267455793 IErMin=10 ErrMin= 8.55D-07 ErrMax= 8.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 3.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-04-0.274D-03 0.556D-04-0.171D-02-0.277D-02-0.453D-02 Coeff-Com: 0.105D-01 0.566D-01 0.405D+00 0.537D+00 Coeff: 0.290D-04-0.274D-03 0.556D-04-0.171D-02-0.277D-02-0.453D-02 Coeff: 0.105D-01 0.566D-01 0.405D+00 0.537D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=6.10D-08 MaxDP=5.61D-06 DE=-2.16D-09 OVMax= 9.33D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.18D-08 CP: 9.99D-01 1.05D+00 4.19D-01 8.79D-01 7.56D-01 CP: 7.58D-01 7.06D-01 7.48D-01 8.97D-01 6.86D-01 E= -2771.93267455930 Delta-E= -0.000000001362 Rises=F Damp=F DIIS: error= 3.69D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.93267455930 IErMin=11 ErrMin= 3.69D-07 ErrMax= 3.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-05 0.665D-04 0.995D-04-0.642D-03-0.204D-02-0.672D-02 Coeff-Com: -0.844D-02 0.184D-02 0.168D+00 0.338D+00 0.509D+00 Coeff: 0.114D-05 0.665D-04 0.995D-04-0.642D-03-0.204D-02-0.672D-02 Coeff: -0.844D-02 0.184D-02 0.168D+00 0.338D+00 0.509D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=1.76D-06 DE=-1.36D-09 OVMax= 3.32D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 9.99D-01 1.05D+00 4.19D-01 8.79D-01 7.56D-01 CP: 7.58D-01 7.07D-01 7.53D-01 9.20D-01 7.50D-01 CP: 6.53D-01 E= -2771.93267455933 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 6.53D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.93267455933 IErMin=12 ErrMin= 6.53D-08 ErrMax= 6.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 1.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-05 0.641D-04 0.424D-04-0.132D-03-0.684D-03-0.277D-02 Coeff-Com: -0.533D-02-0.566D-02 0.375D-01 0.109D+00 0.253D+00 0.615D+00 Coeff: -0.261D-05 0.641D-04 0.424D-04-0.132D-03-0.684D-03-0.277D-02 Coeff: -0.533D-02-0.566D-02 0.375D-01 0.109D+00 0.253D+00 0.615D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=6.28D-09 MaxDP=6.51D-07 DE=-3.46D-11 OVMax= 1.25D-06 SCF Done: E(RB3LYP) = -2771.93267456 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0072 KE= 2.752064200087D+03 PE=-1.821139584700D+04 EE= 6.821029143132D+03 Leave Link 502 at Wed Oct 22 22:33:52 2014, MaxMem= 1048576000 cpu: 1564.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 22:33:53 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 Wed Oct 22 22:33:53 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 Wed Oct 22 22:34:43 2014, MaxMem= 1048576000 cpu: 397.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.03592321D-01 4.86158486D-02 8.25753428D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001741555 0.002924540 -0.001294274 2 6 0.000406299 -0.004208067 0.007164251 3 6 0.004668426 0.001133412 -0.001398801 4 6 -0.001988012 -0.000869191 0.002790278 5 6 0.000870550 0.000299698 0.001525052 6 1 0.002007927 0.000580740 -0.000743671 7 1 0.000109644 -0.000434041 0.000840267 8 1 0.000277002 0.000026278 -0.000124818 9 1 -0.002979255 -0.001755516 -0.001038866 10 8 0.001123740 -0.001464810 -0.001935068 11 8 -0.001147516 0.010724098 -0.007461499 12 8 0.007322836 0.000531344 -0.006225591 13 1 0.002905684 0.000278233 0.002287808 14 8 0.001606126 -0.000591706 0.000138129 15 1 -0.000896185 0.000756291 0.000791638 16 6 0.000091477 0.002886655 -0.003361445 17 8 0.000267740 -0.001145049 0.004414032 18 8 0.003146854 -0.002294084 -0.004011870 19 6 -0.001410481 0.000427619 -0.000003004 20 1 0.000067325 -0.000657239 0.000482383 21 1 0.000317588 -0.000185203 0.000357364 22 1 0.000254778 -0.000802897 0.000692345 23 6 0.000023746 -0.001629352 -0.001462663 24 6 0.003838231 -0.002673486 -0.004327036 25 6 -0.004287744 -0.000551264 0.001478594 26 6 -0.003471253 -0.001967345 0.000170084 27 6 -0.001938160 0.000695569 0.005028351 28 1 0.000051869 -0.000691926 0.001840726 29 1 0.001112419 0.000757487 -0.000283944 30 1 -0.001127229 -0.000671893 0.000899175 31 1 -0.002871703 0.001761260 -0.002599646 32 1 -0.000055486 0.002146705 0.001440256 33 8 -0.004754386 0.003999532 0.004326183 34 8 0.000531233 -0.003639322 -0.000778068 35 8 0.003314908 0.003621654 0.000437484 36 1 0.001811525 -0.001768303 -0.000226861 37 8 0.001116228 -0.000797335 -0.000332783 38 1 -0.000086511 -0.000077874 0.000246227 39 6 -0.001793234 0.002615763 -0.000844634 40 8 0.004001690 0.001041654 -0.000370244 41 8 -0.001982658 -0.004930500 0.003668875 42 6 -0.000683555 -0.000649768 -0.000717577 43 1 0.000016681 -0.000139366 0.000069249 44 1 0.000082493 -0.000157756 0.000030128 45 1 0.000268321 -0.000385616 0.000013146 46 6 -0.002175439 0.002338243 0.000315335 47 6 -0.000011656 0.000875735 0.000112380 48 6 0.003012763 0.000022445 0.000401879 49 6 -0.001630501 -0.001455607 -0.001504146 50 6 -0.001011248 0.003126629 -0.001372374 51 1 0.001954791 -0.002012580 -0.000034904 52 1 -0.000550045 0.000154507 0.000244635 53 1 -0.000644579 -0.001273210 -0.000352555 54 1 -0.000835797 0.000436224 0.000492499 55 1 0.000665290 0.000785254 0.000493167 56 8 -0.000486777 -0.005538198 -0.002417099 57 8 0.001611268 0.000160707 0.000466202 58 1 -0.000493295 0.000287118 -0.002566841 59 8 -0.001809812 -0.000492034 -0.000016238 60 1 0.001706657 0.001807544 0.000155112 61 8 -0.000658753 0.000409232 0.000025152 62 1 0.000411066 -0.000308056 0.000414621 63 6 -0.000660235 -0.000134607 0.000503956 64 8 -0.000065511 0.000843583 0.001400797 65 8 -0.009331201 0.000847376 -0.004685412 66 6 -0.000488994 -0.001071361 0.003718319 67 1 -0.000478843 0.000978623 0.001196832 68 1 -0.001197067 -0.000761856 0.000346798 69 1 0.000160200 -0.000375963 0.000557285 70 19 0.001126189 -0.001719372 0.000514941 ------------------------------------------------------------------- Cartesian Forces: Max 0.010724098 RMS 0.002265070 Leave Link 716 at Wed Oct 22 22:34:43 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 0.021656354 RMS 0.004520217 Search for a local minimum. Step number 8 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .45202D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 6 5 8 7 DE= 4.23D-03 DEPred=-1.44D-02 R=-2.94D-01 Trust test=-2.94D-01 RLast= 3.92D-01 DXMaxT set to 1.06D-01 ITU= -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67961. Iteration 1 RMS(Cart)= 0.12473423 RMS(Int)= 0.00183015 Iteration 2 RMS(Cart)= 0.00603192 RMS(Int)= 0.00003762 Iteration 3 RMS(Cart)= 0.00001029 RMS(Int)= 0.00003734 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003734 ITry= 1 IFail=0 DXMaxC= 7.26D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52317 0.00052 -0.00127 0.00000 -0.00122 2.52195 R2 2.60309 -0.00511 -0.00895 0.00000 -0.00894 2.59415 R3 2.85374 -0.00128 -0.01101 0.00000 -0.01101 2.84274 R4 2.97304 -0.01425 -0.01801 0.00000 -0.01806 2.95497 R5 2.06348 0.00011 -0.00447 0.00000 -0.00447 2.05901 R6 2.74153 -0.00627 0.00119 0.00000 0.00114 2.74267 R7 2.68536 -0.01547 -0.00320 0.00000 -0.00320 2.68217 R8 2.91959 0.00350 0.00215 0.00000 0.00215 2.92174 R9 2.06689 -0.00063 -0.00659 0.00000 -0.00659 2.06030 R10 2.66237 0.00404 0.00671 0.00000 0.00671 2.66908 R11 2.85196 0.00413 0.00479 0.00000 0.00483 2.85679 R12 2.06522 -0.00062 -0.00643 0.00000 -0.00643 2.05879 R13 2.69325 0.00040 0.00663 0.00000 0.00663 2.69988 R14 2.04916 -0.00019 -0.00326 0.00000 -0.00326 2.04590 R15 2.71759 -0.00956 -0.00868 0.00000 -0.00868 2.70892 R16 1.83656 0.00014 0.00384 0.00000 0.00384 1.84041 R17 1.83383 0.00015 0.00454 0.00000 0.00454 1.83837 R18 2.52364 0.00517 0.01742 0.00000 0.01742 2.54106 R19 2.29780 0.00132 -0.00284 0.00000 -0.00284 2.29496 R20 2.72878 0.00207 0.00344 0.00000 0.00344 2.73223 R21 2.05835 0.00010 0.00032 0.00000 0.00032 2.05867 R22 2.06595 -0.00026 -0.00021 0.00000 -0.00021 2.06574 R23 2.06156 0.00073 0.00031 0.00000 0.00031 2.06187 R24 2.90052 -0.01334 -0.01452 0.00000 -0.01457 2.88595 R25 2.08124 -0.00109 -0.00453 0.00000 -0.00453 2.07672 R26 2.73028 -0.01105 -0.00931 0.00000 -0.00931 2.72097 R27 2.90569 -0.00489 -0.00319 0.00000 -0.00319 2.90250 R28 2.90807 -0.00123 -0.01007 0.00000 -0.01008 2.89799 R29 2.06688 0.00128 -0.00448 0.00000 -0.00448 2.06240 R30 2.70990 -0.00434 0.00159 0.00000 0.00162 2.71152 R31 2.66336 -0.01307 0.00011 0.00000 0.00011 2.66347 R32 2.94728 0.00377 0.00607 0.00000 0.00609 2.95337 R33 2.07623 -0.00049 -0.00563 0.00000 -0.00563 2.07060 R34 2.67669 0.00264 0.00641 0.00000 0.00641 2.68310 R35 2.91331 0.00269 -0.00359 0.00000 -0.00358 2.90973 R36 2.07731 -0.00057 -0.00671 0.00000 -0.00671 2.07060 R37 2.68377 -0.00020 0.00382 0.00000 0.00382 2.68758 R38 2.05530 0.00330 -0.00806 0.00000 -0.00806 2.04724 R39 2.72012 -0.00948 -0.01349 0.00000 -0.01349 2.70663 R40 1.82822 0.00187 0.00543 0.00000 0.00543 1.83365 R41 1.83326 0.00005 0.00438 0.00000 0.00438 1.83764 R42 2.53359 0.00280 -0.00371 0.00000 -0.00371 2.52988 R43 2.29261 0.00073 -0.00007 0.00000 -0.00007 2.29254 R44 6.18330 -0.00027 0.03664 0.00000 0.03664 6.21994 R45 2.73641 -0.00079 -0.00335 0.00000 -0.00335 2.73306 R46 2.06372 -0.00004 -0.00002 0.00000 -0.00002 2.06371 R47 2.06733 -0.00011 0.00005 0.00000 0.00005 2.06739 R48 2.05733 0.00003 -0.00033 0.00000 -0.00033 2.05700 R49 2.95610 -0.00882 0.00055 0.00000 0.00054 2.95664 R50 2.07059 -0.00063 -0.00556 0.00000 -0.00556 2.06503 R51 2.68956 0.00026 -0.00079 0.00000 -0.00078 2.68878 R52 2.88498 0.01032 0.00997 0.00000 0.00997 2.89495 R53 2.96068 0.00209 -0.00290 0.00000 -0.00289 2.95779 R54 2.07095 0.00043 -0.00331 0.00000 -0.00331 2.06764 R55 2.68162 0.00340 0.00912 0.00000 0.00912 2.69074 R56 2.64798 0.00166 0.00322 0.00000 0.00322 2.65120 R57 2.91272 0.00281 -0.00115 0.00000 -0.00115 2.91158 R58 2.06740 -0.00045 -0.00624 0.00000 -0.00624 2.06116 R59 2.68077 0.00029 0.00441 0.00000 0.00441 2.68518 R60 2.93965 -0.00205 -0.00430 0.00000 -0.00431 2.93535 R61 2.06263 0.00115 -0.00295 0.00000 -0.00295 2.05968 R62 2.67681 0.00031 0.00472 0.00000 0.00472 2.68153 R63 2.06425 -0.00015 -0.00426 0.00000 -0.00426 2.05999 R64 1.83552 0.00096 0.00531 0.00000 0.00531 1.84082 R65 1.83297 0.00068 0.00488 0.00000 0.00488 1.83785 R66 1.83436 0.00019 0.00408 0.00000 0.00408 1.83844 R67 2.50972 0.00749 0.02666 0.00000 0.02666 2.53639 R68 2.30347 0.00789 -0.00322 0.00000 -0.00322 2.30025 R69 2.72563 0.00345 0.00513 0.00000 0.00513 2.73077 R70 2.06274 -0.00140 -0.00487 0.00000 -0.00487 2.05787 R71 2.05974 -0.00125 -0.00150 0.00000 -0.00150 2.05824 R72 2.06006 0.00037 0.00104 0.00000 0.00104 2.06110 A1 2.16334 -0.00058 0.00174 0.00000 0.00174 2.16508 A2 2.23585 0.00681 0.00292 0.00000 0.00294 2.23879 A3 1.88296 -0.00633 -0.00534 0.00000 -0.00533 1.87764 A4 1.90589 0.00214 0.01264 0.00000 0.01260 1.91849 A5 1.98216 0.01023 0.00733 0.00000 0.00753 1.98969 A6 2.10946 -0.02166 -0.04250 0.00000 -0.04243 2.06703 A7 1.80514 -0.00144 0.00945 0.00000 0.00951 1.81465 A8 1.86993 0.01427 0.03414 0.00000 0.03398 1.90392 A9 1.76370 -0.00078 -0.01552 0.00000 -0.01522 1.74849 A10 1.96232 -0.00440 -0.00106 0.00000 -0.00115 1.96117 A11 1.86649 0.00205 0.00172 0.00000 0.00177 1.86826 A12 2.01437 -0.00775 -0.02320 0.00000 -0.02320 1.99117 A13 1.87450 0.00176 0.00853 0.00000 0.00857 1.88307 A14 1.89516 0.00931 0.01693 0.00000 0.01698 1.91214 A15 1.84202 -0.00034 -0.00163 0.00000 -0.00156 1.84046 A16 1.91243 -0.00270 0.00014 0.00000 0.00013 1.91256 A17 1.83434 0.00079 0.00037 0.00000 0.00036 1.83470 A18 1.98223 0.00080 0.00304 0.00000 0.00306 1.98530 A19 1.92717 -0.00020 -0.00233 0.00000 -0.00231 1.92486 A20 1.96663 0.00172 -0.00064 0.00000 -0.00065 1.96598 A21 1.83469 -0.00038 -0.00075 0.00000 -0.00075 1.83394 A22 2.05171 0.00091 0.00109 0.00000 0.00113 2.05285 A23 2.10838 -0.00059 0.00081 0.00000 0.00081 2.10918 A24 2.12203 -0.00025 -0.00138 0.00000 -0.00137 2.12066 A25 2.10027 -0.00393 -0.00215 0.00000 -0.00228 2.09799 A26 2.20839 -0.00074 0.00241 0.00000 0.00241 2.21080 A27 1.93785 -0.00413 0.00272 0.00000 0.00272 1.94057 A28 1.89188 0.00072 0.00859 0.00000 0.00859 1.90048 A29 2.07813 -0.00349 -0.01271 0.00000 -0.01267 2.06546 A30 2.12762 -0.00251 -0.00467 0.00000 -0.00464 2.12298 A31 2.07083 0.00575 0.01463 0.00000 0.01467 2.08550 A32 2.11871 -0.00041 0.00987 0.00000 0.00987 2.12859 A33 1.83238 0.00090 0.00672 0.00000 0.00673 1.83911 A34 1.93067 0.00036 0.00231 0.00000 0.00231 1.93298 A35 1.92039 0.00088 0.00934 0.00000 0.00935 1.92974 A36 1.91732 -0.00051 -0.00500 0.00000 -0.00500 1.91232 A37 1.93320 -0.00095 -0.00653 0.00000 -0.00652 1.92669 A38 1.92792 -0.00061 -0.00638 0.00000 -0.00637 1.92155 A39 1.88470 0.00320 -0.00072 0.00000 -0.00075 1.88395 A40 1.95368 -0.00405 -0.01746 0.00000 -0.01746 1.93622 A41 2.01717 -0.00452 0.00929 0.00000 0.00931 2.02648 A42 1.89680 0.00401 0.01395 0.00000 0.01395 1.91075 A43 1.86043 0.00191 -0.00380 0.00000 -0.00379 1.85664 A44 1.84625 0.00015 0.00017 0.00000 0.00015 1.84639 A45 1.84297 -0.00458 -0.00835 0.00000 -0.00839 1.83457 A46 1.94837 0.00704 -0.00723 0.00000 -0.00723 1.94114 A47 2.05440 0.01660 0.01973 0.00000 0.01975 2.07416 A48 1.92102 0.00154 0.02180 0.00000 0.02183 1.94284 A49 1.81202 -0.00339 -0.00677 0.00000 -0.00680 1.80521 A50 1.87789 -0.01784 -0.01658 0.00000 -0.01665 1.86124 A51 1.91023 -0.00714 -0.01530 0.00000 -0.01528 1.89495 A52 1.87531 -0.00006 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1.18493 D179 -1.02591 0.00169 0.00042 0.00000 0.00042 -1.02549 D180 -3.10135 0.00011 0.00423 0.00000 0.00423 -3.09712 D181 -0.00202 0.00030 0.00917 0.00000 0.00917 0.00715 D182 3.09506 -0.00254 0.00834 0.00000 0.00834 3.10340 D183 -0.91091 -0.00075 0.00589 0.00000 0.00589 -0.90503 D184 1.24447 0.00006 0.00643 0.00000 0.00643 1.25091 D185 -2.96841 -0.00014 0.00656 0.00000 0.00656 -2.96186 Item Value Threshold Converged? Maximum Force 0.021656 0.000450 NO RMS Force 0.004520 0.000300 NO Maximum Displacement 0.725986 0.001800 NO RMS Displacement 0.128562 0.001200 NO Predicted change in Energy=-9.689781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:34:43 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 -4.156347 0.721123 1.037183 2 6 0 -3.053226 -1.348051 0.331960 3 6 0 -4.321497 -1.582611 -0.552146 4 6 0 -5.601065 -0.995607 0.087082 5 6 0 -5.347268 0.434104 0.507679 6 1 0 -4.455157 -2.661122 -0.639464 7 1 0 -6.353436 -1.029872 -0.700126 8 1 0 -6.111452 1.195344 0.414656 9 1 0 -2.914475 -2.187716 1.012326 10 8 0 -3.150926 -0.197259 1.210924 11 8 0 -1.821524 -1.066104 -0.314530 12 8 0 -4.195676 -1.110537 -1.877376 13 1 0 -4.162557 -0.137531 -1.902756 14 8 0 -6.133866 -1.793949 1.145384 15 1 0 -5.547750 -1.723696 1.918634 16 6 0 -3.626518 2.061725 1.467326 17 8 0 -3.270530 2.224595 2.753749 18 8 0 -3.375265 2.935565 0.662254 19 6 0 -3.623662 1.262150 3.773271 20 1 0 -3.483336 1.780728 4.720995 21 1 0 -4.668940 0.958166 3.673525 22 1 0 -2.972258 0.388604 3.717813 23 6 0 -0.366797 -0.680595 -2.138877 24 6 0 0.977475 -1.167306 -0.142624 25 6 0 0.950435 -2.623206 -0.623673 26 6 0 -0.483732 -2.945500 -1.154530 27 6 0 -1.312582 -1.694227 -1.498316 28 1 0 0.107870 -1.161212 -3.005705 29 1 0 1.132555 -3.257608 0.250945 30 1 0 -0.333578 -3.498447 -2.088499 31 1 0 -2.113422 -1.950452 -2.181436 32 1 0 0.241050 -1.119571 0.661430 33 8 0 0.647644 -0.262650 -1.206424 34 8 0 2.151756 -0.671794 0.459103 35 8 0 1.859521 -2.905724 -1.677084 36 1 0 2.734352 -3.070923 -1.291189 37 8 0 -1.264475 -3.686057 -0.224643 38 1 0 -0.965674 -4.611424 -0.231923 39 6 0 -1.013204 0.611495 -2.660186 40 8 0 -0.059492 1.440743 -3.101825 41 8 0 -2.195498 0.883109 -2.672808 42 6 0 -0.510252 2.693426 -3.666893 43 1 0 -1.105452 2.509751 -4.563894 44 1 0 -1.122110 3.247425 -2.948855 45 1 0 0.391940 3.251367 -3.911080 46 6 0 3.804588 1.064281 0.333702 47 6 0 6.085272 0.450370 0.559294 48 6 0 5.813795 -0.659609 -0.510321 49 6 0 4.437439 -1.317955 -0.295599 50 6 0 3.292641 -0.268144 -0.306993 51 1 0 4.114218 1.761270 -0.448906 52 1 0 6.557731 -1.448589 -0.393100 53 1 0 4.296593 -1.996548 -1.136808 54 1 0 2.986063 -0.072513 -1.334638 55 1 0 6.719109 0.060987 1.361657 56 8 0 4.890096 0.842641 1.226464 57 8 0 6.623634 1.606317 -0.025708 58 1 0 7.402008 1.353588 -0.554078 59 8 0 5.992602 -0.187537 -1.838568 60 1 0 5.463029 0.616494 -1.976185 61 8 0 4.426504 -2.134982 0.864537 62 1 0 4.509412 -1.558417 1.643736 63 6 0 2.651499 1.791625 1.032415 64 8 0 2.307174 1.576560 2.311745 65 8 0 1.975361 2.574577 0.390930 66 6 0 2.953369 0.656146 3.219197 67 1 0 3.025168 -0.333307 2.770088 68 1 0 3.934230 1.032211 3.506925 69 1 0 2.295863 0.615118 4.088450 70 19 0 -0.719912 2.193271 0.211331 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1447885 0.0566746 0.0523851 Leave Link 202 at Wed Oct 22 22:34:43 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5928.1637522497 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 Wed Oct 22 22:34:43 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 1.01D-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= 634 638 639 641 645 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:34:45 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 22:34:45 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_input0081-185347/Gau-62841.chk" B after Tr= 0.000535 0.010099 -0.000266 Rot= 1.000000 -0.000212 0.000161 0.000266 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.000857 -0.020735 0.001109 Rot= 1.000000 0.000467 -0.000345 -0.000500 Ang= 0.09 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.20D-01 Max alpha theta= 5.363 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 22 22:34:47 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= 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= -2771.93920190562 DIIS: error= 2.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.93920190562 IErMin= 1 ErrMin= 2.33D-04 ErrMax= 2.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-05 BMatP= 8.66D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 120.938 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=2.96D-03 OVMax= 3.67D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.76D-05 CP: 1.00D+00 E= -2771.93922439854 Delta-E= -0.000022492928 Rises=F Damp=F DIIS: error= 2.45D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.93922439854 IErMin= 1 ErrMin= 2.33D-04 ErrMax= 2.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-05 BMatP= 8.66D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 Coeff-Com: 0.436D+00 0.564D+00 Coeff-En: 0.329D+00 0.671D+00 Coeff: 0.436D+00 0.564D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=2.74D-03 DE=-2.25D-05 OVMax= 3.55D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.37D-05 CP: 1.00D+00 6.97D-01 E= -2771.93924186013 Delta-E= -0.000017461587 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.93924186013 IErMin= 3 ErrMin= 2.11D-04 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-05 BMatP= 6.07D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: 0.126D-01 0.437D+00 0.551D+00 Coeff-En: 0.000D+00 0.411D+00 0.589D+00 Coeff: 0.125D-01 0.437D+00 0.551D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=7.64D-06 MaxDP=1.38D-03 DE=-1.75D-05 OVMax= 2.03D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.87D-06 CP: 1.00D+00 8.44D-01 5.76D-01 E= -2771.93926889860 Delta-E= -0.000027038466 Rises=F Damp=F DIIS: error= 4.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.93926889860 IErMin= 4 ErrMin= 4.39D-05 ErrMax= 4.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-06 BMatP= 3.75D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-02 0.261D+00 0.354D+00 0.391D+00 Coeff: -0.649D-02 0.261D+00 0.354D+00 0.391D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=2.52D-04 DE=-2.70D-05 OVMax= 3.71D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.89D-07 CP: 1.00D+00 8.45D-01 5.93D-01 4.31D-01 E= -2771.93927034894 Delta-E= -0.000001450346 Rises=F Damp=F DIIS: error= 4.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.93927034894 IErMin= 5 ErrMin= 4.20D-06 ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-08 BMatP= 1.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-02 0.899D-01 0.125D+00 0.181D+00 0.607D+00 Coeff: -0.347D-02 0.899D-01 0.125D+00 0.181D+00 0.607D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=4.17D-05 DE=-1.45D-06 OVMax= 7.50D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.57D-07 CP: 1.00D+00 8.46D-01 5.94D-01 4.62D-01 6.85D-01 E= -2771.93927037437 Delta-E= -0.000000025428 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.93927037437 IErMin= 6 ErrMin= 1.87D-06 ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-09 BMatP= 3.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02 0.259D-01 0.369D-01 0.647D-01 0.349D+00 0.525D+00 Coeff: -0.133D-02 0.259D-01 0.369D-01 0.647D-01 0.349D+00 0.525D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=1.94D-05 DE=-2.54D-08 OVMax= 4.06D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.59D-08 CP: 1.00D+00 8.46D-01 5.94D-01 4.62D-01 7.66D-01 CP: 6.47D-01 E= -2771.93927037952 Delta-E= -0.000000005150 Rises=F Damp=F DIIS: error= 7.73D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.93927037952 IErMin= 7 ErrMin= 7.73D-07 ErrMax= 7.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-10 BMatP= 6.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-03 0.361D-02 0.563D-02 0.145D-01 0.133D+00 0.318D+00 Coeff-Com: 0.526D+00 Coeff: -0.360D-03 0.361D-02 0.563D-02 0.145D-01 0.133D+00 0.318D+00 Coeff: 0.526D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=5.42D-08 MaxDP=5.59D-06 DE=-5.15D-09 OVMax= 1.38D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.04D-08 CP: 1.00D+00 8.46D-01 5.95D-01 4.65D-01 7.74D-01 CP: 6.99D-01 5.73D-01 E= -2771.93927038045 Delta-E= -0.000000000935 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.93927038045 IErMin= 8 ErrMin= 2.13D-07 ErrMax= 2.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-11 BMatP= 8.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-05-0.212D-02-0.265D-02-0.203D-02 0.230D-01 0.101D+00 Coeff-Com: 0.297D+00 0.586D+00 Coeff: 0.573D-05-0.212D-02-0.265D-02-0.203D-02 0.230D-01 0.101D+00 Coeff: 0.297D+00 0.586D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=1.43D-06 DE=-9.35D-10 OVMax= 2.71D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.71D-09 CP: 1.00D+00 8.46D-01 5.95D-01 4.65D-01 7.76D-01 CP: 7.14D-01 6.39D-01 6.48D-01 E= -2771.93927038073 Delta-E= -0.000000000276 Rises=F Damp=F DIIS: error= 4.31D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.93927038073 IErMin= 9 ErrMin= 4.31D-08 ErrMax= 4.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-12 BMatP= 9.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-04-0.138D-02-0.177D-02-0.197D-02 0.522D-02 0.367D-01 Coeff-Com: 0.131D+00 0.318D+00 0.514D+00 Coeff: 0.242D-04-0.138D-02-0.177D-02-0.197D-02 0.522D-02 0.367D-01 Coeff: 0.131D+00 0.318D+00 0.514D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.45D-09 MaxDP=3.13D-07 DE=-2.76D-10 OVMax= 6.11D-07 SCF Done: E(RB3LYP) = -2771.93927038 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0072 KE= 2.752118080577D+03 PE=-1.833506922135D+04 EE= 6.882848118140D+03 Leave Link 502 at Wed Oct 22 22:37:13 2014, MaxMem= 1048576000 cpu: 1165.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 22:37:13 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 Wed Oct 22 22:37:13 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Oct 22 22:38:05 2014, MaxMem= 1048576000 cpu: 413.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.28492095D-01-7.77749848D-03 9.90012067D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001556792 0.001475255 -0.002522063 2 6 0.003117545 0.001676885 -0.000119519 3 6 0.003492078 0.003221151 -0.002179115 4 6 -0.001370278 -0.000871021 0.004386303 5 6 0.000849924 -0.001409738 0.000465650 6 1 0.000636080 -0.001745922 -0.000487037 7 1 -0.001900455 -0.000416122 -0.000487289 8 1 -0.000675574 0.000763824 -0.000127977 9 1 -0.000198132 -0.002265470 0.000064259 10 8 0.001080867 -0.004348198 0.001645355 11 8 -0.004434770 0.007175652 -0.002499089 12 8 0.000568980 0.000649832 -0.001894585 13 1 0.003973787 -0.002038753 0.001786711 14 8 0.003361340 0.000035701 -0.000212173 15 1 -0.001722946 0.001183226 -0.001601119 16 6 -0.001368999 -0.003726207 0.009156889 17 8 0.000006812 0.001567053 -0.004557542 18 8 0.003385674 0.003002257 -0.002686867 19 6 -0.002715405 -0.000881728 0.000746946 20 1 0.000257544 0.000524910 -0.000362061 21 1 0.000069912 0.000292357 -0.000346823 22 1 0.000761751 0.000138825 -0.000617614 23 6 0.001835342 -0.001808873 -0.000235251 24 6 0.005165639 0.000477523 -0.004578695 25 6 -0.000935316 -0.000640013 0.000173477 26 6 -0.001865748 -0.002513762 0.001859467 27 6 0.000082307 0.000923044 0.003317407 28 1 0.002109694 -0.001078238 0.000538827 29 1 0.001360280 -0.001203548 0.000717255 30 1 0.000272583 -0.002072182 -0.000810564 31 1 -0.005202512 -0.000056021 -0.002296303 32 1 -0.001702519 0.004003331 0.001075445 33 8 -0.003618726 0.004716564 0.005468746 34 8 -0.000840955 -0.008058647 0.000228459 35 8 0.001352429 0.002595989 0.000709201 36 1 -0.001752047 -0.001385272 -0.000121545 37 8 0.001382711 -0.001353186 -0.000718495 38 1 -0.000390460 0.002253867 -0.000050248 39 6 -0.000633484 -0.001112446 0.000351771 40 8 0.002177829 0.002674662 -0.000919058 41 8 -0.001447090 -0.001370151 0.002417409 42 6 -0.001380322 0.000984910 -0.001383084 43 1 0.000018788 -0.000342173 -0.000001339 44 1 0.000028254 -0.000212558 0.000095109 45 1 0.000804613 -0.000894541 0.000176474 46 6 -0.001111666 0.001289830 0.001128242 47 6 -0.001963546 0.002160061 -0.001137003 48 6 0.001432478 0.001961776 -0.001200912 49 6 -0.001298816 -0.000248421 0.002078069 50 6 -0.000338186 0.005059564 -0.001178777 51 1 0.001571837 -0.000028569 -0.001501348 52 1 0.001184453 -0.001253114 0.000110525 53 1 -0.000001068 -0.001703800 -0.001236622 54 1 -0.000813757 0.001105113 -0.000962010 55 1 0.001239419 0.000855149 0.001305526 56 8 0.000444921 -0.005971797 -0.000548686 57 8 0.002343439 0.000652446 0.001842681 58 1 -0.003254977 -0.000035106 -0.000881802 59 8 -0.003213551 -0.000940445 -0.000554386 60 1 0.002868985 -0.000372921 0.001685442 61 8 -0.000238937 0.001725067 0.000686329 62 1 0.000070116 -0.000603613 -0.001969502 63 6 0.000389634 -0.004327324 0.010901384 64 8 0.001435292 0.002566999 -0.005127981 65 8 -0.006771698 0.001144704 -0.005121749 66 6 0.000380684 0.000145774 -0.000264441 67 1 -0.000060037 -0.000861032 -0.000388530 68 1 0.000194279 -0.000098980 -0.000301332 69 1 -0.000328261 0.000723916 -0.000283093 70 19 0.003398731 -0.001477323 -0.000645725 ------------------------------------------------------------------- Cartesian Forces: Max 0.010901384 RMS 0.002342986 Leave Link 716 at Wed Oct 22 22:38:05 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019017296 RMS 0.002501691 Search for a local minimum. Step number 9 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25017D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 6 5 8 7 9 ITU= 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00319 0.00322 0.00400 0.00436 Eigenvalues --- 0.00455 0.00771 0.00794 0.00823 0.01033 Eigenvalues --- 0.01065 0.01287 0.01368 0.01473 0.01478 Eigenvalues --- 0.01495 0.01560 0.01576 0.01579 0.01580 Eigenvalues --- 0.01592 0.01624 0.01652 0.01660 0.01673 Eigenvalues --- 0.01726 0.01787 0.01880 0.01994 0.02161 Eigenvalues --- 0.02182 0.02217 0.02394 0.02800 0.02967 Eigenvalues --- 0.03011 0.03227 0.03456 0.03625 0.03847 Eigenvalues --- 0.04209 0.04414 0.04530 0.04596 0.04639 Eigenvalues --- 0.04679 0.04757 0.04772 0.04833 0.04864 Eigenvalues --- 0.05108 0.05123 0.05302 0.05495 0.05554 Eigenvalues --- 0.05656 0.05874 0.06094 0.06338 0.06387 Eigenvalues --- 0.06475 0.06724 0.06860 0.07080 0.07092 Eigenvalues --- 0.07192 0.07298 0.07582 0.07970 0.08236 Eigenvalues --- 0.08965 0.09605 0.09689 0.10246 0.10266 Eigenvalues --- 0.10285 0.10564 0.10691 0.10801 0.10888 Eigenvalues --- 0.10908 0.11477 0.11866 0.12828 0.13097 Eigenvalues --- 0.13245 0.14976 0.15387 0.15878 0.15976 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 0.16010 0.16027 0.16172 Eigenvalues --- 0.16311 0.16866 0.17266 0.18025 0.18313 Eigenvalues --- 0.18864 0.19016 0.19388 0.19695 0.20207 Eigenvalues --- 0.20642 0.21238 0.21479 0.22075 0.23934 Eigenvalues --- 0.24202 0.24301 0.24649 0.24816 0.24917 Eigenvalues --- 0.24931 0.24979 0.24997 0.24999 0.25000 Eigenvalues --- 0.25000 0.25477 0.25544 0.25914 0.26083 Eigenvalues --- 0.26215 0.26546 0.26657 0.26872 0.28436 Eigenvalues --- 0.28601 0.29686 0.30508 0.30910 0.31220 Eigenvalues --- 0.31460 0.31513 0.31559 0.31670 0.31734 Eigenvalues --- 0.31801 0.31865 0.31945 0.31979 0.31998 Eigenvalues --- 0.32088 0.33378 0.34004 0.34052 0.34070 Eigenvalues --- 0.34177 0.34196 0.34218 0.34256 0.34353 Eigenvalues --- 0.34398 0.34407 0.37628 0.39337 0.39902 Eigenvalues --- 0.40876 0.41331 0.41667 0.42085 0.42694 Eigenvalues --- 0.42925 0.43766 0.44093 0.44213 0.44303 Eigenvalues --- 0.44812 0.45201 0.45323 0.45439 0.45905 Eigenvalues --- 0.45984 0.47185 0.50673 0.51953 0.52944 Eigenvalues --- 0.54964 0.55897 0.57209 0.57346 0.57554 Eigenvalues --- 0.57717 0.57931 0.58121 0.66477 0.96271 Eigenvalues --- 0.96640 0.98648 1.61151 3.06664 RFO step: Lambda=-1.33487188D-02 EMin= 3.01444107D-03 Quartic linear search produced a step of -0.04471. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.11952537 RMS(Int)= 0.00303835 Iteration 2 RMS(Cart)= 0.00660322 RMS(Int)= 0.00004153 Iteration 3 RMS(Cart)= 0.00002460 RMS(Int)= 0.00004050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004050 ITry= 1 IFail=0 DXMaxC= 8.09D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52195 0.00004 -0.00003 0.00087 0.00088 2.52283 R2 2.59415 0.00224 -0.00019 0.00748 0.00730 2.60145 R3 2.84274 0.00131 -0.00023 0.00806 0.00783 2.85057 R4 2.95497 -0.00540 -0.00038 0.00200 0.00159 2.95656 R5 2.05901 0.00176 -0.00009 0.00620 0.00611 2.06512 R6 2.74267 -0.00132 0.00003 -0.00261 -0.00261 2.74006 R7 2.68217 -0.00806 -0.00007 -0.00652 -0.00659 2.67558 R8 2.92174 0.00165 0.00005 0.00194 0.00198 2.92373 R9 2.06030 0.00169 -0.00014 0.00733 0.00719 2.06749 R10 2.66908 0.00004 0.00014 -0.00424 -0.00409 2.66498 R11 2.85679 -0.00007 0.00010 -0.00320 -0.00307 2.85372 R12 2.05879 0.00168 -0.00014 0.00726 0.00713 2.06592 R13 2.69988 -0.00263 0.00014 -0.00765 -0.00751 2.69238 R14 2.04590 0.00102 -0.00007 0.00382 0.00375 2.04965 R15 2.70892 -0.00231 -0.00018 0.00225 0.00206 2.71098 R16 1.84041 -0.00195 0.00008 -0.00444 -0.00436 1.83605 R17 1.83837 -0.00223 0.00010 -0.00525 -0.00516 1.83321 R18 2.54106 -0.00515 0.00037 -0.01523 -0.01486 2.52620 R19 2.29496 0.00464 -0.00006 0.00447 0.00441 2.29937 R20 2.73223 -0.00005 0.00007 -0.00287 -0.00279 2.72943 R21 2.05867 -0.00003 0.00001 -0.00014 -0.00013 2.05854 R22 2.06574 -0.00011 0.00000 0.00004 0.00003 2.06577 R23 2.06187 0.00038 0.00001 0.00060 0.00060 2.06247 R24 2.88595 -0.00257 -0.00030 0.00479 0.00458 2.89053 R25 2.07672 0.00096 -0.00010 0.00480 0.00470 2.08142 R26 2.72097 -0.00422 -0.00020 0.00418 0.00399 2.72496 R27 2.90250 -0.00275 -0.00007 -0.00022 -0.00028 2.90222 R28 2.89799 0.00048 -0.00021 0.00922 0.00900 2.90699 R29 2.06240 0.00212 -0.00009 0.00669 0.00660 2.06900 R30 2.71152 -0.00324 0.00003 -0.00270 -0.00273 2.70879 R31 2.66347 -0.00848 0.00000 -0.00612 -0.00612 2.65735 R32 2.95337 0.00135 0.00013 -0.00176 -0.00168 2.95169 R33 2.07060 0.00150 -0.00012 0.00636 0.00624 2.07684 R34 2.68310 -0.00093 0.00014 -0.00522 -0.00509 2.67801 R35 2.90973 0.00310 -0.00008 0.00587 0.00580 2.91553 R36 2.07060 0.00177 -0.00014 0.00755 0.00741 2.07801 R37 2.68758 -0.00152 0.00008 -0.00433 -0.00425 2.68333 R38 2.04724 0.00531 -0.00017 0.01450 0.01433 2.06157 R39 2.70663 -0.00226 -0.00028 0.00836 0.00807 2.71471 R40 1.83365 -0.00139 0.00011 -0.00499 -0.00487 1.82878 R41 1.83764 -0.00226 0.00009 -0.00521 -0.00511 1.83253 R42 2.52988 0.00321 -0.00008 0.00592 0.00584 2.53572 R43 2.29254 0.00108 0.00000 0.00084 0.00084 2.29337 R44 6.21994 -0.00097 0.00077 -0.02124 -0.02047 6.19947 R45 2.73306 0.00020 -0.00007 0.00167 0.00160 2.73465 R46 2.06371 0.00005 0.00000 0.00016 0.00016 2.06386 R47 2.06739 -0.00006 0.00000 -0.00006 -0.00006 2.06732 R48 2.05700 0.00017 -0.00001 0.00058 0.00057 2.05758 R49 2.95664 -0.00559 0.00001 -0.00733 -0.00731 2.94934 R50 2.06503 0.00150 -0.00012 0.00652 0.00641 2.07144 R51 2.68878 0.00041 -0.00002 0.00088 0.00085 2.68963 R52 2.89495 0.00300 0.00021 -0.00589 -0.00568 2.88927 R53 2.95779 0.00222 -0.00006 0.00406 0.00399 2.96177 R54 2.06764 0.00137 -0.00007 0.00465 0.00458 2.07222 R55 2.69074 -0.00090 0.00019 -0.00766 -0.00747 2.68327 R56 2.65120 -0.00024 0.00007 -0.00222 -0.00216 2.64904 R57 2.91158 0.00175 -0.00002 0.00424 0.00421 2.91579 R58 2.06116 0.00172 -0.00013 0.00714 0.00701 2.06817 R59 2.68518 -0.00154 0.00009 -0.00475 -0.00465 2.68053 R60 2.93535 -0.00090 -0.00009 0.00251 0.00244 2.93778 R61 2.05968 0.00201 -0.00006 0.00573 0.00567 2.06534 R62 2.68153 -0.00170 0.00010 -0.00521 -0.00511 2.67641 R63 2.05999 0.00133 -0.00009 0.00522 0.00513 2.06512 R64 1.84082 -0.00212 0.00011 -0.00563 -0.00551 1.83531 R65 1.83785 -0.00211 0.00010 -0.00537 -0.00526 1.83259 R66 1.83844 -0.00193 0.00009 -0.00467 -0.00458 1.83386 R67 2.53639 -0.00688 0.00056 -0.02303 -0.02247 2.51392 R68 2.30025 0.00720 -0.00007 0.00545 0.00539 2.30564 R69 2.73077 -0.00064 0.00011 -0.00464 -0.00454 2.72623 R70 2.05787 0.00094 -0.00010 0.00488 0.00478 2.06264 R71 2.05824 0.00006 -0.00003 0.00135 0.00132 2.05956 R72 2.06110 -0.00005 0.00002 -0.00064 -0.00062 2.06048 A1 2.16508 0.00022 0.00004 -0.00206 -0.00211 2.16297 A2 2.23879 0.00116 0.00006 0.00224 0.00233 2.24112 A3 1.87764 -0.00143 -0.00011 -0.00060 -0.00068 1.87696 A4 1.91849 0.00197 0.00027 0.00110 0.00136 1.91985 A5 1.98969 0.00341 0.00015 0.00084 0.00089 1.99058 A6 2.06703 -0.01398 -0.00090 -0.01505 -0.01595 2.05107 A7 1.81465 -0.00159 0.00020 0.00114 0.00136 1.81601 A8 1.90392 0.00609 0.00073 0.00008 0.00072 1.90464 A9 1.74849 0.00578 -0.00034 0.01447 0.01423 1.76272 A10 1.96117 -0.00050 -0.00002 0.00067 0.00054 1.96171 A11 1.86826 0.00105 0.00003 0.00329 0.00336 1.87162 A12 1.99117 -0.00463 -0.00049 -0.00340 -0.00386 1.98732 A13 1.88307 -0.00055 0.00018 -0.00065 -0.00043 1.88264 A14 1.91214 0.00481 0.00035 -0.00053 -0.00015 1.91199 A15 1.84046 -0.00010 -0.00004 0.00086 0.00081 1.84127 A16 1.91256 -0.00046 0.00000 -0.00243 -0.00251 1.91005 A17 1.83470 0.00071 0.00001 0.00204 0.00207 1.83677 A18 1.98530 -0.00058 0.00006 -0.00299 -0.00291 1.98239 A19 1.92486 -0.00015 -0.00005 0.00389 0.00387 1.92873 A20 1.96598 0.00061 -0.00001 -0.00038 -0.00039 1.96560 A21 1.83394 -0.00010 -0.00002 0.00051 0.00048 1.83443 A22 2.05285 0.00031 0.00002 -0.00253 -0.00258 2.05027 A23 2.10918 -0.00019 0.00002 0.00057 0.00057 2.10976 A24 2.12066 -0.00011 -0.00003 0.00153 0.00149 2.12215 A25 2.09799 -0.00233 -0.00004 -0.00453 -0.00474 2.09325 A26 2.21080 -0.01902 0.00005 -0.03449 -0.03444 2.17636 A27 1.94057 -0.00256 0.00006 -0.00860 -0.00855 1.93202 A28 1.90048 -0.00094 0.00018 -0.00778 -0.00760 1.89288 A29 2.06546 0.00146 -0.00027 0.01035 0.01006 2.07553 A30 2.12298 0.00007 -0.00010 0.00191 0.00180 2.12478 A31 2.08550 -0.00158 0.00031 -0.01358 -0.01329 2.07221 A32 2.12859 -0.00267 0.00021 -0.01197 -0.01176 2.11683 A33 1.83911 -0.00078 0.00014 -0.00627 -0.00614 1.83297 A34 1.93298 -0.00020 0.00005 -0.00155 -0.00151 1.93147 A35 1.92974 -0.00115 0.00020 -0.00906 -0.00889 1.92085 A36 1.91232 0.00065 -0.00011 0.00515 0.00503 1.91735 A37 1.92669 0.00063 -0.00014 0.00538 0.00521 1.93190 A38 1.92155 0.00080 -0.00013 0.00599 0.00584 1.92739 A39 1.88395 -0.00070 -0.00001 0.00509 0.00515 1.88911 A40 1.93622 0.00054 -0.00037 0.00834 0.00783 1.94405 A41 2.02648 -0.00033 0.00019 -0.01931 -0.01907 2.00741 A42 1.91075 0.00230 0.00029 -0.00554 -0.00524 1.90551 A43 1.85664 0.00211 -0.00008 0.01240 0.01234 1.86898 A44 1.84639 -0.00365 0.00000 -0.00080 -0.00077 1.84563 A45 1.83457 -0.00077 -0.00017 0.01016 0.01010 1.84467 A46 1.94114 0.00297 -0.00015 0.01102 0.01081 1.95195 A47 2.07416 0.00814 0.00042 -0.01071 -0.01034 2.06382 A48 1.94284 -0.00002 0.00046 -0.01885 -0.01849 1.92435 A49 1.80521 -0.00186 -0.00014 0.00366 0.00353 1.80874 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0.00004 0.00174 0.00178 -0.45926 D176 1.60417 -0.00142 0.00005 -0.00635 -0.00628 1.59789 D177 -2.59498 -0.00118 0.00014 -0.00848 -0.00835 -2.60333 D178 1.18493 -0.00128 -0.00006 -0.00141 -0.00147 1.18345 D179 -1.02549 0.00102 0.00001 0.00073 0.00075 -1.02474 D180 -3.09712 -0.00011 0.00009 -0.00378 -0.00370 -3.10082 D181 0.00715 -0.00009 0.00019 -0.00637 -0.00612 0.00103 D182 3.10340 -0.00162 0.00018 -0.02367 -0.02356 3.07985 D183 -0.90503 -0.00057 0.00012 -0.01022 -0.01010 -0.91512 D184 1.25091 -0.00037 0.00014 -0.01041 -0.01029 1.24062 D185 -2.96186 -0.00050 0.00014 -0.01107 -0.01093 -2.97278 Item Value Threshold Converged? Maximum Force 0.019017 0.000450 NO RMS Force 0.002502 0.000300 NO Maximum Displacement 0.809026 0.001800 NO RMS Displacement 0.120805 0.001200 NO Predicted change in Energy=-6.144449D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:38:06 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.163399 0.724650 1.059753 2 6 0 -3.077964 -1.347971 0.341609 3 6 0 -4.301335 -1.517678 -0.618789 4 6 0 -5.598047 -0.908101 -0.035106 5 6 0 -5.323077 0.499428 0.437895 6 1 0 -4.464448 -2.591612 -0.749358 7 1 0 -6.310788 -0.901219 -0.864032 8 1 0 -6.054806 1.291396 0.320548 9 1 0 -2.985496 -2.224554 0.987588 10 8 0 -3.203259 -0.239632 1.268064 11 8 0 -1.819784 -1.068948 -0.244717 12 8 0 -4.083192 -1.009236 -1.915979 13 1 0 -3.974786 -0.043987 -1.892727 14 8 0 -6.205163 -1.715153 0.969867 15 1 0 -5.662776 -1.665628 1.772640 16 6 0 -3.611622 2.033066 1.568699 17 8 0 -3.407316 2.181555 2.881428 18 8 0 -3.197456 2.890877 0.811619 19 6 0 -3.973359 1.258895 3.837698 20 1 0 -3.911454 1.772516 4.796346 21 1 0 -5.018344 1.046604 3.596998 22 1 0 -3.391597 0.335653 3.856614 23 6 0 -0.347055 -0.713427 -2.068587 24 6 0 1.013913 -1.187961 -0.089222 25 6 0 0.957723 -2.652047 -0.557953 26 6 0 -0.484960 -2.971131 -1.064500 27 6 0 -1.305021 -1.713184 -1.418609 28 1 0 0.135602 -1.206631 -2.927052 29 1 0 1.155343 -3.286777 0.317206 30 1 0 -0.342373 -3.543388 -1.992613 31 1 0 -2.118651 -1.969690 -2.098573 32 1 0 0.292813 -1.111786 0.731110 33 8 0 0.667255 -0.277703 -1.140876 34 8 0 2.211348 -0.715955 0.477159 35 8 0 1.835560 -2.950936 -1.629568 36 1 0 2.708038 -3.140984 -1.256475 37 8 0 -1.262087 -3.690925 -0.118855 38 1 0 -0.967260 -4.614750 -0.116331 39 6 0 -1.006828 0.568705 -2.597244 40 8 0 -0.072288 1.402829 -3.078303 41 8 0 -2.190865 0.834429 -2.580665 42 6 0 -0.547666 2.635906 -3.667948 43 1 0 -1.155192 2.420788 -4.549667 44 1 0 -1.151864 3.203356 -2.953990 45 1 0 0.350064 3.188370 -3.940710 46 6 0 3.829646 1.049104 0.329793 47 6 0 6.120507 0.483213 0.481249 48 6 0 5.844684 -0.610620 -0.606819 49 6 0 4.485672 -1.299961 -0.364639 50 6 0 3.319059 -0.273260 -0.323282 51 1 0 4.109559 1.765103 -0.451587 52 1 0 6.609886 -1.389177 -0.528756 53 1 0 4.337002 -1.970034 -1.215169 54 1 0 2.974424 -0.055760 -1.337264 55 1 0 6.795227 0.094934 1.253556 56 8 0 4.938000 0.818195 1.192342 57 8 0 6.598423 1.674788 -0.081617 58 1 0 7.347624 1.459450 -0.660893 59 8 0 5.970915 -0.112284 -1.928863 60 1 0 5.440642 0.694729 -2.018204 61 8 0 4.524146 -2.130472 0.781950 62 1 0 4.618332 -1.556354 1.558649 63 6 0 2.684870 1.744713 1.066858 64 8 0 2.400385 1.525300 2.347734 65 8 0 1.954936 2.490713 0.434951 66 6 0 3.123753 0.615569 3.202367 67 1 0 3.190604 -0.370603 2.739358 68 1 0 4.112068 1.014688 3.429864 69 1 0 2.518532 0.558455 4.107534 70 19 0 -0.645899 2.148069 0.255440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1462918 0.0562359 0.0519319 Leave Link 202 at Wed Oct 22 22:38:06 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 5929.5254914190 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 Wed Oct 22 22:38:06 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= 1.00D-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= 640 648 649 649 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:38:07 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 22:38:07 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0081-185347/Gau-62841.chk" B after Tr= 0.021209 -0.013179 0.023114 Rot= 0.999997 -0.002305 -0.001155 0.000439 Ang= -0.30 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= -2771.77597282740 Leave Link 401 at Wed Oct 22 22:38:19 2014, MaxMem= 1048576000 cpu: 94.5 (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= 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= -2771.88508435993 DIIS: error= 4.49D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.88508435993 IErMin= 1 ErrMin= 4.49D-03 ErrMax= 4.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-02 BMatP= 3.14D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.49D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.925 Goal= None Shift= 0.000 GapD= 0.925 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.31D-04 MaxDP=2.84D-02 OVMax= 4.30D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.31D-04 CP: 9.99D-01 E= -2771.94280517727 Delta-E= -0.057720817340 Rises=F Damp=F DIIS: error= 7.61D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.94280517727 IErMin= 2 ErrMin= 7.61D-04 ErrMax= 7.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-04 BMatP= 3.14D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.61D-03 Coeff-Com: -0.360D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.357D-01 0.104D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=9.10D-03 DE=-5.77D-02 OVMax= 1.38D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.09D-04 CP: 9.99D-01 1.04D+00 E= -2771.94205759574 Delta-E= 0.000747581527 Rises=F Damp=F DIIS: error= 1.17D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.94280517727 IErMin= 2 ErrMin= 7.61D-04 ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-03 BMatP= 9.73D-04 IDIUse=3 WtCom= 2.26D-01 WtEn= 7.74D-01 Coeff-Com: -0.470D-01 0.667D+00 0.380D+00 Coeff-En: 0.000D+00 0.638D+00 0.362D+00 Coeff: -0.106D-01 0.644D+00 0.366D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=6.99D-05 MaxDP=7.07D-03 DE= 7.48D-04 OVMax= 1.20D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.73D-05 CP: 9.99D-01 1.07D+00 4.20D-01 E= -2771.94388515763 Delta-E= -0.001827561890 Rises=F Damp=F DIIS: error= 2.61D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.94388515763 IErMin= 4 ErrMin= 2.61D-04 ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-05 BMatP= 9.73D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 Coeff-Com: -0.202D-01 0.221D+00 0.198D+00 0.601D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.202D-01 0.221D+00 0.198D+00 0.602D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=1.81D-03 DE=-1.83D-03 OVMax= 2.74D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 9.99D-01 1.07D+00 4.72D-01 6.77D-01 E= -2771.94393948124 Delta-E= -0.000054323606 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.94393948124 IErMin= 5 ErrMin= 1.13D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-05 BMatP= 9.09D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.757D-02 0.693D-01 0.867D-01 0.405D+00 0.446D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.212D+00 0.788D+00 Coeff: -0.756D-02 0.692D-01 0.866D-01 0.405D+00 0.447D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=6.46D-06 MaxDP=8.37D-04 DE=-5.43D-05 OVMax= 8.90D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.36D-06 CP: 9.99D-01 1.07D+00 4.73D-01 7.67D-01 5.94D-01 E= -2771.94395878755 Delta-E= -0.000019306317 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.94395878755 IErMin= 6 ErrMin= 2.05D-05 ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-07 BMatP= 2.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.725D-03 0.953D-03 0.119D-01 0.979D-01 0.180D+00 0.710D+00 Coeff: -0.725D-03 0.953D-03 0.119D-01 0.979D-01 0.180D+00 0.710D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=1.24D-04 DE=-1.93D-05 OVMax= 1.54D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 9.99D-01 1.07D+00 4.76D-01 7.85D-01 6.28D-01 CP: 7.91D-01 E= -2771.94395919855 Delta-E= -0.000000410995 Rises=F Damp=F DIIS: error= 8.17D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.94395919855 IErMin= 7 ErrMin= 8.17D-06 ErrMax= 8.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 6.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-03-0.718D-02-0.216D-02 0.149D-01 0.591D-01 0.412D+00 Coeff-Com: 0.523D+00 Coeff: 0.373D-03-0.718D-02-0.216D-02 0.149D-01 0.591D-01 0.412D+00 Coeff: 0.523D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=6.70D-07 MaxDP=4.48D-05 DE=-4.11D-07 OVMax= 1.22D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.06D-07 CP: 9.99D-01 1.07D+00 4.76D-01 7.86D-01 6.38D-01 CP: 8.44D-01 5.71D-01 E= -2771.94395932650 Delta-E= -0.000000127953 Rises=F Damp=F DIIS: error= 2.75D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.94395932650 IErMin= 8 ErrMin= 2.75D-06 ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-03-0.453D-02-0.236D-02 0.147D-03 0.197D-01 0.185D+00 Coeff-Com: 0.317D+00 0.485D+00 Coeff: 0.294D-03-0.453D-02-0.236D-02 0.147D-03 0.197D-01 0.185D+00 Coeff: 0.317D+00 0.485D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=1.97D-05 DE=-1.28D-07 OVMax= 4.79D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 9.99D-01 1.07D+00 4.76D-01 7.86D-01 6.40D-01 CP: 8.55D-01 6.31D-01 6.48D-01 E= -2771.94395934120 Delta-E= -0.000000014697 Rises=F Damp=F DIIS: error= 9.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.94395934120 IErMin= 9 ErrMin= 9.04D-07 ErrMax= 9.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-09 BMatP= 1.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.929D-04-0.118D-02-0.889D-03-0.281D-02 0.261D-04 0.266D-01 Coeff-Com: 0.818D-01 0.274D+00 0.623D+00 Coeff: 0.929D-04-0.118D-02-0.889D-03-0.281D-02 0.261D-04 0.266D-01 Coeff: 0.818D-01 0.274D+00 0.623D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=7.59D-08 MaxDP=7.24D-06 DE=-1.47D-08 OVMax= 1.09D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.24D-08 CP: 9.99D-01 1.07D+00 4.76D-01 7.86D-01 6.41D-01 CP: 8.57D-01 6.44D-01 7.19D-01 7.52D-01 E= -2771.94395934282 Delta-E= -0.000000001615 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.94395934282 IErMin=10 ErrMin= 2.23D-07 ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-10 BMatP= 2.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-04-0.165D-03-0.213D-03-0.136D-02-0.168D-02-0.322D-02 Coeff-Com: 0.121D-01 0.916D-01 0.319D+00 0.584D+00 Coeff: 0.200D-04-0.165D-03-0.213D-03-0.136D-02-0.168D-02-0.322D-02 Coeff: 0.121D-01 0.916D-01 0.319D+00 0.584D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.66D-08 MaxDP=1.82D-06 DE=-1.62D-09 OVMax= 3.20D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 9.99D-01 1.07D+00 4.76D-01 7.86D-01 6.41D-01 CP: 8.57D-01 6.45D-01 7.38D-01 8.00D-01 6.89D-01 E= -2771.94395934296 Delta-E= -0.000000000147 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.94395934296 IErMin=11 ErrMin= 1.17D-07 ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-11 BMatP= 1.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.716D-06 0.649D-04-0.101D-04-0.469D-03-0.109D-02-0.568D-02 Coeff-Com: -0.343D-02 0.208D-01 0.118D+00 0.361D+00 0.510D+00 Coeff: -0.716D-06 0.649D-04-0.101D-04-0.469D-03-0.109D-02-0.568D-02 Coeff: -0.343D-02 0.208D-01 0.118D+00 0.361D+00 0.510D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=9.98D-09 MaxDP=9.13D-07 DE=-1.47D-10 OVMax= 1.76D-06 SCF Done: E(RB3LYP) = -2771.94395934 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0072 KE= 2.752208494500D+03 PE=-1.833812974148D+04 EE= 6.884451796217D+03 Leave Link 502 at Wed Oct 22 22:41:25 2014, MaxMem= 1048576000 cpu: 1477.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 22:41:25 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 Wed Oct 22 22:41:25 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 Wed Oct 22 22:42:17 2014, MaxMem= 1048576000 cpu: 414.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.62813981D-01 3.72093614D-02 9.49631039D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282395 0.002199650 -0.003531023 2 6 0.000817110 -0.001547317 0.002658785 3 6 0.001792413 0.000167069 -0.001200796 4 6 -0.002142457 -0.001324877 -0.000377673 5 6 0.000322405 0.000165038 0.001976902 6 1 0.000761619 0.000521304 0.000289447 7 1 0.000097629 0.000000202 0.001007073 8 1 0.000279177 -0.000124396 -0.000098674 9 1 -0.000524134 -0.000068302 -0.000844873 10 8 -0.000436602 -0.002775604 0.001288053 11 8 -0.000918320 0.006879788 -0.003328651 12 8 -0.003545218 -0.001812961 -0.000458581 13 1 0.004389134 -0.000956338 -0.000025675 14 8 0.001448956 -0.000763130 0.000076188 15 1 -0.000642250 0.000659998 0.000957976 16 6 0.001714816 -0.001714947 0.006589446 17 8 -0.002503753 0.000774303 -0.002078691 18 8 0.001825631 0.001081796 -0.004893111 19 6 -0.001691785 -0.000554570 0.000539217 20 1 0.000117468 -0.000607480 0.000222336 21 1 0.000322875 0.000043001 0.000247399 22 1 0.000321826 -0.000349437 0.000354644 23 6 0.001032389 -0.001183485 -0.001869104 24 6 0.001835912 0.000009471 -0.002751614 25 6 -0.003250965 -0.000286213 0.001478415 26 6 -0.002578035 -0.001053051 0.001014258 27 6 -0.000836680 -0.001233846 0.000443343 28 1 0.000478704 0.000100342 0.001585170 29 1 0.000835537 0.000796699 -0.000471276 30 1 -0.000800240 -0.000172106 0.000919145 31 1 0.000566416 0.001400967 -0.000417094 32 1 -0.000091076 0.001677114 0.000297489 33 8 -0.005419088 0.002180472 0.002893918 34 8 0.002761558 -0.006529793 -0.000212993 35 8 0.002614359 0.003049283 0.000016506 36 1 0.001778765 -0.001188768 0.000025244 37 8 0.000559607 0.000144376 -0.000238589 38 1 0.000051931 -0.000318004 0.000310919 39 6 0.000850610 0.001929176 -0.001342802 40 8 0.000672065 -0.000982138 0.000208537 41 8 0.001491864 0.001838421 0.001022335 42 6 -0.000662345 0.000230657 -0.000713237 43 1 0.000131317 -0.000206738 -0.000011212 44 1 0.000292146 -0.000216929 0.000067168 45 1 -0.000015013 -0.000155350 -0.000086736 46 6 -0.000742542 0.003480045 -0.000112357 47 6 -0.000263179 0.000711235 0.000209838 48 6 0.002451752 -0.000439319 0.000376739 49 6 -0.001381311 -0.001601374 -0.001709405 50 6 -0.001554093 0.003984890 -0.001545893 51 1 0.001872606 -0.001180576 0.000637342 52 1 -0.000697358 0.000386268 0.000482361 53 1 -0.000757521 -0.000749407 0.000171961 54 1 -0.000463724 -0.000235616 0.001018065 55 1 0.000236473 0.001057265 0.000144910 56 8 -0.000217717 -0.004792908 -0.001707220 57 8 0.001591258 0.000460731 0.000691042 58 1 -0.000500101 -0.000097976 -0.002436681 59 8 -0.001482953 -0.000638066 -0.000445523 60 1 0.001382502 0.001861917 0.000140876 61 8 -0.000349122 0.000039771 0.000064036 62 1 0.000299688 -0.000108210 0.000565513 63 6 -0.000632736 -0.003076717 0.002347985 64 8 0.000698245 0.002448298 -0.001415746 65 8 -0.003434314 0.001588310 -0.002855791 66 6 -0.000018679 -0.001258827 0.003542237 67 1 -0.000574934 0.000973606 0.000833958 68 1 -0.000913446 -0.000743461 0.000145920 69 1 0.000138021 -0.000193392 0.000268871 70 19 0.000924512 -0.001599832 -0.000950546 ------------------------------------------------------------------- Cartesian Forces: Max 0.006879788 RMS 0.001690914 Leave Link 716 at Wed Oct 22 22:42:17 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011591754 RMS 0.001770094 Search for a local minimum. Step number 10 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17701D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 8 7 9 10 DE= -4.69D-03 DEPred=-6.14D-03 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 1.7838D-01 1.0026D+00 Trust test= 7.63D-01 RLast= 3.34D-01 DXMaxT set to 1.78D-01 ITU= 1 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00319 0.00322 0.00417 0.00431 Eigenvalues --- 0.00450 0.00598 0.00783 0.00811 0.00899 Eigenvalues --- 0.01032 0.01254 0.01348 0.01476 0.01478 Eigenvalues --- 0.01493 0.01539 0.01560 0.01579 0.01580 Eigenvalues --- 0.01588 0.01614 0.01652 0.01660 0.01674 Eigenvalues --- 0.01713 0.01791 0.01913 0.02152 0.02164 Eigenvalues --- 0.02204 0.02242 0.02658 0.02930 0.03022 Eigenvalues --- 0.03139 0.03313 0.03509 0.03656 0.03947 Eigenvalues --- 0.04243 0.04480 0.04559 0.04589 0.04651 Eigenvalues --- 0.04721 0.04757 0.04811 0.04864 0.04905 Eigenvalues --- 0.05079 0.05132 0.05277 0.05512 0.05576 Eigenvalues --- 0.05704 0.05950 0.06144 0.06357 0.06404 Eigenvalues --- 0.06494 0.06740 0.06899 0.07042 0.07115 Eigenvalues --- 0.07192 0.07382 0.07574 0.07944 0.08163 Eigenvalues --- 0.09306 0.09683 0.09883 0.10275 0.10289 Eigenvalues --- 0.10303 0.10474 0.10747 0.10851 0.10869 Eigenvalues --- 0.10959 0.11460 0.11806 0.12762 0.13085 Eigenvalues --- 0.13226 0.14888 0.15651 0.15925 0.15955 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16011 0.16128 0.16167 Eigenvalues --- 0.16294 0.16765 0.17478 0.17939 0.18766 Eigenvalues --- 0.18876 0.19281 0.19362 0.20140 0.20262 Eigenvalues --- 0.20619 0.21228 0.21490 0.23183 0.23742 Eigenvalues --- 0.24066 0.24203 0.24542 0.24782 0.24815 Eigenvalues --- 0.24911 0.24985 0.24996 0.24999 0.25000 Eigenvalues --- 0.25420 0.25539 0.25903 0.25975 0.26165 Eigenvalues --- 0.26499 0.26648 0.26832 0.28220 0.28574 Eigenvalues --- 0.29050 0.29612 0.30811 0.30872 0.31435 Eigenvalues --- 0.31494 0.31552 0.31666 0.31732 0.31799 Eigenvalues --- 0.31860 0.31942 0.31975 0.31994 0.32086 Eigenvalues --- 0.32849 0.33984 0.34005 0.34067 0.34106 Eigenvalues --- 0.34194 0.34217 0.34222 0.34338 0.34392 Eigenvalues --- 0.34402 0.37217 0.39229 0.39495 0.40565 Eigenvalues --- 0.41312 0.41647 0.42051 0.42566 0.42822 Eigenvalues --- 0.43768 0.44008 0.44114 0.44240 0.44661 Eigenvalues --- 0.45178 0.45203 0.45407 0.45527 0.45936 Eigenvalues --- 0.47096 0.48463 0.51456 0.52877 0.54237 Eigenvalues --- 0.54946 0.56530 0.57348 0.57539 0.57701 Eigenvalues --- 0.57808 0.58028 0.58154 0.73338 0.95909 Eigenvalues --- 0.96823 0.98466 1.64183 2.65102 RFO step: Lambda=-1.07144575D-02 EMin= 3.00946834D-03 Quartic linear search produced a step of 0.22622. Iteration 1 RMS(Cart)= 0.21569939 RMS(Int)= 0.00864225 Iteration 2 RMS(Cart)= 0.02131534 RMS(Int)= 0.00020717 Iteration 3 RMS(Cart)= 0.00028647 RMS(Int)= 0.00018671 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00018671 ITry= 1 IFail=0 DXMaxC= 1.24D+00 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52283 -0.00062 0.00020 -0.00165 -0.00131 2.52152 R2 2.60145 0.00018 0.00165 0.00180 0.00344 2.60489 R3 2.85057 -0.00081 0.00177 0.00357 0.00534 2.85591 R4 2.95656 -0.00216 0.00036 -0.00290 -0.00271 2.95385 R5 2.06512 -0.00049 0.00138 0.00234 0.00372 2.06884 R6 2.74006 -0.00152 -0.00059 -0.00149 -0.00229 2.73777 R7 2.67558 -0.00017 -0.00149 -0.00383 -0.00532 2.67026 R8 2.92373 0.00070 0.00045 0.00546 0.00599 2.92971 R9 2.06749 -0.00066 0.00163 0.00236 0.00399 2.07148 R10 2.66498 -0.00042 -0.00093 -0.00198 -0.00291 2.66208 R11 2.85372 0.00069 -0.00070 0.00109 0.00056 2.85428 R12 2.06592 -0.00083 0.00161 0.00209 0.00370 2.06962 R13 2.69238 0.00044 -0.00170 -0.00343 -0.00513 2.68725 R14 2.04965 -0.00027 0.00085 0.00142 0.00227 2.05191 R15 2.71098 -0.00136 0.00047 -0.00072 -0.00026 2.71072 R16 1.83605 -0.00046 -0.00099 -0.00152 -0.00250 1.83355 R17 1.83321 0.00046 -0.00117 -0.00123 -0.00240 1.83081 R18 2.52620 -0.00131 -0.00336 -0.01458 -0.01794 2.50826 R19 2.29937 0.00443 0.00100 0.00949 0.01048 2.30986 R20 2.72943 0.00222 -0.00063 0.00637 0.00574 2.73517 R21 2.05854 -0.00009 -0.00003 -0.00058 -0.00061 2.05793 R22 2.06577 -0.00037 0.00001 -0.00104 -0.00104 2.06473 R23 2.06247 0.00048 0.00014 0.00188 0.00202 2.06449 R24 2.89053 0.00182 0.00104 0.00063 0.00178 2.89231 R25 2.08142 -0.00107 0.00106 -0.00046 0.00061 2.08203 R26 2.72496 -0.00187 0.00090 0.00151 0.00231 2.72727 R27 2.90222 -0.00026 -0.00006 -0.00042 -0.00048 2.90173 R28 2.90699 -0.00328 0.00204 -0.00124 0.00085 2.90785 R29 2.06900 0.00040 0.00149 0.00482 0.00631 2.07531 R30 2.70879 -0.00096 -0.00062 -0.00003 -0.00078 2.70800 R31 2.65735 -0.00404 -0.00138 -0.00941 -0.01079 2.64656 R32 2.95169 0.00020 -0.00038 -0.00023 -0.00059 2.95110 R33 2.07684 -0.00069 0.00141 0.00182 0.00324 2.08008 R34 2.67801 0.00230 -0.00115 0.00139 0.00024 2.67825 R35 2.91553 0.00067 0.00131 0.00496 0.00630 2.92182 R36 2.07801 -0.00079 0.00168 0.00245 0.00413 2.08214 R37 2.68333 -0.00020 -0.00096 -0.00242 -0.00338 2.67995 R38 2.06157 -0.00049 0.00324 0.00659 0.00983 2.07140 R39 2.71471 -0.00321 0.00183 0.00159 0.00342 2.71812 R40 1.82878 0.00185 -0.00110 0.00015 -0.00095 1.82783 R41 1.83253 0.00032 -0.00116 -0.00135 -0.00251 1.83002 R42 2.53572 -0.00034 0.00132 0.00356 0.00488 2.54060 R43 2.29337 -0.00104 0.00019 0.00021 0.00040 2.29377 R44 6.19947 -0.00149 -0.00463 -0.04255 -0.04718 6.15229 R45 2.73465 0.00009 0.00036 0.00428 0.00464 2.73930 R46 2.06386 -0.00003 0.00004 -0.00021 -0.00017 2.06369 R47 2.06732 -0.00023 -0.00001 -0.00083 -0.00084 2.06648 R48 2.05758 -0.00007 0.00013 0.00001 0.00014 2.05771 R49 2.94934 -0.00110 -0.00165 -0.01512 -0.01675 2.93259 R50 2.07144 -0.00075 0.00145 0.00128 0.00272 2.07416 R51 2.68963 0.00070 0.00019 0.00107 0.00123 2.69085 R52 2.88927 0.00482 -0.00128 0.00422 0.00294 2.89221 R53 2.96177 -0.00037 0.00090 0.00295 0.00383 2.96561 R54 2.07222 -0.00013 0.00104 0.00230 0.00334 2.07555 R55 2.68327 0.00168 -0.00169 0.00042 -0.00129 2.68198 R56 2.64904 0.00138 -0.00049 0.00346 0.00298 2.65201 R57 2.91579 0.00136 0.00095 0.00693 0.00788 2.92367 R58 2.06817 -0.00073 0.00159 0.00229 0.00388 2.07205 R59 2.68053 0.00070 -0.00105 -0.00036 -0.00141 2.67912 R60 2.93778 -0.00078 0.00055 0.00040 0.00100 2.93878 R61 2.06534 0.00043 0.00128 0.00327 0.00455 2.06989 R62 2.67641 0.00055 -0.00116 -0.00203 -0.00319 2.67322 R63 2.06512 -0.00085 0.00116 -0.00026 0.00090 2.06602 R64 1.83531 0.00109 -0.00125 0.00001 -0.00124 1.83407 R65 1.83259 0.00078 -0.00119 -0.00098 -0.00217 1.83042 R66 1.83386 0.00042 -0.00104 -0.00072 -0.00176 1.83210 R67 2.51392 0.00320 -0.00508 -0.01452 -0.01960 2.49431 R68 2.30564 0.00450 0.00122 0.00999 0.01121 2.31685 R69 2.72623 0.00293 -0.00103 0.00590 0.00488 2.73111 R70 2.06264 -0.00127 0.00108 0.00162 0.00270 2.06535 R71 2.05956 -0.00107 0.00030 -0.00147 -0.00117 2.05839 R72 2.06048 0.00016 -0.00014 -0.00024 -0.00038 2.06010 A1 2.16297 -0.00006 -0.00048 -0.00464 -0.00580 2.15717 A2 2.24112 0.00079 0.00053 0.01843 0.01921 2.26033 A3 1.87696 -0.00070 -0.00015 -0.01461 -0.01445 1.86251 A4 1.91985 -0.00189 0.00031 -0.00719 -0.00665 1.91320 A5 1.99058 0.00265 0.00020 0.00308 0.00223 1.99281 A6 2.05107 -0.00202 -0.00361 -0.02193 -0.02525 2.02582 A7 1.81601 -0.00018 0.00031 0.00138 0.00186 1.81787 A8 1.90464 0.00218 0.00016 0.02247 0.02236 1.92700 A9 1.76272 -0.00032 0.00322 0.00652 0.01019 1.77291 A10 1.96171 -0.00159 0.00012 -0.00434 -0.00497 1.95674 A11 1.87162 0.00047 0.00076 0.00139 0.00238 1.87400 A12 1.98732 -0.00049 -0.00087 -0.00056 -0.00120 1.98612 A13 1.88264 0.00011 -0.00010 -0.00048 -0.00032 1.88231 A14 1.91199 0.00266 -0.00003 0.00962 0.00983 1.92182 A15 1.84127 -0.00119 0.00018 -0.00605 -0.00602 1.83525 A16 1.91005 -0.00041 -0.00057 -0.00652 -0.00761 1.90244 A17 1.83677 -0.00014 0.00047 0.00039 0.00102 1.83778 A18 1.98239 0.00049 -0.00066 -0.00080 -0.00132 1.98107 A19 1.92873 0.00026 0.00087 0.00580 0.00684 1.93557 A20 1.96560 -0.00027 -0.00009 -0.00279 -0.00277 1.96283 A21 1.83443 0.00012 0.00011 0.00503 0.00505 1.83948 A22 2.05027 0.00006 -0.00058 -0.01010 -0.01127 2.03900 A23 2.10976 -0.00011 0.00013 0.00230 0.00253 2.11228 A24 2.12215 0.00003 0.00034 0.00674 0.00719 2.12934 A25 2.09325 -0.00170 -0.00107 -0.01323 -0.01567 2.07758 A26 2.17636 -0.00660 -0.00779 -0.01440 -0.02219 2.15416 A27 1.93202 0.00102 -0.00193 -0.00030 -0.00223 1.92979 A28 1.89288 0.00083 -0.00172 -0.00113 -0.00285 1.89003 A29 2.07553 -0.00131 0.00228 -0.00360 -0.00134 2.07418 A30 2.12478 -0.00254 0.00041 -0.01308 -0.01270 2.11208 A31 2.07221 0.00398 -0.00301 0.01830 0.01528 2.08749 A32 2.11683 -0.00084 -0.00266 -0.01253 -0.01519 2.10163 A33 1.83297 0.00069 -0.00139 0.00144 0.00003 1.83300 A34 1.93147 0.00021 -0.00034 -0.00118 -0.00153 1.92994 A35 1.92085 0.00005 -0.00201 -0.00717 -0.00920 1.91166 A36 1.91735 -0.00018 0.00114 0.00297 0.00410 1.92145 A37 1.93190 -0.00068 0.00118 -0.00049 0.00067 1.93257 A38 1.92739 -0.00006 0.00132 0.00424 0.00555 1.93294 A39 1.88911 -0.00226 0.00117 0.00731 0.00850 1.89760 A40 1.94405 -0.00152 0.00177 -0.00596 -0.00478 1.93927 A41 2.00741 0.00828 -0.00431 0.00874 0.00455 2.01196 A42 1.90551 0.00210 -0.00119 -0.00297 -0.00402 1.90149 A43 1.86898 -0.00139 0.00279 0.00664 0.00923 1.87821 A44 1.84563 -0.00530 -0.00017 -0.01407 -0.01393 1.83169 A45 1.84467 0.00127 0.00228 0.01326 0.01583 1.86050 A46 1.95195 0.00064 0.00245 0.01045 0.01237 1.96433 A47 2.06382 -0.00330 -0.00234 -0.02565 -0.02785 2.03597 A48 1.92435 0.00002 -0.00418 -0.01382 -0.01817 1.90619 A49 1.80874 0.00097 0.00080 0.01034 0.01122 1.81996 A50 1.86323 0.00055 0.00045 0.00470 0.00561 1.86884 A51 1.90390 -0.00073 0.00202 0.00734 0.00922 1.91313 A52 1.87598 0.00037 0.00098 -0.00257 -0.00169 1.87429 A53 1.99163 -0.00241 -0.00045 -0.01243 -0.01282 1.97881 A54 1.88215 -0.00011 0.00050 0.00439 0.00511 1.88725 A55 1.85857 0.00323 -0.00253 0.00791 0.00528 1.86385 A56 1.94869 -0.00027 -0.00040 -0.00338 -0.00387 1.94481 A57 1.98101 -0.00059 -0.00084 -0.00682 -0.00812 1.97289 A58 1.83409 0.00087 -0.00178 -0.00414 -0.00588 1.82821 A59 1.97477 -0.00077 0.00099 0.00344 0.00466 1.97943 A60 1.87498 -0.00029 0.00141 0.00360 0.00504 1.88003 A61 1.84966 0.00107 0.00039 0.00617 0.00675 1.85641 A62 1.94900 -0.00033 -0.00013 -0.00246 -0.00268 1.94632 A63 1.85347 0.00113 0.00082 -0.01290 -0.01204 1.84142 A64 1.94880 -0.00112 0.00152 0.00031 0.00182 1.95063 A65 1.92623 0.00002 -0.00337 0.00236 -0.00102 1.92520 A66 1.87293 -0.00015 -0.00050 -0.00182 -0.00265 1.87028 A67 1.93469 0.00031 0.00136 0.01181 0.01334 1.94802 A68 1.92598 -0.00015 0.00030 -0.00004 0.00038 1.92636 A69 2.03782 0.00046 -0.00224 -0.00570 -0.00949 2.02834 A70 2.13604 -0.00733 0.00034 -0.01122 -0.01088 2.12516 A71 1.88426 0.00147 -0.00184 0.00202 0.00018 1.88444 A72 1.89469 0.00045 -0.00088 0.00089 0.00002 1.89470 A73 1.92108 -0.00261 0.00239 -0.00080 0.00157 1.92265 A74 2.21083 0.00301 -0.00136 -0.00085 -0.00222 2.20861 A75 1.62615 -0.00407 -0.00348 -0.01957 -0.02309 1.60306 A76 2.15111 -0.00042 -0.00105 0.00149 0.00042 2.15153 A77 1.50661 0.00145 0.00209 0.01937 0.02151 1.52812 A78 1.56085 0.00164 0.00039 -0.00637 -0.00603 1.55482 A79 2.03417 -0.00066 0.00091 -0.00053 0.00038 2.03456 A80 1.92181 -0.00025 -0.00030 -0.00316 -0.00348 1.91833 A81 1.93638 -0.00025 0.00024 -0.00126 -0.00102 1.93535 A82 1.83752 -0.00006 -0.00228 -0.00643 -0.00872 1.82880 A83 1.89845 0.00035 0.00057 0.00347 0.00403 1.90248 A84 1.93514 0.00003 0.00064 0.00219 0.00281 1.93795 A85 1.93442 0.00016 0.00108 0.00487 0.00594 1.94036 A86 1.91632 0.00018 -0.00095 -0.00871 -0.00974 1.90658 A87 1.95076 -0.00140 -0.00074 -0.00905 -0.00997 1.94079 A88 1.92011 -0.00169 -0.00062 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1.94300 A107 1.90025 0.00003 0.00087 0.00384 0.00475 1.90500 A108 1.96722 0.00044 -0.00082 -0.00450 -0.00536 1.96186 A109 1.84855 -0.00041 0.00063 0.00205 0.00269 1.85123 A110 1.85480 -0.00088 -0.00033 -0.00872 -0.00902 1.84578 A111 1.97137 -0.00054 -0.00067 -0.00249 -0.00326 1.96811 A112 1.91257 0.00034 0.00105 0.00355 0.00458 1.91715 A113 1.90201 0.00214 -0.00149 -0.00208 -0.00371 1.89831 A114 1.89948 -0.00014 -0.00058 0.00135 0.00079 1.90027 A115 1.92135 -0.00089 0.00191 0.00788 0.00986 1.93121 A116 1.96416 0.00045 -0.00147 -0.01052 -0.01248 1.95168 A117 1.89022 0.00074 -0.00120 0.00135 0.00016 1.89038 A118 1.90664 0.00075 -0.00212 -0.00262 -0.00474 1.90189 A119 1.87934 0.00077 -0.00220 -0.00420 -0.00640 1.87293 A120 2.15225 0.00981 -0.00068 0.01456 0.01386 2.16612 A121 2.06740 -0.00515 -0.00172 -0.03102 -0.03276 2.03464 A122 2.06188 -0.00464 0.00223 0.01685 0.01907 2.08095 A123 2.17386 0.01159 -0.00519 0.01326 0.00807 2.18193 A124 1.92747 -0.00013 -0.00002 -0.00173 -0.00175 1.92571 A125 1.92561 0.00086 -0.00030 0.00369 0.00338 1.92900 A126 1.81986 0.00021 -0.00195 -0.00290 -0.00486 1.81500 A127 1.94322 0.00002 0.00014 0.00030 0.00044 1.94366 A128 1.91645 -0.00053 0.00110 0.00015 0.00124 1.91769 A129 1.92756 -0.00043 0.00094 0.00031 0.00125 1.92881 D1 0.02298 -0.00019 0.00297 0.01739 0.02016 0.04314 D2 3.11696 -0.00068 -0.00022 -0.00745 -0.00768 3.10928 D3 3.08531 0.00045 0.00093 0.00147 0.00212 3.08743 D4 -0.10389 -0.00004 -0.00226 -0.02336 -0.02572 -0.12961 D5 0.50281 0.00089 0.00333 0.05531 0.05830 0.56111 D6 -2.57367 0.00031 0.00498 0.06713 0.07153 -2.50214 D7 2.03730 -0.00294 -0.01380 -0.15694 -0.17066 1.86664 D8 -1.26279 -0.00167 -0.01652 -0.14337 -0.15986 -1.42265 D9 -1.17324 -0.00237 -0.01559 -0.17068 -0.18630 -1.35954 D10 1.80986 -0.00110 -0.01831 -0.15711 -0.17550 1.63436 D11 1.60952 0.00041 0.00612 0.05659 0.06262 1.67213 D12 -0.45660 0.00089 0.00569 0.05879 0.06437 -0.39223 D13 -2.48651 0.00233 0.00546 0.06566 0.07091 -2.41560 D14 -0.42284 0.00026 0.00540 0.05780 0.06339 -0.35944 D15 -2.48895 0.00074 0.00497 0.06000 0.06514 -2.42381 D16 1.76433 0.00217 0.00474 0.06686 0.07168 1.83601 D17 -2.48071 0.00009 0.00362 0.06344 0.06723 -2.41348 D18 1.73637 0.00057 0.00319 0.06564 0.06898 1.80535 D19 -0.29354 0.00201 0.00296 0.07250 0.07552 -0.21802 D20 -0.25558 -0.00085 -0.00727 -0.08908 -0.09640 -0.35198 D21 -2.34740 0.00013 -0.00796 -0.08287 -0.09070 -2.43810 D22 1.96140 -0.00205 -0.00935 -0.10986 -0.11923 1.84217 D23 -0.75018 0.00430 -0.00621 0.01780 0.01127 -0.73891 D24 1.45026 0.00201 -0.00859 0.01025 0.00141 1.45167 D25 -2.92673 0.00238 -0.00681 0.02195 0.01571 -2.91102 D26 0.86947 0.00023 0.00023 0.00635 0.00649 0.87597 D27 2.94228 0.00025 0.00123 0.01009 0.01124 2.95352 D28 -1.34369 0.00055 0.00132 0.01596 0.01725 -1.32643 D29 2.92908 -0.00005 0.00118 0.00522 0.00631 2.93539 D30 -1.28129 -0.00002 0.00218 0.00896 0.01105 -1.27024 D31 0.71593 0.00028 0.00226 0.01483 0.01707 0.73299 D32 -1.35826 -0.00002 0.00132 0.00277 0.00410 -1.35416 D33 0.71455 0.00000 0.00232 0.00651 0.00884 0.72339 D34 2.71176 0.00030 0.00241 0.01238 0.01486 2.72662 D35 -1.14586 0.00250 0.01175 0.11434 0.12640 -1.01945 D36 1.06748 0.00217 0.01121 0.11597 0.12687 1.19435 D37 3.08977 0.00295 0.01117 0.11683 0.12799 -3.06542 D38 -0.70104 -0.00096 -0.00437 -0.04608 -0.05039 -0.75143 D39 2.48852 -0.00046 -0.00115 -0.02093 -0.02212 2.46641 D40 -2.71588 -0.00070 -0.00510 -0.04606 -0.05104 -2.76692 D41 0.47368 -0.00020 -0.00188 -0.02090 -0.02277 0.45091 D42 1.52160 -0.00085 -0.00576 -0.05444 -0.06017 1.46143 D43 -1.57203 -0.00035 -0.00254 -0.02928 -0.03189 -1.60392 D44 1.26354 0.00049 0.00303 0.02783 0.03065 1.29419 D45 -0.92018 0.00088 0.00442 0.03967 0.04431 -0.87587 D46 -3.02103 0.00064 0.00333 0.03094 0.03426 -2.98677 D47 2.66771 0.00592 -0.00644 0.13290 0.12663 2.79434 D48 -1.57934 0.00582 -0.00577 0.12328 0.11736 -1.46197 D49 0.56968 0.00485 -0.00671 0.12514 0.11840 0.68808 D50 -0.24780 0.00039 -0.00654 -0.01299 -0.01947 -0.26726 D51 3.04747 -0.00026 -0.00418 -0.02333 -0.02757 3.01990 D52 -2.85043 -0.00033 0.00006 -0.00452 -0.00444 -2.85487 D53 -0.78231 -0.00004 0.00043 -0.00078 -0.00035 -0.78266 D54 1.35286 0.00006 0.00050 -0.00109 -0.00059 1.35227 D55 3.05686 -0.00089 -0.00066 -0.04089 -0.04162 3.01524 D56 0.97044 -0.00010 -0.00261 -0.03358 -0.03619 0.93424 D57 -1.13379 -0.00002 -0.00346 -0.03933 -0.04287 -1.17666 D58 0.96189 -0.00112 -0.00101 -0.03829 -0.03918 0.92271 D59 -1.12453 -0.00033 -0.00295 -0.03098 -0.03376 -1.15829 D60 3.05442 -0.00024 -0.00381 -0.03673 -0.04044 3.01399 D61 -1.13756 0.00104 0.00099 -0.02146 -0.02045 -1.15801 D62 3.05920 0.00183 -0.00095 -0.01415 -0.01503 3.04418 D63 0.95497 0.00191 -0.00181 -0.01990 -0.02170 0.93327 D64 0.47461 -0.00008 0.00809 0.07489 0.08286 0.55747 D65 -1.61064 0.00230 0.00631 0.07145 0.07789 -1.53275 D66 2.66693 0.00565 0.00372 0.07240 0.07618 2.74311 D67 3.08310 0.00021 0.00453 0.00410 0.00844 3.09154 D68 -0.03915 0.00099 0.00569 0.01323 0.01871 -0.02044 D69 1.56048 0.00024 0.00344 -0.00940 -0.00611 1.55437 D70 -1.10022 0.00155 0.00535 0.02366 0.02901 -1.07120 D71 2.06072 0.00233 0.00651 0.03279 0.03929 2.10000 D72 -2.62284 0.00158 0.00426 0.01016 0.01447 -2.60837 D73 0.93033 0.00075 0.00520 0.01656 0.02193 0.95226 D74 -2.19192 0.00154 0.00636 0.02569 0.03220 -2.15972 D75 -0.59229 0.00079 0.00412 0.00306 0.00738 -0.58490 D76 1.06657 -0.00034 0.00024 0.00817 0.00872 1.07528 D77 -0.96973 -0.00003 -0.00192 0.00052 -0.00130 -0.97103 D78 -3.14072 0.00170 -0.00183 0.01539 0.01358 -3.12715 D79 -1.02787 -0.00151 0.00253 0.01082 0.01378 -1.01408 D80 -3.06416 -0.00120 0.00038 0.00318 0.00376 -3.06039 D81 1.04803 0.00053 0.00046 0.01805 0.01864 1.06668 D82 3.08060 -0.00006 0.00161 0.01642 0.01831 3.09891 D83 1.04431 0.00026 -0.00054 0.00878 0.00829 1.05260 D84 -1.12669 0.00199 -0.00046 0.02365 0.02317 -1.10351 D85 0.61535 0.00137 -0.00875 -0.06928 -0.07791 0.53744 D86 -1.43174 -0.00062 -0.01046 -0.08342 -0.09349 -1.52523 D87 2.89787 -0.00205 -0.00964 -0.09138 -0.10079 2.79708 D88 1.43348 0.00200 0.01320 0.10372 0.11680 1.55028 D89 -2.81635 0.00252 0.01540 0.11402 0.12945 -2.68690 D90 -0.78428 0.00322 0.01124 0.10516 0.11650 -0.66778 D91 0.33985 0.00009 0.00147 0.02874 0.03024 0.37009 D92 2.38358 -0.00002 0.00161 0.02692 0.02847 2.41205 D93 -1.76887 -0.00030 0.00084 0.02310 0.02392 -1.74495 D94 2.37221 0.00008 0.00394 0.03199 0.03605 2.40826 D95 -1.86724 -0.00004 0.00409 0.03018 0.03428 -1.83297 D96 0.26350 -0.00031 0.00332 0.02636 0.02972 0.29322 D97 -1.81719 0.00146 0.00236 0.03463 0.03709 -1.78010 D98 0.22654 0.00134 0.00251 0.03281 0.03532 0.26186 D99 2.35728 0.00106 0.00174 0.02899 0.03077 2.38805 D100 1.46758 -0.00005 0.00515 0.02743 0.03271 1.50029 D101 -2.71418 -0.00018 0.00566 0.03458 0.04009 -2.67410 D102 -0.66400 0.00148 0.00450 0.04279 0.04731 -0.61669 D103 -1.36654 0.00000 -0.00487 -0.00782 -0.01279 -1.37934 D104 0.65775 0.00067 -0.00336 -0.02427 -0.02785 0.62990 D105 2.76749 0.00088 -0.00183 -0.01105 -0.01303 2.75445 D106 2.89693 -0.00055 -0.00312 -0.00123 -0.00426 2.89267 D107 -1.36196 0.00012 -0.00161 -0.01767 -0.01932 -1.38128 D108 0.74777 0.00033 -0.00009 -0.00445 -0.00450 0.74328 D109 0.81122 -0.00057 -0.00388 -0.00341 -0.00729 0.80393 D110 2.83552 0.00010 -0.00237 -0.01985 -0.02235 2.81317 D111 -1.33793 0.00030 -0.00085 -0.00663 -0.00752 -1.34546 D112 -1.32496 -0.00017 0.00102 0.00617 0.00706 -1.31790 D113 2.77660 0.00030 0.00117 0.00813 0.00943 2.78602 D114 0.74014 0.00019 -0.00068 0.00148 0.00081 0.74095 D115 2.37065 -0.00034 -0.00594 0.00393 -0.00199 2.36866 D116 -1.82793 0.00140 -0.00837 -0.00573 -0.01415 -1.84208 D117 0.32101 0.00013 -0.00561 0.00532 -0.00027 0.32074 D118 3.09607 0.00084 -0.00299 -0.02485 -0.02785 3.06822 D119 -0.06407 0.00014 -0.00411 -0.03363 -0.03776 -0.10183 D120 -1.58078 -0.00284 -0.00608 -0.03863 -0.04467 -1.62545 D121 -1.10920 0.00005 0.00006 0.00449 0.00456 -1.10463 D122 0.99347 0.00016 0.00073 0.00593 0.00665 1.00012 D123 3.08715 0.00018 0.00078 0.00724 0.00800 3.09516 D124 -2.45837 -0.00091 -0.00280 -0.03767 -0.04047 -2.49884 D125 1.69548 -0.00095 -0.00096 -0.02840 -0.02933 1.66615 D126 -0.40004 -0.00105 -0.00204 -0.03752 -0.03956 -0.43961 D127 1.69323 0.00125 -0.00364 -0.01695 -0.02054 1.67269 D128 -0.43610 0.00122 -0.00180 -0.00768 -0.00941 -0.44551 D129 -2.53163 0.00111 -0.00289 -0.01681 -0.01964 -2.55127 D130 -0.47612 -0.00211 -0.00351 -0.04828 -0.05174 -0.52786 D131 -2.60545 -0.00215 -0.00167 -0.03901 -0.04061 -2.64606 D132 1.58221 -0.00226 -0.00275 -0.04813 -0.05084 1.53137 D133 1.23931 -0.00039 0.00545 0.03430 0.03975 1.27906 D134 -0.89202 0.00107 0.00604 0.05618 0.06225 -0.82976 D135 -2.88803 -0.00042 0.00458 0.04086 0.04545 -2.84258 D136 1.57743 0.00107 0.00738 0.05891 0.06624 1.64367 D137 -1.50119 0.00079 0.01124 0.05098 0.06219 -1.43900 D138 -2.65672 0.00033 0.00606 0.04414 0.05014 -2.60658 D139 0.54784 0.00005 0.00992 0.03621 0.04610 0.59394 D140 -0.59575 0.00102 0.00831 0.05282 0.06121 -0.53454 D141 2.60881 0.00074 0.01217 0.04489 0.05716 2.66597 D142 1.74073 0.00016 0.00292 0.02397 0.02686 1.76760 D143 -0.30339 0.00038 0.00276 0.02534 0.02811 -0.27528 D144 -2.32378 0.00044 0.00190 0.01857 0.02045 -2.30333 D145 -0.27002 0.00028 0.00267 0.02266 0.02529 -0.24472 D146 -2.31414 0.00050 0.00252 0.02403 0.02654 -2.28760 D147 1.94866 0.00056 0.00166 0.01726 0.01888 1.96754 D148 -2.35101 -0.00033 0.00377 0.01964 0.02340 -2.32761 D149 1.88805 -0.00010 0.00361 0.02101 0.02465 1.91269 D150 -0.13234 -0.00004 0.00275 0.01424 0.01699 -0.11535 D151 -0.82274 -0.00093 -0.00458 -0.03624 -0.04069 -0.86343 D152 -2.90147 -0.00111 -0.00466 -0.03695 -0.04151 -2.94298 D153 1.31412 -0.00197 -0.00356 -0.04047 -0.04401 1.27011 D154 -0.89501 0.00122 0.00615 0.05918 0.06522 -0.82979 D155 1.28229 0.00085 0.00752 0.05753 0.06505 1.34734 D156 -3.02594 0.00176 0.00709 0.06706 0.07427 -2.95168 D157 0.98480 -0.00031 0.00033 -0.00175 -0.00151 0.98329 D158 3.04972 -0.00053 0.00124 0.00329 0.00450 3.05421 D159 -1.23286 -0.00037 0.00146 0.00626 0.00770 -1.22516 D160 3.05263 0.00008 0.00067 0.00117 0.00178 3.05441 D161 -1.16563 -0.00014 0.00158 0.00621 0.00779 -1.15785 D162 0.83497 0.00003 0.00181 0.00919 0.01099 0.84596 D163 -1.23658 0.00059 0.00030 0.00578 0.00602 -1.23056 D164 0.82834 0.00037 0.00121 0.01082 0.01203 0.84037 D165 2.82894 0.00053 0.00143 0.01379 0.01523 2.84417 D166 -0.89042 0.00123 0.00760 0.06574 0.07342 -0.81699 D167 1.31460 0.00130 0.00635 0.05776 0.06404 1.37865 D168 -2.95403 0.00119 0.00633 0.05855 0.06488 -2.88915 D169 -2.66461 -0.00044 0.00133 0.00898 0.01036 -2.65425 D170 -0.60745 -0.00045 -0.00050 -0.00479 -0.00523 -0.61269 D171 1.47451 0.00015 -0.00096 0.00031 -0.00062 1.47389 D172 1.58644 -0.00056 0.00125 0.00505 0.00630 1.59275 D173 -2.63959 -0.00057 -0.00057 -0.00872 -0.00929 -2.64888 D174 -0.55762 0.00003 -0.00104 -0.00362 -0.00467 -0.56230 D175 -0.45926 -0.00034 0.00040 0.00272 0.00313 -0.45613 D176 1.59789 -0.00035 -0.00142 -0.01105 -0.01246 1.58543 D177 -2.60333 0.00026 -0.00189 -0.00595 -0.00784 -2.61117 D178 1.18345 -0.00071 -0.00033 -0.00701 -0.00735 1.17610 D179 -1.02474 0.00014 0.00017 -0.00061 -0.00043 -1.02517 D180 -3.10082 0.00012 -0.00084 -0.00409 -0.00493 -3.10574 D181 0.00103 -0.00139 -0.00138 -0.04614 -0.04755 -0.04652 D182 3.07985 -0.00113 -0.00533 -0.03986 -0.04516 3.03469 D183 -0.91512 -0.00070 -0.00228 -0.01921 -0.02149 -0.93661 D184 1.24062 -0.00016 -0.00233 -0.01748 -0.01981 1.22082 D185 -2.97278 -0.00013 -0.00247 -0.01693 -0.01941 -2.99219 Item Value Threshold Converged? Maximum Force 0.011592 0.000450 NO RMS Force 0.001770 0.000300 NO Maximum Displacement 1.235035 0.001800 NO RMS Displacement 0.223968 0.001200 NO Predicted change in Energy=-8.505499D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:42:17 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.186367 0.698007 1.021570 2 6 0 -3.009574 -1.356557 0.445757 3 6 0 -4.220454 -1.661354 -0.494555 4 6 0 -5.543310 -1.057601 0.043108 5 6 0 -5.318069 0.396978 0.381984 6 1 0 -4.339232 -2.750413 -0.532666 7 1 0 -6.262277 -1.161005 -0.776553 8 1 0 -6.067943 1.156827 0.183648 9 1 0 -2.846124 -2.202930 1.120653 10 8 0 -3.216318 -0.230374 1.333388 11 8 0 -1.802192 -0.995862 -0.193633 12 8 0 -4.015699 -1.266293 -1.831144 13 1 0 -3.831911 -0.314895 -1.881067 14 8 0 -6.100447 -1.788333 1.128371 15 1 0 -5.569861 -1.610125 1.919155 16 6 0 -3.646675 2.046964 1.437520 17 8 0 -3.672430 2.378371 2.722537 18 8 0 -3.055047 2.761310 0.641430 19 6 0 -4.489655 1.632219 3.655457 20 1 0 -4.565006 2.268322 4.536163 21 1 0 -5.482614 1.451526 3.236910 22 1 0 -3.995546 0.689231 3.900702 23 6 0 -0.309582 -0.670290 -1.993689 24 6 0 1.034476 -1.195394 -0.023581 25 6 0 0.937845 -2.646408 -0.526591 26 6 0 -0.516491 -2.935646 -1.016500 27 6 0 -1.303249 -1.651792 -1.367714 28 1 0 0.204386 -1.171949 -2.829186 29 1 0 1.148588 -3.305937 0.329104 30 1 0 -0.389675 -3.515667 -1.944675 31 1 0 -2.126901 -1.884333 -2.052579 32 1 0 0.339386 -1.109654 0.822322 33 8 0 0.673899 -0.240106 -1.029035 34 8 0 2.268951 -0.793475 0.501710 35 8 0 1.799738 -2.922030 -1.617382 36 1 0 2.664773 -3.166015 -1.259961 37 8 0 -1.301611 -3.638290 -0.067247 38 1 0 -1.023565 -4.565915 -0.063443 39 6 0 -0.924297 0.627214 -2.538176 40 8 0 0.041728 1.437207 -3.005292 41 8 0 -2.100540 0.926837 -2.534484 42 6 0 -0.392934 2.665847 -3.639937 43 1 0 -0.975933 2.436390 -4.534395 44 1 0 -1.006487 3.261054 -2.957956 45 1 0 0.528107 3.186851 -3.896698 46 6 0 3.855203 0.986974 0.445364 47 6 0 6.147429 0.456937 0.349747 48 6 0 5.801924 -0.495627 -0.848606 49 6 0 4.466486 -1.233394 -0.591792 50 6 0 3.301205 -0.237064 -0.331217 51 1 0 4.099577 1.786267 -0.266068 52 1 0 6.575671 -1.268191 -0.930684 53 1 0 4.257313 -1.799837 -1.505663 54 1 0 2.870718 0.108110 -1.275050 55 1 0 6.902165 -0.000830 1.003324 56 8 0 5.018528 0.640840 1.189991 57 8 0 6.542843 1.729474 -0.090469 58 1 0 7.198396 1.617510 -0.797347 59 8 0 5.818483 0.173471 -2.098400 60 1 0 5.326965 1.004170 -2.017371 61 8 0 4.598180 -2.191103 0.440953 62 1 0 4.751523 -1.706113 1.266307 63 6 0 2.741692 1.592450 1.303212 64 8 0 2.535903 1.288621 2.571109 65 8 0 1.969668 2.359351 0.738429 66 6 0 3.286886 0.307806 3.321276 67 1 0 3.284226 -0.652709 2.799825 68 1 0 4.302203 0.659355 3.500202 69 1 0 2.741556 0.220767 4.261214 70 19 0 -0.589523 2.116777 0.337309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1476324 0.0560101 0.0518583 Leave Link 202 at Wed Oct 22 22:42:17 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 5937.9899340120 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 Wed Oct 22 22:42:18 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= 9.88D-04 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= 639 644 644 648 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:42:19 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 22:42:19 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_input0081-185347/Gau-62841.chk" B after Tr= 0.022631 -0.019919 0.027086 Rot= 0.999993 -0.003644 -0.001036 -0.000228 Ang= -0.43 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -2771.77809483669 Leave Link 401 at Wed Oct 22 22:42:31 2014, MaxMem= 1048576000 cpu: 94.5 (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= 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= -2771.76942896215 DIIS: error= 7.48D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.76942896215 IErMin= 1 ErrMin= 7.48D-03 ErrMax= 7.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-02 BMatP= 9.62D-02 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.48D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.919 Goal= None Shift= 0.000 GapD= 0.919 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.58D-04 MaxDP=4.84D-02 OVMax= 6.85D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.57D-04 CP: 9.97D-01 E= -2771.94562743514 Delta-E= -0.176198472995 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.94562743514 IErMin= 2 ErrMin= 1.28D-03 ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-03 BMatP= 9.62D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: -0.260D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.257D-01 0.103D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.88D-04 MaxDP=2.42D-02 DE=-1.76D-01 OVMax= 3.66D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.83D-04 CP: 9.97D-01 1.06D+00 E= -2771.94266844118 Delta-E= 0.002958993968 Rises=F Damp=F DIIS: error= 2.70D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.94562743514 IErMin= 2 ErrMin= 1.28D-03 ErrMax= 2.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-03 BMatP= 3.40D-03 IDIUse=3 WtCom= 1.61D-01 WtEn= 8.39D-01 Coeff-Com: -0.481D-01 0.666D+00 0.382D+00 Coeff-En: 0.000D+00 0.653D+00 0.347D+00 Coeff: -0.776D-02 0.655D+00 0.353D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=1.73D-02 DE= 2.96D-03 OVMax= 3.06D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.55D-05 CP: 9.97D-01 1.08D+00 4.30D-01 E= -2771.94914637905 Delta-E= -0.006477937870 Rises=F Damp=F DIIS: error= 4.58D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.94914637905 IErMin= 4 ErrMin= 4.58D-04 ErrMax= 4.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-04 BMatP= 3.40D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.58D-03 Coeff-Com: -0.225D-01 0.248D+00 0.178D+00 0.597D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.224D-01 0.247D+00 0.177D+00 0.598D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.49D-05 MaxDP=3.93D-03 DE=-6.48D-03 OVMax= 5.73D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.04D-05 CP: 9.97D-01 1.08D+00 4.62D-01 7.34D-01 E= -2771.94924132754 Delta-E= -0.000094948493 Rises=F Damp=F DIIS: error= 2.62D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.94924132754 IErMin= 5 ErrMin= 2.62D-04 ErrMax= 2.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-05 BMatP= 1.88D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: -0.718D-02 0.630D-01 0.599D-01 0.408D+00 0.476D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.294D+00 0.706D+00 Coeff: -0.716D-02 0.629D-01 0.597D-01 0.408D+00 0.477D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=1.74D-03 DE=-9.49D-05 OVMax= 1.95D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.73D-06 CP: 9.97D-01 1.08D+00 4.60D-01 8.23D-01 6.13D-01 E= -2771.94929825807 Delta-E= -0.000056930530 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.94929825807 IErMin= 6 ErrMin= 2.52D-05 ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 7.75D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.905D-03 0.271D-02 0.779D-02 0.108D+00 0.186D+00 0.697D+00 Coeff: -0.905D-03 0.271D-02 0.779D-02 0.108D+00 0.186D+00 0.697D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=2.87D-04 DE=-5.69D-05 OVMax= 3.81D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.97D-06 CP: 9.97D-01 1.08D+00 4.64D-01 8.41D-01 6.47D-01 CP: 7.57D-01 E= -2771.94929929959 Delta-E= -0.000001041526 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.94929929959 IErMin= 7 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-07 BMatP= 1.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-03-0.622D-02-0.247D-02 0.188D-01 0.569D-01 0.417D+00 Coeff-Com: 0.515D+00 Coeff: 0.306D-03-0.622D-02-0.247D-02 0.188D-01 0.569D-01 0.417D+00 Coeff: 0.515D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=1.50D-04 DE=-1.04D-06 OVMax= 2.53D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.54D-07 CP: 9.97D-01 1.08D+00 4.64D-01 8.42D-01 6.54D-01 CP: 8.36D-01 5.76D-01 E= -2771.94929972241 Delta-E= -0.000000422815 Rises=F Damp=F DIIS: error= 3.86D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.94929972241 IErMin= 8 ErrMin= 3.86D-06 ErrMax= 3.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-08 BMatP= 5.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-03-0.383D-02-0.210D-02 0.154D-02 0.169D-01 0.182D+00 Coeff-Com: 0.300D+00 0.506D+00 Coeff: 0.247D-03-0.383D-02-0.210D-02 0.154D-02 0.169D-01 0.182D+00 Coeff: 0.300D+00 0.506D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.82D-07 MaxDP=4.52D-05 DE=-4.23D-07 OVMax= 9.38D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.88D-07 CP: 9.97D-01 1.08D+00 4.64D-01 8.43D-01 6.56D-01 CP: 8.45D-01 6.31D-01 6.70D-01 E= -2771.94929975886 Delta-E= -0.000000036449 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.94929975886 IErMin= 9 ErrMin= 1.83D-06 ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-09 BMatP= 4.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.899D-04-0.111D-02-0.792D-03-0.269D-02-0.594D-03 0.294D-01 Coeff-Com: 0.823D-01 0.305D+00 0.589D+00 Coeff: 0.899D-04-0.111D-02-0.792D-03-0.269D-02-0.594D-03 0.294D-01 Coeff: 0.823D-01 0.305D+00 0.589D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=1.14D-05 DE=-3.64D-08 OVMax= 1.91D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.53D-08 CP: 9.97D-01 1.08D+00 4.64D-01 8.43D-01 6.56D-01 CP: 8.50D-01 6.41D-01 7.56D-01 7.15D-01 E= -2771.94929976460 Delta-E= -0.000000005737 Rises=F Damp=F DIIS: error= 6.59D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.94929976460 IErMin=10 ErrMin= 6.59D-07 ErrMax= 6.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-10 BMatP= 6.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-04-0.179D-03-0.196D-03-0.162D-02-0.211D-02-0.359D-02 Coeff-Com: 0.127D-01 0.113D+00 0.326D+00 0.557D+00 Coeff: 0.219D-04-0.179D-03-0.196D-03-0.162D-02-0.211D-02-0.359D-02 Coeff: 0.127D-01 0.113D+00 0.326D+00 0.557D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.82D-08 MaxDP=4.82D-06 DE=-5.74D-09 OVMax= 7.16D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.57D-08 CP: 9.97D-01 1.08D+00 4.64D-01 8.43D-01 6.57D-01 CP: 8.49D-01 6.45D-01 7.76D-01 7.60D-01 7.51D-01 E= -2771.94929976506 Delta-E= -0.000000000469 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.94929976506 IErMin=11 ErrMin= 2.81D-07 ErrMax= 2.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 7.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-05 0.727D-04 0.946D-05-0.534D-03-0.115D-02-0.661D-02 Coeff-Com: -0.523D-02 0.195D-01 0.102D+00 0.328D+00 0.564D+00 Coeff: -0.122D-05 0.727D-04 0.946D-05-0.534D-03-0.115D-02-0.661D-02 Coeff: -0.523D-02 0.195D-01 0.102D+00 0.328D+00 0.564D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=2.11D-06 DE=-4.69D-10 OVMax= 3.80D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 9.97D-01 1.08D+00 4.64D-01 8.43D-01 6.57D-01 CP: 8.49D-01 6.47D-01 7.80D-01 7.86D-01 7.94D-01 CP: 6.47D-01 E= -2771.94929976526 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.94929976526 IErMin=12 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 1.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-05 0.640D-04 0.255D-04-0.170D-03-0.518D-03-0.380D-02 Coeff-Com: -0.478D-02-0.169D-04 0.277D-01 0.145D+00 0.353D+00 0.483D+00 Coeff: -0.296D-05 0.640D-04 0.255D-04-0.170D-03-0.518D-03-0.380D-02 Coeff: -0.478D-02-0.169D-04 0.277D-01 0.145D+00 0.353D+00 0.483D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=7.63D-09 MaxDP=7.23D-07 DE=-1.96D-10 OVMax= 1.36D-06 SCF Done: E(RB3LYP) = -2771.94929977 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0072 KE= 2.752251254345D+03 PE=-1.835551913978D+04 EE= 6.893328651653D+03 Leave Link 502 at Wed Oct 22 22:45:54 2014, MaxMem= 1048576000 cpu: 1618.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 22:45:55 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 Wed Oct 22 22:45:55 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 Wed Oct 22 22:46:47 2014, MaxMem= 1048576000 cpu: 416.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.76915094D-01 2.25036484D-01 1.00824891D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003148926 0.003864434 -0.005795467 2 6 -0.001337434 -0.002467640 0.002304774 3 6 -0.000974410 -0.003642814 0.003113332 4 6 -0.001441080 -0.000173203 -0.005442910 5 6 -0.000803268 0.001080909 0.004104481 6 1 0.000811934 0.002099987 0.000749191 7 1 0.000772602 0.000676724 0.002029378 8 1 0.000823857 -0.000763711 -0.000643563 9 1 0.001126952 0.002538389 -0.001599882 10 8 -0.002326149 -0.004585734 0.001616916 11 8 -0.000660464 0.004515530 -0.002356130 12 8 -0.006111945 0.001960767 -0.003452273 13 1 0.003011534 0.003758428 -0.000076243 14 8 0.000719538 -0.001655863 -0.000082841 15 1 0.000119170 0.000420986 0.001796501 16 6 0.000320475 0.000602830 -0.002393220 17 8 -0.003339414 0.003407010 0.000652867 18 8 -0.003095916 -0.002068368 0.002754396 19 6 -0.000130846 -0.000427355 0.000262682 20 1 0.000337316 -0.000675640 0.000520485 21 1 0.000596698 -0.000105726 0.000940384 22 1 -0.000550240 -0.000181855 0.000891935 23 6 0.001997653 -0.000296107 -0.001752066 24 6 -0.002097894 0.000667518 -0.001411955 25 6 -0.003828940 -0.000241688 0.002300776 26 6 -0.000074634 0.000153075 -0.002163480 27 6 0.004126568 -0.004214390 -0.002181492 28 1 -0.000874420 0.000361537 0.001505201 29 1 0.000205060 0.001678006 -0.001097797 30 1 -0.001570835 0.000994232 0.001650425 31 1 0.005041805 0.001721990 0.002207605 32 1 0.001317021 -0.000322166 -0.000696488 33 8 -0.006124513 -0.001238165 0.001729520 34 8 0.005941732 -0.004432745 -0.000741121 35 8 0.001788100 0.002227660 -0.000582002 36 1 0.002938665 -0.000610470 0.000920761 37 8 0.000145863 0.000880040 0.000605670 38 1 0.000242502 -0.001550383 0.000298446 39 6 0.002481616 0.002446070 -0.001710863 40 8 -0.001720447 -0.002763338 0.000236507 41 8 -0.002849814 -0.002835408 0.000710544 42 6 0.000081678 -0.000895287 0.000547533 43 1 0.000157542 0.000046386 -0.000098409 44 1 0.000451770 -0.000064334 -0.000005036 45 1 -0.000600576 0.000566027 -0.000380924 46 6 0.000480050 0.004865454 -0.001658317 47 6 0.001097083 -0.001809877 -0.000438961 48 6 0.002476947 -0.002276984 0.001524114 49 6 -0.001009366 -0.000567755 -0.005960368 50 6 -0.000678466 0.001862046 -0.000216653 51 1 0.001458937 -0.001256128 0.002302635 52 1 -0.001449466 0.001358741 0.000846009 53 1 -0.001139237 0.000291515 0.001690666 54 1 0.000017932 -0.001672175 0.001895681 55 1 -0.001174959 0.001626659 -0.000189603 56 8 -0.000728540 -0.001530427 0.001156211 57 8 0.000455207 0.000501433 0.001431560 58 1 0.000362500 -0.000363646 -0.002372697 59 8 -0.000385991 -0.000774157 -0.001029275 60 1 -0.000141053 0.002552310 0.000131007 61 8 0.000003297 -0.001779549 -0.000521817 62 1 -0.000137993 0.000105863 0.001967473 63 6 0.000576571 0.000774245 -0.007805166 64 8 -0.001445443 0.002216837 0.003087108 65 8 -0.000641034 -0.001583526 0.003913900 66 6 -0.000048596 -0.001588892 0.001704368 67 1 -0.000075411 0.001841952 0.000327812 68 1 -0.000417229 -0.000283478 -0.000120876 69 1 0.000487985 -0.000349081 0.000257876 70 19 0.003862938 -0.002617527 -0.001708833 ------------------------------------------------------------------- Cartesian Forces: Max 0.007805166 RMS 0.002100221 Leave Link 716 at Wed Oct 22 22:46:47 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016947905 RMS 0.002471215 Search for a local minimum. Step number 11 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24712D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -5.34D-03 DEPred=-8.51D-03 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 7.34D-01 DXNew= 3.0000D-01 2.2028D+00 Trust test= 6.28D-01 RLast= 7.34D-01 DXMaxT set to 3.00D-01 ITU= 1 1 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.00303 0.00323 0.00367 0.00421 Eigenvalues --- 0.00440 0.00646 0.00810 0.00827 0.00881 Eigenvalues --- 0.01082 0.01315 0.01372 0.01478 0.01480 Eigenvalues --- 0.01503 0.01552 0.01560 0.01579 0.01580 Eigenvalues --- 0.01601 0.01651 0.01660 0.01669 0.01691 Eigenvalues --- 0.01785 0.01826 0.01955 0.02162 0.02171 Eigenvalues --- 0.02215 0.02647 0.02732 0.02964 0.03056 Eigenvalues --- 0.03206 0.03439 0.03651 0.03720 0.04143 Eigenvalues --- 0.04275 0.04496 0.04577 0.04612 0.04677 Eigenvalues --- 0.04738 0.04788 0.04838 0.04931 0.04993 Eigenvalues --- 0.05156 0.05249 0.05385 0.05542 0.05678 Eigenvalues --- 0.05812 0.06008 0.06245 0.06388 0.06467 Eigenvalues --- 0.06530 0.06777 0.07020 0.07032 0.07137 Eigenvalues --- 0.07252 0.07384 0.07541 0.08037 0.08124 Eigenvalues --- 0.09457 0.09618 0.09915 0.10269 0.10312 Eigenvalues --- 0.10351 0.10688 0.10807 0.10823 0.10871 Eigenvalues --- 0.10979 0.11369 0.12083 0.12599 0.13046 Eigenvalues --- 0.13359 0.14820 0.15590 0.15854 0.15888 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16006 0.16024 0.16066 0.16173 Eigenvalues --- 0.16266 0.16878 0.17359 0.18009 0.18769 Eigenvalues --- 0.18905 0.19265 0.19362 0.20170 0.20229 Eigenvalues --- 0.20570 0.21224 0.21926 0.23077 0.23816 Eigenvalues --- 0.23957 0.24497 0.24658 0.24784 0.24871 Eigenvalues --- 0.24925 0.24995 0.24998 0.24999 0.25400 Eigenvalues --- 0.25446 0.25717 0.25906 0.26107 0.26144 Eigenvalues --- 0.26612 0.26767 0.27607 0.28311 0.28770 Eigenvalues --- 0.29279 0.30715 0.30787 0.31400 0.31482 Eigenvalues --- 0.31548 0.31579 0.31721 0.31788 0.31837 Eigenvalues --- 0.31928 0.31948 0.31991 0.32080 0.32267 Eigenvalues --- 0.32865 0.34003 0.34042 0.34072 0.34101 Eigenvalues --- 0.34205 0.34218 0.34223 0.34338 0.34392 Eigenvalues --- 0.34402 0.36605 0.38818 0.39274 0.40513 Eigenvalues --- 0.41212 0.41661 0.42091 0.42344 0.42704 Eigenvalues --- 0.43695 0.43821 0.44126 0.44252 0.44515 Eigenvalues --- 0.44805 0.45206 0.45402 0.45564 0.45847 Eigenvalues --- 0.47062 0.47892 0.52181 0.52464 0.52933 Eigenvalues --- 0.55036 0.56396 0.57315 0.57541 0.57567 Eigenvalues --- 0.57755 0.57942 0.58132 0.73680 0.95899 Eigenvalues --- 0.96856 0.98770 1.66423 2.63583 RFO step: Lambda=-1.08166482D-02 EMin= 2.86747466D-03 Quartic linear search produced a step of -0.03474. Iteration 1 RMS(Cart)= 0.18065144 RMS(Int)= 0.00566838 Iteration 2 RMS(Cart)= 0.01222995 RMS(Int)= 0.00009860 Iteration 3 RMS(Cart)= 0.00006074 RMS(Int)= 0.00009635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009635 ITry= 1 IFail=0 DXMaxC= 6.70D-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 2.52152 -0.00276 0.00005 -0.00187 -0.00180 2.51972 R2 2.60489 0.00582 -0.00012 0.00390 0.00383 2.60872 R3 2.85591 -0.00061 -0.00019 0.00476 0.00458 2.86048 R4 2.95385 0.00354 0.00009 0.00541 0.00549 2.95934 R5 2.06884 -0.00278 -0.00013 -0.00519 -0.00532 2.06352 R6 2.73777 0.00452 0.00008 -0.00416 -0.00402 2.73375 R7 2.67026 0.00720 0.00018 0.00074 0.00093 2.67119 R8 2.92971 -0.00176 -0.00021 -0.00136 -0.00164 2.92807 R9 2.07148 -0.00220 -0.00014 -0.00319 -0.00333 2.06816 R10 2.66208 0.00450 0.00010 0.00270 0.00280 2.66488 R11 2.85428 -0.00216 -0.00002 0.00260 0.00255 2.85684 R12 2.06962 -0.00209 -0.00013 -0.00352 -0.00365 2.06597 R13 2.68725 0.00161 0.00018 0.00035 0.00053 2.68778 R14 2.05191 -0.00099 -0.00008 -0.00109 -0.00117 2.05074 R15 2.71072 0.00677 0.00001 0.00438 0.00439 2.71511 R16 1.83355 0.00426 0.00009 0.00306 0.00315 1.83670 R17 1.83081 0.00161 0.00008 0.00101 0.00109 1.83191 R18 2.50826 0.00373 0.00062 -0.01058 -0.00996 2.49830 R19 2.30986 -0.00450 -0.00036 0.00331 0.00294 2.31280 R20 2.73517 0.00226 -0.00020 0.00770 0.00750 2.74268 R21 2.05793 0.00000 0.00002 -0.00071 -0.00069 2.05724 R22 2.06473 -0.00088 0.00004 -0.00252 -0.00249 2.06225 R23 2.06449 0.00011 -0.00007 0.00071 0.00064 2.06513 R24 2.89231 -0.00379 -0.00006 -0.00784 -0.00788 2.88443 R25 2.08203 -0.00171 -0.00002 -0.00431 -0.00433 2.07770 R26 2.72727 0.00049 -0.00008 0.00093 0.00079 2.72806 R27 2.90173 -0.00506 0.00002 -0.00451 -0.00449 2.89724 R28 2.90785 -0.00473 -0.00003 -0.01079 -0.01078 2.89707 R29 2.07531 -0.00140 -0.00022 -0.00049 -0.00071 2.07460 R30 2.70800 0.00059 0.00003 0.00033 0.00031 2.70831 R31 2.64656 0.00322 0.00037 -0.00417 -0.00379 2.64276 R32 2.95110 0.00061 0.00002 0.00029 0.00034 2.95144 R33 2.08008 -0.00182 -0.00011 -0.00286 -0.00297 2.07710 R34 2.67825 0.00230 -0.00001 0.00414 0.00413 2.68238 R35 2.92182 0.00026 -0.00022 0.00175 0.00154 2.92337 R36 2.08214 -0.00209 -0.00014 -0.00314 -0.00328 2.07886 R37 2.67995 0.00072 0.00012 -0.00107 -0.00095 2.67900 R38 2.07140 -0.00553 -0.00034 -0.00814 -0.00849 2.06291 R39 2.71812 -0.00175 -0.00012 -0.00107 -0.00119 2.71693 R40 1.82783 0.00312 0.00003 0.00403 0.00406 1.83189 R41 1.83002 0.00156 0.00009 0.00095 0.00104 1.83106 R42 2.54060 -0.00315 -0.00017 -0.00281 -0.00298 2.53762 R43 2.29377 0.00206 -0.00001 0.00034 0.00032 2.29409 R44 6.15229 -0.00231 0.00164 -0.05111 -0.04948 6.10282 R45 2.73930 -0.00035 -0.00016 0.00403 0.00387 2.74316 R46 2.06369 -0.00001 0.00001 -0.00030 -0.00029 2.06340 R47 2.06648 -0.00029 0.00003 -0.00134 -0.00131 2.06517 R48 2.05771 -0.00015 0.00000 -0.00056 -0.00056 2.05715 R49 2.93259 0.00385 0.00058 0.00346 0.00404 2.93663 R50 2.07416 -0.00208 -0.00009 -0.00407 -0.00416 2.07000 R51 2.69085 0.00117 -0.00004 0.00260 0.00257 2.69342 R52 2.89221 0.00231 -0.00010 0.01337 0.01327 2.90548 R53 2.96561 -0.00062 -0.00013 0.00156 0.00142 2.96703 R54 2.07555 -0.00160 -0.00012 -0.00242 -0.00254 2.07302 R55 2.68198 0.00165 0.00004 0.00138 0.00143 2.68341 R56 2.65201 0.00065 -0.00010 0.00182 0.00172 2.65373 R57 2.92367 0.00021 -0.00027 0.00385 0.00357 2.92725 R58 2.07205 -0.00204 -0.00013 -0.00316 -0.00329 2.06876 R59 2.67912 0.00163 0.00005 0.00183 0.00188 2.68100 R60 2.93878 -0.00091 -0.00003 -0.00258 -0.00263 2.93616 R61 2.06989 -0.00134 -0.00016 -0.00106 -0.00122 2.06867 R62 2.67322 0.00218 0.00011 0.00198 0.00209 2.67531 R63 2.06602 -0.00217 -0.00003 -0.00511 -0.00514 2.06088 R64 1.83407 0.00201 0.00004 0.00200 0.00204 1.83611 R65 1.83042 0.00227 0.00008 0.00191 0.00198 1.83240 R66 1.83210 0.00171 0.00006 0.00132 0.00138 1.83348 R67 2.49431 0.00486 0.00068 -0.00875 -0.00807 2.48625 R68 2.31685 -0.00239 -0.00039 0.00489 0.00450 2.32135 R69 2.73111 0.00135 -0.00017 0.00668 0.00651 2.73762 R70 2.06535 -0.00178 -0.00009 -0.00360 -0.00369 2.06166 R71 2.05839 -0.00050 0.00004 -0.00296 -0.00292 2.05546 R72 2.06010 0.00001 0.00001 -0.00058 -0.00056 2.05954 A1 2.15717 -0.00200 0.00020 -0.00914 -0.00922 2.14795 A2 2.26033 -0.00726 -0.00067 0.01173 0.01087 2.27120 A3 1.86251 0.00946 0.00050 0.00030 0.00060 1.86311 A4 1.91320 0.00366 0.00023 0.00357 0.00376 1.91696 A5 1.99281 -0.00626 -0.00008 -0.00561 -0.00588 1.98693 A6 2.02582 -0.00030 0.00088 0.01091 0.01176 2.03758 A7 1.81787 -0.00118 -0.00006 -0.01782 -0.01785 1.80002 A8 1.92700 -0.00574 -0.00078 -0.00706 -0.00783 1.91917 A9 1.77291 0.00962 -0.00035 0.01298 0.01264 1.78555 A10 1.95674 0.00249 0.00017 -0.01011 -0.01010 1.94664 A11 1.87400 -0.00074 -0.00008 0.00108 0.00096 1.87496 A12 1.98612 0.00076 0.00004 0.01374 0.01372 1.99984 A13 1.88231 -0.00212 0.00001 -0.00171 -0.00165 1.88066 A14 1.92182 -0.00252 -0.00034 -0.01096 -0.01116 1.91066 A15 1.83525 0.00196 0.00021 0.00892 0.00903 1.84428 A16 1.90244 0.00312 0.00026 -0.00758 -0.00743 1.89501 A17 1.83778 0.00045 -0.00004 0.00273 0.00276 1.84055 A18 1.98107 -0.00278 0.00005 -0.00341 -0.00336 1.97771 A19 1.93557 -0.00073 -0.00024 0.00041 0.00022 1.93579 A20 1.96283 -0.00082 0.00010 0.00247 0.00256 1.96539 A21 1.83948 0.00070 -0.00018 0.00598 0.00578 1.84525 A22 2.03900 0.00028 0.00039 -0.00617 -0.00592 2.03308 A23 2.11228 0.00026 -0.00009 0.00173 0.00170 2.11398 A24 2.12934 -0.00058 -0.00025 0.00364 0.00343 2.13277 A25 2.07758 0.00441 0.00054 -0.00399 -0.00355 2.07402 A26 2.15416 -0.01695 0.00077 -0.00538 -0.00461 2.14955 A27 1.92979 0.00013 0.00008 0.00125 0.00133 1.93112 A28 1.89003 0.00116 0.00010 0.00189 0.00199 1.89202 A29 2.07418 0.00176 0.00005 0.00750 0.00723 2.08141 A30 2.11208 -0.00053 0.00044 -0.00968 -0.00957 2.10251 A31 2.08749 -0.00090 -0.00053 0.00828 0.00743 2.09493 A32 2.10163 0.00411 0.00053 0.00167 0.00220 2.10383 A33 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D141 2.66597 0.00049 -0.00199 0.05993 0.05782 2.72379 D142 1.76760 -0.00002 -0.00093 0.01853 0.01757 1.78516 D143 -0.27528 0.00013 -0.00098 0.01824 0.01726 -0.25803 D144 -2.30333 0.00009 -0.00071 0.01116 0.01045 -2.29288 D145 -0.24472 -0.00017 -0.00088 0.01395 0.01305 -0.23168 D146 -2.28760 -0.00002 -0.00092 0.01366 0.01274 -2.27487 D147 1.96754 -0.00005 -0.00066 0.00658 0.00593 1.97347 D148 -2.32761 -0.00052 -0.00081 0.01233 0.01148 -2.31613 D149 1.91269 -0.00037 -0.00086 0.01204 0.01117 1.92387 D150 -0.11535 -0.00041 -0.00059 0.00496 0.00437 -0.11098 D151 -0.86343 -0.00002 0.00141 -0.02298 -0.02163 -0.88506 D152 -2.94298 -0.00089 0.00144 -0.03072 -0.02931 -2.97229 D153 1.27011 -0.00104 0.00153 -0.02967 -0.02820 1.24192 D154 -0.82979 0.00080 -0.00227 0.05771 0.05541 -0.77439 D155 1.34734 0.00078 -0.00226 0.05767 0.05542 1.40276 D156 -2.95168 0.00077 -0.00258 0.06142 0.05887 -2.89281 D157 0.98329 -0.00052 0.00005 -0.00942 -0.00936 0.97393 D158 3.05421 -0.00063 -0.00016 -0.00903 -0.00918 3.04504 D159 -1.22516 -0.00058 -0.00027 -0.00624 -0.00649 -1.23165 D160 3.05441 -0.00018 -0.00006 -0.00391 -0.00398 3.05043 D161 -1.15785 -0.00029 -0.00027 -0.00352 -0.00380 -1.16165 D162 0.84596 -0.00024 -0.00038 -0.00073 -0.00111 0.84485 D163 -1.23056 0.00037 -0.00021 0.00253 0.00232 -1.22824 D164 0.84037 0.00025 -0.00042 0.00291 0.00250 0.84286 D165 2.84417 0.00030 -0.00053 0.00571 0.00519 2.84937 D166 -0.81699 0.00039 -0.00255 0.06013 0.05759 -0.75940 D167 1.37865 0.00093 -0.00223 0.05359 0.05135 1.43000 D168 -2.88915 0.00061 -0.00225 0.05376 0.05151 -2.83764 D169 -2.65425 -0.00123 -0.00036 -0.00522 -0.00551 -2.65976 D170 -0.61269 0.00076 0.00018 0.00717 0.00739 -0.60530 D171 1.47389 0.00124 0.00002 0.01571 0.01572 1.48961 D172 1.59275 -0.00189 -0.00022 -0.01094 -0.01111 1.58164 D173 -2.64888 0.00010 0.00032 0.00146 0.00179 -2.64708 D174 -0.56230 0.00058 0.00016 0.01000 0.01013 -0.55217 D175 -0.45613 -0.00103 -0.00011 -0.00633 -0.00639 -0.46252 D176 1.58543 0.00096 0.00043 0.00606 0.00651 1.59194 D177 -2.61117 0.00144 0.00027 0.01461 0.01484 -2.59633 D178 1.17610 -0.00009 0.00026 -0.00186 -0.00162 1.17449 D179 -1.02517 0.00005 0.00001 0.00170 0.00173 -1.02344 D180 -3.10574 0.00084 0.00017 0.00631 0.00648 -3.09926 D181 -0.04652 -0.00043 0.00165 -0.04464 -0.04297 -0.08949 D182 3.03469 0.00054 0.00157 -0.01779 -0.01624 3.01845 D183 -0.93661 0.00038 0.00075 -0.01213 -0.01137 -0.94799 D184 1.22082 -0.00037 0.00069 -0.01261 -0.01192 1.20889 D185 -2.99219 0.00007 0.00067 -0.00990 -0.00922 -3.00141 Item Value Threshold Converged? Maximum Force 0.016948 0.000450 NO RMS Force 0.002471 0.000300 NO Maximum Displacement 0.670391 0.001800 NO RMS Displacement 0.184320 0.001200 NO Predicted change in Energy=-7.864367D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:46:47 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.183806 0.693365 1.054065 2 6 0 -3.063992 -1.346307 0.339649 3 6 0 -4.280833 -1.543214 -0.626235 4 6 0 -5.584520 -0.960609 -0.024718 5 6 0 -5.323249 0.466642 0.399720 6 1 0 -4.425384 -2.620258 -0.755997 7 1 0 -6.320547 -0.999084 -0.832186 8 1 0 -6.055051 1.255312 0.257810 9 1 0 -2.933945 -2.236840 0.958060 10 8 0 -3.255198 -0.294425 1.314194 11 8 0 -1.832443 -0.986894 -0.253805 12 8 0 -4.089515 -1.025528 -1.923944 13 1 0 -3.799994 -0.098577 -1.883870 14 8 0 -6.123167 -1.753627 1.025971 15 1 0 -5.587025 -1.613012 1.821283 16 6 0 -3.606874 1.986337 1.589478 17 8 0 -3.776065 2.290046 2.864992 18 8 0 -2.902664 2.692387 0.879927 19 6 0 -4.733737 1.560925 3.675978 20 1 0 -4.879061 2.176352 4.562137 21 1 0 -5.678057 1.439628 3.142619 22 1 0 -4.313118 0.590197 3.949882 23 6 0 -0.239814 -0.736412 -1.969255 24 6 0 1.024459 -1.158568 0.075843 25 6 0 0.954526 -2.621159 -0.378262 26 6 0 -0.477666 -2.955826 -0.903760 27 6 0 -1.255776 -1.699161 -1.360356 28 1 0 0.336610 -1.266087 -2.741275 29 1 0 1.153857 -3.240219 0.507840 30 1 0 -0.310219 -3.583346 -1.791663 31 1 0 -2.027741 -1.973075 -2.081976 32 1 0 0.324206 -1.046480 0.913884 33 8 0 0.661928 -0.235852 -0.959128 34 8 0 2.271856 -0.776662 0.579755 35 8 0 1.879822 -2.904869 -1.416623 36 1 0 2.729043 -3.132564 -1.008331 37 8 0 -1.289419 -3.618135 0.051320 38 1 0 -1.000180 -4.540410 0.119325 39 6 0 -0.840286 0.522803 -2.605153 40 8 0 0.132168 1.291971 -3.120871 41 8 0 -2.014787 0.829608 -2.618144 42 6 0 -0.299793 2.470149 -3.850601 43 1 0 -0.880499 2.169755 -4.725131 44 1 0 -0.913386 3.114602 -3.216187 45 1 0 0.621849 2.968424 -4.146135 46 6 0 3.897769 0.985914 0.568423 47 6 0 6.149135 0.416692 0.201615 48 6 0 5.668757 -0.398908 -1.051063 49 6 0 4.336787 -1.130554 -0.750981 50 6 0 3.238019 -0.140821 -0.274253 51 1 0 4.126283 1.832937 -0.087494 52 1 0 6.402900 -1.176441 -1.285439 53 1 0 4.020026 -1.588439 -1.693510 54 1 0 2.730459 0.301669 -1.132117 55 1 0 6.955383 -0.108726 0.728203 56 8 0 5.107813 0.521458 1.161339 57 8 0 6.528357 1.722351 -0.149795 58 1 0 7.067944 1.673557 -0.956345 59 8 0 5.591193 0.408387 -2.215124 60 1 0 5.179065 1.255101 -1.983880 61 8 0 4.527074 -2.200085 0.156838 62 1 0 4.771501 -1.814699 1.013042 63 6 0 2.870339 1.565363 1.554614 64 8 0 2.764653 1.260308 2.830053 65 8 0 2.063721 2.359573 1.077557 66 6 0 3.518596 0.248345 3.541525 67 1 0 3.418720 -0.713538 3.036501 68 1 0 4.561492 0.542610 3.635755 69 1 0 3.042384 0.205139 4.520887 70 19 0 -0.491802 2.098034 0.192472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1453369 0.0555623 0.0515955 Leave Link 202 at Wed Oct 22 22:46:47 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5917.6888581730 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 Wed Oct 22 22:46:47 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.76D-04 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= 645 648 648 648 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:46:49 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 22:46:49 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_input0081-185347/Gau-62841.chk" B after Tr= 0.022121 -0.005386 0.009867 Rot= 0.999995 -0.002925 -0.000529 0.000915 Ang= -0.36 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= -2771.78319477447 Leave Link 401 at Wed Oct 22 22:47:01 2014, MaxMem= 1048576000 cpu: 93.9 (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= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.83602836138 DIIS: error= 4.84D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.83602836138 IErMin= 1 ErrMin= 4.84D-03 ErrMax= 4.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-02 BMatP= 6.51D-02 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.84D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.906 Goal= None Shift= 0.000 GapD= 0.906 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.60D-04 MaxDP=3.04D-02 OVMax= 3.71D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.60D-04 CP: 9.98D-01 E= -2771.95247552150 Delta-E= -0.116447160122 Rises=F Damp=F DIIS: error= 6.53D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.95247552150 IErMin= 2 ErrMin= 6.53D-04 ErrMax= 6.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-03 BMatP= 6.51D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.53D-03 Coeff-Com: -0.313D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.311D-01 0.103D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=1.06D-02 DE=-1.16D-01 OVMax= 1.59D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.62D-04 CP: 9.98D-01 1.05D+00 E= -2771.95113052245 Delta-E= 0.001344999044 Rises=F Damp=F DIIS: error= 1.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.95247552150 IErMin= 2 ErrMin= 6.53D-04 ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-03 BMatP= 1.95D-03 IDIUse=3 WtCom= 2.35D-01 WtEn= 7.65D-01 Coeff-Com: -0.465D-01 0.655D+00 0.392D+00 Coeff-En: 0.000D+00 0.627D+00 0.373D+00 Coeff: -0.109D-01 0.634D+00 0.377D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=9.63D-05 MaxDP=8.02D-03 DE= 1.34D-03 OVMax= 1.31D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.64D-05 CP: 9.98D-01 1.07D+00 4.56D-01 E= -2771.95462543162 Delta-E= -0.003494909168 Rises=F Damp=F DIIS: error= 1.68D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.95462543162 IErMin= 4 ErrMin= 1.68D-04 ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-05 BMatP= 1.95D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: -0.192D-01 0.218D+00 0.181D+00 0.621D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.192D-01 0.217D+00 0.180D+00 0.622D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=1.69D-03 DE=-3.49D-03 OVMax= 3.17D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.61D-05 CP: 9.98D-01 1.08D+00 4.78D-01 7.18D-01 E= -2771.95467758510 Delta-E= -0.000052153475 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.95467758510 IErMin= 5 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-05 BMatP= 9.68D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: -0.648D-02 0.580D-01 0.678D-01 0.422D+00 0.458D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.281D+00 0.719D+00 Coeff: -0.647D-02 0.579D-01 0.677D-01 0.422D+00 0.459D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=8.58D-06 MaxDP=6.78D-04 DE=-5.22D-05 OVMax= 1.34D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.69D-06 CP: 9.98D-01 1.08D+00 4.81D-01 8.16D-01 6.16D-01 E= -2771.95470696627 Delta-E= -0.000029381175 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.95470696627 IErMin= 6 ErrMin= 2.35D-05 ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 3.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-02 0.343D-02 0.128D-01 0.137D+00 0.220D+00 0.628D+00 Coeff: -0.100D-02 0.343D-02 0.128D-01 0.137D+00 0.220D+00 0.628D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=1.55D-04 DE=-2.94D-05 OVMax= 1.95D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 9.98D-01 1.08D+00 4.84D-01 8.31D-01 6.42D-01 CP: 7.66D-01 E= -2771.95470795076 Delta-E= -0.000000984484 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.95470795076 IErMin= 7 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.532D-02-0.775D-03 0.286D-01 0.720D-01 0.359D+00 Coeff-Com: 0.546D+00 Coeff: 0.206D-03-0.532D-02-0.775D-03 0.286D-01 0.720D-01 0.359D+00 Coeff: 0.546D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=9.01D-07 MaxDP=8.10D-05 DE=-9.84D-07 OVMax= 1.36D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.73D-07 CP: 9.98D-01 1.08D+00 4.84D-01 8.32D-01 6.54D-01 CP: 8.08D-01 6.00D-01 E= -2771.95470815693 Delta-E= -0.000000206175 Rises=F Damp=F DIIS: error= 6.04D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.95470815693 IErMin= 8 ErrMin= 6.04D-06 ErrMax= 6.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-08 BMatP= 2.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-03-0.336D-02-0.156D-02 0.439D-02 0.219D-01 0.151D+00 Coeff-Com: 0.319D+00 0.508D+00 Coeff: 0.199D-03-0.336D-02-0.156D-02 0.439D-02 0.219D-01 0.151D+00 Coeff: 0.319D+00 0.508D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.02D-07 MaxDP=2.72D-05 DE=-2.06D-07 OVMax= 6.62D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 9.98D-01 1.08D+00 4.84D-01 8.33D-01 6.56D-01 CP: 8.19D-01 6.52D-01 6.89D-01 E= -2771.95470817973 Delta-E= -0.000000022796 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.95470817973 IErMin= 9 ErrMin= 1.79D-06 ErrMax= 1.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-09 BMatP= 2.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.895D-04-0.119D-02-0.849D-03-0.226D-02 0.987D-03 0.305D-01 Coeff-Com: 0.102D+00 0.307D+00 0.564D+00 Coeff: 0.895D-04-0.119D-02-0.849D-03-0.226D-02 0.987D-03 0.305D-01 Coeff: 0.102D+00 0.307D+00 0.564D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=8.90D-06 DE=-2.28D-08 OVMax= 1.83D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.11D-08 CP: 9.98D-01 1.08D+00 4.84D-01 8.33D-01 6.57D-01 CP: 8.23D-01 6.71D-01 7.44D-01 7.12D-01 E= -2771.95470818328 Delta-E= -0.000000003556 Rises=F Damp=F DIIS: error= 5.77D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.95470818328 IErMin=10 ErrMin= 5.77D-07 ErrMax= 5.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-10 BMatP= 4.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-04-0.174D-03-0.226D-03-0.167D-02-0.218D-02-0.282D-02 Coeff-Com: 0.128D-01 0.944D-01 0.296D+00 0.604D+00 Coeff: 0.199D-04-0.174D-03-0.226D-03-0.167D-02-0.218D-02-0.282D-02 Coeff: 0.128D-01 0.944D-01 0.296D+00 0.604D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.99D-08 MaxDP=2.79D-06 DE=-3.56D-09 OVMax= 4.12D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.74D-08 CP: 9.98D-01 1.08D+00 4.84D-01 8.33D-01 6.57D-01 CP: 8.23D-01 6.74D-01 7.67D-01 7.81D-01 7.63D-01 E= -2771.95470818363 Delta-E= -0.000000000344 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.95470818363 IErMin=11 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-11 BMatP= 4.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-06 0.565D-04-0.205D-04-0.681D-03-0.145D-02-0.593D-02 Coeff-Com: -0.645D-02 0.157D-01 0.104D+00 0.368D+00 0.527D+00 Coeff: 0.211D-06 0.565D-04-0.205D-04-0.681D-03-0.145D-02-0.593D-02 Coeff: -0.645D-02 0.157D-01 0.104D+00 0.368D+00 0.527D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=1.14D-06 DE=-3.44D-10 OVMax= 2.09D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.76D-09 CP: 9.98D-01 1.08D+00 4.84D-01 8.33D-01 6.57D-01 CP: 8.24D-01 6.74D-01 7.71D-01 8.00D-01 8.11D-01 CP: 6.43D-01 E= -2771.95470818342 Delta-E= 0.000000000206 Rises=F Damp=F DIIS: error= 6.00D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2771.95470818363 IErMin=12 ErrMin= 6.00D-08 ErrMax= 6.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 8.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-05 0.568D-04 0.138D-04-0.227D-03-0.646D-03-0.329D-02 Coeff-Com: -0.547D-02-0.157D-02 0.278D-01 0.153D+00 0.315D+00 0.516D+00 Coeff: -0.228D-05 0.568D-04 0.138D-04-0.227D-03-0.646D-03-0.329D-02 Coeff: -0.547D-02-0.157D-02 0.278D-01 0.153D+00 0.315D+00 0.516D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.61D-09 MaxDP=5.36D-07 DE= 2.06D-10 OVMax= 1.06D-06 SCF Done: E(RB3LYP) = -2771.95470818 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0072 KE= 2.752192721096D+03 PE=-1.831497192477D+04 EE= 6.873135637315D+03 Leave Link 502 at Wed Oct 22 22:50:21 2014, MaxMem= 1048576000 cpu: 1597.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 22:50:22 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 22 22:50:22 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 Wed Oct 22 22:51:13 2014, MaxMem= 1048576000 cpu: 408.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.32044843D-01 1.89506381D-01 7.60227312D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006311558 0.002779817 -0.001382957 2 6 -0.003638451 -0.005496291 0.006260895 3 6 0.000368573 -0.000006277 0.001585328 4 6 0.000274579 0.000249308 -0.004062554 5 6 -0.001983808 0.000573093 0.004555289 6 1 0.000810781 0.000642100 0.000139817 7 1 -0.000007729 0.000195532 0.001428220 8 1 0.000479811 -0.000342911 -0.001281490 9 1 0.000478243 0.000138849 -0.002383996 10 8 -0.001176410 -0.002128869 -0.002824048 11 8 0.000933838 0.005229518 -0.004129594 12 8 0.001541277 0.000002080 -0.001345496 13 1 0.002660248 -0.000323713 -0.000371813 14 8 -0.000072674 -0.001003171 0.000403660 15 1 0.000210677 0.000274636 0.000936724 16 6 -0.001982122 0.001187962 -0.006795150 17 8 -0.004318544 0.003417148 0.002870734 18 8 -0.001049967 -0.003195516 0.003890098 19 6 0.001957636 0.000010067 -0.000173480 20 1 0.000455788 -0.000224573 0.000512430 21 1 0.000277939 -0.000202893 0.000740396 22 1 -0.000843745 -0.000171210 0.000504698 23 6 0.001933188 0.000981182 -0.002457828 24 6 -0.003258247 -0.001352828 -0.000339685 25 6 -0.002503967 -0.000877775 0.000419906 26 6 0.001797429 -0.001222972 -0.002729933 27 6 -0.001493936 -0.002108686 0.004497590 28 1 0.000117647 0.000328311 0.000967416 29 1 -0.000674970 0.000644037 -0.000584595 30 1 -0.001304919 0.000505480 0.000291437 31 1 -0.000286083 0.001740214 -0.000524037 32 1 0.000916826 0.000579467 -0.000147644 33 8 -0.006225669 -0.002809131 0.001135184 34 8 0.006118481 0.003338554 0.000611521 35 8 -0.002535941 -0.000297290 -0.001193258 36 1 0.002544643 0.000456723 0.002603248 37 8 0.000565035 0.001018062 0.000493881 38 1 0.000398071 -0.000922655 0.000063256 39 6 -0.000723050 0.001547744 -0.001297433 40 8 -0.001054658 -0.001493105 -0.000806538 41 8 0.000170068 0.000070028 -0.000109495 42 6 0.000606592 -0.001330418 0.000825718 43 1 0.000080249 0.000213105 -0.000041865 44 1 0.000245283 0.000265032 -0.000009337 45 1 -0.000415557 0.000589621 -0.000409542 46 6 -0.001006458 0.000310166 -0.000176619 47 6 0.000611662 -0.002314996 -0.001230036 48 6 0.000971722 -0.002534280 0.002749360 49 6 0.000620664 0.003793485 -0.007782148 50 6 0.001687991 0.000708945 0.002464246 51 1 0.000771868 -0.000170440 0.001620908 52 1 0.000020868 0.001089904 0.000543458 53 1 -0.000413353 0.000862156 0.002231209 54 1 0.000859756 -0.000647788 0.000914753 55 1 -0.001049983 0.000965174 0.000448152 56 8 -0.001915445 -0.000870254 0.004547321 57 8 0.001047721 0.000862982 0.001420244 58 1 0.000311280 -0.000179306 -0.001263685 59 8 -0.000949205 -0.000765813 -0.001919243 60 1 -0.000161537 0.001160359 0.000316558 61 8 0.000545730 -0.002425291 -0.001388596 62 1 -0.001097356 -0.000287743 0.001983422 63 6 -0.002351490 0.005071651 -0.009726951 64 8 0.000746454 -0.001460344 0.006769568 65 8 -0.001823341 -0.004417439 -0.000276937 66 6 -0.001289782 0.000735493 -0.002955059 67 1 0.000832998 -0.000190210 -0.000573039 68 1 0.001318495 0.000015833 -0.000612840 69 1 0.000624099 -0.000218041 0.000115823 70 19 0.004382629 -0.000561589 0.001444452 ------------------------------------------------------------------- Cartesian Forces: Max 0.009726951 RMS 0.002184076 Leave Link 716 at Wed Oct 22 22:51:13 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 0.018808878 RMS 0.002492373 Search for a local minimum. Step number 12 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24924D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -5.41D-03 DEPred=-7.86D-03 R= 6.88D-01 TightC=F SS= 1.41D+00 RLast= 6.55D-01 DXNew= 5.0454D-01 1.9645D+00 Trust test= 6.88D-01 RLast= 6.55D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00303 0.00324 0.00398 0.00432 Eigenvalues --- 0.00525 0.00656 0.00820 0.00838 0.00986 Eigenvalues --- 0.01099 0.01306 0.01424 0.01479 0.01480 Eigenvalues --- 0.01482 0.01560 0.01564 0.01579 0.01581 Eigenvalues --- 0.01600 0.01652 0.01661 0.01676 0.01708 Eigenvalues --- 0.01790 0.01875 0.01969 0.02160 0.02169 Eigenvalues --- 0.02215 0.02643 0.02766 0.02959 0.03072 Eigenvalues --- 0.03251 0.03472 0.03691 0.03777 0.04137 Eigenvalues --- 0.04437 0.04478 0.04572 0.04631 0.04719 Eigenvalues --- 0.04752 0.04820 0.04838 0.04991 0.05056 Eigenvalues --- 0.05154 0.05313 0.05524 0.05615 0.05704 Eigenvalues --- 0.05946 0.05980 0.06363 0.06380 0.06440 Eigenvalues --- 0.06587 0.06813 0.06956 0.07020 0.07160 Eigenvalues --- 0.07184 0.07437 0.07498 0.08037 0.08120 Eigenvalues --- 0.09214 0.09585 0.09877 0.10289 0.10335 Eigenvalues --- 0.10341 0.10671 0.10808 0.10827 0.10878 Eigenvalues --- 0.10991 0.11405 0.12187 0.12519 0.12853 Eigenvalues --- 0.13364 0.14888 0.15548 0.15805 0.15863 Eigenvalues --- 0.15950 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16008 0.16023 0.16100 0.16153 Eigenvalues --- 0.16159 0.16700 0.17331 0.18003 0.18476 Eigenvalues --- 0.18825 0.19281 0.19430 0.20219 0.20328 Eigenvalues --- 0.20517 0.21195 0.22522 0.23072 0.23628 Eigenvalues --- 0.24056 0.24223 0.24615 0.24776 0.24802 Eigenvalues --- 0.24958 0.24974 0.24997 0.24999 0.25293 Eigenvalues --- 0.25418 0.25491 0.25928 0.26131 0.26284 Eigenvalues --- 0.26618 0.26813 0.28021 0.28400 0.29032 Eigenvalues --- 0.29443 0.29978 0.30825 0.31424 0.31488 Eigenvalues --- 0.31520 0.31659 0.31732 0.31797 0.31859 Eigenvalues --- 0.31926 0.31973 0.31993 0.32082 0.32323 Eigenvalues --- 0.32826 0.33992 0.34008 0.34067 0.34102 Eigenvalues --- 0.34189 0.34214 0.34219 0.34337 0.34392 Eigenvalues --- 0.34402 0.37730 0.39243 0.39553 0.40521 Eigenvalues --- 0.41567 0.41941 0.42225 0.42467 0.42763 Eigenvalues --- 0.43727 0.43879 0.44054 0.44238 0.44452 Eigenvalues --- 0.44933 0.45218 0.45431 0.45656 0.46151 Eigenvalues --- 0.47073 0.48658 0.51058 0.52884 0.53296 Eigenvalues --- 0.54941 0.56024 0.57324 0.57476 0.57561 Eigenvalues --- 0.57726 0.57943 0.58122 0.75473 0.95834 Eigenvalues --- 0.96832 0.98477 1.50337 2.68156 RFO step: Lambda=-8.73995471D-03 EMin= 2.55336777D-03 Quartic linear search produced a step of -0.01009. Iteration 1 RMS(Cart)= 0.15052505 RMS(Int)= 0.00338884 Iteration 2 RMS(Cart)= 0.00735273 RMS(Int)= 0.00011751 Iteration 3 RMS(Cart)= 0.00002384 RMS(Int)= 0.00011683 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011683 ITry= 1 IFail=0 DXMaxC= 8.86D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51972 -0.00015 0.00002 -0.00200 -0.00200 2.51773 R2 2.60872 0.00312 -0.00004 0.00148 0.00144 2.61016 R3 2.86048 -0.00087 -0.00005 -0.00440 -0.00445 2.85603 R4 2.95934 -0.00409 -0.00006 -0.00481 -0.00486 2.95448 R5 2.06352 -0.00141 0.00005 -0.00962 -0.00957 2.05395 R6 2.73375 0.00158 0.00004 0.00035 0.00038 2.73413 R7 2.67119 0.00160 -0.00001 0.00913 0.00912 2.68031 R8 2.92807 -0.00054 0.00002 -0.00318 -0.00314 2.92493 R9 2.06816 -0.00076 0.00003 -0.00715 -0.00711 2.06104 R10 2.66488 0.00204 -0.00003 0.00891 0.00888 2.67376 R11 2.85684 -0.00041 -0.00003 0.00318 0.00314 2.85998 R12 2.06597 -0.00105 0.00004 -0.00781 -0.00778 2.05819 R13 2.68778 0.00134 -0.00001 0.00592 0.00591 2.69369 R14 2.05074 -0.00040 0.00001 -0.00335 -0.00334 2.04741 R15 2.71511 -0.00065 -0.00004 0.00081 0.00077 2.71588 R16 1.83670 0.00047 -0.00003 0.00579 0.00576 1.84246 R17 1.83191 0.00092 -0.00001 0.00427 0.00426 1.83616 R18 2.49830 0.00525 0.00010 0.01221 0.01231 2.51061 R19 2.31280 -0.00470 -0.00003 -0.00426 -0.00429 2.30850 R20 2.74268 -0.00004 -0.00008 0.00547 0.00539 2.74807 R21 2.05724 0.00023 0.00001 0.00038 0.00039 2.05763 R22 2.06225 -0.00058 0.00003 -0.00302 -0.00299 2.05926 R23 2.06513 -0.00005 -0.00001 0.00046 0.00045 2.06558 R24 2.88443 0.00038 0.00008 -0.00937 -0.00936 2.87507 R25 2.07770 -0.00077 0.00004 -0.00657 -0.00652 2.07117 R26 2.72806 -0.00433 -0.00001 -0.00404 -0.00398 2.72408 R27 2.89724 -0.00170 0.00005 -0.00341 -0.00336 2.89388 R28 2.89707 -0.00041 0.00011 -0.01044 -0.01040 2.88666 R29 2.07460 -0.00064 0.00001 -0.00488 -0.00487 2.06973 R30 2.70831 -0.00250 0.00000 0.00026 0.00031 2.70862 R31 2.64276 0.00475 0.00004 0.01514 0.01518 2.65794 R32 2.95144 -0.00023 0.00000 -0.00011 -0.00011 2.95133 R33 2.07710 -0.00096 0.00003 -0.00694 -0.00691 2.07020 R34 2.68238 -0.00106 -0.00004 0.00344 0.00340 2.68578 R35 2.92337 0.00126 -0.00002 -0.00061 -0.00060 2.92276 R36 2.07886 -0.00072 0.00003 -0.00711 -0.00708 2.07178 R37 2.67900 -0.00022 0.00001 0.00111 0.00112 2.68012 R38 2.06291 0.00011 0.00009 -0.01339 -0.01330 2.04961 R39 2.71693 -0.00013 0.00001 -0.00107 -0.00106 2.71587 R40 1.83189 0.00322 -0.00004 0.00937 0.00933 1.84122 R41 1.83106 0.00100 -0.00001 0.00426 0.00425 1.83531 R42 2.53762 -0.00121 0.00003 -0.00641 -0.00638 2.53124 R43 2.29409 -0.00015 0.00000 0.00058 0.00057 2.29467 R44 6.10282 0.00145 0.00050 0.09010 0.09060 6.19342 R45 2.74316 -0.00055 -0.00004 -0.00053 -0.00057 2.74260 R46 2.06340 -0.00007 0.00000 -0.00029 -0.00029 2.06311 R47 2.06517 0.00001 0.00001 -0.00072 -0.00071 2.06446 R48 2.05715 0.00003 0.00001 -0.00036 -0.00035 2.05680 R49 2.93663 -0.00570 -0.00004 -0.00321 -0.00336 2.93327 R50 2.07000 -0.00094 0.00004 -0.00754 -0.00750 2.06250 R51 2.69342 0.00069 -0.00003 0.00220 0.00222 2.69565 R52 2.90548 -0.00351 -0.00013 -0.00591 -0.00605 2.89943 R53 2.96703 0.00211 -0.00001 0.00168 0.00176 2.96879 R54 2.07302 -0.00102 0.00003 -0.00608 -0.00606 2.06696 R55 2.68341 0.00204 -0.00001 0.00729 0.00734 2.69075 R56 2.65373 0.00096 -0.00002 0.00415 0.00413 2.65787 R57 2.92725 -0.00028 -0.00004 -0.00053 -0.00053 2.92671 R58 2.06876 -0.00088 0.00003 -0.00726 -0.00723 2.06153 R59 2.68100 0.00159 -0.00002 0.00628 0.00626 2.68727 R60 2.93616 -0.00094 0.00003 -0.00271 -0.00280 2.93335 R61 2.06867 -0.00217 0.00001 -0.00834 -0.00833 2.06034 R62 2.67531 0.00236 -0.00002 0.00788 0.00786 2.68317 R63 2.06088 -0.00138 0.00005 -0.00902 -0.00897 2.05191 R64 1.83611 0.00123 -0.00002 0.00558 0.00556 1.84167 R65 1.83240 0.00116 -0.00002 0.00534 0.00532 1.83772 R66 1.83348 0.00136 -0.00001 0.00489 0.00488 1.83835 R67 2.48625 0.00276 0.00008 0.01193 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2.72363 0.00076 0.00031 -0.01557 -0.01525 2.70838 D106 2.87460 -0.00211 0.00018 -0.02253 -0.02238 2.85223 D107 -1.40247 0.00093 0.00021 -0.01144 -0.01130 -1.41377 D108 0.71750 -0.00037 0.00026 -0.02757 -0.02732 0.69018 D109 0.78545 -0.00224 0.00019 -0.01958 -0.01944 0.76601 D110 2.79156 0.00080 0.00022 -0.00850 -0.00836 2.78319 D111 -1.37166 -0.00050 0.00026 -0.02462 -0.02439 -1.39605 D112 -1.31316 -0.00029 -0.00005 -0.00090 -0.00102 -1.31418 D113 2.79006 0.00026 -0.00004 0.00091 0.00096 2.79103 D114 0.74429 0.00014 -0.00003 0.00653 0.00648 0.75077 D115 2.43393 -0.00477 -0.00066 0.03721 0.03688 2.47080 D116 -1.76733 -0.00343 -0.00075 0.05427 0.05324 -1.71409 D117 0.37391 -0.00128 -0.00054 0.03448 0.03389 0.40779 D118 3.05940 0.00369 0.00009 0.01270 0.01280 3.07220 D119 -0.12033 0.00235 0.00019 0.01283 0.01304 -0.10729 D120 -1.66317 -0.00523 0.00038 -0.00765 -0.00730 -1.67046 D121 -1.09788 0.00021 -0.00007 0.00940 0.00934 -1.08854 D122 1.00684 0.00019 -0.00007 0.00882 0.00875 1.01559 D123 3.10326 0.00013 -0.00008 0.00859 0.00850 3.11177 D124 -2.53608 0.00173 0.00038 -0.04577 -0.04548 -2.58157 D125 1.63224 -0.00067 0.00034 -0.04876 -0.04859 1.58365 D126 -0.47329 -0.00024 0.00034 -0.03810 -0.03779 -0.51108 D127 1.66000 0.00047 0.00013 -0.05704 -0.05683 1.60317 D128 -0.45486 -0.00193 0.00009 -0.06003 -0.05994 -0.51480 D129 -2.56039 -0.00150 0.00009 -0.04937 -0.04914 -2.60953 D130 -0.57162 0.00154 0.00044 -0.04011 -0.03975 -0.61137 D131 -2.68649 -0.00085 0.00041 -0.04309 -0.04286 -2.72935 D132 1.49117 -0.00042 0.00041 -0.03244 -0.03206 1.45911 D133 1.29619 0.00064 -0.00017 0.00867 0.00802 1.30421 D134 -0.79127 -0.00093 -0.00039 -0.00507 -0.00566 -0.79693 D135 -2.80737 -0.00426 -0.00036 -0.01552 -0.01614 -2.82351 D136 1.73580 0.00063 -0.00093 0.10626 0.10526 1.84106 D137 -1.37291 0.00256 -0.00067 0.13541 0.13469 -1.23822 D138 -2.52110 0.00026 -0.00086 0.11665 0.11573 -2.40537 D139 0.65338 0.00220 -0.00060 0.14579 0.14516 0.79854 D140 -0.45069 0.00265 -0.00085 0.12821 0.12747 -0.32322 D141 2.72379 0.00459 -0.00058 0.15736 0.15689 2.88068 D142 1.78516 0.00005 -0.00018 -0.01445 -0.01457 1.77059 D143 -0.25803 -0.00032 -0.00017 -0.01933 -0.01949 -0.27752 D144 -2.29288 -0.00059 -0.00011 -0.01886 -0.01900 -2.31188 D145 -0.23168 0.00009 -0.00013 -0.01805 -0.01806 -0.24973 D146 -2.27487 -0.00029 -0.00013 -0.02293 -0.02298 -2.29784 D147 1.97347 -0.00056 -0.00006 -0.02246 -0.02249 1.95098 D148 -2.31613 -0.00017 -0.00012 -0.02323 -0.02326 -2.33939 D149 1.92387 -0.00055 -0.00011 -0.02810 -0.02818 1.89569 D150 -0.11098 -0.00082 -0.00004 -0.02763 -0.02769 -0.13868 D151 -0.88506 0.00068 0.00022 0.02804 0.02820 -0.85686 D152 -2.97229 -0.00002 0.00030 0.01543 0.01580 -2.95649 D153 1.24192 0.00081 0.00028 0.02381 0.02411 1.26603 D154 -0.77439 0.00003 -0.00056 0.02517 0.02446 -0.74993 D155 1.40276 0.00066 -0.00056 0.02627 0.02574 1.42850 D156 -2.89281 0.00005 -0.00059 0.01931 0.01884 -2.87397 D157 0.97393 -0.00097 0.00009 -0.03467 -0.03467 0.93926 D158 3.04504 -0.00028 0.00009 -0.02817 -0.02815 3.01689 D159 -1.23165 -0.00038 0.00007 -0.03640 -0.03637 -1.26801 D160 3.05043 -0.00084 0.00004 -0.02972 -0.02974 3.02069 D161 -1.16165 -0.00014 0.00004 -0.02323 -0.02322 -1.18487 D162 0.84485 -0.00024 0.00001 -0.03146 -0.03144 0.81342 D163 -1.22824 -0.00097 -0.00002 -0.02924 -0.02928 -1.25752 D164 0.84286 -0.00028 -0.00003 -0.02275 -0.02276 0.82010 D165 2.84937 -0.00038 -0.00005 -0.03098 -0.03098 2.81839 D166 -0.75940 0.00025 -0.00058 0.01825 0.01780 -0.74161 D167 1.43000 0.00022 -0.00052 0.02307 0.02242 1.45242 D168 -2.83764 0.00016 -0.00052 0.02068 0.02017 -2.81748 D169 -2.65976 0.00420 0.00006 0.06213 0.06225 -2.59751 D170 -0.60530 0.00089 -0.00007 0.06965 0.06967 -0.53563 D171 1.48961 0.00060 -0.00016 0.06881 0.06853 1.55814 D172 1.58164 0.00276 0.00011 0.04219 0.04244 1.62408 D173 -2.64708 -0.00055 -0.00002 0.04972 0.04986 -2.59722 D174 -0.55217 -0.00084 -0.00010 0.04887 0.04872 -0.50345 D175 -0.46252 0.00371 0.00006 0.06699 0.06707 -0.39545 D176 1.59194 0.00040 -0.00007 0.07451 0.07449 1.66643 D177 -2.59633 0.00011 -0.00015 0.07367 0.07334 -2.52298 D178 1.17449 -0.00019 0.00002 0.02982 0.02958 1.20407 D179 -1.02344 0.00144 -0.00002 0.02314 0.02342 -1.00002 D180 -3.09926 0.00147 -0.00007 0.04134 0.04123 -3.05803 D181 -0.08949 0.00170 0.00043 0.02716 0.02756 -0.06193 D182 3.01845 -0.00029 0.00016 -0.00259 -0.00239 3.01606 D183 -0.94799 0.00082 0.00011 0.00407 0.00417 -0.94382 D184 1.20889 -0.00078 0.00012 -0.00986 -0.00973 1.19917 D185 -3.00141 -0.00028 0.00009 -0.00384 -0.00374 -3.00515 Item Value Threshold Converged? Maximum Force 0.018809 0.000450 NO RMS Force 0.002492 0.000300 NO Maximum Displacement 0.886407 0.001800 NO RMS Displacement 0.152133 0.001200 NO Predicted change in Energy=-6.061247D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:51:13 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 -4.255209 0.663507 1.034490 2 6 0 -3.102762 -1.372728 0.353825 3 6 0 -4.273391 -1.568501 -0.663848 4 6 0 -5.600682 -0.988294 -0.118542 5 6 0 -5.362620 0.437728 0.328976 6 1 0 -4.411514 -2.641640 -0.801052 7 1 0 -6.306334 -1.022326 -0.947480 8 1 0 -6.085399 1.224313 0.148098 9 1 0 -2.967342 -2.267184 0.956298 10 8 0 -3.348857 -0.335414 1.331966 11 8 0 -1.864751 -0.975671 -0.213112 12 8 0 -4.016985 -1.043715 -1.952560 13 1 0 -3.660703 -0.137704 -1.899537 14 8 0 -6.172813 -1.791794 0.910502 15 1 0 -5.676358 -1.647427 1.733183 16 6 0 -3.729606 1.955437 1.616583 17 8 0 -4.072922 2.311943 2.849507 18 8 0 -2.893476 2.602044 1.004120 19 6 0 -5.109379 1.611806 3.591333 20 1 0 -5.348128 2.265661 4.428633 21 1 0 -5.994560 1.453239 2.975878 22 1 0 -4.723607 0.659262 3.963645 23 6 0 -0.262047 -0.710817 -1.910906 24 6 0 1.039334 -1.106223 0.131260 25 6 0 0.973338 -2.568017 -0.307181 26 6 0 -0.451528 -2.929996 -0.834318 27 6 0 -1.251907 -1.690706 -1.298763 28 1 0 0.319185 -1.226563 -2.683844 29 1 0 1.178358 -3.166514 0.587186 30 1 0 -0.285052 -3.558413 -1.717121 31 1 0 -2.003519 -1.973449 -2.027812 32 1 0 0.369474 -0.995637 0.990699 33 8 0 0.624166 -0.197456 -0.896480 34 8 0 2.317290 -0.739621 0.590318 35 8 0 1.933278 -2.840634 -1.319188 36 1 0 2.781640 -3.027534 -0.877973 37 8 0 -1.243509 -3.600460 0.132483 38 1 0 -0.936578 -4.518792 0.207997 39 6 0 -0.886630 0.543485 -2.528746 40 8 0 0.065109 1.299426 -3.091719 41 8 0 -2.060569 0.851440 -2.489763 42 6 0 -0.396051 2.481188 -3.796770 43 1 0 -1.032566 2.186356 -4.633339 44 1 0 -0.961916 3.132613 -3.126753 45 1 0 0.505232 2.976328 -4.153365 46 6 0 3.994712 0.971755 0.577816 47 6 0 6.203867 0.269562 0.161522 48 6 0 5.656230 -0.432208 -1.132969 49 6 0 4.280681 -1.095833 -0.875889 50 6 0 3.258098 -0.090799 -0.281114 51 1 0 4.261891 1.826040 -0.046707 52 1 0 6.334143 -1.234671 -1.427220 53 1 0 3.907434 -1.446475 -1.838418 54 1 0 2.730630 0.406035 -1.089784 55 1 0 6.966512 -0.337600 0.657605 56 8 0 5.178777 0.408840 1.139907 57 8 0 6.692146 1.555394 -0.132439 58 1 0 7.206543 1.502113 -0.958480 59 8 0 5.619783 0.461298 -2.238644 60 1 0 5.281303 1.323350 -1.941968 61 8 0 4.405606 -2.265396 -0.080558 62 1 0 4.664551 -1.997998 0.818228 63 6 0 3.010978 1.560427 1.597547 64 8 0 3.005370 1.279740 2.889416 65 8 0 2.134476 2.294246 1.150378 66 6 0 3.873796 0.320357 3.543877 67 1 0 3.791083 -0.646093 3.048277 68 1 0 4.902769 0.674478 3.542311 69 1 0 3.493448 0.252478 4.562808 70 19 0 -0.372879 2.104932 0.306635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1475531 0.0542380 0.0503282 Leave Link 202 at Wed Oct 22 22:51:13 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 5901.8245604796 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 Wed Oct 22 22:51:13 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= 9.74D-04 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= 652 652 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:51:15 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 Wed Oct 22 22:51:15 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_input0081-185347/Gau-62841.chk" B after Tr= 0.010376 -0.010824 0.024270 Rot= 0.999994 -0.003310 -0.000644 0.000865 Ang= -0.40 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= -2771.79029748638 Leave Link 401 at Wed Oct 22 22:51:26 2014, MaxMem= 1048576000 cpu: 93.2 (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= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.88364104822 DIIS: error= 4.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.88364104822 IErMin= 1 ErrMin= 4.00D-03 ErrMax= 4.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-02 BMatP= 4.04D-02 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.906 Goal= None Shift= 0.000 GapD= 0.906 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.14D-04 MaxDP=3.92D-02 OVMax= 4.07D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.14D-04 CP: 9.99D-01 E= -2771.95832823325 Delta-E= -0.074687185021 Rises=F Damp=F DIIS: error= 6.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.95832823325 IErMin= 2 ErrMin= 6.01D-04 ErrMax= 6.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 4.04D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.01D-03 Coeff-Com: -0.384D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.382D-01 0.104D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=5.95D-03 DE=-7.47D-02 OVMax= 1.03D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.04D-04 CP: 9.98D-01 1.06D+00 E= -2771.95786689502 Delta-E= 0.000461338226 Rises=F Damp=F DIIS: error= 8.57D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.95832823325 IErMin= 2 ErrMin= 6.01D-04 ErrMax= 8.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-03 BMatP= 1.17D-03 IDIUse=3 WtCom= 2.55D-01 WtEn= 7.45D-01 Coeff-Com: -0.476D-01 0.645D+00 0.402D+00 Coeff-En: 0.000D+00 0.586D+00 0.414D+00 Coeff: -0.121D-01 0.601D+00 0.411D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.94D-05 MaxDP=5.39D-03 DE= 4.61D-04 OVMax= 1.10D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.12D-05 CP: 9.98D-01 1.08D+00 4.11D-01 E= -2771.95960650493 Delta-E= -0.001739609908 Rises=F Damp=F DIIS: error= 3.37D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.95960650493 IErMin= 4 ErrMin= 3.37D-04 ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-04 BMatP= 1.17D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.37D-03 Coeff-Com: -0.193D-01 0.211D+00 0.236D+00 0.572D+00 Coeff-En: 0.000D+00 0.000D+00 0.498D-02 0.995D+00 Coeff: -0.192D-01 0.210D+00 0.236D+00 0.574D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=1.82D-03 DE=-1.74D-03 OVMax= 3.50D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 9.98D-01 1.08D+00 4.96D-01 6.77D-01 E= -2771.95970020641 Delta-E= -0.000093701483 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.95970020641 IErMin= 5 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-05 BMatP= 1.46D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.676D-02 0.608D-01 0.108D+00 0.387D+00 0.450D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.124D+00 0.876D+00 Coeff: -0.676D-02 0.607D-01 0.108D+00 0.387D+00 0.451D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.80D-06 MaxDP=6.89D-04 DE=-9.37D-05 OVMax= 1.04D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.70D-06 CP: 9.98D-01 1.08D+00 4.99D-01 7.56D-01 6.01D-01 E= -2771.95972007670 Delta-E= -0.000019870287 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.95972007670 IErMin= 6 ErrMin= 1.59D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-07 BMatP= 2.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.737D-03 0.754D-03 0.203D-01 0.108D+00 0.203D+00 0.669D+00 Coeff: -0.737D-03 0.754D-03 0.203D-01 0.108D+00 0.203D+00 0.669D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=1.28D-04 DE=-1.99D-05 OVMax= 2.32D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.27D-06 CP: 9.98D-01 1.08D+00 5.03D-01 7.76D-01 6.38D-01 CP: 7.20D-01 E= -2771.95972069937 Delta-E= -0.000000622675 Rises=F Damp=F DIIS: error= 8.59D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.95972069937 IErMin= 7 ErrMin= 8.59D-06 ErrMax= 8.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 9.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.400D-03-0.741D-02-0.157D-02 0.150D-01 0.628D-01 0.385D+00 Coeff-Com: 0.546D+00 Coeff: 0.400D-03-0.741D-02-0.157D-02 0.150D-01 0.628D-01 0.385D+00 Coeff: 0.546D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=7.30D-07 MaxDP=6.17D-05 DE=-6.23D-07 OVMax= 9.07D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.44D-07 CP: 9.98D-01 1.08D+00 5.03D-01 7.77D-01 6.50D-01 CP: 7.93D-01 6.16D-01 E= -2771.95972085570 Delta-E= -0.000000156326 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.95972085570 IErMin= 8 ErrMin= 2.84D-06 ErrMax= 2.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 1.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-03-0.452D-02-0.254D-02 0.511D-03 0.216D-01 0.177D+00 Coeff-Com: 0.325D+00 0.482D+00 Coeff: 0.296D-03-0.452D-02-0.254D-02 0.511D-03 0.216D-01 0.177D+00 Coeff: 0.325D+00 0.482D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=2.05D-05 DE=-1.56D-07 OVMax= 3.80D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.86D-07 CP: 9.98D-01 1.08D+00 5.03D-01 7.77D-01 6.52D-01 CP: 8.09D-01 6.61D-01 6.80D-01 E= -2771.95972087088 Delta-E= -0.000000015181 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.95972087088 IErMin= 9 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 2.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.955D-04-0.119D-02-0.122D-02-0.284D-02 0.212D-03 0.288D-01 Coeff-Com: 0.883D-01 0.298D+00 0.590D+00 Coeff: 0.955D-04-0.119D-02-0.122D-02-0.284D-02 0.212D-03 0.288D-01 Coeff: 0.883D-01 0.298D+00 0.590D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=9.38D-08 MaxDP=8.41D-06 DE=-1.52D-08 OVMax= 1.24D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.91D-08 CP: 9.98D-01 1.08D+00 5.03D-01 7.77D-01 6.53D-01 CP: 8.11D-01 6.79D-01 7.51D-01 7.53D-01 E= -2771.95972087335 Delta-E= -0.000000002467 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.95972087335 IErMin=10 ErrMin= 3.33D-07 ErrMax= 3.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-10 BMatP= 3.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-04-0.600D-04-0.340D-03-0.162D-02-0.259D-02-0.644D-02 Coeff-Com: 0.812D-02 0.106D+00 0.338D+00 0.559D+00 Coeff: 0.144D-04-0.600D-04-0.340D-03-0.162D-02-0.259D-02-0.644D-02 Coeff: 0.812D-02 0.106D+00 0.338D+00 0.559D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.56D-08 MaxDP=2.19D-06 DE=-2.47D-09 OVMax= 3.05D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.20D-08 CP: 9.98D-01 1.08D+00 5.03D-01 7.77D-01 6.53D-01 CP: 8.11D-01 6.82D-01 7.79D-01 8.04D-01 6.82D-01 E= -2771.95972087361 Delta-E= -0.000000000267 Rises=F Damp=F DIIS: error= 9.31D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.95972087361 IErMin=11 ErrMin= 9.31D-08 ErrMax= 9.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-11 BMatP= 4.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-05 0.118D-03-0.417D-04-0.568D-03-0.150D-02-0.727D-02 Coeff-Com: -0.651D-02 0.223D-01 0.116D+00 0.313D+00 0.564D+00 Coeff: -0.385D-05 0.118D-03-0.417D-04-0.568D-03-0.150D-02-0.727D-02 Coeff: -0.651D-02 0.223D-01 0.116D+00 0.313D+00 0.564D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=9.03D-07 DE=-2.67D-10 OVMax= 2.21D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.38D-09 CP: 9.98D-01 1.08D+00 5.03D-01 7.77D-01 6.53D-01 CP: 8.11D-01 6.83D-01 7.83D-01 8.21D-01 7.32D-01 CP: 6.76D-01 E= -2771.95972087362 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.40D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.95972087362 IErMin=12 ErrMin= 4.40D-08 ErrMax= 4.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-12 BMatP= 4.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-05 0.700D-04 0.850D-05-0.160D-03-0.565D-03-0.326D-02 Coeff-Com: -0.428D-02 0.139D-02 0.294D-01 0.114D+00 0.305D+00 0.558D+00 Coeff: -0.345D-05 0.700D-04 0.850D-05-0.160D-03-0.565D-03-0.326D-02 Coeff: -0.428D-02 0.139D-02 0.294D-01 0.114D+00 0.305D+00 0.558D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.33D-09 MaxDP=5.20D-07 DE=-5.46D-12 OVMax= 1.17D-06 SCF Done: E(RB3LYP) = -2771.95972087 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0072 KE= 2.752172668017D+03 PE=-1.828358979869D+04 EE= 6.857632849317D+03 Leave Link 502 at Wed Oct 22 22:54:43 2014, MaxMem= 1048576000 cpu: 1567.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 22:54:44 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 Wed Oct 22 22:54:44 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 Wed Oct 22 22:55:34 2014, MaxMem= 1048576000 cpu: 406.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.19063155D-01 4.17337318D-01 7.79349379D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003822483 0.000004410 0.000644916 2 6 -0.002413003 0.001405412 0.001838903 3 6 0.000419910 0.003313510 -0.000419962 4 6 0.002196090 0.001104241 -0.000264009 5 6 -0.002795728 -0.001371646 0.002819676 6 1 0.000036521 -0.001827957 -0.000497314 7 1 -0.001505498 -0.000266450 -0.000674002 8 1 -0.000419992 0.000547177 -0.001070114 9 1 0.000654296 -0.001662417 0.000043464 10 8 0.000497509 -0.002620348 -0.002682874 11 8 0.002542895 0.001980108 -0.000855951 12 8 -0.000951123 -0.000378024 0.001111499 13 1 0.001302694 -0.002391871 0.000735314 14 8 0.000186066 -0.000587489 0.001157543 15 1 -0.000317898 0.000544358 -0.001530345 16 6 0.002543872 -0.003537150 -0.000327960 17 8 -0.004723672 0.002685613 -0.000560942 18 8 0.000946073 0.000353649 0.002424602 19 6 0.002753943 0.000542530 -0.001218538 20 1 0.000578686 0.000527211 0.000010084 21 1 -0.000250946 -0.000041994 -0.000572491 22 1 0.000376999 -0.000125704 -0.000651103 23 6 0.002359360 -0.000475768 0.001216163 24 6 -0.003287397 -0.002538348 -0.002262445 25 6 0.001697070 -0.001658398 -0.003156542 26 6 0.002755905 0.000030430 0.000240814 27 6 -0.001695259 -0.000030036 0.005777262 28 1 0.001726319 -0.000109376 -0.000457902 29 1 -0.001392667 -0.001553967 0.001392854 30 1 0.000237742 -0.000780621 -0.001389659 31 1 -0.003619967 -0.001301937 -0.003183386 32 1 0.000431208 0.002470589 0.001651964 33 8 0.001782691 0.001200008 0.003571507 34 8 0.002451791 0.005987334 0.000227183 35 8 -0.008044829 -0.002803524 -0.002068342 36 1 0.001642233 0.001490479 0.002232153 37 8 0.000047296 -0.000527966 0.000537964 38 1 0.000010868 0.001290088 -0.000431153 39 6 -0.001000634 -0.001523754 -0.000762020 40 8 -0.001118191 0.001100542 -0.001712600 41 8 0.001616038 0.002962190 -0.001891157 42 6 0.000120699 -0.000341065 -0.000012805 43 1 -0.000126940 0.000091665 0.000051937 44 1 -0.000084046 0.000265069 0.000125385 45 1 0.000405362 -0.000241235 0.000068759 46 6 -0.000750167 -0.002537454 0.002352369 47 6 -0.001263605 0.000239794 -0.001674498 48 6 -0.000832466 -0.000714457 0.002656194 49 6 0.002580393 0.005152076 -0.003932291 50 6 -0.000821971 -0.000559323 0.002590716 51 1 0.001796892 0.001710954 -0.001231256 52 1 0.001940352 -0.000420717 -0.000560709 53 1 0.000387349 0.000598555 -0.000314662 54 1 -0.002180582 0.001419313 -0.001096694 55 1 0.000077169 -0.001007255 0.000610176 56 8 0.000222442 0.000815749 -0.002069141 57 8 0.001057112 0.000291283 0.000958074 58 1 -0.001277533 -0.000124204 0.001032041 59 8 -0.001939271 -0.000347174 -0.000803967 60 1 0.000809042 -0.001566773 0.000103386 61 8 0.004262636 -0.001528803 0.001530579 62 1 -0.002242080 -0.000794386 -0.000636934 63 6 -0.005760545 -0.001938454 -0.001823659 64 8 0.001310728 0.001364146 0.001114304 65 8 0.002472324 -0.001966272 0.000449274 66 6 -0.000833405 0.001051544 -0.000913852 67 1 0.000756482 -0.000997054 0.000197285 68 1 0.000290700 -0.000372196 -0.000055859 69 1 -0.000817244 0.000778641 -0.000242676 70 19 -0.001639582 0.000252902 0.002535473 ------------------------------------------------------------------- Cartesian Forces: Max 0.008044829 RMS 0.001836085 Leave Link 716 at Wed Oct 22 22:55:35 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010834493 RMS 0.001959685 Search for a local minimum. Step number 13 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19597D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -5.01D-03 DEPred=-6.06D-03 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 6.17D-01 DXNew= 8.4853D-01 1.8512D+00 Trust test= 8.27D-01 RLast= 6.17D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00301 0.00322 0.00425 0.00466 Eigenvalues --- 0.00527 0.00611 0.00828 0.00852 0.01084 Eigenvalues --- 0.01116 0.01330 0.01423 0.01476 0.01481 Eigenvalues --- 0.01515 0.01558 0.01572 0.01579 0.01582 Eigenvalues --- 0.01614 0.01650 0.01654 0.01676 0.01721 Eigenvalues --- 0.01790 0.01923 0.02012 0.02128 0.02172 Eigenvalues --- 0.02215 0.02636 0.02778 0.02952 0.03067 Eigenvalues --- 0.03264 0.03490 0.03673 0.03788 0.04113 Eigenvalues --- 0.04454 0.04535 0.04556 0.04602 0.04675 Eigenvalues --- 0.04758 0.04839 0.04851 0.05027 0.05066 Eigenvalues --- 0.05135 0.05308 0.05486 0.05581 0.05711 Eigenvalues --- 0.05924 0.06003 0.06366 0.06400 0.06466 Eigenvalues --- 0.06637 0.06838 0.06989 0.07059 0.07194 Eigenvalues --- 0.07319 0.07466 0.07538 0.08089 0.08115 Eigenvalues --- 0.09498 0.09577 0.09814 0.10243 0.10331 Eigenvalues --- 0.10357 0.10634 0.10763 0.10840 0.10921 Eigenvalues --- 0.11069 0.11445 0.12202 0.12645 0.12867 Eigenvalues --- 0.13584 0.14838 0.15274 0.15633 0.15863 Eigenvalues --- 0.15931 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16016 0.16031 0.16073 0.16158 Eigenvalues --- 0.16464 0.16755 0.17380 0.17988 0.18370 Eigenvalues --- 0.18732 0.19315 0.19401 0.20175 0.20351 Eigenvalues --- 0.20869 0.21189 0.21954 0.22752 0.23668 Eigenvalues --- 0.23920 0.24464 0.24675 0.24770 0.24933 Eigenvalues --- 0.24967 0.24987 0.24997 0.25186 0.25342 Eigenvalues --- 0.25428 0.25880 0.26038 0.26130 0.26372 Eigenvalues --- 0.26726 0.27338 0.27888 0.28392 0.29045 Eigenvalues --- 0.29394 0.30779 0.31041 0.31345 0.31469 Eigenvalues --- 0.31500 0.31568 0.31721 0.31788 0.31867 Eigenvalues --- 0.31938 0.31968 0.31995 0.32077 0.32142 Eigenvalues --- 0.32832 0.34003 0.34031 0.34076 0.34101 Eigenvalues --- 0.34200 0.34214 0.34219 0.34337 0.34392 Eigenvalues --- 0.34402 0.37780 0.39046 0.39267 0.40373 Eigenvalues --- 0.41507 0.41730 0.42186 0.42414 0.42748 Eigenvalues --- 0.43515 0.43746 0.43967 0.44303 0.44433 Eigenvalues --- 0.44624 0.45150 0.45431 0.45562 0.45679 Eigenvalues --- 0.47002 0.47879 0.51369 0.52851 0.53069 Eigenvalues --- 0.54994 0.56043 0.57396 0.57553 0.57627 Eigenvalues --- 0.57740 0.57945 0.58125 0.73747 0.95783 Eigenvalues --- 0.96878 0.98421 1.65092 2.59614 RFO step: Lambda=-7.25224100D-03 EMin= 2.61820729D-03 Quartic linear search produced a step of 0.02677. Iteration 1 RMS(Cart)= 0.10625779 RMS(Int)= 0.00308203 Iteration 2 RMS(Cart)= 0.00614713 RMS(Int)= 0.00021129 Iteration 3 RMS(Cart)= 0.00001858 RMS(Int)= 0.00021114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021114 ITry= 1 IFail=0 DXMaxC= 4.77D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51773 0.00269 -0.00005 0.00261 0.00255 2.52027 R2 2.61016 -0.00223 0.00004 0.00682 0.00684 2.61699 R3 2.85603 0.00076 -0.00012 0.00434 0.00423 2.86026 R4 2.95448 -0.00162 -0.00013 -0.00248 -0.00261 2.95187 R5 2.05395 0.00147 -0.00026 -0.00085 -0.00110 2.05285 R6 2.73413 -0.00447 0.00001 -0.00450 -0.00452 2.72960 R7 2.68031 -0.00139 0.00024 0.00510 0.00535 2.68566 R8 2.92493 -0.00031 -0.00008 -0.00515 -0.00519 2.91974 R9 2.06104 0.00186 -0.00019 0.00269 0.00250 2.06354 R10 2.67376 -0.00264 0.00024 -0.00125 -0.00101 2.67275 R11 2.85998 0.00054 0.00008 -0.00211 -0.00202 2.85796 R12 2.05819 0.00150 -0.00021 0.00132 0.00111 2.05930 R13 2.69369 -0.00020 0.00016 0.00034 0.00050 2.69419 R14 2.04741 0.00086 -0.00009 0.00129 0.00120 2.04860 R15 2.71588 -0.00369 0.00002 0.00026 0.00028 2.71616 R16 1.84246 -0.00171 0.00015 -0.00019 -0.00004 1.84243 R17 1.83616 -0.00138 0.00011 -0.00139 -0.00128 1.83488 R18 2.51061 -0.00150 0.00033 -0.00417 -0.00384 2.50676 R19 2.30850 -0.00038 -0.00011 -0.00234 -0.00245 2.30605 R20 2.74807 -0.00414 0.00014 -0.00530 -0.00516 2.74291 R21 2.05763 0.00019 0.00001 0.00043 0.00044 2.05808 R22 2.05926 0.00054 -0.00008 -0.00075 -0.00083 2.05843 R23 2.06558 0.00002 0.00001 -0.00003 -0.00001 2.06557 R24 2.87507 0.00280 -0.00025 0.00822 0.00795 2.88302 R25 2.07117 0.00129 -0.00017 0.00096 0.00079 2.07196 R26 2.72408 -0.00144 -0.00011 -0.00058 -0.00075 2.72332 R27 2.89388 0.00349 -0.00009 0.00425 0.00416 2.89804 R28 2.88666 0.00549 -0.00028 0.01249 0.01224 2.89890 R29 2.06973 0.00128 -0.00013 0.00172 0.00159 2.07132 R30 2.70862 -0.00393 0.00001 -0.00803 -0.00805 2.70057 R31 2.65794 0.00224 0.00041 0.01358 0.01399 2.67193 R32 2.95133 -0.00304 0.00000 -0.01137 -0.01132 2.94001 R33 2.07020 0.00173 -0.00018 0.00227 0.00209 2.07228 R34 2.68578 -0.00419 0.00009 -0.00849 -0.00840 2.67738 R35 2.92276 -0.00075 -0.00002 -0.00041 -0.00040 2.92236 R36 2.07178 0.00160 -0.00019 0.00229 0.00210 2.07388 R37 2.68012 -0.00032 0.00003 -0.00164 -0.00160 2.67852 R38 2.04961 0.00499 -0.00036 0.00870 0.00835 2.05796 R39 2.71587 -0.00014 -0.00003 0.00566 0.00563 2.72150 R40 1.84122 0.00216 0.00025 0.00676 0.00701 1.84823 R41 1.83531 -0.00125 0.00011 -0.00110 -0.00099 1.83433 R42 2.53124 0.00056 -0.00017 -0.00175 -0.00192 2.52932 R43 2.29467 -0.00087 0.00002 -0.00012 -0.00011 2.29456 R44 6.19342 0.00206 0.00243 0.03157 0.03400 6.22741 R45 2.74260 -0.00040 -0.00002 0.00081 0.00079 2.74339 R46 2.06311 0.00001 -0.00001 -0.00019 -0.00020 2.06292 R47 2.06446 0.00028 -0.00002 0.00007 0.00005 2.06451 R48 2.05680 0.00021 -0.00001 0.00031 0.00030 2.05710 R49 2.93327 -0.00400 -0.00009 -0.01197 -0.01220 2.92107 R50 2.06250 0.00248 -0.00020 0.00367 0.00347 2.06597 R51 2.69565 -0.00106 0.00006 -0.00066 -0.00057 2.69508 R52 2.89943 0.00003 -0.00016 -0.00833 -0.00849 2.89094 R53 2.96879 0.00019 0.00005 0.00272 0.00290 2.97170 R54 2.06696 0.00089 -0.00016 -0.00048 -0.00064 2.06632 R55 2.69075 -0.00108 0.00020 -0.00263 -0.00234 2.68841 R56 2.65787 -0.00034 0.00011 0.00014 0.00025 2.65812 R57 2.92671 -0.00184 -0.00001 -0.00489 -0.00488 2.92184 R58 2.06153 0.00167 -0.00019 0.00208 0.00189 2.06342 R59 2.68727 -0.00063 0.00017 0.00079 0.00096 2.68822 R60 2.93335 0.00313 -0.00007 0.01034 0.01012 2.94347 R61 2.06034 -0.00005 -0.00022 -0.00415 -0.00437 2.05597 R62 2.68317 0.00260 0.00021 0.00772 0.00793 2.69110 R63 2.05191 0.00252 -0.00024 0.00232 0.00208 2.05399 R64 1.84167 -0.00155 0.00015 -0.00123 -0.00108 1.84059 R65 1.83772 -0.00164 0.00014 -0.00120 -0.00106 1.83667 R66 1.83835 -0.00140 0.00013 -0.00081 -0.00068 1.83768 R67 2.49826 -0.00028 0.00032 -0.00675 -0.00643 2.49183 R68 2.31960 -0.00311 -0.00005 -0.00309 -0.00314 2.31646 R69 2.74036 -0.00112 0.00007 -0.00262 -0.00255 2.73782 R70 2.05840 0.00074 -0.00009 0.00154 0.00146 2.05986 R71 2.05641 0.00015 0.00003 0.00146 0.00149 2.05790 R72 2.05927 0.00001 -0.00001 -0.00073 -0.00074 2.05853 A1 2.13756 -0.00033 -0.00028 -0.00879 -0.00917 2.12839 A2 2.26253 -0.00012 -0.00023 -0.01884 -0.01916 2.24337 A3 1.88290 0.00044 0.00053 0.02809 0.02852 1.91142 A4 1.92948 -0.00112 0.00034 0.00528 0.00551 1.93500 A5 1.98502 0.00344 -0.00005 -0.00139 -0.00152 1.98350 A6 2.01354 0.00094 -0.00064 -0.01645 -0.01706 1.99648 A7 1.80952 0.00038 0.00025 0.01154 0.01179 1.82131 A8 1.92110 0.00224 0.00005 -0.00434 -0.00436 1.91675 A9 1.79055 -0.00607 0.00013 0.00809 0.00821 1.79876 A10 1.94530 -0.00131 -0.00004 0.00042 0.00036 1.94567 A11 1.87540 0.00047 0.00001 0.00200 0.00200 1.87740 A12 1.99406 -0.00027 -0.00015 -0.00595 -0.00607 1.98798 A13 1.88027 0.00111 -0.00001 -0.00236 -0.00237 1.87790 A14 1.91480 0.00092 0.00011 0.00545 0.00557 1.92037 A15 1.84763 -0.00081 0.00009 0.00044 0.00053 1.84816 A16 1.89916 -0.00155 0.00011 0.00184 0.00191 1.90107 A17 1.85015 0.00042 0.00026 0.00778 0.00804 1.85819 A18 1.96841 0.00072 -0.00025 -0.00813 -0.00840 1.96002 A19 1.93522 0.00022 -0.00002 0.00298 0.00292 1.93813 A20 1.96145 0.00063 -0.00011 -0.00470 -0.00481 1.95664 A21 1.84604 -0.00039 0.00002 0.00109 0.00114 1.84718 A22 2.03421 0.00032 0.00003 0.00193 0.00190 2.03610 A23 2.11750 0.00021 0.00009 0.00296 0.00295 2.12045 A24 2.12913 -0.00047 -0.00010 -0.00328 -0.00349 2.12564 A25 2.07661 -0.00188 0.00007 -0.00206 -0.00207 2.07453 A26 2.13515 0.01083 -0.00039 -0.02709 -0.02748 2.10767 A27 1.94051 -0.00139 0.00025 -0.00392 -0.00367 1.93684 A28 1.89906 -0.00163 0.00019 -0.00724 -0.00705 1.89201 A29 2.09086 0.00116 0.00025 0.01911 0.01758 2.10845 A30 2.09139 0.00186 -0.00030 0.00580 0.00372 2.09511 A31 2.09452 -0.00283 -0.00001 -0.01315 -0.01495 2.07957 A32 2.12749 -0.00201 0.00063 0.00494 0.00558 2.13307 A33 1.83323 -0.00080 0.00001 -0.00602 -0.00601 1.82722 A34 1.94003 -0.00020 0.00021 0.00210 0.00230 1.94233 A35 1.91960 -0.00074 0.00027 -0.00172 -0.00146 1.91814 A36 1.92152 0.00070 -0.00005 0.00504 0.00500 1.92652 A37 1.91640 0.00077 -0.00031 -0.00022 -0.00053 1.91587 A38 1.93078 0.00024 -0.00013 0.00054 0.00040 1.93118 A39 1.90255 0.00158 0.00001 0.01078 0.01074 1.91329 A40 1.92432 -0.00214 -0.00026 -0.01254 -0.01309 1.91123 A41 2.00921 0.00227 0.00005 0.00739 0.00745 2.01666 A42 1.91541 0.00047 0.00020 -0.00339 -0.00309 1.91232 A43 1.89356 -0.00171 0.00021 0.00505 0.00507 1.89863 A44 1.81622 -0.00062 -0.00020 -0.00843 -0.00843 1.80779 A45 1.87069 -0.00131 0.00003 0.00611 0.00625 1.87694 A46 1.96970 0.00149 -0.00001 0.00421 0.00386 1.97356 A47 1.96314 0.01016 -0.00075 0.00909 0.00835 1.97149 A48 1.89809 0.00052 -0.00008 -0.01484 -0.01490 1.88319 A49 1.84759 -0.00347 0.00020 -0.01039 -0.01025 1.83734 A50 1.90916 -0.00779 0.00062 0.00388 0.00459 1.91374 A51 1.93702 -0.00080 0.00035 0.00883 0.00915 1.94616 A52 1.85500 -0.00047 -0.00028 -0.00230 -0.00253 1.85247 A53 1.93772 0.00348 -0.00054 0.00269 0.00215 1.93987 A54 1.89618 0.00010 0.00008 -0.00542 -0.00527 1.89092 A55 1.90860 -0.00289 0.00064 -0.00925 -0.00867 1.89993 A56 1.92850 0.00063 -0.00025 0.00567 0.00537 1.93387 A57 1.96900 -0.00126 0.00004 -0.00524 -0.00539 1.96361 A58 1.84014 0.00091 0.00033 0.00594 0.00627 1.84641 A59 1.97029 -0.00035 -0.00028 -0.00535 -0.00553 1.96476 A60 1.87136 0.00013 -0.00016 0.00157 0.00149 1.87285 A61 1.86975 0.00066 0.00012 -0.00018 -0.00007 1.86967 A62 1.94199 -0.00008 -0.00005 0.00374 0.00367 1.94566 A63 1.83479 -0.00511 -0.00002 0.00014 0.00011 1.83490 A64 1.97412 -0.00024 0.00044 0.00084 0.00128 1.97540 A65 1.91980 0.00292 -0.00022 -0.00022 -0.00048 1.91932 A66 1.87570 0.00251 0.00014 -0.00759 -0.00761 1.86809 A67 1.92657 0.00085 -0.00049 0.00393 0.00354 1.93011 A68 1.93005 -0.00108 0.00013 0.00274 0.00295 1.93300 A69 2.04526 0.00021 0.00050 -0.00441 -0.00465 2.04061 A70 2.11128 0.00682 0.00026 0.03250 0.03277 2.14405 A71 1.87805 -0.00274 -0.00021 -0.02265 -0.02286 1.85519 A72 1.90025 -0.00098 0.00007 -0.00417 -0.00410 1.89615 A73 1.91986 -0.00143 -0.00012 -0.00275 -0.00288 1.91698 A74 2.20071 0.00506 -0.00006 0.01169 0.01158 2.21230 A75 1.54805 -0.00082 -0.00058 -0.04214 -0.04258 1.50547 A76 2.16191 -0.00362 0.00018 -0.00938 -0.00922 2.15269 A77 1.55415 0.00304 0.00022 0.02489 0.02505 1.57920 A78 1.57374 -0.00169 0.00034 0.00576 0.00644 1.58018 A79 2.02410 0.00160 -0.00013 0.00276 0.00263 2.02673 A80 1.91517 0.00025 0.00000 0.00024 0.00024 1.91541 A81 1.93070 0.00022 -0.00005 -0.00047 -0.00052 1.93018 A82 1.84052 -0.00073 0.00029 0.00071 0.00100 1.84152 A83 1.90604 -0.00005 0.00001 0.00083 0.00084 1.90688 A84 1.93327 0.00018 -0.00012 -0.00070 -0.00082 1.93245 A85 1.93755 0.00012 -0.00013 -0.00063 -0.00075 1.93680 A86 1.91276 0.00102 0.00031 0.00833 0.00865 1.92141 A87 1.91965 0.00068 -0.00023 -0.00400 -0.00472 1.91493 A88 1.90302 -0.00469 -0.00032 -0.01994 -0.01992 1.88310 A89 1.90832 -0.00107 0.00020 0.00438 0.00468 1.91300 A90 1.81002 0.00056 0.00013 -0.00100 -0.00097 1.80905 A91 2.00613 0.00346 -0.00005 0.01279 0.01282 2.01896 A92 1.94852 -0.00083 0.00028 0.00250 0.00289 1.95141 A93 1.93790 0.00019 0.00016 0.00206 0.00207 1.93997 A94 1.93604 0.00212 -0.00025 0.00684 0.00656 1.94260 A95 1.81793 0.00033 -0.00014 -0.00232 -0.00246 1.81547 A96 1.93930 -0.00022 -0.00019 -0.00577 -0.00600 1.93330 A97 1.87981 -0.00177 0.00016 -0.00419 -0.00396 1.87585 A98 1.94361 -0.00090 0.00030 0.00335 0.00353 1.94714 A99 1.91157 -0.00037 -0.00001 -0.00285 -0.00276 1.90881 A100 1.94866 0.00200 -0.00020 0.00655 0.00632 1.95498 A101 1.85616 0.00110 -0.00003 0.00431 0.00433 1.86048 A102 1.95577 -0.00136 -0.00015 -0.01256 -0.01267 1.94310 A103 1.84252 -0.00048 0.00009 0.00107 0.00113 1.84366 A104 1.95117 0.00004 0.00013 0.00749 0.00708 1.95825 A105 1.87058 0.00020 0.00044 0.00538 0.00589 1.87647 A106 1.94743 -0.00172 0.00007 -0.01037 -0.01007 1.93736 A107 1.89755 0.00029 -0.00014 0.00175 0.00178 1.89933 A108 1.95698 0.00117 -0.00008 0.00067 0.00071 1.95769 A109 1.83353 0.00002 -0.00042 -0.00515 -0.00566 1.82787 A110 1.85893 -0.00562 0.00001 -0.02437 -0.02406 1.83487 A111 1.95118 0.00597 -0.00013 0.02214 0.02212 1.97330 A112 1.91787 -0.00003 0.00018 0.00697 0.00670 1.92458 A113 1.92050 -0.00093 0.00042 -0.00234 -0.00259 1.91791 A114 1.90649 0.00045 -0.00002 -0.00663 -0.00641 1.90008 A115 1.90806 -0.00003 -0.00044 0.00314 0.00277 1.91083 A116 1.94489 -0.00050 0.00000 -0.00540 -0.00559 1.93930 A117 1.88642 -0.00057 -0.00002 -0.00712 -0.00714 1.87928 A118 1.90572 -0.00107 0.00012 -0.00681 -0.00669 1.89903 A119 1.89075 0.00105 0.00042 0.01038 0.01080 1.90155 A120 2.17818 0.00299 -0.00057 -0.00339 -0.00484 2.17334 A121 2.03206 -0.00233 0.00035 -0.00165 -0.00218 2.02988 A122 2.07132 -0.00060 0.00019 0.00921 0.00852 2.07985 A123 2.18822 0.00215 -0.00057 -0.01818 -0.01875 2.16947 A124 1.91365 0.00177 -0.00013 0.00429 0.00416 1.91781 A125 1.92871 0.00054 -0.00006 -0.00007 -0.00014 1.92858 A126 1.82780 -0.00214 0.00035 -0.00642 -0.00607 1.82172 A127 1.93893 -0.00070 -0.00019 -0.00560 -0.00579 1.93314 A128 1.92161 0.00015 0.00008 0.00463 0.00471 1.92632 A129 1.93013 0.00035 0.00000 0.00331 0.00330 1.93343 D1 0.01866 -0.00110 -0.00029 -0.02195 -0.02218 -0.00352 D2 3.08800 -0.00010 0.00008 0.00261 0.00286 3.09086 D3 3.13635 -0.00201 0.00048 0.00690 0.00713 -3.13971 D4 -0.07750 -0.00101 0.00085 0.03147 0.03218 -0.04533 D5 0.62555 0.00122 0.00059 0.02702 0.02763 0.65319 D6 -2.49669 0.00196 -0.00002 0.00415 0.00380 -2.49289 D7 1.57846 -0.00259 -0.00334 -0.19084 -0.19446 1.38400 D8 -1.68456 -0.00107 -0.00392 -0.08097 -0.08475 -1.76930 D9 -1.58433 -0.00340 -0.00268 -0.16558 -0.16840 -1.75273 D10 1.43584 -0.00189 -0.00325 -0.05570 -0.05869 1.37715 D11 1.67613 0.00135 0.00091 0.02240 0.02329 1.69942 D12 -0.38011 0.00045 0.00093 0.02381 0.02474 -0.35537 D13 -2.42425 0.00130 0.00090 0.02541 0.02630 -2.39795 D14 -0.35104 -0.00056 0.00040 0.00516 0.00557 -0.34547 D15 -2.40728 -0.00145 0.00042 0.00657 0.00702 -2.40026 D16 1.83177 -0.00060 0.00039 0.00816 0.00858 1.84035 D17 -2.41338 0.00420 0.00075 0.00777 0.00850 -2.40488 D18 1.81356 0.00331 0.00078 0.00918 0.00995 1.82351 D19 -0.23057 0.00416 0.00075 0.01078 0.01151 -0.21907 D20 -0.40520 -0.00083 -0.00065 -0.01788 -0.01862 -0.42382 D21 -2.50152 -0.00156 -0.00120 -0.03105 -0.03226 -2.53378 D22 1.78154 -0.00188 -0.00139 -0.03343 -0.03492 1.74662 D23 -0.91778 -0.00003 -0.00079 -0.02687 -0.02774 -0.94552 D24 1.28019 0.00109 -0.00081 -0.03645 -0.03721 1.24298 D25 -3.08575 -0.00050 -0.00044 -0.02126 -0.02167 -3.10742 D26 0.90203 0.00004 -0.00014 -0.00017 -0.00027 0.90176 D27 2.98428 -0.00027 0.00004 0.00859 0.00867 2.99295 D28 -1.28678 -0.00012 0.00009 0.01038 0.01049 -1.27629 D29 2.95534 0.00055 -0.00015 0.00106 0.00092 2.95625 D30 -1.24560 0.00024 0.00003 0.00981 0.00986 -1.23574 D31 0.76653 0.00039 0.00008 0.01160 0.01167 0.77820 D32 -1.32432 0.00067 0.00001 0.00312 0.00313 -1.32119 D33 0.75793 0.00036 0.00018 0.01188 0.01208 0.77000 D34 2.77005 0.00051 0.00024 0.01366 0.01389 2.78394 D35 -0.82993 0.00158 0.00210 0.09327 0.09538 -0.73455 D36 1.36892 0.00037 0.00202 0.09372 0.09572 1.46465 D37 -2.88998 0.00169 0.00211 0.09386 0.09597 -2.79400 D38 -0.77177 0.00001 0.00006 0.00919 0.00927 -0.76250 D39 2.44260 -0.00103 -0.00032 -0.01583 -0.01614 2.42646 D40 -2.80010 0.00029 -0.00030 -0.00302 -0.00332 -2.80341 D41 0.41427 -0.00075 -0.00069 -0.02805 -0.02873 0.38554 D42 1.42110 0.00023 -0.00025 -0.00332 -0.00356 1.41754 D43 -1.64772 -0.00081 -0.00063 -0.02835 -0.02897 -1.67669 D44 1.32898 -0.00042 0.00027 0.01180 0.01210 1.34107 D45 -0.82567 0.00060 0.00040 0.01926 0.01963 -0.80604 D46 -2.93961 0.00022 0.00047 0.01762 0.01810 -2.92151 D47 2.80334 -0.00028 -0.00025 0.05798 0.05782 2.86116 D48 -1.43842 -0.00053 0.00013 0.04934 0.04939 -1.38903 D49 0.72924 0.00011 0.00046 0.05338 0.05383 0.78307 D50 -0.17482 0.00186 0.00153 0.11329 0.11443 -0.06040 D51 3.08841 0.00001 0.00212 0.00188 0.00440 3.09281 D52 -2.89108 -0.00041 -0.00064 -0.02711 -0.02774 -2.91882 D53 -0.81343 -0.00016 -0.00058 -0.02356 -0.02415 -0.83758 D54 1.33095 -0.00050 -0.00043 -0.02265 -0.02308 1.30787 D55 3.03981 -0.00221 0.00077 -0.04280 -0.04213 2.99768 D56 0.93232 -0.00050 0.00020 -0.04004 -0.03988 0.89245 D57 -1.17382 -0.00124 0.00024 -0.04099 -0.04083 -1.21465 D58 0.93615 -0.00247 0.00068 -0.03769 -0.03694 0.89921 D59 -1.17134 -0.00076 0.00011 -0.03493 -0.03468 -1.20602 D60 3.00570 -0.00150 0.00015 -0.03587 -0.03563 2.97007 D61 -1.11158 -0.00163 0.00109 -0.02271 -0.02160 -1.13318 D62 3.06412 0.00008 0.00052 -0.01995 -0.01935 3.04478 D63 0.95798 -0.00066 0.00056 -0.02089 -0.02030 0.93768 D64 0.64561 0.00080 0.00063 0.05748 0.05799 0.70361 D65 -1.45031 -0.00011 0.00065 0.05418 0.05486 -1.39545 D66 2.80946 0.00197 0.00042 0.05427 0.05475 2.86422 D67 -3.08974 -0.00155 0.00109 -0.06202 -0.06104 3.13241 D68 0.09080 -0.00169 0.00108 -0.04926 -0.04820 0.04260 D69 1.64866 -0.00453 0.00107 -0.07324 -0.07239 1.57626 D70 -0.95310 0.00078 0.00130 -0.03895 -0.03764 -0.99074 D71 2.22743 0.00065 0.00129 -0.02620 -0.02480 2.20263 D72 -2.49790 -0.00220 0.00128 -0.05017 -0.04899 -2.54689 D73 1.08559 0.00025 0.00153 -0.04480 -0.04315 1.04244 D74 -2.01706 0.00011 0.00151 -0.03204 -0.03031 -2.04737 D75 -0.45920 -0.00273 0.00150 -0.05602 -0.05451 -0.51371 D76 1.13627 0.00012 0.00101 0.00948 0.01054 1.14681 D77 -0.92236 0.00071 0.00089 0.01260 0.01346 -0.90890 D78 -3.02027 -0.00172 0.00170 0.00564 0.00731 -3.01296 D79 -0.95294 -0.00055 0.00110 0.02130 0.02256 -0.93038 D80 -3.01158 0.00003 0.00098 0.02443 0.02549 -2.98609 D81 1.17370 -0.00239 0.00178 0.01747 0.01933 1.19304 D82 -3.12328 0.00066 0.00087 0.00557 0.00652 -3.11676 D83 1.10127 0.00124 0.00075 0.00869 0.00944 1.11071 D84 -0.99663 -0.00118 0.00155 0.00173 0.00329 -0.99334 D85 0.42496 -0.00238 -0.00120 -0.05693 -0.05808 0.36688 D86 -1.64839 -0.00202 -0.00118 -0.05725 -0.05830 -1.70669 D87 2.62459 0.00603 -0.00171 -0.03885 -0.04050 2.58409 D88 1.68403 0.00212 0.00064 0.06698 0.06755 1.75158 D89 -2.56168 0.00379 0.00041 0.07281 0.07319 -2.48849 D90 -0.51935 -0.00135 0.00072 0.05175 0.05256 -0.46679 D91 0.38671 0.00095 -0.00025 -0.00089 -0.00119 0.38551 D92 2.42352 0.00099 -0.00023 0.00189 0.00159 2.42511 D93 -1.73614 0.00130 -0.00023 0.00733 0.00704 -1.72910 D94 2.42016 -0.00002 -0.00034 -0.00189 -0.00224 2.41792 D95 -1.82621 0.00003 -0.00032 0.00089 0.00055 -1.82566 D96 0.29731 0.00033 -0.00032 0.00633 0.00600 0.30331 D97 -1.75686 -0.00093 -0.00023 -0.00384 -0.00403 -1.76089 D98 0.27996 -0.00088 -0.00020 -0.00105 -0.00124 0.27871 D99 2.40348 -0.00058 -0.00020 0.00439 0.00421 2.40768 D100 1.46661 -0.00013 -0.00103 -0.04760 -0.04857 1.41804 D101 -2.67343 -0.00081 -0.00051 -0.04100 -0.04155 -2.71498 D102 -0.58708 -0.00212 -0.00017 -0.05000 -0.05019 -0.63727 D103 -1.41275 0.00341 -0.00028 0.00793 0.00760 -1.40515 D104 0.60443 -0.00139 0.00002 0.00383 0.00371 0.60814 D105 2.70838 0.00057 -0.00041 0.00550 0.00502 2.71340 D106 2.85223 0.00292 -0.00060 0.00260 0.00203 2.85426 D107 -1.41377 -0.00188 -0.00030 -0.00150 -0.00186 -1.41563 D108 0.69018 0.00008 -0.00073 0.00018 -0.00056 0.68962 D109 0.76601 0.00259 -0.00052 -0.00252 -0.00303 0.76297 D110 2.78319 -0.00220 -0.00022 -0.00662 -0.00693 2.77627 D111 -1.39605 -0.00024 -0.00065 -0.00494 -0.00562 -1.40166 D112 -1.31418 -0.00072 -0.00003 -0.00319 -0.00327 -1.31745 D113 2.79103 0.00065 0.00003 0.00720 0.00729 2.79832 D114 0.75077 0.00015 0.00017 0.00338 0.00354 0.75431 D115 2.47080 -0.00389 0.00099 -0.02641 -0.02502 2.44579 D116 -1.71409 -0.00515 0.00143 -0.03200 -0.03107 -1.74516 D117 0.40779 -0.00121 0.00091 -0.00836 -0.00737 0.40043 D118 3.07220 -0.00002 0.00034 0.01954 0.01982 3.09202 D119 -0.10729 0.00034 0.00035 0.00769 0.00806 -0.09923 D120 -1.67046 0.00026 -0.00020 -0.01617 -0.01633 -1.68679 D121 -1.08854 0.00007 0.00025 0.01129 0.01154 -1.07700 D122 1.01559 0.00031 0.00023 0.01217 0.01240 1.02799 D123 3.11177 0.00014 0.00023 0.01159 0.01182 3.12358 D124 -2.58157 0.00193 -0.00122 -0.04283 -0.04416 -2.62573 D125 1.58365 -0.00134 -0.00130 -0.05341 -0.05481 1.52883 D126 -0.51108 -0.00101 -0.00101 -0.05171 -0.05268 -0.56375 D127 1.60317 0.00218 -0.00152 -0.05098 -0.05242 1.55074 D128 -0.51480 -0.00109 -0.00160 -0.06156 -0.06308 -0.57788 D129 -2.60953 -0.00076 -0.00132 -0.05985 -0.06094 -2.67047 D130 -0.61137 0.00063 -0.00106 -0.05026 -0.05144 -0.66281 D131 -2.72935 -0.00263 -0.00115 -0.06084 -0.06209 -2.79144 D132 1.45911 -0.00231 -0.00086 -0.05913 -0.05996 1.39916 D133 1.30421 0.00149 0.00021 0.02608 0.02606 1.33027 D134 -0.79693 0.00049 -0.00015 0.01555 0.01540 -0.78153 D135 -2.82351 -0.00162 -0.00043 0.00588 0.00527 -2.81825 D136 1.84106 0.00128 0.00282 0.09616 0.09871 1.93977 D137 -1.23822 0.00027 0.00361 0.01608 0.01954 -1.21867 D138 -2.40537 0.00065 0.00310 0.09631 0.09933 -2.30604 D139 0.79854 -0.00037 0.00389 0.01623 0.02017 0.81871 D140 -0.32322 0.00158 0.00341 0.10793 0.11149 -0.21173 D141 2.88068 0.00056 0.00420 0.02785 0.03233 2.91301 D142 1.77059 0.00006 -0.00039 -0.01560 -0.01594 1.75465 D143 -0.27752 -0.00052 -0.00052 -0.02114 -0.02167 -0.29919 D144 -2.31188 -0.00089 -0.00051 -0.02458 -0.02511 -2.33699 D145 -0.24973 0.00004 -0.00048 -0.01556 -0.01598 -0.26572 D146 -2.29784 -0.00054 -0.00062 -0.02110 -0.02171 -2.31956 D147 1.95098 -0.00091 -0.00060 -0.02453 -0.02515 1.92583 D148 -2.33939 0.00074 -0.00062 -0.01618 -0.01673 -2.35611 D149 1.89569 0.00016 -0.00075 -0.02172 -0.02246 1.87323 D150 -0.13868 -0.00021 -0.00074 -0.02515 -0.02590 -0.16457 D151 -0.85686 -0.00043 0.00075 0.01771 0.01865 -0.83821 D152 -2.95649 0.00026 0.00042 0.01504 0.01559 -2.94090 D153 1.26603 0.00116 0.00065 0.02470 0.02543 1.29146 D154 -0.74993 0.00030 0.00065 0.03028 0.03085 -0.71908 D155 1.42850 0.00063 0.00069 0.03434 0.03502 1.46352 D156 -2.87397 -0.00008 0.00050 0.02626 0.02686 -2.84711 D157 0.93926 0.00002 -0.00093 -0.02125 -0.02240 0.91686 D158 3.01689 0.00053 -0.00075 -0.01142 -0.01231 3.00457 D159 -1.26801 -0.00022 -0.00097 -0.01986 -0.02093 -1.28895 D160 3.02069 -0.00025 -0.00080 -0.02020 -0.02110 2.99959 D161 -1.18487 0.00026 -0.00062 -0.01036 -0.01101 -1.19588 D162 0.81342 -0.00049 -0.00084 -0.01881 -0.01963 0.79378 D163 -1.25752 -0.00088 -0.00078 -0.02284 -0.02371 -1.28124 D164 0.82010 -0.00037 -0.00061 -0.01300 -0.01363 0.80647 D165 2.81839 -0.00112 -0.00083 -0.02145 -0.02225 2.79614 D166 -0.74161 0.00052 0.00048 0.02521 0.02579 -0.71582 D167 1.45242 -0.00016 0.00060 0.02501 0.02552 1.47794 D168 -2.81748 0.00018 0.00054 0.02447 0.02500 -2.79248 D169 -2.59751 0.00377 0.00167 0.07541 0.07716 -2.52035 D170 -0.53563 -0.00010 0.00187 0.05741 0.05924 -0.47639 D171 1.55814 -0.00013 0.00183 0.04978 0.05150 1.60964 D172 1.62408 0.00331 0.00114 0.06319 0.06445 1.68853 D173 -2.59722 -0.00055 0.00133 0.04519 0.04652 -2.55070 D174 -0.50345 -0.00059 0.00130 0.03756 0.03879 -0.46467 D175 -0.39545 0.00243 0.00180 0.06802 0.06986 -0.32559 D176 1.66643 -0.00143 0.00199 0.05001 0.05194 1.71837 D177 -2.52298 -0.00147 0.00196 0.04238 0.04420 -2.47878 D178 1.20407 0.00120 0.00079 0.05519 0.05576 1.25982 D179 -1.00002 0.00158 0.00063 0.05289 0.05373 -0.94629 D180 -3.05803 0.00061 0.00110 0.05353 0.05464 -3.00338 D181 -0.06193 -0.00054 0.00074 -0.03912 -0.03856 -0.10048 D182 3.01606 0.00044 -0.00006 0.04224 0.04235 3.05841 D183 -0.94382 -0.00032 0.00011 -0.00242 -0.00231 -0.94613 D184 1.19917 0.00035 -0.00026 -0.00662 -0.00688 1.19229 D185 -3.00515 -0.00019 -0.00010 -0.00643 -0.00653 -3.01168 Item Value Threshold Converged? Maximum Force 0.010834 0.000450 NO RMS Force 0.001960 0.000300 NO Maximum Displacement 0.476970 0.001800 NO RMS Displacement 0.106132 0.001200 NO Predicted change in Energy=-4.907260D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:55:35 2014, MaxMem= 1048576000 cpu: 1.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.215488 0.646824 1.110654 2 6 0 -3.057978 -1.376793 0.403178 3 6 0 -4.250762 -1.586600 -0.583375 4 6 0 -5.569183 -1.026694 -0.004168 5 6 0 -5.342226 0.400780 0.440876 6 1 0 -4.380546 -2.662255 -0.719553 7 1 0 -6.304145 -1.074063 -0.807356 8 1 0 -6.077771 1.177537 0.265270 9 1 0 -2.875355 -2.275097 0.986096 10 8 0 -3.297218 -0.351011 1.391589 11 8 0 -1.851934 -0.950838 -0.216337 12 8 0 -4.025785 -1.057015 -1.875402 13 1 0 -3.598073 -0.182355 -1.824423 14 8 0 -6.087365 -1.840124 1.045808 15 1 0 -5.570400 -1.669056 1.849723 16 6 0 -3.723282 1.961131 1.677458 17 8 0 -4.201361 2.428392 2.823220 18 8 0 -2.867679 2.599318 1.086007 19 6 0 -5.261075 1.755050 3.551526 20 1 0 -5.586597 2.478747 4.297454 21 1 0 -6.087632 1.491138 2.892987 22 1 0 -4.864471 0.865547 4.047760 23 6 0 -0.276403 -0.747175 -1.952576 24 6 0 1.048022 -1.131260 0.067870 25 6 0 0.936312 -2.601131 -0.356696 26 6 0 -0.499114 -2.945351 -0.848164 27 6 0 -1.283536 -1.694210 -1.307318 28 1 0 0.308783 -1.288980 -2.705021 29 1 0 1.145101 -3.194568 0.541513 30 1 0 -0.367479 -3.588971 -1.727270 31 1 0 -2.062734 -1.966491 -2.017733 32 1 0 0.410812 -0.992537 0.948861 33 8 0 0.605889 -0.221475 -0.941624 34 8 0 2.349928 -0.776646 0.490325 35 8 0 1.858934 -2.906935 -1.387522 36 1 0 2.718859 -3.063338 -0.948628 37 8 0 -1.277649 -3.583012 0.149995 38 1 0 -0.983083 -4.504299 0.231787 39 6 0 -0.871062 0.509312 -2.600243 40 8 0 0.108423 1.260261 -3.118084 41 8 0 -2.040218 0.836861 -2.611782 42 6 0 -0.309591 2.457795 -3.824287 43 1 0 -0.928046 2.183732 -4.681085 44 1 0 -0.880302 3.114188 -3.163248 45 1 0 0.610438 2.938873 -4.151536 46 6 0 3.986603 0.937936 0.574376 47 6 0 6.206862 0.248136 0.236352 48 6 0 5.721690 -0.340829 -1.138660 49 6 0 4.336787 -1.016310 -1.010552 50 6 0 3.281824 -0.076198 -0.355249 51 1 0 4.290813 1.820489 0.005352 52 1 0 6.417598 -1.115808 -1.466378 53 1 0 4.003423 -1.272578 -2.013987 54 1 0 2.750237 0.468692 -1.131084 55 1 0 6.931564 -0.407954 0.726234 56 8 0 5.133609 0.331481 1.166459 57 8 0 6.732384 1.543552 0.080486 58 1 0 7.268928 1.549186 -0.732388 59 8 0 5.726021 0.639215 -2.169742 60 1 0 5.389772 1.476232 -1.807845 61 8 0 4.438537 -2.264704 -0.332959 62 1 0 4.611989 -2.099277 0.609495 63 6 0 2.944242 1.481260 1.553476 64 8 0 2.928649 1.224833 2.846826 65 8 0 2.085560 2.216788 1.079880 66 6 0 3.825182 0.297178 3.506127 67 1 0 3.773175 -0.677261 3.020402 68 1 0 4.844742 0.679667 3.495901 69 1 0 3.446595 0.233386 4.525558 70 19 0 -0.463663 1.952204 0.334342 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1476302 0.0541485 0.0500998 Leave Link 202 at Wed Oct 22 22:55:35 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 5903.9330200064 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 Wed Oct 22 22:55:35 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= 9.85D-04 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= 648 650 651 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:55:36 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 22:55:36 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_input0081-185347/Gau-62841.chk" B after Tr= -0.008397 -0.025849 -0.001218 Rot= 0.999998 -0.001675 -0.000965 -0.000575 Ang= -0.23 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= -2771.79068963755 Leave Link 401 at Wed Oct 22 22:55:48 2014, MaxMem= 1048576000 cpu: 93.1 (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= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.91110839282 DIIS: error= 3.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.91110839282 IErMin= 1 ErrMin= 3.26D-03 ErrMax= 3.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-02 BMatP= 2.75D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.26D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.901 Goal= None Shift= 0.000 GapD= 0.901 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.46D-04 MaxDP=3.13D-02 OVMax= 3.86D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.46D-04 CP: 9.99D-01 E= -2771.96130121030 Delta-E= -0.050192817478 Rises=F Damp=F DIIS: error= 6.85D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.96130121030 IErMin= 2 ErrMin= 6.85D-04 ErrMax= 6.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 2.75D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.85D-03 Coeff-Com: -0.915D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.909D-02 0.101D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=8.21D-03 DE=-5.02D-02 OVMax= 1.72D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.34D-04 CP: 9.99D-01 1.02D+00 E= -2771.96009037151 Delta-E= 0.001210838787 Rises=F Damp=F DIIS: error= 1.41D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.96130121030 IErMin= 2 ErrMin= 6.85D-04 ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-03 BMatP= 1.25D-03 IDIUse=3 WtCom= 2.10D-01 WtEn= 7.90D-01 Coeff-Com: -0.478D-01 0.657D+00 0.391D+00 Coeff-En: 0.000D+00 0.658D+00 0.342D+00 Coeff: -0.100D-01 0.657D+00 0.353D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.75D-05 MaxDP=5.95D-03 DE= 1.21D-03 OVMax= 1.29D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.59D-05 CP: 9.99D-01 1.06D+00 4.70D-01 E= -2771.96259716255 Delta-E= -0.002506791045 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.96259716255 IErMin= 4 ErrMin= 1.50D-04 ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-05 BMatP= 1.25D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03 Coeff-Com: -0.236D-01 0.263D+00 0.162D+00 0.598D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.235D-01 0.263D+00 0.162D+00 0.598D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=1.53D-03 DE=-2.51D-03 OVMax= 2.36D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 9.99D-01 1.07D+00 4.63D-01 7.51D-01 E= -2771.96262218882 Delta-E= -0.000025026267 Rises=F Damp=F DIIS: error= 9.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.96262218882 IErMin= 5 ErrMin= 9.37D-05 ErrMax= 9.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 4.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.739D-02 0.657D-01 0.423D-01 0.396D+00 0.504D+00 Coeff: -0.739D-02 0.657D-01 0.423D-01 0.396D+00 0.504D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=6.03D-06 MaxDP=7.60D-04 DE=-2.50D-05 OVMax= 1.32D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.50D-06 CP: 9.99D-01 1.07D+00 4.65D-01 8.54D-01 6.68D-01 E= -2771.96263753863 Delta-E= -0.000015349808 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.96263753863 IErMin= 6 ErrMin= 2.26D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-07 BMatP= 2.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-02 0.665D-02 0.564D-02 0.134D+00 0.242D+00 0.613D+00 Coeff: -0.135D-02 0.665D-02 0.564D-02 0.134D+00 0.242D+00 0.613D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=2.12D-04 DE=-1.53D-05 OVMax= 2.47D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.42D-06 CP: 9.99D-01 1.07D+00 4.67D-01 8.73D-01 7.00D-01 CP: 7.37D-01 E= -2771.96263808797 Delta-E= -0.000000549338 Rises=F Damp=F DIIS: error= 9.24D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.96263808797 IErMin= 7 ErrMin= 9.24D-06 ErrMax= 9.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 8.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-03-0.675D-02-0.329D-02 0.215D-01 0.741D-01 0.397D+00 Coeff-Com: 0.517D+00 Coeff: 0.322D-03-0.675D-02-0.329D-02 0.215D-01 0.741D-01 0.397D+00 Coeff: 0.517D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=8.56D-07 MaxDP=9.84D-05 DE=-5.49D-07 OVMax= 2.15D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.18D-07 CP: 9.99D-01 1.07D+00 4.68D-01 8.75D-01 7.17D-01 CP: 8.12D-01 6.00D-01 E= -2771.96263831238 Delta-E= -0.000000224411 Rises=F Damp=F DIIS: error= 3.13D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.96263831238 IErMin= 8 ErrMin= 3.13D-06 ErrMax= 3.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-08 BMatP= 2.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-03-0.470D-02-0.254D-02-0.161D-02 0.176D-01 0.170D+00 Coeff-Com: 0.306D+00 0.515D+00 Coeff: 0.326D-03-0.470D-02-0.254D-02-0.161D-02 0.176D-01 0.170D+00 Coeff: 0.306D+00 0.515D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=2.66D-05 DE=-2.24D-07 OVMax= 6.76D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.99D-07 CP: 9.99D-01 1.07D+00 4.68D-01 8.77D-01 7.19D-01 CP: 8.30D-01 6.69D-01 6.99D-01 E= -2771.96263833594 Delta-E= -0.000000023561 Rises=F Damp=F DIIS: error= 9.90D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.96263833594 IErMin= 9 ErrMin= 9.90D-07 ErrMax= 9.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 2.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.118D-02-0.690D-03-0.429D-02-0.367D-02 0.183D-01 Coeff-Com: 0.636D-01 0.251D+00 0.677D+00 Coeff: 0.104D-03-0.118D-02-0.690D-03-0.429D-02-0.367D-02 0.183D-01 Coeff: 0.636D-01 0.251D+00 0.677D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=9.42D-08 MaxDP=6.35D-06 DE=-2.36D-08 OVMax= 1.60D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.53D-08 CP: 9.99D-01 1.07D+00 4.68D-01 8.78D-01 7.21D-01 CP: 8.37D-01 6.79D-01 7.80D-01 8.21D-01 E= -2771.96263833828 Delta-E= -0.000000002345 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.96263833828 IErMin=10 ErrMin= 2.65D-07 ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-10 BMatP= 2.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-04-0.566D-04-0.608D-04-0.204D-02-0.396D-02-0.975D-02 Coeff-Com: -0.194D-02 0.711D-01 0.355D+00 0.591D+00 Coeff: 0.169D-04-0.566D-04-0.608D-04-0.204D-02-0.396D-02-0.975D-02 Coeff: -0.194D-02 0.711D-01 0.355D+00 0.591D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.40D-08 MaxDP=2.24D-06 DE=-2.34D-09 OVMax= 3.43D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 9.99D-01 1.07D+00 4.68D-01 8.78D-01 7.21D-01 CP: 8.38D-01 6.85D-01 8.01D-01 8.81D-01 7.33D-01 E= -2771.96263833846 Delta-E= -0.000000000175 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.96263833846 IErMin=11 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-11 BMatP= 3.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-05 0.131D-03 0.572D-04-0.601D-03-0.182D-02-0.816D-02 Coeff-Com: -0.941D-02 0.784D-02 0.117D+00 0.337D+00 0.558D+00 Coeff: -0.430D-05 0.131D-03 0.572D-04-0.601D-03-0.182D-02-0.816D-02 Coeff: -0.941D-02 0.784D-02 0.117D+00 0.337D+00 0.558D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=9.84D-07 DE=-1.75D-10 OVMax= 1.64D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.09D-09 CP: 9.99D-01 1.07D+00 4.68D-01 8.78D-01 7.21D-01 CP: 8.38D-01 6.85D-01 8.04D-01 9.01D-01 7.79D-01 CP: 6.56D-01 E= -2771.96263833848 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 7.32D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.96263833848 IErMin=12 ErrMin= 7.32D-08 ErrMax= 7.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-12 BMatP= 4.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-05 0.816D-04 0.379D-04-0.167D-03-0.692D-03-0.383D-02 Coeff-Com: -0.522D-02-0.219D-02 0.350D-01 0.141D+00 0.321D+00 0.516D+00 Coeff: -0.400D-05 0.816D-04 0.379D-04-0.167D-03-0.692D-03-0.383D-02 Coeff: -0.522D-02-0.219D-02 0.350D-01 0.141D+00 0.321D+00 0.516D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.91D-09 MaxDP=5.87D-07 DE=-2.36D-11 OVMax= 8.53D-07 SCF Done: E(RB3LYP) = -2771.96263834 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0072 KE= 2.752225012892D+03 PE=-1.828760611292D+04 EE= 6.859485441680D+03 Leave Link 502 at Wed Oct 22 22:59:05 2014, MaxMem= 1048576000 cpu: 1568.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 22:59:05 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 Wed Oct 22 22:59:05 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Oct 22 22:59:56 2014, MaxMem= 1048576000 cpu: 407.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.85316475D-01 2.24796396D-01 8.70352588D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003654705 -0.002403566 0.004483385 2 6 -0.003808402 0.002149179 0.001668350 3 6 0.000513282 0.000687897 -0.000731563 4 6 0.001520768 0.000787778 -0.000242393 5 6 -0.001712493 0.000018668 0.001586689 6 1 0.000076779 -0.001204930 -0.000015349 7 1 -0.000933747 -0.000041269 -0.000556317 8 1 -0.000177132 0.000399947 -0.000552307 9 1 -0.000135372 -0.000238309 0.000823758 10 8 0.001544470 0.000138233 -0.003401431 11 8 0.001251500 0.001888996 -0.001277271 12 8 -0.001340175 0.001632154 0.001009601 13 1 0.000433720 -0.001129719 -0.000990789 14 8 -0.000094906 -0.000194337 0.000889525 15 1 -0.000249493 -0.000007360 -0.000528762 16 6 -0.005400082 0.001591472 -0.003932793 17 8 -0.003811479 -0.000378294 0.000140462 18 8 0.004763295 -0.001887833 0.000971425 19 6 0.002661786 0.000541167 0.000348844 20 1 -0.000000463 0.000017462 0.000047591 21 1 -0.000411571 0.000052202 -0.000091910 22 1 -0.000003233 -0.000387283 -0.000355274 23 6 0.000978160 0.000810150 0.002013056 24 6 -0.002412371 0.000140995 -0.001629454 25 6 0.002786897 0.000374933 -0.001473617 26 6 0.000545662 0.002814195 0.000669199 27 6 0.000463745 -0.000863310 0.000240139 28 1 0.000299105 -0.000217120 -0.000557411 29 1 -0.000903958 -0.001380408 0.001238965 30 1 0.000307656 -0.000397061 -0.000456389 31 1 -0.001321757 -0.000603534 -0.000916443 32 1 0.001016040 0.000486038 0.001855192 33 8 0.005074484 -0.000216841 0.001647349 34 8 0.002643184 -0.000521048 -0.001187511 35 8 -0.001657858 -0.002345530 0.001771379 36 1 0.003358458 0.003991881 -0.003551178 37 8 0.000075499 -0.002469567 0.000124098 38 1 -0.000162317 0.000529219 -0.000018886 39 6 0.000912921 0.001484457 -0.001001817 40 8 0.000282583 0.000586861 -0.002651574 41 8 -0.001671193 -0.001344080 0.000758344 42 6 -0.000057544 -0.000799637 -0.000028838 43 1 -0.000228095 0.000103771 0.000032590 44 1 -0.000044790 0.000108359 0.000189412 45 1 0.000437941 -0.000465051 0.000310526 46 6 -0.000867909 -0.003090669 0.000030265 47 6 -0.001158164 0.000436766 -0.000894135 48 6 -0.000767588 0.000045218 0.001677903 49 6 -0.001539594 -0.001056790 0.002324806 50 6 -0.002033981 0.001158807 0.000485256 51 1 0.001710602 0.000832528 -0.000407224 52 1 0.001028875 -0.000204968 -0.000307148 53 1 -0.000273458 -0.000581570 -0.002211517 54 1 -0.003048421 0.000102222 -0.000984602 55 1 0.000056754 -0.001873728 -0.000112094 56 8 -0.000484834 0.001488991 -0.003747602 57 8 0.000386325 -0.000715372 -0.001007835 58 1 -0.000326017 0.000800370 0.000521908 59 8 -0.000382356 0.000682311 0.000563310 60 1 0.000664236 -0.000523300 -0.000735236 61 8 0.001329941 -0.002664447 0.002104412 62 1 -0.001405643 0.001070925 -0.000975905 63 6 0.001488251 0.006236932 -0.000663753 64 8 -0.000387373 -0.000889556 0.001964555 65 8 -0.002122023 -0.003336829 0.000149990 66 6 -0.000765251 -0.000056421 0.001977731 67 1 0.000446610 -0.000239584 0.000816679 68 1 -0.000730870 -0.000467764 0.000556381 69 1 -0.000397187 0.000109258 0.000257470 70 19 0.000514865 0.000896741 0.001945784 ------------------------------------------------------------------- Cartesian Forces: Max 0.006236932 RMS 0.001585914 Leave Link 716 at Wed Oct 22 22:59:56 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012502435 RMS 0.001789811 Search for a local minimum. Step number 14 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17898D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -2.92D-03 DEPred=-4.91D-03 R= 5.95D-01 TightC=F SS= 1.41D+00 RLast= 5.91D-01 DXNew= 1.4270D+00 1.7725D+00 Trust test= 5.95D-01 RLast= 5.91D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00313 0.00324 0.00423 0.00465 Eigenvalues --- 0.00510 0.00613 0.00788 0.00849 0.01085 Eigenvalues --- 0.01136 0.01243 0.01424 0.01480 0.01485 Eigenvalues --- 0.01539 0.01563 0.01574 0.01579 0.01585 Eigenvalues --- 0.01607 0.01650 0.01653 0.01675 0.01788 Eigenvalues --- 0.01821 0.01962 0.02106 0.02169 0.02197 Eigenvalues --- 0.02340 0.02739 0.02823 0.03024 0.03128 Eigenvalues --- 0.03287 0.03526 0.03753 0.03888 0.04048 Eigenvalues --- 0.04484 0.04526 0.04550 0.04601 0.04655 Eigenvalues --- 0.04779 0.04861 0.04863 0.04962 0.05080 Eigenvalues --- 0.05140 0.05283 0.05469 0.05615 0.05710 Eigenvalues --- 0.05937 0.06053 0.06347 0.06413 0.06472 Eigenvalues --- 0.06689 0.06861 0.07013 0.07065 0.07265 Eigenvalues --- 0.07494 0.07507 0.07555 0.07967 0.08261 Eigenvalues --- 0.09428 0.09599 0.09759 0.10238 0.10328 Eigenvalues --- 0.10353 0.10563 0.10760 0.10870 0.10930 Eigenvalues --- 0.11221 0.11432 0.12010 0.12711 0.12894 Eigenvalues --- 0.13351 0.14760 0.15223 0.15821 0.15898 Eigenvalues --- 0.15917 0.15978 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16013 0.16028 0.16084 0.16147 Eigenvalues --- 0.16587 0.17355 0.17443 0.18285 0.18404 Eigenvalues --- 0.18796 0.19300 0.19446 0.20211 0.20265 Eigenvalues --- 0.20773 0.20994 0.21880 0.22668 0.23658 Eigenvalues --- 0.23779 0.24433 0.24644 0.24807 0.24922 Eigenvalues --- 0.24969 0.24995 0.24999 0.25206 0.25404 Eigenvalues --- 0.25469 0.25896 0.26105 0.26283 0.26617 Eigenvalues --- 0.26810 0.27482 0.28300 0.28409 0.29094 Eigenvalues --- 0.29633 0.30327 0.30821 0.31362 0.31488 Eigenvalues --- 0.31511 0.31639 0.31721 0.31773 0.31802 Eigenvalues --- 0.31914 0.31942 0.31989 0.32082 0.32266 Eigenvalues --- 0.33028 0.34002 0.34013 0.34072 0.34102 Eigenvalues --- 0.34191 0.34214 0.34219 0.34338 0.34392 Eigenvalues --- 0.34402 0.37575 0.39167 0.39384 0.40277 Eigenvalues --- 0.41551 0.41915 0.42291 0.42499 0.42907 Eigenvalues --- 0.43570 0.43804 0.43941 0.44299 0.44359 Eigenvalues --- 0.44941 0.45134 0.45433 0.45614 0.46309 Eigenvalues --- 0.47115 0.48852 0.51761 0.52912 0.54844 Eigenvalues --- 0.55715 0.57131 0.57347 0.57531 0.57625 Eigenvalues --- 0.57863 0.58117 0.58197 0.72878 0.95602 Eigenvalues --- 0.96901 0.98412 1.58025 2.57867 RFO step: Lambda=-7.14851878D-03 EMin= 2.76430336D-03 Quartic linear search produced a step of -0.15836. Iteration 1 RMS(Cart)= 0.13995530 RMS(Int)= 0.00368188 Iteration 2 RMS(Cart)= 0.00814689 RMS(Int)= 0.00005382 Iteration 3 RMS(Cart)= 0.00001994 RMS(Int)= 0.00005244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005244 ITry= 1 IFail=0 DXMaxC= 7.90D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52027 0.00080 -0.00040 0.00373 0.00334 2.52361 R2 2.61699 -0.00154 -0.00108 0.00310 0.00201 2.61901 R3 2.86026 -0.00218 -0.00067 -0.00418 -0.00485 2.85541 R4 2.95187 0.00081 0.00041 -0.00235 -0.00194 2.94993 R5 2.05285 0.00062 0.00017 0.00448 0.00466 2.05751 R6 2.72960 -0.00215 0.00072 -0.00751 -0.00678 2.72283 R7 2.68566 0.00265 -0.00085 0.00999 0.00914 2.69480 R8 2.91974 0.00000 0.00082 -0.00273 -0.00195 2.91779 R9 2.06354 0.00118 -0.00040 0.00781 0.00742 2.07096 R10 2.67275 0.00003 0.00016 -0.00186 -0.00170 2.67105 R11 2.85796 -0.00066 0.00032 -0.00464 -0.00431 2.85365 R12 2.05930 0.00104 -0.00018 0.00645 0.00627 2.06557 R13 2.69419 0.00050 -0.00008 -0.00069 -0.00077 2.69342 R14 2.04860 0.00050 -0.00019 0.00354 0.00335 2.05195 R15 2.71616 0.00114 -0.00004 0.00058 0.00054 2.71670 R16 1.84243 -0.00088 0.00001 -0.00290 -0.00290 1.83953 R17 1.83488 -0.00057 0.00020 -0.00387 -0.00367 1.83121 R18 2.50676 0.00058 0.00061 0.00211 0.00271 2.50948 R19 2.30605 0.00188 0.00039 -0.00028 0.00011 2.30616 R20 2.74291 -0.00178 0.00082 -0.01193 -0.01111 2.73180 R21 2.05808 0.00004 -0.00007 0.00107 0.00100 2.05908 R22 2.05843 0.00036 0.00013 0.00095 0.00108 2.05951 R23 2.06557 0.00015 0.00000 0.00128 0.00128 2.06685 R24 2.88302 0.00076 -0.00126 0.01465 0.01332 2.89635 R25 2.07196 0.00065 -0.00012 0.00470 0.00458 2.07654 R26 2.72332 -0.00025 0.00012 0.00190 0.00201 2.72533 R27 2.89804 0.00059 -0.00066 0.00724 0.00658 2.90461 R28 2.89890 -0.00213 -0.00194 0.01047 0.00856 2.90746 R29 2.07132 0.00096 -0.00025 0.00690 0.00665 2.07797 R30 2.70057 -0.00274 0.00128 -0.01269 -0.01137 2.68920 R31 2.67193 -0.00713 -0.00221 0.00441 0.00220 2.67412 R32 2.94001 0.00023 0.00179 -0.01354 -0.01172 2.92830 R33 2.07228 0.00159 -0.00033 0.00813 0.00780 2.08008 R34 2.67738 0.00204 0.00133 -0.00631 -0.00498 2.67240 R35 2.92236 0.00204 0.00006 0.00331 0.00334 2.92570 R36 2.07388 0.00063 -0.00033 0.00613 0.00580 2.07968 R37 2.67852 0.00100 0.00025 -0.00026 0.00000 2.67851 R38 2.05796 0.00169 -0.00132 0.01835 0.01703 2.07499 R39 2.72150 -0.00838 -0.00089 -0.00883 -0.00973 2.71178 R40 1.84823 0.00072 -0.00111 0.00616 0.00505 1.85327 R41 1.83433 -0.00055 0.00016 -0.00371 -0.00356 1.83077 R42 2.52932 0.00086 0.00030 0.00203 0.00234 2.53166 R43 2.29456 0.00124 0.00002 0.00145 0.00147 2.29602 R44 6.22741 0.00219 -0.00538 0.09090 0.08552 6.31293 R45 2.74339 -0.00115 -0.00013 -0.00487 -0.00499 2.73840 R46 2.06292 0.00008 0.00003 0.00033 0.00036 2.06328 R47 2.06451 0.00020 -0.00001 0.00102 0.00101 2.06552 R48 2.05710 0.00007 -0.00005 0.00105 0.00101 2.05810 R49 2.92107 -0.00119 0.00193 -0.01286 -0.01089 2.91018 R50 2.06597 0.00136 -0.00055 0.01021 0.00966 2.07564 R51 2.69508 -0.00180 0.00009 -0.00476 -0.00471 2.69037 R52 2.89094 0.00542 0.00134 0.00122 0.00256 2.89351 R53 2.97170 -0.00157 -0.00046 -0.00461 -0.00510 2.96660 R54 2.06632 0.00111 0.00010 0.00454 0.00464 2.07096 R55 2.68841 -0.00017 0.00037 -0.00191 -0.00157 2.68684 R56 2.65812 0.00015 -0.00004 0.00046 0.00042 2.65854 R57 2.92184 -0.00001 0.00077 -0.00708 -0.00632 2.91552 R58 2.06342 0.00089 -0.00030 0.00668 0.00638 2.06980 R59 2.68822 0.00023 -0.00015 -0.00049 -0.00064 2.68758 R60 2.94347 -0.00020 -0.00160 0.01269 0.01115 2.95462 R61 2.05597 0.00226 0.00069 0.00416 0.00485 2.06082 R62 2.69110 0.00193 -0.00126 0.00954 0.00829 2.69939 R63 2.05399 0.00224 -0.00033 0.01092 0.01059 2.06458 R64 1.84059 -0.00061 0.00017 -0.00376 -0.00359 1.83700 R65 1.83667 -0.00096 0.00017 -0.00416 -0.00399 1.83267 R66 1.83768 -0.00101 0.00011 -0.00389 -0.00378 1.83390 R67 2.49183 0.00579 0.00102 0.00883 0.00984 2.50167 R68 2.31646 -0.00057 0.00050 -0.00442 -0.00393 2.31253 R69 2.73782 0.00116 0.00040 -0.00312 -0.00271 2.73510 R70 2.05986 -0.00017 -0.00023 0.00219 0.00196 2.06181 R71 2.05790 -0.00085 -0.00024 0.00018 -0.00006 2.05784 R72 2.05853 0.00037 0.00012 0.00082 0.00093 2.05947 A1 2.12839 0.00089 0.00145 -0.00256 -0.00108 2.12731 A2 2.24337 -0.00240 0.00303 -0.02959 -0.02658 2.21679 A3 1.91142 0.00151 -0.00452 0.03218 0.02765 1.93907 A4 1.93500 -0.00027 -0.00087 0.00334 0.00245 1.93745 A5 1.98350 0.00074 0.00024 0.00509 0.00536 1.98885 A6 1.99648 0.00153 0.00270 -0.01478 -0.01211 1.98438 A7 1.82131 -0.00021 -0.00187 0.00553 0.00363 1.82494 A8 1.91675 -0.00014 0.00069 -0.00147 -0.00078 1.91596 A9 1.79876 -0.00189 -0.00130 0.00394 0.00266 1.80142 A10 1.94567 -0.00045 -0.00006 -0.00012 -0.00020 1.94547 A11 1.87740 -0.00008 -0.00032 0.00152 0.00120 1.87860 A12 1.98798 0.00107 0.00096 -0.00472 -0.00374 1.98424 A13 1.87790 0.00029 0.00038 -0.00118 -0.00079 1.87711 A14 1.92037 -0.00066 -0.00088 0.00701 0.00614 1.92651 A15 1.84816 -0.00016 -0.00008 -0.00268 -0.00278 1.84539 A16 1.90107 -0.00044 -0.00030 0.00137 0.00110 1.90217 A17 1.85819 0.00004 -0.00127 0.01034 0.00908 1.86727 A18 1.96002 0.00053 0.00133 -0.00608 -0.00480 1.95522 A19 1.93813 0.00022 -0.00046 0.00176 0.00125 1.93938 A20 1.95664 -0.00013 0.00076 -0.00445 -0.00370 1.95295 A21 1.84718 -0.00018 -0.00018 -0.00219 -0.00235 1.84482 A22 2.03610 -0.00045 -0.00030 0.00395 0.00355 2.03966 A23 2.12045 0.00031 -0.00047 0.00385 0.00321 2.12366 A24 2.12564 0.00015 0.00055 -0.00624 -0.00586 2.11978 A25 2.07453 -0.00066 0.00033 -0.00480 -0.00448 2.07005 A26 2.10767 0.00541 0.00435 -0.01522 -0.01087 2.09680 A27 1.93684 0.00171 0.00058 0.00016 0.00074 1.93759 A28 1.89201 -0.00022 0.00112 -0.00761 -0.00649 1.88552 A29 2.10845 -0.00103 -0.00278 0.00937 0.00676 2.11521 A30 2.09511 -0.00038 -0.00059 0.00494 0.00453 2.09964 A31 2.07957 0.00137 0.00237 -0.01441 -0.01186 2.06771 A32 2.13307 0.00042 -0.00088 0.00039 -0.00050 2.13257 A33 1.82722 0.00006 0.00095 -0.00429 -0.00334 1.82388 A34 1.94233 0.00008 -0.00036 0.00279 0.00242 1.94475 A35 1.91814 -0.00009 0.00023 -0.00161 -0.00137 1.91677 A36 1.92652 -0.00012 -0.00079 0.00403 0.00324 1.92975 A37 1.91587 0.00025 0.00008 0.00126 0.00134 1.91721 A38 1.93118 -0.00016 -0.00006 -0.00222 -0.00228 1.92889 A39 1.91329 -0.00012 -0.00170 0.00853 0.00682 1.92011 A40 1.91123 0.00035 0.00207 -0.00364 -0.00161 1.90962 A41 2.01666 -0.00121 -0.00118 -0.00559 -0.00672 2.00994 A42 1.91232 -0.00004 0.00049 -0.00783 -0.00732 1.90500 A43 1.89863 0.00040 -0.00080 -0.00354 -0.00432 1.89432 A44 1.80779 0.00069 0.00133 0.01153 0.01289 1.82069 A45 1.87694 0.00236 -0.00099 0.03300 0.03195 1.90889 A46 1.97356 0.00072 -0.00061 -0.00254 -0.00322 1.97034 A47 1.97149 -0.00057 -0.00132 -0.00243 -0.00382 1.96767 A48 1.88319 0.00081 0.00236 0.00132 0.00346 1.88665 A49 1.83734 -0.00058 0.00162 -0.01576 -0.01413 1.82321 A50 1.91374 -0.00262 -0.00073 -0.01313 -0.01397 1.89977 A51 1.94616 -0.00048 -0.00145 0.00006 -0.00150 1.94466 A52 1.85247 0.00028 0.00040 0.00320 0.00359 1.85607 A53 1.93987 -0.00152 -0.00034 -0.00677 -0.00735 1.93252 A54 1.89092 -0.00015 0.00083 0.00311 0.00399 1.89491 A55 1.89993 0.00042 0.00137 -0.02263 -0.02134 1.87859 A56 1.93387 0.00149 -0.00085 0.02465 0.02388 1.95775 A57 1.96361 -0.00058 0.00085 -0.00581 -0.00499 1.95862 A58 1.84641 0.00036 -0.00099 -0.00030 -0.00136 1.84505 A59 1.96476 -0.00046 0.00088 0.00080 0.00169 1.96645 A60 1.87285 -0.00066 -0.00024 -0.00778 -0.00802 1.86483 A61 1.86967 0.00182 0.00001 0.01343 0.01344 1.88311 A62 1.94566 -0.00056 -0.00058 -0.00126 -0.00181 1.94386 A63 1.83490 -0.00178 -0.00002 -0.00776 -0.00770 1.82719 A64 1.97540 0.00347 -0.00020 0.01694 0.01673 1.99213 A65 1.91932 -0.00063 0.00008 -0.00087 -0.00083 1.91849 A66 1.86809 -0.00162 0.00120 -0.01082 -0.00966 1.85843 A67 1.93011 0.00075 -0.00056 0.00464 0.00409 1.93420 A68 1.93300 -0.00028 -0.00047 -0.00256 -0.00304 1.92996 A69 2.04061 -0.00097 0.00074 -0.01237 -0.01156 2.02905 A70 2.14405 -0.01208 -0.00519 0.00109 -0.00410 2.13995 A71 1.85519 0.00713 0.00362 0.00894 0.01256 1.86775 A72 1.89615 0.00003 0.00065 -0.00538 -0.00473 1.89141 A73 1.91698 0.00101 0.00046 0.00181 0.00223 1.91922 A74 2.21230 -0.00269 -0.00183 0.00495 0.00308 2.21538 A75 1.50547 -0.00026 0.00674 -0.02026 -0.01354 1.49192 A76 2.15269 0.00172 0.00146 -0.00616 -0.00473 2.14796 A77 1.57920 0.00081 -0.00397 0.03353 0.02959 1.60879 A78 1.58018 0.00028 -0.00102 -0.00010 -0.00112 1.57907 A79 2.02673 0.00081 -0.00042 0.00809 0.00768 2.03441 A80 1.91541 0.00041 -0.00004 0.00383 0.00379 1.91920 A81 1.93018 0.00000 0.00008 0.00129 0.00137 1.93154 A82 1.84152 -0.00112 -0.00016 -0.00703 -0.00719 1.83434 A83 1.90688 0.00001 -0.00013 0.00099 0.00085 1.90773 A84 1.93245 0.00040 0.00013 0.00118 0.00131 1.93376 A85 1.93680 0.00028 0.00012 -0.00038 -0.00027 1.93653 A86 1.92141 0.00012 -0.00137 0.00357 0.00218 1.92359 A87 1.91493 -0.00167 0.00075 -0.00326 -0.00239 1.91254 A88 1.88310 -0.00120 0.00315 -0.01625 -0.01314 1.86995 A89 1.91300 -0.00037 -0.00074 -0.00745 -0.00824 1.90476 A90 1.80905 -0.00021 0.00015 -0.00069 -0.00053 1.80851 A91 2.01896 0.00336 -0.00203 0.02392 0.02190 2.04085 A92 1.95141 -0.00131 -0.00046 -0.00787 -0.00832 1.94309 A93 1.93997 -0.00003 -0.00033 0.00610 0.00578 1.94575 A94 1.94260 0.00055 -0.00104 0.00989 0.00884 1.95144 A95 1.81547 0.00026 0.00039 -0.00434 -0.00396 1.81151 A96 1.93330 0.00072 0.00095 0.00166 0.00262 1.93592 A97 1.87585 -0.00018 0.00063 -0.00631 -0.00571 1.87014 A98 1.94714 -0.00027 -0.00056 -0.00163 -0.00218 1.94496 A99 1.90881 0.00004 0.00044 -0.00583 -0.00541 1.90340 A100 1.95498 -0.00006 -0.00100 0.01068 0.00971 1.96469 A101 1.86048 0.00021 -0.00069 0.00862 0.00794 1.86842 A102 1.94310 0.00040 0.00201 -0.00816 -0.00616 1.93694 A103 1.84366 -0.00031 -0.00018 -0.00394 -0.00409 1.83956 A104 1.95825 -0.00057 -0.00112 0.00495 0.00388 1.96212 A105 1.87647 -0.00056 -0.00093 0.00551 0.00451 1.88098 A106 1.93736 0.00104 0.00159 -0.01376 -0.01223 1.92513 A107 1.89933 0.00117 -0.00028 0.01005 0.00968 1.90901 A108 1.95769 -0.00118 -0.00011 -0.00378 -0.00391 1.95378 A109 1.82787 0.00019 0.00090 -0.00241 -0.00147 1.82640 A110 1.83487 0.00114 0.00381 -0.01713 -0.01344 1.82143 A111 1.97330 -0.00456 -0.00350 -0.01138 -0.01495 1.95835 A112 1.92458 0.00070 -0.00106 0.00514 0.00424 1.92882 A113 1.91791 0.00216 0.00041 0.00270 0.00308 1.92100 A114 1.90008 -0.00070 0.00101 0.00432 0.00519 1.90527 A115 1.91083 0.00135 -0.00044 0.01559 0.01510 1.92594 A116 1.93930 0.00231 0.00088 0.00557 0.00643 1.94573 A117 1.87928 0.00143 0.00113 0.00267 0.00380 1.88308 A118 1.89903 0.00093 0.00106 -0.00181 -0.00075 1.89828 A119 1.90155 -0.00228 -0.00171 0.00251 0.00080 1.90235 A120 2.17334 0.00988 0.00077 0.02596 0.02659 2.19993 A121 2.02988 -0.00415 0.00034 -0.01642 -0.01622 2.01366 A122 2.07985 -0.00570 -0.00135 -0.00908 -0.01057 2.06928 A123 2.16947 0.01250 0.00297 0.01905 0.02202 2.19149 A124 1.91781 0.00153 -0.00066 0.01571 0.01504 1.93285 A125 1.92858 0.00058 0.00002 0.00490 0.00489 1.93347 A126 1.82172 -0.00100 0.00096 -0.01233 -0.01136 1.81037 A127 1.93314 -0.00030 0.00092 -0.00751 -0.00664 1.92650 A128 1.92632 -0.00047 -0.00075 0.00062 -0.00010 1.92622 A129 1.93343 -0.00033 -0.00052 -0.00120 -0.00173 1.93171 D1 -0.00352 -0.00003 0.00351 -0.01977 -0.01630 -0.01982 D2 3.09086 0.00029 -0.00045 0.01667 0.01625 3.10712 D3 -3.13971 -0.00101 -0.00113 -0.02729 -0.02832 3.11516 D4 -0.04533 -0.00069 -0.00510 0.00915 0.00423 -0.04109 D5 0.65319 0.00017 -0.00438 0.01131 0.00689 0.66008 D6 -2.49289 0.00098 -0.00060 0.01739 0.01704 -2.47585 D7 1.38400 0.00002 0.03079 -0.14419 -0.11330 1.27070 D8 -1.76930 -0.00299 0.01342 -0.15350 -0.14013 -1.90943 D9 -1.75273 -0.00087 0.02667 -0.15090 -0.12419 -1.87692 D10 1.37715 -0.00388 0.00929 -0.16021 -0.15102 1.22614 D11 1.69942 -0.00005 -0.00369 0.01076 0.00707 1.70649 D12 -0.35537 -0.00010 -0.00392 0.01132 0.00742 -0.34795 D13 -2.39795 -0.00047 -0.00417 0.01639 0.01223 -2.38572 D14 -0.34547 -0.00008 -0.00088 -0.00190 -0.00281 -0.34827 D15 -2.40026 -0.00013 -0.00111 -0.00133 -0.00246 -2.40272 D16 1.84035 -0.00050 -0.00136 0.00373 0.00235 1.84270 D17 -2.40488 0.00073 -0.00135 -0.00002 -0.00136 -2.40624 D18 1.82351 0.00068 -0.00158 0.00055 -0.00101 1.82250 D19 -0.21907 0.00032 -0.00182 0.00561 0.00380 -0.21527 D20 -0.42382 0.00004 0.00295 -0.00018 0.00281 -0.42101 D21 -2.53378 0.00010 0.00511 -0.01080 -0.00568 -2.53947 D22 1.74662 0.00107 0.00553 -0.01279 -0.00723 1.73939 D23 -0.94552 -0.00006 0.00439 -0.00745 -0.00306 -0.94858 D24 1.24298 0.00063 0.00589 -0.01547 -0.00957 1.23341 D25 -3.10742 -0.00055 0.00343 -0.00792 -0.00450 -3.11192 D26 0.90176 0.00009 0.00004 -0.00494 -0.00489 0.89687 D27 2.99295 0.00013 -0.00137 0.00371 0.00237 2.99532 D28 -1.27629 0.00021 -0.00166 0.00405 0.00241 -1.27389 D29 2.95625 -0.00008 -0.00014 -0.00388 -0.00404 2.95222 D30 -1.23574 -0.00004 -0.00156 0.00477 0.00323 -1.23251 D31 0.77820 0.00004 -0.00185 0.00512 0.00327 0.78146 D32 -1.32119 -0.00046 -0.00050 -0.00407 -0.00457 -1.32576 D33 0.77000 -0.00042 -0.00191 0.00459 0.00269 0.77270 D34 2.78394 -0.00034 -0.00220 0.00493 0.00273 2.78667 D35 -0.73455 0.00076 -0.01510 0.06913 0.05404 -0.68051 D36 1.46465 0.00044 -0.01516 0.07102 0.05586 1.52050 D37 -2.79400 0.00036 -0.01520 0.07165 0.05644 -2.73756 D38 -0.76250 -0.00021 -0.00147 0.01550 0.01404 -0.74846 D39 2.42646 -0.00054 0.00256 -0.02135 -0.01870 2.40776 D40 -2.80341 -0.00011 0.00053 0.00106 0.00155 -2.80186 D41 0.38554 -0.00044 0.00455 -0.03579 -0.03119 0.35436 D42 1.41754 0.00005 0.00056 0.00556 0.00610 1.42364 D43 -1.67669 -0.00027 0.00459 -0.03129 -0.02664 -1.70333 D44 1.34107 -0.00015 -0.00192 0.00292 0.00102 1.34209 D45 -0.80604 0.00013 -0.00311 0.00904 0.00591 -0.80013 D46 -2.92151 0.00006 -0.00287 0.01088 0.00802 -2.91349 D47 2.86116 -0.00030 -0.00916 0.03344 0.02435 2.88551 D48 -1.38903 -0.00155 -0.00782 0.02439 0.01650 -1.37253 D49 0.78307 0.00014 -0.00852 0.03281 0.02429 0.80736 D50 -0.06040 -0.00025 -0.01812 0.07330 0.05532 -0.00508 D51 3.09281 0.00275 -0.00070 0.08240 0.08156 -3.10882 D52 -2.91882 -0.00035 0.00439 -0.03397 -0.02958 -2.94840 D53 -0.83758 -0.00042 0.00382 -0.03027 -0.02645 -0.86403 D54 1.30787 -0.00064 0.00366 -0.03231 -0.02866 1.27921 D55 2.99768 0.00163 0.00667 -0.01844 -0.01175 2.98593 D56 0.89245 -0.00066 0.00631 -0.02867 -0.02238 0.87006 D57 -1.21465 0.00025 0.00646 -0.02155 -0.01508 -1.22973 D58 0.89921 0.00153 0.00585 -0.01183 -0.00596 0.89325 D59 -1.20602 -0.00076 0.00549 -0.02207 -0.01660 -1.22262 D60 2.97007 0.00015 0.00564 -0.01495 -0.00929 2.96077 D61 -1.13318 0.00117 0.00342 -0.02043 -0.01701 -1.15019 D62 3.04478 -0.00113 0.00306 -0.03066 -0.02764 3.01714 D63 0.93768 -0.00021 0.00321 -0.02354 -0.02034 0.91734 D64 0.70361 0.00027 -0.00918 0.02705 0.01782 0.72143 D65 -1.39545 0.00022 -0.00869 0.02367 0.01495 -1.38050 D66 2.86422 -0.00057 -0.00867 0.02528 0.01660 2.88082 D67 3.13241 0.00161 0.00967 0.02578 0.03543 -3.11534 D68 0.04260 0.00050 0.00763 0.01329 0.02088 0.06348 D69 1.57626 0.00091 0.01146 -0.00249 0.00896 1.58522 D70 -0.99074 0.00089 0.00596 0.03017 0.03615 -0.95460 D71 2.20263 -0.00022 0.00393 0.01768 0.02160 2.22423 D72 -2.54689 0.00019 0.00776 0.00190 0.00967 -2.53722 D73 1.04244 0.00137 0.00683 0.02543 0.03229 1.07473 D74 -2.04737 0.00025 0.00480 0.01294 0.01774 -2.02963 D75 -0.51371 0.00066 0.00863 -0.00284 0.00582 -0.50789 D76 1.14681 0.00029 -0.00167 -0.00048 -0.00211 1.14470 D77 -0.90890 0.00055 -0.00213 -0.00615 -0.00825 -0.91715 D78 -3.01296 -0.00057 -0.00116 -0.03418 -0.03528 -3.04824 D79 -0.93038 -0.00271 -0.00357 -0.02247 -0.02611 -0.95649 D80 -2.98609 -0.00245 -0.00404 -0.02814 -0.03225 -3.01835 D81 1.19304 -0.00357 -0.00306 -0.05617 -0.05929 1.13375 D82 -3.11676 0.00073 -0.00103 -0.00051 -0.00156 -3.11832 D83 1.11071 0.00100 -0.00150 -0.00618 -0.00770 1.10301 D84 -0.99334 -0.00012 -0.00052 -0.03421 -0.03474 -1.02808 D85 0.36688 0.00218 0.00920 -0.01022 -0.00109 0.36580 D86 -1.70669 -0.00173 0.00923 -0.05060 -0.04138 -1.74808 D87 2.58409 -0.00014 0.00641 -0.02596 -0.01952 2.56456 D88 1.75158 -0.00455 -0.01070 -0.09236 -0.10298 1.64860 D89 -2.48849 -0.00235 -0.01159 -0.06355 -0.07522 -2.56370 D90 -0.46679 -0.00296 -0.00832 -0.07660 -0.08493 -0.55172 D91 0.38551 0.00057 0.00019 0.02198 0.02218 0.40769 D92 2.42511 -0.00032 -0.00025 0.00937 0.00915 2.43426 D93 -1.72910 -0.00105 -0.00111 0.00809 0.00701 -1.72210 D94 2.41792 0.00055 0.00035 0.02777 0.02812 2.44604 D95 -1.82566 -0.00034 -0.00009 0.01517 0.01508 -1.81058 D96 0.30331 -0.00107 -0.00095 0.01389 0.01294 0.31625 D97 -1.76089 0.00251 0.00064 0.04613 0.04670 -1.71419 D98 0.27871 0.00162 0.00020 0.03352 0.03366 0.31237 D99 2.40768 0.00089 -0.00067 0.03224 0.03152 2.43921 D100 1.41804 -0.00237 0.00769 -0.11637 -0.10878 1.30926 D101 -2.71498 -0.00368 0.00658 -0.13628 -0.12952 -2.84450 D102 -0.63727 -0.00271 0.00795 -0.13176 -0.12390 -0.76116 D103 -1.40515 0.00118 -0.00120 -0.00329 -0.00447 -1.40962 D104 0.60814 -0.00010 -0.00059 -0.01024 -0.01088 0.59726 D105 2.71340 -0.00036 -0.00079 -0.01281 -0.01361 2.69979 D106 2.85426 0.00147 -0.00032 0.00503 0.00471 2.85897 D107 -1.41563 0.00019 0.00030 -0.00192 -0.00170 -1.41734 D108 0.68962 -0.00007 0.00009 -0.00449 -0.00443 0.68519 D109 0.76297 0.00151 0.00048 0.00346 0.00398 0.76695 D110 2.77627 0.00023 0.00110 -0.00349 -0.00244 2.77383 D111 -1.40166 -0.00003 0.00089 -0.00606 -0.00517 -1.40683 D112 -1.31745 0.00018 0.00052 0.00277 0.00332 -1.31413 D113 2.79832 -0.00008 -0.00115 0.00004 -0.00114 2.79718 D114 0.75431 -0.00006 -0.00056 0.00205 0.00148 0.75579 D115 2.44579 -0.00244 0.00396 -0.04392 -0.04015 2.40563 D116 -1.74516 -0.00160 0.00492 -0.05802 -0.05291 -1.79807 D117 0.40043 -0.00259 0.00117 -0.04204 -0.04087 0.35956 D118 3.09202 -0.00020 -0.00314 0.01032 0.00721 3.09923 D119 -0.09923 0.00071 -0.00128 0.02269 0.02135 -0.07788 D120 -1.68679 -0.00020 0.00259 0.00086 0.00349 -1.68330 D121 -1.07700 0.00007 -0.00183 0.01090 0.00907 -1.06793 D122 1.02799 0.00035 -0.00196 0.01545 0.01349 1.04148 D123 3.12358 0.00002 -0.00187 0.01150 0.00964 3.13322 D124 -2.62573 -0.00240 0.00699 -0.05119 -0.04417 -2.66989 D125 1.52883 0.00120 0.00868 -0.02887 -0.02017 1.50867 D126 -0.56375 -0.00132 0.00834 -0.05220 -0.04387 -0.60763 D127 1.55074 -0.00095 0.00830 -0.04213 -0.03382 1.51693 D128 -0.57788 0.00265 0.00999 -0.01982 -0.00981 -0.58770 D129 -2.67047 0.00012 0.00965 -0.04315 -0.03352 -2.70399 D130 -0.66281 -0.00322 0.00815 -0.05881 -0.05063 -0.71345 D131 -2.79144 0.00037 0.00983 -0.03649 -0.02663 -2.81807 D132 1.39916 -0.00215 0.00949 -0.05982 -0.05034 1.34882 D133 1.33027 -0.00189 -0.00413 -0.00101 -0.00508 1.32519 D134 -0.78153 -0.00074 -0.00244 0.00134 -0.00111 -0.78264 D135 -2.81825 -0.00236 -0.00083 -0.00775 -0.00851 -2.82675 D136 1.93977 -0.00065 -0.01563 0.04433 0.02872 1.96848 D137 -1.21867 0.00193 -0.00310 0.07623 0.07311 -1.14557 D138 -2.30604 -0.00114 -0.01573 0.04100 0.02528 -2.28075 D139 0.81871 0.00144 -0.00319 0.07290 0.06968 0.88838 D140 -0.21173 0.00013 -0.01766 0.04461 0.02699 -0.18475 D141 2.91301 0.00271 -0.00512 0.07651 0.07138 2.98439 D142 1.75465 -0.00042 0.00252 -0.01448 -0.01194 1.74271 D143 -0.29919 -0.00054 0.00343 -0.02045 -0.01700 -0.31620 D144 -2.33699 -0.00015 0.00398 -0.01830 -0.01431 -2.35130 D145 -0.26572 0.00009 0.00253 -0.00802 -0.00546 -0.27118 D146 -2.31956 -0.00004 0.00344 -0.01399 -0.01052 -2.33008 D147 1.92583 0.00036 0.00398 -0.01185 -0.00783 1.91800 D148 -2.35611 -0.00003 0.00265 -0.01075 -0.00811 -2.36423 D149 1.87323 -0.00016 0.00356 -0.01671 -0.01318 1.86005 D150 -0.16457 0.00024 0.00410 -0.01457 -0.01048 -0.17505 D151 -0.83821 -0.00084 -0.00295 0.01239 0.00946 -0.82875 D152 -2.94090 0.00057 -0.00247 0.02119 0.01875 -2.92214 D153 1.29146 -0.00030 -0.00403 0.02422 0.02019 1.31165 D154 -0.71908 0.00043 -0.00489 0.02164 0.01673 -0.70234 D155 1.46352 -0.00033 -0.00555 0.01990 0.01438 1.47790 D156 -2.84711 0.00025 -0.00425 0.01216 0.00790 -2.83921 D157 0.91686 -0.00083 0.00355 -0.01521 -0.01160 0.90526 D158 3.00457 -0.00009 0.00195 0.00371 0.00571 3.01028 D159 -1.28895 0.00036 0.00331 -0.00317 0.00017 -1.28878 D160 2.99959 -0.00080 0.00334 -0.01786 -0.01449 2.98511 D161 -1.19588 -0.00005 0.00174 0.00106 0.00283 -1.19305 D162 0.79378 0.00040 0.00311 -0.00582 -0.00271 0.79107 D163 -1.28124 -0.00085 0.00376 -0.02179 -0.01801 -1.29925 D164 0.80647 -0.00011 0.00216 -0.00287 -0.00070 0.80578 D165 2.79614 0.00034 0.00352 -0.00975 -0.00624 2.78990 D166 -0.71582 0.00014 -0.00408 0.01386 0.00977 -0.70605 D167 1.47794 0.00005 -0.00404 0.01359 0.00954 1.48748 D168 -2.79248 0.00032 -0.00396 0.01752 0.01358 -2.77890 D169 -2.52035 -0.00077 -0.01222 0.05212 0.03989 -2.48046 D170 -0.47639 -0.00075 -0.00938 0.02534 0.01599 -0.46041 D171 1.60964 0.00054 -0.00816 0.04190 0.03384 1.64348 D172 1.68853 -0.00049 -0.01021 0.03567 0.02540 1.71393 D173 -2.55070 -0.00047 -0.00737 0.00888 0.00149 -2.54921 D174 -0.46467 0.00082 -0.00614 0.02544 0.01935 -0.44532 D175 -0.32559 -0.00077 -0.01106 0.03460 0.02351 -0.30208 D176 1.71837 -0.00075 -0.00823 0.00782 -0.00040 1.71797 D177 -2.47878 0.00054 -0.00700 0.02438 0.01746 -2.46132 D178 1.25982 0.00044 -0.00883 0.06280 0.05404 1.31386 D179 -0.94629 0.00130 -0.00851 0.07000 0.06141 -0.88488 D180 -3.00338 0.00039 -0.00865 0.06137 0.05273 -2.95065 D181 -0.10048 0.00072 0.00611 0.00811 0.01428 -0.08621 D182 3.05841 -0.00195 -0.00671 -0.02459 -0.03136 3.02705 D183 -0.94613 -0.00031 0.00037 0.00200 0.00231 -0.94383 D184 1.19229 0.00072 0.00109 0.00640 0.00753 1.19981 D185 -3.01168 0.00004 0.00103 0.00040 0.00145 -3.01023 Item Value Threshold Converged? Maximum Force 0.012502 0.000450 NO RMS Force 0.001790 0.000300 NO Maximum Displacement 0.790465 0.001800 NO RMS Displacement 0.141926 0.001200 NO Predicted change in Energy=-4.877914D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 22:59:57 2014, MaxMem= 1048576000 cpu: 1.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.194567 0.580880 1.216964 2 6 0 -3.019636 -1.398050 0.434444 3 6 0 -4.213651 -1.590032 -0.552625 4 6 0 -5.536127 -1.071649 0.052653 5 6 0 -5.327939 0.337520 0.553914 6 1 0 -4.329727 -2.665550 -0.728116 7 1 0 -6.284452 -1.099894 -0.743576 8 1 0 -6.072398 1.111622 0.393883 9 1 0 -2.813452 -2.316853 0.981019 10 8 0 -3.259823 -0.413421 1.458598 11 8 0 -1.826857 -0.931722 -0.192749 12 8 0 -3.996227 -1.015276 -1.825515 13 1 0 -3.534615 -0.161682 -1.748885 14 8 0 -6.029195 -1.932432 1.076079 15 1 0 -5.506604 -1.776181 1.877027 16 6 0 -3.740282 1.904613 1.786641 17 8 0 -4.312073 2.420302 2.868582 18 8 0 -2.806633 2.505172 1.279764 19 6 0 -5.396675 1.757030 3.556683 20 1 0 -5.772892 2.503115 4.256029 21 1 0 -6.180598 1.452220 2.863633 22 1 0 -5.013606 0.892565 4.106410 23 6 0 -0.263212 -0.671855 -1.930816 24 6 0 1.071369 -1.141461 0.048878 25 6 0 0.960133 -2.588776 -0.461108 26 6 0 -0.481447 -2.915774 -0.926018 27 6 0 -1.274585 -1.643692 -1.312942 28 1 0 0.328389 -1.184633 -2.701890 29 1 0 1.208959 -3.237909 0.392306 30 1 0 -0.370395 -3.513704 -1.843238 31 1 0 -2.069600 -1.887734 -2.029939 32 1 0 0.466026 -1.028214 0.959858 33 8 0 0.621986 -0.183245 -0.902428 34 8 0 2.384702 -0.803321 0.452963 35 8 0 1.823280 -2.799448 -1.561330 36 1 0 2.734198 -2.862420 -1.203485 37 8 0 -1.227853 -3.612096 0.057375 38 1 0 -0.921500 -4.530922 0.079367 39 6 0 -0.870083 0.599502 -2.545548 40 8 0 0.097562 1.355131 -3.081714 41 8 0 -2.039288 0.929737 -2.533728 42 6 0 -0.324277 2.568811 -3.751726 43 1 0 -0.978963 2.323368 -4.590334 44 1 0 -0.855307 3.227100 -3.059364 45 1 0 0.595981 3.033624 -4.102747 46 6 0 4.000677 0.904191 0.462954 47 6 0 6.219892 0.150347 0.268494 48 6 0 5.789592 -0.513783 -1.087319 49 6 0 4.388680 -1.151678 -0.983155 50 6 0 3.320775 -0.157099 -0.421921 51 1 0 4.354466 1.741892 -0.153107 52 1 0 6.491749 -1.318603 -1.330012 53 1 0 4.093995 -1.472826 -1.982806 54 1 0 2.797701 0.341020 -1.241611 55 1 0 6.897424 -0.499818 0.833513 56 8 0 5.109515 0.321799 1.139831 57 8 0 6.791561 1.420401 0.070120 58 1 0 7.359533 1.372583 -0.717342 59 8 0 5.857374 0.389851 -2.183459 60 1 0 5.529059 1.255551 -1.894846 61 8 0 4.448640 -2.357379 -0.219498 62 1 0 4.536042 -2.132004 0.720371 63 6 0 2.908951 1.532641 1.333410 64 8 0 2.797251 1.416578 2.647401 65 8 0 2.059643 2.173029 0.728332 66 6 0 3.631267 0.589762 3.493349 67 1 0 3.638778 -0.442021 3.138681 68 1 0 4.645851 0.982762 3.538179 69 1 0 3.151083 0.651682 4.469721 70 19 0 -0.428459 1.953278 0.476415 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1491026 0.0541942 0.0499195 Leave Link 202 at Wed Oct 22 22:59:57 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 5912.0737765609 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 Wed Oct 22 22:59:57 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= 9.75D-04 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= 646 648 649 650 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 22:59:58 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 22:59:58 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_input0081-185347/Gau-62841.chk" B after Tr= 0.011773 -0.012051 0.009568 Rot= 0.999995 -0.002015 -0.002317 0.000524 Ang= -0.36 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= -2771.78942414585 Leave Link 401 at Wed Oct 22 23:00:10 2014, MaxMem= 1048576000 cpu: 93.2 (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= 860000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.88410062167 DIIS: error= 4.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.88410062167 IErMin= 1 ErrMin= 4.50D-03 ErrMax= 4.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-02 BMatP= 4.47D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.910 Goal= None Shift= 0.000 GapD= 0.910 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.23D-04 MaxDP=2.89D-02 OVMax= 4.77D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.23D-04 CP: 9.99D-01 E= -2771.96199165114 Delta-E= -0.077891029468 Rises=F Damp=F DIIS: error= 5.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.96199165114 IErMin= 2 ErrMin= 5.31D-04 ErrMax= 5.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-04 BMatP= 4.47D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.31D-03 Coeff-Com: -0.471D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.468D-01 0.105D+01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=9.87D-05 MaxDP=6.56D-03 DE=-7.79D-02 OVMax= 7.66D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.39D-05 CP: 9.99D-01 1.06D+00 E= -2771.96213366040 Delta-E= -0.000142009261 Rises=F Damp=F DIIS: error= 7.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.96213366040 IErMin= 2 ErrMin= 5.31D-04 ErrMax= 7.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 8.79D-04 IDIUse=3 WtCom= 2.72D-01 WtEn= 7.28D-01 Coeff-Com: -0.417D-01 0.605D+00 0.437D+00 Coeff-En: 0.000D+00 0.451D+00 0.549D+00 Coeff: -0.113D-01 0.493D+00 0.519D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.73D-05 MaxDP=6.56D-03 DE=-1.42D-04 OVMax= 1.13D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.91D-05 CP: 9.99D-01 1.07D+00 4.22D-01 E= -2771.96282086739 Delta-E= -0.000687206995 Rises=F Damp=F DIIS: error= 3.94D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.96282086739 IErMin= 4 ErrMin= 3.94D-04 ErrMax= 3.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-04 BMatP= 8.79D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03 Coeff-Com: -0.176D-01 0.207D+00 0.360D+00 0.451D+00 Coeff-En: 0.000D+00 0.000D+00 0.272D+00 0.728D+00 Coeff: -0.175D-01 0.206D+00 0.360D+00 0.452D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=3.18D-03 DE=-6.87D-04 OVMax= 5.29D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 9.99D-01 1.08D+00 5.60D-01 5.07D-01 E= -2771.96311946318 Delta-E= -0.000298595791 Rises=F Damp=F DIIS: error= 6.70D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.96311946318 IErMin= 5 ErrMin= 6.70D-05 ErrMax= 6.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 4.08D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D-02 0.637D-01 0.174D+00 0.274D+00 0.495D+00 Coeff: -0.628D-02 0.637D-01 0.174D+00 0.274D+00 0.495D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=5.79D-06 MaxDP=5.90D-04 DE=-2.99D-04 OVMax= 6.80D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.57D-06 CP: 9.99D-01 1.08D+00 5.74D-01 5.59D-01 6.63D-01 E= -2771.96313096013 Delta-E= -0.000011496946 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.96313096013 IErMin= 6 ErrMin= 1.94D-05 ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-07 BMatP= 1.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.743D-03 0.329D-02 0.372D-01 0.754D-01 0.240D+00 0.645D+00 Coeff: -0.743D-03 0.329D-02 0.372D-01 0.754D-01 0.240D+00 0.645D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=1.12D-04 DE=-1.15D-05 OVMax= 1.76D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 9.99D-01 1.08D+00 5.79D-01 5.69D-01 7.07D-01 CP: 7.37D-01 E= -2771.96313156090 Delta-E= -0.000000600774 Rises=F Damp=F DIIS: error= 6.80D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.96313156090 IErMin= 7 ErrMin= 6.80D-06 ErrMax= 6.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 9.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-03-0.517D-02 0.317D-02 0.152D-01 0.855D-01 0.364D+00 Coeff-Com: 0.537D+00 Coeff: 0.238D-03-0.517D-02 0.317D-02 0.152D-01 0.855D-01 0.364D+00 Coeff: 0.537D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.01D-07 MaxDP=4.37D-05 DE=-6.01D-07 OVMax= 7.75D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.68D-07 CP: 9.99D-01 1.08D+00 5.78D-01 5.70D-01 7.19D-01 CP: 7.87D-01 6.38D-01 E= -2771.96313167729 Delta-E= -0.000000116390 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.96313167729 IErMin= 8 ErrMin= 2.23D-06 ErrMax= 2.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-03-0.306D-02-0.143D-02 0.192D-02 0.259D-01 0.144D+00 Coeff-Com: 0.298D+00 0.535D+00 Coeff: 0.183D-03-0.306D-02-0.143D-02 0.192D-02 0.259D-01 0.144D+00 Coeff: 0.298D+00 0.535D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=2.26D-05 DE=-1.16D-07 OVMax= 3.62D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 9.99D-01 1.08D+00 5.78D-01 5.70D-01 7.21D-01 CP: 7.97D-01 6.68D-01 6.53D-01 E= -2771.96313168659 Delta-E= -0.000000009291 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.96313168659 IErMin= 9 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-09 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.805D-04-0.112D-02-0.155D-02-0.152D-02 0.131D-02 0.273D-01 Coeff-Com: 0.984D-01 0.365D+00 0.512D+00 Coeff: 0.805D-04-0.112D-02-0.155D-02-0.152D-02 0.131D-02 0.273D-01 Coeff: 0.984D-01 0.365D+00 0.512D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=8.84D-08 MaxDP=9.49D-06 DE=-9.29D-09 OVMax= 1.45D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.55D-08 CP: 9.99D-01 1.08D+00 5.78D-01 5.71D-01 7.21D-01 CP: 8.00D-01 6.85D-01 7.48D-01 6.72D-01 E= -2771.96313168943 Delta-E= -0.000000002841 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.96313168943 IErMin=10 ErrMin= 2.88D-07 ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 3.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-04-0.189D-03-0.599D-03-0.983D-03-0.237D-02-0.325D-02 Coeff-Com: 0.151D-01 0.125D+00 0.259D+00 0.608D+00 Coeff: 0.184D-04-0.189D-03-0.599D-03-0.983D-03-0.237D-02-0.325D-02 Coeff: 0.151D-01 0.125D+00 0.259D+00 0.608D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.65D-08 MaxDP=1.63D-06 DE=-2.84D-09 OVMax= 2.79D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 9.99D-01 1.08D+00 5.78D-01 5.71D-01 7.21D-01 CP: 8.00D-01 6.89D-01 7.69D-01 7.24D-01 7.43D-01 E= -2771.96313168958 Delta-E= -0.000000000149 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.96313168958 IErMin=11 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-11 BMatP= 2.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D-06 0.373D-04-0.156D-03-0.392D-03-0.158D-02-0.549D-02 Coeff-Com: -0.350D-02 0.298D-01 0.898D-01 0.362D+00 0.529D+00 Coeff: 0.441D-06 0.373D-04-0.156D-03-0.392D-03-0.158D-02-0.549D-02 Coeff: -0.350D-02 0.298D-01 0.898D-01 0.362D+00 0.529D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=8.62D-07 DE=-1.49D-10 OVMax= 2.03D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.46D-09 CP: 9.99D-01 1.08D+00 5.78D-01 5.71D-01 7.21D-01 CP: 8.01D-01 6.90D-01 7.73D-01 7.35D-01 7.93D-01 CP: 6.52D-01 E= -2771.96313168957 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 5.02D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2771.96313168958 IErMin=12 ErrMin= 5.02D-08 ErrMax= 5.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-12 BMatP= 4.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-05 0.454D-04-0.155D-04-0.104D-03-0.613D-03-0.277D-02 Coeff-Com: -0.408D-02 0.172D-03 0.158D-01 0.122D+00 0.296D+00 0.574D+00 Coeff: -0.199D-05 0.454D-04-0.155D-04-0.104D-03-0.613D-03-0.277D-02 Coeff: -0.408D-02 0.172D-03 0.158D-01 0.122D+00 0.296D+00 0.574D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.19D-09 MaxDP=4.05D-07 DE= 1.09D-11 OVMax= 1.03D-06 SCF Done: E(RB3LYP) = -2771.96313169 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0072 KE= 2.752242643835D+03 PE=-1.830402216035D+04 EE= 6.867742608262D+03 Leave Link 502 at Wed Oct 22 23:03:28 2014, MaxMem= 1048576000 cpu: 1576.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 23:03:28 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 Wed Oct 22 23:03:29 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Oct 22 23:04:20 2014, MaxMem= 1048576000 cpu: 413.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.92712124D-01 4.13775897D-01 1.10534417D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321038 -0.001742040 0.002434043 2 6 -0.000766180 0.000712191 0.000570156 3 6 0.000172711 -0.002846386 -0.001697421 4 6 -0.000739781 0.000049871 -0.001712437 5 6 -0.000886191 0.000470372 0.000229488 6 1 0.000219855 0.001005270 0.001035872 7 1 0.001139922 0.000135895 0.000502320 8 1 0.000761100 -0.000227516 0.000363423 9 1 -0.000311975 0.001062464 0.000066037 10 8 -0.000141912 0.003464922 -0.003255190 11 8 -0.000338992 -0.001063398 0.000187749 12 8 -0.003622095 0.001578186 0.000751145 13 1 0.000732448 0.001134574 -0.001147592 14 8 -0.000795832 -0.000541720 0.000012919 15 1 0.000433342 -0.000251722 0.001518428 16 6 0.002014020 0.000303226 0.001368706 17 8 -0.003477126 -0.000269043 -0.003044120 18 8 0.001997748 -0.001606260 -0.001043826 19 6 0.000285472 0.000123620 0.001739684 20 1 -0.000512369 -0.000693084 0.000086065 21 1 -0.000462258 0.000411581 0.000956280 22 1 -0.000424655 -0.000193766 -0.000250420 23 6 -0.001293298 0.000709368 -0.000162403 24 6 0.000726221 0.000303030 0.000275900 25 6 0.000400373 0.002969398 0.003124268 26 6 -0.001883786 0.001806619 -0.000457890 27 6 0.000533656 -0.000636081 -0.005207496 28 1 -0.001715492 0.000399559 0.000728141 29 1 0.000578587 -0.000611914 -0.001956586 30 1 -0.000116119 0.000501903 0.001109945 31 1 0.003487872 0.000904363 0.002812562 32 1 0.001484601 -0.002720671 -0.000818390 33 8 0.000506718 -0.000152669 -0.001892935 34 8 0.000370438 -0.002919199 0.001506462 35 8 0.006558523 -0.001287329 0.001979011 36 1 -0.003431982 -0.002542681 0.000475927 37 8 -0.000883642 0.000576496 -0.000113807 38 1 0.000111320 -0.001272643 0.000397172 39 6 0.002546881 0.002777655 -0.002045008 40 8 0.000235102 -0.002310951 -0.000424621 41 8 -0.001541193 -0.002435681 0.002033231 42 6 0.000205625 -0.000204153 -0.000158080 43 1 -0.000163226 -0.000053617 0.000135719 44 1 0.000133477 -0.000161265 0.000079094 45 1 -0.000262140 0.000001972 0.000123481 46 6 0.004458960 0.002770119 -0.002362718 47 6 0.000509435 0.000196784 0.001484699 48 6 0.000345580 -0.000235794 -0.001232592 49 6 0.000928650 -0.001131767 0.005675921 50 6 -0.002504125 0.000146575 -0.004048744 51 1 0.000127635 -0.000859302 0.001012853 52 1 -0.001107919 0.000818107 0.000443361 53 1 0.001031334 0.001824796 -0.001564207 54 1 -0.000730954 -0.001907490 0.001500071 55 1 -0.000626288 -0.000494233 -0.000717599 56 8 -0.003298059 0.000363615 0.002210054 57 8 -0.000797100 -0.001297007 -0.001028454 58 1 0.000756822 0.000550230 -0.001025809 59 8 0.001224770 0.000848607 0.000879885 60 1 -0.000200767 0.001352327 -0.000439080 61 8 -0.001687398 -0.001186367 -0.003880843 62 1 -0.002123631 0.001468005 0.000517898 63 6 0.001735801 -0.000398863 0.001300691 64 8 0.000091670 0.000139215 -0.002116804 65 8 0.003926747 0.002949702 0.002389292 66 6 0.000768476 -0.000769690 0.000739105 67 1 -0.000466166 0.000663167 -0.000475138 68 1 0.000168287 0.000385056 -0.000328283 69 1 0.000870022 -0.000519657 0.000388238 70 19 -0.005588590 -0.000334884 -0.000536803 ------------------------------------------------------------------- Cartesian Forces: Max 0.006558523 RMS 0.001658795 Leave Link 716 at Wed Oct 22 23:04:20 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017787648 RMS 0.002987619 Search for a local minimum. Step number 15 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29876D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -4.93D-04 DEPred=-4.88D-03 R= 1.01D-01 Trust test= 1.01D-01 RLast= 5.18D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00308 0.00326 0.00425 0.00470 Eigenvalues --- 0.00508 0.00603 0.00829 0.00851 0.01085 Eigenvalues --- 0.01191 0.01289 0.01418 0.01456 0.01480 Eigenvalues --- 0.01516 0.01557 0.01568 0.01579 0.01583 Eigenvalues --- 0.01650 0.01653 0.01672 0.01683 0.01787 Eigenvalues --- 0.01932 0.01960 0.02116 0.02169 0.02215 Eigenvalues --- 0.02548 0.02741 0.02907 0.03057 0.03291 Eigenvalues --- 0.03369 0.03567 0.03793 0.04021 0.04438 Eigenvalues --- 0.04466 0.04522 0.04579 0.04630 0.04663 Eigenvalues --- 0.04743 0.04860 0.04890 0.05048 0.05112 Eigenvalues --- 0.05253 0.05320 0.05455 0.05643 0.05860 Eigenvalues --- 0.06067 0.06135 0.06322 0.06456 0.06593 Eigenvalues --- 0.06801 0.06952 0.07012 0.07199 0.07263 Eigenvalues --- 0.07457 0.07541 0.07593 0.08027 0.08213 Eigenvalues --- 0.09500 0.09671 0.10209 0.10240 0.10299 Eigenvalues --- 0.10442 0.10572 0.10789 0.10883 0.10950 Eigenvalues --- 0.11296 0.11659 0.12205 0.12814 0.12936 Eigenvalues --- 0.13300 0.14756 0.15337 0.15725 0.15881 Eigenvalues --- 0.15892 0.15927 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16011 0.16017 0.16071 0.16314 Eigenvalues --- 0.16573 0.17251 0.17592 0.18058 0.18336 Eigenvalues --- 0.18800 0.19279 0.19752 0.20187 0.20562 Eigenvalues --- 0.20807 0.20978 0.21859 0.22654 0.23638 Eigenvalues --- 0.24272 0.24628 0.24701 0.24820 0.24945 Eigenvalues --- 0.24979 0.24996 0.25144 0.25338 0.25397 Eigenvalues --- 0.25884 0.25950 0.26130 0.26315 0.26719 Eigenvalues --- 0.27181 0.27592 0.28248 0.28580 0.29059 Eigenvalues --- 0.29457 0.30764 0.30889 0.31375 0.31450 Eigenvalues --- 0.31492 0.31614 0.31728 0.31792 0.31849 Eigenvalues --- 0.31929 0.31945 0.32001 0.32053 0.32092 Eigenvalues --- 0.32820 0.34002 0.34030 0.34084 0.34101 Eigenvalues --- 0.34195 0.34214 0.34219 0.34337 0.34392 Eigenvalues --- 0.34402 0.37600 0.39107 0.39435 0.40329 Eigenvalues --- 0.41695 0.41954 0.42270 0.42458 0.42820 Eigenvalues --- 0.43578 0.43767 0.43981 0.44306 0.44328 Eigenvalues --- 0.44920 0.45201 0.45455 0.45622 0.45941 Eigenvalues --- 0.47009 0.47992 0.51576 0.52929 0.53754 Eigenvalues --- 0.54913 0.56118 0.57399 0.57554 0.57617 Eigenvalues --- 0.57722 0.57947 0.58122 0.75997 0.95604 Eigenvalues --- 0.96880 0.98352 1.57997 2.73757 RFO step: Lambda=-5.99027736D-03 EMin= 2.51191486D-03 Quartic linear search produced a step of -0.47466. Iteration 1 RMS(Cart)= 0.19111953 RMS(Int)= 0.00746532 Iteration 2 RMS(Cart)= 0.03053302 RMS(Int)= 0.00015695 Iteration 3 RMS(Cart)= 0.00042327 RMS(Int)= 0.00006026 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006026 ITry= 1 IFail=0 DXMaxC= 9.29D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52361 -0.00060 -0.00158 0.00200 0.00043 2.52404 R2 2.61901 -0.00258 -0.00096 -0.00347 -0.00440 2.61461 R3 2.85541 -0.00193 0.00230 -0.00828 -0.00598 2.84944 R4 2.94993 0.00268 0.00092 0.00147 0.00237 2.95230 R5 2.05751 -0.00092 -0.00221 0.00406 0.00185 2.05936 R6 2.72283 0.00022 0.00322 -0.00659 -0.00338 2.71945 R7 2.69480 0.00248 -0.00434 0.00759 0.00325 2.69805 R8 2.91779 -0.00017 0.00092 0.00095 0.00187 2.91966 R9 2.07096 -0.00118 -0.00352 0.00561 0.00209 2.07305 R10 2.67105 0.00102 0.00081 -0.00080 0.00001 2.67106 R11 2.85365 -0.00046 0.00205 -0.00320 -0.00117 2.85248 R12 2.06557 -0.00115 -0.00298 0.00481 0.00184 2.06741 R13 2.69342 0.00170 0.00037 0.00054 0.00090 2.69432 R14 2.05195 -0.00074 -0.00159 0.00231 0.00072 2.05267 R15 2.71670 0.00193 -0.00026 0.00224 0.00199 2.71869 R16 1.83953 0.00125 0.00137 -0.00246 -0.00109 1.83844 R17 1.83121 0.00145 0.00174 -0.00207 -0.00033 1.83089 R18 2.50948 0.00131 -0.00129 0.00039 -0.00090 2.50858 R19 2.30616 0.00117 -0.00005 0.00425 0.00419 2.31036 R20 2.73180 0.00219 0.00528 -0.00515 0.00012 2.73192 R21 2.05908 -0.00024 -0.00048 0.00023 -0.00024 2.05884 R22 2.05951 -0.00039 -0.00051 0.00074 0.00023 2.05974 R23 2.06685 -0.00013 -0.00061 0.00130 0.00069 2.06754 R24 2.89635 -0.00207 -0.00632 0.00326 -0.00307 2.89328 R25 2.07654 -0.00162 -0.00217 0.00189 -0.00029 2.07625 R26 2.72533 0.00747 -0.00096 0.00231 0.00134 2.72667 R27 2.90461 -0.00019 -0.00312 0.00149 -0.00163 2.90298 R28 2.90746 -0.00078 -0.00406 -0.00053 -0.00459 2.90288 R29 2.07797 -0.00177 -0.00315 0.00467 0.00151 2.07948 R30 2.68920 0.00664 0.00540 -0.00559 -0.00020 2.68900 R31 2.67412 0.00440 -0.00104 -0.01084 -0.01189 2.66224 R32 2.92830 0.00128 0.00556 0.00003 0.00560 2.93390 R33 2.08008 -0.00102 -0.00370 0.00650 0.00280 2.08287 R34 2.67240 0.00057 0.00236 0.00019 0.00255 2.67495 R35 2.92570 -0.00157 -0.00159 0.00780 0.00622 2.93193 R36 2.07968 -0.00121 -0.00275 0.00383 0.00108 2.08076 R37 2.67851 0.00095 0.00000 0.00151 0.00151 2.68003 R38 2.07499 -0.00456 -0.00808 0.00946 0.00137 2.07636 R39 2.71178 0.00518 0.00462 -0.01471 -0.01009 2.70169 R40 1.85327 -0.00285 -0.00239 0.00050 -0.00189 1.85138 R41 1.83077 0.00125 0.00169 -0.00219 -0.00051 1.83026 R42 2.53166 -0.00133 -0.00111 0.00282 0.00172 2.53337 R43 2.29602 0.00084 -0.00070 0.00192 0.00122 2.29725 R44 6.31293 -0.00136 -0.04059 0.06995 0.02936 6.34229 R45 2.73840 -0.00041 0.00237 -0.00404 -0.00167 2.73672 R46 2.06328 0.00001 -0.00017 0.00033 0.00016 2.06344 R47 2.06552 -0.00012 -0.00048 0.00067 0.00019 2.06571 R48 2.05810 -0.00026 -0.00048 0.00043 -0.00005 2.05806 R49 2.91018 0.01139 0.00517 -0.00075 0.00442 2.91460 R50 2.07564 -0.00118 -0.00459 0.00697 0.00238 2.07802 R51 2.69037 -0.00106 0.00224 -0.00581 -0.00353 2.68683 R52 2.89351 -0.00297 -0.00122 0.01333 0.01211 2.90562 R53 2.96660 -0.00402 0.00242 -0.00997 -0.00756 2.95904 R54 2.07096 -0.00046 -0.00220 0.00499 0.00279 2.07375 R55 2.68684 -0.00020 0.00074 -0.00124 -0.00049 2.68635 R56 2.65854 -0.00040 -0.00020 0.00077 0.00057 2.65911 R57 2.91552 -0.00097 0.00300 -0.00151 0.00148 2.91700 R58 2.06980 -0.00141 -0.00303 0.00430 0.00127 2.07107 R59 2.68758 0.00110 0.00030 0.00035 0.00066 2.68824 R60 2.95462 -0.00147 -0.00529 0.00278 -0.00254 2.95209 R61 2.06082 0.00062 -0.00230 0.00871 0.00641 2.06723 R62 2.69939 -0.00219 -0.00393 0.00348 -0.00045 2.69894 R63 2.06458 -0.00165 -0.00503 0.00814 0.00312 2.06770 R64 1.83700 0.00125 0.00171 -0.00197 -0.00027 1.83673 R65 1.83267 0.00114 0.00190 -0.00284 -0.00094 1.83173 R66 1.83390 0.00065 0.00179 -0.00305 -0.00126 1.83264 R67 2.50167 -0.00189 -0.00467 0.00737 0.00270 2.50437 R68 2.31253 -0.00236 0.00186 0.00018 0.00204 2.31458 R69 2.73510 0.00109 0.00129 0.00193 0.00322 2.73833 R70 2.06181 -0.00048 -0.00093 0.00098 0.00005 2.06186 R71 2.05784 0.00028 0.00003 -0.00123 -0.00120 2.05664 R72 2.05947 -0.00006 -0.00044 0.00110 0.00066 2.06012 A1 2.12731 0.00047 0.00051 0.00371 0.00414 2.13146 A2 2.21679 -0.00061 0.01261 -0.01622 -0.00373 2.21306 A3 1.93907 0.00014 -0.01312 0.01233 -0.00092 1.93815 A4 1.93745 -0.00007 -0.00116 -0.00278 -0.00392 1.93353 A5 1.98885 -0.00209 -0.00254 0.00610 0.00352 1.99237 A6 1.98438 0.00469 0.00575 0.00200 0.00775 1.99212 A7 1.82494 0.00026 -0.00172 -0.00626 -0.00796 1.81699 A8 1.91596 -0.00305 0.00037 -0.00076 -0.00038 1.91558 A9 1.80142 -0.00020 -0.00126 0.00126 -0.00005 1.80137 A10 1.94547 -0.00001 0.00009 -0.00423 -0.00415 1.94132 A11 1.87860 -0.00057 -0.00057 -0.00215 -0.00273 1.87587 A12 1.98424 0.00258 0.00178 0.00808 0.00984 1.99408 A13 1.87711 -0.00020 0.00038 -0.00281 -0.00245 1.87465 A14 1.92651 -0.00247 -0.00291 0.00018 -0.00271 1.92380 A15 1.84539 0.00063 0.00132 0.00052 0.00183 1.84722 A16 1.90217 0.00036 -0.00052 -0.00185 -0.00237 1.89980 A17 1.86727 -0.00061 -0.00431 0.00285 -0.00147 1.86580 A18 1.95522 0.00035 0.00228 0.00092 0.00322 1.95844 A19 1.93938 0.00030 -0.00059 0.00024 -0.00032 1.93906 A20 1.95295 -0.00060 0.00175 -0.00111 0.00063 1.95358 A21 1.84482 0.00019 0.00112 -0.00080 0.00031 1.84514 A22 2.03966 -0.00067 -0.00169 0.00073 -0.00089 2.03877 A23 2.12366 -0.00015 -0.00153 0.00064 -0.00081 2.12285 A24 2.11978 0.00081 0.00278 -0.00112 0.00174 2.12152 A25 2.07005 0.00170 0.00213 -0.00267 -0.00051 2.06954 A26 2.09680 0.00082 0.00516 0.00196 0.00712 2.10392 A27 1.93759 0.00228 -0.00035 0.00976 0.00941 1.94700 A28 1.88552 0.00124 0.00308 -0.00164 0.00144 1.88696 A29 2.11521 -0.00138 -0.00321 -0.00399 -0.00766 2.10755 A30 2.09964 -0.00169 -0.00215 -0.00374 -0.00634 2.09331 A31 2.06771 0.00308 0.00563 0.00538 0.01054 2.07825 A32 2.13257 0.00374 0.00024 0.00213 0.00237 2.13494 A33 1.82388 0.00095 0.00158 0.00124 0.00283 1.82671 A34 1.94475 0.00090 -0.00115 0.00302 0.00187 1.94662 A35 1.91677 0.00027 0.00065 -0.00219 -0.00154 1.91522 A36 1.92975 -0.00112 -0.00154 -0.00132 -0.00285 1.92690 A37 1.91721 -0.00041 -0.00064 0.00154 0.00091 1.91812 A38 1.92889 -0.00052 0.00108 -0.00211 -0.00103 1.92787 A39 1.92011 0.00310 -0.00324 -0.00168 -0.00496 1.91515 A40 1.90962 0.00226 0.00076 0.00626 0.00708 1.91671 A41 2.00994 -0.00874 0.00319 -0.00739 -0.00422 2.00572 A42 1.90500 -0.00523 0.00347 -0.00098 0.00249 1.90750 A43 1.89432 0.00020 0.00205 -0.00495 -0.00293 1.89139 A44 1.82069 0.00847 -0.00612 0.00939 0.00324 1.82393 A45 1.90889 -0.00236 -0.01516 0.01339 -0.00193 1.90696 A46 1.97034 0.00090 0.00153 0.00552 0.00703 1.97737 A47 1.96767 -0.01436 0.00181 -0.00654 -0.00474 1.96292 A48 1.88665 0.00022 -0.00164 0.02479 0.02319 1.90983 A49 1.82321 0.00608 0.00671 -0.00772 -0.00092 1.82229 A50 1.89977 0.01036 0.00663 -0.02880 -0.02213 1.87764 A51 1.94466 0.00066 0.00071 -0.00575 -0.00496 1.93970 A52 1.85607 0.00009 -0.00171 0.00442 0.00268 1.85875 A53 1.93252 0.00153 0.00349 0.00009 0.00370 1.93622 A54 1.89491 0.00032 -0.00189 -0.00042 -0.00235 1.89255 A55 1.87859 -0.00004 0.01013 -0.00400 0.00618 1.88477 A56 1.95775 -0.00260 -0.01133 0.00567 -0.00569 1.95206 A57 1.95862 0.00281 0.00237 0.00578 0.00813 1.96676 A58 1.84505 -0.00210 0.00065 -0.00924 -0.00854 1.83651 A59 1.96645 0.00094 -0.00080 0.00509 0.00414 1.97059 A60 1.86483 -0.00048 0.00381 -0.00941 -0.00558 1.85925 A61 1.88311 -0.00163 -0.00638 0.01412 0.00767 1.89078 A62 1.94386 0.00046 0.00086 -0.00789 -0.00702 1.93683 A63 1.82719 -0.00011 0.00366 -0.01097 -0.00731 1.81988 A64 1.99213 0.00110 -0.00794 0.02510 0.01719 2.00932 A65 1.91849 -0.00072 0.00039 -0.00439 -0.00400 1.91449 A66 1.85843 0.00031 0.00459 -0.00771 -0.00314 1.85530 A67 1.93420 0.00065 -0.00194 0.00344 0.00146 1.93566 A68 1.92996 -0.00111 0.00144 -0.00582 -0.00437 1.92559 A69 2.02905 -0.00252 0.00549 -0.00743 -0.00187 2.02718 A70 2.13995 0.00156 0.00195 -0.02577 -0.02382 2.11613 A71 1.86775 -0.00243 -0.00596 0.02289 0.01693 1.88467 A72 1.89141 0.00087 0.00225 -0.00047 0.00178 1.89319 A73 1.91922 -0.00037 -0.00106 0.00169 0.00061 1.91983 A74 2.21538 -0.00332 -0.00146 -0.00902 -0.01051 2.20487 A75 1.49192 0.00562 0.00643 -0.00426 0.00219 1.49411 A76 2.14796 0.00376 0.00225 0.00811 0.01033 2.15830 A77 1.60879 0.00428 -0.01404 0.02916 0.01509 1.62388 A78 1.57907 -0.00741 0.00053 -0.00271 -0.00223 1.57683 A79 2.03441 -0.00110 -0.00364 0.00469 0.00105 2.03546 A80 1.91920 -0.00005 -0.00180 0.00292 0.00112 1.92033 A81 1.93154 -0.00037 -0.00065 -0.00014 -0.00079 1.93075 A82 1.83434 0.00025 0.00341 -0.00956 -0.00615 1.82819 A83 1.90773 0.00004 -0.00041 0.00137 0.00096 1.90869 A84 1.93376 0.00016 -0.00062 0.00350 0.00287 1.93663 A85 1.93653 -0.00003 0.00013 0.00166 0.00178 1.93831 A86 1.92359 -0.00100 -0.00103 0.00420 0.00315 1.92674 A87 1.91254 -0.00129 0.00114 -0.01241 -0.01134 1.90120 A88 1.86995 0.01228 0.00624 -0.00174 0.00451 1.87447 A89 1.90476 0.00193 0.00391 -0.00201 0.00194 1.90670 A90 1.80851 -0.00201 0.00025 0.00346 0.00369 1.81221 A91 2.04085 -0.00968 -0.01039 0.00957 -0.00082 2.04003 A92 1.94309 -0.00020 0.00395 -0.01001 -0.00604 1.93705 A93 1.94575 0.00110 -0.00274 0.00364 0.00082 1.94657 A94 1.95144 -0.00248 -0.00420 -0.00139 -0.00556 1.94588 A95 1.81151 -0.00012 0.00188 0.00067 0.00256 1.81407 A96 1.93592 0.00122 -0.00124 0.00864 0.00736 1.94328 A97 1.87014 0.00074 0.00271 -0.00090 0.00186 1.87200 A98 1.94496 -0.00031 0.00103 0.00151 0.00246 1.94742 A99 1.90340 0.00002 0.00257 -0.00255 0.00005 1.90345 A100 1.96469 -0.00120 -0.00461 -0.00048 -0.00509 1.95960 A101 1.86842 -0.00077 -0.00377 0.00297 -0.00077 1.86765 A102 1.93694 0.00210 0.00293 0.00271 0.00568 1.94261 A103 1.83956 0.00016 0.00194 -0.00444 -0.00253 1.83703 A104 1.96212 0.00406 -0.00184 0.00599 0.00406 1.96619 A105 1.88098 -0.00217 -0.00214 -0.01036 -0.01242 1.86856 A106 1.92513 0.00131 0.00580 0.00598 0.01186 1.93698 A107 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0.00420 0.00019 0.04652 0.04670 1.76467 D177 -2.46132 0.00485 -0.00829 0.08245 0.07411 -2.38721 D178 1.31386 0.00315 -0.02565 0.06564 0.03991 1.35377 D179 -0.88488 -0.00088 -0.02915 0.06073 0.03166 -0.85322 D180 -2.95065 0.00150 -0.02503 0.05620 0.03116 -2.91949 D181 -0.08621 -0.00083 -0.00678 0.02563 0.01881 -0.06740 D182 3.02705 0.00206 0.01488 -0.04306 -0.02813 2.99892 D183 -0.94383 0.00038 -0.00109 -0.00290 -0.00397 -0.94780 D184 1.19981 -0.00067 -0.00357 0.00212 -0.00147 1.19835 D185 -3.01023 -0.00012 -0.00069 -0.00266 -0.00336 -3.01359 Item Value Threshold Converged? Maximum Force 0.017788 0.000450 NO RMS Force 0.002988 0.000300 NO Maximum Displacement 0.929426 0.001800 NO RMS Displacement 0.215252 0.001200 NO Predicted change in Energy=-5.653446D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:04:21 2014, MaxMem= 1048576000 cpu: 1.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.252271 0.605512 1.153367 2 6 0 -3.024664 -1.372158 0.466489 3 6 0 -4.201636 -1.632181 -0.527429 4 6 0 -5.542665 -1.125303 0.048594 5 6 0 -5.372998 0.308046 0.490432 6 1 0 -4.289592 -2.717940 -0.657154 7 1 0 -6.283498 -1.205453 -0.752428 8 1 0 -6.131111 1.058990 0.287375 9 1 0 -2.819053 -2.260537 1.063224 10 8 0 -3.292906 -0.348758 1.442002 11 8 0 -1.822326 -0.921047 -0.157489 12 8 0 -3.995383 -1.104420 -1.822343 13 1 0 -3.543008 -0.243753 -1.789652 14 8 0 -6.023688 -1.954508 1.103992 15 1 0 -5.514683 -1.750971 1.902856 16 6 0 -3.825550 1.967115 1.640786 17 8 0 -4.461013 2.558454 2.645137 18 8 0 -2.823053 2.493633 1.179809 19 6 0 -5.592051 1.950406 3.309212 20 1 0 -5.995131 2.738359 3.944543 21 1 0 -6.344005 1.616940 2.594093 22 1 0 -5.252113 1.112610 3.925314 23 6 0 -0.213809 -0.710354 -1.851062 24 6 0 1.104015 -1.116795 0.152579 25 6 0 1.012965 -2.578035 -0.312396 26 6 0 -0.423673 -2.925963 -0.787193 27 6 0 -1.227430 -1.674568 -1.228967 28 1 0 0.388715 -1.239419 -2.602201 29 1 0 1.250516 -3.201153 0.565192 30 1 0 -0.288607 -3.545375 -1.687466 31 1 0 -2.000239 -1.955028 -1.957933 32 1 0 0.515267 -0.991652 1.073785 33 8 0 0.655549 -0.185959 -0.825799 34 8 0 2.413334 -0.749546 0.520708 35 8 0 1.900143 -2.822850 -1.387892 36 1 0 2.809382 -2.867568 -1.025798 37 8 0 -1.177785 -3.616460 0.195582 38 1 0 -0.858319 -4.529613 0.241973 39 6 0 -0.825509 0.534869 -2.510705 40 8 0 0.137701 1.269287 -3.085227 41 8 0 -2.000448 0.846835 -2.509461 42 6 0 -0.290122 2.447096 -3.811209 43 1 0 -0.949326 2.160742 -4.633250 44 1 0 -0.817104 3.137944 -3.147924 45 1 0 0.630750 2.890973 -4.186783 46 6 0 4.051257 0.917394 0.600055 47 6 0 6.201505 0.098742 0.096300 48 6 0 5.625954 -0.317998 -1.299040 49 6 0 4.203419 -0.904137 -1.174300 50 6 0 3.242810 0.016773 -0.356039 51 1 0 4.398034 1.819398 0.075324 52 1 0 6.259605 -1.102802 -1.727644 53 1 0 3.816756 -1.027111 -2.190199 54 1 0 2.633419 0.629609 -1.027085 55 1 0 6.875298 -0.672866 0.489843 56 8 0 5.176540 0.190895 1.077004 57 8 0 6.837436 1.352630 0.037999 58 1 0 7.330707 1.407566 -0.797684 59 8 0 5.664637 0.749177 -2.238883 60 1 0 5.421448 1.574398 -1.792310 61 8 0 4.240810 -2.227695 -0.638954 62 1 0 4.381572 -2.161804 0.318304 63 6 0 3.074764 1.459449 1.656851 64 8 0 3.063155 1.165313 2.949002 65 8 0 2.183468 2.177144 1.220163 66 6 0 3.915951 0.212775 3.631046 67 1 0 3.858904 -0.768952 3.158356 68 1 0 4.946225 0.562699 3.654378 69 1 0 3.503011 0.171016 4.639117 70 19 0 -0.411174 2.004464 0.478053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1485903 0.0537164 0.0497715 Leave Link 202 at Wed Oct 22 23:04:21 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5900.7997375624 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 Wed Oct 22 23:04:21 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.83D-04 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= 646 647 649 649 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:04:22 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:04:22 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_input0081-185347/Gau-62841.chk" B after Tr= 0.009121 0.007171 0.022193 Rot= 1.000000 -0.000662 0.000526 -0.000298 Ang= -0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -2771.78824264068 Leave Link 401 at Wed Oct 22 23:04:34 2014, MaxMem= 1048576000 cpu: 93.1 (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= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.81010965787 DIIS: error= 5.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.81010965787 IErMin= 1 ErrMin= 5.51D-03 ErrMax= 5.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-02 BMatP= 8.52D-02 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.51D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.905 Goal= None Shift= 0.000 GapD= 0.905 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.24D-04 MaxDP=2.82D-02 OVMax= 4.64D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.23D-04 CP: 9.98D-01 E= -2771.95884693290 Delta-E= -0.148737275023 Rises=F Damp=F DIIS: error= 1.13D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.95884693290 IErMin= 2 ErrMin= 1.13D-03 ErrMax= 1.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-03 BMatP= 8.52D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02 Coeff-Com: -0.225D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.222D-01 0.102D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.79D-04 MaxDP=2.19D-02 DE=-1.49D-01 OVMax= 1.78D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.75D-04 CP: 9.97D-01 1.05D+00 E= -2771.95617842583 Delta-E= 0.002668507064 Rises=F Damp=F DIIS: error= 2.07D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.95884693290 IErMin= 2 ErrMin= 1.13D-03 ErrMax= 2.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-03 BMatP= 2.88D-03 IDIUse=3 WtCom= 1.80D-01 WtEn= 8.20D-01 Coeff-Com: -0.466D-01 0.663D+00 0.383D+00 Coeff-En: 0.000D+00 0.660D+00 0.340D+00 Coeff: -0.839D-02 0.660D+00 0.348D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=1.56D-02 DE= 2.67D-03 OVMax= 1.82D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.97D-05 CP: 9.98D-01 1.07D+00 4.53D-01 E= -2771.96173059529 Delta-E= -0.005552169461 Rises=F Damp=F DIIS: error= 2.23D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.96173059529 IErMin= 4 ErrMin= 2.23D-04 ErrMax= 2.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-05 BMatP= 2.88D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: -0.208D-01 0.246D+00 0.156D+00 0.619D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.208D-01 0.246D+00 0.155D+00 0.620D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=1.99D-03 DE=-5.55D-03 OVMax= 4.23D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.75D-05 CP: 9.98D-01 1.08D+00 4.55D-01 7.15D-01 E= -2771.96177449800 Delta-E= -0.000043902703 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.96177449800 IErMin= 5 ErrMin= 1.64D-04 ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-05 BMatP= 9.57D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: -0.602D-02 0.543D-01 0.393D-01 0.416D+00 0.497D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.333D+00 0.667D+00 Coeff: -0.601D-02 0.542D-01 0.393D-01 0.416D+00 0.497D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=9.13D-06 MaxDP=1.02D-03 DE=-4.39D-05 OVMax= 1.84D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.63D-06 CP: 9.98D-01 1.08D+00 4.58D-01 8.28D-01 6.34D-01 E= -2771.96181050687 Delta-E= -0.000036008874 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.96181050687 IErMin= 6 ErrMin= 2.13D-05 ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 4.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.428D-02 0.479D-02 0.133D+00 0.215D+00 0.644D+00 Coeff: -0.102D-02 0.428D-02 0.479D-02 0.133D+00 0.215D+00 0.644D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=1.84D-04 DE=-3.60D-05 OVMax= 2.30D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.54D-06 CP: 9.98D-01 1.08D+00 4.59D-01 8.41D-01 6.62D-01 CP: 7.34D-01 E= -2771.96181142529 Delta-E= -0.000000918422 Rises=F Damp=F DIIS: error= 9.24D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.96181142529 IErMin= 7 ErrMin= 9.24D-06 ErrMax= 9.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 1.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-03-0.458D-02-0.226D-02 0.223D-01 0.556D-01 0.348D+00 Coeff-Com: 0.580D+00 Coeff: 0.183D-03-0.458D-02-0.226D-02 0.223D-01 0.556D-01 0.348D+00 Coeff: 0.580D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=7.66D-07 MaxDP=6.73D-05 DE=-9.18D-07 OVMax= 5.99D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.58D-07 CP: 9.98D-01 1.08D+00 4.59D-01 8.42D-01 6.70D-01 CP: 7.99D-01 6.71D-01 E= -2771.96181161727 Delta-E= -0.000000191974 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.96181161727 IErMin= 8 ErrMin= 2.46D-06 ErrMax= 2.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-03-0.250D-02-0.139D-02 0.197D-02 0.125D-01 0.127D+00 Coeff-Com: 0.280D+00 0.582D+00 Coeff: 0.151D-03-0.250D-02-0.139D-02 0.197D-02 0.125D-01 0.127D+00 Coeff: 0.280D+00 0.582D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=1.63D-05 DE=-1.92D-07 OVMax= 1.61D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 9.98D-01 1.08D+00 4.59D-01 8.43D-01 6.70D-01 CP: 8.11D-01 7.01D-01 7.67D-01 E= -2771.96181162777 Delta-E= -0.000000010497 Rises=F Damp=F DIIS: error= 7.52D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.96181162777 IErMin= 9 ErrMin= 7.52D-07 ErrMax= 7.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.488D-04-0.602D-03-0.375D-03-0.208D-02-0.152D-02 0.143D-01 Coeff-Com: 0.590D-01 0.299D+00 0.632D+00 Coeff: 0.488D-04-0.602D-03-0.375D-03-0.208D-02-0.152D-02 0.143D-01 Coeff: 0.590D-01 0.299D+00 0.632D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=7.69D-08 MaxDP=5.28D-06 DE=-1.05D-08 OVMax= 1.04D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.75D-08 CP: 9.98D-01 1.08D+00 4.59D-01 8.43D-01 6.71D-01 CP: 8.12D-01 7.14D-01 8.25D-01 7.90D-01 E= -2771.96181162927 Delta-E= -0.000000001501 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.96181162927 IErMin=10 ErrMin= 2.44D-07 ErrMax= 2.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.979D-05-0.612D-04-0.584D-04-0.115D-02-0.183D-02-0.448D-02 Coeff-Com: 0.345D-02 0.966D-01 0.315D+00 0.592D+00 Coeff: 0.979D-05-0.612D-04-0.584D-04-0.115D-02-0.183D-02-0.448D-02 Coeff: 0.345D-02 0.966D-01 0.315D+00 0.592D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.08D-08 MaxDP=2.81D-06 DE=-1.50D-09 OVMax= 5.80D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.29D-08 CP: 9.98D-01 1.08D+00 4.59D-01 8.43D-01 6.71D-01 CP: 8.12D-01 7.16D-01 8.43D-01 8.44D-01 7.23D-01 E= -2771.96181162932 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.96181162932 IErMin=11 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-05 0.580D-04 0.206D-04-0.463D-03-0.103D-02-0.558D-02 Coeff-Com: -0.776D-02 0.152D-01 0.105D+00 0.396D+00 0.498D+00 Coeff: -0.109D-05 0.580D-04 0.206D-04-0.463D-03-0.103D-02-0.558D-02 Coeff: -0.776D-02 0.152D-01 0.105D+00 0.396D+00 0.498D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=1.32D-06 DE=-5.28D-11 OVMax= 2.61D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.14D-09 CP: 9.98D-01 1.08D+00 4.59D-01 8.43D-01 6.71D-01 CP: 8.13D-01 7.16D-01 8.50D-01 8.57D-01 8.05D-01 CP: 6.06D-01 E= -2771.96181162940 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 3.46D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.96181162940 IErMin=12 ErrMin= 3.46D-08 ErrMax= 3.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-12 BMatP= 6.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-05 0.399D-04 0.188D-04-0.993D-04-0.325D-03-0.244D-02 Coeff-Com: -0.464D-02-0.404D-02 0.163D-01 0.138D+00 0.265D+00 0.592D+00 Coeff: -0.186D-05 0.399D-04 0.188D-04-0.993D-04-0.325D-03-0.244D-02 Coeff: -0.464D-02-0.404D-02 0.163D-01 0.138D+00 0.265D+00 0.592D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.78D-09 MaxDP=4.08D-07 DE=-7.64D-11 OVMax= 4.56D-07 SCF Done: E(RB3LYP) = -2771.96181163 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0072 KE= 2.752206105550D+03 PE=-1.828157489562D+04 EE= 6.856607240874D+03 Leave Link 502 at Wed Oct 22 23:07:53 2014, MaxMem= 1048576000 cpu: 1583.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 23:07:53 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 22 23:07:53 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 Wed Oct 22 23:08:44 2014, MaxMem= 1048576000 cpu: 407.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.97712370D-01 5.81140626D-01 8.94485175D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000419315 0.000530428 -0.000826725 2 6 0.001362646 -0.001508943 0.000140049 3 6 0.000424393 -0.002924595 -0.000383584 4 6 -0.001433309 -0.000154589 -0.002371846 5 6 -0.001101971 -0.000403061 0.000409535 6 1 0.000519291 0.001747715 0.000747059 7 1 0.001490664 0.000145411 0.001009388 8 1 0.000943079 -0.000576827 0.000271816 9 1 -0.000014513 0.000451123 -0.001051523 10 8 -0.001431484 0.003719460 -0.003872698 11 8 -0.000601012 -0.002750492 0.001591655 12 8 -0.002023874 0.000555960 -0.000070593 13 1 0.001326483 0.001264515 0.000465329 14 8 -0.000660111 -0.000476029 -0.000569872 15 1 0.000575222 -0.000108626 0.001657203 16 6 0.008051162 -0.004374732 0.006114837 17 8 -0.003075514 0.002872468 -0.004897277 18 8 -0.002868701 0.000313584 -0.000266596 19 6 -0.000328550 -0.000223169 0.001403418 20 1 -0.000088235 -0.000388077 0.000134679 21 1 -0.000261955 0.000666897 0.001287464 22 1 -0.000595738 0.000056478 -0.000377635 23 6 -0.001247177 0.000609833 -0.002156701 24 6 -0.001127708 0.001035124 0.000896114 25 6 0.003001543 0.000396348 -0.003220206 26 6 -0.001900165 -0.000303265 -0.000548501 27 6 -0.000495507 -0.000259306 -0.003190653 28 1 -0.000725764 0.000419258 0.001246066 29 1 -0.000442711 0.000103625 -0.001087077 30 1 -0.000036049 0.001306952 0.001128990 31 1 0.003488320 0.001317165 0.002738010 32 1 -0.001428575 -0.000907032 -0.002631493 33 8 -0.006330540 -0.002184515 -0.001043791 34 8 0.003884608 -0.001536905 0.003292899 35 8 -0.019024443 -0.003670403 -0.001507329 36 1 0.002906722 0.002324052 -0.001747841 37 8 -0.002363078 0.002893574 0.000501964 38 1 0.000395892 -0.001169427 0.000102197 39 6 0.000240989 -0.000575235 -0.002222190 40 8 -0.001102400 -0.002130459 0.001197856 41 8 0.000967079 -0.000079448 0.000424078 42 6 0.000562432 0.000077139 -0.000080094 43 1 0.000000368 -0.000008243 0.000160075 44 1 0.000084001 -0.000005004 -0.000103272 45 1 -0.000691416 0.000612899 -0.000380541 46 6 0.004234103 0.004151205 -0.002365613 47 6 0.000955428 0.000293610 0.001399102 48 6 0.002100054 -0.002281382 -0.000730140 49 6 -0.002217991 0.001579621 -0.005049546 50 6 0.000622305 0.001316625 -0.000217221 51 1 -0.000524277 -0.001322665 0.001183129 52 1 -0.000985196 0.001048252 0.000776096 53 1 0.000093020 0.000265700 0.001862831 54 1 0.002645017 -0.002739746 0.002594838 55 1 -0.000886834 0.001005758 -0.000285408 56 8 -0.001424694 -0.000482812 0.004296827 57 8 -0.000634281 -0.000822244 0.000800144 58 1 0.000512882 -0.000272351 -0.000995134 59 8 -0.000641820 -0.001247131 -0.000410090 60 1 -0.000300990 0.001261975 0.000715791 61 8 0.016997655 0.002156364 0.005169116 62 1 0.000268665 0.000546986 0.002634919 63 6 -0.005712450 -0.005169758 0.000138534 64 8 0.002291099 0.000592539 -0.002188859 65 8 -0.000245253 0.002497193 -0.000232696 66 6 0.000374293 0.000401800 -0.001805748 67 1 -0.000556086 0.000815934 -0.000919058 68 1 0.001083394 0.000661528 -0.000524049 69 1 0.000821677 -0.000337064 -0.000090649 70 19 0.001886571 -0.000621560 0.001930240 ------------------------------------------------------------------- Cartesian Forces: Max 0.019024443 RMS 0.002594311 Leave Link 716 at Wed Oct 22 23:08:44 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.033593040 RMS 0.004831729 Search for a local minimum. Step number 16 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .48317D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 15 DE= 1.32D-03 DEPred=-5.65D-03 R=-2.33D-01 Trust test=-2.33D-01 RLast= 4.75D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.48254. Iteration 1 RMS(Cart)= 0.10187129 RMS(Int)= 0.00194557 Iteration 2 RMS(Cart)= 0.00510015 RMS(Int)= 0.00001677 Iteration 3 RMS(Cart)= 0.00001293 RMS(Int)= 0.00001626 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001626 ITry= 1 IFail=0 DXMaxC= 4.46D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52404 0.00025 -0.00021 0.00000 -0.00021 2.52383 R2 2.61461 -0.00245 0.00212 0.00000 0.00212 2.61672 R3 2.84944 0.00032 0.00288 0.00000 0.00288 2.85232 R4 2.95230 -0.00067 -0.00114 0.00000 -0.00114 2.95116 R5 2.05936 -0.00095 -0.00089 0.00000 -0.00089 2.05846 R6 2.71945 0.00107 0.00163 0.00000 0.00163 2.72108 R7 2.69805 -0.00186 -0.00157 0.00000 -0.00157 2.69648 R8 2.91966 -0.00040 -0.00090 0.00000 -0.00090 2.91876 R9 2.07305 -0.00186 -0.00101 0.00000 -0.00101 2.07204 R10 2.67106 0.00022 0.00000 0.00000 0.00000 2.67105 R11 2.85248 0.00018 0.00056 0.00000 0.00056 2.85305 R12 2.06741 -0.00176 -0.00089 0.00000 -0.00089 2.06652 R13 2.69432 0.00117 -0.00044 0.00000 -0.00044 2.69388 R14 2.05267 -0.00111 -0.00035 0.00000 -0.00035 2.05232 R15 2.71869 -0.00075 -0.00096 0.00000 -0.00096 2.71773 R16 1.83844 0.00175 0.00053 0.00000 0.00053 1.83897 R17 1.83089 0.00164 0.00016 0.00000 0.00016 1.83105 R18 2.50858 0.00155 0.00043 0.00000 0.00043 2.50902 R19 2.31036 -0.00212 -0.00202 0.00000 -0.00202 2.30833 R20 2.73192 0.00209 -0.00006 0.00000 -0.00006 2.73186 R21 2.05884 -0.00017 0.00012 0.00000 0.00012 2.05895 R22 2.05974 -0.00086 -0.00011 0.00000 -0.00011 2.05963 R23 2.06754 -0.00044 -0.00033 0.00000 -0.00033 2.06721 R24 2.89328 -0.00283 0.00148 0.00000 0.00149 2.89477 R25 2.07625 -0.00145 0.00014 0.00000 0.00014 2.07639 R26 2.72667 -0.00347 -0.00064 0.00000 -0.00064 2.72603 R27 2.90298 -0.00338 0.00079 0.00000 0.00079 2.90377 R28 2.90288 0.00724 0.00221 0.00000 0.00221 2.90509 R29 2.07948 -0.00154 -0.00073 0.00000 -0.00073 2.07875 R30 2.68900 0.00169 0.00010 0.00000 0.00010 2.68909 R31 2.66224 0.02415 0.00574 0.00000 0.00574 2.66797 R32 2.93390 0.00205 -0.00270 0.00000 -0.00271 2.93119 R33 2.08287 -0.00102 -0.00135 0.00000 -0.00135 2.08152 R34 2.67495 -0.00739 -0.00123 0.00000 -0.00123 2.67372 R35 2.93193 -0.00545 -0.00300 0.00000 -0.00300 2.92892 R36 2.08076 -0.00166 -0.00052 0.00000 -0.00052 2.08024 R37 2.68003 0.00062 -0.00073 0.00000 -0.00073 2.67930 R38 2.07636 -0.00461 -0.00066 0.00000 -0.00066 2.07570 R39 2.70169 0.00948 0.00487 0.00000 0.00487 2.70656 R40 1.85138 0.00195 0.00091 0.00000 0.00091 1.85229 R41 1.83026 0.00124 0.00024 0.00000 0.00024 1.83051 R42 2.53337 -0.00195 -0.00083 0.00000 -0.00083 2.53255 R43 2.29725 -0.00096 -0.00059 0.00000 -0.00059 2.29666 R44 6.34229 0.00168 -0.01417 0.00000 -0.01417 6.32812 R45 2.73672 0.00077 0.00081 0.00000 0.00081 2.73753 R46 2.06344 -0.00012 -0.00008 0.00000 -0.00008 2.06336 R47 2.06571 -0.00010 -0.00009 0.00000 -0.00009 2.06562 R48 2.05806 -0.00020 0.00002 0.00000 0.00002 2.05808 R49 2.91460 0.00204 -0.00213 0.00000 -0.00214 2.91247 R50 2.07802 -0.00182 -0.00115 0.00000 -0.00115 2.07687 R51 2.68683 -0.00111 0.00171 0.00000 0.00170 2.68853 R52 2.90562 -0.00280 -0.00585 0.00000 -0.00585 2.89978 R53 2.95904 -0.00092 0.00365 0.00000 0.00365 2.96269 R54 2.07375 -0.00135 -0.00135 0.00000 -0.00135 2.07241 R55 2.68635 -0.00157 0.00024 0.00000 0.00023 2.68659 R56 2.65911 -0.00102 -0.00027 0.00000 -0.00027 2.65883 R57 2.91700 -0.00089 -0.00071 0.00000 -0.00071 2.91629 R58 2.07107 -0.00163 -0.00061 0.00000 -0.00061 2.07045 R59 2.68824 -0.00022 -0.00032 0.00000 -0.00032 2.68792 R60 2.95209 0.00713 0.00122 0.00000 0.00123 2.95331 R61 2.06723 -0.00180 -0.00309 0.00000 -0.00309 2.06414 R62 2.69894 0.00087 0.00022 0.00000 0.00022 2.69915 R63 2.06770 -0.00460 -0.00150 0.00000 -0.00150 2.06620 R64 1.83673 0.00110 0.00013 0.00000 0.00013 1.83686 R65 1.83173 0.00148 0.00045 0.00000 0.00045 1.83218 R66 1.83264 0.00268 0.00061 0.00000 0.00061 1.83325 R67 2.50437 -0.00588 -0.00130 0.00000 -0.00130 2.50307 R68 2.31458 0.00172 -0.00099 0.00000 -0.00099 2.31359 R69 2.73833 -0.00157 -0.00155 0.00000 -0.00155 2.73677 R70 2.06186 -0.00031 -0.00002 0.00000 -0.00002 2.06184 R71 2.05664 0.00122 0.00058 0.00000 0.00058 2.05722 R72 2.06012 -0.00038 -0.00032 0.00000 -0.00032 2.05981 A1 2.13146 -0.00101 -0.00200 0.00000 -0.00198 2.12948 A2 2.21306 0.00069 0.00180 0.00000 0.00184 2.21489 A3 1.93815 0.00031 0.00044 0.00000 0.00048 1.93863 A4 1.93353 0.00035 0.00189 0.00000 0.00189 1.93542 A5 1.99237 -0.00124 -0.00170 0.00000 -0.00169 1.99068 A6 1.99212 0.00032 -0.00374 0.00000 -0.00374 1.98839 A7 1.81699 0.00073 0.00384 0.00000 0.00384 1.82082 A8 1.91558 -0.00098 0.00018 0.00000 0.00018 1.91577 A9 1.80137 0.00083 0.00003 0.00000 0.00004 1.80140 A10 1.94132 0.00034 0.00200 0.00000 0.00201 1.94333 A11 1.87587 -0.00007 0.00132 0.00000 0.00132 1.87719 A12 1.99408 -0.00032 -0.00475 0.00000 -0.00475 1.98933 A13 1.87465 -0.00032 0.00118 0.00000 0.00119 1.87584 A14 1.92380 -0.00043 0.00131 0.00000 0.00130 1.92510 A15 1.84722 0.00084 -0.00089 0.00000 -0.00088 1.84634 A16 1.89980 0.00020 0.00114 0.00000 0.00114 1.90094 A17 1.86580 -0.00010 0.00071 0.00000 0.00071 1.86651 A18 1.95844 -0.00028 -0.00155 0.00000 -0.00155 1.95689 A19 1.93906 0.00002 0.00016 0.00000 0.00015 1.93922 A20 1.95358 0.00000 -0.00031 0.00000 -0.00030 1.95328 A21 1.84514 0.00014 -0.00015 0.00000 -0.00015 1.84499 A22 2.03877 0.00034 0.00043 0.00000 0.00042 2.03919 A23 2.12285 -0.00042 0.00039 0.00000 0.00039 2.12324 A24 2.12152 0.00008 -0.00084 0.00000 -0.00084 2.12068 A25 2.06954 0.00203 0.00025 0.00000 0.00024 2.06978 A26 2.10392 -0.00314 -0.00344 0.00000 -0.00344 2.10048 A27 1.94700 -0.00079 -0.00454 0.00000 -0.00454 1.94246 A28 1.88696 0.00113 -0.00070 0.00000 -0.00070 1.88626 A29 2.10755 0.00306 0.00370 0.00000 0.00382 2.11137 A30 2.09331 -0.00085 0.00306 0.00000 0.00318 2.09649 A31 2.07825 -0.00182 -0.00508 0.00000 -0.00496 2.07329 A32 2.13494 0.00546 -0.00114 0.00000 -0.00114 2.13380 A33 1.82671 0.00010 -0.00136 0.00000 -0.00136 1.82535 A34 1.94662 0.00119 -0.00090 0.00000 -0.00090 1.94572 A35 1.91522 0.00050 0.00074 0.00000 0.00074 1.91597 A36 1.92690 -0.00090 0.00138 0.00000 0.00138 1.92828 A37 1.91812 -0.00038 -0.00044 0.00000 -0.00044 1.91768 A38 1.92787 -0.00049 0.00050 0.00000 0.00049 1.92836 A39 1.91515 0.00087 0.00239 0.00000 0.00241 1.91755 A40 1.91671 -0.00229 -0.00342 0.00000 -0.00342 1.91329 A41 2.00572 0.00050 0.00204 0.00000 0.00204 2.00775 A42 1.90750 0.00234 -0.00120 0.00000 -0.00121 1.90629 A43 1.89139 0.00065 0.00141 0.00000 0.00142 1.89281 A44 1.82393 -0.00202 -0.00156 0.00000 -0.00156 1.82236 A45 1.90696 -0.00373 0.00093 0.00000 0.00098 1.90793 A46 1.97737 -0.00905 -0.00339 0.00000 -0.00337 1.97400 A47 1.96292 0.03359 0.00229 0.00000 0.00230 1.96522 A48 1.90983 0.00098 -0.01119 0.00000 -0.01117 1.89866 A49 1.82229 -0.01521 0.00045 0.00000 0.00042 1.82271 A50 1.87764 -0.00745 0.01068 0.00000 0.01068 1.88832 A51 1.93970 0.00199 0.00240 0.00000 0.00239 1.94209 A52 1.85875 -0.00276 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-0.01924 1.33453 D179 -0.85322 0.00177 -0.01528 0.00000 -0.01529 -0.86851 D180 -2.91949 -0.00240 -0.01504 0.00000 -0.01504 -2.93453 D181 -0.06740 0.00021 -0.00908 0.00000 -0.00907 -0.07647 D182 2.99892 0.00260 0.01357 0.00000 0.01357 3.01249 D183 -0.94780 0.00055 0.00192 0.00000 0.00192 -0.94588 D184 1.19835 -0.00091 0.00071 0.00000 0.00071 1.19905 D185 -3.01359 -0.00009 0.00162 0.00000 0.00162 -3.01197 Item Value Threshold Converged? Maximum Force 0.033593 0.000450 NO RMS Force 0.004832 0.000300 NO Maximum Displacement 0.446412 0.001800 NO RMS Displacement 0.104223 0.001200 NO Predicted change in Energy=-4.722735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:08:45 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 -4.224410 0.594382 1.184380 2 6 0 -3.022146 -1.384645 0.451485 3 6 0 -4.207970 -1.612343 -0.538890 4 6 0 -5.539935 -1.099698 0.051602 5 6 0 -5.351659 0.322610 0.521697 6 1 0 -4.309393 -2.693561 -0.690372 7 1 0 -6.284894 -1.155176 -0.747039 8 1 0 -6.103483 1.084847 0.339371 9 1 0 -2.815698 -2.287780 1.024445 10 8 0 -3.276473 -0.379288 1.450476 11 8 0 -1.824803 -0.926380 -0.174980 12 8 0 -3.997140 -1.062132 -1.823682 13 1 0 -3.540415 -0.204491 -1.770252 14 8 0 -6.026062 -1.944055 1.092232 15 1 0 -5.510026 -1.762930 1.892082 16 6 0 -3.784321 1.938676 1.711094 17 8 0 -4.388633 2.494987 2.754238 18 8 0 -2.814374 2.499877 1.224926 19 6 0 -5.497141 1.861267 3.432087 20 1 0 -5.886827 2.630011 4.098646 21 1 0 -6.265402 1.541667 2.728146 22 1 0 -5.135785 1.010310 4.016852 23 6 0 -0.238708 -0.692966 -1.891331 24 6 0 1.088305 -1.129143 0.100477 25 6 0 0.987375 -2.584059 -0.385672 26 6 0 -0.451910 -2.922067 -0.854900 27 6 0 -1.250919 -1.660626 -1.270354 28 1 0 0.358197 -1.214520 -2.652253 29 1 0 1.230889 -3.219467 0.480497 30 1 0 -0.328865 -3.531554 -1.763295 31 1 0 -2.034905 -1.923788 -1.993281 32 1 0 0.491955 -1.009563 1.017060 33 8 0 0.638824 -0.185386 -0.865047 34 8 0 2.399823 -0.775450 0.485299 35 8 0 1.862431 -2.812952 -1.473676 36 1 0 2.772686 -2.866274 -1.113998 37 8 0 -1.201850 -3.614979 0.128809 38 1 0 -0.888636 -4.530946 0.163613 39 6 0 -0.848546 0.564771 -2.529577 40 8 0 0.116432 1.309543 -3.086513 41 8 0 -2.020778 0.885512 -2.522875 42 6 0 -0.309000 2.504700 -3.785914 43 1 0 -0.966482 2.237611 -4.615730 44 1 0 -0.837602 3.180197 -3.108343 45 1 0 0.611334 2.958784 -4.150480 46 6 0 4.025283 0.913263 0.535306 47 6 0 6.214077 0.122462 0.183997 48 6 0 5.710333 -0.413946 -1.200369 49 6 0 4.298271 -1.026699 -1.090002 50 6 0 3.281168 -0.066315 -0.393162 51 1 0 4.374217 1.786896 -0.032921 52 1 0 6.380433 -1.211293 -1.540408 53 1 0 3.956846 -1.245383 -2.104256 54 1 0 2.711557 0.494077 -1.139481 55 1 0 6.892433 -0.593914 0.662878 56 8 0 5.145490 0.252965 1.112581 57 8 0 6.816445 1.388136 0.062107 58 1 0 7.346987 1.393726 -0.752341 59 8 0 5.760784 0.578858 -2.217709 60 1 0 5.473442 1.426481 -1.844887 61 8 0 4.350529 -2.299515 -0.443985 62 1 0 4.464594 -2.157326 0.508848 63 6 0 2.989315 1.498936 1.504034 64 8 0 2.928579 1.289163 2.810474 65 8 0 2.116364 2.181843 0.983932 66 6 0 3.773986 0.394848 3.573938 67 1 0 3.750629 -0.612564 3.155575 68 1 0 4.796591 0.766409 3.610612 69 1 0 3.327153 0.402139 4.568117 70 19 0 -0.419486 1.979746 0.475010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1488134 0.0539556 0.0498201 Leave Link 202 at Wed Oct 22 23:08:45 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 5905.5802244065 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 Wed Oct 22 23:08:45 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.80D-04 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= 652 652 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:08:46 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:08:46 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_input0081-185347/Gau-62841.chk" B after Tr= 0.004530 0.003855 0.010995 Rot= 1.000000 -0.000310 0.000295 -0.000176 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.004602 -0.003328 -0.011201 Rot= 1.000000 0.000395 -0.000211 0.000126 Ang= 0.05 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 5.17D-01 Max alpha theta= 5.177 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 22 23:08:48 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= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.96587390756 DIIS: error= 2.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.96587390756 IErMin= 1 ErrMin= 2.29D-04 ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-04 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 121.391 Goal= None Shift= 0.000 RMSDP=4.53D-05 MaxDP=3.68D-03 OVMax= 2.27D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.53D-05 CP: 1.00D+00 E= -2771.96601150223 Delta-E= -0.000137594672 Rises=F Damp=F DIIS: error= 1.79D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.96601150223 IErMin= 2 ErrMin= 1.79D-04 ErrMax= 1.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-05 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03 Coeff-Com: 0.377D+00 0.623D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.376D+00 0.624D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=1.37D-03 DE=-1.38D-04 OVMax= 2.17D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.75D-05 CP: 1.00D+00 8.37D-01 E= -2771.96604706326 Delta-E= -0.000035561034 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.96604706326 IErMin= 3 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-05 BMatP= 9.20D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.727D-02 0.412D+00 0.595D+00 Coeff-En: 0.000D+00 0.356D+00 0.644D+00 Coeff: -0.726D-02 0.412D+00 0.595D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=8.22D-06 MaxDP=7.25D-04 DE=-3.56D-05 OVMax= 9.35D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.74D-06 CP: 1.00D+00 9.23D-01 6.19D-01 E= -2771.96608014167 Delta-E= -0.000033078411 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.96608014167 IErMin= 4 ErrMin= 2.03D-05 ErrMax= 2.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-07 BMatP= 4.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.974D-02 0.196D+00 0.298D+00 0.516D+00 Coeff: -0.974D-02 0.196D+00 0.298D+00 0.516D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=2.11D-04 DE=-3.31D-05 OVMax= 2.34D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 9.28D-01 6.25D-01 5.75D-01 E= -2771.96608061722 Delta-E= -0.000000475544 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.96608061722 IErMin= 5 ErrMin= 1.09D-05 ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 7.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-02 0.763D-01 0.120D+00 0.342D+00 0.467D+00 Coeff: -0.569D-02 0.763D-01 0.120D+00 0.342D+00 0.467D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=6.10D-07 MaxDP=7.53D-05 DE=-4.76D-07 OVMax= 9.84D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.63D-07 CP: 1.00D+00 9.28D-01 6.26D-01 6.65D-01 5.81D-01 E= -2771.96608075487 Delta-E= -0.000000137652 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.96608075487 IErMin= 6 ErrMin= 2.43D-06 ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 1.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-02 0.227D-01 0.365D-01 0.139D+00 0.263D+00 0.540D+00 Coeff: -0.206D-02 0.227D-01 0.365D-01 0.139D+00 0.263D+00 0.540D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=1.91D-05 DE=-1.38D-07 OVMax= 2.37D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 9.29D-01 6.27D-01 6.70D-01 6.32D-01 CP: 7.03D-01 E= -2771.96608076414 Delta-E= -0.000000009270 Rises=F Damp=F DIIS: error= 6.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.96608076414 IErMin= 7 ErrMin= 6.24D-07 ErrMax= 6.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-03 0.130D-02 0.225D-02 0.247D-01 0.702D-01 0.278D+00 Coeff-Com: 0.624D+00 Coeff: -0.268D-03 0.130D-02 0.225D-02 0.247D-01 0.702D-01 0.278D+00 Coeff: 0.624D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.39D-08 MaxDP=4.26D-06 DE=-9.27D-09 OVMax= 7.29D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.86D-08 CP: 1.00D+00 9.29D-01 6.27D-01 6.74D-01 6.42D-01 CP: 7.46D-01 7.41D-01 E= -2771.96608076485 Delta-E= -0.000000000713 Rises=F Damp=F DIIS: error= 2.49D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.96608076485 IErMin= 8 ErrMin= 2.49D-07 ErrMax= 2.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.697D-04-0.200D-02-0.315D-02-0.157D-02 0.996D-02 0.103D+00 Coeff-Com: 0.366D+00 0.528D+00 Coeff: 0.697D-04-0.200D-02-0.315D-02-0.157D-02 0.996D-02 0.103D+00 Coeff: 0.366D+00 0.528D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=1.65D-06 DE=-7.13D-10 OVMax= 3.48D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.27D-08 CP: 1.00D+00 9.29D-01 6.27D-01 6.75D-01 6.44D-01 CP: 7.63D-01 7.86D-01 6.09D-01 E= -2771.96608076492 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.96608076492 IErMin= 9 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 1.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.618D-04-0.127D-02-0.202D-02-0.268D-02 0.138D-03 0.398D-01 Coeff-Com: 0.165D+00 0.303D+00 0.498D+00 Coeff: 0.618D-04-0.127D-02-0.202D-02-0.268D-02 0.138D-03 0.398D-01 Coeff: 0.165D+00 0.303D+00 0.498D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=7.02D-09 MaxDP=6.30D-07 DE=-6.91D-11 OVMax= 1.46D-06 SCF Done: E(RB3LYP) = -2771.96608076 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0072 KE= 2.752203738804D+03 PE=-1.829108035814D+04 EE= 6.861330314168D+03 Leave Link 502 at Wed Oct 22 23:11:14 2014, MaxMem= 1048576000 cpu: 1158.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 23:11:14 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 22 23:11:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Oct 22 23:12:05 2014, MaxMem= 1048576000 cpu: 408.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.95672861D-01 4.91298804D-01 1.00872619D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000284831 -0.000490269 0.000828040 2 6 0.000308177 -0.000449051 0.000269045 3 6 0.000306401 -0.002885300 -0.000992695 4 6 -0.001101532 -0.000046946 -0.002051297 5 6 -0.000981316 0.000022327 0.000330285 6 1 0.000376985 0.001391013 0.000891213 7 1 0.001323238 0.000130285 0.000762835 8 1 0.000838436 -0.000401317 0.000319463 9 1 -0.000158059 0.000749983 -0.000512349 10 8 -0.000778740 0.003598634 -0.003587216 11 8 -0.000429277 -0.001976284 0.000881327 12 8 -0.002752962 0.001027774 0.000313190 13 1 0.001058864 0.001198482 -0.000308260 14 8 -0.000725500 -0.000508626 -0.000289346 15 1 0.000509960 -0.000172306 0.001588208 16 6 0.005275876 -0.002103244 0.003589835 17 8 -0.003301500 0.001375816 -0.003982201 18 8 -0.000646880 -0.000712059 -0.000438701 19 6 -0.000046164 -0.000053616 0.001563859 20 1 -0.000292405 -0.000536577 0.000111891 21 1 -0.000345019 0.000524761 0.001123356 22 1 -0.000504067 -0.000066765 -0.000321287 23 6 -0.001255843 0.000689372 -0.001204698 24 6 -0.000112190 0.000789412 0.000573741 25 6 0.001914368 0.001865011 0.000113741 26 6 -0.001813220 0.000656435 -0.000620771 27 6 -0.000015095 -0.000403083 -0.004122839 28 1 -0.001201725 0.000408598 0.000983041 29 1 0.000106066 -0.000243044 -0.001556424 30 1 -0.000092032 0.000909801 0.001106584 31 1 0.003460575 0.001128626 0.002759840 32 1 -0.000011143 -0.001790495 -0.001774898 33 8 -0.002887274 -0.001086941 -0.001325887 34 8 0.002038058 -0.002184137 0.002268937 35 8 -0.003607594 -0.001508522 0.000016573 36 1 0.001055790 -0.000537037 0.001342528 37 8 -0.001588668 0.001829061 0.000213185 38 1 0.000252605 -0.001226550 0.000245512 39 6 0.001303684 0.001035190 -0.002149729 40 8 -0.000429315 -0.002224386 0.000434297 41 8 -0.000204540 -0.001231074 0.001222151 42 6 0.000381611 -0.000046403 -0.000114232 43 1 -0.000075181 -0.000030651 0.000149912 44 1 0.000109175 -0.000081786 -0.000008645 45 1 -0.000485023 0.000322720 -0.000135985 46 6 0.004369456 0.003592747 -0.002373203 47 6 0.000787389 0.000207705 0.001286237 48 6 0.001291038 -0.001222635 -0.000588742 49 6 0.000014181 0.000529480 -0.000370099 50 6 -0.000898885 0.000675028 -0.002128774 51 1 -0.000181397 -0.001157359 0.001034214 52 1 -0.001038575 0.000934344 0.000575295 53 1 0.000289127 0.001156132 0.000385583 54 1 0.000816654 -0.002208554 0.002237476 55 1 -0.000796591 0.000285178 -0.000536006 56 8 -0.002634062 0.000078449 0.003370469 57 8 -0.000760355 -0.000985821 -0.000046176 58 1 0.000648709 0.000133258 -0.000990649 59 8 0.000296507 -0.000307460 0.000243913 60 1 -0.000314204 0.001409026 0.000128816 61 8 0.003644537 -0.000378575 -0.001120426 62 1 -0.001608826 0.000607640 0.001640337 63 6 -0.001871007 -0.003235470 0.001228143 64 8 0.001251300 0.000465482 -0.002358158 65 8 0.001086699 0.002578593 0.001111217 66 6 0.000629943 -0.000257753 -0.000675866 67 1 -0.000494109 0.000724202 -0.000713961 68 1 0.000654879 0.000536914 -0.000433243 69 1 0.000848711 -0.000430996 0.000128620 70 19 -0.001093554 -0.000386387 0.000459857 ------------------------------------------------------------------- Cartesian Forces: Max 0.005275876 RMS 0.001438147 Leave Link 716 at Wed Oct 22 23:12:05 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010230258 RMS 0.001625111 Search for a local minimum. Step number 17 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16251D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 15 17 ITU= 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00324 0.00340 0.00425 0.00468 Eigenvalues --- 0.00506 0.00601 0.00828 0.00855 0.01085 Eigenvalues --- 0.01190 0.01290 0.01428 0.01480 0.01489 Eigenvalues --- 0.01542 0.01567 0.01574 0.01579 0.01584 Eigenvalues --- 0.01648 0.01652 0.01674 0.01753 0.01788 Eigenvalues --- 0.01934 0.02100 0.02169 0.02191 0.02277 Eigenvalues --- 0.02558 0.02746 0.02956 0.03074 0.03290 Eigenvalues --- 0.03486 0.03660 0.03824 0.04046 0.04447 Eigenvalues --- 0.04484 0.04541 0.04570 0.04654 0.04706 Eigenvalues --- 0.04813 0.04876 0.04938 0.05045 0.05145 Eigenvalues --- 0.05263 0.05435 0.05581 0.05689 0.05947 Eigenvalues --- 0.06062 0.06271 0.06334 0.06478 0.06643 Eigenvalues --- 0.06809 0.06993 0.07023 0.07207 0.07410 Eigenvalues --- 0.07454 0.07558 0.07878 0.08179 0.08395 Eigenvalues --- 0.09514 0.09607 0.10234 0.10239 0.10312 Eigenvalues --- 0.10483 0.10691 0.10805 0.10873 0.10946 Eigenvalues --- 0.11332 0.11775 0.12729 0.12766 0.12921 Eigenvalues --- 0.13314 0.14772 0.15240 0.15716 0.15892 Eigenvalues --- 0.15919 0.15963 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16011 0.16030 0.16077 0.16517 Eigenvalues --- 0.16764 0.17269 0.17419 0.18017 0.18423 Eigenvalues --- 0.18774 0.19306 0.19406 0.20123 0.20735 Eigenvalues --- 0.20828 0.21669 0.22098 0.22663 0.23527 Eigenvalues --- 0.23764 0.24430 0.24709 0.24874 0.24905 Eigenvalues --- 0.24969 0.24997 0.25105 0.25179 0.25383 Eigenvalues --- 0.25892 0.25943 0.26153 0.26314 0.26655 Eigenvalues --- 0.27023 0.27431 0.28209 0.28419 0.29132 Eigenvalues --- 0.29576 0.29910 0.30825 0.31217 0.31437 Eigenvalues --- 0.31493 0.31540 0.31687 0.31730 0.31832 Eigenvalues --- 0.31886 0.31939 0.31988 0.32033 0.32086 Eigenvalues --- 0.32819 0.33999 0.34006 0.34069 0.34101 Eigenvalues --- 0.34192 0.34214 0.34219 0.34338 0.34391 Eigenvalues --- 0.34402 0.37542 0.39089 0.39360 0.40333 Eigenvalues --- 0.41571 0.41951 0.42201 0.42613 0.42632 Eigenvalues --- 0.43717 0.43765 0.44013 0.44302 0.44452 Eigenvalues --- 0.44898 0.45201 0.45450 0.45590 0.46303 Eigenvalues --- 0.47146 0.48758 0.51679 0.52915 0.54775 Eigenvalues --- 0.55914 0.56334 0.57450 0.57543 0.57618 Eigenvalues --- 0.57805 0.58119 0.58165 0.74126 0.95601 Eigenvalues --- 0.96880 0.98392 1.58060 2.77137 RFO step: Lambda=-6.54515126D-03 EMin= 2.78104480D-03 Quartic linear search produced a step of 0.00266. Iteration 1 RMS(Cart)= 0.12947997 RMS(Int)= 0.00277815 Iteration 2 RMS(Cart)= 0.00634768 RMS(Int)= 0.00014381 Iteration 3 RMS(Cart)= 0.00001842 RMS(Int)= 0.00014366 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014366 ITry= 1 IFail=0 DXMaxC= 9.16D-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 2.52383 -0.00020 0.00000 -0.00075 -0.00069 2.52314 R2 2.61672 -0.00238 -0.00001 -0.00897 -0.00900 2.60772 R3 2.85232 -0.00079 -0.00001 -0.00678 -0.00679 2.84553 R4 2.95116 0.00090 0.00000 -0.00253 -0.00258 2.94858 R5 2.05846 -0.00092 0.00000 -0.00689 -0.00688 2.05158 R6 2.72108 0.00074 0.00000 0.00169 0.00161 2.72269 R7 2.69648 0.00025 0.00000 -0.00051 -0.00050 2.69598 R8 2.91876 -0.00031 0.00000 -0.00179 -0.00177 2.91700 R9 2.07204 -0.00153 0.00000 -0.00863 -0.00863 2.06342 R10 2.67105 0.00061 0.00000 0.00442 0.00442 2.67547 R11 2.85305 -0.00018 0.00000 0.00151 0.00159 2.85464 R12 2.06652 -0.00146 0.00000 -0.00861 -0.00861 2.05792 R13 2.69388 0.00142 0.00000 0.00790 0.00790 2.70178 R14 2.05232 -0.00091 0.00000 -0.00474 -0.00474 2.04758 R15 2.71773 0.00053 0.00000 0.00010 0.00010 2.71783 R16 1.83897 0.00153 0.00000 0.00476 0.00476 1.84372 R17 1.83105 0.00155 0.00000 0.00598 0.00598 1.83702 R18 2.50902 0.00137 0.00000 0.00553 0.00553 2.51454 R19 2.30833 -0.00066 0.00001 -0.00112 -0.00111 2.30722 R20 2.73186 0.00212 0.00000 0.00903 0.00903 2.74090 R21 2.05895 -0.00021 0.00000 -0.00105 -0.00105 2.05790 R22 2.05963 -0.00063 0.00000 -0.00220 -0.00220 2.05743 R23 2.06721 -0.00029 0.00000 -0.00153 -0.00153 2.06567 R24 2.89477 -0.00246 0.00000 -0.01632 -0.01629 2.87847 R25 2.07639 -0.00153 0.00000 -0.00823 -0.00823 2.06816 R26 2.72603 0.00181 0.00000 0.00172 0.00174 2.72777 R27 2.90377 -0.00193 0.00000 -0.00957 -0.00958 2.89419 R28 2.90509 0.00089 -0.00001 -0.00995 -0.00990 2.89519 R29 2.07875 -0.00167 0.00000 -0.00928 -0.00927 2.06947 R30 2.68909 0.00353 0.00000 0.00932 0.00936 2.69846 R31 2.66797 0.00880 -0.00002 0.01067 0.01066 2.67863 R32 2.93119 0.00191 0.00001 0.01241 0.01236 2.94355 R33 2.08152 -0.00106 0.00000 -0.00626 -0.00626 2.07526 R34 2.67372 -0.00230 0.00000 0.00076 0.00076 2.67449 R35 2.92892 -0.00254 0.00001 -0.00626 -0.00633 2.92259 R36 2.08024 -0.00143 0.00000 -0.00883 -0.00882 2.07142 R37 2.67930 0.00073 0.00000 0.00441 0.00441 2.68371 R38 2.07570 -0.00456 0.00000 -0.02196 -0.02196 2.05375 R39 2.70656 0.00488 -0.00001 0.00107 0.00106 2.70762 R40 1.85229 0.00151 0.00000 0.00439 0.00439 1.85668 R41 1.83051 0.00125 0.00000 0.00549 0.00549 1.83600 R42 2.53255 -0.00163 0.00000 -0.00586 -0.00586 2.52669 R43 2.29666 -0.00012 0.00000 -0.00037 -0.00037 2.29629 R44 6.32812 0.00011 0.00004 0.02446 0.02450 6.35262 R45 2.73753 0.00020 0.00000 0.00128 0.00128 2.73881 R46 2.06336 -0.00006 0.00000 -0.00038 -0.00038 2.06299 R47 2.06562 -0.00011 0.00000 -0.00057 -0.00057 2.06504 R48 2.05808 -0.00023 0.00000 -0.00134 -0.00134 2.05674 R49 2.91247 0.00537 0.00001 0.02303 0.02304 2.93551 R50 2.07687 -0.00151 0.00000 -0.00899 -0.00899 2.06788 R51 2.68853 -0.00088 0.00000 -0.00299 -0.00304 2.68550 R52 2.89978 -0.00233 0.00002 0.00437 0.00439 2.90417 R53 2.96269 -0.00163 -0.00001 -0.00833 -0.00833 2.95436 R54 2.07241 -0.00091 0.00000 -0.00494 -0.00493 2.06748 R55 2.68659 -0.00030 0.00000 0.00234 0.00233 2.68892 R56 2.65883 -0.00072 0.00000 -0.00048 -0.00048 2.65835 R57 2.91629 -0.00062 0.00000 -0.00097 -0.00097 2.91532 R58 2.07045 -0.00149 0.00000 -0.00880 -0.00880 2.06165 R59 2.68792 0.00050 0.00000 0.00435 0.00435 2.69228 R60 2.95331 0.00084 0.00000 -0.00412 -0.00410 2.94922 R61 2.06414 -0.00068 0.00001 -0.00256 -0.00255 2.06159 R62 2.69915 0.00011 0.00000 0.00231 0.00231 2.70146 R63 2.06620 -0.00309 0.00000 -0.01244 -0.01243 2.05376 R64 1.83686 0.00118 0.00000 0.00553 0.00553 1.84239 R65 1.83218 0.00137 0.00000 0.00544 0.00544 1.83762 R66 1.83325 0.00152 0.00000 0.00525 0.00524 1.83849 R67 2.50307 -0.00429 0.00000 -0.00079 -0.00078 2.50229 R68 2.31359 0.00019 0.00000 -0.00028 -0.00028 2.31332 R69 2.73677 -0.00030 0.00000 0.00475 0.00476 2.74153 R70 2.06184 -0.00039 0.00000 -0.00413 -0.00413 2.05771 R71 2.05722 0.00078 0.00000 0.00045 0.00045 2.05767 R72 2.05981 -0.00023 0.00000 -0.00050 -0.00050 2.05931 A1 2.12948 -0.00028 0.00001 0.00323 0.00300 2.13248 A2 2.21489 -0.00009 -0.00001 -0.00149 -0.00152 2.21338 A3 1.93863 0.00037 0.00000 -0.00219 -0.00221 1.93642 A4 1.93542 0.00015 -0.00001 -0.00068 -0.00061 1.93481 A5 1.99068 -0.00168 0.00000 0.00036 0.00009 1.99077 A6 1.98839 0.00229 0.00001 0.00193 0.00197 1.99036 A7 1.82082 0.00052 -0.00001 0.00062 0.00066 1.82148 A8 1.91577 -0.00197 0.00000 -0.00695 -0.00698 1.90878 A9 1.80140 0.00048 0.00000 0.00460 0.00474 1.80615 A10 1.94333 0.00022 -0.00001 -0.00236 -0.00253 1.94080 A11 1.87719 -0.00032 0.00000 -0.00490 -0.00490 1.87229 A12 1.98933 0.00100 0.00001 0.00396 0.00402 1.99336 A13 1.87584 -0.00030 0.00000 -0.00451 -0.00446 1.87138 A14 1.92510 -0.00137 0.00000 -0.00373 -0.00369 1.92140 A15 1.84634 0.00075 0.00000 0.01172 0.01169 1.85803 A16 1.90094 0.00030 0.00000 0.00056 0.00046 1.90140 A17 1.86651 -0.00034 0.00000 -0.00661 -0.00659 1.85992 A18 1.95689 0.00001 0.00000 0.00407 0.00411 1.96100 A19 1.93922 0.00015 0.00000 -0.00174 -0.00173 1.93749 A20 1.95328 -0.00029 0.00000 0.00081 0.00083 1.95410 A21 1.84499 0.00017 0.00000 0.00254 0.00254 1.84752 A22 2.03919 -0.00013 0.00000 0.00195 0.00191 2.04110 A23 2.12324 -0.00029 0.00000 -0.00484 -0.00483 2.11842 A24 2.12068 0.00043 0.00000 0.00295 0.00297 2.12365 A25 2.06978 0.00185 0.00000 0.01240 0.01206 2.08184 A26 2.10048 -0.00163 0.00001 -0.00822 -0.00821 2.09228 A27 1.94246 0.00069 0.00001 0.01261 0.01262 1.95508 A28 1.88626 0.00117 0.00000 0.01074 0.01074 1.89700 A29 2.11137 0.00083 -0.00001 -0.00287 -0.00369 2.10768 A30 2.09649 -0.00123 -0.00001 -0.00881 -0.00962 2.08687 A31 2.07329 0.00055 0.00001 0.01612 0.01532 2.08862 A32 2.13380 0.00453 0.00000 0.02667 0.02667 2.16047 A33 1.82535 0.00052 0.00000 0.00588 0.00587 1.83122 A34 1.94572 0.00104 0.00000 0.00653 0.00652 1.95224 A35 1.91597 0.00036 0.00000 0.00548 0.00546 1.92142 A36 1.92828 -0.00099 0.00000 -0.01001 -0.01002 1.91825 A37 1.91768 -0.00038 0.00000 -0.00350 -0.00352 1.91416 A38 1.92836 -0.00051 0.00000 -0.00394 -0.00397 1.92439 A39 1.91755 0.00108 -0.00001 -0.00563 -0.00563 1.91192 A40 1.91329 -0.00002 0.00001 -0.00096 -0.00103 1.91225 A41 2.00775 -0.00284 -0.00001 -0.00673 -0.00670 2.00106 A42 1.90629 -0.00096 0.00000 0.00422 0.00423 1.91052 A43 1.89281 0.00031 0.00000 0.00156 0.00147 1.89428 A44 1.82236 0.00249 0.00000 0.00875 0.00879 1.83115 A45 1.90793 -0.00251 0.00000 -0.03545 -0.03544 1.87249 A46 1.97400 -0.00196 0.00001 -0.00727 -0.00749 1.96651 A47 1.96522 0.00216 -0.00001 0.01890 0.01879 1.98401 A48 1.89866 0.00045 0.00003 0.00884 0.00842 1.90709 A49 1.82271 -0.00063 0.00000 -0.00168 -0.00154 1.82117 A50 1.88832 0.00259 -0.00003 0.01725 0.01714 1.90546 A51 1.94209 -0.00001 -0.00001 -0.01060 -0.01063 1.93145 A52 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-0.00813 -2.43110 D178 1.33453 0.00183 0.00005 0.04779 0.04785 1.38238 D179 -0.86851 0.00059 0.00004 0.05310 0.05316 -0.81536 D180 -2.93453 0.00070 0.00004 0.04560 0.04563 -2.88890 D181 -0.07647 -0.00017 0.00003 -0.01326 -0.01292 -0.08939 D182 3.01249 0.00231 -0.00004 0.07838 0.07802 3.09051 D183 -0.94588 0.00047 -0.00001 -0.00068 -0.00075 -0.94664 D184 1.19905 -0.00080 0.00000 -0.01067 -0.01062 1.18843 D185 -3.01197 -0.00011 0.00000 -0.00444 -0.00442 -3.01639 Item Value Threshold Converged? Maximum Force 0.010230 0.000450 NO RMS Force 0.001625 0.000300 NO Maximum Displacement 0.915909 0.001800 NO RMS Displacement 0.128909 0.001200 NO Predicted change in Energy=-3.936453D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:12:06 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.283102 0.608108 1.194331 2 6 0 -3.034462 -1.347695 0.459014 3 6 0 -4.215323 -1.599210 -0.529371 4 6 0 -5.556453 -1.127005 0.071562 5 6 0 -5.407138 0.300468 0.542700 6 1 0 -4.289698 -2.678435 -0.677752 7 1 0 -6.296174 -1.200133 -0.724300 8 1 0 -6.178127 1.041236 0.366965 9 1 0 -2.825704 -2.236780 1.046028 10 8 0 -3.296856 -0.325352 1.439744 11 8 0 -1.833768 -0.904045 -0.170941 12 8 0 -4.029983 -1.029787 -1.812294 13 1 0 -3.590931 -0.159713 -1.766337 14 8 0 -6.018437 -1.988792 1.114634 15 1 0 -5.507834 -1.803530 1.920836 16 6 0 -3.875794 1.967038 1.699117 17 8 0 -4.588113 2.586244 2.637085 18 8 0 -2.884128 2.509042 1.237064 19 6 0 -5.745416 2.002399 3.287849 20 1 0 -6.176032 2.812826 3.874098 21 1 0 -6.475186 1.638207 2.566623 22 1 0 -5.433639 1.192651 3.952669 23 6 0 -0.248418 -0.731538 -1.893159 24 6 0 1.119082 -1.200252 0.078549 25 6 0 0.968291 -2.646300 -0.404606 26 6 0 -0.503763 -2.935001 -0.824139 27 6 0 -1.270821 -1.663087 -1.255102 28 1 0 0.312782 -1.274169 -2.660212 29 1 0 1.215267 -3.290836 0.449548 30 1 0 -0.425230 -3.564446 -1.718101 31 1 0 -2.055532 -1.914119 -1.963860 32 1 0 0.528484 -1.100224 0.995323 33 8 0 0.662026 -0.248261 -0.882641 34 8 0 2.439062 -0.866631 0.472974 35 8 0 1.804791 -2.916188 -1.513859 36 1 0 2.727332 -2.996370 -1.185498 37 8 0 -1.261318 -3.576296 0.191586 38 1 0 -0.986783 -4.506656 0.246394 39 6 0 -0.841624 0.530886 -2.525622 40 8 0 0.134636 1.265486 -3.068785 41 8 0 -2.015689 0.844127 -2.520430 42 6 0 -0.282520 2.468059 -3.761834 43 1 0 -0.945798 2.209286 -4.589406 44 1 0 -0.805562 3.140785 -3.077713 45 1 0 0.635518 2.923586 -4.128265 46 6 0 4.041047 0.884390 0.587110 47 6 0 6.241081 0.171123 0.162789 48 6 0 5.718243 -0.298022 -1.233888 49 6 0 4.335106 -0.972667 -1.125399 50 6 0 3.296165 -0.086646 -0.369605 51 1 0 4.352110 1.788257 0.054472 52 1 0 6.401193 -1.048407 -1.634809 53 1 0 3.987272 -1.154984 -2.143208 54 1 0 2.696028 0.477617 -1.078541 55 1 0 6.942323 -0.554758 0.585074 56 8 0 5.186209 0.229805 1.115934 57 8 0 6.812517 1.453812 0.078596 58 1 0 7.324621 1.510261 -0.749105 59 8 0 5.714075 0.762747 -2.184937 60 1 0 5.410002 1.582163 -1.758664 61 8 0 4.456287 -2.266280 -0.529160 62 1 0 4.537840 -2.146856 0.432921 63 6 0 3.049061 1.398878 1.642135 64 8 0 3.141350 1.159077 2.941118 65 8 0 2.137545 2.109851 1.239381 66 6 0 4.121055 0.293906 3.570676 67 1 0 4.094153 -0.694930 3.115515 68 1 0 5.117848 0.724462 3.489027 69 1 0 3.811831 0.238877 4.614171 70 19 0 -0.447800 1.905268 0.516870 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1483788 0.0528237 0.0487940 Leave Link 202 at Wed Oct 22 23:12:06 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 5876.5790145706 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 Wed Oct 22 23:12:06 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= 1.00D-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= 652 652 652 653 653 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:12:07 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:12:07 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0081-185347/Gau-62841.chk" B after Tr= -0.004591 -0.014517 0.018084 Rot= 0.999998 -0.001865 0.000750 -0.000046 Ang= -0.23 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= -2771.79515299736 Leave Link 401 at Wed Oct 22 23:12:19 2014, MaxMem= 1048576000 cpu: 92.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 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= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.91802228560 DIIS: error= 2.96D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.91802228560 IErMin= 1 ErrMin= 2.96D-03 ErrMax= 2.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-02 BMatP= 2.76D-02 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.96D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 GapD= 0.907 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.18D-04 MaxDP=3.18D-02 OVMax= 3.59D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.18D-04 CP: 9.99D-01 E= -2771.96626575959 Delta-E= -0.048243473992 Rises=F Damp=F DIIS: error= 4.80D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.96626575959 IErMin= 2 ErrMin= 4.80D-04 ErrMax= 4.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-04 BMatP= 2.76D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.80D-03 Coeff-Com: -0.232D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.231D-01 0.102D+01 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=9.83D-05 MaxDP=8.87D-03 DE=-4.82D-02 OVMax= 1.06D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 9.58D-05 CP: 9.99D-01 1.05D+00 E= -2771.96562748696 Delta-E= 0.000638272628 Rises=F Damp=F DIIS: error= 9.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.96626575959 IErMin= 2 ErrMin= 4.80D-04 ErrMax= 9.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-03 BMatP= 9.38D-04 IDIUse=3 WtCom= 2.48D-01 WtEn= 7.52D-01 Coeff-Com: -0.462D-01 0.648D+00 0.398D+00 Coeff-En: 0.000D+00 0.631D+00 0.369D+00 Coeff: -0.115D-01 0.635D+00 0.376D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.87D-05 MaxDP=7.04D-03 DE= 6.38D-04 OVMax= 7.99D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 9.99D-01 1.07D+00 4.43D-01 E= -2771.96723096794 Delta-E= -0.001603480978 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.96723096794 IErMin= 4 ErrMin= 1.60D-04 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-05 BMatP= 9.38D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: -0.183D-01 0.210D+00 0.172D+00 0.637D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.183D-01 0.210D+00 0.171D+00 0.637D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=1.55D-03 DE=-1.60D-03 OVMax= 2.60D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 9.99D-01 1.08D+00 4.74D-01 7.31D-01 E= -2771.96724876811 Delta-E= -0.000017800176 Rises=F Damp=F DIIS: error= 9.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.96724876811 IErMin= 5 ErrMin= 9.49D-05 ErrMax= 9.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-05 BMatP= 3.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.655D-02 0.606D-01 0.660D-01 0.438D+00 0.442D+00 Coeff: -0.655D-02 0.606D-01 0.660D-01 0.438D+00 0.442D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.74D-06 MaxDP=6.12D-04 DE=-1.78D-05 OVMax= 1.25D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.93D-06 CP: 9.99D-01 1.08D+00 4.77D-01 8.47D-01 6.01D-01 E= -2771.96726297652 Delta-E= -0.000014208403 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.96726297652 IErMin= 6 ErrMin= 1.47D-05 ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-07 BMatP= 1.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-03 0.156D-02 0.912D-02 0.122D+00 0.192D+00 0.677D+00 Coeff: -0.755D-03 0.156D-02 0.912D-02 0.122D+00 0.192D+00 0.677D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=1.29D-04 DE=-1.42D-05 OVMax= 1.72D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 9.99D-01 1.08D+00 4.79D-01 8.61D-01 6.29D-01 CP: 7.76D-01 E= -2771.96726334625 Delta-E= -0.000000369737 Rises=F Damp=F DIIS: error= 6.66D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.96726334625 IErMin= 7 ErrMin= 6.66D-06 ErrMax= 6.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 5.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-03-0.649D-02-0.265D-02 0.176D-01 0.559D-01 0.380D+00 Coeff-Com: 0.555D+00 Coeff: 0.333D-03-0.649D-02-0.265D-02 0.176D-01 0.559D-01 0.380D+00 Coeff: 0.555D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.61D-07 MaxDP=3.93D-05 DE=-3.70D-07 OVMax= 5.14D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.43D-07 CP: 9.99D-01 1.08D+00 4.79D-01 8.64D-01 6.47D-01 CP: 8.41D-01 6.75D-01 E= -2771.96726343848 Delta-E= -0.000000092228 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.96726343848 IErMin= 8 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-09 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-03-0.330D-02-0.209D-02-0.191D-02 0.105D-01 0.130D+00 Coeff-Com: 0.269D+00 0.598D+00 Coeff: 0.221D-03-0.330D-02-0.209D-02-0.191D-02 0.105D-01 0.130D+00 Coeff: 0.269D+00 0.598D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=1.69D-05 DE=-9.22D-08 OVMax= 2.67D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 9.99D-01 1.08D+00 4.80D-01 8.65D-01 6.48D-01 CP: 8.55D-01 7.29D-01 8.40D-01 E= -2771.96726344370 Delta-E= -0.000000005215 Rises=F Damp=F DIIS: error= 9.40D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.96726344370 IErMin= 9 ErrMin= 9.40D-07 ErrMax= 9.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-09 BMatP= 7.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.803D-04-0.918D-03-0.841D-03-0.430D-02-0.340D-02 0.154D-01 Coeff-Com: 0.721D-01 0.373D+00 0.549D+00 Coeff: 0.803D-04-0.918D-03-0.841D-03-0.430D-02-0.340D-02 0.154D-01 Coeff: 0.721D-01 0.373D+00 0.549D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=7.65D-08 MaxDP=7.44D-06 DE=-5.22D-09 OVMax= 1.45D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.47D-08 CP: 9.99D-01 1.08D+00 4.80D-01 8.65D-01 6.49D-01 CP: 8.59D-01 7.42D-01 9.11D-01 6.84D-01 E= -2771.96726344522 Delta-E= -0.000000001522 Rises=F Damp=F DIIS: error= 3.32D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.96726344522 IErMin=10 ErrMin= 3.32D-07 ErrMax= 3.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 1.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-04-0.589D-04-0.189D-03-0.217D-02-0.330D-02-0.867D-02 Coeff-Com: 0.415D-02 0.129D+00 0.324D+00 0.557D+00 Coeff: 0.156D-04-0.589D-04-0.189D-03-0.217D-02-0.330D-02-0.867D-02 Coeff: 0.415D-02 0.129D+00 0.324D+00 0.557D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=2.93D-06 DE=-1.52D-09 OVMax= 3.35D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.87D-08 CP: 9.99D-01 1.08D+00 4.80D-01 8.66D-01 6.49D-01 CP: 8.60D-01 7.47D-01 9.33D-01 7.56D-01 6.96D-01 E= -2771.96726344531 Delta-E= -0.000000000091 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.96726344531 IErMin=11 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-11 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-05 0.121D-03 0.228D-04-0.653D-03-0.150D-02-0.795D-02 Coeff-Com: -0.918D-02 0.183D-01 0.111D+00 0.345D+00 0.545D+00 Coeff: -0.378D-05 0.121D-03 0.228D-04-0.653D-03-0.150D-02-0.795D-02 Coeff: -0.918D-02 0.183D-01 0.111D+00 0.345D+00 0.545D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=8.08D-07 DE=-9.09D-11 OVMax= 1.56D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.04D-09 CP: 9.99D-01 1.08D+00 4.80D-01 8.66D-01 6.49D-01 CP: 8.60D-01 7.48D-01 9.42D-01 7.75D-01 7.43D-01 CP: 6.34D-01 E= -2771.96726344531 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 2.83D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2771.96726344531 IErMin=12 ErrMin= 2.83D-08 ErrMax= 2.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-12 BMatP= 4.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-05 0.659D-04 0.238D-04-0.189D-03-0.541D-03-0.348D-02 Coeff-Com: -0.504D-02-0.655D-03 0.329D-01 0.136D+00 0.284D+00 0.557D+00 Coeff: -0.297D-05 0.659D-04 0.238D-04-0.189D-03-0.541D-03-0.348D-02 Coeff: -0.504D-02-0.655D-03 0.329D-01 0.136D+00 0.284D+00 0.557D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.48D-09 MaxDP=2.88D-07 DE= 3.64D-12 OVMax= 8.56D-07 SCF Done: E(RB3LYP) = -2771.96726345 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0072 KE= 2.752144956977D+03 PE=-1.823304812814D+04 EE= 6.832356893152D+03 Leave Link 502 at Wed Oct 22 23:15:32 2014, MaxMem= 1048576000 cpu: 1539.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 23:15:33 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 Wed Oct 22 23:15:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Oct 22 23:16:23 2014, MaxMem= 1048576000 cpu: 400.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.26777165D-01 4.18446620D-01 8.40674991D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002158874 -0.001211404 0.001688793 2 6 -0.001328068 0.001304175 -0.000061850 3 6 0.001324921 0.001833297 0.000564623 4 6 0.000222151 0.000409725 0.001850493 5 6 -0.000989195 -0.001749890 0.000468503 6 1 0.000556448 -0.001292267 -0.001231563 7 1 -0.001366879 -0.000340917 -0.000748167 8 1 -0.000650644 0.000056366 -0.000126905 9 1 -0.000531377 -0.001076419 0.000740931 10 8 0.001777574 0.001518543 -0.003759410 11 8 0.000263116 -0.000855032 0.002171300 12 8 -0.002087799 0.000804755 0.000821687 13 1 0.000432670 -0.002307701 0.000986307 14 8 0.000989282 0.000641863 -0.000400977 15 1 -0.000564775 0.000246204 -0.001561564 16 6 -0.004005933 -0.000585938 -0.000356062 17 8 -0.000712630 0.002156731 -0.002953479 18 8 0.002415858 0.000113362 0.003524648 19 6 0.001913864 -0.000888854 0.000004290 20 1 0.000940313 0.000681938 0.000048662 21 1 -0.000006178 0.000381856 -0.000135533 22 1 0.000360048 -0.000349404 -0.000321003 23 6 0.000495813 0.000265430 0.001880814 24 6 -0.001336606 0.001101315 -0.000363660 25 6 0.002616370 0.000476615 0.000035385 26 6 -0.000007221 -0.000540293 0.000431677 27 6 0.001437075 0.000940304 0.002098206 28 1 0.001154471 -0.000631790 -0.001064499 29 1 -0.000130801 -0.000999129 0.000621448 30 1 0.000155643 -0.001495751 -0.001030875 31 1 -0.001959705 -0.001097117 -0.002473276 32 1 -0.002144439 0.001698104 0.000898297 33 8 0.000333278 0.000340084 0.001899045 34 8 0.000622446 -0.001457242 -0.000686712 35 8 0.001847428 -0.001198208 0.000448583 36 1 -0.001501938 0.002788233 -0.000407112 37 8 0.001839894 -0.000400879 -0.000335337 38 1 -0.000044037 0.001441765 -0.000334071 39 6 0.000805736 -0.002272693 0.000399314 40 8 -0.001819928 0.001418078 -0.001409330 41 8 0.001419676 0.002438653 -0.001030128 42 6 -0.000249381 0.000363755 -0.000285893 43 1 -0.000009344 0.000011289 -0.000040704 44 1 0.000000034 0.000196711 0.000030188 45 1 0.000271641 -0.000113909 -0.000047557 46 6 -0.004243536 -0.004082130 0.000439637 47 6 -0.000357477 0.000662381 -0.001715720 48 6 -0.000326919 0.001394699 -0.000125243 49 6 -0.001074737 -0.001625067 0.001196422 50 6 0.001860808 0.003617676 0.001623049 51 1 -0.000093827 0.000995286 -0.000795426 52 1 0.001134297 -0.000562521 -0.001210181 53 1 -0.000952841 -0.000588581 -0.000313585 54 1 0.000003795 0.001304565 -0.000922182 55 1 0.000382600 -0.000118061 0.000783728 56 8 0.002292697 0.000707966 -0.002618107 57 8 0.001194585 0.000093975 0.001710492 58 1 -0.001498079 -0.000756320 0.001348909 59 8 -0.001246096 -0.000545154 -0.000788103 60 1 0.000805822 -0.002113118 -0.000035366 61 8 -0.000019490 0.000126871 -0.000279956 62 1 -0.001164007 -0.000000444 -0.001193156 63 6 0.003315962 0.003770138 0.002198745 64 8 -0.000270498 -0.000970039 -0.001042880 65 8 -0.003284440 -0.003157011 -0.001994295 66 6 -0.000449517 0.000019113 0.000486060 67 1 0.000434942 -0.000627365 0.000588095 68 1 -0.000290070 -0.000211433 0.000297794 69 1 -0.001111585 0.000823851 -0.000161774 70 19 0.000049864 -0.000923589 0.002075515 ------------------------------------------------------------------- Cartesian Forces: Max 0.004243536 RMS 0.001384146 Leave Link 716 at Wed Oct 22 23:16:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015771318 RMS 0.001951688 Search for a local minimum. Step number 18 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19517D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 15 17 18 DE= -1.18D-03 DEPred=-3.94D-03 R= 3.00D-01 Trust test= 3.00D-01 RLast= 4.49D-01 DXMaxT set to 7.14D-01 ITU= 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00317 0.00359 0.00436 0.00470 Eigenvalues --- 0.00497 0.00588 0.00818 0.00929 0.01082 Eigenvalues --- 0.01195 0.01283 0.01426 0.01475 0.01481 Eigenvalues --- 0.01525 0.01557 0.01576 0.01579 0.01583 Eigenvalues --- 0.01644 0.01652 0.01674 0.01786 0.01801 Eigenvalues --- 0.01912 0.02102 0.02169 0.02201 0.02347 Eigenvalues --- 0.02572 0.02726 0.03022 0.03080 0.03362 Eigenvalues --- 0.03490 0.03703 0.03855 0.04104 0.04430 Eigenvalues --- 0.04517 0.04558 0.04612 0.04679 0.04738 Eigenvalues --- 0.04786 0.04879 0.04992 0.05102 0.05126 Eigenvalues --- 0.05266 0.05463 0.05593 0.05656 0.06020 Eigenvalues --- 0.06038 0.06384 0.06408 0.06476 0.06713 Eigenvalues --- 0.06823 0.06940 0.07031 0.07233 0.07388 Eigenvalues --- 0.07469 0.07535 0.08069 0.08203 0.08791 Eigenvalues --- 0.09485 0.09603 0.10163 0.10320 0.10340 Eigenvalues --- 0.10522 0.10765 0.10806 0.10825 0.10906 Eigenvalues --- 0.11370 0.11874 0.12726 0.12863 0.13171 Eigenvalues --- 0.13918 0.15208 0.15613 0.15709 0.15825 Eigenvalues --- 0.15913 0.15939 0.15975 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16008 0.16020 0.16388 0.16530 Eigenvalues --- 0.16980 0.17152 0.17539 0.18025 0.18340 Eigenvalues --- 0.18825 0.19371 0.19913 0.20237 0.20761 Eigenvalues --- 0.20884 0.21836 0.22614 0.23529 0.23735 Eigenvalues --- 0.24166 0.24468 0.24778 0.24907 0.24957 Eigenvalues --- 0.24981 0.25110 0.25243 0.25377 0.25544 Eigenvalues --- 0.25897 0.26065 0.26165 0.26580 0.26821 Eigenvalues --- 0.27645 0.28141 0.28706 0.29107 0.29283 Eigenvalues --- 0.30479 0.30852 0.31166 0.31309 0.31463 Eigenvalues --- 0.31509 0.31568 0.31727 0.31835 0.31855 Eigenvalues --- 0.31927 0.31965 0.32006 0.32087 0.32128 Eigenvalues --- 0.32842 0.34003 0.34048 0.34090 0.34120 Eigenvalues --- 0.34189 0.34215 0.34220 0.34338 0.34392 Eigenvalues --- 0.34402 0.37772 0.39099 0.39939 0.40485 Eigenvalues --- 0.41711 0.41988 0.42345 0.42628 0.42982 Eigenvalues --- 0.43764 0.43977 0.44050 0.44345 0.44495 Eigenvalues --- 0.45051 0.45211 0.45467 0.45613 0.46741 Eigenvalues --- 0.47264 0.50436 0.51924 0.52946 0.54973 Eigenvalues --- 0.56155 0.57278 0.57396 0.57563 0.57709 Eigenvalues --- 0.57948 0.58120 0.62717 0.74192 0.95602 Eigenvalues --- 0.96893 0.98352 1.62161 2.73988 RFO step: Lambda=-3.26010212D-03 EMin= 2.60436041D-03 Quartic linear search produced a step of -0.39143. Iteration 1 RMS(Cart)= 0.09230331 RMS(Int)= 0.00182243 Iteration 2 RMS(Cart)= 0.00344229 RMS(Int)= 0.00005707 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00005703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005703 ITry= 1 IFail=0 DXMaxC= 4.03D-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 2.52314 0.00222 0.00027 0.00261 0.00289 2.52602 R2 2.60772 -0.00210 0.00352 -0.00202 0.00152 2.60925 R3 2.84553 0.00154 0.00266 0.00135 0.00401 2.84954 R4 2.94858 -0.00043 0.00101 -0.00278 -0.00177 2.94680 R5 2.05158 0.00118 0.00269 -0.00200 0.00069 2.05228 R6 2.72269 -0.00230 -0.00063 -0.00259 -0.00320 2.71950 R7 2.69598 -0.00127 0.00020 0.00107 0.00127 2.69725 R8 2.91700 0.00057 0.00069 -0.00234 -0.00167 2.91533 R9 2.06342 0.00141 0.00338 -0.00126 0.00211 2.06553 R10 2.67547 -0.00245 -0.00173 -0.00126 -0.00299 2.67248 R11 2.85464 0.00045 -0.00062 -0.00094 -0.00158 2.85306 R12 2.05792 0.00150 0.00337 -0.00171 0.00166 2.05958 R13 2.70178 -0.00211 -0.00309 0.00136 -0.00174 2.70005 R14 2.04758 0.00052 0.00186 -0.00124 0.00061 2.04819 R15 2.71783 0.00017 -0.00004 0.00292 0.00287 2.72071 R16 1.84372 -0.00182 -0.00186 0.00081 -0.00105 1.84267 R17 1.83702 -0.00155 -0.00234 0.00098 -0.00136 1.83566 R18 2.51454 -0.00279 -0.00216 -0.00519 -0.00735 2.50719 R19 2.30722 0.00068 0.00044 0.00047 0.00090 2.30812 R20 2.74090 -0.00268 -0.00354 0.00116 -0.00238 2.73852 R21 2.05790 0.00016 0.00041 -0.00039 0.00003 2.05793 R22 2.05743 -0.00003 0.00086 -0.00230 -0.00144 2.05599 R23 2.06567 0.00016 0.00060 -0.00035 0.00025 2.06592 R24 2.87847 0.00036 0.00638 -0.00421 0.00216 2.88064 R25 2.06816 0.00165 0.00322 -0.00215 0.00107 2.06923 R26 2.72777 -0.00319 -0.00068 0.00114 0.00045 2.72822 R27 2.89419 0.00086 0.00375 -0.00507 -0.00132 2.89287 R28 2.89519 -0.00126 0.00387 -0.00351 0.00034 2.89553 R29 2.06947 0.00206 0.00363 -0.00046 0.00316 2.07264 R30 2.69846 -0.00417 -0.00367 -0.00179 -0.00548 2.69298 R31 2.67863 -0.00569 -0.00417 0.00835 0.00418 2.68281 R32 2.94355 -0.00032 -0.00484 0.00019 -0.00463 2.93891 R33 2.07526 0.00104 0.00245 -0.00048 0.00197 2.07723 R34 2.67449 -0.00013 -0.00030 -0.00483 -0.00513 2.66936 R35 2.92259 0.00164 0.00248 -0.00153 0.00098 2.92357 R36 2.07142 0.00171 0.00345 -0.00095 0.00250 2.07392 R37 2.68371 -0.00191 -0.00173 -0.00107 -0.00279 2.68092 R38 2.05375 0.00328 0.00859 -0.00371 0.00489 2.05863 R39 2.70762 -0.00253 -0.00042 0.00387 0.00345 2.71107 R40 1.85668 -0.00177 -0.00172 0.00420 0.00249 1.85917 R41 1.83600 -0.00141 -0.00215 0.00081 -0.00133 1.83466 R42 2.52669 0.00043 0.00229 -0.00320 -0.00091 2.52578 R43 2.29629 -0.00075 0.00014 -0.00046 -0.00032 2.29597 R44 6.35262 0.00151 -0.00959 0.02149 0.01190 6.36452 R45 2.73881 0.00054 -0.00050 0.00251 0.00201 2.74082 R46 2.06299 0.00003 0.00015 -0.00028 -0.00013 2.06285 R47 2.06504 0.00014 0.00022 -0.00032 -0.00009 2.06495 R48 2.05674 0.00020 0.00052 -0.00038 0.00014 2.05688 R49 2.93551 -0.00733 -0.00902 -0.00377 -0.01284 2.92267 R50 2.06788 0.00118 0.00352 -0.00157 0.00195 2.06983 R51 2.68550 0.00098 0.00119 -0.00127 -0.00009 2.68541 R52 2.90417 0.00123 -0.00172 -0.00089 -0.00261 2.90156 R53 2.95436 0.00312 0.00326 0.00170 0.00501 2.95937 R54 2.06748 0.00063 0.00193 -0.00169 0.00024 2.06771 R55 2.68892 -0.00035 -0.00091 -0.00095 -0.00183 2.68709 R56 2.65835 -0.00091 0.00019 -0.00133 -0.00114 2.65721 R57 2.91532 0.00116 0.00038 -0.00020 0.00019 2.91551 R58 2.06165 0.00154 0.00345 -0.00141 0.00204 2.06369 R59 2.69228 -0.00143 -0.00170 0.00075 -0.00096 2.69132 R60 2.94922 -0.00057 0.00160 0.00258 0.00415 2.95336 R61 2.06159 0.00069 0.00100 -0.00117 -0.00017 2.06141 R62 2.70146 -0.00083 -0.00090 0.00326 0.00235 2.70382 R63 2.05376 0.00128 0.00487 -0.00546 -0.00059 2.05317 R64 1.84239 -0.00198 -0.00216 0.00042 -0.00175 1.84064 R65 1.83762 -0.00205 -0.00213 0.00028 -0.00185 1.83577 R66 1.83849 -0.00127 -0.00205 0.00121 -0.00084 1.83765 R67 2.50229 0.00023 0.00031 -0.00944 -0.00913 2.49316 R68 2.31332 0.00127 0.00011 0.00096 0.00107 2.31439 R69 2.74153 -0.00044 -0.00186 0.00143 -0.00043 2.74109 R70 2.05771 0.00031 0.00162 -0.00093 0.00068 2.05840 R71 2.05767 -0.00037 -0.00018 0.00051 0.00033 2.05800 R72 2.05931 0.00012 0.00020 -0.00062 -0.00042 2.05888 A1 2.13248 -0.00075 -0.00117 -0.00362 -0.00473 2.12775 A2 2.21338 0.00232 0.00059 -0.00818 -0.00757 2.20580 A3 1.93642 -0.00161 0.00086 0.01130 0.01218 1.94860 A4 1.93481 -0.00120 0.00024 -0.00090 -0.00067 1.93414 A5 1.99077 0.00134 -0.00003 -0.00212 -0.00216 1.98861 A6 1.99036 0.00398 -0.00077 -0.00004 -0.00080 1.98956 A7 1.82148 0.00083 -0.00026 0.00493 0.00468 1.82616 A8 1.90878 0.00071 0.00273 -0.00536 -0.00263 1.90615 A9 1.80615 -0.00613 -0.00186 0.00394 0.00208 1.80823 A10 1.94080 -0.00078 0.00099 -0.00385 -0.00292 1.93788 A11 1.87229 0.00013 0.00192 -0.00091 0.00103 1.87333 A12 1.99336 0.00102 -0.00157 0.00292 0.00136 1.99471 A13 1.87138 0.00113 0.00175 -0.00145 0.00031 1.87169 A14 1.92140 -0.00089 0.00145 -0.00350 -0.00203 1.91938 A15 1.85803 -0.00053 -0.00458 0.00715 0.00256 1.86059 A16 1.90140 -0.00101 -0.00018 -0.00170 -0.00190 1.89950 A17 1.85992 0.00035 0.00258 0.00026 0.00287 1.86279 A18 1.96100 0.00025 -0.00161 -0.00157 -0.00319 1.95781 A19 1.93749 0.00010 0.00068 0.00037 0.00106 1.93854 A20 1.95410 0.00070 -0.00032 0.00045 0.00012 1.95423 A21 1.84752 -0.00037 -0.00099 0.00231 0.00131 1.84884 A22 2.04110 0.00033 -0.00075 0.00336 0.00256 2.04366 A23 2.11842 0.00022 0.00189 -0.00192 -0.00007 2.11834 A24 2.12365 -0.00055 -0.00116 -0.00132 -0.00252 2.12113 A25 2.08184 -0.00006 -0.00472 0.00946 0.00475 2.08660 A26 2.09228 0.01577 0.00321 -0.00735 -0.00414 2.08814 A27 1.95508 -0.00215 -0.00494 -0.00171 -0.00665 1.94843 A28 1.89700 -0.00119 -0.00420 0.00004 -0.00417 1.89284 A29 2.10768 0.00390 0.00144 0.01347 0.01511 2.12280 A30 2.08687 0.00017 0.00377 -0.00755 -0.00358 2.08329 A31 2.08862 -0.00406 -0.00600 -0.00624 -0.01203 2.07658 A32 2.16047 -0.00036 -0.01044 0.01769 0.00725 2.16772 A33 1.83122 -0.00157 -0.00230 -0.00409 -0.00638 1.82483 A34 1.95224 0.00006 -0.00255 0.00623 0.00368 1.95592 A35 1.92142 -0.00027 -0.00214 0.00030 -0.00183 1.91960 A36 1.91825 0.00067 0.00392 -0.00213 0.00181 1.92006 A37 1.91416 0.00067 0.00138 -0.00056 0.00082 1.91497 A38 1.92439 0.00038 0.00155 -0.00002 0.00154 1.92594 A39 1.91192 -0.00025 0.00220 0.00995 0.01213 1.92406 A40 1.91225 -0.00112 0.00040 -0.01120 -0.01088 1.90137 A41 2.00106 0.00242 0.00262 -0.00548 -0.00307 1.99799 A42 1.91052 0.00127 -0.00166 0.00558 0.00401 1.91453 A43 1.89428 0.00031 -0.00058 0.01200 0.01144 1.90572 A44 1.83115 -0.00269 -0.00344 -0.01110 -0.01465 1.81650 A45 1.87249 0.00222 0.01387 -0.00045 0.01349 1.88598 A46 1.96651 0.00295 0.00293 -0.00044 0.00254 1.96905 A47 1.98401 -0.00373 -0.00735 -0.01375 -0.02100 1.96301 A48 1.90709 -0.00186 -0.00330 -0.01123 -0.01437 1.89272 A49 1.82117 0.00180 0.00060 0.01101 0.01165 1.83282 A50 1.90546 -0.00140 -0.00671 0.01499 0.00829 1.91375 A51 1.93145 -0.00156 0.00416 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0.00020 -0.00181 0.01277 0.01095 1.06024 D123 3.14093 0.00014 -0.00216 0.01323 0.01108 -3.13118 D124 -2.69166 -0.00074 -0.00262 -0.03476 -0.03738 -2.72904 D125 1.48696 0.00106 0.00237 -0.03222 -0.02989 1.45708 D126 -0.63077 -0.00005 -0.00091 -0.03426 -0.03517 -0.66594 D127 1.48909 0.00003 0.00032 -0.04181 -0.04144 1.44765 D128 -0.61547 0.00183 0.00531 -0.03928 -0.03395 -0.64942 D129 -2.73320 0.00072 0.00203 -0.04132 -0.03924 -2.77244 D130 -0.70853 -0.00316 -0.01140 -0.03657 -0.04800 -0.75653 D131 -2.81309 -0.00136 -0.00641 -0.03404 -0.04051 -2.85360 D132 1.35237 -0.00247 -0.00969 -0.03608 -0.04580 1.30657 D133 1.33754 -0.00068 -0.00362 0.01339 0.00969 1.34724 D134 -0.77811 -0.00033 -0.00018 0.01013 0.00995 -0.76816 D135 -2.80920 -0.00436 -0.00643 0.00448 -0.00210 -2.81130 D136 2.02413 -0.00051 -0.02315 0.06184 0.03871 2.06283 D137 -1.15508 0.00267 0.01162 0.09961 0.11118 -1.04391 D138 -2.20035 -0.00236 -0.03138 0.06151 0.03016 -2.17019 D139 0.90362 0.00082 0.00339 0.09929 0.10264 1.00626 D140 -0.11523 0.00087 -0.02617 0.07142 0.04531 -0.06991 D141 2.98875 0.00406 0.00860 0.10919 0.11778 3.10654 D142 1.71515 0.00023 0.00834 -0.01460 -0.00624 1.70890 D143 -0.33582 -0.00042 0.00512 -0.01401 -0.00889 -0.34471 D144 -2.36782 -0.00067 0.00514 -0.01600 -0.01086 -2.37868 D145 -0.30120 0.00049 0.00931 -0.01423 -0.00486 -0.30606 D146 -2.35217 -0.00016 0.00610 -0.01364 -0.00751 -2.35968 D147 1.89902 -0.00041 0.00611 -0.01562 -0.00948 1.88954 D148 -2.39218 0.00087 0.00868 -0.01708 -0.00837 -2.40055 D149 1.84003 0.00023 0.00546 -0.01649 -0.01102 1.82902 D150 -0.19196 -0.00003 0.00548 -0.01847 -0.01299 -0.20495 D151 -0.81112 -0.00059 -0.00465 0.01571 0.01107 -0.80005 D152 -2.90140 -0.00011 -0.00480 0.01594 0.01116 -2.89024 D153 1.31247 0.00181 0.00089 0.01900 0.01992 1.33239 D154 -0.69935 -0.00023 0.00101 0.02743 0.02843 -0.67092 D155 1.47186 0.00097 0.00322 0.02644 0.02966 1.50152 D156 -2.82752 -0.00020 -0.00216 0.02488 0.02272 -2.80480 D157 0.91871 -0.00081 -0.00809 -0.01377 -0.02187 0.89683 D158 3.01971 -0.00053 -0.00675 -0.01097 -0.01774 3.00197 D159 -1.27023 -0.00044 -0.01039 -0.01074 -0.02113 -1.29136 D160 2.99424 -0.00021 -0.00621 -0.01292 -0.01913 2.97511 D161 -1.18794 0.00007 -0.00486 -0.01012 -0.01500 -1.20294 D162 0.80530 0.00015 -0.00850 -0.00989 -0.01839 0.78692 D163 -1.28388 -0.00123 -0.00876 -0.01562 -0.02436 -1.30824 D164 0.81713 -0.00094 -0.00741 -0.01282 -0.02023 0.79689 D165 2.81037 -0.00086 -0.01106 -0.01259 -0.02362 2.78675 D166 -0.70491 0.00077 0.00088 0.02463 0.02554 -0.67936 D167 1.49432 -0.00008 -0.00057 0.02623 0.02563 1.51995 D168 -2.77250 -0.00020 -0.00031 0.02242 0.02212 -2.75038 D169 -2.47350 0.00054 0.00863 0.03779 0.04643 -2.42707 D170 -0.44050 -0.00093 -0.00087 0.03894 0.03810 -0.40240 D171 1.67436 -0.00045 0.00039 0.03922 0.03958 1.71394 D172 1.73383 0.00056 0.00568 0.03552 0.04123 1.77506 D173 -2.51635 -0.00091 -0.00382 0.03667 0.03289 -2.48346 D174 -0.40150 -0.00043 -0.00255 0.03694 0.03438 -0.36712 D175 -0.29577 0.00141 0.01142 0.03329 0.04471 -0.25106 D176 1.73724 -0.00006 0.00192 0.03444 0.03637 1.77361 D177 -2.43110 0.00042 0.00318 0.03471 0.03786 -2.39324 D178 1.38238 -0.00013 -0.01873 0.07749 0.05868 1.44105 D179 -0.81536 0.00114 -0.02081 0.07723 0.05649 -0.75886 D180 -2.88890 0.00083 -0.01786 0.07600 0.05815 -2.83075 D181 -0.08939 0.00097 0.00506 0.02549 0.03065 -0.05874 D182 3.09051 -0.00223 -0.03054 -0.01281 -0.04344 3.04707 D183 -0.94664 -0.00069 0.00030 -0.00913 -0.00881 -0.95545 D184 1.18843 0.00073 0.00416 -0.01143 -0.00729 1.18114 D185 -3.01639 -0.00018 0.00173 -0.01098 -0.00926 -3.02565 Item Value Threshold Converged? Maximum Force 0.015771 0.000450 NO RMS Force 0.001952 0.000300 NO Maximum Displacement 0.403187 0.001800 NO RMS Displacement 0.092372 0.001200 NO Predicted change in Energy=-3.073456D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:16:23 2014, MaxMem= 1048576000 cpu: 1.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.260563 0.559530 1.264432 2 6 0 -2.987472 -1.353112 0.452855 3 6 0 -4.193970 -1.609535 -0.501232 4 6 0 -5.523847 -1.201681 0.165914 5 6 0 -5.404436 0.219126 0.662367 6 1 0 -4.240600 -2.685962 -0.685217 7 1 0 -6.296828 -1.286239 -0.597758 8 1 0 -6.206312 0.935825 0.527889 9 1 0 -2.746062 -2.247948 1.018915 10 8 0 -3.236285 -0.347291 1.451559 11 8 0 -1.812950 -0.885178 -0.209551 12 8 0 -4.077589 -0.988012 -1.766212 13 1 0 -3.602160 -0.138718 -1.707145 14 8 0 -5.902518 -2.102181 1.208596 15 1 0 -5.368770 -1.903330 1.995471 16 6 0 -3.883519 1.933983 1.756881 17 8 0 -4.660983 2.611467 2.591642 18 8 0 -2.855545 2.454311 1.351466 19 6 0 -5.844571 2.066753 3.226050 20 1 0 -6.287082 2.911887 3.751287 21 1 0 -6.550567 1.668303 2.500438 22 1 0 -5.560880 1.293321 3.944723 23 6 0 -0.237481 -0.707527 -1.932728 24 6 0 1.111379 -1.175535 0.048431 25 6 0 0.971859 -2.619943 -0.443512 26 6 0 -0.491457 -2.917928 -0.877767 27 6 0 -1.260895 -1.644306 -1.301247 28 1 0 0.339990 -1.237435 -2.697403 29 1 0 1.217021 -3.269633 0.408598 30 1 0 -0.401948 -3.543046 -1.775353 31 1 0 -2.049899 -1.891904 -2.010416 32 1 0 0.516144 -1.069018 0.963475 33 8 0 0.649928 -0.220545 -0.903335 34 8 0 2.440370 -0.860062 0.435421 35 8 0 1.818704 -2.871126 -1.545827 36 1 0 2.741654 -2.891179 -1.205708 37 8 0 -1.248774 -3.566776 0.131253 38 1 0 -0.965014 -4.493727 0.184293 39 6 0 -0.833047 0.563835 -2.542986 40 8 0 0.140663 1.324679 -3.052358 41 8 0 -2.005993 0.880404 -2.530870 42 6 0 -0.279614 2.551268 -3.702320 43 1 0 -0.945223 2.320094 -4.536075 44 1 0 -0.800621 3.198995 -2.993061 45 1 0 0.637116 3.019683 -4.055772 46 6 0 4.055751 0.865741 0.543892 47 6 0 6.240680 0.068659 0.201188 48 6 0 5.748415 -0.381283 -1.215741 49 6 0 4.337116 -1.001938 -1.158174 50 6 0 3.307842 -0.093182 -0.411673 51 1 0 4.412008 1.748922 0.002812 52 1 0 6.416826 -1.156771 -1.595783 53 1 0 4.010250 -1.154512 -2.187660 54 1 0 2.719887 0.479624 -1.123476 55 1 0 6.892998 -0.686549 0.649952 56 8 0 5.158048 0.175739 1.116812 57 8 0 6.875178 1.322305 0.146411 58 1 0 7.399700 1.360586 -0.673428 59 8 0 5.810248 0.674826 -2.169215 60 1 0 5.541647 1.506135 -1.744376 61 8 0 4.394782 -2.311383 -0.584403 62 1 0 4.400976 -2.214160 0.383146 63 6 0 3.035132 1.432556 1.541203 64 8 0 3.076409 1.257929 2.848265 65 8 0 2.102447 2.061413 1.056870 66 6 0 4.044557 0.449671 3.564803 67 1 0 4.056795 -0.564729 3.168164 68 1 0 5.036094 0.895492 3.500578 69 1 0 3.687430 0.452235 4.594121 70 19 0 -0.483486 1.704612 0.606553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1503606 0.0529591 0.0488449 Leave Link 202 at Wed Oct 22 23:16:23 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5896.2852223348 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 Wed Oct 22 23:16:23 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.90D-04 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= 645 646 646 647 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:16:25 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:16:25 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0081-185347/Gau-62841.chk" B after Tr= 0.001367 -0.029550 0.000681 Rot= 0.999997 -0.001926 -0.001199 -0.000067 Ang= -0.26 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= -2771.79560348418 Leave Link 401 at Wed Oct 22 23:16:36 2014, MaxMem= 1048576000 cpu: 92.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 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= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.93148216347 DIIS: error= 2.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.93148216347 IErMin= 1 ErrMin= 2.31D-03 ErrMax= 2.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-02 BMatP= 2.07D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.31D-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=3.76D-04 MaxDP=2.67D-02 OVMax= 2.86D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.76D-04 CP: 1.00D+00 E= -2771.96907227971 Delta-E= -0.037590116242 Rises=F Damp=F DIIS: error= 3.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.96907227971 IErMin= 2 ErrMin= 3.07D-04 ErrMax= 3.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-04 BMatP= 2.07D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03 Coeff-Com: -0.428D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.427D-01 0.104D+01 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=8.66D-05 MaxDP=4.60D-03 DE=-3.76D-02 OVMax= 1.07D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 8.48D-05 CP: 1.00D+00 1.05D+00 E= -2771.96891532967 Delta-E= 0.000156950049 Rises=F Damp=F DIIS: error= 5.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.96907227971 IErMin= 2 ErrMin= 3.07D-04 ErrMax= 5.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-03 BMatP= 5.38D-04 IDIUse=3 WtCom= 3.09D-01 WtEn= 6.91D-01 Coeff-Com: -0.450D-01 0.633D+00 0.412D+00 Coeff-En: 0.000D+00 0.565D+00 0.435D+00 Coeff: -0.139D-01 0.586D+00 0.428D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.68D-05 MaxDP=4.69D-03 DE= 1.57D-04 OVMax= 1.08D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.42D-05 CP: 1.00D+00 1.07D+00 4.03D-01 E= -2771.96968282732 Delta-E= -0.000767497653 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.96968282732 IErMin= 4 ErrMin= 1.62D-04 ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-05 BMatP= 5.38D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: -0.165D-01 0.182D+00 0.250D+00 0.585D+00 Coeff-En: 0.000D+00 0.000D+00 0.522D-01 0.948D+00 Coeff: -0.165D-01 0.181D+00 0.249D+00 0.586D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=1.66D-03 DE=-7.67D-04 OVMax= 3.81D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.41D-06 CP: 1.00D+00 1.08D+00 4.96D-01 6.88D-01 E= -2771.96974524277 Delta-E= -0.000062415449 Rises=F Damp=F DIIS: error= 5.75D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.96974524277 IErMin= 5 ErrMin= 5.75D-05 ErrMax= 5.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-06 BMatP= 7.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-02 0.595D-01 0.119D+00 0.356D+00 0.471D+00 Coeff: -0.632D-02 0.595D-01 0.119D+00 0.356D+00 0.471D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.56D-06 MaxDP=4.81D-04 DE=-6.24D-05 OVMax= 1.05D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.65D-06 CP: 1.00D+00 1.08D+00 5.02D-01 7.54D-01 6.08D-01 E= -2771.96975172831 Delta-E= -0.000006485545 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.96975172831 IErMin= 6 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-07 BMatP= 7.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-03-0.228D-02 0.177D-01 0.782D-01 0.234D+00 0.673D+00 Coeff: -0.352D-03-0.228D-02 0.177D-01 0.782D-01 0.234D+00 0.673D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=9.43D-05 DE=-6.49D-06 OVMax= 1.75D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.13D-07 CP: 1.00D+00 1.08D+00 5.07D-01 7.66D-01 6.70D-01 CP: 7.72D-01 E= -2771.96975208841 Delta-E= -0.000000360096 Rises=F Damp=F DIIS: error= 5.89D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.96975208841 IErMin= 7 ErrMin= 5.89D-06 ErrMax= 5.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-08 BMatP= 5.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-03-0.749D-02-0.142D-02 0.109D-01 0.938D-01 0.396D+00 Coeff-Com: 0.508D+00 Coeff: 0.412D-03-0.749D-02-0.142D-02 0.109D-01 0.938D-01 0.396D+00 Coeff: 0.508D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.80D-07 MaxDP=6.03D-05 DE=-3.60D-07 OVMax= 7.47D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.12D-07 CP: 1.00D+00 1.08D+00 5.07D-01 7.67D-01 6.84D-01 CP: 8.09D-01 5.98D-01 E= -2771.96975215861 Delta-E= -0.000000070204 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.96975215861 IErMin= 8 ErrMin= 2.23D-06 ErrMax= 2.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-08 BMatP= 9.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-03-0.402D-02-0.237D-02-0.924D-03 0.324D-01 0.163D+00 Coeff-Com: 0.299D+00 0.513D+00 Coeff: 0.259D-03-0.402D-02-0.237D-02-0.924D-03 0.324D-01 0.163D+00 Coeff: 0.299D+00 0.513D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=1.87D-05 DE=-7.02D-08 OVMax= 4.10D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 1.08D+00 5.07D-01 7.68D-01 6.86D-01 CP: 8.21D-01 6.52D-01 7.05D-01 E= -2771.96975216584 Delta-E= -0.000000007229 Rises=F Damp=F DIIS: error= 7.98D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.96975216584 IErMin= 9 ErrMin= 7.98D-07 ErrMax= 7.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-09 BMatP= 1.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.787D-04-0.974D-03-0.123D-02-0.307D-02 0.651D-03 0.188D-01 Coeff-Com: 0.847D-01 0.336D+00 0.565D+00 Coeff: 0.787D-04-0.974D-03-0.123D-02-0.307D-02 0.651D-03 0.188D-01 Coeff: 0.847D-01 0.336D+00 0.565D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.26D-08 MaxDP=8.43D-06 DE=-7.23D-09 OVMax= 1.44D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.19D-08 CP: 1.00D+00 1.08D+00 5.07D-01 7.68D-01 6.87D-01 CP: 8.25D-01 6.72D-01 8.02D-01 6.93D-01 E= -2771.96975216749 Delta-E= -0.000000001650 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.96975216749 IErMin=10 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 1.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.938D-05-0.125D-04-0.322D-03-0.138D-02-0.317D-02-0.866D-02 Coeff-Com: 0.827D-02 0.104D+00 0.261D+00 0.640D+00 Coeff: 0.938D-05-0.125D-04-0.322D-03-0.138D-02-0.317D-02-0.866D-02 Coeff: 0.827D-02 0.104D+00 0.261D+00 0.640D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=1.33D-06 DE=-1.65D-09 OVMax= 2.40D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 1.00D+00 1.08D+00 5.07D-01 7.68D-01 6.87D-01 CP: 8.25D-01 6.77D-01 8.23D-01 7.42D-01 7.87D-01 E= -2771.96975216785 Delta-E= -0.000000000355 Rises=F Damp=F DIIS: error= 6.06D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.96975216785 IErMin=11 ErrMin= 6.06D-08 ErrMax= 6.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-11 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-05 0.121D-03-0.301D-04-0.408D-03-0.192D-02-0.736D-02 Coeff-Com: -0.595D-02 0.170D-01 0.784D-01 0.362D+00 0.558D+00 Coeff: -0.466D-05 0.121D-03-0.301D-04-0.408D-03-0.192D-02-0.736D-02 Coeff: -0.595D-02 0.170D-01 0.784D-01 0.362D+00 0.558D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.28D-09 MaxDP=4.65D-07 DE=-3.55D-10 OVMax= 9.02D-07 SCF Done: E(RB3LYP) = -2771.96975217 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0072 KE= 2.752237983018D+03 PE=-1.827235499135D+04 EE= 6.851862033827D+03 Leave Link 502 at Wed Oct 22 23:19:38 2014, MaxMem= 1048576000 cpu: 1443.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 23:19:38 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 22 23:19:38 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Oct 22 23:20:29 2014, MaxMem= 1048576000 cpu: 405.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.29979183D-01 2.56608390D-01 1.03831427D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207659 0.000220845 0.003441125 2 6 -0.003191292 0.000168270 0.000234257 3 6 0.001703203 0.000199274 0.000562561 4 6 -0.000022835 -0.000056393 0.001393142 5 6 -0.000372019 -0.001283354 -0.000145452 6 1 0.000682777 -0.000852481 -0.000690402 7 1 -0.000879986 -0.000129424 -0.000382363 8 1 0.000008029 -0.000575765 -0.000517464 9 1 -0.001053746 -0.000390426 0.000632372 10 8 0.002136094 0.003621978 -0.003240921 11 8 -0.000842607 -0.002169221 0.001972387 12 8 0.000021514 0.001798347 0.000293943 13 1 0.000554010 -0.001769208 -0.000238891 14 8 0.000554719 0.000689021 -0.000404631 15 1 -0.000503306 -0.000006898 -0.000630732 16 6 -0.000640789 -0.001035752 -0.004328624 17 8 -0.003571300 0.001336108 -0.000920824 18 8 0.002339865 -0.000943941 0.002730948 19 6 0.002433505 -0.000316600 0.001458941 20 1 0.000338498 0.000242630 0.000193761 21 1 -0.000338952 0.000703058 0.000263071 22 1 -0.000039328 -0.000476983 -0.000393388 23 6 -0.000109166 0.001562273 0.001659581 24 6 0.000159904 0.000284410 -0.000994319 25 6 0.000503484 0.000133091 -0.000090247 26 6 -0.000151580 0.000506463 0.000131289 27 6 0.001481897 0.000345559 -0.000050713 28 1 0.000429169 -0.000450584 -0.000447655 29 1 -0.000161579 -0.000730762 0.000488383 30 1 -0.000271738 -0.000813548 -0.000458956 31 1 -0.001618495 -0.000357417 -0.001068736 32 1 0.000253561 0.000092859 0.001396883 33 8 0.003932162 -0.001999708 -0.000092660 34 8 -0.000600983 -0.001058151 -0.000391774 35 8 0.000048816 -0.000177576 0.000682617 36 1 0.000094641 0.000090064 -0.001384041 37 8 0.001288880 -0.001432071 -0.000277844 38 1 -0.000118806 0.000612112 -0.000017343 39 6 0.000485413 0.002149119 -0.000057198 40 8 -0.000573361 0.000231964 -0.002531828 41 8 -0.000539076 -0.000380703 -0.000431303 42 6 -0.000318083 -0.000312136 0.000124526 43 1 -0.000035216 0.000064267 -0.000088912 44 1 0.000124095 0.000064870 0.000082501 45 1 0.000271312 -0.000216940 0.000099436 46 6 -0.001784860 -0.000690253 0.000513320 47 6 0.000094203 -0.000292065 -0.000726640 48 6 0.000072959 0.000781764 -0.000260534 49 6 -0.000835035 -0.001161081 0.001441524 50 6 0.000615337 0.002106319 0.000495471 51 1 0.000617667 0.000474494 -0.000895370 52 1 0.000697237 -0.000376056 -0.000427981 53 1 -0.000489752 -0.000077853 -0.000588423 54 1 -0.000762403 0.000728611 -0.000993466 55 1 0.000059665 -0.000603985 0.000276380 56 8 0.000633303 0.001463307 -0.001190661 57 8 0.000170733 -0.000031810 -0.000223531 58 1 -0.000387864 0.000047016 0.000642787 59 8 -0.000288548 0.000007464 0.000476315 60 1 0.000204876 -0.000740231 -0.000348421 61 8 0.000555718 0.000252150 0.000512642 62 1 -0.000535922 0.000186234 -0.000460317 63 6 -0.002126346 -0.003162281 -0.002679825 64 8 0.000270413 0.000247787 0.002265488 65 8 0.000814893 0.001119945 0.001064390 66 6 0.000066086 0.000177094 0.000439100 67 1 0.000156967 -0.000036210 0.000527043 68 1 0.000003723 -0.000183672 0.000203587 69 1 -0.000259245 0.000472296 0.000095462 70 19 -0.001662769 0.002110475 0.002277160 ------------------------------------------------------------------- Cartesian Forces: Max 0.004328624 RMS 0.001126626 Leave Link 716 at Wed Oct 22 23:20:29 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009172862 RMS 0.001215449 Search for a local minimum. Step number 19 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12154D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -2.49D-03 DEPred=-3.07D-03 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 5.13D-01 DXNew= 1.2000D+00 1.5378D+00 Trust test= 8.10D-01 RLast= 5.13D-01 DXMaxT set to 1.20D+00 ITU= 1 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00325 0.00370 0.00434 0.00471 Eigenvalues --- 0.00480 0.00613 0.00807 0.01011 0.01152 Eigenvalues --- 0.01205 0.01246 0.01409 0.01471 0.01480 Eigenvalues --- 0.01513 0.01558 0.01579 0.01582 0.01593 Eigenvalues --- 0.01643 0.01652 0.01675 0.01788 0.01857 Eigenvalues --- 0.01902 0.02069 0.02171 0.02198 0.02279 Eigenvalues --- 0.02612 0.02725 0.03052 0.03119 0.03374 Eigenvalues --- 0.03665 0.03774 0.03861 0.04162 0.04456 Eigenvalues --- 0.04528 0.04573 0.04631 0.04710 0.04747 Eigenvalues --- 0.04830 0.04897 0.05032 0.05066 0.05166 Eigenvalues --- 0.05445 0.05502 0.05625 0.05798 0.05987 Eigenvalues --- 0.06048 0.06362 0.06389 0.06529 0.06742 Eigenvalues --- 0.06825 0.07022 0.07092 0.07241 0.07430 Eigenvalues --- 0.07442 0.07526 0.07950 0.08124 0.08766 Eigenvalues --- 0.09553 0.09624 0.10145 0.10307 0.10345 Eigenvalues --- 0.10507 0.10770 0.10855 0.10899 0.10973 Eigenvalues --- 0.11319 0.11762 0.12725 0.12856 0.13182 Eigenvalues --- 0.13972 0.15230 0.15607 0.15679 0.15898 Eigenvalues --- 0.15924 0.15956 0.15961 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16007 0.16016 0.16413 0.16898 Eigenvalues --- 0.17162 0.17300 0.17974 0.18104 0.18308 Eigenvalues --- 0.18948 0.19329 0.19830 0.20451 0.20690 Eigenvalues --- 0.21304 0.21718 0.22584 0.23466 0.23771 Eigenvalues --- 0.24176 0.24515 0.24759 0.24868 0.24940 Eigenvalues --- 0.24988 0.25128 0.25241 0.25367 0.25699 Eigenvalues --- 0.25848 0.25967 0.26132 0.26596 0.26859 Eigenvalues --- 0.26919 0.28015 0.28324 0.29130 0.29576 Eigenvalues --- 0.30683 0.30764 0.30935 0.31455 0.31488 Eigenvalues --- 0.31523 0.31600 0.31718 0.31761 0.31858 Eigenvalues --- 0.31940 0.31987 0.32006 0.32084 0.32096 Eigenvalues --- 0.32919 0.34003 0.34051 0.34083 0.34106 Eigenvalues --- 0.34201 0.34217 0.34222 0.34342 0.34393 Eigenvalues --- 0.34403 0.37510 0.39086 0.39449 0.40431 Eigenvalues --- 0.41656 0.41997 0.42224 0.42612 0.42737 Eigenvalues --- 0.43743 0.43799 0.44049 0.44303 0.44472 Eigenvalues --- 0.44927 0.45176 0.45447 0.45610 0.46548 Eigenvalues --- 0.47210 0.49925 0.51986 0.52962 0.54769 Eigenvalues --- 0.55553 0.56574 0.57299 0.57447 0.57577 Eigenvalues --- 0.57772 0.58005 0.58122 0.74252 0.95601 Eigenvalues --- 0.96911 0.98341 1.54175 2.75060 RFO step: Lambda=-4.58922928D-03 EMin= 2.74706285D-03 Quartic linear search produced a step of -0.05827. Iteration 1 RMS(Cart)= 0.07124707 RMS(Int)= 0.00115419 Iteration 2 RMS(Cart)= 0.00240154 RMS(Int)= 0.00018090 Iteration 3 RMS(Cart)= 0.00000486 RMS(Int)= 0.00018088 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018088 ITry= 1 IFail=0 DXMaxC= 2.99D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52602 0.00169 -0.00017 0.00527 0.00522 2.53124 R2 2.60925 -0.00150 -0.00009 -0.00108 -0.00113 2.60812 R3 2.84954 -0.00065 -0.00023 -0.00385 -0.00409 2.84545 R4 2.94680 -0.00221 0.00010 -0.00983 -0.00983 2.93698 R5 2.05228 0.00042 -0.00004 0.00528 0.00524 2.05751 R6 2.71950 -0.00078 0.00019 -0.00202 -0.00189 2.71760 R7 2.69725 -0.00103 -0.00007 0.00456 0.00449 2.70173 R8 2.91533 0.00080 0.00010 0.00189 0.00195 2.91727 R9 2.06553 0.00093 -0.00012 0.00693 0.00680 2.07233 R10 2.67248 0.00002 0.00017 -0.00244 -0.00227 2.67022 R11 2.85306 0.00020 0.00009 -0.00357 -0.00340 2.84966 R12 2.05958 0.00091 -0.00010 0.00667 0.00657 2.06615 R13 2.70005 -0.00121 0.00010 -0.00488 -0.00478 2.69527 R14 2.04819 -0.00032 -0.00004 0.00099 0.00095 2.04915 R15 2.72071 0.00056 -0.00017 0.00403 0.00387 2.72457 R16 1.84267 -0.00128 0.00006 -0.00423 -0.00417 1.83851 R17 1.83566 -0.00079 0.00008 -0.00395 -0.00387 1.83179 R18 2.50719 0.00182 0.00043 0.00547 0.00590 2.51309 R19 2.30812 0.00066 -0.00005 0.00115 0.00110 2.30922 R20 2.73852 -0.00135 0.00014 -0.00963 -0.00949 2.72903 R21 2.05793 0.00014 0.00000 0.00118 0.00118 2.05910 R22 2.05599 -0.00021 0.00008 -0.00073 -0.00065 2.05534 R23 2.06592 0.00006 -0.00001 0.00155 0.00154 2.06746 R24 2.88064 0.00130 -0.00013 0.00970 0.00958 2.89022 R25 2.06923 0.00076 -0.00006 0.00538 0.00532 2.07455 R26 2.72822 0.00022 -0.00003 -0.00165 -0.00167 2.72655 R27 2.89287 0.00416 0.00008 0.01052 0.01060 2.90347 R28 2.89553 0.00037 -0.00002 0.00517 0.00516 2.90069 R29 2.07264 0.00104 -0.00018 0.00874 0.00855 2.08119 R30 2.69298 -0.00053 0.00032 -0.00882 -0.00848 2.68450 R31 2.68281 -0.00297 -0.00024 -0.00168 -0.00192 2.68089 R32 2.93891 -0.00011 0.00027 -0.00431 -0.00405 2.93486 R33 2.07723 0.00077 -0.00011 0.00612 0.00600 2.08323 R34 2.66936 0.00065 0.00030 -0.00383 -0.00353 2.66583 R35 2.92357 0.00142 -0.00006 0.00671 0.00663 2.93020 R36 2.07392 0.00082 -0.00015 0.00677 0.00663 2.08055 R37 2.68092 -0.00046 0.00016 -0.00321 -0.00304 2.67787 R38 2.05863 0.00195 -0.00028 0.01564 0.01535 2.07398 R39 2.71107 -0.00126 -0.00020 -0.00413 -0.00433 2.70674 R40 1.85917 -0.00039 -0.00014 0.00025 0.00010 1.85927 R41 1.83466 -0.00062 0.00008 -0.00379 -0.00371 1.83095 R42 2.52578 0.00041 0.00005 0.00211 0.00216 2.52794 R43 2.29597 0.00041 0.00002 0.00103 0.00105 2.29702 R44 6.36452 0.00267 -0.00069 0.11447 0.11378 6.47830 R45 2.74082 -0.00045 -0.00012 -0.00399 -0.00411 2.73671 R46 2.06285 0.00007 0.00001 0.00047 0.00048 2.06333 R47 2.06495 0.00003 0.00001 0.00072 0.00073 2.06568 R48 2.05688 0.00011 -0.00001 0.00110 0.00109 2.05797 R49 2.92267 -0.00129 0.00075 -0.01845 -0.01769 2.90498 R50 2.06983 0.00102 -0.00011 0.00822 0.00810 2.07793 R51 2.68541 -0.00010 0.00001 -0.00084 -0.00087 2.68454 R52 2.90156 0.00148 0.00015 0.00062 0.00077 2.90233 R53 2.95937 0.00004 -0.00029 0.00109 0.00079 2.96016 R54 2.06771 0.00057 -0.00001 0.00424 0.00423 2.07194 R55 2.68709 0.00018 0.00011 0.00044 0.00051 2.68760 R56 2.65721 -0.00010 0.00007 -0.00050 -0.00043 2.65678 R57 2.91551 0.00046 -0.00001 -0.00013 -0.00012 2.91538 R58 2.06369 0.00084 -0.00012 0.00661 0.00649 2.07018 R59 2.69132 -0.00064 0.00006 -0.00294 -0.00288 2.68844 R60 2.95336 -0.00017 -0.00024 0.00529 0.00509 2.95845 R61 2.06141 0.00071 0.00001 0.00454 0.00455 2.06596 R62 2.70382 -0.00038 -0.00014 0.00123 0.00109 2.70491 R63 2.05317 0.00145 0.00003 0.00785 0.00789 2.06106 R64 1.84064 -0.00075 0.00010 -0.00412 -0.00402 1.83662 R65 1.83577 -0.00084 0.00011 -0.00448 -0.00437 1.83140 R66 1.83765 -0.00044 0.00005 -0.00310 -0.00305 1.83459 R67 2.49316 0.00343 0.00053 0.01077 0.01131 2.50446 R68 2.31439 -0.00047 -0.00006 -0.00115 -0.00122 2.31317 R69 2.74109 0.00036 0.00003 -0.00224 -0.00222 2.73887 R70 2.05840 -0.00016 -0.00004 0.00126 0.00122 2.05961 R71 2.05800 -0.00009 -0.00002 0.00069 0.00067 2.05867 R72 2.05888 0.00018 0.00002 0.00110 0.00113 2.06001 A1 2.12775 -0.00066 0.00028 -0.00104 -0.00101 2.12673 A2 2.20580 0.00304 0.00044 -0.01040 -0.00998 2.19582 A3 1.94860 -0.00243 -0.00071 0.01031 0.00956 1.95816 A4 1.93414 -0.00076 0.00004 -0.00239 -0.00226 1.93188 A5 1.98861 0.00186 0.00013 0.00602 0.00564 1.99425 A6 1.98956 -0.00053 0.00005 -0.01075 -0.01063 1.97893 A7 1.82616 0.00043 -0.00027 0.00999 0.00985 1.83601 A8 1.90615 0.00198 0.00015 0.00941 0.00952 1.91568 A9 1.80823 -0.00293 -0.00012 -0.01062 -0.01058 1.79765 A10 1.93788 -0.00075 0.00017 -0.00227 -0.00245 1.93543 A11 1.87333 0.00033 -0.00006 0.00190 0.00196 1.87529 A12 1.99471 -0.00050 -0.00008 -0.00634 -0.00634 1.98838 A13 1.87169 0.00054 -0.00002 0.00508 0.00515 1.87684 A14 1.91938 0.00079 0.00012 0.00600 0.00625 1.92563 A15 1.86059 -0.00034 -0.00015 -0.00381 -0.00405 1.85654 A16 1.89950 -0.00061 0.00011 0.00040 0.00041 1.89991 A17 1.86279 0.00028 -0.00017 0.00807 0.00796 1.87074 A18 1.95781 0.00030 0.00019 -0.00288 -0.00269 1.95512 A19 1.93854 0.00002 -0.00006 -0.00083 -0.00084 1.93770 A20 1.95423 0.00034 -0.00001 0.00021 0.00019 1.95442 A21 1.84884 -0.00031 -0.00008 -0.00470 -0.00479 1.84405 A22 2.04366 0.00059 -0.00015 0.01017 0.00976 2.05342 A23 2.11834 0.00036 0.00000 0.00196 0.00185 2.12020 A24 2.12113 -0.00095 0.00015 -0.01246 -0.01241 2.10871 A25 2.08660 -0.00039 -0.00028 0.00743 0.00660 2.09320 A26 2.08814 0.00917 0.00024 0.01844 0.01868 2.10681 A27 1.94843 -0.00008 0.00039 -0.00763 -0.00725 1.94118 A28 1.89284 -0.00014 0.00024 -0.00366 -0.00342 1.88941 A29 2.12280 0.00242 -0.00088 0.01990 0.01739 2.14019 A30 2.08329 -0.00084 0.00021 -0.00021 -0.00164 2.08165 A31 2.07658 -0.00149 0.00070 -0.01654 -0.01746 2.05912 A32 2.16772 0.00232 -0.00042 0.01095 0.01052 2.17825 A33 1.82483 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0.00676 D141 3.10654 -0.00050 -0.00686 -0.00007 -0.00683 3.09971 D142 1.70890 -0.00001 0.00036 -0.00309 -0.00270 1.70620 D143 -0.34471 -0.00021 0.00052 -0.00971 -0.00919 -0.35390 D144 -2.37868 -0.00021 0.00063 -0.00819 -0.00757 -2.38625 D145 -0.30606 0.00008 0.00028 0.00425 0.00458 -0.30148 D146 -2.35968 -0.00012 0.00044 -0.00237 -0.00191 -2.36159 D147 1.88954 -0.00011 0.00055 -0.00086 -0.00029 1.88925 D148 -2.40055 0.00032 0.00049 0.00101 0.00151 -2.39904 D149 1.82902 0.00012 0.00064 -0.00561 -0.00498 1.82404 D150 -0.20495 0.00012 0.00076 -0.00410 -0.00336 -0.20830 D151 -0.80005 0.00009 -0.00065 0.00646 0.00591 -0.79414 D152 -2.89024 0.00026 -0.00065 0.01247 0.01190 -2.87834 D153 1.33239 0.00041 -0.00116 0.02002 0.01888 1.35127 D154 -0.67092 -0.00010 -0.00166 0.01000 0.00829 -0.66263 D155 1.50152 0.00015 -0.00173 0.01252 0.01079 1.51232 D156 -2.80480 -0.00004 -0.00132 0.00046 -0.00082 -2.80562 D157 0.89683 -0.00035 0.00127 -0.01090 -0.00964 0.88719 D158 3.00197 -0.00016 0.00103 -0.00420 -0.00317 2.99879 D159 -1.29136 0.00005 0.00123 -0.00915 -0.00793 -1.29929 D160 2.97511 -0.00025 0.00111 -0.00833 -0.00721 2.96790 D161 -1.20294 -0.00006 0.00087 -0.00163 -0.00075 -1.20369 D162 0.78692 0.00015 0.00107 -0.00658 -0.00551 0.78141 D163 -1.30824 -0.00039 0.00142 -0.01478 -0.01338 -1.32162 D164 0.79689 -0.00021 0.00118 -0.00808 -0.00691 0.78998 D165 2.78675 0.00000 0.00138 -0.01304 -0.01167 2.77508 D166 -0.67936 0.00022 -0.00149 0.00693 0.00545 -0.67392 D167 1.51995 -0.00024 -0.00149 0.00261 0.00110 1.52105 D168 -2.75038 -0.00002 -0.00129 0.00478 0.00351 -2.74687 D169 -2.42707 -0.00034 -0.00271 0.01648 0.01378 -2.41329 D170 -0.40240 -0.00036 -0.00222 -0.00414 -0.00642 -0.40882 D171 1.71394 0.00010 -0.00231 0.00819 0.00590 1.71985 D172 1.77506 -0.00036 -0.00240 0.00908 0.00667 1.78173 D173 -2.48346 -0.00037 -0.00192 -0.01155 -0.01352 -2.49698 D174 -0.36712 0.00008 -0.00200 0.00079 -0.00120 -0.36831 D175 -0.25106 -0.00030 -0.00261 0.01473 0.01213 -0.23893 D176 1.77361 -0.00032 -0.00212 -0.00590 -0.00807 1.76554 D177 -2.39324 0.00014 -0.00221 0.00644 0.00426 -2.38898 D178 1.44105 0.00034 -0.00342 0.05879 0.05537 1.49643 D179 -0.75886 0.00026 -0.00329 0.05737 0.05408 -0.70479 D180 -2.83075 0.00031 -0.00339 0.05876 0.05536 -2.77539 D181 -0.05874 -0.00051 -0.00179 -0.02763 -0.02944 -0.08818 D182 3.04707 0.00116 0.00253 0.05375 0.05631 3.10337 D183 -0.95545 -0.00057 0.00051 -0.01701 -0.01656 -0.97201 D184 1.18114 0.00013 0.00042 -0.00871 -0.00824 1.17290 D185 -3.02565 -0.00042 0.00054 -0.01708 -0.01652 -3.04216 Item Value Threshold Converged? Maximum Force 0.009173 0.000450 NO RMS Force 0.001215 0.000300 NO Maximum Displacement 0.299054 0.001800 NO RMS Displacement 0.070894 0.001200 NO Predicted change in Energy=-2.819971D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:20:30 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.308100 0.571285 1.231462 2 6 0 -2.989259 -1.346835 0.499958 3 6 0 -4.163077 -1.640353 -0.475480 4 6 0 -5.516247 -1.254881 0.159751 5 6 0 -5.440989 0.173311 0.637857 6 1 0 -4.178619 -2.722059 -0.655127 7 1 0 -6.280580 -1.369860 -0.613563 8 1 0 -6.262303 0.860396 0.466986 9 1 0 -2.764474 -2.223004 1.105977 10 8 0 -3.253869 -0.293954 1.443108 11 8 0 -1.802693 -0.897548 -0.159005 12 8 0 -4.022917 -1.028349 -1.741350 13 1 0 -3.519035 -0.198558 -1.677486 14 8 0 -5.889834 -2.149145 1.206164 15 1 0 -5.377360 -1.922119 1.997023 16 6 0 -3.980016 1.980385 1.648680 17 8 0 -4.777067 2.699756 2.433389 18 8 0 -2.907772 2.466236 1.320821 19 6 0 -5.918012 2.178686 3.149116 20 1 0 -6.332384 3.048560 3.657948 21 1 0 -6.662978 1.747015 2.484550 22 1 0 -5.593139 1.438478 3.886340 23 6 0 -0.222208 -0.683989 -1.871762 24 6 0 1.137965 -1.207010 0.078526 25 6 0 1.000883 -2.637789 -0.460212 26 6 0 -0.467259 -2.928191 -0.875212 27 6 0 -1.244621 -1.642841 -1.259836 28 1 0 0.359539 -1.197739 -2.648167 29 1 0 1.266260 -3.319155 0.364772 30 1 0 -0.397280 -3.536716 -1.790064 31 1 0 -2.035813 -1.877847 -1.983234 32 1 0 0.565738 -1.122046 1.015672 33 8 0 0.671225 -0.225170 -0.835900 34 8 0 2.471722 -0.887417 0.441247 35 8 0 1.815339 -2.843019 -1.593620 36 1 0 2.751180 -2.829673 -1.290222 37 8 0 -1.193193 -3.606990 0.134904 38 1 0 -0.897673 -4.529470 0.156402 39 6 0 -0.825323 0.594523 -2.473701 40 8 0 0.134533 1.346875 -3.023394 41 8 0 -1.998719 0.911415 -2.458236 42 6 0 -0.292473 2.566436 -3.677335 43 1 0 -0.989150 2.334163 -4.485338 44 1 0 -0.777196 3.235260 -2.961372 45 1 0 0.620908 3.012687 -4.067951 46 6 0 4.057871 0.831457 0.566887 47 6 0 6.243628 0.043789 0.136010 48 6 0 5.723658 -0.366438 -1.283536 49 6 0 4.308741 -0.976876 -1.209579 50 6 0 3.301710 -0.086027 -0.407576 51 1 0 4.392186 1.742907 0.050553 52 1 0 6.384950 -1.134614 -1.699105 53 1 0 3.953610 -1.101099 -2.236061 54 1 0 2.691076 0.513596 -1.083689 55 1 0 6.896141 -0.732624 0.552610 56 8 0 5.182909 0.131613 1.079332 57 8 0 6.887883 1.293265 0.118063 58 1 0 7.395428 1.359645 -0.708119 59 8 0 5.766545 0.705664 -2.217729 60 1 0 5.512729 1.526357 -1.769112 61 8 0 4.371590 -2.304050 -0.677133 62 1 0 4.352053 -2.238615 0.291287 63 6 0 3.037940 1.333829 1.599451 64 8 0 3.116720 1.180446 2.913491 65 8 0 2.099775 1.973751 1.142602 66 6 0 4.114221 0.427984 3.647935 67 1 0 4.159700 -0.604762 3.302609 68 1 0 5.093689 0.897125 3.562241 69 1 0 3.759264 0.470554 4.677759 70 19 0 -0.478597 1.745908 0.736664 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1498864 0.0526929 0.0486173 Leave Link 202 at Wed Oct 22 23:20:30 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 5885.8386483613 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 Wed Oct 22 23:20:30 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.90D-04 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= 652 652 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:20:31 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 Wed Oct 22 23:20:31 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_input0081-185347/Gau-62841.chk" B after Tr= -0.001921 -0.003315 0.012551 Rot= 0.999999 -0.001362 0.000200 0.000324 Ang= -0.16 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -2771.79571373015 Leave Link 401 at Wed Oct 22 23:20:43 2014, MaxMem= 1048576000 cpu: 92.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 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= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.94686258831 DIIS: error= 2.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.94686258831 IErMin= 1 ErrMin= 2.05D-03 ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-02 BMatP= 1.27D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 GapD= 0.907 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.07D-04 MaxDP=1.74D-02 OVMax= 2.14D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.07D-04 CP: 1.00D+00 E= -2771.96982062653 Delta-E= -0.022958038218 Rises=F Damp=F DIIS: error= 2.53D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.96982062653 IErMin= 2 ErrMin= 2.53D-04 ErrMax= 2.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-04 BMatP= 1.27D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 Coeff-Com: -0.388D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.387D-01 0.104D+01 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=6.80D-05 MaxDP=3.49D-03 DE=-2.30D-02 OVMax= 6.33D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.55D-05 CP: 1.00D+00 1.06D+00 E= -2771.96972744107 Delta-E= 0.000093185456 Rises=F Damp=F DIIS: error= 3.70D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.96982062653 IErMin= 2 ErrMin= 2.53D-04 ErrMax= 3.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-04 BMatP= 3.33D-04 IDIUse=3 WtCom= 3.42D-01 WtEn= 6.58D-01 Coeff-Com: -0.435D-01 0.626D+00 0.418D+00 Coeff-En: 0.000D+00 0.563D+00 0.437D+00 Coeff: -0.149D-01 0.584D+00 0.431D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=4.24D-05 MaxDP=3.31D-03 DE= 9.32D-05 OVMax= 5.94D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.84D-05 CP: 1.00D+00 1.08D+00 4.23D-01 E= -2771.97018590342 Delta-E= -0.000458462344 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.97018590342 IErMin= 4 ErrMin= 1.49D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-05 BMatP= 3.33D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.192D-01 0.219D+00 0.266D+00 0.534D+00 Coeff-En: 0.000D+00 0.000D+00 0.555D-01 0.944D+00 Coeff: -0.191D-01 0.219D+00 0.266D+00 0.534D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=9.96D-04 DE=-4.58D-04 OVMax= 1.78D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.11D-06 CP: 1.00D+00 1.08D+00 4.89D-01 6.17D-01 E= -2771.97022723239 Delta-E= -0.000041328976 Rises=F Damp=F DIIS: error= 4.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.97022723239 IErMin= 5 ErrMin= 4.22D-05 ErrMax= 4.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-06 BMatP= 5.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.706D-02 0.699D-01 0.121D+00 0.327D+00 0.490D+00 Coeff: -0.706D-02 0.699D-01 0.121D+00 0.327D+00 0.490D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=3.69D-06 MaxDP=3.61D-04 DE=-4.13D-05 OVMax= 5.69D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.20D-06 CP: 1.00D+00 1.08D+00 5.04D-01 6.79D-01 6.40D-01 E= -2771.97023145452 Delta-E= -0.000004222127 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.97023145452 IErMin= 6 ErrMin= 1.30D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-07 BMatP= 5.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.740D-02 0.309D-01 0.108D+00 0.268D+00 0.587D+00 Coeff: -0.122D-02 0.740D-02 0.309D-01 0.108D+00 0.268D+00 0.587D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=8.62D-05 DE=-4.22D-06 OVMax= 1.45D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.54D-07 CP: 1.00D+00 1.08D+00 5.05D-01 6.92D-01 6.85D-01 CP: 7.25D-01 E= -2771.97023174157 Delta-E= -0.000000287053 Rises=F Damp=F DIIS: error= 4.28D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.97023174157 IErMin= 7 ErrMin= 4.28D-06 ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-08 BMatP= 4.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-03-0.508D-02 0.279D-02 0.217D-01 0.984D-01 0.344D+00 Coeff-Com: 0.538D+00 Coeff: 0.186D-03-0.508D-02 0.279D-02 0.217D-01 0.984D-01 0.344D+00 Coeff: 0.538D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=4.59D-07 MaxDP=4.41D-05 DE=-2.87D-07 OVMax= 1.02D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.89D-07 CP: 1.00D+00 1.08D+00 5.06D-01 6.93D-01 7.01D-01 CP: 7.60D-01 5.69D-01 E= -2771.97023179245 Delta-E= -0.000000050877 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.97023179245 IErMin= 8 ErrMin= 1.56D-06 ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-09 BMatP= 6.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-03-0.371D-02-0.133D-02 0.191D-02 0.314D-01 0.142D+00 Coeff-Com: 0.327D+00 0.502D+00 Coeff: 0.222D-03-0.371D-02-0.133D-02 0.191D-02 0.314D-01 0.142D+00 Coeff: 0.327D+00 0.502D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=2.01D-05 DE=-5.09D-08 OVMax= 4.38D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 1.08D+00 5.06D-01 6.94D-01 7.03D-01 CP: 7.70D-01 6.54D-01 6.36D-01 E= -2771.97023180026 Delta-E= -0.000000007807 Rises=F Damp=F DIIS: error= 5.07D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.97023180026 IErMin= 9 ErrMin= 5.07D-07 ErrMax= 5.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 9.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.972D-04-0.131D-02-0.119D-02-0.250D-02 0.198D-02 0.251D-01 Coeff-Com: 0.101D+00 0.290D+00 0.587D+00 Coeff: 0.972D-04-0.131D-02-0.119D-02-0.250D-02 0.198D-02 0.251D-01 Coeff: 0.101D+00 0.290D+00 0.587D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=5.47D-08 MaxDP=4.93D-06 DE=-7.81D-09 OVMax= 1.12D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.79D-08 CP: 1.00D+00 1.08D+00 5.06D-01 6.94D-01 7.05D-01 CP: 7.75D-01 6.59D-01 7.19D-01 7.55D-01 E= -2771.97023180121 Delta-E= -0.000000000957 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.97023180121 IErMin=10 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-11 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-04-0.195D-03-0.399D-03-0.138D-02-0.249D-02-0.380D-02 Coeff-Com: 0.131D-01 0.880D-01 0.294D+00 0.614D+00 Coeff: 0.209D-04-0.195D-03-0.399D-03-0.138D-02-0.249D-02-0.380D-02 Coeff: 0.131D-01 0.880D-01 0.294D+00 0.614D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=1.60D-06 DE=-9.57D-10 OVMax= 2.39D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 1.00D+00 1.08D+00 5.06D-01 6.94D-01 7.04D-01 CP: 7.75D-01 6.66D-01 7.30D-01 8.17D-01 7.52D-01 E= -2771.97023180123 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 9.66D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.97023180123 IErMin=11 ErrMin= 9.66D-08 ErrMax= 9.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-11 BMatP= 9.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-06 0.577D-04-0.906D-04-0.535D-03-0.183D-02-0.581D-02 Coeff-Com: -0.550D-02 0.163D-01 0.102D+00 0.380D+00 0.515D+00 Coeff: 0.184D-06 0.577D-04-0.906D-04-0.535D-03-0.183D-02-0.581D-02 Coeff: -0.550D-02 0.163D-01 0.102D+00 0.380D+00 0.515D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=7.55D-09 MaxDP=8.72D-07 DE=-2.00D-11 OVMax= 1.16D-06 SCF Done: E(RB3LYP) = -2771.97023180 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0072 KE= 2.752169558685D+03 PE=-1.825159531932D+04 EE= 6.841616880477D+03 Leave Link 502 at Wed Oct 22 23:23:42 2014, MaxMem= 1048576000 cpu: 1430.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 23:23:43 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 22 23:23:43 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Oct 22 23:24:33 2014, MaxMem= 1048576000 cpu: 402.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.99979398D-01 4.24724201D-01 1.17393289D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004961225 0.000772189 -0.001947695 2 6 0.000193634 0.000157047 -0.003336202 3 6 0.000594444 -0.003421348 -0.000253442 4 6 -0.001365384 -0.000824747 -0.000743135 5 6 0.000332591 0.000424226 -0.000551510 6 1 0.000318556 0.001024524 0.001015445 7 1 0.001285692 0.000531990 0.000489793 8 1 0.000338321 0.000105285 0.000891267 9 1 0.000063037 0.000502503 0.000338644 10 8 0.001145699 0.003876611 -0.000992123 11 8 0.000491394 -0.004608660 0.003112821 12 8 -0.002943722 0.001855762 0.000312819 13 1 0.000994159 0.001619948 -0.000990121 14 8 -0.000232390 -0.000700254 -0.000280234 15 1 0.000152960 0.000029424 0.001402052 16 6 0.009858932 -0.003846719 0.010292610 17 8 -0.003833012 0.000753247 -0.005322337 18 8 -0.000095417 0.000338526 -0.003801949 19 6 0.001212345 -0.000540053 0.001471059 20 1 -0.000427458 -0.000667662 0.000323721 21 1 -0.000892160 -0.000022791 -0.001216940 22 1 -0.000127765 -0.000171309 -0.000592874 23 6 -0.000430848 0.000569248 -0.000370336 24 6 0.000718736 0.001167192 0.000909247 25 6 -0.000450530 0.000441421 0.000683859 26 6 -0.000713737 -0.000060202 0.000069544 27 6 -0.001210827 0.000687783 -0.004578390 28 1 -0.001256409 0.000298540 0.000558380 29 1 0.000020222 0.000540402 -0.000975420 30 1 0.000045026 0.001138134 0.001030746 31 1 0.002510544 0.000583071 0.002775456 32 1 0.000545840 -0.001206574 -0.001803627 33 8 -0.002114432 0.000536321 -0.001332448 34 8 -0.001153092 -0.003190389 0.000941590 35 8 0.000073527 0.000524627 0.000232109 36 1 0.000583300 -0.001505949 -0.000550170 37 8 -0.002516137 0.002358669 0.000746335 38 1 0.000053574 -0.001044160 0.000227199 39 6 0.001003987 0.001272759 -0.002687580 40 8 0.000678724 -0.002360954 0.000796100 41 8 -0.000809859 -0.001486688 0.001746946 42 6 -0.000020531 0.000323930 -0.000144283 43 1 0.000007721 -0.000104747 0.000145292 44 1 0.000069721 -0.000207399 -0.000016874 45 1 -0.000289048 0.000068586 -0.000039360 46 6 0.003147904 0.000632261 -0.002173293 47 6 0.000108829 -0.000785411 0.001713860 48 6 0.000511043 -0.000774966 -0.000884504 49 6 -0.000581363 -0.001101063 -0.000338278 50 6 0.000599685 -0.000012879 -0.002931799 51 1 -0.000173250 -0.000476778 0.001562691 52 1 -0.001122345 0.000510378 0.001135011 53 1 0.000259167 0.001057113 0.000622493 54 1 0.000800175 -0.001828875 0.000808660 55 1 -0.000576754 0.000349094 -0.000615742 56 8 -0.001782419 -0.000053288 0.003646911 57 8 -0.001192608 -0.000170290 -0.001147065 58 1 0.000891154 0.000322605 -0.001058421 59 8 0.000852844 0.000360119 0.000842959 60 1 -0.000454240 0.001682268 0.000412982 61 8 0.001203125 0.000346549 -0.000492742 62 1 -0.000299127 0.000388314 0.001283066 63 6 0.004738182 0.005660026 0.003069843 64 8 -0.001203854 -0.001332802 -0.003597476 65 8 -0.001674279 -0.001145072 0.001249015 66 6 0.000528057 -0.000016198 -0.000450315 67 1 -0.000598554 0.000145937 -0.000760285 68 1 0.000129456 0.000436380 -0.000721468 69 1 0.000878548 -0.000493095 0.000020352 70 19 -0.002438081 -0.000231685 0.000817561 ------------------------------------------------------------------- Cartesian Forces: Max 0.010292610 RMS 0.001816367 Leave Link 716 at Wed Oct 22 23:24:33 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009522190 RMS 0.001777824 Search for a local minimum. Step number 20 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17778D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -4.80D-04 DEPred=-2.82D-03 R= 1.70D-01 Trust test= 1.70D-01 RLast= 4.64D-01 DXMaxT set to 1.20D+00 ITU= 0 1 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00315 0.00381 0.00433 0.00456 Eigenvalues --- 0.00497 0.00614 0.00787 0.00988 0.01147 Eigenvalues --- 0.01184 0.01395 0.01449 0.01479 0.01500 Eigenvalues --- 0.01524 0.01575 0.01579 0.01580 0.01608 Eigenvalues --- 0.01643 0.01653 0.01676 0.01788 0.01866 Eigenvalues --- 0.01895 0.02149 0.02185 0.02208 0.02427 Eigenvalues --- 0.02632 0.02763 0.03050 0.03097 0.03379 Eigenvalues --- 0.03637 0.03855 0.03880 0.04229 0.04443 Eigenvalues --- 0.04524 0.04603 0.04638 0.04708 0.04722 Eigenvalues --- 0.04878 0.04907 0.05004 0.05115 0.05222 Eigenvalues --- 0.05427 0.05556 0.05686 0.05821 0.06013 Eigenvalues --- 0.06097 0.06307 0.06445 0.06532 0.06726 Eigenvalues --- 0.06846 0.07023 0.07146 0.07271 0.07473 Eigenvalues --- 0.07528 0.07556 0.07986 0.08116 0.08868 Eigenvalues --- 0.09601 0.09704 0.10104 0.10233 0.10322 Eigenvalues --- 0.10517 0.10795 0.10878 0.10933 0.10995 Eigenvalues --- 0.11342 0.11778 0.12719 0.12906 0.13464 Eigenvalues --- 0.13977 0.15352 0.15617 0.15716 0.15882 Eigenvalues --- 0.15923 0.15937 0.15956 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16008 0.16057 0.16515 0.16723 Eigenvalues --- 0.17134 0.17501 0.17876 0.18248 0.18464 Eigenvalues --- 0.19233 0.19376 0.19923 0.20351 0.20692 Eigenvalues --- 0.21096 0.21912 0.22947 0.23608 0.23768 Eigenvalues --- 0.24202 0.24600 0.24847 0.24919 0.24953 Eigenvalues --- 0.25045 0.25244 0.25323 0.25445 0.25745 Eigenvalues --- 0.25969 0.26099 0.26285 0.26639 0.26901 Eigenvalues --- 0.27723 0.28218 0.28962 0.29138 0.30123 Eigenvalues --- 0.30424 0.30890 0.31271 0.31411 0.31496 Eigenvalues --- 0.31510 0.31703 0.31733 0.31839 0.31856 Eigenvalues --- 0.31944 0.31979 0.32076 0.32085 0.32259 Eigenvalues --- 0.33725 0.34003 0.34062 0.34093 0.34100 Eigenvalues --- 0.34211 0.34218 0.34335 0.34392 0.34402 Eigenvalues --- 0.34600 0.38081 0.39101 0.39650 0.40575 Eigenvalues --- 0.41670 0.41993 0.42357 0.42604 0.43205 Eigenvalues --- 0.43731 0.43937 0.44056 0.44401 0.44490 Eigenvalues --- 0.44961 0.45222 0.45471 0.45665 0.46826 Eigenvalues --- 0.47444 0.50029 0.51966 0.52975 0.54910 Eigenvalues --- 0.56119 0.57293 0.57402 0.57559 0.57695 Eigenvalues --- 0.57935 0.58121 0.60747 0.74021 0.95608 Eigenvalues --- 0.96913 0.98335 1.50621 2.74783 RFO step: Lambda=-2.36022873D-03 EMin= 2.69678016D-03 Quartic linear search produced a step of -0.44505. Iteration 1 RMS(Cart)= 0.06069991 RMS(Int)= 0.00108135 Iteration 2 RMS(Cart)= 0.00198842 RMS(Int)= 0.00013603 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00013602 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013602 ITry= 1 IFail=0 DXMaxC= 3.71D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53124 -0.00073 -0.00232 0.00322 0.00091 2.53215 R2 2.60812 -0.00331 0.00050 -0.00479 -0.00429 2.60383 R3 2.84545 -0.00233 0.00182 -0.00727 -0.00545 2.84000 R4 2.93698 0.00045 0.00437 -0.00885 -0.00451 2.93247 R5 2.05751 -0.00020 -0.00233 0.00173 -0.00060 2.05691 R6 2.71760 -0.00078 0.00084 -0.00008 0.00072 2.71832 R7 2.70173 -0.00354 -0.00200 -0.00233 -0.00433 2.69741 R8 2.91727 -0.00012 -0.00087 0.00056 -0.00028 2.91700 R9 2.07233 -0.00118 -0.00303 0.00134 -0.00169 2.07065 R10 2.67022 0.00192 0.00101 0.00076 0.00177 2.67199 R11 2.84966 0.00067 0.00151 -0.00165 -0.00012 2.84954 R12 2.06615 -0.00130 -0.00293 0.00097 -0.00196 2.06420 R13 2.69527 0.00126 0.00213 -0.00053 0.00160 2.69686 R14 2.04915 -0.00033 -0.00042 -0.00111 -0.00153 2.04762 R15 2.72457 -0.00260 -0.00172 0.00079 -0.00093 2.72365 R16 1.83851 0.00183 0.00185 -0.00098 0.00087 1.83938 R17 1.83179 0.00123 0.00172 -0.00019 0.00153 1.83332 R18 2.51309 -0.00107 -0.00263 0.00119 -0.00144 2.51165 R19 2.30922 0.00107 -0.00049 0.00172 0.00123 2.31045 R20 2.72903 0.00068 0.00422 -0.00336 0.00087 2.72989 R21 2.05910 -0.00022 -0.00052 0.00006 -0.00046 2.05864 R22 2.05534 0.00137 0.00029 0.00128 0.00157 2.05692 R23 2.06746 -0.00033 -0.00068 -0.00015 -0.00084 2.06662 R24 2.89022 -0.00299 -0.00426 0.00129 -0.00297 2.88725 R25 2.07455 -0.00120 -0.00237 0.00058 -0.00178 2.07277 R26 2.72655 0.00069 0.00074 -0.00028 0.00046 2.72701 R27 2.90347 -0.00181 -0.00472 0.00433 -0.00039 2.90308 R28 2.90069 0.00141 -0.00230 0.00042 -0.00188 2.89881 R29 2.08119 -0.00191 -0.00381 0.00086 -0.00295 2.07824 R30 2.68450 0.00254 0.00377 -0.00111 0.00266 2.68716 R31 2.68089 0.00428 0.00086 -0.00205 -0.00119 2.67970 R32 2.93486 0.00178 0.00180 0.00340 0.00520 2.94006 R33 2.08323 -0.00106 -0.00267 0.00131 -0.00137 2.08187 R34 2.66583 0.00078 0.00157 0.00098 0.00254 2.66838 R35 2.93020 -0.00336 -0.00295 -0.00027 -0.00322 2.92699 R36 2.08055 -0.00148 -0.00295 0.00063 -0.00232 2.07823 R37 2.67787 0.00133 0.00136 0.00031 0.00166 2.67953 R38 2.07398 -0.00376 -0.00683 0.00144 -0.00539 2.06859 R39 2.70674 0.00419 0.00193 -0.00083 0.00110 2.70784 R40 1.85927 0.00037 -0.00005 0.00006 0.00001 1.85928 R41 1.83095 0.00101 0.00165 -0.00019 0.00146 1.83241 R42 2.52794 -0.00125 -0.00096 -0.00105 -0.00201 2.52593 R43 2.29702 0.00041 -0.00047 0.00051 0.00004 2.29706 R44 6.47830 0.00044 -0.05064 0.09090 0.04026 6.51856 R45 2.73671 0.00016 0.00183 -0.00103 0.00080 2.73752 R46 2.06333 -0.00009 -0.00021 0.00006 -0.00015 2.06318 R47 2.06568 -0.00017 -0.00032 0.00002 -0.00030 2.06538 R48 2.05797 -0.00020 -0.00048 0.00002 -0.00046 2.05751 R49 2.90498 0.00607 0.00787 0.00190 0.00977 2.91474 R50 2.07793 -0.00118 -0.00361 0.00179 -0.00182 2.07612 R51 2.68454 -0.00080 0.00039 -0.00188 -0.00149 2.68305 R52 2.90233 -0.00157 -0.00034 0.00348 0.00314 2.90547 R53 2.96016 -0.00196 -0.00035 -0.00341 -0.00375 2.95642 R54 2.07194 -0.00082 -0.00188 0.00071 -0.00117 2.07077 R55 2.68760 -0.00059 -0.00023 0.00019 -0.00003 2.68757 R56 2.65678 0.00002 0.00019 -0.00054 -0.00035 2.65643 R57 2.91538 -0.00057 0.00005 -0.00020 -0.00014 2.91524 R58 2.07018 -0.00147 -0.00289 0.00056 -0.00233 2.06785 R59 2.68844 0.00072 0.00128 -0.00035 0.00093 2.68937 R60 2.95845 -0.00109 -0.00226 -0.00288 -0.00516 2.95329 R61 2.06596 -0.00079 -0.00202 0.00193 -0.00009 2.06587 R62 2.70491 -0.00034 -0.00049 -0.00012 -0.00061 2.70430 R63 2.06106 -0.00196 -0.00351 0.00101 -0.00250 2.05856 R64 1.83662 0.00138 0.00179 -0.00030 0.00149 1.83811 R65 1.83140 0.00173 0.00195 -0.00039 0.00156 1.83295 R66 1.83459 0.00132 0.00136 0.00024 0.00159 1.83619 R67 2.50446 -0.00532 -0.00503 0.00207 -0.00296 2.50150 R68 2.31317 0.00022 0.00054 -0.00057 -0.00003 2.31315 R69 2.73887 -0.00036 0.00099 0.00080 0.00179 2.74066 R70 2.05961 0.00008 -0.00054 -0.00028 -0.00082 2.05879 R71 2.05867 0.00036 -0.00030 0.00016 -0.00014 2.05853 R72 2.06001 -0.00028 -0.00050 0.00024 -0.00026 2.05975 A1 2.12673 0.00121 0.00045 0.00407 0.00452 2.13125 A2 2.19582 0.00284 0.00444 -0.00070 0.00381 2.19963 A3 1.95816 -0.00404 -0.00425 -0.00452 -0.00870 1.94946 A4 1.93188 0.00028 0.00101 -0.00220 -0.00117 1.93071 A5 1.99425 -0.00012 -0.00251 0.00351 0.00092 1.99518 A6 1.97893 0.00400 0.00473 -0.00062 0.00416 1.98309 A7 1.83601 0.00004 -0.00438 0.00473 0.00039 1.83640 A8 1.91568 -0.00132 -0.00424 0.00390 -0.00037 1.91531 A9 1.79765 -0.00341 0.00471 -0.00910 -0.00435 1.79330 A10 1.93543 -0.00020 0.00109 -0.00452 -0.00348 1.93195 A11 1.87529 -0.00051 -0.00087 -0.00090 -0.00176 1.87353 A12 1.98838 0.00174 0.00282 -0.00090 0.00191 1.99028 A13 1.87684 0.00050 -0.00229 0.00202 -0.00026 1.87657 A14 1.92563 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1.07296 -0.00008 -0.00566 0.00960 0.00394 1.07690 D123 -3.12241 0.00006 -0.00390 0.00772 0.00381 -3.11859 D124 -2.73011 0.00013 0.00048 0.00342 0.00389 -2.72622 D125 1.47393 -0.00024 -0.00750 0.01456 0.00705 1.48098 D126 -0.66426 0.00046 -0.00075 0.00693 0.00619 -0.65806 D127 1.45131 -0.00143 -0.00163 0.00283 0.00121 1.45252 D128 -0.62783 -0.00180 -0.00961 0.01397 0.00436 -0.62347 D129 -2.76602 -0.00110 -0.00286 0.00634 0.00351 -2.76251 D130 -0.75983 0.00190 0.00147 0.00941 0.01087 -0.74896 D131 -2.83897 0.00153 -0.00651 0.02056 0.01403 -2.82494 D132 1.30603 0.00223 0.00024 0.01292 0.01317 1.31920 D133 1.32326 0.00008 0.01067 -0.01534 -0.00469 1.31857 D134 -0.78482 -0.00046 0.00741 -0.01501 -0.00760 -0.79241 D135 -2.84473 0.00360 0.01488 -0.01108 0.00379 -2.84095 D136 2.13830 -0.00057 -0.03359 0.03469 0.00103 2.13932 D137 -1.05193 0.00105 0.00357 0.09854 0.10215 -0.94979 D138 -2.10429 0.00068 -0.02933 0.03771 0.00833 -2.09596 D139 0.98866 0.00230 0.00783 0.10156 0.10945 1.09811 D140 0.00676 -0.00213 -0.03412 0.03346 -0.00070 0.00606 D141 3.09971 -0.00051 0.00304 0.09731 0.10042 -3.08306 D142 1.70620 -0.00010 0.00120 -0.00444 -0.00325 1.70296 D143 -0.35390 0.00034 0.00409 -0.00441 -0.00032 -0.35423 D144 -2.38625 0.00054 0.00337 -0.00452 -0.00115 -2.38740 D145 -0.30148 -0.00059 -0.00204 -0.00407 -0.00612 -0.30761 D146 -2.36159 -0.00014 0.00085 -0.00405 -0.00320 -2.36479 D147 1.88925 0.00005 0.00013 -0.00415 -0.00403 1.88522 D148 -2.39904 -0.00052 -0.00067 -0.00280 -0.00348 -2.40252 D149 1.82404 -0.00008 0.00222 -0.00278 -0.00056 1.82348 D150 -0.20830 0.00012 0.00149 -0.00289 -0.00139 -0.20969 D151 -0.79414 0.00109 -0.00263 0.00716 0.00449 -0.78965 D152 -2.87834 0.00027 -0.00529 0.00931 0.00399 -2.87435 D153 1.35127 -0.00127 -0.00840 0.00449 -0.00392 1.34734 D154 -0.66263 0.00022 -0.00369 0.00424 0.00058 -0.66205 D155 1.51232 -0.00057 -0.00480 0.00176 -0.00306 1.50925 D156 -2.80562 0.00018 0.00036 0.00351 0.00386 -2.80176 D157 0.88719 0.00028 0.00429 0.00305 0.00734 0.89454 D158 2.99879 -0.00022 0.00141 0.00090 0.00232 3.00112 D159 -1.29929 0.00025 0.00353 0.00845 0.01199 -1.28731 D160 2.96790 0.00012 0.00321 0.00212 0.00534 2.97323 D161 -1.20369 -0.00038 0.00033 -0.00002 0.00032 -1.20337 D162 0.78141 0.00009 0.00245 0.00753 0.00998 0.79139 D163 -1.32162 0.00119 0.00595 0.00525 0.01121 -1.31041 D164 0.78998 0.00069 0.00308 0.00311 0.00619 0.79617 D165 2.77508 0.00116 0.00520 0.01065 0.01585 2.79093 D166 -0.67392 -0.00057 -0.00242 0.00308 0.00065 -0.67326 D167 1.52105 0.00024 -0.00049 0.00149 0.00101 1.52205 D168 -2.74687 0.00023 -0.00156 0.00415 0.00259 -2.74428 D169 -2.41329 -0.00114 -0.00613 -0.00893 -0.01506 -2.42835 D170 -0.40882 0.00117 0.00286 -0.00827 -0.00538 -0.41420 D171 1.71985 0.00033 -0.00263 0.00106 -0.00158 1.71826 D172 1.78173 -0.00095 -0.00297 -0.00572 -0.00868 1.77305 D173 -2.49698 0.00136 0.00602 -0.00505 0.00099 -2.49599 D174 -0.36831 0.00052 0.00053 0.00427 0.00479 -0.36352 D175 -0.23893 -0.00175 -0.00540 -0.01205 -0.01745 -0.25638 D176 1.76554 0.00057 0.00359 -0.01139 -0.00777 1.75777 D177 -2.38898 -0.00028 -0.00189 -0.00206 -0.00397 -2.39295 D178 1.49643 0.00028 -0.02464 0.03845 0.01379 1.51022 D179 -0.70479 0.00002 -0.02407 0.04160 0.01754 -0.68725 D180 -2.77539 0.00015 -0.02464 0.03986 0.01524 -2.76015 D181 -0.08818 0.00114 0.01310 0.04545 0.05835 -0.02983 D182 3.10337 -0.00060 -0.02506 -0.02038 -0.04523 3.05814 D183 -0.97201 0.00047 0.00737 -0.01860 -0.01121 -0.98322 D184 1.17290 -0.00093 0.00367 -0.01745 -0.01380 1.15910 D185 -3.04216 -0.00009 0.00735 -0.01963 -0.01229 -3.05445 Item Value Threshold Converged? Maximum Force 0.009522 0.000450 NO RMS Force 0.001778 0.000300 NO Maximum Displacement 0.370725 0.001800 NO RMS Displacement 0.060348 0.001200 NO Predicted change in Energy=-2.262968D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:24:34 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 -4.317934 0.581455 1.252266 2 6 0 -2.982038 -1.320116 0.506738 3 6 0 -4.160417 -1.621935 -0.456795 4 6 0 -5.510029 -1.272248 0.205771 5 6 0 -5.455895 0.155712 0.687225 6 1 0 -4.157060 -2.700660 -0.649110 7 1 0 -6.282148 -1.397996 -0.556592 8 1 0 -6.296869 0.823301 0.541710 9 1 0 -2.760249 -2.188199 1.124807 10 8 0 -3.234834 -0.250510 1.434772 11 8 0 -1.795989 -0.886244 -0.158490 12 8 0 -4.054627 -0.983110 -1.713767 13 1 0 -3.548902 -0.153539 -1.654756 14 8 0 -5.848456 -2.179957 1.253719 15 1 0 -5.334064 -1.944927 2.041983 16 6 0 -4.008125 1.994372 1.660048 17 8 0 -4.865419 2.727976 2.362471 18 8 0 -2.956433 2.504096 1.300931 19 6 0 -6.015932 2.201364 3.059505 20 1 0 -6.463230 3.072288 3.537185 21 1 0 -6.734077 1.742550 2.382357 22 1 0 -5.698328 1.482049 3.819570 23 6 0 -0.217702 -0.685905 -1.876008 24 6 0 1.144808 -1.234508 0.067677 25 6 0 0.988962 -2.659709 -0.477864 26 6 0 -0.490777 -2.925852 -0.877981 27 6 0 -1.249667 -1.632029 -1.264228 28 1 0 0.353114 -1.209367 -2.652706 29 1 0 1.249091 -3.350089 0.340305 30 1 0 -0.437750 -3.539727 -1.788913 31 1 0 -2.045983 -1.857164 -1.980789 32 1 0 0.571544 -1.158203 1.003099 33 8 0 0.687161 -0.242808 -0.842886 34 8 0 2.478711 -0.928884 0.439330 35 8 0 1.789199 -2.875745 -1.621026 36 1 0 2.731927 -2.890140 -1.339787 37 8 0 -1.226154 -3.581376 0.141865 38 1 0 -0.951228 -4.510778 0.171735 39 6 0 -0.804551 0.596261 -2.485681 40 8 0 0.170559 1.342923 -3.013243 41 8 0 -1.979845 0.906122 -2.501188 42 6 0 -0.239447 2.561017 -3.681578 43 1 0 -0.920698 2.326676 -4.501934 44 1 0 -0.736620 3.233170 -2.977612 45 1 0 0.682539 3.003420 -4.055310 46 6 0 4.056685 0.816844 0.592833 47 6 0 6.244547 0.058726 0.124192 48 6 0 5.710797 -0.333762 -1.293068 49 6 0 4.305412 -0.964765 -1.211931 50 6 0 3.297744 -0.096699 -0.391289 51 1 0 4.372490 1.741246 0.090098 52 1 0 6.374552 -1.086976 -1.728379 53 1 0 3.942917 -1.076496 -2.237224 54 1 0 2.674660 0.502291 -1.054347 55 1 0 6.910072 -0.717426 0.518461 56 8 0 5.195267 0.123885 1.082013 57 8 0 6.873461 1.315796 0.106856 58 1 0 7.366967 1.398052 -0.727294 59 8 0 5.732056 0.759596 -2.203828 60 1 0 5.476349 1.570143 -1.736448 61 8 0 4.389932 -2.294264 -0.689236 62 1 0 4.363753 -2.229099 0.279892 63 6 0 3.060612 1.291167 1.663712 64 8 0 3.190651 1.109654 2.968482 65 8 0 2.044428 1.833364 1.249315 66 6 0 4.261563 0.408186 3.649989 67 1 0 4.355879 -0.611838 3.279056 68 1 0 5.204398 0.941382 3.534215 69 1 0 3.948899 0.407084 4.694157 70 19 0 -0.581142 1.737405 0.761895 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1497832 0.0523356 0.0484067 Leave Link 202 at Wed Oct 22 23:24:34 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5879.2682969244 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 Wed Oct 22 23:24:34 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 1.00D-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= 650 650 650 651 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:24:35 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:24:35 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0081-185347/Gau-62841.chk" B after Tr= -0.012553 -0.004214 0.008268 Rot= 1.000000 -0.000896 0.000389 0.000112 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -2771.79752852693 Leave Link 401 at Wed Oct 22 23:24:47 2014, MaxMem= 1048576000 cpu: 92.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 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= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.95052547656 DIIS: error= 2.80D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.95052547656 IErMin= 1 ErrMin= 2.80D-03 ErrMax= 2.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-02 BMatP= 1.17D-02 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.80D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.911 Goal= None Shift= 0.000 GapD= 0.911 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.03D-04 MaxDP=2.77D-02 OVMax= 2.76D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.03D-04 CP: 9.99D-01 E= -2771.97140235742 Delta-E= -0.020876880864 Rises=F Damp=F DIIS: error= 3.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.97140235742 IErMin= 2 ErrMin= 3.30D-04 ErrMax= 3.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-04 BMatP= 1.17D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03 Coeff-Com: -0.363D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.362D-01 0.104D+01 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=6.86D-05 MaxDP=5.99D-03 DE=-2.09D-02 OVMax= 7.07D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.79D-05 CP: 9.99D-01 1.03D+00 E= -2771.97112020955 Delta-E= 0.000282147872 Rises=F Damp=F DIIS: error= 6.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.97140235742 IErMin= 2 ErrMin= 3.30D-04 ErrMax= 6.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-04 BMatP= 3.63D-04 IDIUse=3 WtCom= 2.78D-01 WtEn= 7.22D-01 Coeff-Com: -0.483D-01 0.667D+00 0.382D+00 Coeff-En: 0.000D+00 0.639D+00 0.361D+00 Coeff: -0.134D-01 0.647D+00 0.367D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=4.34D-05 MaxDP=5.50D-03 DE= 2.82D-04 OVMax= 6.15D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.86D-05 CP: 9.99D-01 1.06D+00 4.34D-01 E= -2771.97180771231 Delta-E= -0.000687502763 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.97180771231 IErMin= 4 ErrMin= 1.35D-04 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-05 BMatP= 3.63D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: -0.189D-01 0.207D+00 0.194D+00 0.618D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.188D-01 0.206D+00 0.194D+00 0.618D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=9.33D-04 DE=-6.88D-04 OVMax= 1.43D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.78D-06 CP: 9.99D-01 1.06D+00 4.62D-01 6.57D-01 E= -2771.97182889805 Delta-E= -0.000021185735 Rises=F Damp=F DIIS: error= 5.30D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.97182889805 IErMin= 5 ErrMin= 5.30D-05 ErrMax= 5.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-06 BMatP= 3.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-02 0.557D-01 0.791D-01 0.385D+00 0.486D+00 Coeff: -0.625D-02 0.557D-01 0.791D-01 0.385D+00 0.486D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=4.04D-06 MaxDP=3.58D-04 DE=-2.12D-05 OVMax= 4.38D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 9.99D-01 1.06D+00 4.75D-01 7.63D-01 6.54D-01 E= -2771.97183429969 Delta-E= -0.000005401649 Rises=F Damp=F DIIS: error= 9.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.97183429969 IErMin= 6 ErrMin= 9.72D-06 ErrMax= 9.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-07 BMatP= 7.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.694D-03 0.292D-03 0.142D-01 0.107D+00 0.219D+00 0.661D+00 Coeff: -0.694D-03 0.292D-03 0.142D-01 0.107D+00 0.219D+00 0.661D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.20D-04 DE=-5.40D-06 OVMax= 1.17D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.75D-07 CP: 9.99D-01 1.06D+00 4.79D-01 7.79D-01 6.81D-01 CP: 7.85D-01 E= -2771.97183448685 Delta-E= -0.000000187159 Rises=F Damp=F DIIS: error= 6.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.97183448685 IErMin= 7 ErrMin= 6.15D-06 ErrMax= 6.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-08 BMatP= 2.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-03-0.773D-02-0.191D-02 0.147D-01 0.692D-01 0.394D+00 Coeff-Com: 0.532D+00 Coeff: 0.407D-03-0.773D-02-0.191D-02 0.147D-01 0.692D-01 0.394D+00 Coeff: 0.532D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=4.66D-07 MaxDP=4.61D-05 DE=-1.87D-07 OVMax= 8.09D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.84D-07 CP: 9.99D-01 1.06D+00 4.79D-01 7.79D-01 7.02D-01 CP: 8.43D-01 6.05D-01 E= -2771.97183454406 Delta-E= -0.000000057205 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.97183454406 IErMin= 8 ErrMin= 2.67D-06 ErrMax= 2.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-09 BMatP= 7.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-03-0.484D-02-0.266D-02-0.173D-02 0.202D-01 0.175D+00 Coeff-Com: 0.327D+00 0.487D+00 Coeff: 0.316D-03-0.484D-02-0.266D-02-0.173D-02 0.202D-01 0.175D+00 Coeff: 0.327D+00 0.487D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=2.02D-05 DE=-5.72D-08 OVMax= 2.80D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 9.99D-01 1.06D+00 4.79D-01 7.80D-01 7.04D-01 CP: 8.54D-01 6.63D-01 7.21D-01 E= -2771.97183455099 Delta-E= -0.000000006927 Rises=F Damp=F DIIS: error= 7.73D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.97183455099 IErMin= 9 ErrMin= 7.73D-07 ErrMax= 7.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 9.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-03-0.122D-02-0.115D-02-0.383D-02-0.234D-02 0.225D-01 Coeff-Com: 0.837D-01 0.280D+00 0.623D+00 Coeff: 0.100D-03-0.122D-02-0.115D-02-0.383D-02-0.234D-02 0.225D-01 Coeff: 0.837D-01 0.280D+00 0.623D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=5.68D-08 MaxDP=5.42D-06 DE=-6.93D-09 OVMax= 9.74D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.80D-08 CP: 9.99D-01 1.06D+00 4.79D-01 7.80D-01 7.05D-01 CP: 8.61D-01 6.85D-01 7.86D-01 7.43D-01 E= -2771.97183455189 Delta-E= -0.000000000908 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.97183455189 IErMin=10 ErrMin= 2.38D-07 ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-04-0.453D-04-0.271D-03-0.167D-02-0.342D-02-0.756D-02 Coeff-Com: 0.764D-02 0.915D-01 0.325D+00 0.589D+00 Coeff: 0.138D-04-0.453D-04-0.271D-03-0.167D-02-0.342D-02-0.756D-02 Coeff: 0.764D-02 0.915D-01 0.325D+00 0.589D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=1.81D-06 DE=-9.08D-10 OVMax= 3.96D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 9.99D-01 1.06D+00 4.79D-01 7.80D-01 7.05D-01 CP: 8.62D-01 6.85D-01 8.04D-01 7.94D-01 7.29D-01 E= -2771.97183455208 Delta-E= -0.000000000182 Rises=F Damp=F DIIS: error= 8.74D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.97183455208 IErMin=11 ErrMin= 8.74D-08 ErrMax= 8.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-05 0.126D-03-0.301D-04-0.588D-03-0.186D-02-0.755D-02 Coeff-Com: -0.568D-02 0.222D-01 0.127D+00 0.386D+00 0.481D+00 Coeff: -0.342D-05 0.126D-03-0.301D-04-0.588D-03-0.186D-02-0.755D-02 Coeff: -0.568D-02 0.222D-01 0.127D+00 0.386D+00 0.481D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=9.17D-09 MaxDP=8.46D-07 DE=-1.82D-10 OVMax= 2.03D-06 SCF Done: E(RB3LYP) = -2771.97183455 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0072 KE= 2.752162471632D+03 PE=-1.823862755508D+04 EE= 6.835224951976D+03 Leave Link 502 at Wed Oct 22 23:27:46 2014, MaxMem= 1048576000 cpu: 1423.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 23:27:46 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 22 23:27:46 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 Wed Oct 22 23:28:36 2014, MaxMem= 1048576000 cpu: 401.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.35659157D-01 4.70055831D-01 1.18495092D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002887639 -0.001195756 0.000950426 2 6 0.000136960 -0.000785662 -0.003068790 3 6 0.001007976 -0.001875449 0.000594051 4 6 -0.000580549 -0.000497242 -0.000489150 5 6 0.000679842 0.000452917 -0.000272107 6 1 0.000587779 0.000565642 0.000263383 7 1 0.000477150 0.000372604 0.000315137 8 1 0.000293674 -0.000284020 0.000178807 9 1 -0.000104743 0.000057548 0.000210531 10 8 0.001659113 0.003117667 -0.001267874 11 8 0.000464057 -0.002809529 0.002900414 12 8 -0.002381617 0.001340946 0.000231296 13 1 0.001084671 0.000192932 -0.000516934 14 8 0.000226121 -0.000188503 -0.000459226 15 1 -0.000186601 0.000085776 0.000558766 16 6 0.001087005 0.001073274 -0.001632771 17 8 -0.000805089 0.000531774 -0.002653580 18 8 -0.001131776 -0.000323938 0.002423732 19 6 0.000885225 -0.000718188 0.001926556 20 1 0.000062367 -0.000318033 0.000468114 21 1 -0.000363691 0.000650195 -0.000076067 22 1 -0.000370688 -0.000261098 -0.000334843 23 6 0.000454534 0.000546936 0.000531567 24 6 0.000637562 0.001539742 0.001487493 25 6 0.000060426 0.000015211 0.000747608 26 6 0.000240609 -0.000369872 -0.000313968 27 6 -0.001091607 0.000905533 -0.002572938 28 1 -0.000818610 -0.000076496 -0.000147495 29 1 0.000322050 0.000502672 -0.000655156 30 1 -0.000074367 0.000291519 0.000583427 31 1 0.001252165 0.000414117 0.001193000 32 1 -0.000403037 -0.000071816 -0.001278534 33 8 -0.003712258 0.000755955 -0.000736579 34 8 -0.000327439 -0.002120125 -0.000896427 35 8 0.001096864 0.000080254 -0.000444727 36 1 -0.000938781 0.000375661 0.000936679 37 8 -0.001128773 0.001419054 0.000402021 38 1 0.000048800 -0.000321211 0.000047019 39 6 0.001184785 -0.001232224 -0.001846323 40 8 -0.000126475 -0.000860064 0.000303251 41 8 -0.000371793 -0.000330884 0.002009381 42 6 0.000004008 0.000133775 0.000033883 43 1 0.000026749 -0.000050210 0.000065765 44 1 0.000031590 -0.000035188 -0.000046244 45 1 -0.000168297 0.000128640 -0.000115609 46 6 0.001684329 0.002548227 -0.000388018 47 6 -0.000192565 -0.000639171 0.000458164 48 6 0.000096992 -0.000539928 -0.000457662 49 6 -0.000043295 -0.000727252 -0.000334987 50 6 0.000015536 0.000349087 -0.000320205 51 1 0.000209807 -0.000152458 0.000008657 52 1 -0.000395728 0.000351046 0.000363662 53 1 -0.000111555 0.000141446 0.000679958 54 1 0.001179349 -0.000739889 0.000675157 55 1 -0.000217237 0.000513790 -0.000009879 56 8 -0.000010614 0.000025434 0.001582491 57 8 -0.000158629 0.000296648 0.000184292 58 1 0.000266512 -0.000106621 -0.000404376 59 8 0.000262178 0.000025596 -0.000215167 60 1 -0.000292671 0.000481143 0.000423965 61 8 0.001064337 0.000527706 -0.001108850 62 1 -0.000571395 -0.000302321 0.000271210 63 6 -0.004217603 -0.007106041 0.000271876 64 8 0.000538781 0.001012406 -0.001224358 65 8 0.001107070 0.004436781 0.000834873 66 6 0.000449099 0.000726501 -0.000328981 67 1 -0.000399085 0.000296377 -0.000258562 68 1 0.000365298 0.000010593 -0.000285673 69 1 0.000374252 0.000090362 -0.000015934 70 19 0.002958584 -0.002344298 0.000061383 ------------------------------------------------------------------- Cartesian Forces: Max 0.007106041 RMS 0.001168202 Leave Link 716 at Wed Oct 22 23:28:36 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010990603 RMS 0.001367574 Search for a local minimum. Step number 21 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13676D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -1.60D-03 DEPred=-2.26D-03 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 2.0182D+00 1.1100D+00 Trust test= 7.08D-01 RLast= 3.70D-01 DXMaxT set to 1.20D+00 ITU= 1 0 1 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00329 0.00382 0.00434 0.00468 Eigenvalues --- 0.00504 0.00616 0.00786 0.01028 0.01082 Eigenvalues --- 0.01193 0.01360 0.01468 0.01479 0.01491 Eigenvalues --- 0.01536 0.01579 0.01580 0.01586 0.01642 Eigenvalues --- 0.01652 0.01672 0.01747 0.01788 0.01886 Eigenvalues --- 0.01989 0.02160 0.02194 0.02246 0.02542 Eigenvalues --- 0.02621 0.03052 0.03076 0.03353 0.03630 Eigenvalues --- 0.03654 0.03869 0.04069 0.04378 0.04431 Eigenvalues --- 0.04541 0.04634 0.04661 0.04724 0.04730 Eigenvalues --- 0.04828 0.04898 0.05013 0.05114 0.05178 Eigenvalues --- 0.05426 0.05494 0.05764 0.05792 0.06020 Eigenvalues --- 0.06103 0.06317 0.06426 0.06567 0.06706 Eigenvalues --- 0.06847 0.07002 0.07124 0.07280 0.07447 Eigenvalues --- 0.07521 0.07542 0.07887 0.08096 0.08860 Eigenvalues --- 0.09556 0.09689 0.10128 0.10251 0.10328 Eigenvalues --- 0.10561 0.10794 0.10866 0.10910 0.10979 Eigenvalues --- 0.11402 0.11741 0.12686 0.12884 0.13110 Eigenvalues --- 0.14001 0.15300 0.15435 0.15654 0.15873 Eigenvalues --- 0.15913 0.15954 0.15975 0.15993 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16004 0.16008 0.16036 0.16323 0.16614 Eigenvalues --- 0.17151 0.17340 0.17834 0.18099 0.18335 Eigenvalues --- 0.18905 0.19304 0.20047 0.20336 0.20704 Eigenvalues --- 0.21327 0.21864 0.22425 0.23574 0.23860 Eigenvalues --- 0.24299 0.24698 0.24811 0.24873 0.24959 Eigenvalues --- 0.25061 0.25156 0.25285 0.25408 0.25815 Eigenvalues --- 0.25950 0.26111 0.26538 0.26555 0.26804 Eigenvalues --- 0.27471 0.27981 0.28375 0.29520 0.29761 Eigenvalues --- 0.30606 0.30733 0.30922 0.31425 0.31502 Eigenvalues --- 0.31557 0.31596 0.31724 0.31836 0.31892 Eigenvalues --- 0.31939 0.31991 0.32051 0.32088 0.32364 Eigenvalues --- 0.33164 0.34003 0.34054 0.34074 0.34098 Eigenvalues --- 0.34205 0.34218 0.34244 0.34341 0.34393 Eigenvalues --- 0.34403 0.37470 0.39124 0.39700 0.40438 Eigenvalues --- 0.41736 0.41976 0.42326 0.42595 0.42690 Eigenvalues --- 0.43731 0.43918 0.44052 0.44315 0.44487 Eigenvalues --- 0.44923 0.45178 0.45445 0.45716 0.46577 Eigenvalues --- 0.47239 0.49944 0.51966 0.52955 0.54808 Eigenvalues --- 0.55729 0.56540 0.57321 0.57437 0.57583 Eigenvalues --- 0.57777 0.58011 0.58122 0.74030 0.95630 Eigenvalues --- 0.96892 0.98553 1.59517 2.78856 RFO step: Lambda=-5.06040508D-03 EMin= 2.60286803D-03 Quartic linear search produced a step of -0.18749. Iteration 1 RMS(Cart)= 0.08710315 RMS(Int)= 0.00241993 Iteration 2 RMS(Cart)= 0.00430339 RMS(Int)= 0.00020046 Iteration 3 RMS(Cart)= 0.00000928 RMS(Int)= 0.00020042 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020042 ITry= 1 IFail=0 DXMaxC= 5.61D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53215 -0.00120 -0.00017 -0.00154 -0.00168 2.53048 R2 2.60383 0.00194 0.00080 -0.00553 -0.00473 2.59910 R3 2.84000 0.00051 0.00102 -0.00484 -0.00382 2.83619 R4 2.93247 -0.00006 0.00085 -0.00409 -0.00328 2.92919 R5 2.05691 0.00005 0.00011 -0.00216 -0.00205 2.05486 R6 2.71832 0.00274 -0.00014 0.00352 0.00335 2.72167 R7 2.69741 -0.00136 0.00081 -0.01071 -0.00990 2.68750 R8 2.91700 -0.00041 0.00005 -0.00076 -0.00070 2.91630 R9 2.07065 -0.00060 0.00032 -0.00567 -0.00535 2.06529 R10 2.67199 0.00086 -0.00033 0.00466 0.00433 2.67632 R11 2.84954 -0.00067 0.00002 0.00124 0.00130 2.85084 R12 2.06420 -0.00060 0.00037 -0.00598 -0.00562 2.05858 R13 2.69686 0.00012 -0.00030 0.00354 0.00324 2.70010 R14 2.04762 -0.00042 0.00029 -0.00333 -0.00304 2.04457 R15 2.72365 -0.00019 0.00017 -0.00416 -0.00398 2.71966 R16 1.83938 0.00070 -0.00016 0.00358 0.00342 1.84280 R17 1.83332 0.00037 -0.00029 0.00371 0.00342 1.83675 R18 2.51165 -0.00003 0.00027 -0.00361 -0.00334 2.50831 R19 2.31045 -0.00182 -0.00023 0.00076 0.00053 2.31098 R20 2.72989 0.00101 -0.00016 0.00593 0.00576 2.73565 R21 2.05864 -0.00007 0.00009 -0.00105 -0.00096 2.05768 R22 2.05692 0.00001 -0.00029 0.00211 0.00182 2.05873 R23 2.06662 -0.00017 0.00016 -0.00153 -0.00137 2.06525 R24 2.88725 -0.00169 0.00056 -0.01378 -0.01309 2.87416 R25 2.07277 -0.00028 0.00033 -0.00494 -0.00461 2.06816 R26 2.72701 -0.00185 -0.00009 -0.00024 -0.00030 2.72671 R27 2.90308 -0.00537 0.00007 -0.01619 -0.01611 2.88696 R28 2.89881 -0.00057 0.00035 -0.00659 -0.00630 2.89251 R29 2.07824 -0.00088 0.00055 -0.00768 -0.00713 2.07112 R30 2.68716 -0.00059 -0.00050 0.00515 0.00458 2.69174 R31 2.67970 0.00038 0.00022 0.00142 0.00165 2.68135 R32 2.94006 0.00127 -0.00098 0.00944 0.00839 2.94845 R33 2.08187 -0.00073 0.00026 -0.00538 -0.00512 2.07675 R34 2.66838 -0.00038 -0.00048 0.00378 0.00331 2.67169 R35 2.92699 -0.00093 0.00060 -0.00986 -0.00921 2.91778 R36 2.07823 -0.00065 0.00044 -0.00652 -0.00608 2.07214 R37 2.67953 0.00038 -0.00031 0.00328 0.00297 2.68250 R38 2.06859 -0.00178 0.00101 -0.01627 -0.01526 2.05333 R39 2.70784 0.00114 -0.00021 0.00636 0.00616 2.71399 R40 1.85928 -0.00064 0.00000 0.00006 0.00005 1.85933 R41 1.83241 0.00032 -0.00027 0.00345 0.00317 1.83559 R42 2.52593 -0.00063 0.00038 -0.00431 -0.00393 2.52199 R43 2.29706 0.00025 -0.00001 -0.00003 -0.00003 2.29703 R44 6.51856 -0.00053 -0.00755 0.01365 0.00610 6.52466 R45 2.73752 0.00021 -0.00015 0.00284 0.00269 2.74020 R46 2.06318 -0.00006 0.00003 -0.00050 -0.00047 2.06271 R47 2.06538 -0.00007 0.00006 -0.00084 -0.00079 2.06459 R48 2.05751 -0.00005 0.00009 -0.00098 -0.00090 2.05661 R49 2.91474 0.00123 -0.00183 0.01837 0.01647 2.93121 R50 2.07612 -0.00008 0.00034 -0.00505 -0.00471 2.07140 R51 2.68305 0.00028 0.00028 -0.00200 -0.00166 2.68139 R52 2.90547 0.00030 -0.00059 0.00337 0.00279 2.90825 R53 2.95642 0.00016 0.00070 -0.00337 -0.00266 2.95375 R54 2.07077 -0.00050 0.00022 -0.00399 -0.00377 2.06700 R55 2.68757 -0.00025 0.00000 -0.00032 -0.00035 2.68722 R56 2.65643 0.00021 0.00007 0.00054 0.00061 2.65704 R57 2.91524 -0.00021 0.00003 0.00104 0.00115 2.91639 R58 2.06785 -0.00063 0.00044 -0.00648 -0.00604 2.06181 R59 2.68937 0.00025 -0.00018 0.00261 0.00244 2.69181 R60 2.95329 0.00013 0.00097 -0.00658 -0.00565 2.94764 R61 2.06587 -0.00062 0.00002 -0.00309 -0.00307 2.06280 R62 2.70430 -0.00048 0.00011 -0.00152 -0.00140 2.70290 R63 2.05856 -0.00149 0.00047 -0.00994 -0.00947 2.04909 R64 1.83811 0.00047 -0.00028 0.00402 0.00374 1.84185 R65 1.83295 0.00068 -0.00029 0.00438 0.00409 1.83704 R66 1.83619 0.00027 -0.00030 0.00360 0.00330 1.83949 R67 2.50150 -0.00223 0.00056 -0.01074 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0.54345 D105 2.64677 0.00040 0.00104 0.01774 0.01889 2.66565 D106 2.81565 -0.00146 0.00210 0.00330 0.00540 2.82105 D107 -1.46212 0.00056 0.00191 -0.00693 -0.00502 -1.46714 D108 0.64127 0.00021 0.00057 0.01315 0.01379 0.65506 D109 0.72723 -0.00126 0.00206 0.00148 0.00359 0.73081 D110 2.73264 0.00076 0.00187 -0.00875 -0.00683 2.72580 D111 -1.44715 0.00042 0.00053 0.01133 0.01198 -1.43518 D112 -1.29632 -0.00032 -0.00007 -0.00762 -0.00769 -1.30401 D113 2.79769 0.00011 0.00021 0.00320 0.00336 2.80105 D114 0.76292 0.00020 -0.00030 0.00486 0.00461 0.76753 D115 2.42600 -0.00116 0.00245 -0.02074 -0.01812 2.40788 D116 -1.78378 -0.00085 0.00216 -0.01901 -0.01700 -1.80078 D117 0.35864 -0.00087 0.00415 -0.03652 -0.03240 0.32624 D118 3.09445 0.00471 0.00155 0.02632 0.02818 3.12263 D119 -0.04405 0.00167 -0.00103 -0.01738 -0.01870 -0.06275 D120 -1.69788 -0.00637 -0.00046 -0.01925 -0.01973 -1.71761 D121 -1.03256 0.00010 -0.00093 0.00807 0.00713 -1.02543 D122 1.07690 -0.00004 -0.00074 0.00478 0.00404 1.08094 D123 -3.11859 0.00008 -0.00072 0.00653 0.00581 -3.11278 D124 -2.72622 -0.00030 -0.00073 -0.03985 -0.04072 -2.76694 D125 1.48098 -0.00058 -0.00132 -0.04004 -0.04146 1.43952 D126 -0.65806 -0.00009 -0.00116 -0.02698 -0.02820 -0.68626 D127 1.45252 -0.00063 -0.00023 -0.03960 -0.03984 1.41268 D128 -0.62347 -0.00092 -0.00082 -0.03979 -0.04058 -0.66405 D129 -2.76251 -0.00043 -0.00066 -0.02673 -0.02732 -2.78983 D130 -0.74896 0.00005 -0.00204 -0.02876 -0.03085 -0.77981 D131 -2.82494 -0.00023 -0.00263 -0.02895 -0.03159 -2.85654 D132 1.31920 0.00025 -0.00247 -0.01590 -0.01834 1.30086 D133 1.31857 0.00005 0.00088 0.01588 0.01664 1.33521 D134 -0.79241 0.00000 0.00142 0.01314 0.01453 -0.77788 D135 -2.84095 0.00140 -0.00071 0.04040 0.03958 -2.80137 D136 2.13932 0.00163 -0.00019 0.04191 0.04166 2.18098 D137 -0.94979 -0.00212 -0.01915 -0.06678 -0.08614 -1.03593 D138 -2.09596 0.00201 -0.00156 0.05727 0.05568 -2.04028 D139 1.09811 -0.00175 -0.02052 -0.05142 -0.07212 1.02600 D140 0.00606 0.00114 0.00013 0.03560 0.03603 0.04209 D141 -3.08306 -0.00262 -0.01883 -0.07310 -0.09177 3.10836 D142 1.70296 -0.00006 0.00061 -0.01175 -0.01114 1.69182 D143 -0.35423 0.00005 0.00006 -0.00719 -0.00715 -0.36138 D144 -2.38740 0.00006 0.00022 -0.00869 -0.00850 -2.39590 D145 -0.30761 -0.00051 0.00115 -0.02218 -0.02105 -0.32866 D146 -2.36479 -0.00041 0.00060 -0.01762 -0.01707 -2.38186 D147 1.88522 -0.00039 0.00075 -0.01912 -0.01842 1.86681 D148 -2.40252 -0.00025 0.00065 -0.01516 -0.01450 -2.41702 D149 1.82348 -0.00015 0.00010 -0.01060 -0.01052 1.81297 D150 -0.20969 -0.00013 0.00026 -0.01210 -0.01187 -0.22156 D151 -0.78965 0.00037 -0.00084 0.01791 0.01712 -0.77253 D152 -2.87435 -0.00023 -0.00075 0.00884 0.00811 -2.86624 D153 1.34734 -0.00018 0.00074 -0.00126 -0.00055 1.34680 D154 -0.66205 0.00001 -0.00011 0.00291 0.00274 -0.65931 D155 1.50925 -0.00002 0.00057 -0.00081 -0.00025 1.50901 D156 -2.80176 -0.00014 -0.00072 0.01098 0.01033 -2.79143 D157 0.89454 0.00008 -0.00138 0.00194 0.00042 0.89495 D158 3.00112 -0.00024 -0.00044 -0.00691 -0.00745 2.99366 D159 -1.28731 -0.00059 -0.00225 0.00113 -0.00121 -1.28852 D160 2.97323 0.00021 -0.00100 0.00038 -0.00068 2.97255 D161 -1.20337 -0.00011 -0.00006 -0.00847 -0.00856 -1.21193 D162 0.79139 -0.00046 -0.00187 -0.00043 -0.00231 0.78908 D163 -1.31041 0.00048 -0.00210 0.01059 0.00841 -1.30200 D164 0.79617 0.00016 -0.00116 0.00174 0.00054 0.79671 D165 2.79093 -0.00019 -0.00297 0.00978 0.00678 2.79771 D166 -0.67326 -0.00019 -0.00012 0.00277 0.00265 -0.67061 D167 1.52205 0.00008 -0.00019 0.00568 0.00547 1.52753 D168 -2.74428 -0.00006 -0.00049 0.00645 0.00598 -2.73830 D169 -2.42835 0.00012 0.00282 0.00610 0.00890 -2.41945 D170 -0.41420 0.00051 0.00101 0.02998 0.03085 -0.38335 D171 1.71826 -0.00014 0.00030 0.02154 0.02174 1.74001 D172 1.77305 0.00013 0.00163 0.01372 0.01535 1.78840 D173 -2.49599 0.00051 -0.00019 0.03759 0.03731 -2.45868 D174 -0.36352 -0.00013 -0.00090 0.02915 0.02820 -0.33532 D175 -0.25638 -0.00001 0.00327 0.00612 0.00940 -0.24698 D176 1.75777 0.00037 0.00146 0.03000 0.03135 1.78912 D177 -2.39295 -0.00027 0.00074 0.02155 0.02225 -2.37071 D178 1.51022 0.00014 -0.00259 0.02561 0.02300 1.53322 D179 -0.68725 0.00056 -0.00329 0.02728 0.02406 -0.66319 D180 -2.76015 0.00033 -0.00286 0.02735 0.02446 -2.73569 D181 -0.02983 -0.00118 -0.01094 -0.03487 -0.04547 -0.07530 D182 3.05814 0.00271 0.00848 0.07654 0.08468 -3.14036 D183 -0.98322 -0.00012 0.00210 -0.02099 -0.01894 -1.00216 D184 1.15910 -0.00065 0.00259 -0.03014 -0.02752 1.13158 D185 -3.05445 -0.00029 0.00230 -0.02371 -0.02138 -3.07583 Item Value Threshold Converged? Maximum Force 0.010991 0.000450 NO RMS Force 0.001368 0.000300 NO Maximum Displacement 0.561193 0.001800 NO RMS Displacement 0.087659 0.001200 NO Predicted change in Energy=-3.123886D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:28:37 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.282677 0.579101 1.251937 2 6 0 -2.967671 -1.326136 0.472940 3 6 0 -4.163432 -1.613329 -0.470650 4 6 0 -5.496611 -1.274203 0.228784 5 6 0 -5.433046 0.152242 0.715699 6 1 0 -4.162651 -2.687307 -0.673173 7 1 0 -6.280623 -1.392097 -0.518290 8 1 0 -6.279176 0.817444 0.605393 9 1 0 -2.754056 -2.192201 1.094799 10 8 0 -3.187881 -0.241188 1.394192 11 8 0 -1.779330 -0.917613 -0.193025 12 8 0 -4.102058 -0.945626 -1.718111 13 1 0 -3.567070 -0.131226 -1.679520 14 8 0 -5.812529 -2.191884 1.277414 15 1 0 -5.294969 -1.959175 2.066525 16 6 0 -3.955534 1.983552 1.667905 17 8 0 -4.849862 2.726656 2.308065 18 8 0 -2.886378 2.475803 1.336056 19 6 0 -6.025730 2.195717 2.964659 20 1 0 -6.474036 3.052603 3.465079 21 1 0 -6.736484 1.776898 2.253120 22 1 0 -5.739229 1.442157 3.702534 23 6 0 -0.244186 -0.702981 -1.930518 24 6 0 1.132633 -1.250074 0.014363 25 6 0 0.980480 -2.675966 -0.520959 26 6 0 -0.503593 -2.943409 -0.921442 27 6 0 -1.257829 -1.654549 -1.313833 28 1 0 0.305044 -1.202431 -2.734667 29 1 0 1.237234 -3.358312 0.301360 30 1 0 -0.453073 -3.566727 -1.822166 31 1 0 -2.063048 -1.872812 -2.009987 32 1 0 0.543420 -1.180626 0.935880 33 8 0 0.666849 -0.263561 -0.901481 34 8 0 2.463616 -0.956819 0.409063 35 8 0 1.796377 -2.903079 -1.653013 36 1 0 2.736335 -2.918590 -1.362612 37 8 0 -1.255754 -3.567454 0.108050 38 1 0 -0.997160 -4.502175 0.162359 39 6 0 -0.863370 0.589427 -2.459865 40 8 0 0.083351 1.366272 -2.990278 41 8 0 -2.037043 0.892445 -2.369323 42 6 0 -0.367562 2.622569 -3.556891 43 1 0 -1.098493 2.433522 -4.345215 44 1 0 -0.821597 3.245608 -2.782742 45 1 0 0.526800 3.093903 -3.959858 46 6 0 4.058319 0.817349 0.573275 47 6 0 6.238465 0.012860 0.206348 48 6 0 5.741389 -0.380601 -1.222379 49 6 0 4.328866 -1.001317 -1.187465 50 6 0 3.305313 -0.123581 -0.403268 51 1 0 4.415611 1.710616 0.047975 52 1 0 6.406981 -1.141538 -1.632717 53 1 0 3.998864 -1.103843 -2.222912 54 1 0 2.701170 0.457673 -1.090970 55 1 0 6.876810 -0.767875 0.629888 56 8 0 5.160691 0.117139 1.128116 57 8 0 6.890854 1.258026 0.176055 58 1 0 7.405054 1.314757 -0.649990 59 8 0 5.806792 0.720009 -2.124276 60 1 0 5.549833 1.534535 -1.660016 61 8 0 4.385702 -2.330602 -0.662519 62 1 0 4.306370 -2.261583 0.305202 63 6 0 3.075711 1.375136 1.618176 64 8 0 3.247218 1.267797 2.920907 65 8 0 2.122507 2.020509 1.199262 66 6 0 4.317836 0.546058 3.584676 67 1 0 4.318393 -0.496608 3.272307 68 1 0 5.279718 1.008935 3.366723 69 1 0 4.084587 0.627873 4.645788 70 19 0 -0.462371 1.440434 0.862204 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1517630 0.0526125 0.0483590 Leave Link 202 at Wed Oct 22 23:28:37 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 5896.8109396209 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 Wed Oct 22 23:28:37 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= 9.82D-04 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= 651 651 652 653 653 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:28:38 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:28:38 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_input0081-185347/Gau-62841.chk" B after Tr= 0.017774 -0.025978 0.008808 Rot= 0.999999 -0.001020 -0.000254 0.000183 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= -2771.79414984439 Leave Link 401 at Wed Oct 22 23:28:50 2014, MaxMem= 1048576000 cpu: 92.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 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= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.93520125230 DIIS: error= 2.75D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.93520125230 IErMin= 1 ErrMin= 2.75D-03 ErrMax= 2.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-02 BMatP= 1.86D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.75D-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=4.03D-04 MaxDP=2.64D-02 OVMax= 3.04D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.03D-04 CP: 1.00D+00 E= -2771.96914898568 Delta-E= -0.033947733376 Rises=F Damp=F DIIS: error= 4.69D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.96914898568 IErMin= 2 ErrMin= 4.69D-04 ErrMax= 4.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-04 BMatP= 1.86D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.69D-03 Coeff-Com: -0.116D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.116D-01 0.101D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=8.79D-03 DE=-3.39D-02 OVMax= 1.24D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.12D-04 CP: 9.99D-01 1.00D+00 E= -2771.96831797733 Delta-E= 0.000831008354 Rises=F Damp=F DIIS: error= 9.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.96914898568 IErMin= 2 ErrMin= 4.69D-04 ErrMax= 9.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-03 BMatP= 8.04D-04 IDIUse=3 WtCom= 2.45D-01 WtEn= 7.55D-01 Coeff-Com: -0.462D-01 0.669D+00 0.377D+00 Coeff-En: 0.000D+00 0.661D+00 0.339D+00 Coeff: -0.113D-01 0.663D+00 0.348D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=6.38D-05 MaxDP=7.40D-03 DE= 8.31D-04 OVMax= 1.02D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.57D-05 CP: 9.99D-01 1.04D+00 4.94D-01 E= -2771.97002536104 Delta-E= -0.001707383715 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.97002536104 IErMin= 4 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-05 BMatP= 8.04D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: -0.224D-01 0.252D+00 0.171D+00 0.600D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.224D-01 0.252D+00 0.170D+00 0.600D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=1.07D-03 DE=-1.71D-03 OVMax= 2.17D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 9.99D-01 1.05D+00 4.74D-01 6.72D-01 E= -2771.97005306635 Delta-E= -0.000027705306 Rises=F Damp=F DIIS: error= 8.05D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.97005306635 IErMin= 5 ErrMin= 8.05D-05 ErrMax= 8.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 4.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.727D-02 0.643D-01 0.528D-01 0.383D+00 0.507D+00 Coeff: -0.727D-02 0.643D-01 0.528D-01 0.383D+00 0.507D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.95D-06 MaxDP=4.62D-04 DE=-2.77D-05 OVMax= 9.17D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.53D-06 CP: 9.99D-01 1.05D+00 4.83D-01 7.73D-01 6.78D-01 E= -2771.97006518537 Delta-E= -0.000012119019 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.97006518537 IErMin= 6 ErrMin= 1.79D-05 ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-07 BMatP= 1.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.300D-02 0.731D-02 0.124D+00 0.249D+00 0.618D+00 Coeff: -0.111D-02 0.300D-02 0.731D-02 0.124D+00 0.249D+00 0.618D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=1.08D-04 DE=-1.21D-05 OVMax= 2.77D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 9.99D-01 1.05D+00 4.87D-01 7.91D-01 7.14D-01 CP: 7.77D-01 E= -2771.97006577598 Delta-E= -0.000000590615 Rises=F Damp=F DIIS: error= 5.90D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.97006577598 IErMin= 7 ErrMin= 5.90D-06 ErrMax= 5.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 8.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-03-0.682D-02-0.242D-02 0.239D-01 0.813D-01 0.343D+00 Coeff-Com: 0.561D+00 Coeff: 0.272D-03-0.682D-02-0.242D-02 0.239D-01 0.813D-01 0.343D+00 Coeff: 0.561D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=7.05D-07 MaxDP=7.55D-05 DE=-5.91D-07 OVMax= 1.91D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.82D-07 CP: 9.99D-01 1.05D+00 4.88D-01 7.94D-01 7.26D-01 CP: 8.27D-01 6.05D-01 E= -2771.97006588475 Delta-E= -0.000000108768 Rises=F Damp=F DIIS: error= 2.98D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.97006588475 IErMin= 8 ErrMin= 2.98D-06 ErrMax= 2.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 1.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-03-0.473D-02-0.244D-02-0.991D-03 0.194D-01 0.133D+00 Coeff-Com: 0.349D+00 0.506D+00 Coeff: 0.302D-03-0.473D-02-0.244D-02-0.991D-03 0.194D-01 0.133D+00 Coeff: 0.349D+00 0.506D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=3.37D-05 DE=-1.09D-07 OVMax= 8.22D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.72D-07 CP: 9.99D-01 1.05D+00 4.88D-01 7.94D-01 7.32D-01 CP: 8.32D-01 7.17D-01 6.43D-01 E= -2771.97006590694 Delta-E= -0.000000022195 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.97006590694 IErMin= 9 ErrMin= 1.27D-06 ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-09 BMatP= 2.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-03-0.168D-02-0.103D-02-0.423D-02-0.158D-02 0.226D-01 Coeff-Com: 0.114D+00 0.293D+00 0.579D+00 Coeff: 0.133D-03-0.168D-02-0.103D-02-0.423D-02-0.158D-02 0.226D-01 Coeff: 0.114D+00 0.293D+00 0.579D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=8.76D-08 MaxDP=7.96D-06 DE=-2.22D-08 OVMax= 1.53D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.11D-08 CP: 9.99D-01 1.05D+00 4.88D-01 7.95D-01 7.32D-01 CP: 8.40D-01 7.23D-01 7.11D-01 7.55D-01 E= -2771.97006590917 Delta-E= -0.000000002226 Rises=F Damp=F DIIS: error= 5.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.97006590917 IErMin=10 ErrMin= 5.02D-07 ErrMax= 5.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 2.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-04-0.199D-03-0.181D-03-0.193D-02-0.327D-02-0.574D-02 Coeff-Com: 0.125D-01 0.854D-01 0.292D+00 0.621D+00 Coeff: 0.263D-04-0.199D-03-0.181D-03-0.193D-02-0.327D-02-0.574D-02 Coeff: 0.125D-01 0.854D-01 0.292D+00 0.621D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=2.96D-06 DE=-2.23D-09 OVMax= 4.46D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 9.99D-01 1.05D+00 4.88D-01 7.95D-01 7.32D-01 CP: 8.41D-01 7.27D-01 7.30D-01 8.05D-01 7.78D-01 E= -2771.97006590944 Delta-E= -0.000000000273 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.97006590944 IErMin=11 ErrMin= 1.63D-07 ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-11 BMatP= 2.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-06 0.855D-04 0.131D-04-0.671D-03-0.181D-02-0.624D-02 Coeff-Com: -0.588D-02 0.178D-01 0.111D+00 0.390D+00 0.496D+00 Coeff: 0.323D-06 0.855D-04 0.131D-04-0.671D-03-0.181D-02-0.624D-02 Coeff: -0.588D-02 0.178D-01 0.111D+00 0.390D+00 0.496D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=1.11D-06 DE=-2.73D-10 OVMax= 2.06D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.62D-09 CP: 9.99D-01 1.05D+00 4.88D-01 7.95D-01 7.32D-01 CP: 8.41D-01 7.29D-01 7.33D-01 8.23D-01 8.07D-01 CP: 5.92D-01 E= -2771.97006590936 Delta-E= 0.000000000080 Rises=F Damp=F DIIS: error= 3.70D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2771.97006590944 IErMin=12 ErrMin= 3.70D-08 ErrMax= 3.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-12 BMatP= 6.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-05 0.739D-04 0.281D-04-0.170D-03-0.672D-03-0.295D-02 Coeff-Com: -0.474D-02 0.538D-03 0.303D-01 0.152D+00 0.282D+00 0.544D+00 Coeff: -0.293D-05 0.739D-04 0.281D-04-0.170D-03-0.672D-03-0.295D-02 Coeff: -0.474D-02 0.538D-03 0.303D-01 0.152D+00 0.282D+00 0.544D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.07D-09 MaxDP=3.19D-07 DE= 8.00D-11 OVMax= 7.07D-07 SCF Done: E(RB3LYP) = -2771.97006591 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0072 KE= 2.752270641737D+03 PE=-1.827318763170D+04 EE= 6.852135984436D+03 Leave Link 502 at Wed Oct 22 23:32:06 2014, MaxMem= 1048576000 cpu: 1562.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 23:32:07 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 22 23:32:07 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Oct 22 23:32:58 2014, MaxMem= 1048576000 cpu: 405.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.20587309D-01-4.04261730D-02 1.13887376D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187860 -0.001006900 0.001802019 2 6 -0.002303949 0.000543694 -0.000999967 3 6 0.001338937 0.001884524 0.000579223 4 6 0.000886248 0.000360334 0.001535638 5 6 0.000927326 -0.001467361 -0.000325374 6 1 0.000745366 -0.001184070 -0.001192537 7 1 -0.001250066 -0.000304723 -0.000610817 8 1 0.000088971 -0.000996461 -0.001186518 9 1 -0.001104504 -0.000736604 0.000627951 10 8 0.002217448 -0.000230528 -0.001259140 11 8 0.001342831 -0.002879206 0.002287726 12 8 -0.000827745 -0.000925728 0.000732125 13 1 0.000804163 -0.001414476 0.001290830 14 8 0.000810202 0.000326619 -0.000112072 15 1 -0.000896126 0.000379490 -0.001439523 16 6 0.000144926 0.000560687 -0.008197638 17 8 -0.002234506 0.003074264 0.001245142 18 8 0.000075810 -0.001353029 0.004954437 19 6 0.001170985 0.000167221 0.001171843 20 1 0.000844667 0.000558929 0.000495400 21 1 -0.000008464 0.001732565 0.001547603 22 1 -0.000334083 -0.000539219 -0.000237905 23 6 -0.000292432 -0.000110949 0.001271183 24 6 -0.000035855 -0.001641846 -0.001254479 25 6 0.000144369 -0.001525420 -0.001187530 26 6 0.001135166 0.000001240 -0.000038247 27 6 0.000654253 0.000815693 0.003039081 28 1 0.001536044 -0.000297233 -0.000195973 29 1 0.000138144 -0.000435911 0.000937934 30 1 0.000008392 -0.001669958 -0.000545402 31 1 -0.002731540 -0.001110908 -0.002638864 32 1 -0.000784808 0.000211074 0.002025666 33 8 0.005451714 -0.001589867 0.000546990 34 8 -0.001182646 0.005080071 0.000423148 35 8 -0.001846875 0.000990037 -0.000763526 36 1 -0.001412279 0.000283230 0.001528762 37 8 0.002220769 -0.001724951 -0.000348457 38 1 -0.000131566 0.001021660 -0.000289333 39 6 0.001299124 0.001201564 0.000204988 40 8 -0.002940514 0.000260828 -0.001994930 41 8 0.000865365 0.002933754 -0.003264989 42 6 -0.000145709 0.000469064 -0.000007182 43 1 0.000046018 0.000030757 -0.000165850 44 1 0.000113336 0.000091736 0.000084977 45 1 0.000228420 -0.000062607 -0.000040055 46 6 -0.005401439 -0.004130457 0.001243054 47 6 0.000015981 0.000104455 -0.001986792 48 6 -0.000687545 0.000719216 0.000416112 49 6 0.001353149 0.000524042 -0.000811565 50 6 0.002168878 0.001370507 0.002504932 51 1 -0.000567056 0.000513509 -0.000972996 52 1 0.001263884 -0.000407301 -0.001218355 53 1 -0.000240823 -0.000642482 -0.000461830 54 1 -0.001422997 0.001986509 -0.001032297 55 1 0.000454752 -0.000181300 0.000678158 56 8 0.001866060 -0.000561104 -0.004870631 57 8 0.001453566 0.000468350 0.001986427 58 1 -0.000873733 -0.000413503 0.001219705 59 8 -0.001205318 -0.000843402 -0.001244952 60 1 0.000482366 -0.001696178 -0.000582177 61 8 0.000763623 0.000925604 0.000600480 62 1 -0.000173373 -0.001014270 -0.001264064 63 6 0.004569068 0.006424634 -0.003422605 64 8 -0.001116308 -0.002183238 0.003635012 65 8 -0.001961480 -0.005827806 -0.000968012 66 6 0.000153071 0.000277783 0.002072745 67 1 0.000540037 -0.000284583 0.001047037 68 1 -0.000640063 -0.000513115 0.000757248 69 1 -0.001113204 0.000686075 0.000025692 70 19 -0.004644279 0.004926974 0.002613313 ------------------------------------------------------------------- Cartesian Forces: Max 0.008197638 RMS 0.001787403 Leave Link 716 at Wed Oct 22 23:32:58 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020096452 RMS 0.003050107 Search for a local minimum. Step number 22 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30501D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 22 21 DE= 1.77D-03 DEPred=-3.12D-03 R=-5.66D-01 Trust test=-5.66D-01 RLast= 4.31D-01 DXMaxT set to 6.00D-01 ITU= -1 1 0 1 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61682. Iteration 1 RMS(Cart)= 0.05369828 RMS(Int)= 0.00094503 Iteration 2 RMS(Cart)= 0.00166791 RMS(Int)= 0.00005299 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00005299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005299 ITry= 1 IFail=0 DXMaxC= 3.48D-01 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53048 0.00201 0.00103 0.00000 0.00102 2.53150 R2 2.59910 -0.00079 0.00292 0.00000 0.00292 2.60202 R3 2.83619 0.00413 0.00235 0.00000 0.00235 2.83854 R4 2.92919 -0.00306 0.00202 0.00000 0.00203 2.93122 R5 2.05486 0.00073 0.00126 0.00000 0.00126 2.05612 R6 2.72167 -0.00211 -0.00206 0.00000 -0.00205 2.71962 R7 2.68750 -0.00073 0.00611 0.00000 0.00611 2.69361 R8 2.91630 0.00082 0.00043 0.00000 0.00043 2.91673 R9 2.06529 0.00138 0.00330 0.00000 0.00330 2.06859 R10 2.67632 -0.00288 -0.00267 0.00000 -0.00267 2.67365 R11 2.85084 0.00198 -0.00080 0.00000 -0.00081 2.85003 R12 2.05858 0.00135 0.00346 0.00000 0.00346 2.06205 R13 2.70010 -0.00158 -0.00200 0.00000 -0.00200 2.69810 R14 2.04457 -0.00056 0.00188 0.00000 0.00188 2.04645 R15 2.71966 -0.00063 0.00246 0.00000 0.00246 2.72212 R16 1.84280 -0.00069 -0.00211 0.00000 -0.00211 1.84069 R17 1.83675 -0.00156 -0.00211 0.00000 -0.00211 1.83464 R18 2.50831 0.00521 0.00206 0.00000 0.00206 2.51037 R19 2.31098 -0.00182 -0.00033 0.00000 -0.00033 2.31065 R20 2.73565 -0.00071 -0.00355 0.00000 -0.00355 2.73210 R21 2.05768 0.00032 0.00059 0.00000 0.00059 2.05827 R22 2.05873 -0.00167 -0.00112 0.00000 -0.00112 2.05761 R23 2.06525 0.00012 0.00085 0.00000 0.00085 2.06610 R24 2.87416 0.00465 0.00808 0.00000 0.00805 2.88220 R25 2.06816 0.00105 0.00284 0.00000 0.00284 2.07100 R26 2.72671 0.00135 0.00019 0.00000 0.00018 2.72689 R27 2.88696 0.01133 0.00994 0.00000 0.00994 2.89690 R28 2.89251 -0.00021 0.00389 0.00000 0.00390 2.89641 R29 2.07112 0.00214 0.00440 0.00000 0.00440 2.07551 R30 2.69174 -0.00019 -0.00283 0.00000 -0.00281 2.68893 R31 2.68135 -0.00195 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2.07140 0.00070 0.00291 0.00000 0.00291 2.07431 R51 2.68139 0.00064 0.00102 0.00000 0.00101 2.68240 R52 2.90825 0.00135 -0.00172 0.00000 -0.00172 2.90653 R53 2.95375 0.00266 0.00164 0.00000 0.00164 2.95539 R54 2.06700 0.00066 0.00232 0.00000 0.00232 2.06932 R55 2.68722 0.00055 0.00022 0.00000 0.00023 2.68744 R56 2.65704 0.00024 -0.00038 0.00000 -0.00038 2.65667 R57 2.91639 0.00025 -0.00071 0.00000 -0.00073 2.91566 R58 2.06181 0.00151 0.00372 0.00000 0.00372 2.06553 R59 2.69181 -0.00084 -0.00150 0.00000 -0.00150 2.69030 R60 2.94764 0.00324 0.00349 0.00000 0.00350 2.95113 R61 2.06280 0.00057 0.00189 0.00000 0.00189 2.06470 R62 2.70290 -0.00014 0.00086 0.00000 0.00086 2.70377 R63 2.04909 0.00251 0.00584 0.00000 0.00584 2.05493 R64 1.84185 -0.00152 -0.00230 0.00000 -0.00230 1.83954 R65 1.83704 -0.00183 -0.00252 0.00000 -0.00252 1.83452 R66 1.83949 -0.00131 -0.00204 0.00000 -0.00204 1.83745 R67 2.49132 0.00734 0.00628 0.00000 0.00628 2.49760 R68 2.31489 -0.00122 -0.00108 0.00000 -0.00108 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0.02557 0.00000 0.02559 1.46512 D126 -0.68626 -0.00011 0.01739 0.00000 0.01741 -0.66886 D127 1.41268 0.00440 0.02457 0.00000 0.02458 1.43726 D128 -0.66405 0.00156 0.02503 0.00000 0.02502 -0.63902 D129 -2.78983 0.00129 0.01685 0.00000 0.01683 -2.77300 D130 -0.77981 0.00097 0.01903 0.00000 0.01904 -0.76077 D131 -2.85654 -0.00188 0.01949 0.00000 0.01949 -2.83705 D132 1.30086 -0.00215 0.01131 0.00000 0.01130 1.31216 D133 1.33521 0.00084 -0.01026 0.00000 -0.01023 1.32498 D134 -0.77788 0.00122 -0.00896 0.00000 -0.00896 -0.78683 D135 -2.80137 -0.00428 -0.02441 0.00000 -0.02438 -2.82576 D136 2.18098 -0.00097 -0.02570 0.00000 -0.02569 2.15530 D137 -1.03593 0.00348 0.05313 0.00000 0.05319 -0.98274 D138 -2.04028 -0.00286 -0.03435 0.00000 -0.03434 -2.07462 D139 1.02600 0.00159 0.04448 0.00000 0.04453 1.07053 D140 0.04209 0.00065 -0.02223 0.00000 -0.02231 0.01978 D141 3.10836 0.00510 0.05660 0.00000 0.05657 -3.11826 D142 1.69182 -0.00005 0.00687 0.00000 0.00687 1.69869 D143 -0.36138 -0.00038 0.00441 0.00000 0.00442 -0.35696 D144 -2.39590 -0.00078 0.00524 0.00000 0.00525 -2.39065 D145 -0.32866 0.00044 0.01299 0.00000 0.01299 -0.31567 D146 -2.38186 0.00011 0.01053 0.00000 0.01054 -2.37132 D147 1.86681 -0.00029 0.01136 0.00000 0.01137 1.87818 D148 -2.41702 0.00054 0.00894 0.00000 0.00894 -2.40808 D149 1.81297 0.00021 0.00649 0.00000 0.00649 1.81946 D150 -0.22156 -0.00019 0.00732 0.00000 0.00733 -0.21423 D151 -0.77253 -0.00121 -0.01056 0.00000 -0.01057 -0.78310 D152 -2.86624 -0.00025 -0.00501 0.00000 -0.00501 -2.87125 D153 1.34680 0.00211 0.00034 0.00000 0.00034 1.34714 D154 -0.65931 -0.00041 -0.00169 0.00000 -0.00167 -0.66098 D155 1.50901 0.00080 0.00015 0.00000 0.00016 1.50916 D156 -2.79143 -0.00047 -0.00637 0.00000 -0.00639 -2.79782 D157 0.89495 0.00027 -0.00026 0.00000 -0.00022 0.89473 D158 2.99366 0.00054 0.00460 0.00000 0.00462 2.99829 D159 -1.28852 -0.00029 0.00075 0.00000 0.00077 -1.28775 D160 2.97255 0.00014 0.00042 0.00000 0.00044 2.97298 D161 -1.21193 0.00041 0.00528 0.00000 0.00528 -1.20665 D162 0.78908 -0.00041 0.00143 0.00000 0.00143 0.79051 D163 -1.30200 -0.00127 -0.00518 0.00000 -0.00517 -1.30717 D164 0.79671 -0.00100 -0.00033 0.00000 -0.00032 0.79639 D165 2.79771 -0.00182 -0.00418 0.00000 -0.00417 2.79354 D166 -0.67061 0.00076 -0.00164 0.00000 -0.00164 -0.67225 D167 1.52753 -0.00032 -0.00338 0.00000 -0.00337 1.52415 D168 -2.73830 -0.00035 -0.00369 0.00000 -0.00369 -2.74199 D169 -2.41945 0.00177 -0.00549 0.00000 -0.00548 -2.42493 D170 -0.38335 -0.00160 -0.01903 0.00000 -0.01900 -0.40235 D171 1.74001 -0.00031 -0.01341 0.00000 -0.01339 1.72661 D172 1.78840 0.00162 -0.00947 0.00000 -0.00947 1.77893 D173 -2.45868 -0.00175 -0.02301 0.00000 -0.02299 -2.48167 D174 -0.33532 -0.00046 -0.01740 0.00000 -0.01738 -0.35270 D175 -0.24698 0.00168 -0.00580 0.00000 -0.00580 -0.25278 D176 1.78912 -0.00169 -0.01934 0.00000 -0.01931 1.76981 D177 -2.37071 -0.00040 -0.01372 0.00000 -0.01371 -2.38442 D178 1.53322 0.00035 -0.01418 0.00000 -0.01418 1.51904 D179 -0.66319 0.00033 -0.01484 0.00000 -0.01486 -0.67805 D180 -2.73569 -0.00007 -0.01509 0.00000 -0.01508 -2.75077 D181 -0.07530 0.00187 0.02805 0.00000 0.02798 -0.04732 D182 -3.14036 -0.00256 -0.05223 0.00000 -0.05217 3.09065 D183 -1.00216 -0.00094 0.01168 0.00000 0.01169 -0.99046 D184 1.13158 0.00087 0.01697 0.00000 0.01697 1.14855 D185 -3.07583 -0.00017 0.01319 0.00000 0.01318 -3.06265 Item Value Threshold Converged? Maximum Force 0.020096 0.000450 NO RMS Force 0.003050 0.000300 NO Maximum Displacement 0.348496 0.001800 NO RMS Displacement 0.054009 0.001200 NO Predicted change in Energy=-1.148108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:32:58 2014, MaxMem= 1048576000 cpu: 1.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.304538 0.580582 1.252197 2 6 0 -2.976447 -1.322423 0.493836 3 6 0 -4.161488 -1.618614 -0.462183 4 6 0 -5.504969 -1.272957 0.214475 5 6 0 -5.447288 0.154413 0.698066 6 1 0 -4.159074 -2.695529 -0.658435 7 1 0 -6.281621 -1.395681 -0.542124 8 1 0 -6.290385 0.821110 0.565967 9 1 0 -2.757876 -2.189803 1.113304 10 8 0 -3.216771 -0.246907 1.419413 11 8 0 -1.789412 -0.898250 -0.171585 12 8 0 -4.072686 -0.968660 -1.715748 13 1 0 -3.555476 -0.144885 -1.664122 14 8 0 -5.834846 -2.184507 1.262712 15 1 0 -5.319310 -1.950339 2.051340 16 6 0 -3.988224 1.990280 1.663261 17 8 0 -4.860329 2.727267 2.342238 18 8 0 -2.929752 2.493554 1.314756 19 6 0 -6.020827 2.198593 3.023401 20 1 0 -6.468479 3.064073 3.510114 21 1 0 -6.736190 1.755254 2.332546 22 1 0 -5.715340 1.465687 3.775001 23 6 0 -0.227645 -0.692507 -1.896870 24 6 0 1.140403 -1.240654 0.047175 25 6 0 0.985810 -2.666118 -0.494456 26 6 0 -0.495633 -2.932654 -0.894660 27 6 0 -1.252651 -1.640665 -1.283205 28 1 0 0.334950 -1.206857 -2.684262 29 1 0 1.244621 -3.353459 0.325290 30 1 0 -0.443641 -3.550154 -1.801705 31 1 0 -2.052493 -1.863080 -1.991924 32 1 0 0.561046 -1.166901 0.977335 33 8 0 0.679687 -0.250866 -0.865383 34 8 0 2.473302 -0.939917 0.427587 35 8 0 1.791995 -2.886458 -1.633439 36 1 0 2.733683 -2.901377 -1.348731 37 8 0 -1.237512 -3.576129 0.128979 38 1 0 -0.968895 -4.507698 0.168175 39 6 0 -0.827163 0.594058 -2.475957 40 8 0 0.137098 1.352331 -3.004879 41 8 0 -2.002758 0.902117 -2.450858 42 6 0 -0.289236 2.585802 -3.634878 43 1 0 -0.989677 2.369069 -4.443705 44 1 0 -0.770483 3.239653 -2.903392 45 1 0 0.622440 3.039068 -4.020178 46 6 0 4.057824 0.816643 0.585121 47 6 0 6.243164 0.040147 0.155176 48 6 0 5.723230 -0.352572 -1.266551 49 6 0 4.314818 -0.979366 -1.202943 50 6 0 3.301110 -0.107418 -0.396145 51 1 0 4.389507 1.729311 0.073340 52 1 0 6.387626 -1.108880 -1.692339 53 1 0 3.964587 -1.087494 -2.232215 54 1 0 2.685216 0.484873 -1.068720 55 1 0 6.898305 -0.737955 0.560709 56 8 0 5.182836 0.120469 1.099485 57 8 0 6.881188 1.292674 0.132687 58 1 0 7.382637 1.365096 -0.698517 59 8 0 5.761550 0.743606 -2.174130 60 1 0 5.505563 1.555746 -1.707951 61 8 0 4.388579 -2.308812 -0.679265 62 1 0 4.342150 -2.242196 0.289678 63 6 0 3.066605 1.323159 1.646531 64 8 0 3.211779 1.170844 2.951346 65 8 0 2.072875 1.905627 1.231283 66 6 0 4.283006 0.462538 3.626480 67 1 0 4.341760 -0.567437 3.277500 68 1 0 5.234282 0.970199 3.471164 69 1 0 3.999763 0.494010 4.678359 70 19 0 -0.536802 1.624850 0.804373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1505460 0.0524400 0.0483814 Leave Link 202 at Wed Oct 22 23:32:58 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5885.7643997209 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 Wed Oct 22 23:32:58 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.94D-04 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 Wed Oct 22 23:33:00 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:33:00 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_input0081-185347/Gau-62841.chk" B after Tr= 0.006728 -0.009890 0.003791 Rot= 1.000000 -0.000431 -0.000102 0.000081 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.011049 0.016073 -0.005054 Rot= 1.000000 0.000593 0.000152 -0.000102 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.83D-01 Max alpha theta= 4.142 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 22 23:33:02 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= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.97284466945 DIIS: error= 5.98D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.97284466945 IErMin= 1 ErrMin= 5.98D-05 ErrMax= 5.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 1.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 120.509 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=6.68D-04 OVMax= 8.01D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.29D-05 CP: 1.00D+00 E= -2771.97285244362 Delta-E= -0.000007774173 Rises=F Damp=F DIIS: error= 6.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.97285244362 IErMin= 1 ErrMin= 5.98D-05 ErrMax= 6.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-06 BMatP= 1.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D+00 0.594D+00 Coeff: 0.406D+00 0.594D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=6.42D-04 DE=-7.77D-06 OVMax= 7.36D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.69D-06 CP: 1.00D+00 8.94D-01 E= -2771.97285487895 Delta-E= -0.000002435325 Rises=F Damp=F DIIS: error= 4.82D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.97285487895 IErMin= 3 ErrMin= 4.82D-05 ErrMax= 4.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-06 BMatP= 7.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-01 0.422D+00 0.559D+00 Coeff: 0.194D-01 0.422D+00 0.559D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=3.92D-04 DE=-2.44D-06 OVMax= 4.05D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 1.00D+00 9.54D-01 5.42D-01 E= -2771.97285762372 Delta-E= -0.000002744777 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.97285762372 IErMin= 4 ErrMin= 1.49D-05 ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-07 BMatP= 4.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-02 0.242D+00 0.360D+00 0.404D+00 Coeff: -0.634D-02 0.242D+00 0.360D+00 0.404D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=7.43D-07 MaxDP=8.61D-05 DE=-2.74D-06 OVMax= 1.36D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.55D-07 CP: 1.00D+00 9.57D-01 5.91D-01 5.04D-01 E= -2771.97285786648 Delta-E= -0.000000242753 Rises=F Damp=F DIIS: error= 3.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.97285786648 IErMin= 5 ErrMin= 3.03D-06 ErrMax= 3.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 3.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-02 0.863D-01 0.136D+00 0.214D+00 0.568D+00 Coeff: -0.473D-02 0.863D-01 0.136D+00 0.214D+00 0.568D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=1.65D-05 DE=-2.43D-07 OVMax= 2.43D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 9.58D-01 5.91D-01 5.12D-01 6.33D-01 E= -2771.97285787501 Delta-E= -0.000000008529 Rises=F Damp=F DIIS: error= 6.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.97285787501 IErMin= 6 ErrMin= 6.18D-07 ErrMax= 6.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 1.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-02 0.264D-01 0.434D-01 0.796D-01 0.301D+00 0.551D+00 Coeff: -0.200D-02 0.264D-01 0.434D-01 0.796D-01 0.301D+00 0.551D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=5.45D-08 MaxDP=4.79D-06 DE=-8.53D-09 OVMax= 5.27D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.66D-08 CP: 1.00D+00 9.58D-01 5.92D-01 5.21D-01 6.90D-01 CP: 7.02D-01 E= -2771.97285787595 Delta-E= -0.000000000942 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.97285787595 IErMin= 7 ErrMin= 2.16D-07 ErrMax= 2.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-03 0.493D-02 0.864D-02 0.200D-01 0.104D+00 0.290D+00 Coeff-Com: 0.573D+00 Coeff: -0.530D-03 0.493D-02 0.864D-02 0.200D-01 0.104D+00 0.290D+00 Coeff: 0.573D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=2.31D-06 DE=-9.42D-10 OVMax= 3.73D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 9.58D-01 5.92D-01 5.21D-01 6.91D-01 CP: 7.45D-01 6.89D-01 E= -2771.97285787611 Delta-E= -0.000000000160 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.97285787611 IErMin= 8 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-04-0.119D-02-0.164D-02-0.169D-03 0.196D-01 0.105D+00 Coeff-Com: 0.415D+00 0.463D+00 Coeff: -0.533D-04-0.119D-02-0.164D-02-0.169D-03 0.196D-01 0.105D+00 Coeff: 0.415D+00 0.463D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=8.19D-09 MaxDP=1.01D-06 DE=-1.60D-10 OVMax= 1.58D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.94D-09 CP: 1.00D+00 9.58D-01 5.92D-01 5.21D-01 6.94D-01 CP: 7.56D-01 7.52D-01 5.76D-01 E= -2771.97285787620 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 2.01D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.97285787620 IErMin= 9 ErrMin= 2.01D-08 ErrMax= 2.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-13 BMatP= 4.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-04-0.945D-03-0.147D-02-0.154D-02 0.175D-02 0.276D-01 Coeff-Com: 0.154D+00 0.200D+00 0.620D+00 Coeff: 0.165D-04-0.945D-03-0.147D-02-0.154D-02 0.175D-02 0.276D-01 Coeff: 0.154D+00 0.200D+00 0.620D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.80D-09 MaxDP=1.16D-07 DE=-9.64D-11 OVMax= 1.45D-07 SCF Done: E(RB3LYP) = -2771.97285788 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0072 KE= 2.752198413006D+03 PE=-1.825142112874D+04 EE= 6.841485458135D+03 Leave Link 502 at Wed Oct 22 23:35:22 2014, MaxMem= 1048576000 cpu: 1119.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 23:35:23 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 Wed Oct 22 23:35:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Oct 22 23:36:13 2014, MaxMem= 1048576000 cpu: 403.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.09629698D-01 2.73040891D-01 1.17401770D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001720403 -0.001092860 0.001280822 2 6 -0.000772382 -0.000332442 -0.002295735 3 6 0.001119103 -0.000422761 0.000598687 4 6 -0.000032553 -0.000176623 0.000289410 5 6 0.000759306 -0.000255988 -0.000257264 6 1 0.000659151 -0.000100367 -0.000289347 7 1 -0.000176624 0.000111198 -0.000043037 8 1 0.000187067 -0.000501677 -0.000316752 9 1 -0.000477582 -0.000249743 0.000366195 10 8 0.001903517 0.001895891 -0.001266134 11 8 0.000795759 -0.002705702 0.002653234 12 8 -0.001700744 0.000501359 0.000461937 13 1 0.000998995 -0.000393574 0.000126034 14 8 0.000453562 0.000018303 -0.000324649 15 1 -0.000456283 0.000193522 -0.000211361 16 6 0.000611747 0.000892898 -0.004152192 17 8 -0.001276927 0.001496720 -0.001177847 18 8 -0.000519977 -0.000691935 0.003375309 19 6 0.000994528 -0.000452808 0.001589765 20 1 0.000367250 0.000019207 0.000460846 21 1 -0.000210794 0.001033259 0.000516215 22 1 -0.000350841 -0.000368719 -0.000286003 23 6 0.000176359 0.000362949 0.000810842 24 6 0.000306856 0.000376047 0.000539762 25 6 0.000092587 -0.000560228 -0.000002691 26 6 0.000591974 -0.000212864 -0.000196808 27 6 -0.000462903 0.000882635 -0.000412364 28 1 0.000092205 -0.000173119 -0.000142122 29 1 0.000253240 0.000142550 -0.000046917 30 1 -0.000038002 -0.000453541 0.000146277 31 1 -0.000245982 -0.000162960 -0.000276095 32 1 -0.000573940 0.000099608 -0.000008804 33 8 -0.000256093 -0.000007596 -0.000062870 34 8 -0.000648332 0.000831021 -0.000297235 35 8 -0.000048836 0.000429447 -0.000575005 36 1 -0.001126224 0.000338173 0.001166074 37 8 0.000155425 0.000254106 0.000092333 38 1 -0.000026730 0.000199651 -0.000070783 39 6 0.001203024 -0.000311481 -0.001022586 40 8 -0.001200568 -0.000478607 -0.000626292 41 8 0.000115942 0.000783081 0.000066335 42 6 -0.000058202 0.000261534 0.000016917 43 1 0.000037162 -0.000022708 -0.000024419 44 1 0.000064201 0.000012101 0.000003761 45 1 -0.000017248 0.000054734 -0.000078106 46 6 -0.001006664 -0.000064705 0.000244421 47 6 -0.000128307 -0.000312555 -0.000471205 48 6 -0.000198818 -0.000047807 -0.000116842 49 6 0.000480607 -0.000246127 -0.000528372 50 6 0.000802560 0.000751798 0.000819444 51 1 -0.000095157 0.000128482 -0.000361247 52 1 0.000225722 0.000069969 -0.000254582 53 1 -0.000171412 -0.000162934 0.000245535 54 1 0.000172592 0.000312475 0.000046954 55 1 0.000040341 0.000248616 0.000248302 56 8 0.000639372 -0.000093913 -0.000608946 57 8 0.000458873 0.000355295 0.000833620 58 1 -0.000166475 -0.000240577 0.000221299 59 8 -0.000298298 -0.000301906 -0.000560132 60 1 -0.000001888 -0.000355511 0.000043308 61 8 0.000969516 0.000690265 -0.000442448 62 1 -0.000434004 -0.000569883 -0.000323777 63 6 -0.000997798 -0.001904950 -0.000935469 64 8 -0.000177758 -0.000247993 0.000357021 65 8 0.000428118 0.000208414 0.000085652 66 6 0.000376129 0.000476518 0.000409793 67 1 -0.000054481 0.000079191 0.000213180 68 1 0.000022340 -0.000223556 0.000006117 69 1 -0.000178972 0.000306825 -0.000027761 70 19 -0.000246932 0.000082876 0.000758794 ------------------------------------------------------------------- Cartesian Forces: Max 0.004152192 RMS 0.000747196 Leave Link 716 at Wed Oct 22 23:36:13 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004030374 RMS 0.000690876 Search for a local minimum. Step number 23 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .69088D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 22 21 23 ITU= 0 -1 1 0 1 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00322 0.00420 0.00434 0.00461 Eigenvalues --- 0.00508 0.00618 0.00762 0.00992 0.01170 Eigenvalues --- 0.01249 0.01382 0.01467 0.01480 0.01488 Eigenvalues --- 0.01546 0.01578 0.01580 0.01586 0.01642 Eigenvalues --- 0.01651 0.01672 0.01746 0.01787 0.01883 Eigenvalues --- 0.02097 0.02161 0.02210 0.02374 0.02522 Eigenvalues --- 0.02682 0.03052 0.03072 0.03367 0.03649 Eigenvalues --- 0.03746 0.03896 0.04094 0.04312 0.04489 Eigenvalues --- 0.04544 0.04639 0.04652 0.04714 0.04805 Eigenvalues --- 0.04869 0.04926 0.05104 0.05114 0.05213 Eigenvalues --- 0.05488 0.05638 0.05763 0.06008 0.06069 Eigenvalues --- 0.06231 0.06389 0.06516 0.06635 0.06739 Eigenvalues --- 0.06869 0.07046 0.07134 0.07285 0.07432 Eigenvalues --- 0.07508 0.07581 0.08072 0.08351 0.08840 Eigenvalues --- 0.09553 0.09672 0.10127 0.10290 0.10344 Eigenvalues --- 0.10575 0.10789 0.10855 0.10896 0.10965 Eigenvalues --- 0.11422 0.11749 0.12657 0.12904 0.13045 Eigenvalues --- 0.13997 0.15357 0.15619 0.15786 0.15882 Eigenvalues --- 0.15916 0.15955 0.15988 0.15994 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16029 0.16068 0.16400 0.17022 Eigenvalues --- 0.17126 0.17292 0.17953 0.18312 0.18521 Eigenvalues --- 0.19289 0.19545 0.20270 0.20363 0.20714 Eigenvalues --- 0.21701 0.22203 0.22986 0.23735 0.23987 Eigenvalues --- 0.24234 0.24709 0.24859 0.24921 0.24963 Eigenvalues --- 0.25045 0.25268 0.25334 0.25670 0.25907 Eigenvalues --- 0.26105 0.26222 0.26543 0.26803 0.27118 Eigenvalues --- 0.27886 0.28120 0.29079 0.29680 0.30143 Eigenvalues --- 0.30703 0.30914 0.31315 0.31430 0.31502 Eigenvalues --- 0.31566 0.31715 0.31804 0.31843 0.31896 Eigenvalues --- 0.31963 0.32000 0.32047 0.32094 0.33042 Eigenvalues --- 0.33994 0.34010 0.34061 0.34092 0.34167 Eigenvalues --- 0.34216 0.34220 0.34336 0.34392 0.34403 Eigenvalues --- 0.35777 0.39117 0.39377 0.40231 0.40555 Eigenvalues --- 0.41742 0.42010 0.42359 0.42588 0.42918 Eigenvalues --- 0.43732 0.43964 0.44057 0.44423 0.44642 Eigenvalues --- 0.44906 0.45187 0.45442 0.45730 0.46964 Eigenvalues --- 0.48114 0.49933 0.52002 0.52945 0.54888 Eigenvalues --- 0.56164 0.57234 0.57422 0.57546 0.57687 Eigenvalues --- 0.57909 0.58120 0.59416 0.74431 0.95634 Eigenvalues --- 0.96892 0.98503 1.68873 2.79849 RFO step: Lambda=-2.12489559D-03 EMin= 2.60137496D-03 Quartic linear search produced a step of -0.00065. Iteration 1 RMS(Cart)= 0.06276789 RMS(Int)= 0.00150590 Iteration 2 RMS(Cart)= 0.00314519 RMS(Int)= 0.00010242 Iteration 3 RMS(Cart)= 0.00000783 RMS(Int)= 0.00010227 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010227 ITry= 1 IFail=0 DXMaxC= 4.07D-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 2.53150 0.00002 0.00000 0.00102 0.00112 2.53262 R2 2.60202 0.00083 0.00000 -0.00048 -0.00049 2.60153 R3 2.83854 0.00182 0.00000 0.00177 0.00177 2.84031 R4 2.93122 -0.00130 0.00000 -0.00728 -0.00739 2.92384 R5 2.05612 0.00031 0.00000 0.00066 0.00066 2.05679 R6 2.71962 0.00086 0.00000 0.00202 0.00190 2.72152 R7 2.69361 -0.00139 0.00000 -0.00599 -0.00599 2.68763 R8 2.91673 0.00007 0.00000 -0.00134 -0.00132 2.91540 R9 2.06859 0.00015 0.00000 -0.00092 -0.00091 2.06768 R10 2.67365 -0.00051 0.00000 -0.00016 -0.00016 2.67348 R11 2.85003 0.00038 0.00000 0.00019 0.00031 2.85034 R12 2.06205 0.00015 0.00000 -0.00134 -0.00134 2.06070 R13 2.69810 -0.00054 0.00000 0.00001 0.00001 2.69811 R14 2.04645 -0.00041 0.00000 -0.00223 -0.00223 2.04422 R15 2.72212 -0.00042 0.00000 -0.00155 -0.00155 2.72057 R16 1.84069 0.00021 0.00000 0.00108 0.00108 1.84177 R17 1.83464 -0.00037 0.00000 0.00036 0.00036 1.83500 R18 2.51037 0.00183 0.00000 0.00035 0.00035 2.51072 R19 2.31065 -0.00170 0.00000 -0.00079 -0.00079 2.30986 R20 2.73210 0.00034 0.00000 0.00102 0.00102 2.73312 R21 2.05827 0.00007 0.00000 -0.00019 -0.00019 2.05808 R22 2.05761 -0.00061 0.00000 -0.00054 -0.00054 2.05707 R23 2.06610 -0.00005 0.00000 -0.00076 -0.00076 2.06534 R24 2.88220 0.00030 0.00000 -0.00132 -0.00131 2.88089 R25 2.07100 0.00023 0.00000 -0.00102 -0.00102 2.06998 R26 2.72689 -0.00038 0.00000 -0.00062 -0.00062 2.72626 R27 2.89690 0.00070 0.00000 -0.00267 -0.00267 2.89424 R28 2.89641 -0.00031 0.00000 -0.00128 -0.00129 2.89512 R29 2.07551 0.00030 0.00000 -0.00134 -0.00134 2.07417 R30 2.68893 -0.00029 0.00000 0.00028 0.00027 2.68919 R31 2.68033 -0.00032 0.00000 0.00249 0.00249 2.68282 R32 2.94329 -0.00057 0.00000 0.00117 0.00118 2.94447 R33 2.07990 -0.00006 0.00000 -0.00137 -0.00137 2.07854 R34 2.66965 -0.00127 0.00000 -0.00262 -0.00262 2.66703 R35 2.92345 0.00000 0.00000 -0.00527 -0.00525 2.91820 R36 2.07590 0.00013 0.00000 -0.00150 -0.00150 2.07440 R37 2.68067 -0.00026 0.00000 0.00027 0.00027 2.68094 R38 2.06274 0.00039 0.00000 -0.00391 -0.00391 2.05883 R39 2.71020 0.00016 0.00000 0.00433 0.00433 2.71453 R40 1.85930 -0.00075 0.00000 -0.00026 -0.00026 1.85905 R41 1.83363 -0.00020 0.00000 0.00047 0.00047 1.83411 R42 2.52442 -0.00065 0.00000 -0.00333 -0.00333 2.52109 R43 2.29705 0.00009 0.00000 0.00001 0.00001 2.29706 R44 6.52090 0.00073 0.00000 0.04408 0.04407 6.56497 R45 2.73855 0.00029 0.00000 0.00144 0.00144 2.73998 R46 2.06300 0.00000 0.00000 -0.00019 -0.00019 2.06281 R47 2.06507 -0.00002 0.00000 -0.00035 -0.00035 2.06473 R48 2.05716 0.00004 0.00000 -0.00023 -0.00023 2.05693 R49 2.92107 -0.00210 0.00000 0.00071 0.00071 2.92179 R50 2.07431 0.00024 0.00000 -0.00047 -0.00047 2.07385 R51 2.68240 0.00041 0.00000 -0.00034 -0.00034 2.68206 R52 2.90653 0.00003 0.00000 0.00059 0.00059 2.90712 R53 2.95539 0.00110 0.00000 0.00086 0.00086 2.95625 R54 2.06932 -0.00006 0.00000 -0.00144 -0.00144 2.06788 R55 2.68744 0.00000 0.00000 -0.00126 -0.00126 2.68618 R56 2.65667 0.00021 0.00000 -0.00011 -0.00011 2.65656 R57 2.91566 -0.00001 0.00000 -0.00041 -0.00041 2.91525 R58 2.06553 0.00019 0.00000 -0.00143 -0.00143 2.06410 R59 2.69030 -0.00019 0.00000 0.00027 0.00027 2.69058 R60 2.95113 0.00134 0.00000 0.00306 0.00306 2.95420 R61 2.06470 -0.00016 0.00000 -0.00116 -0.00116 2.06354 R62 2.70377 -0.00036 0.00000 -0.00046 -0.00046 2.70331 R63 2.05493 0.00004 0.00000 -0.00353 -0.00353 2.05141 R64 1.83954 -0.00030 0.00000 0.00040 0.00039 1.83994 R65 1.83452 -0.00028 0.00000 0.00063 0.00063 1.83515 R66 1.83745 -0.00034 0.00000 0.00055 0.00055 1.83801 R67 2.49760 0.00091 0.00000 -0.00438 -0.00438 2.49322 R68 2.31382 -0.00028 0.00000 -0.00008 -0.00008 2.31373 R69 2.74175 0.00010 0.00000 0.00072 0.00072 2.74247 R70 2.05806 -0.00014 0.00000 -0.00098 -0.00098 2.05707 R71 2.05865 -0.00009 0.00000 0.00008 0.00008 2.05873 R72 2.05943 0.00003 0.00000 -0.00033 -0.00033 2.05909 A1 2.13288 -0.00087 0.00000 0.00107 0.00078 2.13366 A2 2.20359 0.00240 0.00000 0.00591 0.00603 2.20962 A3 1.94379 -0.00156 0.00000 -0.00758 -0.00744 1.93635 A4 1.93066 -0.00021 0.00000 -0.00360 -0.00346 1.92720 A5 1.99491 0.00008 0.00000 0.00135 0.00084 1.99575 A6 1.98813 0.00052 0.00000 0.01111 0.01121 1.99934 A7 1.83707 0.00022 0.00000 0.00155 0.00167 1.83874 A8 1.91317 0.00018 0.00000 -0.00534 -0.00541 1.90776 A9 1.78945 -0.00083 0.00000 -0.00602 -0.00580 1.78365 A10 1.93053 0.00003 0.00000 -0.00335 -0.00364 1.92689 A11 1.87200 -0.00007 0.00000 -0.00209 -0.00199 1.87001 A12 1.99370 0.00011 0.00000 0.00494 0.00497 1.99867 A13 1.87637 0.00032 0.00000 0.00213 0.00224 1.87860 A14 1.91791 -0.00039 0.00000 -0.00795 -0.00784 1.91007 A15 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0.04269 0.04269 1.56173 D179 -0.67805 0.00046 -0.00001 0.04155 0.04154 -0.63650 D180 -2.75077 0.00018 -0.00001 0.04041 0.04040 -2.71037 D181 -0.04732 -0.00001 0.00001 0.01459 0.01461 -0.03271 D182 3.09065 0.00066 -0.00002 0.02423 0.02420 3.11485 D183 -0.99046 -0.00044 0.00000 -0.02596 -0.02596 -1.01642 D184 1.14855 -0.00016 0.00001 -0.02737 -0.02736 1.12119 D185 -3.06265 -0.00029 0.00001 -0.02643 -0.02643 -3.08908 Item Value Threshold Converged? Maximum Force 0.004030 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.407339 0.001800 NO RMS Displacement 0.063434 0.001200 NO Predicted change in Energy=-1.262861D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:36:14 2014, MaxMem= 1048576000 cpu: 1.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.313938 0.597888 1.240896 2 6 0 -2.971520 -1.290152 0.451579 3 6 0 -4.164755 -1.594665 -0.485107 4 6 0 -5.498771 -1.284415 0.225014 5 6 0 -5.460999 0.139548 0.720970 6 1 0 -4.143363 -2.668075 -0.696150 7 1 0 -6.287552 -1.412857 -0.516921 8 1 0 -6.325693 0.781726 0.620431 9 1 0 -2.758163 -2.148369 1.086061 10 8 0 -3.192552 -0.192200 1.356968 11 8 0 -1.781219 -0.892703 -0.217716 12 8 0 -4.123875 -0.917968 -1.726847 13 1 0 -3.576488 -0.112448 -1.689508 14 8 0 -5.789976 -2.214540 1.268383 15 1 0 -5.278177 -1.970453 2.056671 16 6 0 -4.019551 2.012633 1.654334 17 8 0 -4.877547 2.727339 2.374234 18 8 0 -2.951632 2.518034 1.340964 19 6 0 -5.975273 2.176793 3.138236 20 1 0 -6.344453 3.016283 3.725668 21 1 0 -6.774014 1.802066 2.500625 22 1 0 -5.617811 1.386652 3.803362 23 6 0 -0.230239 -0.713982 -1.958782 24 6 0 1.115277 -1.237410 0.004595 25 6 0 0.957545 -2.668070 -0.520239 26 6 0 -0.524785 -2.933572 -0.920273 27 6 0 -1.264763 -1.642513 -1.332927 28 1 0 0.334647 -1.248526 -2.730167 29 1 0 1.212493 -3.346419 0.307202 30 1 0 -0.478909 -3.575643 -1.809450 31 1 0 -2.070756 -1.863360 -2.031916 32 1 0 0.518198 -1.152798 0.921695 33 8 0 0.667388 -0.257940 -0.925531 34 8 0 2.447545 -0.952554 0.403880 35 8 0 1.769092 -2.902246 -1.650904 36 1 0 2.706316 -2.904084 -1.351904 37 8 0 -1.280353 -3.531297 0.121139 38 1 0 -1.028005 -4.465824 0.191706 39 6 0 -0.814811 0.564654 -2.566281 40 8 0 0.159975 1.314050 -3.083993 41 8 0 -1.988861 0.879507 -2.559758 42 6 0 -0.252397 2.547744 -3.724508 43 1 0 -0.949456 2.330691 -4.536029 44 1 0 -0.732928 3.208724 -2.999261 45 1 0 0.664350 2.992613 -4.107205 46 6 0 4.041131 0.796314 0.613384 47 6 0 6.231910 0.025059 0.204307 48 6 0 5.732024 -0.340164 -1.232360 49 6 0 4.324831 -0.971547 -1.200255 50 6 0 3.298131 -0.112683 -0.392712 51 1 0 4.375694 1.717549 0.119673 52 1 0 6.403457 -1.085717 -1.664095 53 1 0 3.989374 -1.057071 -2.235904 54 1 0 2.698012 0.491710 -1.065766 55 1 0 6.878125 -0.761200 0.606357 56 8 0 5.158592 0.092874 1.133799 57 8 0 6.874432 1.275376 0.215238 58 1 0 7.385550 1.361297 -0.609006 59 8 0 5.777958 0.775029 -2.116339 60 1 0 5.517122 1.576756 -1.634396 61 8 0 4.398674 -2.311929 -0.705952 62 1 0 4.301570 -2.271544 0.260976 63 6 0 3.041705 1.285595 1.675636 64 8 0 3.213232 1.173225 2.978957 65 8 0 2.020213 1.821485 1.265188 66 6 0 4.332835 0.546730 3.657280 67 1 0 4.430559 -0.493087 3.350380 68 1 0 5.254755 1.090681 3.454686 69 1 0 4.073080 0.612143 4.713467 70 19 0 -0.623127 1.537782 0.763163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1490138 0.0524475 0.0482749 Leave Link 202 at Wed Oct 22 23:36:14 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 5883.2063905439 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 Wed Oct 22 23:36:14 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= 9.86D-04 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 Wed Oct 22 23:36:15 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:36:15 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_input0081-185347/Gau-62841.chk" B after Tr= -0.015769 -0.011450 -0.015023 Rot= 0.999999 -0.000797 0.001230 0.000243 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= -2771.79935502066 Leave Link 401 at Wed Oct 22 23:36:27 2014, MaxMem= 1048576000 cpu: 91.7 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.95504480152 DIIS: error= 1.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.95504480152 IErMin= 1 ErrMin= 1.85D-03 ErrMax= 1.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-03 BMatP= 9.51D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.85D-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=2.57D-04 MaxDP=1.14D-02 OVMax= 2.14D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.56D-04 CP: 1.00D+00 E= -2771.97315168446 Delta-E= -0.018106882946 Rises=F Damp=F DIIS: error= 2.89D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.97315168446 IErMin= 2 ErrMin= 2.89D-04 ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-04 BMatP= 9.51D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03 Coeff-Com: -0.475D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.473D-01 0.105D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.95D-05 MaxDP=3.61D-03 DE=-1.81D-02 OVMax= 7.23D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.77D-05 CP: 1.00D+00 1.06D+00 E= -2771.97307560462 Delta-E= 0.000076079847 Rises=F Damp=F DIIS: error= 4.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.97315168446 IErMin= 2 ErrMin= 2.89D-04 ErrMax= 4.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-04 BMatP= 2.39D-04 IDIUse=3 WtCom= 3.29D-01 WtEn= 6.71D-01 Coeff-Com: -0.484D-01 0.648D+00 0.400D+00 Coeff-En: 0.000D+00 0.567D+00 0.433D+00 Coeff: -0.159D-01 0.594D+00 0.422D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=3.80D-05 MaxDP=2.74D-03 DE= 7.61D-05 OVMax= 5.29D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.62D-05 CP: 1.00D+00 1.08D+00 4.12D-01 E= -2771.97343768078 Delta-E= -0.000362076167 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.97343768078 IErMin= 4 ErrMin= 1.40D-04 ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-05 BMatP= 2.39D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: -0.193D-01 0.207D+00 0.254D+00 0.559D+00 Coeff-En: 0.000D+00 0.000D+00 0.548D-01 0.945D+00 Coeff: -0.192D-01 0.207D+00 0.253D+00 0.559D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=9.34D-06 MaxDP=8.98D-04 DE=-3.62D-04 OVMax= 1.72D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.85D-06 CP: 1.00D+00 1.08D+00 4.91D-01 6.57D-01 E= -2771.97346773338 Delta-E= -0.000030052601 Rises=F Damp=F DIIS: error= 3.62D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.97346773338 IErMin= 5 ErrMin= 3.62D-05 ErrMax= 3.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-06 BMatP= 4.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.707D-02 0.652D-01 0.117D+00 0.345D+00 0.479D+00 Coeff: -0.707D-02 0.652D-01 0.117D+00 0.345D+00 0.479D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.07D-06 MaxDP=2.26D-04 DE=-3.01D-05 OVMax= 3.90D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.91D-06 CP: 1.00D+00 1.08D+00 4.99D-01 7.20D-01 6.35D-01 E= -2771.97347068465 Delta-E= -0.000002951268 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.97347068465 IErMin= 6 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-07 BMatP= 3.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-03 0.928D-03 0.214D-01 0.923D-01 0.248D+00 0.638D+00 Coeff: -0.654D-03 0.928D-03 0.214D-01 0.923D-01 0.248D+00 0.638D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=8.78D-07 MaxDP=7.43D-05 DE=-2.95D-06 OVMax= 1.17D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.85D-07 CP: 1.00D+00 1.08D+00 5.02D-01 7.35D-01 6.83D-01 CP: 7.38D-01 E= -2771.97347085655 Delta-E= -0.000000171900 Rises=F Damp=F DIIS: error= 3.82D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.97347085655 IErMin= 7 ErrMin= 3.82D-06 ErrMax= 3.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-08 BMatP= 2.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-03-0.580D-02 0.217D-02 0.247D-01 0.109D+00 0.389D+00 Coeff-Com: 0.481D+00 Coeff: 0.257D-03-0.580D-02 0.217D-02 0.247D-01 0.109D+00 0.389D+00 Coeff: 0.481D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.89D-07 MaxDP=3.62D-05 DE=-1.72D-07 OVMax= 7.62D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.42D-07 CP: 1.00D+00 1.08D+00 5.03D-01 7.34D-01 6.94D-01 CP: 7.68D-01 5.07D-01 E= -2771.97347089539 Delta-E= -0.000000038835 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.97347089539 IErMin= 8 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-09 BMatP= 4.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-03-0.377D-02-0.158D-02 0.269D-02 0.342D-01 0.153D+00 Coeff-Com: 0.298D+00 0.517D+00 Coeff: 0.240D-03-0.377D-02-0.158D-02 0.269D-02 0.342D-01 0.153D+00 Coeff: 0.298D+00 0.517D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=1.53D-05 DE=-3.88D-08 OVMax= 3.10D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.19D-08 CP: 1.00D+00 1.08D+00 5.02D-01 7.36D-01 6.98D-01 CP: 7.79D-01 5.97D-01 6.86D-01 E= -2771.97347090057 Delta-E= -0.000000005188 Rises=F Damp=F DIIS: error= 4.32D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.97347090057 IErMin= 9 ErrMin= 4.32D-07 ErrMax= 4.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-10 BMatP= 5.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.937D-04-0.122D-02-0.120D-02-0.227D-02 0.306D-02 0.281D-01 Coeff-Com: 0.951D-01 0.289D+00 0.589D+00 Coeff: 0.937D-04-0.122D-02-0.120D-02-0.227D-02 0.306D-02 0.281D-01 Coeff: 0.951D-01 0.289D+00 0.589D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.28D-08 MaxDP=3.01D-06 DE=-5.19D-09 OVMax= 6.13D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.83D-08 CP: 1.00D+00 1.08D+00 5.02D-01 7.36D-01 6.98D-01 CP: 7.83D-01 6.14D-01 7.59D-01 7.67D-01 E= -2771.97347090091 Delta-E= -0.000000000338 Rises=F Damp=F DIIS: error= 9.97D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.97347090091 IErMin=10 ErrMin= 9.97D-08 ErrMax= 9.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-11 BMatP= 5.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-04-0.756D-04-0.341D-03-0.137D-02-0.272D-02-0.556D-02 Coeff-Com: 0.599D-02 0.700D-01 0.263D+00 0.671D+00 Coeff: 0.130D-04-0.756D-04-0.341D-03-0.137D-02-0.272D-02-0.556D-02 Coeff: 0.599D-02 0.700D-01 0.263D+00 0.671D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=1.10D-06 DE=-3.38D-10 OVMax= 2.32D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.76D-09 CP: 1.00D+00 1.08D+00 5.02D-01 7.36D-01 6.98D-01 CP: 7.83D-01 6.17D-01 7.78D-01 8.21D-01 8.25D-01 E= -2771.97347090105 Delta-E= -0.000000000135 Rises=F Damp=F DIIS: error= 6.96D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.97347090105 IErMin=11 ErrMin= 6.96D-08 ErrMax= 6.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 4.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-05 0.930D-04-0.766D-04-0.584D-03-0.199D-02-0.641D-02 Coeff-Com: -0.738D-02 0.985D-02 0.938D-01 0.420D+00 0.493D+00 Coeff: -0.236D-05 0.930D-04-0.766D-04-0.584D-03-0.199D-02-0.641D-02 Coeff: -0.738D-02 0.985D-02 0.938D-01 0.420D+00 0.493D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.78D-09 MaxDP=4.44D-07 DE=-1.35D-10 OVMax= 8.69D-07 SCF Done: E(RB3LYP) = -2771.97347090 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0072 KE= 2.752223985573D+03 PE=-1.824627276227D+04 EE= 6.838868915254D+03 Leave Link 502 at Wed Oct 22 23:39:26 2014, MaxMem= 1048576000 cpu: 1425.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 23:39:26 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 Wed Oct 22 23:39:26 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 Wed Oct 22 23:40:17 2014, MaxMem= 1048576000 cpu: 401.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.24720820D-01 1.64000335D-01 1.17614179D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003138848 -0.000166786 -0.001423875 2 6 -0.002016120 -0.001492780 -0.000050614 3 6 0.001347200 0.000660112 0.000804040 4 6 0.000075055 0.000012396 0.000963132 5 6 0.001033143 -0.000079161 0.000677388 6 1 0.000608695 -0.000537533 -0.000465904 7 1 -0.000593711 -0.000003606 -0.000369345 8 1 -0.000836816 0.000630013 0.000614617 9 1 -0.001244453 -0.000109678 0.000213284 10 8 0.002043799 0.002631989 -0.000840810 11 8 -0.000508106 -0.000630100 0.000309338 12 8 0.000085370 0.001213110 0.000032284 13 1 0.000785348 -0.001478047 -0.000185544 14 8 0.000529777 0.000028317 -0.000075799 15 1 -0.000634454 0.000212798 -0.000497121 16 6 0.005394794 -0.002372933 0.005427041 17 8 -0.003539300 0.002059181 -0.002102768 18 8 -0.002226423 0.000702576 -0.001655780 19 6 0.001628571 -0.000724885 0.000115725 20 1 0.000358397 0.000102724 0.000434167 21 1 -0.000485035 0.000022313 -0.001343135 22 1 -0.000146565 -0.000474913 -0.000299770 23 6 -0.000022393 0.000738578 0.000902703 24 6 0.000366272 -0.000400952 0.000951973 25 6 -0.001108936 -0.000674766 0.000017551 26 6 0.001270270 0.000371644 -0.000061176 27 6 0.000282845 0.000442404 0.000652289 28 1 0.000401499 -0.000259872 -0.000301939 29 1 0.000101404 -0.000173539 0.000516379 30 1 -0.000080986 -0.001000008 -0.000016213 31 1 -0.001460151 -0.000218614 -0.001266681 32 1 0.000271467 0.000606085 0.000968539 33 8 0.002500370 -0.000228230 -0.000164915 34 8 0.000360404 0.000116544 -0.002319887 35 8 0.000898387 0.000185086 0.000025451 36 1 -0.000028286 0.000271947 -0.000877983 37 8 0.001423816 -0.001963204 -0.000312573 38 1 -0.000040765 0.000293355 -0.000047715 39 6 0.001123600 0.000847425 0.000299621 40 8 -0.000587952 0.000150275 -0.001781759 41 8 -0.000926631 -0.000044593 0.000627402 42 6 -0.000081287 -0.000158043 -0.000005843 43 1 -0.000000363 0.000092812 -0.000065210 44 1 0.000013666 0.000048205 0.000057427 45 1 0.000155008 -0.000081282 0.000003899 46 6 -0.001823595 -0.000767954 0.001306596 47 6 -0.000332246 -0.000384925 -0.000445924 48 6 -0.000374110 0.000417667 0.000568088 49 6 -0.000171529 -0.000005445 -0.000200541 50 6 -0.000183173 0.000269417 0.001974588 51 1 0.000433354 0.000371379 -0.000581927 52 1 0.000550598 -0.000211212 -0.000481544 53 1 -0.000357717 -0.000292758 -0.000246234 54 1 -0.000855457 0.000940614 -0.000949660 55 1 0.000300267 -0.000246144 0.000173559 56 8 0.000401646 -0.000074300 -0.001616023 57 8 0.000617886 0.000500364 0.000180202 58 1 -0.000164308 -0.000015635 0.000405554 59 8 -0.000234511 -0.000031844 -0.000317401 60 1 0.000189996 -0.000545662 -0.000227028 61 8 -0.001460224 0.000505028 0.000871924 62 1 0.000282979 -0.000173115 -0.000269071 63 6 -0.002720206 -0.001216599 -0.002479270 64 8 0.000573991 -0.000631069 0.002680029 65 8 -0.000138438 0.000273686 -0.000840808 66 6 -0.000026273 0.000568678 0.000238529 67 1 0.000249564 -0.000104526 0.000533566 68 1 0.000172080 -0.000304315 0.000125299 69 1 -0.000195068 0.000404239 0.000070582 70 19 0.001912918 0.001588065 0.001445023 ------------------------------------------------------------------- Cartesian Forces: Max 0.005427041 RMS 0.001071283 Leave Link 716 at Wed Oct 22 23:40:17 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 0.005253511 RMS 0.001192968 Search for a local minimum. Step number 24 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11930D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 21 23 24 DE= -6.13D-04 DEPred=-1.26D-03 R= 4.85D-01 Trust test= 4.85D-01 RLast= 4.33D-01 DXMaxT set to 6.00D-01 ITU= 0 0 -1 1 0 1 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00179 0.00309 0.00407 0.00436 0.00450 Eigenvalues --- 0.00555 0.00622 0.00681 0.00894 0.01135 Eigenvalues --- 0.01361 0.01394 0.01453 0.01480 0.01533 Eigenvalues --- 0.01577 0.01579 0.01585 0.01635 0.01651 Eigenvalues --- 0.01671 0.01732 0.01774 0.01805 0.01912 Eigenvalues --- 0.02150 0.02179 0.02224 0.02461 0.02612 Eigenvalues --- 0.02910 0.03055 0.03293 0.03381 0.03648 Eigenvalues --- 0.03850 0.03951 0.04241 0.04459 0.04504 Eigenvalues --- 0.04545 0.04653 0.04696 0.04715 0.04811 Eigenvalues --- 0.04898 0.04921 0.05101 0.05110 0.05239 Eigenvalues --- 0.05499 0.05650 0.05799 0.06021 0.06041 Eigenvalues --- 0.06254 0.06382 0.06519 0.06684 0.06733 Eigenvalues --- 0.06857 0.07062 0.07137 0.07292 0.07425 Eigenvalues --- 0.07500 0.07630 0.08061 0.08316 0.08917 Eigenvalues --- 0.09543 0.09661 0.10130 0.10315 0.10358 Eigenvalues --- 0.10591 0.10784 0.10853 0.10924 0.11050 Eigenvalues --- 0.11367 0.11791 0.12591 0.12894 0.13475 Eigenvalues --- 0.14075 0.15442 0.15616 0.15733 0.15881 Eigenvalues --- 0.15937 0.15976 0.15980 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16007 Eigenvalues --- 0.16020 0.16036 0.16127 0.16474 0.16991 Eigenvalues --- 0.17220 0.17429 0.18216 0.18353 0.18830 Eigenvalues --- 0.19246 0.20277 0.20302 0.20441 0.20720 Eigenvalues --- 0.21765 0.22281 0.23130 0.23740 0.24160 Eigenvalues --- 0.24587 0.24760 0.24862 0.24912 0.25020 Eigenvalues --- 0.25253 0.25270 0.25559 0.25911 0.25932 Eigenvalues --- 0.26101 0.26525 0.26757 0.27055 0.27501 Eigenvalues --- 0.28142 0.28786 0.29238 0.30095 0.30465 Eigenvalues --- 0.30881 0.31164 0.31415 0.31501 0.31553 Eigenvalues --- 0.31593 0.31735 0.31757 0.31844 0.31920 Eigenvalues --- 0.31957 0.31995 0.32087 0.32456 0.33641 Eigenvalues --- 0.34001 0.34053 0.34057 0.34118 0.34215 Eigenvalues --- 0.34219 0.34335 0.34392 0.34401 0.35167 Eigenvalues --- 0.36401 0.39118 0.39478 0.40361 0.40819 Eigenvalues --- 0.41750 0.42098 0.42386 0.42677 0.43122 Eigenvalues --- 0.43751 0.44016 0.44082 0.44458 0.44651 Eigenvalues --- 0.44955 0.45210 0.45450 0.45776 0.46985 Eigenvalues --- 0.49138 0.50007 0.51990 0.52945 0.55003 Eigenvalues --- 0.56103 0.57264 0.57401 0.57561 0.57718 Eigenvalues --- 0.57926 0.58122 0.61718 0.74711 0.95617 Eigenvalues --- 0.96951 0.98331 1.68642 2.80075 RFO step: Lambda=-2.68221984D-03 EMin= 1.78685807D-03 Quartic linear search produced a step of -0.29736. Iteration 1 RMS(Cart)= 0.07718153 RMS(Int)= 0.00126024 Iteration 2 RMS(Cart)= 0.00425229 RMS(Int)= 0.00006711 Iteration 3 RMS(Cart)= 0.00000702 RMS(Int)= 0.00006706 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006706 ITry= 1 IFail=0 DXMaxC= 3.43D-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 2.53262 -0.00107 -0.00033 0.00062 0.00032 2.53294 R2 2.60153 0.00165 0.00015 -0.00031 -0.00017 2.60135 R3 2.84031 -0.00028 -0.00053 0.00117 0.00064 2.84096 R4 2.92384 -0.00165 0.00220 -0.01331 -0.01114 2.91270 R5 2.05679 -0.00004 -0.00020 0.00258 0.00238 2.05917 R6 2.72152 0.00198 -0.00057 0.00390 0.00330 2.72482 R7 2.68763 0.00054 0.00178 -0.00588 -0.00410 2.68353 R8 2.91540 0.00043 0.00039 0.00083 0.00122 2.91662 R9 2.06768 0.00063 0.00027 0.00128 0.00155 2.06923 R10 2.67348 0.00004 0.00005 -0.00070 -0.00065 2.67284 R11 2.85034 -0.00049 -0.00009 -0.00001 -0.00006 2.85028 R12 2.06070 0.00068 0.00040 0.00084 0.00124 2.06194 R13 2.69811 -0.00056 0.00000 -0.00169 -0.00169 2.69642 R14 2.04422 0.00099 0.00066 -0.00080 -0.00014 2.04408 R15 2.72057 0.00087 0.00046 -0.00227 -0.00181 2.71876 R16 1.84177 -0.00078 -0.00032 0.00026 -0.00006 1.84171 R17 1.83500 -0.00069 -0.00011 -0.00110 -0.00120 1.83379 R18 2.51072 0.00021 -0.00010 0.00382 0.00372 2.51444 R19 2.30986 -0.00123 0.00023 -0.00121 -0.00097 2.30889 R20 2.73312 -0.00121 -0.00030 -0.00207 -0.00238 2.73074 R21 2.05808 0.00019 0.00006 0.00046 0.00052 2.05860 R22 2.05707 0.00113 0.00016 0.00112 0.00128 2.05836 R23 2.06534 0.00011 0.00023 -0.00001 0.00021 2.06555 R24 2.88089 0.00152 0.00039 0.00346 0.00385 2.88474 R25 2.06998 0.00055 0.00030 0.00071 0.00102 2.07100 R26 2.72626 -0.00108 0.00019 -0.00054 -0.00036 2.72590 R27 2.89424 0.00120 0.00079 0.00279 0.00359 2.89782 R28 2.89512 -0.00034 0.00038 0.00188 0.00228 2.89740 R29 2.07417 0.00071 0.00040 0.00170 0.00210 2.07627 R30 2.68919 -0.00107 -0.00008 -0.00155 -0.00162 2.68757 R31 2.68282 -0.00525 -0.00074 0.00138 0.00064 2.68346 R32 2.94447 -0.00068 -0.00035 -0.00331 -0.00366 2.94081 R33 2.07854 0.00052 0.00041 0.00019 0.00060 2.07914 R34 2.66703 0.00111 0.00078 -0.00347 -0.00269 2.66434 R35 2.91820 0.00333 0.00156 -0.00236 -0.00081 2.91739 R36 2.07440 0.00060 0.00045 0.00048 0.00092 2.07532 R37 2.68094 -0.00030 -0.00008 -0.00060 -0.00068 2.68027 R38 2.05883 0.00194 0.00116 0.00176 0.00292 2.06175 R39 2.71453 -0.00389 -0.00129 0.00235 0.00106 2.71559 R40 1.85905 -0.00030 0.00008 -0.00030 -0.00022 1.85882 R41 1.83411 -0.00030 -0.00014 -0.00062 -0.00076 1.83335 R42 2.52109 0.00037 0.00099 -0.00310 -0.00211 2.51897 R43 2.29706 0.00089 0.00000 0.00080 0.00080 2.29786 R44 6.56497 0.00194 -0.01311 0.11543 0.10232 6.66730 R45 2.73998 -0.00010 -0.00043 0.00029 -0.00014 2.73984 R46 2.06281 0.00003 0.00006 -0.00007 -0.00002 2.06279 R47 2.06473 0.00006 0.00010 -0.00014 -0.00004 2.06469 R48 2.05693 0.00010 0.00007 0.00023 0.00030 2.05723 R49 2.92179 -0.00347 -0.00021 -0.00930 -0.00952 2.91227 R50 2.07385 0.00070 0.00014 0.00239 0.00253 2.07638 R51 2.68206 0.00011 0.00010 -0.00035 -0.00025 2.68181 R52 2.90712 0.00126 -0.00018 -0.00181 -0.00199 2.90514 R53 2.95625 0.00099 -0.00025 0.00251 0.00226 2.95851 R54 2.06788 0.00042 0.00043 -0.00013 0.00030 2.06818 R55 2.68618 0.00046 0.00038 -0.00040 -0.00003 2.68616 R56 2.65656 0.00064 0.00003 0.00137 0.00141 2.65796 R57 2.91525 0.00049 0.00012 -0.00025 -0.00013 2.91512 R58 2.06410 0.00067 0.00042 0.00075 0.00118 2.06528 R59 2.69058 -0.00012 -0.00008 -0.00031 -0.00039 2.69018 R60 2.95420 -0.00128 -0.00091 0.00536 0.00445 2.95864 R61 2.06354 0.00037 0.00034 -0.00030 0.00004 2.06358 R62 2.70331 -0.00016 0.00014 -0.00037 -0.00023 2.70308 R63 2.05141 0.00158 0.00105 -0.00022 0.00083 2.05224 R64 1.83994 -0.00043 -0.00012 -0.00059 -0.00071 1.83923 R65 1.83515 -0.00062 -0.00019 -0.00059 -0.00077 1.83437 R66 1.83801 -0.00030 -0.00016 -0.00031 -0.00047 1.83753 R67 2.49322 0.00372 0.00130 0.00220 0.00350 2.49672 R68 2.31373 0.00051 0.00002 -0.00023 -0.00021 2.31352 R69 2.74247 0.00037 -0.00021 0.00060 0.00039 2.74285 R70 2.05707 -0.00002 0.00029 -0.00063 -0.00034 2.05674 R71 2.05873 -0.00003 -0.00002 0.00027 0.00025 2.05898 R72 2.05909 0.00014 0.00010 0.00015 0.00025 2.05934 A1 2.13366 0.00072 -0.00023 0.00186 0.00147 2.13513 A2 2.20962 -0.00251 -0.00179 0.00513 0.00341 2.21303 A3 1.93635 0.00181 0.00221 -0.00761 -0.00532 1.93103 A4 1.92720 -0.00035 0.00103 -0.00387 -0.00280 1.92439 A5 1.99575 0.00057 -0.00025 0.00303 0.00254 1.99829 A6 1.99934 -0.00306 -0.00333 0.00466 0.00133 2.00067 A7 1.83874 0.00029 -0.00050 0.00800 0.00759 1.84632 A8 1.90776 0.00190 0.00161 0.00691 0.00850 1.91627 A9 1.78365 0.00106 0.00172 -0.01876 -0.01693 1.76672 A10 1.92689 0.00029 0.00108 -0.00233 -0.00138 1.92552 A11 1.87001 0.00010 0.00059 -0.00172 -0.00108 1.86893 A12 1.99867 -0.00108 -0.00148 0.00182 0.00037 1.99904 A13 1.87860 -0.00016 -0.00067 0.00562 0.00499 1.88360 A14 1.91007 0.00102 0.00233 -0.00659 -0.00422 1.90585 A15 1.87484 -0.00018 -0.00200 0.00391 0.00189 1.87674 A16 1.89605 0.00013 -0.00010 0.00185 0.00169 1.89774 A17 1.86357 0.00030 0.00055 0.00079 0.00137 1.86493 A18 1.96245 -0.00027 -0.00055 0.00085 0.00031 1.96276 A19 1.93160 -0.00013 0.00094 -0.00403 -0.00305 1.92855 A20 1.96041 0.00006 -0.00070 0.00217 0.00147 1.96189 A21 1.84724 -0.00009 -0.00004 -0.00196 -0.00201 1.84523 A22 2.06219 0.00030 -0.00186 0.00890 0.00695 2.06914 A23 2.11435 -0.00048 0.00054 -0.00211 -0.00153 2.11282 A24 2.10582 0.00018 0.00135 -0.00682 -0.00541 2.10041 A25 2.10546 -0.00146 -0.00228 0.00630 0.00367 2.10913 A26 2.11674 -0.00114 -0.00071 0.01738 0.01667 2.13341 A27 1.95835 -0.00044 -0.00098 0.00000 -0.00097 1.95738 A28 1.89862 -0.00030 -0.00072 0.00175 0.00103 1.89965 A29 2.12810 -0.00413 -0.00231 0.00320 0.00035 2.12845 A30 2.08264 0.00255 0.00027 0.00361 0.00333 2.08598 A31 2.07225 0.00164 0.00167 -0.00585 -0.00471 2.06753 A32 2.17925 -0.00487 -0.00242 -0.00131 -0.00373 2.17552 A33 1.82223 0.00007 0.00033 -0.00120 -0.00087 1.82136 A34 1.95901 -0.00138 -0.00039 -0.00180 -0.00220 1.95682 A35 1.92670 0.00039 -0.00117 0.00699 0.00581 1.93251 A36 1.90981 0.00056 0.00142 -0.00388 -0.00247 1.90734 A37 1.91759 0.00015 0.00013 -0.00067 -0.00054 1.91705 A38 1.92579 0.00022 -0.00025 0.00037 0.00012 1.92591 A39 1.91966 -0.00169 0.00015 -0.00378 -0.00364 1.91601 A40 1.89730 0.00063 0.00141 0.00119 0.00261 1.89990 A41 1.99579 0.00077 -0.00046 -0.00248 -0.00300 1.99279 A42 1.91533 0.00082 -0.00105 -0.00123 -0.00227 1.91306 A43 1.90171 0.00059 -0.00052 -0.00459 -0.00513 1.89659 A44 1.83140 -0.00104 0.00043 0.01156 0.01201 1.84341 A45 1.87781 0.00077 0.00197 0.00257 0.00456 1.88237 A46 1.96755 0.00018 0.00039 0.00099 0.00139 1.96894 A47 1.96096 0.00226 0.00207 -0.01622 -0.01415 1.94681 A48 1.89848 0.00094 0.00119 -0.00361 -0.00242 1.89606 A49 1.83384 -0.00071 -0.00175 0.00640 0.00467 1.83852 A50 1.91886 -0.00340 -0.00388 0.01030 0.00640 1.92526 A51 1.92306 0.00028 0.00028 0.00426 0.00453 1.92758 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0.00060 -0.00364 -0.00303 2.99324 D159 -1.29061 0.00052 0.00085 -0.00674 -0.00588 -1.29649 D160 2.97675 -0.00039 -0.00112 -0.00116 -0.00227 2.97448 D161 -1.20872 -0.00002 0.00062 -0.00312 -0.00250 -1.21122 D162 0.78759 0.00056 0.00087 -0.00622 -0.00535 0.78224 D163 -1.30232 -0.00075 -0.00144 -0.00363 -0.00507 -1.30740 D164 0.79539 -0.00038 0.00030 -0.00560 -0.00530 0.79009 D165 2.79170 0.00020 0.00055 -0.00870 -0.00815 2.78354 D166 -0.66691 0.00025 -0.00159 0.00621 0.00462 -0.66228 D167 1.52855 -0.00017 -0.00131 0.00441 0.00310 1.53165 D168 -2.73751 -0.00001 -0.00133 0.00475 0.00342 -2.73409 D169 -2.43174 0.00052 0.00202 0.00251 0.00453 -2.42721 D170 -0.40198 -0.00058 -0.00011 0.00378 0.00367 -0.39831 D171 1.72080 -0.00006 0.00173 0.00109 0.00281 1.72361 D172 1.77734 0.00032 0.00047 0.00127 0.00175 1.77909 D173 -2.47609 -0.00077 -0.00166 0.00255 0.00089 -2.47520 D174 -0.35331 -0.00025 0.00018 -0.00015 0.00003 -0.35328 D175 -0.25812 0.00086 0.00159 0.00227 0.00386 -0.25426 D176 1.77164 -0.00023 -0.00055 0.00354 0.00300 1.77464 D177 -2.38877 0.00028 0.00129 0.00085 0.00214 -2.38662 D178 1.56173 -0.00056 -0.01269 0.04969 0.03698 1.59871 D179 -0.63650 -0.00001 -0.01235 0.04828 0.03593 -0.60057 D180 -2.71037 0.00015 -0.01201 0.04983 0.03782 -2.67255 D181 -0.03271 0.00003 -0.00434 0.00193 -0.00248 -0.03518 D182 3.11485 0.00067 -0.00720 0.05891 0.05177 -3.11656 D183 -1.01642 -0.00067 0.00772 -0.04390 -0.03619 -1.05261 D184 1.12119 -0.00010 0.00814 -0.04215 -0.03400 1.08718 D185 -3.08908 -0.00050 0.00786 -0.04394 -0.03608 -3.12516 Item Value Threshold Converged? Maximum Force 0.005254 0.000450 NO RMS Force 0.001193 0.000300 NO Maximum Displacement 0.342919 0.001800 NO RMS Displacement 0.076170 0.001200 NO Predicted change in Energy=-1.944249D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:40:17 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 -4.317159 0.591544 1.245534 2 6 0 -2.985447 -1.317530 0.476501 3 6 0 -4.156326 -1.599989 -0.485249 4 6 0 -5.501939 -1.281396 0.200274 5 6 0 -5.460227 0.136131 0.713937 6 1 0 -4.137512 -2.671737 -0.708860 7 1 0 -6.277519 -1.389794 -0.559525 8 1 0 -6.324819 0.778661 0.615609 9 1 0 -2.815287 -2.175697 1.126090 10 8 0 -3.192380 -0.194269 1.356604 11 8 0 -1.771388 -0.948987 -0.161318 12 8 0 -4.085783 -0.906709 -1.716072 13 1 0 -3.474250 -0.148894 -1.676423 14 8 0 -5.828570 -2.221171 1.223080 15 1 0 -5.350580 -1.981732 2.032941 16 6 0 -4.022725 2.001957 1.674676 17 8 0 -4.933593 2.757647 2.282708 18 8 0 -2.936670 2.496601 1.412689 19 6 0 -6.076875 2.246224 3.003482 20 1 0 -6.410299 3.086013 3.611999 21 1 0 -6.881956 1.944619 2.334669 22 1 0 -5.786383 1.412977 3.648505 23 6 0 -0.241988 -0.695694 -1.909963 24 6 0 1.126774 -1.245164 0.025554 25 6 0 0.982301 -2.665746 -0.532922 26 6 0 -0.497900 -2.949421 -0.920637 27 6 0 -1.256813 -1.660031 -1.301275 28 1 0 0.327550 -1.204218 -2.696144 29 1 0 1.263223 -3.359205 0.273745 30 1 0 -0.456323 -3.582259 -1.817217 31 1 0 -2.064682 -1.872627 -2.003061 32 1 0 0.540357 -1.186540 0.952838 33 8 0 0.656215 -0.248722 -0.873523 34 8 0 2.465758 -0.969596 0.409819 35 8 0 1.782204 -2.852029 -1.678911 36 1 0 2.720398 -2.827225 -1.384394 37 8 0 -1.230679 -3.568132 0.124306 38 1 0 -0.965252 -4.499609 0.180179 39 6 0 -0.860544 0.578330 -2.497974 40 8 0 0.076275 1.318241 -3.091057 41 8 0 -2.033329 0.892371 -2.430530 42 6 0 -0.376065 2.542513 -3.722440 43 1 0 -1.130921 2.315282 -4.477495 44 1 0 -0.798605 3.219316 -2.976023 45 1 0 0.512556 2.975098 -4.178908 46 6 0 4.072675 0.755609 0.645462 47 6 0 6.251125 -0.023679 0.172327 48 6 0 5.724754 -0.331288 -1.269666 49 6 0 4.311400 -0.948454 -1.235100 50 6 0 3.307630 -0.109293 -0.375155 51 1 0 4.405474 1.690340 0.173420 52 1 0 6.382771 -1.066426 -1.739789 53 1 0 3.952970 -0.991975 -2.265680 54 1 0 2.701059 0.523856 -1.015923 55 1 0 6.890175 -0.833193 0.538504 56 8 0 5.193602 0.026537 1.120826 57 8 0 6.915511 1.214940 0.224806 58 1 0 7.416132 1.325059 -0.602554 59 8 0 5.764218 0.811680 -2.117402 60 1 0 5.521822 1.598087 -1.602541 61 8 0 4.383853 -2.308231 -0.797128 62 1 0 4.273631 -2.315594 0.168956 63 6 0 3.091405 1.216162 1.735596 64 8 0 3.306532 1.136951 3.036762 65 8 0 2.060204 1.749645 1.347213 66 6 0 4.464507 0.576669 3.708999 67 1 0 4.583647 -0.475389 3.456909 68 1 0 5.365675 1.131685 3.450155 69 1 0 4.233362 0.694311 4.767440 70 19 0 -0.547876 1.559113 0.876691 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1490314 0.0520898 0.0479028 Leave Link 202 at Wed Oct 22 23:40:17 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 5873.1611511113 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 Wed Oct 22 23:40:17 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= 9.70D-04 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 Wed Oct 22 23:40:19 2014, MaxMem= 1048576000 cpu: 11.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:40:19 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_input0081-185347/Gau-62841.chk" B after Tr= 0.011766 -0.008879 0.024196 Rot= 0.999996 -0.002635 -0.000592 0.000681 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= -2771.80077864642 Leave Link 401 at Wed Oct 22 23:40:30 2014, MaxMem= 1048576000 cpu: 91.4 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.94976790597 DIIS: error= 1.96D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.94976790597 IErMin= 1 ErrMin= 1.96D-03 ErrMax= 1.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-02 BMatP= 1.33D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.96D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.905 Goal= None Shift= 0.000 GapD= 0.905 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.04D-04 MaxDP=2.05D-02 OVMax= 2.32D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.04D-04 CP: 1.00D+00 E= -2771.97436764085 Delta-E= -0.024599734883 Rises=F Damp=F DIIS: error= 3.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.97436764085 IErMin= 2 ErrMin= 3.76D-04 ErrMax= 3.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-04 BMatP= 1.33D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.76D-03 Coeff-Com: -0.395D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.394D-01 0.104D+01 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=6.90D-05 MaxDP=5.11D-03 DE=-2.46D-02 OVMax= 7.90D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.73D-05 CP: 1.00D+00 1.05D+00 E= -2771.97414527593 Delta-E= 0.000222364919 Rises=F Damp=F DIIS: error= 7.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.97436764085 IErMin= 2 ErrMin= 3.76D-04 ErrMax= 7.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-04 BMatP= 3.79D-04 IDIUse=3 WtCom= 2.62D-01 WtEn= 7.38D-01 Coeff-Com: -0.476D-01 0.664D+00 0.384D+00 Coeff-En: 0.000D+00 0.614D+00 0.386D+00 Coeff: -0.125D-01 0.627D+00 0.385D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=4.37D-05 MaxDP=5.39D-03 DE= 2.22D-04 OVMax= 6.97D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.98D-05 CP: 1.00D+00 1.07D+00 4.29D-01 E= -2771.97479006409 Delta-E= -0.000644788157 Rises=F Damp=F DIIS: error= 2.61D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.97479006409 IErMin= 4 ErrMin= 2.61D-04 ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-05 BMatP= 3.79D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 Coeff-Com: -0.207D-01 0.229D+00 0.231D+00 0.561D+00 Coeff-En: 0.000D+00 0.000D+00 0.158D-01 0.984D+00 Coeff: -0.206D-01 0.228D+00 0.230D+00 0.562D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=1.48D-03 DE=-6.45D-04 OVMax= 2.03D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.10D-06 CP: 1.00D+00 1.08D+00 4.84D-01 6.57D-01 E= -2771.97482689688 Delta-E= -0.000036832789 Rises=F Damp=F DIIS: error= 7.78D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.97482689688 IErMin= 5 ErrMin= 7.78D-05 ErrMax= 7.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-06 BMatP= 5.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-02 0.674D-01 0.100D+00 0.356D+00 0.484D+00 Coeff: -0.734D-02 0.674D-01 0.100D+00 0.356D+00 0.484D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=4.09D-06 MaxDP=4.33D-04 DE=-3.68D-05 OVMax= 4.69D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.37D-06 CP: 1.00D+00 1.08D+00 4.97D-01 7.34D-01 6.51D-01 E= -2771.97483269303 Delta-E= -0.000005796152 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.97483269303 IErMin= 6 ErrMin= 1.41D-05 ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-07 BMatP= 7.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.874D-03 0.250D-02 0.186D-01 0.100D+00 0.230D+00 0.649D+00 Coeff: -0.874D-03 0.250D-02 0.186D-01 0.100D+00 0.230D+00 0.649D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=8.13D-05 DE=-5.80D-06 OVMax= 1.21D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.77D-07 CP: 1.00D+00 1.08D+00 5.00D-01 7.52D-01 6.94D-01 CP: 7.26D-01 E= -2771.97483296378 Delta-E= -0.000000270751 Rises=F Damp=F DIIS: error= 3.66D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.97483296378 IErMin= 7 ErrMin= 3.66D-06 ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-08 BMatP= 3.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-03-0.660D-02-0.122D-02 0.147D-01 0.726D-01 0.357D+00 Coeff-Com: 0.564D+00 Coeff: 0.335D-03-0.660D-02-0.122D-02 0.147D-01 0.726D-01 0.357D+00 Coeff: 0.564D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=4.54D-07 MaxDP=3.41D-05 DE=-2.71D-07 OVMax= 7.74D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.15D-07 CP: 1.00D+00 1.08D+00 5.00D-01 7.53D-01 7.05D-01 CP: 7.91D-01 6.56D-01 E= -2771.97483301190 Delta-E= -0.000000048123 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.97483301190 IErMin= 8 ErrMin= 2.12D-06 ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 6.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-03-0.447D-02-0.274D-02-0.134D-02 0.215D-01 0.156D+00 Coeff-Com: 0.355D+00 0.476D+00 Coeff: 0.300D-03-0.447D-02-0.274D-02-0.134D-02 0.215D-01 0.156D+00 Coeff: 0.355D+00 0.476D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=1.93D-05 DE=-4.81D-08 OVMax= 3.42D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 1.08D+00 5.00D-01 7.53D-01 7.10D-01 CP: 8.04D-01 7.26D-01 6.62D-01 E= -2771.97483302051 Delta-E= -0.000000008609 Rises=F Damp=F DIIS: error= 7.17D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.97483302051 IErMin= 9 ErrMin= 7.17D-07 ErrMax= 7.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 1.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-03-0.132D-02-0.134D-02-0.355D-02-0.120D-02 0.241D-01 Coeff-Com: 0.101D+00 0.272D+00 0.610D+00 Coeff: 0.108D-03-0.132D-02-0.134D-02-0.355D-02-0.120D-02 0.241D-01 Coeff: 0.101D+00 0.272D+00 0.610D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=5.98D-08 MaxDP=5.07D-06 DE=-8.61D-09 OVMax= 8.00D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.37D-08 CP: 1.00D+00 1.08D+00 5.00D-01 7.54D-01 7.10D-01 CP: 8.09D-01 7.45D-01 7.30D-01 7.81D-01 E= -2771.97483302166 Delta-E= -0.000000001146 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.97483302166 IErMin=10 ErrMin= 2.20D-07 ErrMax= 2.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-04-0.187D-04-0.277D-03-0.154D-02-0.346D-02-0.887D-02 Coeff-Com: 0.311D-02 0.748D-01 0.313D+00 0.624D+00 Coeff: 0.122D-04-0.187D-04-0.277D-03-0.154D-02-0.346D-02-0.887D-02 Coeff: 0.311D-02 0.748D-01 0.313D+00 0.624D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=1.61D-06 DE=-1.15D-09 OVMax= 3.27D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 1.08D+00 5.00D-01 7.54D-01 7.10D-01 CP: 8.09D-01 7.50D-01 7.55D-01 8.40D-01 7.30D-01 E= -2771.97483302181 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 6.40D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.97483302181 IErMin=11 ErrMin= 6.40D-08 ErrMax= 6.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-11 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-05 0.143D-03-0.195D-04-0.553D-03-0.199D-02-0.820D-02 Coeff-Com: -0.951D-02 0.149D-01 0.120D+00 0.374D+00 0.512D+00 Coeff: -0.490D-05 0.143D-03-0.195D-04-0.553D-03-0.199D-02-0.820D-02 Coeff: -0.951D-02 0.149D-01 0.120D+00 0.374D+00 0.512D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=8.28D-09 MaxDP=7.79D-07 DE=-1.56D-10 OVMax= 1.62D-06 SCF Done: E(RB3LYP) = -2771.97483302 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0072 KE= 2.752216665001D+03 PE=-1.822632665818D+04 EE= 6.828974009047D+03 Leave Link 502 at Wed Oct 22 23:43:29 2014, MaxMem= 1048576000 cpu: 1420.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 23:43:29 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 Wed Oct 22 23:43:29 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Oct 22 23:44:19 2014, MaxMem= 1048576000 cpu: 399.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.28755112D-01 3.21236769D-01 1.21801559D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192118 -0.001995582 0.000781306 2 6 -0.000182173 0.001232176 -0.000356127 3 6 0.000080372 -0.000229076 -0.000895836 4 6 0.000110583 -0.000025602 0.000119842 5 6 0.000012884 0.000524652 0.000482334 6 1 0.000060423 -0.000631303 0.000363951 7 1 -0.000061651 0.000156352 -0.000450663 8 1 -0.000618733 0.000356873 0.000668442 9 1 -0.000336234 0.000065071 0.000286065 10 8 0.000131102 0.001730644 0.000600515 11 8 0.001398582 -0.000724373 -0.000385895 12 8 -0.001333049 0.000397262 0.000814811 13 1 0.000178852 0.000377588 -0.000063897 14 8 0.000202046 -0.000343095 0.000325109 15 1 -0.000243327 0.000315438 -0.000104140 16 6 0.001550003 0.001172680 -0.002033692 17 8 -0.002408289 -0.000335789 -0.000514517 18 8 0.000636994 -0.000898606 0.000399898 19 6 0.001510939 -0.000444294 0.001435425 20 1 0.000042449 -0.000084987 0.000546906 21 1 -0.000173611 0.000202751 -0.001494784 22 1 -0.000293636 -0.000405061 -0.000540211 23 6 -0.000307323 -0.000937511 -0.000714761 24 6 -0.000494113 -0.002431681 0.001515419 25 6 -0.002423737 -0.000339866 -0.000341918 26 6 0.001042809 0.000090263 0.000442638 27 6 -0.000641365 0.001030040 0.000869884 28 1 0.000236470 0.000136832 0.000072382 29 1 -0.000055449 -0.000204707 0.000493741 30 1 0.000195446 -0.000512818 0.000110401 31 1 -0.000506485 -0.000483251 -0.000502040 32 1 0.001172586 0.000589735 0.000425931 33 8 0.002473553 0.001601940 -0.001032106 34 8 0.001107908 0.000829203 -0.002344204 35 8 -0.000227040 0.000313124 0.000204479 36 1 0.001529628 -0.001255803 -0.002424338 37 8 0.000166314 -0.000774748 0.000004899 38 1 -0.000020941 0.000062783 -0.000090622 39 6 0.002703547 -0.000169427 -0.000091736 40 8 -0.000180536 -0.000305441 -0.000537819 41 8 -0.000754058 0.001086177 0.000686001 42 6 0.000035249 0.000140276 -0.000224193 43 1 -0.000035615 0.000013055 0.000048238 44 1 -0.000068761 -0.000007758 0.000047186 45 1 0.000117457 -0.000166808 0.000086465 46 6 0.000007189 -0.001354582 0.001127563 47 6 -0.000331289 -0.000198677 0.000485779 48 6 -0.000214867 0.000213979 0.000582301 49 6 -0.000064240 0.000760649 -0.000033485 50 6 -0.001248323 -0.001600656 0.000384812 51 1 0.000381434 0.000250183 0.000368802 52 1 0.000125390 -0.000196439 -0.000046262 53 1 -0.000013062 0.000064142 -0.000340888 54 1 -0.001126801 0.000446906 -0.000831990 55 1 0.000164526 -0.000404009 -0.000330756 56 8 -0.000595648 -0.000245259 0.000502103 57 8 -0.000241721 0.000200068 -0.000938969 58 1 0.000149090 0.000222799 0.000103291 59 8 0.000174322 0.000331488 0.000552525 60 1 0.000206681 0.000129541 -0.000269255 61 8 -0.001522245 0.000031029 0.001741424 62 1 0.000785341 0.000601353 0.000386820 63 6 0.001268712 0.004157628 -0.000378737 64 8 -0.000741885 -0.001433006 0.000461620 65 8 -0.001326521 -0.000999247 0.000135513 66 6 0.000115990 0.000350430 -0.000878843 67 1 0.000044257 -0.000467218 -0.000040667 68 1 0.000123789 0.000039622 -0.000393486 69 1 0.000199704 0.000086246 -0.000036700 70 19 -0.001457772 0.000295700 0.000998720 ------------------------------------------------------------------- Cartesian Forces: Max 0.004157628 RMS 0.000852251 Leave Link 716 at Wed Oct 22 23:44:19 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006264365 RMS 0.001066886 Search for a local minimum. Step number 25 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10669D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 DE= -1.36D-03 DEPred=-1.94D-03 R= 7.01D-01 TightC=F SS= 1.41D+00 RLast= 4.98D-01 DXNew= 1.0091D+00 1.4928D+00 Trust test= 7.01D-01 RLast= 4.98D-01 DXMaxT set to 1.01D+00 ITU= 1 0 0 -1 1 0 1 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00310 0.00401 0.00435 0.00449 Eigenvalues --- 0.00616 0.00651 0.00669 0.00876 0.01178 Eigenvalues --- 0.01348 0.01417 0.01448 0.01480 0.01532 Eigenvalues --- 0.01574 0.01579 0.01583 0.01635 0.01651 Eigenvalues --- 0.01672 0.01736 0.01783 0.01842 0.02004 Eigenvalues --- 0.02145 0.02187 0.02238 0.02482 0.02606 Eigenvalues --- 0.02987 0.03052 0.03318 0.03403 0.03679 Eigenvalues --- 0.03825 0.04032 0.04292 0.04437 0.04501 Eigenvalues --- 0.04567 0.04641 0.04678 0.04778 0.04875 Eigenvalues --- 0.04914 0.04947 0.05102 0.05162 0.05344 Eigenvalues --- 0.05492 0.05655 0.05814 0.06011 0.06143 Eigenvalues --- 0.06255 0.06364 0.06541 0.06672 0.06740 Eigenvalues --- 0.06854 0.07068 0.07219 0.07323 0.07429 Eigenvalues --- 0.07466 0.07523 0.08026 0.08259 0.08818 Eigenvalues --- 0.09594 0.09710 0.10103 0.10287 0.10349 Eigenvalues --- 0.10642 0.10787 0.10862 0.10924 0.11014 Eigenvalues --- 0.11411 0.12521 0.12781 0.12987 0.13493 Eigenvalues --- 0.14149 0.15434 0.15616 0.15728 0.15882 Eigenvalues --- 0.15925 0.15961 0.15982 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16028 0.16039 0.16148 0.16545 0.17161 Eigenvalues --- 0.17271 0.17525 0.18296 0.18330 0.18750 Eigenvalues --- 0.19328 0.20161 0.20344 0.20530 0.21064 Eigenvalues --- 0.21807 0.22227 0.23050 0.23763 0.24104 Eigenvalues --- 0.24539 0.24757 0.24898 0.24912 0.25051 Eigenvalues --- 0.25210 0.25275 0.25303 0.25798 0.25944 Eigenvalues --- 0.26223 0.26523 0.26586 0.26780 0.27471 Eigenvalues --- 0.28113 0.28439 0.29267 0.29785 0.30228 Eigenvalues --- 0.30760 0.30998 0.31397 0.31461 0.31502 Eigenvalues --- 0.31593 0.31713 0.31799 0.31843 0.31921 Eigenvalues --- 0.31979 0.32040 0.32081 0.32226 0.33246 Eigenvalues --- 0.33999 0.34030 0.34085 0.34106 0.34204 Eigenvalues --- 0.34218 0.34257 0.34338 0.34392 0.34405 Eigenvalues --- 0.36383 0.39115 0.39562 0.40334 0.40967 Eigenvalues --- 0.41762 0.42138 0.42356 0.42638 0.43066 Eigenvalues --- 0.43716 0.44009 0.44073 0.44464 0.44913 Eigenvalues --- 0.44949 0.45212 0.45452 0.45840 0.47007 Eigenvalues --- 0.49333 0.49956 0.52006 0.52951 0.54937 Eigenvalues --- 0.56189 0.57265 0.57390 0.57558 0.57701 Eigenvalues --- 0.57934 0.58121 0.62706 0.74461 0.95619 Eigenvalues --- 0.96899 0.98337 1.72047 2.76990 RFO step: Lambda=-2.54495107D-03 EMin= 1.77923315D-03 Quartic linear search produced a step of -0.11444. Iteration 1 RMS(Cart)= 0.07264453 RMS(Int)= 0.00137201 Iteration 2 RMS(Cart)= 0.00375700 RMS(Int)= 0.00006639 Iteration 3 RMS(Cart)= 0.00000859 RMS(Int)= 0.00006612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006612 ITry= 1 IFail=0 DXMaxC= 4.29D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53294 -0.00053 -0.00004 0.00031 0.00038 2.53332 R2 2.60135 -0.00115 0.00002 -0.00068 -0.00061 2.60074 R3 2.84096 -0.00118 -0.00007 -0.00250 -0.00258 2.83838 R4 2.91270 0.00096 0.00128 -0.00787 -0.00672 2.90597 R5 2.05917 0.00006 -0.00027 0.00245 0.00217 2.06134 R6 2.72482 0.00027 -0.00038 0.00383 0.00337 2.72820 R7 2.68353 0.00097 0.00047 -0.00135 -0.00088 2.68265 R8 2.91662 0.00005 -0.00014 0.00094 0.00081 2.91743 R9 2.06923 0.00054 -0.00018 0.00342 0.00325 2.07247 R10 2.67284 -0.00033 0.00007 -0.00172 -0.00165 2.67119 R11 2.85028 -0.00025 0.00001 -0.00169 -0.00162 2.84865 R12 2.06194 0.00034 -0.00014 0.00278 0.00263 2.06457 R13 2.69642 0.00018 0.00019 -0.00147 -0.00127 2.69515 R14 2.04408 0.00065 0.00002 0.00192 0.00193 2.04601 R15 2.71876 0.00018 0.00021 0.00057 0.00077 2.71953 R16 1.84171 0.00041 0.00001 -0.00056 -0.00056 1.84115 R17 1.83379 -0.00013 0.00014 -0.00154 -0.00140 1.83240 R18 2.51444 0.00004 -0.00043 0.00113 0.00070 2.51514 R19 2.30889 0.00012 0.00011 -0.00059 -0.00048 2.30841 R20 2.73074 -0.00064 0.00027 -0.00399 -0.00372 2.72703 R21 2.05860 0.00023 -0.00006 0.00088 0.00082 2.05942 R22 2.05836 0.00099 -0.00015 0.00358 0.00343 2.06179 R23 2.06555 -0.00009 -0.00002 -0.00018 -0.00020 2.06535 R24 2.88474 0.00086 -0.00044 0.00652 0.00608 2.89082 R25 2.07100 0.00001 -0.00012 0.00171 0.00159 2.07259 R26 2.72590 -0.00085 0.00004 -0.00101 -0.00096 2.72494 R27 2.89782 0.00020 -0.00041 0.00218 0.00177 2.89959 R28 2.89740 0.00209 -0.00026 0.00468 0.00442 2.90182 R29 2.07627 -0.00023 -0.00024 0.00161 0.00137 2.07764 R30 2.68757 0.00001 0.00019 -0.00236 -0.00217 2.68540 R31 2.68346 -0.00209 -0.00007 -0.00756 -0.00763 2.67583 R32 2.94081 -0.00067 0.00042 -0.00440 -0.00399 2.93682 R33 2.07914 0.00048 -0.00007 0.00254 0.00247 2.08161 R34 2.66434 0.00267 0.00031 0.00307 0.00338 2.66772 R35 2.91739 0.00158 0.00009 0.00831 0.00840 2.92578 R36 2.07532 0.00021 -0.00011 0.00225 0.00214 2.07746 R37 2.68027 0.00017 0.00008 -0.00049 -0.00041 2.67985 R38 2.06175 0.00079 -0.00033 0.00675 0.00641 2.06817 R39 2.71559 -0.00290 -0.00012 -0.00679 -0.00691 2.70868 R40 1.85882 0.00070 0.00003 -0.00056 -0.00054 1.85829 R41 1.83335 -0.00007 0.00009 -0.00101 -0.00093 1.83242 R42 2.51897 0.00000 0.00024 -0.00096 -0.00072 2.51826 R43 2.29786 0.00104 -0.00009 0.00149 0.00140 2.29926 R44 6.66730 0.00091 -0.01171 0.09150 0.07979 6.74709 R45 2.73984 -0.00002 0.00002 -0.00006 -0.00005 2.73979 R46 2.06279 -0.00001 0.00000 -0.00001 -0.00001 2.06278 R47 2.06469 0.00005 0.00000 0.00021 0.00022 2.06491 R48 2.05723 0.00000 -0.00003 0.00024 0.00020 2.05744 R49 2.91227 0.00071 0.00109 -0.00559 -0.00450 2.90777 R50 2.07638 0.00017 -0.00029 0.00345 0.00316 2.07954 R51 2.68181 -0.00044 0.00003 -0.00088 -0.00087 2.68094 R52 2.90514 -0.00008 0.00023 0.00000 0.00022 2.90536 R53 2.95851 -0.00076 -0.00026 -0.00047 -0.00074 2.95777 R54 2.06818 0.00029 -0.00003 0.00163 0.00160 2.06978 R55 2.68616 0.00002 0.00000 -0.00025 -0.00026 2.68589 R56 2.65796 0.00029 -0.00016 0.00094 0.00078 2.65874 R57 2.91512 -0.00003 0.00001 -0.00050 -0.00048 2.91463 R58 2.06528 0.00023 -0.00013 0.00238 0.00225 2.06753 R59 2.69018 0.00020 0.00005 -0.00043 -0.00038 2.68980 R60 2.95864 -0.00226 -0.00051 -0.00579 -0.00627 2.95237 R61 2.06358 0.00032 0.00000 0.00208 0.00208 2.06566 R62 2.70308 0.00002 0.00003 -0.00093 -0.00091 2.70217 R63 2.05224 0.00138 -0.00009 0.00558 0.00549 2.05773 R64 1.83923 0.00001 0.00008 -0.00120 -0.00111 1.83812 R65 1.83437 -0.00009 0.00009 -0.00147 -0.00139 1.83299 R66 1.83753 0.00029 0.00005 -0.00056 -0.00050 1.83703 R67 2.49672 -0.00082 -0.00040 0.00131 0.00091 2.49763 R68 2.31352 0.00064 0.00002 -0.00001 0.00002 2.31354 R69 2.74285 -0.00024 -0.00004 0.00004 -0.00001 2.74285 R70 2.05674 0.00047 0.00004 0.00089 0.00093 2.05767 R71 2.05898 0.00021 -0.00003 0.00056 0.00053 2.05951 R72 2.05934 -0.00007 -0.00003 0.00011 0.00009 2.05942 A1 2.13513 0.00150 -0.00017 0.00776 0.00738 2.14251 A2 2.21303 -0.00100 -0.00039 -0.00620 -0.00650 2.20654 A3 1.93103 -0.00048 0.00061 -0.00093 -0.00023 1.93080 A4 1.92439 -0.00040 0.00032 -0.00803 -0.00763 1.91676 A5 1.99829 -0.00040 -0.00029 -0.00107 -0.00191 1.99638 A6 2.00067 0.00228 -0.00015 0.00669 0.00672 2.00739 A7 1.84632 0.00006 -0.00087 0.00438 0.00369 1.85001 A8 1.91627 -0.00098 -0.00097 0.00163 0.00059 1.91685 A9 1.76672 -0.00076 0.00194 -0.00302 -0.00090 1.76582 A10 1.92552 0.00023 0.00016 -0.00291 -0.00314 1.92237 A11 1.86893 -0.00035 0.00012 -0.00200 -0.00172 1.86721 A12 1.99904 0.00071 -0.00004 0.00140 0.00139 2.00043 A13 1.88360 0.00001 -0.00057 0.00157 0.00106 1.88466 A14 1.90585 -0.00111 0.00048 -0.00517 -0.00450 1.90134 A15 1.87674 0.00051 -0.00022 0.00760 0.00731 1.88404 A16 1.89774 -0.00019 -0.00019 -0.00041 -0.00070 1.89704 A17 1.86493 -0.00012 -0.00016 0.00000 -0.00012 1.86481 A18 1.96276 0.00025 -0.00004 0.00140 0.00140 1.96415 A19 1.92855 0.00012 0.00035 -0.00161 -0.00116 1.92739 A20 1.96189 -0.00017 -0.00017 -0.00011 -0.00032 1.96156 A21 1.84523 0.00013 0.00023 0.00070 0.00091 1.84614 A22 2.06914 -0.00068 -0.00079 0.00451 0.00352 2.07266 A23 2.11282 0.00010 0.00017 -0.00251 -0.00224 2.11059 A24 2.10041 0.00059 0.00062 -0.00189 -0.00118 2.09923 A25 2.10913 -0.00065 -0.00042 -0.00123 -0.00234 2.10679 A26 2.13341 0.00436 -0.00191 0.01435 0.01245 2.14586 A27 1.95738 0.00020 0.00011 -0.00030 -0.00019 1.95719 A28 1.89965 -0.00036 -0.00012 -0.00209 -0.00221 1.89744 A29 2.12845 -0.00411 -0.00004 -0.01372 -0.01384 2.11461 A30 2.08598 0.00122 -0.00038 0.00905 0.00860 2.09458 A31 2.06753 0.00294 0.00054 0.00583 0.00630 2.07383 A32 2.17552 -0.00366 0.00043 -0.01534 -0.01492 2.16061 A33 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0.02994 0.19138 D141 -3.03924 0.00067 -0.00260 0.03154 0.02893 -3.01031 D142 1.68631 0.00017 0.00067 0.00146 0.00213 1.68844 D143 -0.37114 0.00016 0.00091 0.00200 0.00291 -0.36824 D144 -2.40648 0.00033 0.00091 0.00373 0.00465 -2.40183 D145 -0.32652 0.00046 0.00042 0.00146 0.00188 -0.32463 D146 -2.38398 0.00044 0.00066 0.00200 0.00266 -2.38131 D147 1.86388 0.00061 0.00067 0.00373 0.00440 1.86828 D148 -2.42016 0.00012 0.00063 0.00172 0.00235 -2.41781 D149 1.80556 0.00010 0.00087 0.00226 0.00313 1.80869 D150 -0.22977 0.00027 0.00087 0.00399 0.00487 -0.22490 D151 -0.77136 0.00011 -0.00070 0.00192 0.00121 -0.77015 D152 -2.86104 0.00037 -0.00071 0.00415 0.00343 -2.85761 D153 1.36576 -0.00040 -0.00143 0.00364 0.00221 1.36797 D154 -0.65452 0.00011 -0.00029 -0.00005 -0.00034 -0.65486 D155 1.51984 -0.00032 -0.00062 -0.00180 -0.00241 1.51743 D156 -2.79512 0.00009 0.00010 -0.00143 -0.00133 -2.79646 D157 0.89575 -0.00035 0.00032 -0.00317 -0.00285 0.89291 D158 2.99324 0.00011 0.00035 0.00555 0.00591 2.99915 D159 -1.29649 0.00134 0.00067 0.01610 0.01679 -1.27970 D160 2.97448 -0.00055 0.00026 -0.00479 -0.00454 2.96994 D161 -1.21122 -0.00009 0.00029 0.00393 0.00422 -1.20700 D162 0.78224 0.00114 0.00061 0.01447 0.01510 0.79733 D163 -1.30740 -0.00034 0.00058 -0.00637 -0.00579 -1.31319 D164 0.79009 0.00011 0.00061 0.00235 0.00297 0.79305 D165 2.78354 0.00134 0.00093 0.01290 0.01384 2.79739 D166 -0.66228 0.00003 -0.00053 0.00484 0.00430 -0.65798 D167 1.53165 -0.00005 -0.00035 0.00480 0.00445 1.53610 D168 -2.73409 0.00029 -0.00039 0.00556 0.00517 -2.72892 D169 -2.42721 -0.00025 -0.00052 0.01117 0.01062 -2.41659 D170 -0.39831 0.00007 -0.00042 0.00049 0.00006 -0.39824 D171 1.72361 0.00011 -0.00032 0.01417 0.01387 1.73748 D172 1.77909 -0.00050 -0.00020 0.00096 0.00073 1.77982 D173 -2.47520 -0.00018 -0.00010 -0.00972 -0.00982 -2.48502 D174 -0.35328 -0.00014 0.00000 0.00397 0.00398 -0.34930 D175 -0.25426 -0.00048 -0.00044 0.00079 0.00034 -0.25392 D176 1.77464 -0.00016 -0.00034 -0.00989 -0.01022 1.76442 D177 -2.38662 -0.00012 -0.00025 0.00379 0.00358 -2.38304 D178 1.59871 -0.00064 -0.00423 -0.00014 -0.00433 1.59438 D179 -0.60057 -0.00066 -0.00411 0.00804 0.00387 -0.59670 D180 -2.67255 -0.00022 -0.00433 0.00939 0.00508 -2.66747 D181 -0.03518 0.00070 0.00028 0.01905 0.01934 -0.01584 D182 -3.11656 -0.00054 -0.00592 0.02636 0.02043 -3.09613 D183 -1.05261 -0.00017 0.00414 -0.04187 -0.03773 -1.09035 D184 1.08718 -0.00047 0.00389 -0.04004 -0.03615 1.05103 D185 -3.12516 -0.00038 0.00413 -0.04234 -0.03821 3.11982 Item Value Threshold Converged? Maximum Force 0.006264 0.000450 NO RMS Force 0.001067 0.000300 NO Maximum Displacement 0.429218 0.001800 NO RMS Displacement 0.071333 0.001200 NO Predicted change in Energy=-1.565513D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:44:20 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 -4.331830 0.627469 1.243753 2 6 0 -2.974514 -1.273427 0.500758 3 6 0 -4.139553 -1.576389 -0.456140 4 6 0 -5.487431 -1.288081 0.239232 5 6 0 -5.474359 0.130491 0.749001 6 1 0 -4.097777 -2.648711 -0.682294 7 1 0 -6.266751 -1.414816 -0.515891 8 1 0 -6.363935 0.743739 0.679505 9 1 0 -2.827194 -2.112844 1.181605 10 8 0 -3.175939 -0.113716 1.336682 11 8 0 -1.746995 -0.946078 -0.132719 12 8 0 -4.094723 -0.870991 -1.680263 13 1 0 -3.470246 -0.123722 -1.650753 14 8 0 -5.785539 -2.231681 1.266278 15 1 0 -5.322704 -1.966724 2.076108 16 6 0 -4.082649 2.050220 1.655713 17 8 0 -5.039317 2.780076 2.224514 18 8 0 -2.993056 2.563446 1.451774 19 6 0 -6.199418 2.217792 2.872963 20 1 0 -6.526751 2.991704 3.566915 21 1 0 -6.996358 2.014334 2.156107 22 1 0 -5.940004 1.308693 3.421372 23 6 0 -0.217081 -0.692807 -1.878841 24 6 0 1.151098 -1.295396 0.037434 25 6 0 0.988361 -2.705641 -0.547989 26 6 0 -0.498221 -2.962444 -0.921274 27 6 0 -1.245105 -1.654650 -1.280361 28 1 0 0.340994 -1.196444 -2.677465 29 1 0 1.269645 -3.419446 0.242425 30 1 0 -0.472287 -3.588999 -1.824224 31 1 0 -2.059289 -1.849027 -1.985409 32 1 0 0.581235 -1.241100 0.976092 33 8 0 0.694505 -0.276745 -0.841923 34 8 0 2.491292 -1.022680 0.404214 35 8 0 1.762969 -2.882375 -1.714880 36 1 0 2.711975 -2.892555 -1.457422 37 8 0 -1.224260 -3.591572 0.121856 38 1 0 -0.966706 -4.525719 0.158006 39 6 0 -0.814115 0.603510 -2.442302 40 8 0 0.136166 1.343940 -3.012005 41 8 0 -1.984326 0.931261 -2.382420 42 6 0 -0.291180 2.587643 -3.622417 43 1 0 -1.044544 2.388876 -4.386926 44 1 0 -0.706399 3.257205 -2.865268 45 1 0 0.609429 3.011538 -4.063541 46 6 0 4.060611 0.731911 0.630224 47 6 0 6.239863 -0.035041 0.131698 48 6 0 5.702137 -0.344320 -1.305314 49 6 0 4.291234 -0.965331 -1.254665 50 6 0 3.294389 -0.134992 -0.384205 51 1 0 4.383511 1.670418 0.154913 52 1 0 6.358945 -1.078992 -1.780595 53 1 0 3.919400 -1.018822 -2.281184 54 1 0 2.662834 0.490655 -1.013021 55 1 0 6.886208 -0.843809 0.489150 56 8 0 5.191800 0.010053 1.090687 57 8 0 6.898843 1.207077 0.180533 58 1 0 7.392304 1.322236 -0.649744 59 8 0 5.732573 0.795651 -2.157109 60 1 0 5.497654 1.583885 -1.642957 61 8 0 4.369410 -2.317047 -0.794837 62 1 0 4.266716 -2.304424 0.171756 63 6 0 3.089420 1.187451 1.731599 64 8 0 3.337631 1.138367 3.028843 65 8 0 2.036313 1.685968 1.355710 66 6 0 4.534664 0.642940 3.683349 67 1 0 4.680034 -0.416392 3.477618 68 1 0 5.409483 1.211453 3.368317 69 1 0 4.334177 0.805092 4.742206 70 19 0 -0.608185 1.465382 1.016391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1503838 0.0519741 0.0478073 Leave Link 202 at Wed Oct 22 23:44:20 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5876.3270289912 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 Wed Oct 22 23:44:20 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= 9.77D-04 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 Wed Oct 22 23:44:21 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:44:21 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_input0081-185347/Gau-62841.chk" B after Tr= -0.005183 -0.008003 0.019233 Rot= 0.999999 -0.001145 -0.000428 0.000527 Ang= -0.15 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -2771.79956105278 Leave Link 401 at Wed Oct 22 23:44:33 2014, MaxMem= 1048576000 cpu: 91.8 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.95868628683 DIIS: error= 3.23D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.95868628683 IErMin= 1 ErrMin= 3.23D-03 ErrMax= 3.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-03 BMatP= 9.07D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.23D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 GapD= 0.907 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.55D-04 MaxDP=1.17D-02 OVMax= 2.20D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.55D-04 CP: 1.00D+00 E= -2771.97541777224 Delta-E= -0.016731485410 Rises=F Damp=F DIIS: error= 3.98D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.97541777224 IErMin= 2 ErrMin= 3.98D-04 ErrMax= 3.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-04 BMatP= 9.07D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.98D-03 Coeff-Com: -0.256D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.255D-01 0.103D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=6.94D-05 MaxDP=6.03D-03 DE=-1.67D-02 OVMax= 8.86D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.90D-05 CP: 1.00D+00 1.03D+00 E= -2771.97508115489 Delta-E= 0.000336617350 Rises=F Damp=F DIIS: error= 9.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.97541777224 IErMin= 2 ErrMin= 3.98D-04 ErrMax= 9.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-04 BMatP= 3.23D-04 IDIUse=3 WtCom= 2.49D-01 WtEn= 7.51D-01 Coeff-Com: -0.474D-01 0.673D+00 0.374D+00 Coeff-En: 0.000D+00 0.663D+00 0.337D+00 Coeff: -0.118D-01 0.665D+00 0.347D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.07D-05 MaxDP=5.14D-03 DE= 3.37D-04 OVMax= 6.57D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.59D-05 CP: 1.00D+00 1.06D+00 4.68D-01 E= -2771.97578029544 Delta-E= -0.000699140550 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.97578029544 IErMin= 4 ErrMin= 1.39D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 3.23D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: -0.204D-01 0.226D+00 0.159D+00 0.635D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.204D-01 0.225D+00 0.159D+00 0.636D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=8.15D-06 MaxDP=6.96D-04 DE=-6.99D-04 OVMax= 1.37D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.36D-06 CP: 1.00D+00 1.06D+00 4.63D-01 7.09D-01 E= -2771.97578991707 Delta-E= -0.000009621628 Rises=F Damp=F DIIS: error= 6.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.97578991707 IErMin= 5 ErrMin= 6.39D-05 ErrMax= 6.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-06 BMatP= 1.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.749D-02 0.692D-01 0.580D-01 0.390D+00 0.490D+00 Coeff: -0.749D-02 0.692D-01 0.580D-01 0.390D+00 0.490D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.30D-06 MaxDP=2.92D-04 DE=-9.62D-06 OVMax= 5.89D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.02D-06 CP: 1.00D+00 1.06D+00 4.71D-01 7.86D-01 6.47D-01 E= -2771.97579352416 Delta-E= -0.000003607094 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.97579352416 IErMin= 6 ErrMin= 1.22D-05 ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-07 BMatP= 4.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-02 0.943D-02 0.121D-01 0.133D+00 0.255D+00 0.592D+00 Coeff: -0.154D-02 0.943D-02 0.121D-01 0.133D+00 0.255D+00 0.592D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=1.07D-04 DE=-3.61D-06 OVMax= 2.32D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.00D-07 CP: 1.00D+00 1.07D+00 4.73D-01 8.04D-01 6.85D-01 CP: 6.79D-01 E= -2771.97579370349 Delta-E= -0.000000179321 Rises=F Damp=F DIIS: error= 5.20D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.97579370349 IErMin= 7 ErrMin= 5.20D-06 ErrMax= 5.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-08 BMatP= 3.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-03-0.522D-02-0.118D-02 0.271D-01 0.929D-01 0.392D+00 Coeff-Com: 0.494D+00 Coeff: 0.166D-03-0.522D-02-0.118D-02 0.271D-01 0.929D-01 0.392D+00 Coeff: 0.494D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.12D-07 MaxDP=6.43D-05 DE=-1.79D-07 OVMax= 1.43D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.63D-07 CP: 1.00D+00 1.07D+00 4.74D-01 8.04D-01 6.98D-01 CP: 7.51D-01 4.99D-01 E= -2771.97579378129 Delta-E= -0.000000077805 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.97579378129 IErMin= 8 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-09 BMatP= 8.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-03-0.402D-02-0.191D-02 0.125D-02 0.255D-01 0.158D+00 Coeff-Com: 0.280D+00 0.541D+00 Coeff: 0.251D-03-0.402D-02-0.191D-02 0.125D-02 0.255D-01 0.158D+00 Coeff: 0.280D+00 0.541D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=1.66D-05 DE=-7.78D-08 OVMax= 3.54D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.23D-08 CP: 1.00D+00 1.07D+00 4.74D-01 8.05D-01 7.02D-01 CP: 7.56D-01 5.76D-01 6.75D-01 E= -2771.97579378693 Delta-E= -0.000000005641 Rises=F Damp=F DIIS: error= 3.00D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.97579378693 IErMin= 9 ErrMin= 3.00D-07 ErrMax= 3.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-10 BMatP= 6.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.982D-04-0.130D-02-0.719D-03-0.240D-02 0.148D-02 0.305D-01 Coeff-Com: 0.772D-01 0.266D+00 0.629D+00 Coeff: 0.982D-04-0.130D-02-0.719D-03-0.240D-02 0.148D-02 0.305D-01 Coeff: 0.772D-01 0.266D+00 0.629D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=4.22D-08 MaxDP=3.17D-06 DE=-5.64D-09 OVMax= 6.81D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.06D-08 CP: 1.00D+00 1.07D+00 4.74D-01 8.05D-01 7.02D-01 CP: 7.62D-01 5.80D-01 7.34D-01 7.85D-01 E= -2771.97579378734 Delta-E= -0.000000000406 Rises=F Damp=F DIIS: error= 9.79D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.97579378734 IErMin=10 ErrMin= 9.79D-08 ErrMax= 9.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-11 BMatP= 4.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-04-0.143D-03-0.109D-03-0.125D-02-0.219D-02-0.360D-02 Coeff-Com: 0.461D-02 0.638D-01 0.288D+00 0.651D+00 Coeff: 0.174D-04-0.143D-03-0.109D-03-0.125D-02-0.219D-02-0.360D-02 Coeff: 0.461D-02 0.638D-01 0.288D+00 0.651D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=8.63D-07 DE=-4.06D-10 OVMax= 1.44D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.96D-09 CP: 1.00D+00 1.07D+00 4.74D-01 8.05D-01 7.02D-01 CP: 7.62D-01 5.83D-01 7.49D-01 8.47D-01 7.91D-01 E= -2771.97579378722 Delta-E= 0.000000000116 Rises=F Damp=F DIIS: error= 7.57D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2771.97579378734 IErMin=11 ErrMin= 7.57D-08 ErrMax= 7.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 4.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.640D-06 0.652D-04 0.145D-04-0.492D-03-0.152D-02-0.580D-02 Coeff-Com: -0.604D-02 0.829D-02 0.103D+00 0.395D+00 0.507D+00 Coeff: -0.640D-06 0.652D-04 0.145D-04-0.492D-03-0.152D-02-0.580D-02 Coeff: -0.604D-02 0.829D-02 0.103D+00 0.395D+00 0.507D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=5.53D-09 MaxDP=6.31D-07 DE= 1.16D-10 OVMax= 8.88D-07 SCF Done: E(RB3LYP) = -2771.97579379 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0072 KE= 2.752201828300D+03 PE=-1.823259572697D+04 EE= 6.832091075893D+03 Leave Link 502 at Wed Oct 22 23:47:31 2014, MaxMem= 1048576000 cpu: 1418.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 23:47:31 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 22 23:47:31 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Oct 22 23:48:21 2014, MaxMem= 1048576000 cpu: 399.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.85172613D-01 1.94371587D-01 1.28057323D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000811391 -0.000647810 0.000010471 2 6 0.000318073 -0.000758985 -0.000970888 3 6 -0.000080129 -0.000910943 -0.000686946 4 6 -0.000522357 -0.000161618 -0.000656976 5 6 0.000327697 -0.000378833 -0.000937505 6 1 0.000144781 0.000300271 0.000446385 7 1 0.000558965 0.000274119 0.000008443 8 1 0.000833780 -0.000955776 -0.000239491 9 1 0.000082266 -0.000046740 0.000211662 10 8 0.000354481 0.001362044 -0.000976301 11 8 0.000716918 -0.001391475 0.001126428 12 8 -0.000702192 0.000659462 0.000118507 13 1 0.000749957 0.000720625 -0.000275075 14 8 0.000006205 -0.000686477 0.000090867 15 1 -0.000135478 0.000121342 0.000607142 16 6 0.003368768 -0.000180632 0.001801398 17 8 -0.001874551 -0.000560454 -0.001084362 18 8 0.000293084 -0.001011891 -0.001152544 19 6 -0.000119938 0.001210269 0.002246427 20 1 -0.000201363 -0.000253909 0.000403925 21 1 -0.000147030 0.001146903 0.000259309 22 1 -0.000578310 0.000077176 -0.000659922 23 6 -0.000513691 -0.000657122 -0.001017743 24 6 0.001281013 -0.000378529 0.000580929 25 6 -0.000654231 0.000141189 0.000628405 26 6 -0.000329875 -0.000672430 -0.000191219 27 6 -0.001092149 0.000746310 -0.001198992 28 1 -0.000246460 0.000152552 0.000409622 29 1 0.000273693 0.000434865 -0.000465357 30 1 -0.000164916 0.000879989 0.000085698 31 1 0.001115442 0.000046858 0.000997178 32 1 -0.000146420 -0.000566849 -0.000722085 33 8 -0.003572293 -0.000249467 -0.001035589 34 8 -0.000165077 0.001058630 0.000205292 35 8 0.000142780 0.000237423 -0.000248322 36 1 0.000114994 0.000272508 0.000895157 37 8 -0.001241999 0.001478139 0.000702152 38 1 -0.000027682 -0.000280591 -0.000060246 39 6 0.001211244 0.000033667 -0.000863017 40 8 0.000373714 -0.000908006 -0.000296800 41 8 -0.000934293 -0.000248757 0.001434555 42 6 0.000107731 -0.000018839 0.000165910 43 1 -0.000009913 -0.000052589 0.000031444 44 1 -0.000006847 -0.000062200 -0.000033806 45 1 -0.000098517 0.000008090 0.000020185 46 6 0.000986513 0.000889539 -0.000257593 47 6 -0.000160638 -0.000251214 0.000500146 48 6 0.000217929 -0.000712773 -0.000380093 49 6 0.000543411 0.000307408 0.000271459 50 6 -0.000269421 -0.000244142 -0.000945324 51 1 0.000176359 -0.000333997 0.000608162 52 1 -0.000318312 0.000171691 0.000447236 53 1 0.000452031 -0.000075856 0.000260877 54 1 0.000949546 -0.000785381 0.000972931 55 1 -0.000164616 0.000189735 -0.000231219 56 8 -0.000262997 -0.000846634 0.001548254 57 8 -0.000496057 0.000163417 -0.000546086 58 1 0.000425464 0.000075922 -0.000380574 59 8 0.000362675 0.000209897 0.000354242 60 1 -0.000207819 0.000637199 0.000201767 61 8 0.001164587 -0.001130148 -0.001383542 62 1 -0.000096884 0.000169091 -0.000020217 63 6 0.001601191 0.003431262 -0.000998622 64 8 -0.001270964 -0.001474396 0.000249873 65 8 -0.001397872 -0.001186530 0.001115701 66 6 0.000402499 0.000691389 -0.000694138 67 1 -0.000360568 -0.000181572 -0.000256195 68 1 0.000002290 -0.000060279 -0.000344577 69 1 0.000481381 -0.000097224 0.000032407 70 19 -0.000758216 0.001122088 0.000160818 ------------------------------------------------------------------- Cartesian Forces: Max 0.003572293 RMS 0.000797955 Leave Link 716 at Wed Oct 22 23:48:21 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 0.008075494 RMS 0.001221196 Search for a local minimum. Step number 26 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12212D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 DE= -9.61D-04 DEPred=-1.57D-03 R= 6.14D-01 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 1.6971D+00 1.2769D+00 Trust test= 6.14D-01 RLast= 4.26D-01 DXMaxT set to 1.28D+00 ITU= 1 1 0 0 -1 1 0 1 0 0 -1 0 1 1 1 1 1 0 -1 0 ITU= -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00306 0.00389 0.00436 0.00453 Eigenvalues --- 0.00594 0.00623 0.00742 0.00862 0.01202 Eigenvalues --- 0.01351 0.01437 0.01448 0.01480 0.01531 Eigenvalues --- 0.01562 0.01580 0.01580 0.01627 0.01651 Eigenvalues --- 0.01671 0.01744 0.01784 0.01865 0.01946 Eigenvalues --- 0.02144 0.02186 0.02235 0.02479 0.02607 Eigenvalues --- 0.02974 0.03063 0.03314 0.03405 0.03716 Eigenvalues --- 0.03817 0.04050 0.04279 0.04440 0.04483 Eigenvalues --- 0.04604 0.04674 0.04694 0.04763 0.04878 Eigenvalues --- 0.04916 0.04962 0.05101 0.05186 0.05493 Eigenvalues --- 0.05512 0.05699 0.05797 0.06014 0.06101 Eigenvalues --- 0.06342 0.06374 0.06520 0.06696 0.06717 Eigenvalues --- 0.06864 0.07069 0.07176 0.07305 0.07456 Eigenvalues --- 0.07505 0.07620 0.08070 0.08328 0.08897 Eigenvalues --- 0.09695 0.09812 0.10147 0.10270 0.10351 Eigenvalues --- 0.10628 0.10802 0.10825 0.10953 0.11069 Eigenvalues --- 0.11386 0.12510 0.12864 0.13095 0.14003 Eigenvalues --- 0.14236 0.15459 0.15607 0.15719 0.15806 Eigenvalues --- 0.15890 0.15941 0.15979 0.15989 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16017 0.16042 0.16127 0.16531 0.17168 Eigenvalues --- 0.17235 0.17646 0.18044 0.18356 0.18757 Eigenvalues --- 0.19268 0.20259 0.20405 0.20553 0.21112 Eigenvalues --- 0.21752 0.22186 0.23085 0.23717 0.24178 Eigenvalues --- 0.24575 0.24829 0.24898 0.24930 0.25077 Eigenvalues --- 0.25249 0.25267 0.25563 0.25868 0.25969 Eigenvalues --- 0.26117 0.26517 0.26723 0.27074 0.27152 Eigenvalues --- 0.28272 0.28863 0.29372 0.30067 0.30513 Eigenvalues --- 0.30929 0.31233 0.31413 0.31500 0.31552 Eigenvalues --- 0.31707 0.31773 0.31826 0.31863 0.31948 Eigenvalues --- 0.31989 0.32041 0.32085 0.32644 0.33455 Eigenvalues --- 0.34000 0.34018 0.34084 0.34131 0.34192 Eigenvalues --- 0.34217 0.34242 0.34340 0.34399 0.34403 Eigenvalues --- 0.38875 0.39257 0.40209 0.40282 0.41402 Eigenvalues --- 0.41676 0.42288 0.42458 0.42915 0.43547 Eigenvalues --- 0.43762 0.44012 0.44169 0.44469 0.44777 Eigenvalues --- 0.45191 0.45427 0.45864 0.45915 0.46994 Eigenvalues --- 0.49500 0.51181 0.52877 0.53918 0.55283 Eigenvalues --- 0.56327 0.57277 0.57392 0.57584 0.57756 Eigenvalues --- 0.57941 0.58122 0.62904 0.75211 0.95643 Eigenvalues --- 0.96836 0.98325 1.69580 2.77092 RFO step: Lambda=-1.95337434D-03 EMin= 1.74992123D-03 Quartic linear search produced a step of -0.22093. Iteration 1 RMS(Cart)= 0.08628895 RMS(Int)= 0.00333604 Iteration 2 RMS(Cart)= 0.00445421 RMS(Int)= 0.00005065 Iteration 3 RMS(Cart)= 0.00003107 RMS(Int)= 0.00004668 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004668 ITry= 1 IFail=0 DXMaxC= 5.38D-01 DCOld= 1.00D+10 DXMaxT= 1.28D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53332 0.00068 -0.00008 0.00058 0.00055 2.53387 R2 2.60074 -0.00201 0.00013 -0.00390 -0.00379 2.59695 R3 2.83838 0.00106 0.00057 -0.00037 0.00020 2.83858 R4 2.90597 -0.00053 0.00149 -0.01006 -0.00862 2.89736 R5 2.06134 0.00018 -0.00048 0.00216 0.00168 2.06302 R6 2.72820 -0.00147 -0.00075 0.00209 0.00127 2.72947 R7 2.68265 -0.00213 0.00019 -0.00703 -0.00683 2.67582 R8 2.91743 0.00015 -0.00018 0.00167 0.00151 2.91894 R9 2.07247 -0.00038 -0.00072 0.00103 0.00031 2.07279 R10 2.67119 0.00083 0.00036 -0.00020 0.00017 2.67136 R11 2.84865 0.00103 0.00036 0.00090 0.00134 2.84999 R12 2.06457 -0.00044 -0.00058 0.00034 -0.00025 2.06433 R13 2.69515 0.00089 0.00028 0.00049 0.00077 2.69592 R14 2.04601 -0.00121 -0.00043 -0.00132 -0.00175 2.04426 R15 2.71953 -0.00213 -0.00017 -0.00418 -0.00435 2.71518 R16 1.84115 0.00103 0.00012 0.00097 0.00110 1.84225 R17 1.83240 0.00047 0.00031 -0.00015 0.00016 1.83255 R18 2.51514 0.00349 -0.00016 0.00485 0.00470 2.51984 R19 2.30841 0.00003 0.00011 -0.00079 -0.00068 2.30773 R20 2.72703 0.00098 0.00082 -0.00094 -0.00012 2.72691 R21 2.05942 0.00014 -0.00018 0.00091 0.00073 2.06015 R22 2.06179 -0.00028 -0.00076 0.00292 0.00216 2.06395 R23 2.06535 -0.00054 0.00004 -0.00157 -0.00152 2.06383 R24 2.89082 -0.00194 -0.00134 -0.00043 -0.00178 2.88904 R25 2.07259 -0.00049 -0.00035 -0.00024 -0.00059 2.07200 R26 2.72494 -0.00092 0.00021 -0.00267 -0.00245 2.72249 R27 2.89959 -0.00029 -0.00039 -0.00159 -0.00198 2.89761 R28 2.90182 -0.00055 -0.00098 0.00269 0.00170 2.90352 R29 2.07764 -0.00057 -0.00030 -0.00110 -0.00141 2.07624 R30 2.68540 0.00134 0.00048 0.00194 0.00241 2.68782 R31 2.67583 0.00265 0.00169 -0.00253 -0.00084 2.67499 R32 2.93682 0.00134 0.00088 0.00124 0.00212 2.93894 R33 2.08161 -0.00055 -0.00055 -0.00017 -0.00072 2.08089 R34 2.66772 -0.00046 -0.00075 0.00323 0.00248 2.67020 R35 2.92578 -0.00182 -0.00186 -0.00117 -0.00301 2.92277 R36 2.07746 -0.00058 -0.00047 -0.00046 -0.00094 2.07653 R37 2.67985 0.00059 0.00009 0.00074 0.00083 2.68068 R38 2.06817 -0.00148 -0.00142 0.00028 -0.00114 2.06703 R39 2.70868 0.00112 0.00153 -0.00282 -0.00129 2.70739 R40 1.85829 0.00034 0.00012 -0.00002 0.00010 1.85839 R41 1.83242 0.00026 0.00020 0.00001 0.00021 1.83264 R42 2.51826 -0.00025 0.00016 -0.00216 -0.00200 2.51626 R43 2.29926 0.00090 -0.00031 0.00157 0.00126 2.30053 R44 6.74709 0.00038 -0.01763 0.07221 0.05459 6.80167 R45 2.73979 -0.00018 0.00001 0.00008 0.00009 2.73988 R46 2.06278 -0.00001 0.00000 -0.00010 -0.00009 2.06269 R47 2.06491 -0.00006 -0.00005 -0.00008 -0.00013 2.06478 R48 2.05744 -0.00008 -0.00004 -0.00012 -0.00016 2.05728 R49 2.90777 0.00130 0.00099 0.00292 0.00389 2.91167 R50 2.07954 -0.00050 -0.00070 0.00098 0.00028 2.07982 R51 2.68094 0.00041 0.00019 -0.00015 0.00005 2.68100 R52 2.90536 0.00003 -0.00005 0.00031 0.00026 2.90562 R53 2.95777 -0.00051 0.00016 -0.00216 -0.00199 2.95578 R54 2.06978 -0.00031 -0.00035 -0.00004 -0.00039 2.06939 R55 2.68589 0.00012 0.00006 -0.00060 -0.00054 2.68535 R56 2.65874 0.00013 -0.00017 0.00088 0.00071 2.65945 R57 2.91463 -0.00023 0.00011 0.00002 0.00014 2.91477 R58 2.06753 -0.00050 -0.00050 -0.00016 -0.00066 2.06687 R59 2.68980 0.00034 0.00008 0.00034 0.00042 2.69023 R60 2.95237 0.00185 0.00139 -0.00119 0.00019 2.95255 R61 2.06566 -0.00040 -0.00046 0.00043 -0.00003 2.06563 R62 2.70217 0.00052 0.00020 -0.00056 -0.00036 2.70181 R63 2.05773 -0.00157 -0.00121 -0.00027 -0.00148 2.05624 R64 1.83812 0.00055 0.00025 0.00022 0.00047 1.83858 R65 1.83299 0.00067 0.00031 0.00026 0.00057 1.83356 R66 1.83703 -0.00001 0.00011 0.00013 0.00024 1.83727 R67 2.49763 -0.00109 -0.00020 -0.00097 -0.00117 2.49646 R68 2.31354 0.00037 0.00000 0.00001 0.00001 2.31355 R69 2.74285 -0.00025 0.00000 0.00015 0.00016 2.74300 R70 2.05767 0.00018 -0.00021 0.00021 0.00001 2.05768 R71 2.05951 0.00007 -0.00012 0.00047 0.00035 2.05986 R72 2.05942 -0.00007 -0.00002 -0.00016 -0.00018 2.05924 A1 2.14251 -0.00065 -0.00163 0.00607 0.00417 2.14668 A2 2.20654 0.00629 0.00144 0.01142 0.01296 2.21950 A3 1.93080 -0.00569 0.00005 -0.01826 -0.01810 1.91271 A4 1.91676 0.00085 0.00169 -0.00268 -0.00093 1.91583 A5 1.99638 0.00020 0.00042 0.00035 0.00045 1.99684 A6 2.00739 0.00042 -0.00149 0.00718 0.00575 2.01314 A7 1.85001 -0.00044 -0.00081 0.00273 0.00199 1.85200 A8 1.91685 0.00012 -0.00013 0.00293 0.00275 1.91960 A9 1.76582 -0.00136 0.00020 -0.01097 -0.01060 1.75522 A10 1.92237 -0.00041 0.00069 -0.00238 -0.00187 1.92051 A11 1.86721 0.00017 0.00038 -0.00226 -0.00181 1.86540 A12 2.00043 -0.00019 -0.00031 -0.00125 -0.00153 1.99890 A13 1.88466 0.00025 -0.00023 0.00159 0.00142 1.88608 A14 1.90134 -0.00009 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0.00366 1.10322 D123 -3.09713 0.00000 -0.00080 0.00425 0.00345 -3.09368 D124 -2.75572 0.00130 0.00543 -0.02964 -0.02424 -2.77996 D125 1.46395 -0.00065 0.00023 -0.01989 -0.01968 1.44427 D126 -0.67670 -0.00007 0.00357 -0.02062 -0.01706 -0.69376 D127 1.42451 0.00093 0.00459 -0.02440 -0.01980 1.40471 D128 -0.63901 -0.00103 -0.00061 -0.01465 -0.01524 -0.65425 D129 -2.77965 -0.00045 0.00274 -0.01538 -0.01262 -2.79228 D130 -0.77645 0.00196 0.00541 -0.02337 -0.01797 -0.79442 D131 -2.83997 0.00001 0.00021 -0.01362 -0.01341 -2.85338 D132 1.30257 0.00059 0.00355 -0.01435 -0.01079 1.29178 D133 1.31554 0.00043 0.00097 0.00460 0.00555 1.32109 D134 -0.78851 0.00008 0.00015 0.00755 0.00770 -0.78080 D135 -2.82863 0.00073 -0.00019 0.01966 0.01944 -2.80919 D136 2.33022 -0.00038 -0.00714 0.03065 0.02347 2.35369 D137 -0.87147 0.00089 -0.00692 0.02958 0.02262 -0.84885 D138 -1.90627 0.00004 -0.00703 0.03736 0.03031 -1.87596 D139 1.17523 0.00131 -0.00681 0.03629 0.02946 1.20469 D140 0.19138 -0.00063 -0.00661 0.02578 0.01921 0.21059 D141 -3.01031 0.00064 -0.00639 0.02471 0.01836 -2.99195 D142 1.68844 -0.00011 -0.00047 -0.00056 -0.00103 1.68741 D143 -0.36824 0.00009 -0.00064 -0.00062 -0.00126 -0.36950 D144 -2.40183 0.00021 -0.00103 0.00127 0.00024 -2.40159 D145 -0.32463 -0.00051 -0.00042 -0.00551 -0.00592 -0.33056 D146 -2.38131 -0.00031 -0.00059 -0.00556 -0.00615 -2.38747 D147 1.86828 -0.00019 -0.00097 -0.00367 -0.00465 1.86363 D148 -2.41781 -0.00036 -0.00052 -0.00095 -0.00147 -2.41928 D149 1.80869 -0.00017 -0.00069 -0.00100 -0.00170 1.80700 D150 -0.22490 -0.00005 -0.00108 0.00089 -0.00019 -0.22509 D151 -0.77015 0.00023 -0.00027 0.00608 0.00582 -0.76433 D152 -2.85761 -0.00019 -0.00076 0.00298 0.00222 -2.85539 D153 1.36797 -0.00075 -0.00049 -0.00065 -0.00114 1.36684 D154 -0.65486 0.00014 0.00008 -0.00434 -0.00427 -0.65913 D155 1.51743 -0.00033 0.00053 -0.00591 -0.00538 1.51205 D156 -2.79646 -0.00007 0.00029 -0.00191 -0.00161 -2.79807 D157 0.89291 0.00038 0.00063 -0.00343 -0.00282 0.89009 D158 2.99915 0.00002 -0.00131 -0.00178 -0.00310 2.99605 D159 -1.27970 -0.00093 -0.00371 -0.00018 -0.00391 -1.28361 D160 2.96994 0.00042 0.00100 -0.00362 -0.00263 2.96731 D161 -1.20700 0.00006 -0.00093 -0.00197 -0.00291 -1.20991 D162 0.79733 -0.00088 -0.00334 -0.00038 -0.00372 0.79362 D163 -1.31319 0.00087 0.00128 -0.00136 -0.00009 -1.31328 D164 0.79305 0.00051 -0.00066 0.00029 -0.00037 0.79268 D165 2.79739 -0.00043 -0.00306 0.00189 -0.00118 2.79621 D166 -0.65798 -0.00026 -0.00095 0.00230 0.00136 -0.65662 D167 1.53610 0.00011 -0.00098 0.00275 0.00176 1.53786 D168 -2.72892 0.00004 -0.00114 0.00457 0.00343 -2.72549 D169 -2.41659 0.00076 -0.00235 0.00961 0.00726 -2.40932 D170 -0.39824 0.00028 -0.00001 0.01335 0.01332 -0.38493 D171 1.73748 -0.00013 -0.00306 0.01433 0.01125 1.74872 D172 1.77982 0.00084 -0.00016 0.00639 0.00623 1.78606 D173 -2.48502 0.00036 0.00217 0.01013 0.01229 -2.47273 D174 -0.34930 -0.00005 -0.00088 0.01111 0.01022 -0.33908 D175 -0.25392 0.00040 -0.00007 0.00719 0.00712 -0.24680 D176 1.76442 -0.00008 0.00226 0.01093 0.01317 1.77759 D177 -2.38304 -0.00049 -0.00079 0.01191 0.01110 -2.37194 D178 1.59438 0.00006 0.00096 0.00654 0.00748 1.60186 D179 -0.59670 0.00035 -0.00086 0.00731 0.00648 -0.59022 D180 -2.66747 -0.00026 -0.00112 0.00887 0.00774 -2.65972 D181 -0.01584 0.00081 -0.00427 0.02456 0.02029 0.00445 D182 -3.09613 -0.00057 -0.00451 0.02536 0.02085 -3.07528 D183 -1.09035 0.00000 0.00834 -0.05103 -0.04269 -1.13304 D184 1.05103 -0.00065 0.00799 -0.05335 -0.04536 1.00567 D185 3.11982 -0.00020 0.00844 -0.05202 -0.04358 3.07624 Item Value Threshold Converged? Maximum Force 0.008075 0.000450 NO RMS Force 0.001221 0.000300 NO Maximum Displacement 0.538254 0.001800 NO RMS Displacement 0.088426 0.001200 NO Predicted change in Energy=-1.253000D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:48:22 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 -4.285289 0.605602 1.289932 2 6 0 -2.963141 -1.282660 0.457063 3 6 0 -4.140912 -1.539332 -0.490419 4 6 0 -5.475461 -1.269289 0.238939 5 6 0 -5.442541 0.125084 0.812659 6 1 0 -4.108593 -2.602589 -0.757937 7 1 0 -6.264576 -1.351470 -0.511975 8 1 0 -6.335011 0.736345 0.802740 9 1 0 -2.835906 -2.134952 1.127303 10 8 0 -3.121501 -0.125073 1.306252 11 8 0 -1.733357 -0.975464 -0.174019 12 8 0 -4.112317 -0.778766 -1.681656 13 1 0 -3.449651 -0.064484 -1.649076 14 8 0 -5.772841 -2.256256 1.225194 15 1 0 -5.317566 -2.022464 2.048887 16 6 0 -4.006280 2.007545 1.751510 17 8 0 -4.937447 2.734344 2.370181 18 8 0 -2.914434 2.509851 1.534976 19 6 0 -6.099383 2.182465 3.024119 20 1 0 -6.302078 2.862498 3.851747 21 1 0 -6.956473 2.176512 2.347181 22 1 0 -5.905439 1.176545 3.402612 23 6 0 -0.225291 -0.703971 -1.936868 24 6 0 1.114610 -1.295322 -0.001266 25 6 0 0.970281 -2.705764 -0.593363 26 6 0 -0.510595 -2.972256 -0.986678 27 6 0 -1.255324 -1.663844 -1.341088 28 1 0 0.346043 -1.215371 -2.720618 29 1 0 1.248646 -3.419062 0.198014 30 1 0 -0.475084 -3.596827 -1.890073 31 1 0 -2.075995 -1.850303 -2.039791 32 1 0 0.524320 -1.245820 0.924067 33 8 0 0.667385 -0.278242 -0.889277 34 8 0 2.445355 -1.022034 0.396468 35 8 0 1.765059 -2.870631 -1.749973 36 1 0 2.711779 -2.871952 -1.483839 37 8 0 -1.249331 -3.598565 0.049809 38 1 0 -0.995392 -4.533718 0.088457 39 6 0 -0.812946 0.583299 -2.527422 40 8 0 0.138334 1.289491 -3.135186 41 8 0 -1.978051 0.929455 -2.458625 42 6 0 -0.279348 2.520309 -3.777674 43 1 0 -1.050928 2.310183 -4.520604 44 1 0 -0.667609 3.220975 -3.034593 45 1 0 0.619851 2.912995 -4.249295 46 6 0 4.014964 0.741931 0.650603 47 6 0 6.197036 -0.053268 0.226535 48 6 0 5.698529 -0.364275 -1.223043 49 6 0 4.281446 -0.973252 -1.212223 50 6 0 3.266052 -0.134077 -0.372026 51 1 0 4.367375 1.666303 0.168266 52 1 0 6.362491 -1.106204 -1.675774 53 1 0 3.937738 -1.025252 -2.248560 54 1 0 2.651150 0.486529 -1.020674 55 1 0 6.825057 -0.865582 0.607224 56 8 0 5.122892 0.012996 1.154509 57 8 0 6.865571 1.183928 0.280903 58 1 0 7.385339 1.285823 -0.535226 59 8 0 5.767062 0.774725 -2.074299 60 1 0 5.526730 1.567192 -1.568658 61 8 0 4.336772 -2.325062 -0.749958 62 1 0 4.200121 -2.308831 0.212495 63 6 0 3.037977 1.238612 1.729020 64 8 0 3.292110 1.226837 3.025362 65 8 0 1.985822 1.730587 1.341995 66 6 0 4.505355 0.763680 3.673803 67 1 0 4.638967 -0.306460 3.523467 68 1 0 5.372886 1.307703 3.300178 69 1 0 4.338010 0.986674 4.727237 70 19 0 -0.633948 1.528250 0.940995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1474589 0.0526563 0.0480463 Leave Link 202 at Wed Oct 22 23:48:22 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 5878.5018299025 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 Wed Oct 22 23:48:22 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= 9.63D-04 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 Wed Oct 22 23:48:23 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:48:23 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_input0081-185347/Gau-62841.chk" B after Tr= -0.004528 0.003920 -0.006701 Rot= 1.000000 -0.000636 0.000635 0.000005 Ang= -0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -2771.80111821925 Leave Link 401 at Wed Oct 22 23:48:35 2014, MaxMem= 1048576000 cpu: 91.6 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.95369691249 DIIS: error= 2.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.95369691249 IErMin= 1 ErrMin= 2.50D-03 ErrMax= 2.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 1.14D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.910 Goal= None Shift= 0.000 GapD= 0.910 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.67D-04 MaxDP=2.36D-02 OVMax= 2.67D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.67D-04 CP: 1.00D+00 E= -2771.97619406592 Delta-E= -0.022497153426 Rises=F Damp=F DIIS: error= 3.77D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.97619406592 IErMin= 2 ErrMin= 3.77D-04 ErrMax= 3.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-04 BMatP= 1.14D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03 Coeff-Com: -0.580D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.577D-01 0.106D+01 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=6.17D-05 MaxDP=5.99D-03 DE=-2.25D-02 OVMax= 1.09D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 5.86D-05 CP: 1.00D+00 1.07D+00 E= -2771.97600956741 Delta-E= 0.000184498513 Rises=F Damp=F DIIS: error= 8.25D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.97619406592 IErMin= 2 ErrMin= 3.77D-04 ErrMax= 8.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-04 BMatP= 2.68D-04 IDIUse=3 WtCom= 2.58D-01 WtEn= 7.42D-01 Coeff-Com: -0.551D-01 0.697D+00 0.358D+00 Coeff-En: 0.000D+00 0.620D+00 0.380D+00 Coeff: -0.142D-01 0.640D+00 0.374D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.92D-05 MaxDP=6.00D-03 DE= 1.84D-04 OVMax= 9.41D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.86D-05 CP: 1.00D+00 1.09D+00 4.16D-01 E= -2771.97653784438 Delta-E= -0.000528276974 Rises=F Damp=F DIIS: error= 2.19D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.97653784438 IErMin= 4 ErrMin= 2.19D-04 ErrMax= 2.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-05 BMatP= 2.68D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 Coeff-Com: -0.216D-01 0.226D+00 0.230D+00 0.566D+00 Coeff-En: 0.000D+00 0.000D+00 0.342D-01 0.966D+00 Coeff: -0.216D-01 0.225D+00 0.230D+00 0.566D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=9.87D-06 MaxDP=1.29D-03 DE=-5.28D-04 OVMax= 2.16D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.82D-06 CP: 1.00D+00 1.09D+00 4.86D-01 6.96D-01 E= -2771.97656986869 Delta-E= -0.000032024309 Rises=F Damp=F DIIS: error= 3.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.97656986869 IErMin= 5 ErrMin= 3.07D-05 ErrMax= 3.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-06 BMatP= 4.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-02 0.548D-01 0.972D-01 0.343D+00 0.512D+00 Coeff: -0.653D-02 0.548D-01 0.972D-01 0.343D+00 0.512D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=3.38D-06 MaxDP=2.25D-04 DE=-3.20D-05 OVMax= 4.87D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.03D-06 CP: 1.00D+00 1.09D+00 5.00D-01 7.64D-01 6.73D-01 E= -2771.97657304231 Delta-E= -0.000003173624 Rises=F Damp=F DIIS: error= 9.50D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.97657304231 IErMin= 6 ErrMin= 9.50D-06 ErrMax= 9.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-07 BMatP= 4.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.797D-03 0.732D-03 0.234D-01 0.112D+00 0.267D+00 0.598D+00 Coeff: -0.797D-03 0.732D-03 0.234D-01 0.112D+00 0.267D+00 0.598D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=9.83D-05 DE=-3.17D-06 OVMax= 2.44D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.45D-07 CP: 1.00D+00 1.09D+00 5.02D-01 7.72D-01 7.20D-01 CP: 6.62D-01 E= -2771.97657325496 Delta-E= -0.000000212651 Rises=F Damp=F DIIS: error= 5.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.97657325496 IErMin= 7 ErrMin= 5.12D-06 ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-08 BMatP= 3.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-03-0.711D-02 0.139D-02 0.224D-01 0.951D-01 0.366D+00 Coeff-Com: 0.522D+00 Coeff: 0.373D-03-0.711D-02 0.139D-02 0.224D-01 0.951D-01 0.366D+00 Coeff: 0.522D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=4.61D-07 MaxDP=5.60D-05 DE=-2.13D-07 OVMax= 1.28D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.68D-07 CP: 1.00D+00 1.09D+00 5.03D-01 7.77D-01 7.27D-01 CP: 7.47D-01 5.75D-01 E= -2771.97657331034 Delta-E= -0.000000055374 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.97657331034 IErMin= 8 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-09 BMatP= 6.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-03-0.423D-02-0.146D-02 0.193D-02 0.297D-01 0.157D+00 Coeff-Com: 0.310D+00 0.506D+00 Coeff: 0.293D-03-0.423D-02-0.146D-02 0.193D-02 0.297D-01 0.157D+00 Coeff: 0.310D+00 0.506D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=1.94D-05 DE=-5.54D-08 OVMax= 4.05D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.66D-08 CP: 1.00D+00 1.09D+00 5.03D-01 7.77D-01 7.31D-01 CP: 7.47D-01 6.53D-01 7.23D-01 E= -2771.97657331616 Delta-E= -0.000000005819 Rises=F Damp=F DIIS: error= 3.99D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.97657331616 IErMin= 9 ErrMin= 3.99D-07 ErrMax= 3.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-10 BMatP= 6.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.843D-04-0.935D-03-0.956D-03-0.288D-02-0.115D-02 0.183D-01 Coeff-Com: 0.697D-01 0.250D+00 0.668D+00 Coeff: 0.843D-04-0.935D-03-0.956D-03-0.288D-02-0.115D-02 0.183D-01 Coeff: 0.697D-01 0.250D+00 0.668D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=4.52D-08 MaxDP=4.05D-06 DE=-5.82D-09 OVMax= 7.47D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.25D-08 CP: 1.00D+00 1.09D+00 5.03D-01 7.77D-01 7.32D-01 CP: 7.54D-01 6.64D-01 7.94D-01 8.32D-01 E= -2771.97657331678 Delta-E= -0.000000000620 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.97657331678 IErMin=10 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-11 BMatP= 5.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-05 0.935D-04-0.243D-03-0.151D-02-0.381D-02-0.974D-02 Coeff-Com: -0.498D-02 0.482D-01 0.289D+00 0.683D+00 Coeff: 0.322D-05 0.935D-04-0.243D-03-0.151D-02-0.381D-02-0.974D-02 Coeff: -0.498D-02 0.482D-01 0.289D+00 0.683D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=1.15D-06 DE=-6.20D-10 OVMax= 1.93D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.54D-09 CP: 1.00D+00 1.09D+00 5.03D-01 7.77D-01 7.32D-01 CP: 7.55D-01 6.69D-01 8.16D-01 8.95D-01 7.88D-01 E= -2771.97657331672 Delta-E= 0.000000000062 Rises=F Damp=F DIIS: error= 7.79D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2771.97657331678 IErMin=11 ErrMin= 7.79D-08 ErrMax= 7.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 4.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.614D-05 0.149D-03-0.568D-04-0.649D-03-0.219D-02-0.768D-02 Coeff-Com: -0.945D-02 0.604D-02 0.114D+00 0.414D+00 0.486D+00 Coeff: -0.614D-05 0.149D-03-0.568D-04-0.649D-03-0.219D-02-0.768D-02 Coeff: -0.945D-02 0.604D-02 0.114D+00 0.414D+00 0.486D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=5.49D-09 MaxDP=5.86D-07 DE= 6.18D-11 OVMax= 6.99D-07 SCF Done: E(RB3LYP) = -2771.97657332 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0072 KE= 2.752245937212D+03 PE=-1.823706921731D+04 EE= 6.834344876881D+03 Leave Link 502 at Wed Oct 22 23:51:32 2014, MaxMem= 1048576000 cpu: 1414.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 23:51:33 2014, MaxMem= 1048576000 cpu: 3.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 22 23:51:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Oct 22 23:52:23 2014, MaxMem= 1048576000 cpu: 400.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.49198656D-01 2.51455578D-01 1.20895074D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000707124 -0.001161585 0.000145812 2 6 0.000776771 -0.000753436 0.001259176 3 6 -0.000222884 -0.000029088 -0.000880133 4 6 -0.000266442 0.000109728 -0.000487502 5 6 0.000123044 -0.000110036 -0.000433122 6 1 -0.000170661 0.000209675 0.000222742 7 1 0.000276495 0.000311081 0.000001028 8 1 -0.000216266 -0.000010583 0.000379061 9 1 0.000064454 0.000037615 -0.000217116 10 8 -0.000531950 0.000770965 -0.000950357 11 8 -0.000507255 0.000699182 -0.000894658 12 8 -0.000810922 0.000496411 0.000576128 13 1 0.000496751 -0.000373255 -0.000662446 14 8 0.000137152 -0.000497339 -0.000107333 15 1 -0.000045055 0.000102733 0.000308961 16 6 -0.002038736 0.001405435 0.002433399 17 8 0.000837414 -0.002070390 -0.001799991 18 8 -0.002933268 0.001667380 -0.000047778 19 6 -0.000313137 0.000875440 0.001588474 20 1 -0.000209129 -0.000283986 0.000353235 21 1 0.000404592 0.000283762 -0.000573726 22 1 -0.000196808 0.000262558 -0.000481883 23 6 -0.000276077 -0.000723365 -0.001262507 24 6 -0.000047917 -0.001328703 0.001306869 25 6 0.000477834 0.000201355 0.000053474 26 6 -0.000139663 -0.000212301 -0.000224221 27 6 -0.000485971 -0.000407672 0.000007403 28 1 -0.000208493 0.000202409 0.000260266 29 1 0.000074441 0.000265417 -0.000316140 30 1 0.000034375 0.000471869 0.000047075 31 1 0.000524366 0.000080288 0.000848723 32 1 -0.000025486 -0.000397490 -0.000733360 33 8 -0.001129532 0.000419674 -0.000796740 34 8 0.000066562 0.003742447 0.000816094 35 8 -0.001003447 0.000127962 -0.000963660 36 1 -0.000580681 -0.000449032 0.002189716 37 8 -0.000338403 0.000223368 0.000122982 38 1 -0.000034001 -0.000240302 0.000023333 39 6 0.000678846 -0.000509265 -0.000387350 40 8 0.000290446 -0.000388465 -0.000614593 41 8 -0.000079482 0.000281490 0.002182626 42 6 0.000219630 -0.000071475 0.000218855 43 1 -0.000025392 -0.000033216 0.000030238 44 1 -0.000015584 -0.000004728 -0.000039973 45 1 -0.000101266 0.000106214 -0.000013618 46 6 0.000216489 0.000625875 -0.000045992 47 6 -0.000138971 0.000094938 0.000092697 48 6 0.000131426 -0.000569767 -0.000474575 49 6 0.001428478 0.001110505 -0.000627446 50 6 0.000098532 -0.000472944 -0.000018406 51 1 -0.000299788 -0.000409203 0.000094793 52 1 -0.000209389 0.000099279 0.000174660 53 1 0.000602688 0.000140647 0.000131185 54 1 0.000409632 -0.000336437 0.000680619 55 1 -0.000063477 0.000256141 0.000012236 56 8 0.000072786 -0.001601191 -0.000610324 57 8 0.000127727 0.000164861 0.000281551 58 1 0.000298777 -0.000040598 -0.000144041 59 8 -0.000061294 -0.000083313 -0.000297030 60 1 -0.000084979 0.000186994 0.000087035 61 8 0.001614204 -0.000665192 -0.001200236 62 1 -0.000371384 -0.000260088 -0.000052699 63 6 0.000952000 0.002405812 -0.001268115 64 8 -0.001034699 -0.001366484 0.000519109 65 8 -0.000458989 -0.001950406 0.000215399 66 6 0.000769532 0.000979683 0.000486895 67 1 -0.000296497 0.000044649 0.000160854 68 1 -0.000176060 -0.000302370 0.000191287 69 1 0.000091978 0.000040058 0.000100993 70 19 0.003144886 -0.001390196 -0.000977914 ------------------------------------------------------------------- Cartesian Forces: Max 0.003742447 RMS 0.000795652 Leave Link 716 at Wed Oct 22 23:52:23 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 0.021213260 RMS 0.002133499 Search for a local minimum. Step number 27 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21335D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 DE= -7.80D-04 DEPred=-1.25D-03 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-01 DXNew= 2.1475D+00 1.2361D+00 Trust test= 6.22D-01 RLast= 4.12D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 0 0 -1 1 0 1 0 0 -1 0 1 1 1 1 1 0 -1 ITU= 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00138 0.00312 0.00403 0.00437 0.00458 Eigenvalues --- 0.00601 0.00649 0.00810 0.00892 0.01182 Eigenvalues --- 0.01362 0.01441 0.01467 0.01480 0.01532 Eigenvalues --- 0.01566 0.01579 0.01581 0.01625 0.01651 Eigenvalues --- 0.01671 0.01729 0.01782 0.01865 0.01946 Eigenvalues --- 0.02157 0.02190 0.02253 0.02564 0.02701 Eigenvalues --- 0.02994 0.03076 0.03313 0.03409 0.03747 Eigenvalues --- 0.03812 0.04065 0.04274 0.04432 0.04475 Eigenvalues --- 0.04612 0.04677 0.04717 0.04765 0.04869 Eigenvalues --- 0.04903 0.04982 0.05091 0.05172 0.05431 Eigenvalues --- 0.05512 0.05694 0.05792 0.06011 0.06139 Eigenvalues --- 0.06361 0.06369 0.06558 0.06722 0.06810 Eigenvalues --- 0.06887 0.07063 0.07199 0.07290 0.07454 Eigenvalues --- 0.07508 0.07667 0.08212 0.08374 0.08854 Eigenvalues --- 0.09690 0.09868 0.10158 0.10281 0.10354 Eigenvalues --- 0.10610 0.10798 0.10807 0.10932 0.11008 Eigenvalues --- 0.11388 0.12533 0.12852 0.13095 0.13906 Eigenvalues --- 0.14505 0.15371 0.15605 0.15712 0.15781 Eigenvalues --- 0.15889 0.15935 0.15987 0.15993 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16010 Eigenvalues --- 0.16013 0.16043 0.16187 0.16516 0.17151 Eigenvalues --- 0.17261 0.17648 0.18329 0.18549 0.18757 Eigenvalues --- 0.19499 0.20261 0.20436 0.20668 0.21085 Eigenvalues --- 0.21855 0.22075 0.23564 0.23711 0.24088 Eigenvalues --- 0.24567 0.24783 0.24885 0.24939 0.25163 Eigenvalues --- 0.25244 0.25299 0.25551 0.25908 0.25996 Eigenvalues --- 0.26305 0.26597 0.26657 0.27079 0.27215 Eigenvalues --- 0.28267 0.29300 0.29365 0.29871 0.30745 Eigenvalues --- 0.30855 0.31406 0.31466 0.31500 0.31574 Eigenvalues --- 0.31700 0.31795 0.31829 0.31916 0.31979 Eigenvalues --- 0.32027 0.32082 0.32099 0.32943 0.33633 Eigenvalues --- 0.33979 0.34015 0.34038 0.34130 0.34215 Eigenvalues --- 0.34219 0.34280 0.34338 0.34393 0.34404 Eigenvalues --- 0.38135 0.39113 0.39264 0.40323 0.41034 Eigenvalues --- 0.41629 0.42176 0.42333 0.42696 0.43259 Eigenvalues --- 0.43721 0.44075 0.44168 0.44528 0.44890 Eigenvalues --- 0.45004 0.45231 0.45458 0.45951 0.47003 Eigenvalues --- 0.49403 0.50459 0.52450 0.53043 0.54992 Eigenvalues --- 0.56196 0.57276 0.57395 0.57556 0.57694 Eigenvalues --- 0.57916 0.58121 0.60076 0.76043 0.95773 Eigenvalues --- 0.96830 0.98456 2.22341 2.98957 RFO step: Lambda=-2.64374428D-03 EMin= 1.38218946D-03 Quartic linear search produced a step of -0.22175. Iteration 1 RMS(Cart)= 0.08976297 RMS(Int)= 0.00146507 Iteration 2 RMS(Cart)= 0.00253998 RMS(Int)= 0.00006569 Iteration 3 RMS(Cart)= 0.00000541 RMS(Int)= 0.00006558 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006558 ITry= 1 IFail=0 DXMaxC= 5.27D-01 DCOld= 1.00D+10 DXMaxT= 1.28D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53387 -0.00117 -0.00012 0.00079 0.00070 2.53457 R2 2.59695 0.00522 0.00084 -0.00216 -0.00131 2.59564 R3 2.83858 0.00165 -0.00004 0.00472 0.00467 2.84325 R4 2.89736 0.00207 0.00191 -0.00369 -0.00182 2.89554 R5 2.06302 -0.00016 -0.00037 -0.00029 -0.00066 2.06236 R6 2.72947 0.00500 -0.00028 0.00217 0.00186 2.73132 R7 2.67582 0.00358 0.00152 -0.00337 -0.00186 2.67396 R8 2.91894 -0.00119 -0.00033 -0.00208 -0.00242 2.91652 R9 2.07279 -0.00027 -0.00007 -0.00151 -0.00158 2.07121 R10 2.67136 0.00014 -0.00004 0.00145 0.00141 2.67277 R11 2.84999 -0.00297 -0.00030 0.00004 -0.00023 2.84975 R12 2.06433 -0.00022 0.00005 -0.00224 -0.00219 2.06214 R13 2.69592 0.00039 -0.00017 0.00350 0.00332 2.69924 R14 2.04426 0.00017 0.00039 -0.00291 -0.00253 2.04174 R15 2.71518 0.00229 0.00096 -0.00436 -0.00339 2.71179 R16 1.84225 0.00004 -0.00024 0.00274 0.00250 1.84475 R17 1.83255 0.00027 -0.00003 0.00160 0.00156 1.83411 R18 2.51984 -0.00129 -0.00104 0.00456 0.00352 2.52336 R19 2.30773 -0.00193 0.00015 -0.00194 -0.00179 2.30594 R20 2.72691 0.00021 0.00003 0.00165 0.00168 2.72859 R21 2.06015 0.00013 -0.00016 0.00092 0.00076 2.06091 R22 2.06395 0.00003 -0.00048 0.00134 0.00086 2.06481 R23 2.06383 -0.00045 0.00034 -0.00274 -0.00240 2.06142 R24 2.88904 0.00184 0.00039 -0.00315 -0.00277 2.88627 R25 2.07200 -0.00039 0.00013 -0.00297 -0.00284 2.06917 R26 2.72249 0.00105 0.00054 0.00091 0.00145 2.72394 R27 2.89761 -0.00341 0.00044 -0.00524 -0.00480 2.89280 R28 2.90352 -0.00100 -0.00038 -0.00179 -0.00214 2.90138 R29 2.07624 -0.00062 0.00031 -0.00396 -0.00365 2.07259 R30 2.68782 0.00091 -0.00053 0.00436 0.00385 2.69167 R31 2.67499 0.00361 0.00019 0.00878 0.00896 2.68395 R32 2.93894 0.00072 -0.00047 0.00288 0.00240 2.94134 R33 2.08089 -0.00038 0.00016 -0.00243 -0.00227 2.07863 R34 2.67020 -0.00186 -0.00055 -0.00064 -0.00120 2.66901 R35 2.92277 0.00033 0.00067 -0.00491 -0.00427 2.91850 R36 2.07653 -0.00031 0.00021 -0.00315 -0.00295 2.07358 R37 2.68068 0.00031 -0.00018 0.00231 0.00212 2.68280 R38 2.06703 -0.00095 0.00025 -0.00662 -0.00637 2.06066 R39 2.70739 0.00165 0.00029 0.00200 0.00229 2.70968 R40 1.85839 0.00003 -0.00002 0.00274 0.00272 1.86111 R41 1.83264 0.00022 -0.00005 0.00152 0.00148 1.83411 R42 2.51626 0.00026 0.00044 -0.00294 -0.00250 2.51376 R43 2.30053 0.00028 -0.00028 0.00147 0.00119 2.30171 R44 6.80167 -0.00115 -0.01210 0.05973 0.04763 6.84930 R45 2.73988 -0.00011 -0.00002 0.00065 0.00062 2.74051 R46 2.06269 0.00000 0.00002 -0.00022 -0.00020 2.06248 R47 2.06478 -0.00002 0.00003 -0.00033 -0.00030 2.06447 R48 2.05728 -0.00004 0.00004 -0.00047 -0.00044 2.05684 R49 2.91167 -0.00084 -0.00086 0.00565 0.00480 2.91647 R50 2.07982 -0.00048 -0.00006 -0.00190 -0.00196 2.07786 R51 2.68100 0.00054 -0.00001 0.00087 0.00084 2.68184 R52 2.90562 0.00032 -0.00006 0.00292 0.00287 2.90849 R53 2.95578 0.00040 0.00044 -0.00426 -0.00383 2.95196 R54 2.06939 -0.00022 0.00009 -0.00189 -0.00180 2.06759 R55 2.68535 0.00025 0.00012 -0.00019 -0.00007 2.68528 R56 2.65945 0.00031 -0.00016 0.00169 0.00153 2.66098 R57 2.91477 -0.00032 -0.00003 -0.00198 -0.00202 2.91275 R58 2.06687 -0.00026 0.00015 -0.00263 -0.00248 2.06439 R59 2.69023 0.00020 -0.00009 0.00203 0.00193 2.69216 R60 2.95255 0.00301 -0.00004 0.01191 0.01188 2.96444 R61 2.06563 -0.00032 0.00001 -0.00216 -0.00216 2.06347 R62 2.70181 0.00052 0.00008 0.00328 0.00336 2.70516 R63 2.05624 -0.00083 0.00033 -0.00515 -0.00482 2.05142 R64 1.83858 0.00028 -0.00010 0.00209 0.00199 1.84057 R65 1.83356 0.00022 -0.00013 0.00203 0.00190 1.83546 R66 1.83727 0.00000 -0.00005 0.00105 0.00100 1.83827 R67 2.49646 0.00132 0.00026 0.00043 0.00069 2.49715 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-0.01714 -0.02228 2.64674 D106 2.81595 -0.00425 -0.00377 -0.02613 -0.02986 2.78609 D107 -1.48655 0.00163 -0.00190 -0.02069 -0.02259 -1.50914 D108 0.64225 0.00043 -0.00357 -0.01695 -0.02051 0.62174 D109 0.72063 -0.00390 -0.00320 -0.02530 -0.02850 0.69213 D110 2.70132 0.00198 -0.00132 -0.01985 -0.02122 2.68009 D111 -1.45307 0.00078 -0.00300 -0.01612 -0.01914 -1.47222 D112 -1.31952 0.00095 0.00253 -0.00694 -0.00448 -1.32399 D113 2.81278 -0.00088 -0.00060 -0.00660 -0.00714 2.80564 D114 0.75789 -0.00019 0.00028 -0.00043 -0.00013 0.75776 D115 2.40504 -0.00041 0.00018 -0.00801 -0.00786 2.39718 D116 -1.80611 -0.00073 0.00054 -0.00587 -0.00529 -1.81140 D117 0.32128 0.00107 0.00166 0.00056 0.00220 0.32347 D118 3.11142 0.00367 0.00043 0.01007 0.01055 3.12197 D119 -0.03290 0.00135 -0.00025 -0.00137 -0.00164 -0.03454 D120 -1.68706 -0.00464 -0.00266 0.01157 0.00889 -1.67817 D121 -1.00728 0.00005 -0.00078 0.00580 0.00502 -1.00226 D122 1.10322 -0.00006 -0.00081 0.00450 0.00369 1.10691 D123 -3.09368 0.00000 -0.00077 0.00491 0.00414 -3.08954 D124 -2.77996 0.00259 0.00537 0.01029 0.01566 -2.76430 D125 1.44427 -0.00095 0.00436 -0.01306 -0.00867 1.43560 D126 -0.69376 0.00005 0.00378 -0.00073 0.00304 -0.69071 D127 1.40471 0.00262 0.00439 0.01442 0.01881 1.42352 D128 -0.65425 -0.00091 0.00338 -0.00892 -0.00552 -0.65977 D129 -2.79228 0.00009 0.00280 0.00340 0.00620 -2.78608 D130 -0.79442 0.00219 0.00398 0.01329 0.01727 -0.77715 D131 -2.85338 -0.00134 0.00297 -0.01005 -0.00706 -2.86044 D132 1.29178 -0.00034 0.00239 0.00227 0.00466 1.29643 D133 1.32109 0.00126 -0.00123 0.01150 0.01027 1.33137 D134 -0.78080 0.00089 -0.00171 0.01413 0.01243 -0.76838 D135 -2.80919 -0.00069 -0.00431 0.02102 0.01671 -2.79248 D136 2.35369 0.00001 -0.00520 0.02719 0.02196 2.37565 D137 -0.84885 0.00130 -0.00502 0.09643 0.09146 -0.75739 D138 -1.87596 -0.00046 -0.00672 0.03068 0.02393 -1.85202 D139 1.20469 0.00083 -0.00653 0.09993 0.09343 1.29812 D140 0.21059 0.00037 -0.00426 0.02408 0.01978 0.23037 D141 -2.99195 0.00166 -0.00407 0.09333 0.08928 -2.90267 D142 1.68741 -0.00023 0.00023 -0.00232 -0.00209 1.68532 D143 -0.36950 0.00004 0.00028 -0.00112 -0.00084 -0.37034 D144 -2.40159 -0.00009 -0.00005 -0.00257 -0.00263 -2.40421 D145 -0.33056 -0.00033 0.00131 -0.00462 -0.00329 -0.33385 D146 -2.38747 -0.00007 0.00136 -0.00342 -0.00204 -2.38950 D147 1.86363 -0.00020 0.00103 -0.00487 -0.00382 1.85980 D148 -2.41928 -0.00036 0.00033 -0.00360 -0.00327 -2.42255 D149 1.80700 -0.00009 0.00038 -0.00240 -0.00202 1.80498 D150 -0.22509 -0.00023 0.00004 -0.00385 -0.00381 -0.22890 D151 -0.76433 -0.00022 -0.00129 -0.00265 -0.00394 -0.76827 D152 -2.85539 -0.00027 -0.00049 -0.00391 -0.00439 -2.85978 D153 1.36684 0.00006 0.00025 -0.00874 -0.00849 1.35835 D154 -0.65913 -0.00005 0.00095 -0.00137 -0.00043 -0.65956 D155 1.51205 -0.00006 0.00119 -0.00361 -0.00242 1.50963 D156 -2.79807 -0.00022 0.00036 0.00182 0.00219 -2.79588 D157 0.89009 0.00058 0.00063 0.00552 0.00615 0.89624 D158 2.99605 0.00033 0.00069 -0.00023 0.00046 2.99651 D159 -1.28361 -0.00078 0.00087 -0.01094 -0.01004 -1.29365 D160 2.96731 0.00044 0.00058 0.00438 0.00496 2.97227 D161 -1.20991 0.00018 0.00065 -0.00137 -0.00073 -1.21064 D162 0.79362 -0.00092 0.00082 -0.01208 -0.01124 0.78238 D163 -1.31328 0.00041 0.00002 0.00979 0.00981 -1.30347 D164 0.79268 0.00016 0.00008 0.00404 0.00412 0.79680 D165 2.79621 -0.00095 0.00026 -0.00667 -0.00638 2.78983 D166 -0.65662 0.00003 -0.00030 0.00672 0.00642 -0.65020 D167 1.53786 0.00002 -0.00039 0.00532 0.00492 1.54278 D168 -2.72549 -0.00011 -0.00076 0.00779 0.00704 -2.71844 D169 -2.40932 0.00151 -0.00161 -0.00572 -0.00732 -2.41664 D170 -0.38493 -0.00010 -0.00295 0.00269 -0.00027 -0.38520 D171 1.74872 -0.00022 -0.00249 -0.00983 -0.01233 1.73640 D172 1.78606 0.00161 -0.00138 0.00284 0.00147 1.78753 D173 -2.47273 0.00000 -0.00273 0.01124 0.00852 -2.46421 D174 -0.33908 -0.00012 -0.00227 -0.00127 -0.00353 -0.34261 D175 -0.24680 0.00108 -0.00158 -0.00162 -0.00317 -0.24998 D176 1.77759 -0.00054 -0.00292 0.00679 0.00387 1.78147 D177 -2.37194 -0.00066 -0.00246 -0.00573 -0.00818 -2.38012 D178 1.60186 0.00050 -0.00166 0.03041 0.02874 1.63060 D179 -0.59022 0.00041 -0.00144 0.02340 0.02196 -0.56827 D180 -2.65972 -0.00021 -0.00172 0.01832 0.01661 -2.64311 D181 0.00445 0.00099 -0.00450 0.05730 0.05271 0.05716 D182 -3.07528 -0.00032 -0.00462 -0.01328 -0.01780 -3.09309 D183 -1.13304 -0.00038 0.00947 -0.04759 -0.03813 -1.17117 D184 1.00567 -0.00025 0.01006 -0.05002 -0.03996 0.96571 D185 3.07624 -0.00013 0.00966 -0.04677 -0.03710 3.03913 Item Value Threshold Converged? Maximum Force 0.021213 0.000450 NO RMS Force 0.002133 0.000300 NO Maximum Displacement 0.527421 0.001800 NO RMS Displacement 0.089748 0.001200 NO Predicted change in Energy=-1.677276D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:52:23 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 -4.354213 0.602245 1.284725 2 6 0 -2.989997 -1.264623 0.470931 3 6 0 -4.150293 -1.542146 -0.490574 4 6 0 -5.495174 -1.304995 0.228459 5 6 0 -5.497382 0.086872 0.808839 6 1 0 -4.094153 -2.603746 -0.757314 7 1 0 -6.271865 -1.396277 -0.532608 8 1 0 -6.405535 0.672121 0.799158 9 1 0 -2.870147 -2.104912 1.156936 10 8 0 -3.168228 -0.090565 1.294868 11 8 0 -1.750551 -0.964998 -0.142439 12 8 0 -4.135694 -0.770769 -1.675984 13 1 0 -3.452647 -0.073449 -1.663335 14 8 0 -5.782692 -2.305368 1.206644 15 1 0 -5.360597 -2.057184 2.044648 16 6 0 -4.104723 2.017302 1.730985 17 8 0 -5.063486 2.764688 2.283450 18 8 0 -3.002846 2.513263 1.560961 19 6 0 -6.276736 2.270614 2.890726 20 1 0 -6.438883 2.903124 3.764232 21 1 0 -7.114782 2.395720 2.200862 22 1 0 -6.184538 1.226527 3.192965 23 6 0 -0.241746 -0.707860 -1.909705 24 6 0 1.143720 -1.293367 0.004520 25 6 0 0.964559 -2.706663 -0.567996 26 6 0 -0.527914 -2.964444 -0.926788 27 6 0 -1.267741 -1.661327 -1.300581 28 1 0 0.314897 -1.219100 -2.701988 29 1 0 1.252730 -3.411625 0.225667 30 1 0 -0.515575 -3.608305 -1.815235 31 1 0 -2.086439 -1.857651 -1.993607 32 1 0 0.576091 -1.237643 0.941316 33 8 0 0.667547 -0.280251 -0.876209 34 8 0 2.490652 -1.036972 0.374984 35 8 0 1.738180 -2.894437 -1.734642 36 1 0 2.687711 -2.893595 -1.473244 37 8 0 -1.261762 -3.550841 0.137679 38 1 0 -1.024624 -4.490116 0.197123 39 6 0 -0.840667 0.578901 -2.483211 40 8 0 0.094727 1.280771 -3.117173 41 8 0 -2.001433 0.929473 -2.367961 42 6 0 -0.336489 2.519346 -3.736130 43 1 0 -1.138047 2.319442 -4.449391 44 1 0 -0.690203 3.217433 -2.973860 45 1 0 0.546264 2.908825 -4.239856 46 6 0 4.083944 0.700211 0.669229 47 6 0 6.261356 -0.065495 0.182361 48 6 0 5.743575 -0.314133 -1.270313 49 6 0 4.333348 -0.936251 -1.265934 50 6 0 3.317756 -0.137986 -0.375876 51 1 0 4.431109 1.640105 0.216354 52 1 0 6.405831 -1.028182 -1.765235 53 1 0 3.980349 -0.941474 -2.299231 54 1 0 2.700280 0.508990 -0.991181 55 1 0 6.900330 -0.888477 0.516300 56 8 0 5.199513 -0.048415 1.126505 57 8 0 6.922474 1.174254 0.276057 58 1 0 7.428662 1.314404 -0.544178 59 8 0 5.789880 0.867165 -2.065274 60 1 0 5.556195 1.634441 -1.517489 61 8 0 4.418431 -2.311833 -0.878949 62 1 0 4.276086 -2.352680 0.082482 63 6 0 3.130321 1.161917 1.785596 64 8 0 3.417986 1.125237 3.074817 65 8 0 2.031940 1.581030 1.445404 66 6 0 4.673698 0.720015 3.683232 67 1 0 4.847610 -0.342816 3.526324 68 1 0 5.502642 1.301011 3.280467 69 1 0 4.534260 0.934609 4.742401 70 19 0 -0.627774 1.467439 1.024229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1488134 0.0514158 0.0471418 Leave Link 202 at Wed Oct 22 23:52:23 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5856.1274802212 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 Wed Oct 22 23:52:24 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.65D-04 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= 651 652 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:52:25 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:52:25 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0081-185347/Gau-62841.chk" B after Tr= 0.001612 -0.015233 0.016354 Rot= 0.999998 -0.002152 -0.000306 0.000163 Ang= -0.25 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -2771.80327702157 Leave Link 401 at Wed Oct 22 23:52:37 2014, MaxMem= 1048576000 cpu: 90.3 (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= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.95283843728 DIIS: error= 3.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.95283843728 IErMin= 1 ErrMin= 3.24D-03 ErrMax= 3.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-02 BMatP= 1.30D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.24D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.910 Goal= None Shift= 0.000 GapD= 0.910 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.99D-04 MaxDP=1.83D-02 OVMax= 2.17D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.99D-04 CP: 1.00D+00 E= -2771.97643337494 Delta-E= -0.023594937662 Rises=F Damp=F DIIS: error= 3.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.97643337494 IErMin= 2 ErrMin= 3.43D-04 ErrMax= 3.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-04 BMatP= 1.30D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03 Coeff-Com: -0.365D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.363D-01 0.104D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=7.39D-05 MaxDP=6.23D-03 DE=-2.36D-02 OVMax= 1.03D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 7.27D-05 CP: 9.99D-01 1.04D+00 E= -2771.97603219948 Delta-E= 0.000401175465 Rises=F Damp=F DIIS: error= 7.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.97643337494 IErMin= 2 ErrMin= 3.43D-04 ErrMax= 7.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-03 BMatP= 3.97D-04 IDIUse=3 WtCom= 2.73D-01 WtEn= 7.27D-01 Coeff-Com: -0.491D-01 0.682D+00 0.367D+00 Coeff-En: 0.000D+00 0.663D+00 0.337D+00 Coeff: -0.134D-01 0.668D+00 0.345D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=4.53D-05 MaxDP=5.57D-03 DE= 4.01D-04 OVMax= 7.82D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.87D-05 CP: 9.99D-01 1.07D+00 4.40D-01 E= -2771.97687500175 Delta-E= -0.000842802268 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.97687500175 IErMin= 4 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-05 BMatP= 3.97D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: -0.225D-01 0.255D+00 0.184D+00 0.584D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.225D-01 0.255D+00 0.183D+00 0.585D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=7.94D-04 DE=-8.43D-04 OVMax= 1.66D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.80D-06 CP: 9.99D-01 1.07D+00 4.57D-01 6.44D-01 E= -2771.97689458701 Delta-E= -0.000019585261 Rises=F Damp=F DIIS: error= 6.10D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.97689458701 IErMin= 5 ErrMin= 6.10D-05 ErrMax= 6.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-06 BMatP= 3.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-02 0.598D-01 0.594D-01 0.361D+00 0.526D+00 Coeff: -0.656D-02 0.598D-01 0.594D-01 0.361D+00 0.526D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=2.85D-04 DE=-1.96D-05 OVMax= 5.25D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.19D-06 CP: 9.99D-01 1.07D+00 4.59D-01 7.43D-01 6.81D-01 E= -2771.97689985740 Delta-E= -0.000005270389 Rises=F Damp=F DIIS: error= 9.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.97689985740 IErMin= 6 ErrMin= 9.40D-06 ErrMax= 9.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-07 BMatP= 7.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.931D-03 0.321D-02 0.106D-01 0.113D+00 0.243D+00 0.631D+00 Coeff: -0.931D-03 0.321D-02 0.106D-01 0.113D+00 0.243D+00 0.631D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=5.41D-05 DE=-5.27D-06 OVMax= 1.07D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.80D-07 CP: 9.99D-01 1.07D+00 4.64D-01 7.58D-01 7.09D-01 CP: 7.29D-01 E= -2771.97690007890 Delta-E= -0.000000221504 Rises=F Damp=F DIIS: error= 3.95D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.97690007890 IErMin= 7 ErrMin= 3.95D-06 ErrMax= 3.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-08 BMatP= 3.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-03-0.581D-02-0.122D-02 0.189D-01 0.697D-01 0.328D+00 Coeff-Com: 0.591D+00 Coeff: 0.271D-03-0.581D-02-0.122D-02 0.189D-01 0.697D-01 0.328D+00 Coeff: 0.591D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=3.15D-05 DE=-2.22D-07 OVMax= 4.03D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.46D-07 CP: 9.99D-01 1.07D+00 4.64D-01 7.58D-01 7.20D-01 CP: 7.84D-01 6.43D-01 E= -2771.97690011070 Delta-E= -0.000000031803 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.97690011070 IErMin= 8 ErrMin= 2.43D-06 ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-09 BMatP= 4.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.381D-02-0.162D-02 0.149D-02 0.210D-01 0.142D+00 Coeff-Com: 0.363D+00 0.477D+00 Coeff: 0.239D-03-0.381D-02-0.162D-02 0.149D-02 0.210D-01 0.142D+00 Coeff: 0.363D+00 0.477D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=1.85D-05 DE=-3.18D-08 OVMax= 2.20D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.92D-08 CP: 9.99D-01 1.07D+00 4.64D-01 7.58D-01 7.22D-01 CP: 7.93D-01 6.96D-01 6.30D-01 E= -2771.97690011657 Delta-E= -0.000000005870 Rises=F Damp=F DIIS: error= 8.78D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.97690011657 IErMin= 9 ErrMin= 8.78D-07 ErrMax= 8.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-10 BMatP= 7.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.997D-04-0.133D-02-0.764D-03-0.222D-02 0.925D-03 0.288D-01 Coeff-Com: 0.118D+00 0.289D+00 0.567D+00 Coeff: 0.997D-04-0.133D-02-0.764D-03-0.222D-02 0.925D-03 0.288D-01 Coeff: 0.118D+00 0.289D+00 0.567D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.27D-08 MaxDP=4.73D-06 DE=-5.87D-09 OVMax= 7.87D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.62D-08 CP: 9.99D-01 1.07D+00 4.64D-01 7.59D-01 7.22D-01 CP: 7.97D-01 7.17D-01 6.94D-01 6.95D-01 E= -2771.97690011687 Delta-E= -0.000000000302 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.97690011687 IErMin=10 ErrMin= 2.77D-07 ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 9.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-04-0.128D-03-0.152D-03-0.135D-02-0.254D-02-0.528D-02 Coeff-Com: 0.114D-01 0.874D-01 0.307D+00 0.604D+00 Coeff: 0.168D-04-0.128D-03-0.152D-03-0.135D-02-0.254D-02-0.528D-02 Coeff: 0.114D-01 0.874D-01 0.307D+00 0.604D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=1.57D-06 DE=-3.02D-10 OVMax= 2.09D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 9.99D-01 1.07D+00 4.64D-01 7.59D-01 7.23D-01 CP: 7.96D-01 7.19D-01 7.17D-01 7.74D-01 7.28D-01 E= -2771.97690011709 Delta-E= -0.000000000218 Rises=F Damp=F DIIS: error= 7.42D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.97690011709 IErMin=11 ErrMin= 7.42D-08 ErrMax= 7.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-05 0.700D-04-0.384D-05-0.519D-03-0.151D-02-0.595D-02 Coeff-Com: -0.594D-02 0.187D-01 0.112D+00 0.338D+00 0.545D+00 Coeff: -0.100D-05 0.700D-04-0.384D-05-0.519D-03-0.151D-02-0.595D-02 Coeff: -0.594D-02 0.187D-01 0.112D+00 0.338D+00 0.545D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=5.90D-09 MaxDP=5.08D-07 DE=-2.18D-10 OVMax= 7.81D-07 SCF Done: E(RB3LYP) = -2771.97690012 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0072 KE= 2.752157473111D+03 PE=-1.819240916861D+04 EE= 6.812147315163D+03 Leave Link 502 at Wed Oct 22 23:55:33 2014, MaxMem= 1048576000 cpu: 1405.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 23:55:33 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 Wed Oct 22 23:55:33 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Wed Oct 22 23:56:23 2014, MaxMem= 1048576000 cpu: 397.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.18146018D-01 2.97271822D-01 1.20175397D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000802455 0.000398404 -0.000565194 2 6 -0.000279189 0.000589630 0.001660274 3 6 0.000253600 0.000961060 -0.000561879 4 6 0.000007143 0.000365580 0.001301201 5 6 0.000374575 -0.000279085 -0.000296668 6 1 0.000097098 -0.000527541 -0.000360481 7 1 -0.000678432 0.000034312 -0.000235768 8 1 -0.001134420 0.000650313 0.000377220 9 1 -0.000342409 -0.000204777 -0.000082521 10 8 -0.000455180 -0.000518893 -0.001233635 11 8 0.000868940 0.001008383 -0.000111266 12 8 -0.000564096 -0.000186960 0.000781376 13 1 0.000024896 -0.000911917 0.000689808 14 8 0.000593042 -0.000075699 -0.000388548 15 1 -0.000330216 0.000201201 -0.000673622 16 6 -0.002725703 0.000450822 0.003627714 17 8 0.000827321 -0.002021463 -0.001256791 18 8 0.000928783 0.001222187 -0.001037010 19 6 0.000661845 0.000405342 -0.000161232 20 1 0.000193955 -0.000154770 0.000256664 21 1 0.000459829 -0.000323698 -0.000983886 22 1 0.000485385 -0.000223752 -0.000054282 23 6 -0.000012831 -0.001337436 -0.000304340 24 6 -0.000912913 -0.000689573 0.000779137 25 6 0.000681559 0.000383008 0.000536837 26 6 0.000207409 0.000201652 0.000111776 27 6 0.000710121 0.000409832 0.001895849 28 1 0.000366846 -0.000294059 -0.000298863 29 1 -0.000126228 -0.000554951 0.000382948 30 1 0.000209883 -0.000830309 -0.000268200 31 1 -0.000848873 -0.000231203 -0.001059918 32 1 -0.000096278 0.000588489 0.000967136 33 8 0.002505637 0.001239165 0.000355556 34 8 0.001057699 -0.001242596 -0.003327127 35 8 0.001647623 -0.000242953 0.000576988 36 1 -0.000936274 0.000666512 -0.001628344 37 8 0.001564553 -0.001416848 -0.000489730 38 1 -0.000084694 0.000384142 -0.000076654 39 6 0.000897788 -0.000398865 0.000811692 40 8 -0.000693052 0.000470718 -0.001167262 41 8 0.001077555 0.001537650 -0.000020332 42 6 0.000094013 -0.000081031 0.000122210 43 1 -0.000034756 0.000052968 -0.000053468 44 1 -0.000040383 0.000090717 0.000003902 45 1 0.000082160 0.000024775 -0.000032393 46 6 0.000700332 0.002340869 0.001018851 47 6 -0.000105980 0.000654319 -0.000191568 48 6 -0.000419805 0.001283137 0.000452309 49 6 -0.001009480 -0.000263618 -0.000382307 50 6 -0.000891669 -0.000632625 0.001889195 51 1 0.000074054 0.000098279 -0.000798757 52 1 0.000146182 -0.000210606 -0.000633423 53 1 -0.000434013 0.000114094 -0.000385198 54 1 -0.000915490 0.000730523 -0.001237374 55 1 0.000281360 0.000009759 0.000487350 56 8 0.000284863 -0.000684039 -0.000257516 57 8 0.000675757 0.000104628 0.000853456 58 1 -0.000353148 -0.000391163 0.000675741 59 8 -0.000404204 -0.000229384 -0.000755225 60 1 0.000196123 -0.000934673 -0.000283757 61 8 -0.003323744 0.000513540 0.001709526 62 1 0.000847877 0.000272980 0.000227610 63 6 -0.004012092 -0.006804900 -0.000657970 64 8 0.001046933 0.000472767 0.001134624 65 8 0.000252520 0.002700657 -0.000671704 66 6 -0.000015613 0.001065182 -0.000780527 67 1 -0.000055553 -0.000265791 0.000109569 68 1 0.000369946 -0.000049737 -0.000081730 69 1 -0.000158993 0.000339800 -0.000023083 70 19 -0.000161950 0.000177517 0.000073036 ------------------------------------------------------------------- Cartesian Forces: Max 0.006804900 RMS 0.001024719 Leave Link 716 at Wed Oct 22 23:56:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007148576 RMS 0.001164216 Search for a local minimum. Step number 28 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11642D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 28 DE= -3.27D-04 DEPred=-1.68D-03 R= 1.95D-01 Trust test= 1.95D-01 RLast= 4.11D-01 DXMaxT set to 1.28D+00 ITU= 0 1 1 1 0 0 -1 1 0 1 0 0 -1 0 1 1 1 1 1 0 ITU= -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.00311 0.00407 0.00438 0.00475 Eigenvalues --- 0.00598 0.00651 0.00813 0.00907 0.01192 Eigenvalues --- 0.01364 0.01448 0.01480 0.01492 0.01536 Eigenvalues --- 0.01564 0.01575 0.01582 0.01622 0.01652 Eigenvalues --- 0.01671 0.01728 0.01779 0.01866 0.01943 Eigenvalues --- 0.02147 0.02191 0.02256 0.02580 0.02801 Eigenvalues --- 0.03007 0.03299 0.03343 0.03650 0.03796 Eigenvalues --- 0.03883 0.04112 0.04266 0.04461 0.04534 Eigenvalues --- 0.04596 0.04667 0.04704 0.04807 0.04859 Eigenvalues --- 0.04906 0.05016 0.05113 0.05185 0.05401 Eigenvalues --- 0.05528 0.05691 0.05791 0.06016 0.06159 Eigenvalues --- 0.06364 0.06404 0.06582 0.06727 0.06844 Eigenvalues --- 0.06928 0.07096 0.07203 0.07265 0.07482 Eigenvalues --- 0.07540 0.07644 0.08184 0.08488 0.08881 Eigenvalues --- 0.09670 0.09867 0.10126 0.10300 0.10366 Eigenvalues --- 0.10615 0.10797 0.10802 0.10922 0.11027 Eigenvalues --- 0.11440 0.12482 0.12806 0.13087 0.14055 Eigenvalues --- 0.14504 0.15389 0.15602 0.15672 0.15771 Eigenvalues --- 0.15887 0.15949 0.15982 0.15993 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16010 Eigenvalues --- 0.16020 0.16049 0.16215 0.16575 0.17217 Eigenvalues --- 0.17317 0.17944 0.18238 0.18527 0.18750 Eigenvalues --- 0.19946 0.20344 0.20479 0.20670 0.21286 Eigenvalues --- 0.21755 0.22047 0.23587 0.23709 0.24194 Eigenvalues --- 0.24592 0.24782 0.24832 0.24930 0.25175 Eigenvalues --- 0.25237 0.25328 0.25817 0.25938 0.26148 Eigenvalues --- 0.26497 0.26642 0.26865 0.27041 0.27853 Eigenvalues --- 0.28708 0.29053 0.29351 0.30454 0.30866 Eigenvalues --- 0.31174 0.31411 0.31482 0.31532 0.31663 Eigenvalues --- 0.31718 0.31785 0.31848 0.31937 0.31980 Eigenvalues --- 0.32027 0.32084 0.32474 0.32982 0.33877 Eigenvalues --- 0.33999 0.34019 0.34109 0.34176 0.34213 Eigenvalues --- 0.34218 0.34338 0.34387 0.34401 0.34882 Eigenvalues --- 0.38244 0.39047 0.39252 0.40346 0.41077 Eigenvalues --- 0.41650 0.42281 0.42562 0.42839 0.43271 Eigenvalues --- 0.43769 0.44125 0.44184 0.44582 0.44922 Eigenvalues --- 0.45050 0.45229 0.45459 0.45979 0.46998 Eigenvalues --- 0.49443 0.52227 0.52876 0.54819 0.55008 Eigenvalues --- 0.56194 0.57317 0.57404 0.57589 0.57734 Eigenvalues --- 0.57935 0.58120 0.61732 0.75757 0.95743 Eigenvalues --- 0.96830 0.98519 2.11236 2.80722 RFO step: Lambda=-8.85930872D-04 EMin= 1.56673223D-03 Quartic linear search produced a step of -0.43755. Iteration 1 RMS(Cart)= 0.07125335 RMS(Int)= 0.00111314 Iteration 2 RMS(Cart)= 0.00258575 RMS(Int)= 0.00006288 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00006285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006285 ITry= 1 IFail=0 DXMaxC= 5.77D-01 DCOld= 1.00D+10 DXMaxT= 1.28D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53457 0.00037 -0.00031 0.00089 0.00057 2.53514 R2 2.59564 -0.00081 0.00057 -0.00006 0.00051 2.59615 R3 2.84325 -0.00031 -0.00204 0.00354 0.00150 2.84475 R4 2.89554 0.00036 0.00080 -0.00039 0.00041 2.89595 R5 2.06236 0.00007 0.00029 0.00024 0.00053 2.06288 R6 2.73132 -0.00104 -0.00081 0.00044 -0.00036 2.73096 R7 2.67396 0.00105 0.00081 0.00007 0.00088 2.67484 R8 2.91652 0.00037 0.00106 -0.00080 0.00026 2.91678 R9 2.07121 0.00060 0.00069 0.00060 0.00129 2.07250 R10 2.67277 -0.00183 -0.00062 -0.00187 -0.00249 2.67028 R11 2.84975 0.00003 0.00010 -0.00079 -0.00069 2.84906 R12 2.06214 0.00065 0.00096 0.00029 0.00125 2.06339 R13 2.69924 -0.00088 -0.00145 0.00000 -0.00146 2.69778 R14 2.04174 0.00131 0.00110 0.00096 0.00206 2.04380 R15 2.71179 0.00098 0.00148 -0.00025 0.00123 2.71302 R16 1.84475 -0.00062 -0.00109 0.00040 -0.00069 1.84406 R17 1.83411 -0.00067 -0.00068 -0.00028 -0.00097 1.83315 R18 2.52336 -0.00409 -0.00154 -0.00326 -0.00480 2.51855 R19 2.30594 0.00148 0.00078 -0.00039 0.00039 2.30633 R20 2.72859 -0.00183 -0.00074 -0.00174 -0.00248 2.72611 R21 2.06091 0.00009 -0.00033 0.00062 0.00029 2.06119 R22 2.06481 0.00023 -0.00038 0.00069 0.00031 2.06512 R23 2.06142 0.00023 0.00105 -0.00105 0.00001 2.06143 R24 2.88627 0.00089 0.00121 0.00160 0.00280 2.88907 R25 2.06917 0.00054 0.00124 -0.00055 0.00069 2.06986 R26 2.72394 -0.00156 -0.00064 0.00077 0.00014 2.72408 R27 2.89280 0.00119 0.00210 0.00043 0.00253 2.89534 R28 2.90138 -0.00086 0.00094 -0.00137 -0.00043 2.90095 R29 2.07259 0.00091 0.00160 -0.00018 0.00142 2.07401 R30 2.69167 -0.00199 -0.00169 0.00065 -0.00102 2.69065 R31 2.68395 -0.00654 -0.00392 -0.00002 -0.00394 2.68000 R32 2.94134 -0.00105 -0.00105 -0.00100 -0.00205 2.93929 R33 2.07863 0.00060 0.00099 -0.00003 0.00096 2.07959 R34 2.66901 0.00120 0.00052 -0.00094 -0.00042 2.66859 R35 2.91850 0.00235 0.00187 0.00150 0.00335 2.92185 R36 2.07358 0.00071 0.00129 -0.00002 0.00127 2.07485 R37 2.68280 -0.00076 -0.00093 -0.00021 -0.00113 2.68167 R38 2.06066 0.00135 0.00279 -0.00071 0.00207 2.06274 R39 2.70968 -0.00484 -0.00100 -0.00167 -0.00267 2.70701 R40 1.86111 -0.00134 -0.00119 -0.00036 -0.00155 1.85956 R41 1.83411 -0.00040 -0.00065 -0.00003 -0.00068 1.83343 R42 2.51376 0.00043 0.00109 -0.00078 0.00031 2.51407 R43 2.30171 -0.00059 -0.00052 0.00036 -0.00016 2.30155 R44 6.84930 0.00010 -0.02084 0.03328 0.01244 6.86174 R45 2.74051 0.00002 -0.00027 0.00041 0.00013 2.74064 R46 2.06248 0.00005 0.00009 -0.00002 0.00006 2.06255 R47 2.06447 0.00007 0.00013 -0.00010 0.00004 2.06451 R48 2.05684 0.00009 0.00019 -0.00004 0.00015 2.05699 R49 2.91647 -0.00254 -0.00210 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0.00472 -0.00345 0.00127 -1.75853 D87 2.52214 0.00153 0.00704 -0.00947 -0.00244 2.51970 D88 1.89712 -0.00168 -0.01714 0.00124 -0.01587 1.88125 D89 -2.35024 0.00015 -0.01118 0.00454 -0.00663 -2.35686 D90 -0.30972 -0.00121 -0.01172 0.00719 -0.00456 -0.31429 D91 0.49957 -0.00013 -0.00607 -0.00843 -0.01450 0.48507 D92 2.54440 0.00008 -0.00471 -0.00874 -0.01345 2.53095 D93 -1.59852 -0.00085 -0.00785 -0.00962 -0.01747 -1.61600 D94 2.53572 -0.00009 -0.00564 -0.00493 -0.01057 2.52515 D95 -1.70264 0.00012 -0.00428 -0.00524 -0.00952 -1.71216 D96 0.43762 -0.00081 -0.00742 -0.00612 -0.01354 0.42408 D97 -1.63585 0.00039 -0.00493 -0.00465 -0.00958 -1.64543 D98 0.40898 0.00060 -0.00357 -0.00496 -0.00853 0.40044 D99 2.54924 -0.00033 -0.00671 -0.00585 -0.01255 2.53669 D100 1.19425 0.00019 0.00631 -0.00768 -0.00138 1.19287 D101 -2.96414 -0.00102 0.00243 -0.00786 -0.00542 -2.96956 D102 -0.88981 -0.00066 0.00214 -0.00662 -0.00448 -0.89429 D103 -1.47209 0.00164 0.01384 0.01160 0.02544 -1.44666 D104 0.51587 0.00084 0.01066 0.01267 0.02332 0.53918 D105 2.64674 0.00055 0.00975 0.01120 0.02094 2.66768 D106 2.78609 0.00103 0.01307 0.01364 0.02672 2.81280 D107 -1.50914 0.00023 0.00988 0.01471 0.02460 -1.48454 D108 0.62174 -0.00005 0.00897 0.01324 0.02222 0.64395 D109 0.69213 0.00062 0.01247 0.01212 0.02459 0.71673 D110 2.68009 -0.00018 0.00929 0.01319 0.02247 2.70256 D111 -1.47222 -0.00047 0.00838 0.01172 0.02009 -1.45213 D112 -1.32399 -0.00019 0.00196 -0.00288 -0.00093 -1.32492 D113 2.80564 0.00057 0.00312 -0.00185 0.00129 2.80693 D114 0.75776 -0.00043 0.00006 -0.00450 -0.00445 0.75331 D115 2.39718 -0.00189 0.00344 -0.00689 -0.00347 2.39371 D116 -1.81140 -0.00081 0.00231 -0.00719 -0.00487 -1.81627 D117 0.32347 -0.00180 -0.00096 -0.00696 -0.00791 0.31557 D118 3.12197 -0.00025 -0.00462 0.00693 0.00228 3.12425 D119 -0.03454 -0.00016 0.00072 -0.00069 0.00003 -0.03451 D120 -1.67817 0.00064 -0.00389 0.01022 0.00636 -1.67181 D121 -1.00226 -0.00004 -0.00220 0.00283 0.00064 -1.00162 D122 1.10691 0.00002 -0.00162 0.00232 0.00071 1.10761 D123 -3.08954 -0.00001 -0.00181 0.00253 0.00072 -3.08882 D124 -2.76430 -0.00180 -0.00685 -0.00169 -0.00854 -2.77284 D125 1.43560 0.00112 0.00379 -0.00062 0.00317 1.43877 D126 -0.69071 -0.00026 -0.00133 -0.00268 -0.00402 -0.69473 D127 1.42352 -0.00179 -0.00823 -0.00731 -0.01553 1.40799 D128 -0.65977 0.00113 0.00242 -0.00624 -0.00382 -0.66359 D129 -2.78608 -0.00025 -0.00271 -0.00830 -0.01100 -2.79708 D130 -0.77715 -0.00193 -0.00756 0.00013 -0.00743 -0.78459 D131 -2.86044 0.00099 0.00309 0.00120 0.00428 -2.85616 D132 1.29643 -0.00039 -0.00204 -0.00086 -0.00290 1.29353 D133 1.33137 -0.00060 -0.00450 0.00480 0.00030 1.33166 D134 -0.76838 -0.00025 -0.00544 0.00455 -0.00089 -0.76926 D135 -2.79248 -0.00226 -0.00731 -0.00584 -0.01316 -2.80565 D136 2.37565 0.00126 -0.00961 0.11090 0.10129 2.47694 D137 -0.75739 -0.00140 -0.04002 0.05697 0.01698 -0.74041 D138 -1.85202 0.00081 -0.01047 0.10917 0.09868 -1.75335 D139 1.29812 -0.00185 -0.04088 0.05524 0.01437 1.31249 D140 0.23037 0.00259 -0.00866 0.12067 0.11199 0.34237 D141 -2.90267 -0.00007 -0.03906 0.06674 0.02768 -2.87499 D142 1.68532 0.00018 0.00092 -0.00056 0.00035 1.68567 D143 -0.37034 -0.00006 0.00037 0.00232 0.00268 -0.36765 D144 -2.40421 -0.00030 0.00115 0.00108 0.00223 -2.40199 D145 -0.33385 0.00094 0.00144 0.00318 0.00462 -0.32922 D146 -2.38950 0.00070 0.00089 0.00606 0.00696 -2.38254 D147 1.85980 0.00046 0.00167 0.00482 0.00650 1.86631 D148 -2.42255 0.00044 0.00143 -0.00136 0.00007 -2.42249 D149 1.80498 0.00020 0.00088 0.00152 0.00240 1.80738 D150 -0.22890 -0.00004 0.00167 0.00028 0.00195 -0.22695 D151 -0.76827 -0.00048 0.00172 -0.00306 -0.00135 -0.76962 D152 -2.85978 0.00006 0.00192 -0.00121 0.00070 -2.85908 D153 1.35835 0.00129 0.00372 0.00419 0.00789 1.36624 D154 -0.65956 -0.00038 0.00019 -0.00316 -0.00296 -0.66252 D155 1.50963 0.00043 0.00106 -0.00157 -0.00052 1.50911 D156 -2.79588 -0.00037 -0.00096 -0.00627 -0.00723 -2.80310 D157 0.89624 -0.00071 -0.00269 -0.00649 -0.00918 0.88706 D158 2.99651 -0.00008 -0.00020 -0.00507 -0.00526 2.99125 D159 -1.29365 0.00163 0.00439 -0.00342 0.00097 -1.29268 D160 2.97227 -0.00074 -0.00217 -0.00801 -0.01018 2.96209 D161 -1.21064 -0.00011 0.00032 -0.00658 -0.00626 -1.21690 D162 0.78238 0.00160 0.00492 -0.00494 -0.00003 0.78236 D163 -1.30347 -0.00150 -0.00429 -0.01118 -0.01547 -1.31893 D164 0.79680 -0.00086 -0.00180 -0.00975 -0.01155 0.78525 D165 2.78983 0.00085 0.00279 -0.00811 -0.00532 2.78451 D166 -0.65020 0.00029 -0.00281 0.00408 0.00127 -0.64893 D167 1.54278 -0.00008 -0.00215 0.00597 0.00381 1.54660 D168 -2.71844 -0.00020 -0.00308 0.00227 -0.00081 -2.71925 D169 -2.41664 -0.00022 0.00320 0.01075 0.01396 -2.40269 D170 -0.38520 -0.00042 0.00012 0.00787 0.00800 -0.37720 D171 1.73640 0.00016 0.00539 0.01070 0.01610 1.75250 D172 1.78753 -0.00044 -0.00065 0.00952 0.00887 1.79640 D173 -2.46421 -0.00064 -0.00373 0.00663 0.00291 -2.46130 D174 -0.34261 -0.00006 0.00155 0.00946 0.01101 -0.33160 D175 -0.24998 0.00043 0.00139 0.00981 0.01119 -0.23878 D176 1.78147 0.00024 -0.00170 0.00693 0.00524 1.78671 D177 -2.38012 0.00081 0.00358 0.00976 0.01334 -2.36678 D178 1.63060 -0.00112 -0.01258 0.00176 -0.01081 1.61979 D179 -0.56827 -0.00057 -0.00961 0.00151 -0.00810 -0.57637 D180 -2.64311 0.00012 -0.00727 0.00236 -0.00491 -2.64802 D181 0.05716 -0.00061 -0.02306 0.00412 -0.01894 0.03822 D182 -3.09309 0.00207 0.00779 0.05866 0.06645 -3.02663 D183 -1.17117 -0.00049 0.01668 -0.03798 -0.02130 -1.19247 D184 0.96571 -0.00026 0.01748 -0.03832 -0.02084 0.94487 D185 3.03913 -0.00037 0.01624 -0.03700 -0.02077 3.01836 Item Value Threshold Converged? Maximum Force 0.007149 0.000450 NO RMS Force 0.001164 0.000300 NO Maximum Displacement 0.577344 0.001800 NO RMS Displacement 0.071796 0.001200 NO Predicted change in Energy=-9.778748D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 22 23:56:24 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 -4.330795 0.597483 1.317651 2 6 0 -2.979834 -1.255301 0.449347 3 6 0 -4.149476 -1.507781 -0.508076 4 6 0 -5.487030 -1.284452 0.229116 5 6 0 -5.480416 0.090591 0.847379 6 1 0 -4.099199 -2.563690 -0.800171 7 1 0 -6.272132 -1.351464 -0.526774 8 1 0 -6.392205 0.671599 0.875337 9 1 0 -2.865594 -2.107668 1.121715 10 8 0 -3.142326 -0.091118 1.290041 11 8 0 -1.738724 -0.962602 -0.165075 12 8 0 -4.146197 -0.707931 -1.672952 13 1 0 -3.448095 -0.026324 -1.655109 14 8 0 -5.767913 -2.311857 1.179695 15 1 0 -5.343835 -2.083923 2.021846 16 6 0 -4.088859 1.999648 1.809139 17 8 0 -5.054598 2.717954 2.381533 18 8 0 -2.998531 2.520889 1.638816 19 6 0 -6.257066 2.186879 2.975764 20 1 0 -6.420607 2.777018 3.878369 21 1 0 -7.097473 2.333855 2.292860 22 1 0 -6.151388 1.130944 3.228369 23 6 0 -0.229336 -0.700206 -1.933936 24 6 0 1.121464 -1.303420 -0.005494 25 6 0 0.952813 -2.710691 -0.595183 26 6 0 -0.532404 -2.963872 -0.981592 27 6 0 -1.266667 -1.649591 -1.333986 28 1 0 0.334914 -1.216095 -2.718292 29 1 0 1.229985 -3.426328 0.193535 30 1 0 -0.504246 -3.587347 -1.884927 31 1 0 -2.089287 -1.830171 -2.028375 32 1 0 0.541069 -1.249504 0.924441 33 8 0 0.669002 -0.281189 -0.887321 34 8 0 2.464683 -1.055465 0.376039 35 8 0 1.742401 -2.881182 -1.753487 36 1 0 2.687489 -2.878955 -1.479390 37 8 0 -1.276572 -3.581169 0.057128 38 1 0 -1.036610 -4.520515 0.093984 39 6 0 -0.808118 0.593590 -2.515810 40 8 0 0.141371 1.288145 -3.137095 41 8 0 -1.965548 0.959420 -2.416431 42 6 0 -0.269542 2.532340 -3.758750 43 1 0 -1.064679 2.342063 -4.481815 44 1 0 -0.624888 3.232839 -2.999430 45 1 0 0.623163 2.913462 -4.251384 46 6 0 4.053408 0.679848 0.666937 47 6 0 6.228831 -0.121289 0.221317 48 6 0 5.729416 -0.383220 -1.238130 49 6 0 4.308135 -0.981107 -1.246655 50 6 0 3.294875 -0.162819 -0.376279 51 1 0 4.410577 1.612974 0.207061 52 1 0 6.385681 -1.117984 -1.711350 53 1 0 3.966504 -0.992134 -2.284133 54 1 0 2.683133 0.479103 -1.004479 55 1 0 6.848366 -0.949981 0.577755 56 8 0 5.153220 -0.077866 1.148040 57 8 0 6.911469 1.106524 0.318245 58 1 0 7.437508 1.227482 -0.491818 59 8 0 5.808084 0.779580 -2.056852 60 1 0 5.580696 1.560677 -1.527343 61 8 0 4.358934 -2.351489 -0.837092 62 1 0 4.209664 -2.373056 0.123815 63 6 0 3.081830 1.150543 1.762232 64 8 0 3.387048 1.226131 3.045313 65 8 0 1.983434 1.550304 1.398816 66 6 0 4.671174 0.934025 3.658249 67 1 0 4.888990 -0.130767 3.595411 68 1 0 5.466083 1.510001 3.185210 69 1 0 4.541259 1.240126 4.695954 70 19 0 -0.677402 1.462010 1.007467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1479367 0.0518114 0.0472393 Leave Link 202 at Wed Oct 22 23:56:24 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5861.7008165158 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 Wed Oct 22 23:56:24 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.61D-04 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= 651 651 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Wed Oct 22 23:56:25 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 22 23:56:25 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0081-185347/Gau-62841.chk" B after Tr= -0.008365 -0.006142 -0.001269 Rot= 0.999999 -0.001227 0.000229 0.000802 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= -2771.80295369732 Leave Link 401 at Wed Oct 22 23:56:37 2014, MaxMem= 1048576000 cpu: 91.4 (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= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.96301834008 DIIS: error= 2.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.96301834008 IErMin= 1 ErrMin= 2.54D-03 ErrMax= 2.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-03 BMatP= 7.74D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.908 Goal= None Shift= 0.000 GapD= 0.908 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.21D-04 MaxDP=2.21D-02 OVMax= 1.77D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.21D-04 CP: 1.00D+00 E= -2771.97751997904 Delta-E= -0.014501638965 Rises=F Damp=F DIIS: error= 4.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.97751997904 IErMin= 2 ErrMin= 4.09D-04 ErrMax= 4.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 7.74D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.09D-03 Coeff-Com: -0.450D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.448D-01 0.104D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.86D-05 MaxDP=3.99D-03 DE=-1.45D-02 OVMax= 5.11D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.62D-05 CP: 1.00D+00 1.07D+00 E= -2771.97746698449 Delta-E= 0.000052994554 Rises=F Damp=F DIIS: error= 4.55D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.97751997904 IErMin= 2 ErrMin= 4.09D-04 ErrMax= 4.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-04 BMatP= 1.90D-04 IDIUse=3 WtCom= 3.19D-01 WtEn= 6.81D-01 Coeff-Com: -0.473D-01 0.648D+00 0.399D+00 Coeff-En: 0.000D+00 0.561D+00 0.439D+00 Coeff: -0.151D-01 0.589D+00 0.426D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.26D-05 MaxDP=3.56D-03 DE= 5.30D-05 OVMax= 5.49D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.58D-05 CP: 1.00D+00 1.09D+00 3.88D-01 E= -2771.97773788529 Delta-E= -0.000270900804 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.97773788529 IErMin= 4 ErrMin= 1.92D-04 ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-05 BMatP= 1.90D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: -0.197D-01 0.218D+00 0.272D+00 0.530D+00 Coeff-En: 0.000D+00 0.000D+00 0.102D+00 0.898D+00 Coeff: -0.197D-01 0.217D+00 0.272D+00 0.530D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=9.69D-06 MaxDP=1.06D-03 DE=-2.71D-04 OVMax= 1.93D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.61D-06 CP: 1.00D+00 1.09D+00 5.01D-01 6.27D-01 E= -2771.97776923181 Delta-E= -0.000031346519 Rises=F Damp=F DIIS: error= 3.83D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.97776923181 IErMin= 5 ErrMin= 3.83D-05 ErrMax= 3.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 4.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.729D-02 0.681D-01 0.128D+00 0.333D+00 0.477D+00 Coeff: -0.729D-02 0.681D-01 0.128D+00 0.333D+00 0.477D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=3.54D-04 DE=-3.13D-05 OVMax= 3.53D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.72D-06 CP: 1.00D+00 1.09D+00 5.07D-01 7.01D-01 6.51D-01 E= -2771.97777202536 Delta-E= -0.000002793546 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.97777202536 IErMin= 6 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 3.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-03-0.625D-03 0.208D-01 0.816D-01 0.229D+00 0.670D+00 Coeff: -0.535D-03-0.625D-03 0.208D-01 0.816D-01 0.229D+00 0.670D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=8.30D-07 MaxDP=7.12D-05 DE=-2.79D-06 OVMax= 1.14D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.83D-07 CP: 1.00D+00 1.09D+00 5.11D-01 7.14D-01 7.00D-01 CP: 7.57D-01 E= -2771.97777215965 Delta-E= -0.000000134289 Rises=F Damp=F DIIS: error= 4.74D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.97777215965 IErMin= 7 ErrMin= 4.74D-06 ErrMax= 4.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-08 BMatP= 2.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-03-0.735D-02-0.356D-04 0.172D-01 0.942D-01 0.413D+00 Coeff-Com: 0.483D+00 Coeff: 0.390D-03-0.735D-02-0.356D-04 0.172D-01 0.942D-01 0.413D+00 Coeff: 0.483D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.43D-07 MaxDP=4.53D-05 DE=-1.34D-07 OVMax= 6.39D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.31D-07 CP: 1.00D+00 1.09D+00 5.11D-01 7.16D-01 7.14D-01 CP: 8.11D-01 6.21D-01 E= -2771.97777219643 Delta-E= -0.000000036784 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.97777219643 IErMin= 8 ErrMin= 1.92D-06 ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-09 BMatP= 4.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-03-0.442D-02-0.294D-02-0.774D-03 0.263D-01 0.163D+00 Coeff-Com: 0.294D+00 0.525D+00 Coeff: 0.303D-03-0.442D-02-0.294D-02-0.774D-03 0.263D-01 0.163D+00 Coeff: 0.294D+00 0.525D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=1.07D-05 DE=-3.68D-08 OVMax= 2.12D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.60D-08 CP: 1.00D+00 1.09D+00 5.11D-01 7.17D-01 7.18D-01 CP: 8.25D-01 6.84D-01 7.29D-01 E= -2771.97777220075 Delta-E= -0.000000004316 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.97777220075 IErMin= 9 ErrMin= 4.45D-07 ErrMax= 4.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-10 BMatP= 5.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.914D-04-0.105D-02-0.152D-02-0.330D-02-0.165D-02 0.182D-01 Coeff-Com: 0.748D-01 0.269D+00 0.646D+00 Coeff: 0.914D-04-0.105D-02-0.152D-02-0.330D-02-0.165D-02 0.182D-01 Coeff: 0.748D-01 0.269D+00 0.646D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=4.18D-08 MaxDP=3.98D-06 DE=-4.32D-09 OVMax= 5.28D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.98D-08 CP: 1.00D+00 1.09D+00 5.11D-01 7.17D-01 7.19D-01 CP: 8.30D-01 7.05D-01 7.97D-01 8.11D-01 E= -2771.97777220143 Delta-E= -0.000000000678 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.97777220143 IErMin=10 ErrMin= 1.68D-07 ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-11 BMatP= 4.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-04-0.641D-05-0.463D-03-0.174D-02-0.413D-02-0.999D-02 Coeff-Com: 0.434D-02 0.812D-01 0.353D+00 0.578D+00 Coeff: 0.120D-04-0.641D-05-0.463D-03-0.174D-02-0.413D-02-0.999D-02 Coeff: 0.434D-02 0.812D-01 0.353D+00 0.578D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=1.76D-06 DE=-6.78D-10 OVMax= 3.01D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.09D+00 5.11D-01 7.17D-01 7.19D-01 CP: 8.31D-01 7.09D-01 8.18D-01 8.61D-01 7.05D-01 E= -2771.97777220138 Delta-E= 0.000000000045 Rises=F Damp=F DIIS: error= 6.77D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2771.97777220143 IErMin=11 ErrMin= 6.77D-08 ErrMax= 6.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-11 BMatP= 7.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-05 0.129D-03-0.922D-04-0.648D-03-0.226D-02-0.823D-02 Coeff-Com: -0.692D-02 0.150D-01 0.135D+00 0.369D+00 0.499D+00 Coeff: -0.394D-05 0.129D-03-0.922D-04-0.648D-03-0.226D-02-0.823D-02 Coeff: -0.692D-02 0.150D-01 0.135D+00 0.369D+00 0.499D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=7.10D-09 MaxDP=6.27D-07 DE= 4.55D-11 OVMax= 1.64D-06 SCF Done: E(RB3LYP) = -2771.97777220 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0072 KE= 2.752196806357D+03 PE=-1.820356854104D+04 EE= 6.817693145968D+03 Leave Link 502 at Wed Oct 22 23:59:33 2014, MaxMem= 1048576000 cpu: 1401.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Oct 22 23:59:33 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 22 23:59:33 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 Thu Oct 23 00:00:23 2014, MaxMem= 1048576000 cpu: 398.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.82448508D-01 3.21540541D-01 1.21573098D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056186 -0.000303458 0.000382928 2 6 -0.000431013 -0.000955403 0.001292379 3 6 0.000117364 0.000273550 -0.000306931 4 6 -0.000024050 0.000085090 0.000435602 5 6 0.000073597 -0.000102482 -0.000229385 6 1 0.000186072 -0.000205081 -0.000082931 7 1 -0.000222501 0.000054345 -0.000174205 8 1 -0.000295929 -0.000027415 -0.000015230 9 1 -0.000462969 -0.000214654 0.000037325 10 8 0.000114478 0.000834750 -0.001477992 11 8 -0.000567217 0.001299109 -0.000457048 12 8 0.000423453 0.000966414 0.000578029 13 1 0.000225018 -0.000896889 -0.000394178 14 8 0.000255304 0.000068637 -0.000120024 15 1 -0.000180748 0.000056438 -0.000122671 16 6 -0.002525247 0.000814036 0.000513194 17 8 0.000254991 -0.001551547 0.000055031 18 8 0.001090580 -0.000162556 -0.000532375 19 6 0.000123453 0.000405129 0.000243536 20 1 0.000088024 -0.000046845 0.000021338 21 1 0.000143115 -0.000217123 -0.000330368 22 1 0.000142609 0.000109833 0.000347393 23 6 -0.000159784 -0.000459776 -0.000104035 24 6 0.000254327 -0.000541837 0.000507808 25 6 -0.000081139 0.000227553 -0.000021206 26 6 -0.000248732 0.000179833 0.000301466 27 6 0.000693189 -0.000509060 0.000484026 28 1 0.000039864 -0.000084375 -0.000225963 29 1 -0.000166567 -0.000190300 0.000172600 30 1 -0.000127818 -0.000103100 -0.000272989 31 1 -0.000500168 -0.000111823 -0.000442414 32 1 0.000426528 0.000366750 0.000379011 33 8 0.000446318 0.000463240 -0.000376011 34 8 0.000484715 -0.000102115 -0.001540606 35 8 -0.000176259 -0.000278771 0.000038080 36 1 0.000298886 -0.000202189 -0.000668978 37 8 0.000333762 -0.000330967 -0.000152434 38 1 -0.000048351 0.000158929 -0.000000792 39 6 0.000794681 0.000184816 0.000919048 40 8 0.000150373 -0.000132761 -0.001265016 41 8 -0.000093885 0.000195641 0.001385350 42 6 0.000037509 -0.000325565 0.000215435 43 1 -0.000024079 0.000078357 -0.000038157 44 1 -0.000035770 0.000064439 0.000006550 45 1 0.000061558 -0.000024916 0.000010405 46 6 -0.000590048 -0.001012976 0.000503421 47 6 -0.000253410 -0.000300988 0.000269572 48 6 0.000031335 0.000331209 0.000214233 49 6 -0.000287857 0.000338510 0.000188330 50 6 -0.000668244 -0.000258664 0.000474742 51 1 0.000633640 0.000241043 0.000127647 52 1 0.000159317 -0.000128578 -0.000119822 53 1 0.000108485 -0.000058352 -0.000201986 54 1 -0.000283221 0.000188763 -0.000426443 55 1 0.000201520 -0.000196142 -0.000062947 56 8 -0.000092508 -0.000019756 0.000550237 57 8 -0.000295037 0.000347526 -0.000443489 58 1 0.000076656 -0.000056784 0.000256641 59 8 0.000052724 0.000042490 0.000375314 60 1 0.000014966 -0.000182319 -0.000044523 61 8 -0.000696473 0.000002520 0.000270086 62 1 0.000411559 0.000144746 0.000183815 63 6 -0.000510940 0.003769091 -0.002076323 64 8 0.000080830 -0.001352683 0.001567356 65 8 -0.001024516 -0.000702468 0.000842619 66 6 -0.000305232 -0.000362637 -0.000981309 67 1 0.000143020 -0.000050173 0.000246742 68 1 0.000386157 -0.000015353 -0.000376357 69 1 0.000130735 0.000252856 -0.000080495 70 19 0.001632820 0.000233237 -0.000231657 ------------------------------------------------------------------- Cartesian Forces: Max 0.003769091 RMS 0.000584203 Leave Link 716 at Thu Oct 23 00:00:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006043300 RMS 0.000836667 Search for a local minimum. Step number 29 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .83667D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 27 28 29 DE= -8.72D-04 DEPred=-9.78D-04 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 2.1475D+00 7.7347D-01 Trust test= 8.92D-01 RLast= 2.58D-01 DXMaxT set to 1.28D+00 ITU= 1 0 1 1 1 0 0 -1 1 0 1 0 0 -1 0 1 1 1 1 1 ITU= 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00317 0.00422 0.00449 0.00465 Eigenvalues --- 0.00578 0.00647 0.00820 0.00913 0.01187 Eigenvalues --- 0.01371 0.01394 0.01480 0.01491 0.01534 Eigenvalues --- 0.01566 0.01581 0.01605 0.01651 0.01660 Eigenvalues --- 0.01683 0.01722 0.01763 0.01854 0.02011 Eigenvalues --- 0.02167 0.02225 0.02311 0.02609 0.02799 Eigenvalues --- 0.03006 0.03289 0.03339 0.03675 0.03783 Eigenvalues --- 0.03969 0.04204 0.04299 0.04436 0.04603 Eigenvalues --- 0.04613 0.04682 0.04715 0.04869 0.04912 Eigenvalues --- 0.04926 0.05051 0.05159 0.05270 0.05392 Eigenvalues --- 0.05533 0.05693 0.05811 0.06013 0.06154 Eigenvalues --- 0.06363 0.06388 0.06581 0.06712 0.06809 Eigenvalues --- 0.06898 0.07105 0.07149 0.07242 0.07486 Eigenvalues --- 0.07511 0.07598 0.08191 0.08505 0.08920 Eigenvalues --- 0.09690 0.09854 0.10132 0.10298 0.10366 Eigenvalues --- 0.10647 0.10780 0.10800 0.10924 0.11005 Eigenvalues --- 0.11409 0.12423 0.12769 0.13037 0.13999 Eigenvalues --- 0.14501 0.15331 0.15432 0.15626 0.15762 Eigenvalues --- 0.15896 0.15948 0.15972 0.15993 0.15995 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16020 0.16045 0.16208 0.16537 0.17177 Eigenvalues --- 0.17382 0.17869 0.18340 0.18583 0.18869 Eigenvalues --- 0.19832 0.20121 0.20647 0.20896 0.21206 Eigenvalues --- 0.21658 0.22063 0.23521 0.23749 0.24222 Eigenvalues --- 0.24586 0.24726 0.24844 0.24933 0.25166 Eigenvalues --- 0.25238 0.25320 0.25808 0.25957 0.26130 Eigenvalues --- 0.26563 0.26592 0.26905 0.27225 0.27779 Eigenvalues --- 0.28508 0.28856 0.29510 0.30516 0.30932 Eigenvalues --- 0.31034 0.31426 0.31485 0.31526 0.31652 Eigenvalues --- 0.31697 0.31770 0.31830 0.31928 0.31979 Eigenvalues --- 0.32029 0.32084 0.32314 0.32955 0.33865 Eigenvalues --- 0.34001 0.34045 0.34128 0.34147 0.34214 Eigenvalues --- 0.34219 0.34338 0.34385 0.34401 0.34784 Eigenvalues --- 0.38979 0.39170 0.40064 0.40931 0.41310 Eigenvalues --- 0.41639 0.42297 0.42514 0.42778 0.43707 Eigenvalues --- 0.43919 0.44036 0.44261 0.44591 0.45026 Eigenvalues --- 0.45168 0.45438 0.45931 0.46585 0.47400 Eigenvalues --- 0.49839 0.52095 0.52740 0.54033 0.55002 Eigenvalues --- 0.56199 0.57285 0.57430 0.57563 0.57718 Eigenvalues --- 0.57935 0.58120 0.65255 0.76564 0.95732 Eigenvalues --- 0.96881 0.98664 1.95956 2.65453 RFO step: Lambda=-9.45173569D-04 EMin= 1.74847263D-03 Quartic linear search produced a step of -0.07947. Iteration 1 RMS(Cart)= 0.04814451 RMS(Int)= 0.00062107 Iteration 2 RMS(Cart)= 0.00099687 RMS(Int)= 0.00002026 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00002026 ITry= 1 IFail=0 DXMaxC= 3.30D-01 DCOld= 1.00D+10 DXMaxT= 1.28D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53514 -0.00016 -0.00005 0.00085 0.00082 2.53596 R2 2.59615 0.00039 -0.00004 -0.00124 -0.00128 2.59487 R3 2.84475 -0.00059 -0.00012 0.00299 0.00287 2.84763 R4 2.89595 -0.00021 -0.00003 0.00027 0.00022 2.89617 R5 2.06288 0.00014 -0.00004 0.00143 0.00139 2.06428 R6 2.73096 -0.00008 0.00003 -0.00204 -0.00203 2.72893 R7 2.67484 0.00098 -0.00007 0.00091 0.00084 2.67569 R8 2.91678 0.00024 -0.00002 0.00091 0.00089 2.91767 R9 2.07250 0.00023 -0.00010 0.00189 0.00178 2.07428 R10 2.67028 -0.00011 0.00020 -0.00333 -0.00313 2.66714 R11 2.84906 -0.00069 0.00006 -0.00155 -0.00148 2.84758 R12 2.06339 0.00028 -0.00010 0.00180 0.00170 2.06509 R13 2.69778 -0.00027 0.00012 -0.00098 -0.00086 2.69692 R14 2.04380 0.00024 -0.00016 0.00235 0.00219 2.04599 R15 2.71302 0.00034 -0.00010 -0.00169 -0.00179 2.71123 R16 1.84406 -0.00047 0.00005 -0.00075 -0.00069 1.84337 R17 1.83315 -0.00017 0.00008 -0.00106 -0.00099 1.83216 R18 2.51855 -0.00110 0.00038 -0.00504 -0.00465 2.51390 R19 2.30633 0.00098 -0.00003 0.00045 0.00042 2.30675 R20 2.72611 -0.00040 0.00020 -0.00370 -0.00350 2.72261 R21 2.06119 -0.00002 -0.00002 0.00074 0.00072 2.06191 R22 2.06512 0.00007 -0.00002 0.00117 0.00115 2.06627 R23 2.06143 -0.00002 0.00000 -0.00087 -0.00087 2.06055 R24 2.88907 0.00070 -0.00022 0.00459 0.00437 2.89344 R25 2.06986 0.00022 -0.00006 0.00064 0.00059 2.07045 R26 2.72408 -0.00089 -0.00001 0.00157 0.00156 2.72565 R27 2.89534 -0.00111 -0.00020 0.00132 0.00112 2.89646 R28 2.90095 0.00056 0.00003 0.00329 0.00332 2.90428 R29 2.07401 0.00011 -0.00011 0.00091 0.00079 2.07480 R30 2.69065 -0.00070 0.00008 -0.00007 0.00000 2.69066 R31 2.68000 -0.00191 0.00031 -0.00175 -0.00144 2.67857 R32 2.93929 0.00039 0.00016 -0.00252 -0.00236 2.93693 R33 2.07959 0.00021 -0.00008 0.00110 0.00102 2.08061 R34 2.66859 0.00064 0.00003 -0.00014 -0.00010 2.66848 R35 2.92185 0.00028 -0.00027 0.00120 0.00094 2.92279 R36 2.07485 0.00028 -0.00010 0.00149 0.00139 2.07624 R37 2.68167 -0.00019 0.00009 -0.00086 -0.00077 2.68090 R38 2.06274 0.00068 -0.00016 0.00304 0.00288 2.06561 R39 2.70701 -0.00161 0.00021 -0.00337 -0.00316 2.70385 R40 1.85956 0.00010 0.00012 -0.00078 -0.00066 1.85890 R41 1.83343 -0.00017 0.00005 -0.00079 -0.00074 1.83269 R42 2.51407 0.00047 -0.00002 0.00084 0.00082 2.51489 R43 2.30155 0.00026 0.00001 0.00035 0.00037 2.30192 R44 6.86174 -0.00011 -0.00099 0.00158 0.00059 6.86233 R45 2.74064 -0.00028 -0.00001 -0.00062 -0.00063 2.74001 R46 2.06255 0.00003 -0.00001 0.00011 0.00010 2.06265 R47 2.06451 0.00006 0.00000 0.00019 0.00019 2.06470 R48 2.05699 0.00004 -0.00001 0.00020 0.00018 2.05718 R49 2.91150 -0.00001 0.00039 -0.00193 -0.00155 2.90995 R50 2.07851 0.00035 -0.00005 0.00134 0.00129 2.07979 R51 2.68260 0.00003 -0.00006 0.00103 0.00096 2.68356 R52 2.90624 0.00055 0.00018 -0.00195 -0.00177 2.90447 R53 2.95669 -0.00009 -0.00038 0.00256 0.00220 2.95888 R54 2.06802 0.00025 -0.00003 0.00090 0.00087 2.06889 R55 2.68424 -0.00015 0.00008 -0.00203 -0.00194 2.68230 R56 2.66104 0.00013 0.00000 0.00083 0.00082 2.66186 R57 2.91385 0.00009 -0.00009 0.00078 0.00069 2.91454 R58 2.06534 0.00024 -0.00008 0.00126 0.00118 2.06652 R59 2.69152 -0.00031 0.00005 -0.00095 -0.00090 2.69062 R60 2.96021 -0.00081 0.00034 0.00023 0.00056 2.96077 R61 2.06421 0.00016 -0.00006 0.00071 0.00065 2.06487 R62 2.70453 -0.00002 0.00005 0.00042 0.00047 2.70501 R63 2.05357 0.00052 -0.00017 0.00299 0.00282 2.05640 R64 1.83950 -0.00018 0.00008 -0.00104 -0.00096 1.83854 R65 1.83430 -0.00018 0.00009 -0.00118 -0.00108 1.83321 R66 1.83808 0.00012 0.00001 -0.00013 -0.00012 1.83797 R67 2.49642 0.00038 0.00006 0.00164 0.00170 2.49812 R68 2.31316 0.00044 -0.00003 -0.00028 -0.00032 2.31285 R69 2.74498 -0.00015 0.00006 -0.00022 -0.00015 2.74483 R70 2.05726 0.00007 -0.00005 0.00054 0.00049 2.05776 R71 2.05919 0.00043 -0.00003 0.00065 0.00062 2.05981 R72 2.05920 -0.00002 -0.00001 0.00013 0.00013 2.05933 A1 2.14706 0.00025 -0.00001 0.00202 0.00192 2.14898 A2 2.21945 -0.00062 0.00038 -0.00142 -0.00099 2.21845 A3 1.91176 0.00037 -0.00045 -0.00058 -0.00099 1.91077 A4 1.91350 0.00015 0.00018 -0.00034 -0.00014 1.91336 A5 1.99363 -0.00033 0.00010 -0.00180 -0.00183 1.99180 A6 2.01762 -0.00151 -0.00022 0.00015 -0.00005 2.01756 A7 1.85716 0.00004 -0.00015 0.00603 0.00592 1.86308 A8 1.91459 0.00030 0.00019 0.00454 0.00473 1.91932 A9 1.75638 0.00153 -0.00011 -0.00827 -0.00834 1.74804 A10 1.91683 0.00015 0.00004 -0.00082 -0.00085 1.91598 A11 1.86505 0.00018 -0.00006 0.00149 0.00147 1.86652 A12 2.00424 -0.00078 -0.00006 -0.00085 -0.00090 2.00335 A13 1.88204 -0.00044 0.00005 -0.00228 -0.00221 1.87983 A14 1.89003 0.00085 0.00015 -0.00089 -0.00071 1.88932 A15 1.90214 0.00001 -0.00013 0.00328 0.00314 1.90528 A16 1.90077 0.00040 -0.00014 0.00274 0.00255 1.90332 A17 1.85831 0.00017 -0.00009 -0.00057 -0.00065 1.85766 A18 1.96534 -0.00045 0.00021 -0.00278 -0.00255 1.96279 A19 1.92092 -0.00015 0.00013 -0.00257 -0.00241 1.91852 A20 1.96511 -0.00004 -0.00014 0.00222 0.00209 1.96720 A21 1.84971 0.00006 0.00004 0.00063 0.00066 1.85037 A22 2.08532 -0.00023 -0.00020 0.00296 0.00269 2.08801 A23 2.10645 0.00027 0.00010 -0.00048 -0.00035 2.10611 A24 2.09077 -0.00005 0.00008 -0.00245 -0.00233 2.08844 A25 2.10917 0.00010 -0.00007 0.00024 0.00001 2.10917 A26 2.14454 -0.00604 -0.00009 -0.00024 -0.00033 2.14420 A27 1.96271 0.00000 0.00034 -0.00481 -0.00447 1.95825 A28 1.89964 -0.00007 0.00014 -0.00238 -0.00223 1.89740 A29 2.12442 -0.00001 0.00040 -0.00300 -0.00260 2.12182 A30 2.08957 -0.00086 -0.00047 0.00317 0.00270 2.09228 A31 2.06816 0.00088 0.00013 -0.00044 -0.00031 2.06785 A32 2.19259 0.00043 0.00032 0.00476 0.00508 2.19768 A33 1.84073 -0.00003 -0.00027 0.00801 0.00774 1.84847 A34 1.91145 -0.00023 0.00048 -0.01459 -0.01413 1.89732 A35 1.95087 -0.00003 0.00017 -0.00037 -0.00022 1.95065 A36 1.90609 0.00033 -0.00032 0.00623 0.00593 1.91202 A37 1.92477 -0.00017 -0.00007 0.00060 0.00051 1.92528 A38 1.92772 0.00013 0.00000 0.00049 0.00045 1.92817 A39 1.91566 -0.00169 0.00004 0.00051 0.00056 1.91621 A40 1.89487 0.00057 0.00038 0.00153 0.00192 1.89678 A41 2.00105 0.00174 -0.00050 -0.00160 -0.00211 1.99894 A42 1.91325 0.00145 0.00007 -0.00037 -0.00030 1.91295 A43 1.89691 0.00068 -0.00001 0.00193 0.00193 1.89884 A44 1.83972 -0.00271 0.00003 -0.00209 -0.00206 1.83766 A45 1.88853 0.00021 -0.00063 0.00606 0.00543 1.89396 A46 1.96637 -0.00080 -0.00002 0.00114 0.00113 1.96749 A47 1.94730 0.00385 0.00055 0.00117 0.00172 1.94902 A48 1.89805 0.00078 -0.00021 -0.00106 -0.00128 1.89678 A49 1.83831 -0.00162 -0.00045 -0.00158 -0.00204 1.83626 A50 1.91992 -0.00248 0.00066 -0.00573 -0.00507 1.91485 A51 1.92789 -0.00001 0.00006 0.00256 0.00263 1.93052 A52 1.86833 0.00027 -0.00024 0.00152 0.00128 1.86961 A53 1.94371 0.00031 0.00018 0.00311 0.00330 1.94701 A54 1.88883 -0.00010 -0.00011 -0.00112 -0.00123 1.88760 A55 1.88650 -0.00055 0.00019 -0.00728 -0.00709 1.87941 A56 1.94823 0.00008 -0.00011 0.00127 0.00115 1.94937 A57 1.95166 0.00030 0.00031 -0.00107 -0.00076 1.95090 A58 1.84662 -0.00025 0.00006 -0.00198 -0.00192 1.84469 A59 1.97110 0.00006 0.00013 0.00009 0.00022 1.97132 A60 1.88320 0.00013 -0.00024 -0.00059 -0.00082 1.88238 A61 1.86246 -0.00023 -0.00043 0.00472 0.00429 1.86675 A62 1.94836 0.00001 0.00016 -0.00135 -0.00119 1.94717 A63 1.81879 0.00224 -0.00004 0.00163 0.00159 1.82037 A64 1.95771 0.00007 -0.00018 0.00228 0.00210 1.95981 A65 1.92763 -0.00142 -0.00014 0.00043 0.00029 1.92793 A66 1.87033 -0.00139 0.00053 -0.00154 -0.00101 1.86932 A67 1.94382 -0.00002 -0.00010 -0.00053 -0.00064 1.94318 A68 1.94148 0.00061 -0.00006 -0.00208 -0.00214 1.93934 A69 2.02529 0.00030 0.00037 -0.00279 -0.00242 2.02287 A70 2.11363 -0.00097 0.00066 -0.00168 -0.00102 2.11261 A71 1.88416 0.00138 0.00004 -0.00054 -0.00050 1.88366 A72 1.89575 0.00002 0.00001 -0.00015 -0.00014 1.89561 A73 1.92688 0.00054 -0.00014 0.00281 0.00265 1.92953 A74 2.19155 -0.00118 -0.00022 0.00081 0.00057 2.19212 A75 1.38966 -0.00109 0.00006 0.00741 0.00743 1.39710 A76 2.16462 0.00063 0.00037 -0.00373 -0.00335 2.16127 A77 1.87819 -0.00120 -0.00100 0.02411 0.02310 1.90130 A78 1.45373 0.00148 0.00085 -0.03141 -0.03051 1.42322 A79 2.03291 0.00013 -0.00008 0.00148 0.00140 2.03432 A80 1.91858 0.00014 0.00000 0.00040 0.00040 1.91899 A81 1.92231 0.00006 -0.00001 0.00047 0.00046 1.92277 A82 1.83590 -0.00013 0.00000 -0.00035 -0.00035 1.83554 A83 1.91269 -0.00006 0.00000 -0.00040 -0.00040 1.91229 A84 1.93765 -0.00001 0.00000 0.00000 0.00001 1.93766 A85 1.93564 -0.00001 0.00000 -0.00010 -0.00009 1.93555 A86 1.91854 -0.00010 0.00011 -0.00005 0.00006 1.91860 A87 1.89544 -0.00027 0.00025 -0.00538 -0.00519 1.89025 A88 1.91622 0.00156 0.00067 0.00748 0.00817 1.92439 A89 1.92085 0.00019 -0.00063 0.00009 -0.00054 1.92031 A90 1.81653 -0.00033 -0.00044 0.00130 0.00084 1.81737 A91 1.99483 -0.00102 0.00001 -0.00301 -0.00295 1.99188 A92 1.93665 0.00000 -0.00001 0.00132 0.00134 1.93799 A93 1.95194 0.00023 0.00001 -0.00272 -0.00272 1.94922 A94 1.94433 -0.00030 -0.00062 0.00538 0.00474 1.94908 A95 1.81248 -0.00001 0.00027 -0.00017 0.00010 1.81258 A96 1.94272 0.00020 0.00037 -0.00277 -0.00241 1.94030 A97 1.87080 -0.00009 0.00004 -0.00166 -0.00160 1.86920 A98 1.94366 -0.00009 0.00005 -0.00198 -0.00193 1.94174 A99 1.90156 0.00001 -0.00003 0.00037 0.00035 1.90190 A100 1.96263 -0.00011 -0.00049 0.00481 0.00431 1.96694 A101 1.86544 0.00009 0.00014 -0.00146 -0.00131 1.86413 A102 1.94367 0.00010 0.00015 -0.00049 -0.00034 1.94333 A103 1.84087 0.00002 0.00022 -0.00152 -0.00130 1.83957 A104 1.97208 -0.00008 -0.00018 0.00421 0.00397 1.97606 A105 1.87281 0.00010 -0.00020 0.00154 0.00133 1.87415 A106 1.91450 0.00015 -0.00023 -0.00208 -0.00229 1.91221 A107 1.90784 0.00016 -0.00005 0.00258 0.00254 1.91038 A108 1.94350 -0.00042 0.00085 -0.00870 -0.00785 1.93566 A109 1.84755 0.00012 -0.00023 0.00281 0.00258 1.85013 A110 1.84475 -0.00007 0.00014 0.00153 0.00164 1.84640 A111 1.91895 -0.00072 0.00088 -0.00783 -0.00695 1.91200 A112 1.92351 0.00046 -0.00026 0.00415 0.00387 1.92738 A113 1.92140 0.00050 -0.00036 -0.00532 -0.00575 1.91565 A114 1.92356 -0.00049 -0.00025 0.00463 0.00441 1.92796 A115 1.92997 0.00031 -0.00013 0.00270 0.00261 1.93258 A116 1.96263 0.00001 -0.00019 -0.00260 -0.00286 1.95976 A117 1.88919 0.00011 0.00014 -0.00039 -0.00025 1.88893 A118 1.90758 -0.00013 0.00017 -0.00188 -0.00171 1.90587 A119 1.87391 -0.00020 0.00003 0.00049 0.00051 1.87443 A120 2.16914 -0.00430 0.00011 -0.00640 -0.00622 2.16292 A121 2.04361 0.00323 0.00016 0.00433 0.00455 2.04817 A122 2.06803 0.00112 -0.00008 0.00231 0.00229 2.07032 A123 2.21752 -0.00337 0.00018 -0.00689 -0.00671 2.21082 A124 1.92752 0.00035 0.00007 0.00010 0.00017 1.92769 A125 1.93416 -0.00006 -0.00012 0.00270 0.00258 1.93674 A126 1.81311 0.00003 0.00013 -0.00145 -0.00133 1.81179 A127 1.92408 -0.00020 -0.00001 -0.00052 -0.00053 1.92355 A128 1.93218 -0.00004 -0.00006 -0.00046 -0.00052 1.93167 A129 1.93039 -0.00005 -0.00002 -0.00037 -0.00039 1.93000 D1 -0.02351 -0.00001 0.00008 -0.00620 -0.00612 -0.02963 D2 -3.12650 0.00018 0.00063 -0.00697 -0.00634 -3.13284 D3 3.00023 0.00008 -0.00090 -0.00596 -0.00686 2.99337 D4 -0.10276 0.00027 -0.00035 -0.00673 -0.00709 -0.10985 D5 0.28261 -0.00079 0.00138 -0.02463 -0.02326 0.25935 D6 -2.75940 -0.00080 0.00216 -0.02475 -0.02259 -2.78199 D7 0.53141 0.00074 0.00184 0.01698 0.01882 0.55022 D8 -2.56059 0.00051 0.00005 0.02345 0.02350 -2.53709 D9 -2.71499 0.00082 0.00098 0.01735 0.01833 -2.69666 D10 0.47620 0.00059 -0.00081 0.02382 0.02301 0.49920 D11 1.33791 -0.00027 0.00097 -0.01385 -0.01288 1.32503 D12 -0.69901 0.00007 0.00092 -0.01155 -0.01064 -0.70964 D13 -2.81060 0.00041 0.00117 -0.01626 -0.01511 -2.82572 D14 -0.74431 -0.00021 0.00098 -0.02014 -0.01915 -0.76346 D15 -2.78122 0.00012 0.00092 -0.01785 -0.01690 -2.79813 D16 1.39037 0.00047 0.00117 -0.02256 -0.02138 1.36898 D17 -2.77067 -0.00089 0.00121 -0.00789 -0.00666 -2.77734 D18 1.47560 -0.00055 0.00116 -0.00559 -0.00442 1.47118 D19 -0.63600 -0.00021 0.00140 -0.01031 -0.00890 -0.64490 D20 0.13767 0.00094 -0.00184 0.03664 0.03478 0.17245 D21 -1.97604 0.00092 -0.00201 0.03393 0.03192 -1.94412 D22 2.31083 -0.00005 -0.00213 0.03028 0.02817 2.33900 D23 -0.71669 0.00062 0.00001 -0.00755 -0.00757 -0.72426 D24 1.45735 -0.00007 0.00024 -0.00412 -0.00387 1.45349 D25 -2.87335 0.00078 0.00009 0.00038 0.00050 -2.87285 D26 0.94719 -0.00017 0.00031 -0.00712 -0.00684 0.94035 D27 3.01794 -0.00004 0.00034 -0.00903 -0.00870 3.00923 D28 -1.24539 -0.00010 0.00044 -0.01008 -0.00965 -1.25504 D29 2.97342 -0.00012 0.00030 -0.00706 -0.00678 2.96664 D30 -1.23902 0.00002 0.00033 -0.00897 -0.00865 -1.24767 D31 0.78084 -0.00004 0.00043 -0.01002 -0.00959 0.77125 D32 -1.25392 0.00012 0.00025 -0.00489 -0.00465 -1.25857 D33 0.81682 0.00026 0.00028 -0.00680 -0.00652 0.81031 D34 2.83668 0.00020 0.00038 -0.00785 -0.00746 2.82922 D35 -0.11739 0.00031 -0.00187 0.05607 0.05423 -0.06316 D36 2.03170 0.00062 -0.00174 0.05373 0.05196 2.08366 D37 -2.20854 0.00058 -0.00166 0.05231 0.05065 -2.15789 D38 -0.59946 0.00058 -0.00084 0.02034 0.01950 -0.57996 D39 2.50388 0.00040 -0.00139 0.02115 0.01976 2.52365 D40 -2.63051 0.00022 -0.00073 0.02089 0.02017 -2.61034 D41 0.47283 0.00005 -0.00127 0.02170 0.02043 0.49327 D42 1.59326 0.00027 -0.00077 0.02040 0.01962 1.61288 D43 -1.58658 0.00010 -0.00131 0.02121 0.01989 -1.56670 D44 1.50856 0.00013 -0.00080 0.02253 0.02170 1.53026 D45 -0.64870 -0.00002 -0.00067 0.01931 0.01867 -0.63004 D46 -2.74961 0.00014 -0.00078 0.02077 0.01999 -2.72962 D47 2.77629 0.00091 -0.00010 -0.00808 -0.00819 2.76810 D48 -1.48956 0.00059 0.00042 -0.00789 -0.00747 -1.49702 D49 0.68697 0.00037 0.00011 -0.00860 -0.00850 0.67847 D50 0.35361 0.00075 -0.00075 0.01234 0.01159 0.36521 D51 -2.83699 0.00092 0.00101 0.00605 0.00706 -2.82992 D52 2.44386 0.00025 0.00150 -0.03179 -0.03027 2.41359 D53 -1.79019 0.00051 0.00121 -0.02738 -0.02621 -1.81641 D54 0.35198 0.00050 0.00166 -0.03727 -0.03559 0.31638 D55 2.94534 0.00110 0.00184 0.00020 0.00203 2.94738 D56 0.86753 0.00056 0.00181 -0.00250 -0.00069 0.86684 D57 -1.25950 0.00072 0.00160 0.00139 0.00299 -1.25651 D58 0.85434 -0.00002 0.00149 -0.00059 0.00090 0.85524 D59 -1.22347 -0.00056 0.00147 -0.00329 -0.00182 -1.22529 D60 2.93269 -0.00040 0.00125 0.00061 0.00186 2.93454 D61 -1.19733 0.00194 0.00150 0.00198 0.00348 -1.19384 D62 3.00805 0.00140 0.00148 -0.00072 0.00076 3.00881 D63 0.88102 0.00156 0.00126 0.00318 0.00444 0.88546 D64 0.76730 0.00001 0.00019 -0.00231 -0.00211 0.76519 D65 -1.32521 0.00085 -0.00014 -0.00363 -0.00377 -1.32897 D66 2.91925 0.00080 -0.00018 -0.00459 -0.00476 2.91448 D67 -3.02746 0.00122 0.00016 0.03939 0.03957 -2.98790 D68 0.13162 0.00140 -0.00002 0.04632 0.04631 0.17793 D69 1.42182 0.00291 0.00121 0.01134 0.01254 1.43436 D70 -0.87685 0.00076 -0.00013 0.04042 0.04029 -0.83656 D71 2.28223 0.00095 -0.00032 0.04735 0.04703 2.32926 D72 -2.71076 0.00246 0.00091 0.01237 0.01326 -2.69749 D73 1.17295 0.00136 -0.00004 0.03984 0.03980 1.21275 D74 -1.95115 0.00155 -0.00023 0.04677 0.04654 -1.90461 D75 -0.66095 0.00306 0.00100 0.01178 0.01277 -0.64818 D76 1.11010 0.00012 -0.00012 0.00385 0.00373 1.11383 D77 -0.94263 0.00009 0.00012 0.00291 0.00303 -0.93960 D78 -3.07660 -0.00037 0.00029 -0.00155 -0.00127 -3.07787 D79 -0.98896 -0.00049 0.00057 0.00036 0.00093 -0.98803 D80 -3.04169 -0.00053 0.00081 -0.00058 0.00023 -3.04146 D81 1.10752 -0.00099 0.00098 -0.00504 -0.00406 1.10346 D82 3.12455 0.00042 -0.00074 0.00619 0.00545 3.13001 D83 1.07182 0.00038 -0.00050 0.00525 0.00475 1.07657 D84 -1.06215 -0.00008 -0.00033 0.00078 0.00046 -1.06169 D85 0.33504 0.00097 -0.00104 0.00192 0.00089 0.33593 D86 -1.75853 0.00069 -0.00010 -0.00569 -0.00578 -1.76431 D87 2.51970 0.00353 0.00019 -0.00010 0.00009 2.51980 D88 1.88125 -0.00004 0.00126 -0.00800 -0.00674 1.87451 D89 -2.35686 0.00123 0.00053 -0.00110 -0.00058 -2.35745 D90 -0.31429 0.00004 0.00036 -0.00604 -0.00567 -0.31995 D91 0.48507 -0.00047 0.00115 -0.00607 -0.00492 0.48016 D92 2.53095 -0.00031 0.00107 -0.00851 -0.00744 2.52350 D93 -1.61600 -0.00044 0.00139 -0.01148 -0.01009 -1.62609 D94 2.52515 -0.00020 0.00084 -0.00346 -0.00262 2.52253 D95 -1.71216 -0.00004 0.00076 -0.00590 -0.00515 -1.71731 D96 0.42408 -0.00017 0.00108 -0.00887 -0.00780 0.41628 D97 -1.64543 -0.00049 0.00076 -0.00680 -0.00604 -1.65146 D98 0.40044 -0.00033 0.00068 -0.00924 -0.00856 0.39188 D99 2.53669 -0.00045 0.00100 -0.01222 -0.01121 2.52547 D100 1.19287 0.00033 0.00011 0.01015 0.01027 1.20314 D101 -2.96956 0.00014 0.00043 0.01048 0.01091 -2.95866 D102 -0.89429 -0.00028 0.00036 0.00525 0.00561 -0.88868 D103 -1.44666 -0.00140 -0.00202 0.00293 0.00091 -1.44574 D104 0.53918 0.00051 -0.00185 0.00516 0.00331 0.54249 D105 2.66768 -0.00004 -0.00166 0.00224 0.00058 2.66826 D106 2.81280 -0.00134 -0.00212 0.00628 0.00416 2.81696 D107 -1.48454 0.00057 -0.00195 0.00851 0.00655 -1.47799 D108 0.64395 0.00002 -0.00177 0.00559 0.00382 0.64778 D109 0.71673 -0.00129 -0.00195 0.00560 0.00365 0.72037 D110 2.70256 0.00062 -0.00179 0.00783 0.00605 2.70861 D111 -1.45213 0.00006 -0.00160 0.00491 0.00332 -1.44881 D112 -1.32492 0.00018 0.00007 -0.00199 -0.00191 -1.32684 D113 2.80693 -0.00008 -0.00010 -0.00402 -0.00412 2.80280 D114 0.75331 -0.00010 0.00035 -0.00543 -0.00507 0.74824 D115 2.39371 -0.00176 0.00028 -0.00049 -0.00017 2.39354 D116 -1.81627 -0.00158 0.00039 -0.00999 -0.00963 -1.82590 D117 0.31557 -0.00137 0.00063 -0.00906 -0.00844 0.30713 D118 3.12425 0.00063 -0.00018 0.00514 0.00492 3.12917 D119 -0.03451 0.00042 0.00000 -0.00160 -0.00163 -0.03614 D120 -1.67181 -0.00083 -0.00051 0.02250 0.02206 -1.64976 D121 -1.00162 -0.00004 -0.00005 -0.00041 -0.00047 -1.00209 D122 1.10761 0.00002 -0.00006 -0.00035 -0.00041 1.10721 D123 -3.08882 -0.00003 -0.00006 -0.00042 -0.00048 -3.08930 D124 -2.77284 -0.00061 0.00068 -0.03613 -0.03547 -2.80831 D125 1.43877 0.00003 -0.00025 -0.02496 -0.02521 1.41356 D126 -0.69473 -0.00036 0.00032 -0.02788 -0.02756 -0.72229 D127 1.40799 -0.00061 0.00123 -0.03288 -0.03164 1.37635 D128 -0.66359 0.00002 0.00030 -0.02171 -0.02138 -0.68497 D129 -2.79708 -0.00037 0.00087 -0.02463 -0.02373 -2.82082 D130 -0.78459 -0.00019 0.00059 -0.03044 -0.02985 -0.81444 D131 -2.85616 0.00045 -0.00034 -0.01926 -0.01959 -2.87575 D132 1.29353 0.00005 0.00023 -0.02219 -0.02194 1.27159 D133 1.33166 -0.00037 -0.00002 0.01689 0.01686 1.34853 D134 -0.76926 -0.00020 0.00007 0.02024 0.02033 -0.74894 D135 -2.80565 0.00074 0.00105 0.02044 0.02150 -2.78415 D136 2.47694 -0.00043 -0.00805 0.02077 0.01269 2.48963 D137 -0.74041 0.00038 -0.00135 0.02470 0.02332 -0.71709 D138 -1.75335 0.00001 -0.00784 0.02493 0.01710 -1.73625 D139 1.31249 0.00082 -0.00114 0.02887 0.02773 1.34022 D140 0.34237 -0.00054 -0.00890 0.02425 0.01537 0.35774 D141 -2.87499 0.00027 -0.00220 0.02818 0.02600 -2.84898 D142 1.68567 0.00011 -0.00003 -0.00422 -0.00424 1.68143 D143 -0.36765 0.00006 -0.00021 -0.00149 -0.00170 -0.36936 D144 -2.40199 0.00009 -0.00018 -0.00269 -0.00287 -2.40485 D145 -0.32922 -0.00001 -0.00037 -0.00316 -0.00353 -0.33275 D146 -2.38254 -0.00007 -0.00055 -0.00043 -0.00099 -2.38354 D147 1.86631 -0.00003 -0.00052 -0.00163 -0.00216 1.86415 D148 -2.42249 0.00015 -0.00001 -0.00289 -0.00288 -2.42537 D149 1.80738 0.00009 -0.00019 -0.00016 -0.00034 1.80704 D150 -0.22695 0.00013 -0.00015 -0.00136 -0.00151 -0.22846 D151 -0.76962 0.00012 0.00011 -0.00029 -0.00013 -0.76975 D152 -2.85908 0.00001 -0.00006 -0.00037 -0.00040 -2.85948 D153 1.36624 -0.00017 -0.00063 0.00360 0.00300 1.36924 D154 -0.66252 -0.00008 0.00023 -0.01349 -0.01327 -0.67579 D155 1.50911 -0.00015 0.00004 -0.00983 -0.00979 1.49931 D156 -2.80310 -0.00012 0.00057 -0.01235 -0.01176 -2.81486 D157 0.88706 -0.00021 0.00073 -0.00344 -0.00275 0.88431 D158 2.99125 0.00001 0.00042 0.00339 0.00379 2.99504 D159 -1.29268 0.00028 -0.00008 0.00647 0.00638 -1.28630 D160 2.96209 -0.00020 0.00081 -0.00501 -0.00421 2.95788 D161 -1.21690 0.00002 0.00050 0.00183 0.00233 -1.21458 D162 0.78236 0.00030 0.00000 0.00491 0.00491 0.78727 D163 -1.31893 -0.00007 0.00123 -0.00790 -0.00669 -1.32562 D164 0.78525 0.00014 0.00092 -0.00107 -0.00015 0.78510 D165 2.78451 0.00042 0.00042 0.00201 0.00244 2.78695 D166 -0.64893 0.00002 -0.00010 0.00132 0.00123 -0.64771 D167 1.54660 -0.00011 -0.00030 0.00205 0.00175 1.54834 D168 -2.71925 0.00006 0.00006 -0.00078 -0.00071 -2.71996 D169 -2.40269 0.00038 -0.00111 0.02240 0.02129 -2.38140 D170 -0.37720 0.00016 -0.00064 0.01658 0.01596 -0.36124 D171 1.75250 0.00008 -0.00128 0.02064 0.01936 1.77186 D172 1.79640 0.00019 -0.00070 0.01599 0.01528 1.81167 D173 -2.46130 -0.00003 -0.00023 0.01017 0.00994 -2.45135 D174 -0.33160 -0.00011 -0.00088 0.01423 0.01335 -0.31825 D175 -0.23878 0.00019 -0.00089 0.01609 0.01519 -0.22360 D176 1.78671 -0.00003 -0.00042 0.01027 0.00985 1.79656 D177 -2.36678 -0.00011 -0.00106 0.01433 0.01326 -2.35352 D178 1.61979 -0.00045 0.00086 -0.02207 -0.02121 1.59858 D179 -0.57637 -0.00015 0.00064 -0.01967 -0.01902 -0.59539 D180 -2.64802 -0.00019 0.00039 -0.01978 -0.01940 -2.66741 D181 0.03822 0.00020 0.00151 0.01890 0.02040 0.05862 D182 -3.02663 -0.00070 -0.00528 0.01484 0.00956 -3.01708 D183 -1.19247 -0.00043 0.00169 -0.05730 -0.05561 -1.24808 D184 0.94487 -0.00049 0.00166 -0.05606 -0.05440 0.89047 D185 3.01836 -0.00057 0.00165 -0.05599 -0.05434 2.96402 Item Value Threshold Converged? Maximum Force 0.006043 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.330262 0.001800 NO RMS Displacement 0.048159 0.001200 NO Predicted change in Energy=-5.087563D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:00:23 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.336281 0.591904 1.318012 2 6 0 -2.992845 -1.254250 0.428464 3 6 0 -4.157916 -1.484084 -0.540354 4 6 0 -5.498620 -1.267419 0.194086 5 6 0 -5.488379 0.091054 0.846096 6 1 0 -4.113339 -2.536093 -0.850437 7 1 0 -6.279486 -1.308183 -0.569322 8 1 0 -6.403315 0.667678 0.897244 9 1 0 -2.894900 -2.114054 1.095107 10 8 0 -3.145749 -0.090626 1.269888 11 8 0 -1.744527 -0.964601 -0.173711 12 8 0 -4.144453 -0.661950 -1.687498 13 1 0 -3.413018 -0.016788 -1.670002 14 8 0 -5.792226 -2.318067 1.114246 15 1 0 -5.386905 -2.105336 1.968918 16 6 0 -4.095191 1.986989 1.834110 17 8 0 -5.053795 2.679632 2.443219 18 8 0 -3.016661 2.526935 1.646257 19 6 0 -6.229970 2.127584 3.065787 20 1 0 -6.362693 2.680188 3.997210 21 1 0 -7.088140 2.302408 2.411147 22 1 0 -6.117022 1.062527 3.270396 23 6 0 -0.225934 -0.694601 -1.936936 24 6 0 1.118261 -1.302534 -0.006790 25 6 0 0.948763 -2.710208 -0.599844 26 6 0 -0.533194 -2.963055 -0.993901 27 6 0 -1.266998 -1.646800 -1.342039 28 1 0 0.340350 -1.207732 -2.722069 29 1 0 1.221534 -3.428977 0.188314 30 1 0 -0.498027 -3.579585 -1.902634 31 1 0 -2.087376 -1.826484 -2.041687 32 1 0 0.538648 -1.244153 0.923859 33 8 0 0.671136 -0.277016 -0.887524 34 8 0 2.460455 -1.053443 0.374786 35 8 0 1.736314 -2.883057 -1.759118 36 1 0 2.680938 -2.892217 -1.484817 37 8 0 -1.279404 -3.593091 0.035104 38 1 0 -1.038400 -4.532114 0.061631 39 6 0 -0.805328 0.602137 -2.513186 40 8 0 0.130933 1.279353 -3.173396 41 8 0 -1.951834 0.989607 -2.374558 42 6 0 -0.282581 2.525786 -3.788026 43 1 0 -1.105835 2.344040 -4.481290 44 1 0 -0.599943 3.236686 -3.021439 45 1 0 0.598056 2.889734 -4.314425 46 6 0 4.048387 0.683530 0.655863 47 6 0 6.215721 -0.159217 0.265205 48 6 0 5.738785 -0.420041 -1.203178 49 6 0 4.308736 -0.996946 -1.232372 50 6 0 3.289721 -0.165466 -0.380892 51 1 0 4.436458 1.597288 0.180760 52 1 0 6.391173 -1.168702 -1.661177 53 1 0 3.984162 -1.012205 -2.275621 54 1 0 2.681161 0.470100 -1.021117 55 1 0 6.813125 -0.997030 0.639086 56 8 0 5.122192 -0.092119 1.167658 57 8 0 6.918954 1.056272 0.375619 58 1 0 7.472842 1.160525 -0.417413 59 8 0 5.849019 0.733985 -2.029807 60 1 0 5.625223 1.521599 -1.509555 61 8 0 4.334438 -2.363474 -0.807017 62 1 0 4.186895 -2.371629 0.154302 63 6 0 3.079717 1.201918 1.730692 64 8 0 3.387881 1.309191 3.011737 65 8 0 1.983726 1.597558 1.356236 66 6 0 4.678055 1.033967 3.619570 67 1 0 4.873447 -0.037237 3.628888 68 1 0 5.476498 1.557838 3.094059 69 1 0 4.573623 1.414894 4.635221 70 19 0 -0.645963 1.494204 1.003318 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1475099 0.0518583 0.0471249 Leave Link 202 at Thu Oct 23 00:00:24 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5859.0013360472 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 23 00:00:24 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.56D-04 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= 651 652 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:00:25 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:00:25 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0081-185347/Gau-62841.chk" B after Tr= -0.000552 0.005913 -0.001467 Rot= 1.000000 -0.000151 0.000442 0.000358 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= -2771.80335766844 Leave Link 401 at Thu Oct 23 00:00:37 2014, MaxMem= 1048576000 cpu: 91.2 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.96934912674 DIIS: error= 1.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.96934912674 IErMin= 1 ErrMin= 1.50D-03 ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-03 BMatP= 4.66D-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= 0.911 Goal= None Shift= 0.000 GapD= 0.911 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.72D-04 MaxDP=9.60D-03 OVMax= 1.18D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.72D-04 CP: 1.00D+00 E= -2771.97815250405 Delta-E= -0.008803377310 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.97815250405 IErMin= 2 ErrMin= 2.02D-04 ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 4.66D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: -0.542D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.541D-01 0.105D+01 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.87D-05 MaxDP=2.66D-03 DE=-8.80D-03 OVMax= 4.55D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.71D-05 CP: 1.00D+00 1.07D+00 E= -2771.97809775300 Delta-E= 0.000054751043 Rises=F Damp=F DIIS: error= 2.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.97815250405 IErMin= 2 ErrMin= 2.02D-04 ErrMax= 2.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-04 BMatP= 1.08D-04 IDIUse=3 WtCom= 3.74D-01 WtEn= 6.26D-01 Coeff-Com: -0.510D-01 0.677D+00 0.374D+00 Coeff-En: 0.000D+00 0.597D+00 0.403D+00 Coeff: -0.191D-01 0.627D+00 0.392D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=2.45D-03 DE= 5.48D-05 OVMax= 3.91D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 1.08D+00 4.01D-01 E= -2771.97828604615 Delta-E= -0.000188293148 Rises=F Damp=F DIIS: error= 8.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.97828604615 IErMin= 4 ErrMin= 8.30D-05 ErrMax= 8.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 1.08D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-01 0.206D+00 0.245D+00 0.568D+00 Coeff: -0.193D-01 0.206D+00 0.245D+00 0.568D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=6.73D-06 MaxDP=6.78D-04 DE=-1.88D-04 OVMax= 1.03D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.07D-06 CP: 1.00D+00 1.09D+00 4.88D-01 6.55D-01 E= -2771.97830190796 Delta-E= -0.000015861804 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.97830190796 IErMin= 5 ErrMin= 2.21D-05 ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 2.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-02 0.583D-01 0.109D+00 0.331D+00 0.509D+00 Coeff: -0.650D-02 0.583D-01 0.109D+00 0.331D+00 0.509D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=1.44D-04 DE=-1.59D-05 OVMax= 2.91D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.28D-06 CP: 1.00D+00 1.09D+00 4.97D-01 7.14D-01 6.98D-01 E= -2771.97830304499 Delta-E= -0.000001137032 Rises=F Damp=F DIIS: error= 8.06D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.97830304499 IErMin= 6 ErrMin= 8.06D-06 ErrMax= 8.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 1.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-03-0.190D-02 0.192D-01 0.870D-01 0.263D+00 0.633D+00 Coeff: -0.418D-03-0.190D-02 0.192D-01 0.870D-01 0.263D+00 0.633D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=6.52D-07 MaxDP=7.22D-05 DE=-1.14D-06 OVMax= 1.03D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.22D-07 CP: 1.00D+00 1.09D+00 5.01D-01 7.31D-01 7.37D-01 CP: 6.84D-01 E= -2771.97830313400 Delta-E= -0.000000089007 Rises=F Damp=F DIIS: error= 3.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.97830313400 IErMin= 7 ErrMin= 3.07D-06 ErrMax= 3.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-03-0.735D-02 0.706D-03 0.196D-01 0.108D+00 0.380D+00 Coeff-Com: 0.499D+00 Coeff: 0.391D-03-0.735D-02 0.706D-03 0.196D-01 0.108D+00 0.380D+00 Coeff: 0.499D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=2.45D-05 DE=-8.90D-08 OVMax= 4.63D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 1.00D+00 1.09D+00 5.01D-01 7.31D-01 7.53D-01 CP: 7.41D-01 6.12D-01 E= -2771.97830315112 Delta-E= -0.000000017128 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.97830315112 IErMin= 8 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-09 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-03-0.456D-02-0.231D-02 0.258D-03 0.324D-01 0.157D+00 Coeff-Com: 0.314D+00 0.503D+00 Coeff: 0.312D-03-0.456D-02-0.231D-02 0.258D-03 0.324D-01 0.157D+00 Coeff: 0.314D+00 0.503D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=8.99D-08 MaxDP=1.09D-05 DE=-1.71D-08 OVMax= 1.33D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.43D-08 CP: 1.00D+00 1.09D+00 5.01D-01 7.31D-01 7.56D-01 CP: 7.55D-01 6.70D-01 6.78D-01 E= -2771.97830315350 Delta-E= -0.000000002372 Rises=F Damp=F DIIS: error= 3.51D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.97830315350 IErMin= 9 ErrMin= 3.51D-07 ErrMax= 3.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-10 BMatP= 3.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.965D-04-0.117D-02-0.123D-02-0.269D-02 0.119D-03 0.225D-01 Coeff-Com: 0.822D-01 0.261D+00 0.639D+00 Coeff: 0.965D-04-0.117D-02-0.123D-02-0.269D-02 0.119D-03 0.225D-01 Coeff: 0.822D-01 0.261D+00 0.639D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=2.02D-06 DE=-2.37D-09 OVMax= 3.19D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.21D-08 CP: 1.00D+00 1.09D+00 5.01D-01 7.32D-01 7.57D-01 CP: 7.60D-01 6.92D-01 7.49D-01 7.63D-01 E= -2771.97830315397 Delta-E= -0.000000000469 Rises=F Damp=F DIIS: error= 9.33D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.97830315397 IErMin=10 ErrMin= 9.33D-08 ErrMax= 9.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-11 BMatP= 2.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-04-0.437D-04-0.366D-03-0.145D-02-0.383D-02-0.652D-02 Coeff-Com: 0.602D-02 0.790D-01 0.341D+00 0.586D+00 Coeff: 0.124D-04-0.437D-04-0.366D-03-0.145D-02-0.383D-02-0.652D-02 Coeff: 0.602D-02 0.790D-01 0.341D+00 0.586D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=1.01D-06 DE=-4.69D-10 OVMax= 2.18D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.35D-09 CP: 1.00D+00 1.09D+00 5.01D-01 7.32D-01 7.57D-01 CP: 7.61D-01 6.93D-01 7.68D-01 8.38D-01 6.83D-01 E= -2771.97830315385 Delta-E= 0.000000000120 Rises=F Damp=F DIIS: error= 5.95D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2771.97830315397 IErMin=11 ErrMin= 5.95D-08 ErrMax= 5.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-12 BMatP= 3.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-05 0.126D-03-0.754D-04-0.580D-03-0.247D-02-0.705D-02 Coeff-Com: -0.667D-02 0.181D-01 0.141D+00 0.388D+00 0.470D+00 Coeff: -0.438D-05 0.126D-03-0.754D-04-0.580D-03-0.247D-02-0.705D-02 Coeff: -0.667D-02 0.181D-01 0.141D+00 0.388D+00 0.470D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=5.16D-09 MaxDP=5.54D-07 DE= 1.20D-10 OVMax= 1.16D-06 SCF Done: E(RB3LYP) = -2771.97830315 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0072 KE= 2.752190418391D+03 PE=-1.819819011601D+04 EE= 6.815020058414D+03 Leave Link 502 at Thu Oct 23 00:03:31 2014, MaxMem= 1048576000 cpu: 1390.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 00:03:32 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 00:03:32 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 00:04:22 2014, MaxMem= 1048576000 cpu: 397.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.37252353D-01 3.28794030D-01 1.22731366D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000387948 -0.000588420 0.000787350 2 6 -0.000283767 0.000288229 0.000917419 3 6 0.000047478 -0.000833689 -0.000277159 4 6 -0.000183872 0.000037908 -0.000425329 5 6 -0.000295235 0.000688546 0.000280531 6 1 0.000270067 -0.000059867 0.000344542 7 1 0.000178621 0.000025886 0.000039625 8 1 0.000317294 -0.000096468 -0.000043955 9 1 -0.000179371 0.000120832 -0.000118850 10 8 -0.000310487 0.001219640 -0.000810260 11 8 0.000286198 0.000130566 -0.000702379 12 8 0.000314384 0.000965934 0.000540048 13 1 0.000156744 0.000281440 -0.000346704 14 8 0.000052572 -0.000053960 -0.000002825 15 1 -0.000020235 -0.000003342 0.000309301 16 6 -0.001236824 -0.000140743 -0.000541391 17 8 0.000269977 0.000503995 0.001461247 18 8 0.001990663 -0.001436296 -0.000755910 19 6 -0.000846131 -0.000066113 -0.001635508 20 1 0.000251092 0.000164911 -0.000430275 21 1 -0.000434428 -0.000626811 0.000991992 22 1 0.000029763 -0.000265201 0.000460595 23 6 -0.000752617 -0.000520323 -0.000374458 24 6 0.000506558 -0.000207101 0.000411812 25 6 -0.000332138 -0.000000752 0.000088241 26 6 -0.000870324 -0.000049454 0.000050286 27 6 0.000444680 -0.000615053 0.000120383 28 1 -0.000183230 0.000128233 0.000088376 29 1 0.000010927 0.000273771 -0.000050642 30 1 -0.000141614 0.000245224 0.000095076 31 1 0.000224759 0.000064806 -0.000057904 32 1 0.000203452 -0.000406068 -0.000100083 33 8 -0.001138141 -0.000178865 -0.001078408 34 8 -0.000275672 0.001061025 -0.000099832 35 8 0.000501605 0.000101342 0.000267215 36 1 0.000511910 0.000080083 -0.000230964 37 8 -0.000294634 0.000612195 -0.000006044 38 1 0.000024176 -0.000128676 -0.000019253 39 6 0.001433750 0.001057914 0.000573234 40 8 0.000219186 -0.001129221 -0.000774689 41 8 -0.000130235 -0.000033001 0.001163446 42 6 -0.000029465 -0.000138196 0.000170888 43 1 0.000003671 0.000031626 -0.000011080 44 1 0.000007714 -0.000013887 0.000005447 45 1 -0.000002876 -0.000036666 0.000032509 46 6 -0.000423107 -0.000341615 0.000144897 47 6 0.000017634 -0.000829629 0.000343303 48 6 0.000401170 -0.000206521 -0.000223767 49 6 0.000000879 -0.000456994 0.000763494 50 6 -0.000016417 0.000439402 -0.000388074 51 1 0.000305573 -0.000091602 0.000258234 52 1 -0.000032637 0.000059288 0.000232071 53 1 0.000246732 -0.000231013 0.000099151 54 1 0.000333695 -0.000336476 0.000399992 55 1 0.000016955 -0.000161638 -0.000446377 56 8 -0.000430103 0.000284889 0.000416593 57 8 -0.000798522 0.000246134 -0.001015207 58 1 0.000367074 0.000192304 -0.000119138 59 8 0.000397573 0.000065746 0.000858417 60 1 0.000150650 0.000467844 -0.000038356 61 8 0.000583257 -0.000478441 -0.001110197 62 1 -0.000059188 0.000222887 -0.000004905 63 6 -0.000250917 0.001927324 -0.001042443 64 8 -0.000219795 -0.001170645 0.000092737 65 8 -0.000396842 -0.000510146 0.001035386 66 6 0.000229541 0.000400356 -0.000106777 67 1 -0.000074987 0.000033723 0.000104897 68 1 0.000061344 -0.000175423 -0.000076578 69 1 0.000200380 0.000127354 -0.000002704 70 19 -0.001313834 0.000066956 -0.000480310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001990663 RMS 0.000530359 Leave Link 716 at Thu Oct 23 00:04:22 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002604195 RMS 0.000596858 Search for a local minimum. Step number 30 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .59686D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 DE= -5.31D-04 DEPred=-5.09D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 2.1475D+00 7.5832D-01 Trust test= 1.04D+00 RLast= 2.53D-01 DXMaxT set to 1.28D+00 ITU= 1 1 0 1 1 1 0 0 -1 1 0 1 0 0 -1 0 1 1 1 1 ITU= 1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00125 0.00310 0.00384 0.00430 0.00465 Eigenvalues --- 0.00582 0.00658 0.00843 0.00902 0.01177 Eigenvalues --- 0.01241 0.01375 0.01476 0.01480 0.01528 Eigenvalues --- 0.01570 0.01582 0.01610 0.01651 0.01661 Eigenvalues --- 0.01679 0.01719 0.01743 0.01834 0.02014 Eigenvalues --- 0.02170 0.02241 0.02335 0.02560 0.02819 Eigenvalues --- 0.03002 0.03283 0.03337 0.03692 0.03775 Eigenvalues --- 0.03948 0.04209 0.04306 0.04404 0.04591 Eigenvalues --- 0.04618 0.04687 0.04715 0.04874 0.04915 Eigenvalues --- 0.04934 0.05051 0.05177 0.05289 0.05378 Eigenvalues --- 0.05533 0.05645 0.05807 0.06108 0.06169 Eigenvalues --- 0.06365 0.06434 0.06572 0.06648 0.06782 Eigenvalues --- 0.06878 0.07070 0.07163 0.07244 0.07483 Eigenvalues --- 0.07585 0.07692 0.08204 0.08523 0.09029 Eigenvalues --- 0.09715 0.09864 0.10241 0.10297 0.10361 Eigenvalues --- 0.10718 0.10799 0.10836 0.10941 0.11030 Eigenvalues --- 0.11400 0.12384 0.12671 0.12994 0.14051 Eigenvalues --- 0.14503 0.15395 0.15602 0.15754 0.15834 Eigenvalues --- 0.15903 0.15950 0.15976 0.15993 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16014 Eigenvalues --- 0.16028 0.16184 0.16197 0.16547 0.17234 Eigenvalues --- 0.17447 0.18192 0.18376 0.18582 0.18914 Eigenvalues --- 0.19778 0.20267 0.20781 0.21142 0.21171 Eigenvalues --- 0.21796 0.22160 0.23518 0.23733 0.24215 Eigenvalues --- 0.24544 0.24805 0.24882 0.24984 0.25157 Eigenvalues --- 0.25293 0.25342 0.25872 0.25941 0.26164 Eigenvalues --- 0.26565 0.26667 0.27029 0.27265 0.27967 Eigenvalues --- 0.28852 0.29390 0.30211 0.30690 0.30999 Eigenvalues --- 0.31399 0.31474 0.31485 0.31558 0.31680 Eigenvalues --- 0.31761 0.31815 0.31888 0.31975 0.32003 Eigenvalues --- 0.32042 0.32084 0.32904 0.33551 0.33933 Eigenvalues --- 0.34007 0.34018 0.34145 0.34192 0.34218 Eigenvalues --- 0.34254 0.34336 0.34390 0.34405 0.38275 Eigenvalues --- 0.39038 0.39536 0.40027 0.40631 0.41115 Eigenvalues --- 0.41665 0.42274 0.42601 0.43086 0.43871 Eigenvalues --- 0.43968 0.44157 0.44546 0.44901 0.45122 Eigenvalues --- 0.45429 0.45498 0.46185 0.46648 0.47196 Eigenvalues --- 0.49359 0.52353 0.52899 0.54847 0.56137 Eigenvalues --- 0.57097 0.57328 0.57425 0.57653 0.57880 Eigenvalues --- 0.58076 0.58702 0.66574 0.76753 0.95743 Eigenvalues --- 0.96913 0.98538 2.03967 2.67514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 RFO step: Lambda=-2.38249671D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 5.31D-04 SmlDif= 1.00D-05 RMS Error= 0.1852197850D-02 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.12060 -0.12060 Iteration 1 RMS(Cart)= 0.17004515 RMS(Int)= 0.00696333 Iteration 2 RMS(Cart)= 0.01345004 RMS(Int)= 0.00026348 Iteration 3 RMS(Cart)= 0.00014377 RMS(Int)= 0.00025054 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00025054 ITry= 1 IFail=0 DXMaxC= 1.34D+00 DCOld= 1.00D+10 DXMaxT= 1.28D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53596 -0.00042 0.00010 0.00153 0.00192 2.53788 R2 2.59487 -0.00166 -0.00015 -0.00613 -0.00628 2.58859 R3 2.84763 -0.00186 0.00035 -0.00164 -0.00129 2.84633 R4 2.89617 -0.00075 0.00003 -0.00858 -0.00886 2.88731 R5 2.06428 -0.00019 0.00017 0.00125 0.00142 2.06570 R6 2.72893 -0.00099 -0.00024 -0.00465 -0.00520 2.72373 R7 2.67569 -0.00014 0.00010 -0.00067 -0.00057 2.67512 R8 2.91767 0.00037 0.00011 0.00241 0.00255 2.92022 R9 2.07428 -0.00003 0.00022 0.00280 0.00302 2.07730 R10 2.66714 0.00058 -0.00038 -0.00427 -0.00465 2.66249 R11 2.84758 0.00030 -0.00018 -0.00118 -0.00104 2.84654 R12 2.06509 -0.00016 0.00020 0.00184 0.00205 2.06714 R13 2.69692 0.00023 -0.00010 -0.00039 -0.00050 2.69643 R14 2.04599 -0.00032 0.00026 0.00258 0.00284 2.04883 R15 2.71123 -0.00007 -0.00022 -0.00309 -0.00330 2.70792 R16 1.84337 0.00030 -0.00008 -0.00034 -0.00042 1.84295 R17 1.83216 0.00026 -0.00012 -0.00081 -0.00093 1.83123 R18 2.51390 0.00077 -0.00056 -0.00821 -0.00877 2.50512 R19 2.30675 0.00124 0.00005 0.00144 0.00149 2.30824 R20 2.72261 0.00085 -0.00042 -0.00431 -0.00473 2.71788 R21 2.06191 -0.00031 0.00009 0.00027 0.00036 2.06227 R22 2.06627 -0.00035 0.00014 0.00168 0.00182 2.06809 R23 2.06055 0.00035 -0.00011 -0.00094 -0.00105 2.05951 R24 2.89344 -0.00100 0.00053 0.00517 0.00568 2.89912 R25 2.07045 -0.00022 0.00007 -0.00022 -0.00015 2.07029 R26 2.72565 -0.00085 0.00019 0.00064 0.00084 2.72649 R27 2.89646 -0.00049 0.00014 0.00010 0.00024 2.89670 R28 2.90428 -0.00020 0.00040 0.00270 0.00310 2.90737 R29 2.07480 -0.00021 0.00010 -0.00017 -0.00007 2.07473 R30 2.69066 0.00028 0.00000 0.00052 0.00054 2.69119 R31 2.67857 0.00043 -0.00017 -0.00165 -0.00183 2.67674 R32 2.93693 0.00104 -0.00028 0.00021 -0.00008 2.93685 R33 2.08061 -0.00021 0.00012 0.00073 0.00085 2.08146 R34 2.66848 0.00051 -0.00001 0.00071 0.00070 2.66919 R35 2.92279 -0.00077 0.00011 -0.00021 -0.00010 2.92268 R36 2.07624 -0.00022 0.00017 0.00100 0.00117 2.07741 R37 2.68090 -0.00009 -0.00009 -0.00133 -0.00142 2.67948 R38 2.06561 -0.00014 0.00035 0.00371 0.00406 2.06967 R39 2.70385 -0.00010 -0.00038 -0.00619 -0.00657 2.69728 R40 1.85890 0.00043 -0.00008 0.00046 0.00038 1.85927 R41 1.83269 0.00013 -0.00009 -0.00041 -0.00050 1.83219 R42 2.51489 -0.00022 0.00010 -0.00124 -0.00114 2.51375 R43 2.30192 0.00024 0.00004 0.00100 0.00104 2.30296 R44 6.86233 -0.00051 0.00007 0.03065 0.03073 6.89305 R45 2.74001 -0.00021 -0.00008 -0.00054 -0.00062 2.73939 R46 2.06265 0.00000 0.00001 0.00004 0.00005 2.06271 R47 2.06470 -0.00001 0.00002 0.00012 0.00014 2.06483 R48 2.05718 -0.00003 0.00002 0.00005 0.00007 2.05725 R49 2.90995 0.00015 -0.00019 -0.00332 -0.00357 2.90638 R50 2.07979 -0.00008 0.00016 0.00199 0.00215 2.08194 R51 2.68356 -0.00002 0.00012 0.00113 0.00125 2.68481 R52 2.90447 0.00049 -0.00021 -0.00021 -0.00042 2.90405 R53 2.95888 -0.00118 0.00026 -0.00043 -0.00007 2.95881 R54 2.06889 -0.00002 0.00010 0.00065 0.00075 2.06964 R55 2.68230 0.00044 -0.00023 -0.00278 -0.00291 2.67938 R56 2.66186 0.00007 0.00010 0.00173 0.00183 2.66369 R57 2.91454 0.00021 0.00008 0.00197 0.00202 2.91656 R58 2.06652 -0.00016 0.00014 0.00090 0.00104 2.06756 R59 2.69062 -0.00001 -0.00011 -0.00087 -0.00098 2.68963 R60 2.96077 0.00130 0.00007 0.00630 0.00627 2.96703 R61 2.06487 -0.00016 0.00008 0.00016 0.00024 2.06511 R62 2.70501 -0.00007 0.00006 0.00147 0.00152 2.70653 R63 2.05640 -0.00062 0.00034 0.00180 0.00214 2.05854 R64 1.83854 0.00033 -0.00012 -0.00060 -0.00071 1.83783 R65 1.83321 0.00032 -0.00013 -0.00092 -0.00105 1.83216 R66 1.83797 0.00000 -0.00001 0.00039 0.00038 1.83835 R67 2.49812 -0.00001 0.00021 0.00185 0.00205 2.50017 R68 2.31285 -0.00013 -0.00004 -0.00117 -0.00121 2.31164 R69 2.74483 0.00027 -0.00002 0.00165 0.00163 2.74646 R70 2.05776 -0.00004 0.00006 -0.00004 0.00002 2.05778 R71 2.05981 0.00000 0.00007 0.00083 0.00091 2.06072 R72 2.05933 0.00002 0.00002 0.00017 0.00019 2.05952 A1 2.14898 0.00074 0.00023 0.00834 0.00730 2.15628 A2 2.21845 0.00122 -0.00012 -0.00178 -0.00131 2.21714 A3 1.91077 -0.00199 -0.00012 -0.00798 -0.00752 1.90325 A4 1.91336 0.00050 -0.00002 -0.00056 -0.00024 1.91313 A5 1.99180 -0.00008 -0.00022 -0.00578 -0.00793 1.98388 A6 2.01756 -0.00006 -0.00001 -0.00048 -0.00006 2.01750 A7 1.86308 -0.00037 0.00071 0.01120 0.01244 1.87551 A8 1.91932 -0.00016 0.00057 0.00651 0.00685 1.92616 A9 1.74804 0.00009 -0.00101 -0.01013 -0.01035 1.73769 A10 1.91598 0.00001 -0.00010 -0.00422 -0.00552 1.91047 A11 1.86652 0.00000 0.00018 0.00117 0.00182 1.86834 A12 2.00335 -0.00056 -0.00011 -0.00657 -0.00654 1.99680 A13 1.87983 0.00002 -0.00027 -0.00200 -0.00191 1.87791 A14 1.88932 0.00015 -0.00009 -0.00276 -0.00250 1.88682 A15 1.90528 0.00041 0.00038 0.01480 0.01497 1.92025 A16 1.90332 -0.00002 0.00031 0.00639 0.00605 1.90938 A17 1.85766 0.00003 -0.00008 -0.00167 -0.00157 1.85610 A18 1.96279 -0.00002 -0.00031 -0.00468 -0.00476 1.95804 A19 1.91852 0.00006 -0.00029 -0.00483 -0.00477 1.91375 A20 1.96720 -0.00010 0.00025 0.00244 0.00274 1.96994 A21 1.85037 0.00005 0.00008 0.00176 0.00171 1.85208 A22 2.08801 -0.00072 0.00032 0.00747 0.00688 2.09489 A23 2.10611 0.00028 -0.00004 -0.00330 -0.00289 2.10322 A24 2.08844 0.00043 -0.00028 -0.00435 -0.00418 2.08426 A25 2.10917 0.00031 0.00000 -0.00204 -0.00488 2.10429 A26 2.14420 0.00190 -0.00004 0.00360 0.00356 2.14777 A27 1.95825 0.00067 -0.00054 -0.00024 -0.00078 1.95747 A28 1.89740 0.00023 -0.00027 -0.00213 -0.00240 1.89500 A29 2.12182 -0.00012 -0.00031 -0.00888 -0.00921 2.11262 A30 2.09228 -0.00246 0.00033 -0.00183 -0.00151 2.09077 A31 2.06785 0.00260 -0.00004 0.01038 0.01033 2.07818 A32 2.19768 -0.00112 0.00061 0.00205 0.00266 2.20034 A33 1.84847 -0.00107 0.00093 0.00536 0.00630 1.85476 A34 1.89732 0.00205 -0.00170 -0.01302 -0.01473 1.88258 A35 1.95065 0.00003 -0.00003 0.00146 0.00141 1.95207 A36 1.91202 -0.00043 0.00071 0.00645 0.00719 1.91920 A37 1.92528 -0.00015 0.00006 -0.00038 -0.00033 1.92495 A38 1.92817 -0.00044 0.00005 0.00028 0.00030 1.92847 A39 1.91621 0.00021 0.00007 0.00017 0.00022 1.91643 A40 1.89678 -0.00060 0.00023 -0.00181 -0.00160 1.89518 A41 1.99894 0.00107 -0.00025 0.00753 0.00729 2.00624 A42 1.91295 0.00035 -0.00004 -0.00073 -0.00076 1.91219 A43 1.89884 -0.00084 0.00023 0.00014 0.00035 1.89919 A44 1.83766 -0.00022 -0.00025 -0.00576 -0.00599 1.83166 A45 1.89396 -0.00043 0.00065 0.00716 0.00782 1.90178 A46 1.96749 -0.00033 0.00014 -0.00172 -0.00160 1.96589 A47 1.94902 0.00078 0.00021 -0.00293 -0.00272 1.94631 A48 1.89678 0.00024 -0.00015 -0.00173 -0.00188 1.89490 A49 1.83626 -0.00044 -0.00025 -0.00108 -0.00133 1.83493 A50 1.91485 0.00015 -0.00061 0.00046 -0.00015 1.91470 A51 1.93052 -0.00061 0.00032 0.00274 0.00305 1.93358 A52 1.86961 -0.00011 0.00015 0.00108 0.00125 1.87086 A53 1.94701 0.00000 0.00040 0.00052 0.00092 1.94792 A54 1.88760 0.00013 -0.00015 -0.00111 -0.00125 1.88635 A55 1.87941 0.00072 -0.00085 -0.00533 -0.00619 1.87323 A56 1.94937 -0.00014 0.00014 0.00217 0.00230 1.95167 A57 1.95090 -0.00010 -0.00009 -0.00355 -0.00368 1.94722 A58 1.84469 0.00031 -0.00023 -0.00069 -0.00093 1.84376 A59 1.97132 0.00003 0.00003 0.00035 0.00041 1.97173 A60 1.88238 -0.00017 -0.00010 0.00140 0.00131 1.88369 A61 1.86675 -0.00016 0.00052 0.00303 0.00355 1.87030 A62 1.94717 0.00008 -0.00014 -0.00061 -0.00076 1.94640 A63 1.82037 -0.00026 0.00019 0.00245 0.00261 1.82299 A64 1.95981 -0.00107 0.00025 -0.00445 -0.00418 1.95563 A65 1.92793 0.00101 0.00004 0.00559 0.00561 1.93354 A66 1.86932 0.00056 -0.00012 -0.00584 -0.00601 1.86331 A67 1.94318 -0.00031 -0.00008 0.00234 0.00228 1.94546 A68 1.93934 0.00002 -0.00026 -0.00026 -0.00050 1.93884 A69 2.02287 0.00067 -0.00029 -0.00404 -0.00434 2.01853 A70 2.11261 0.00211 -0.00012 0.00073 0.00061 2.11322 A71 1.88366 0.00065 -0.00006 0.00276 0.00270 1.88637 A72 1.89561 -0.00002 -0.00002 -0.00021 -0.00023 1.89538 A73 1.92953 -0.00151 0.00032 -0.00081 -0.00054 1.92899 A74 2.19212 0.00034 0.00007 0.00182 0.00182 2.19394 A75 1.39710 0.00205 0.00090 0.01036 0.01124 1.40834 A76 2.16127 0.00119 -0.00040 -0.00113 -0.00144 2.15983 A77 1.90130 0.00104 0.00279 0.07244 0.07536 1.97666 A78 1.42322 -0.00225 -0.00368 -0.07268 -0.07586 1.34736 A79 2.03432 -0.00017 0.00017 0.00128 0.00145 2.03577 A80 1.91899 0.00007 0.00005 0.00094 0.00099 1.91998 A81 1.92277 -0.00002 0.00006 -0.00043 -0.00037 1.92240 A82 1.83554 -0.00007 -0.00004 -0.00058 -0.00063 1.83492 A83 1.91229 0.00000 -0.00005 -0.00001 -0.00006 1.91223 A84 1.93766 0.00001 0.00000 0.00026 0.00027 1.93792 A85 1.93555 0.00001 -0.00001 -0.00019 -0.00020 1.93535 A86 1.91860 -0.00026 0.00001 -0.00118 -0.00124 1.91736 A87 1.89025 0.00003 -0.00063 -0.01084 -0.01173 1.87852 A88 1.92439 0.00107 0.00099 0.02076 0.02184 1.94623 A89 1.92031 -0.00001 -0.00007 0.00004 -0.00003 1.92028 A90 1.81737 0.00000 0.00010 0.00199 0.00197 1.81934 A91 1.99188 -0.00084 -0.00036 -0.00999 -0.01009 1.98180 A92 1.93799 -0.00005 0.00016 0.00146 0.00170 1.93969 A93 1.94922 0.00061 -0.00033 -0.00109 -0.00147 1.94775 A94 1.94908 -0.00140 0.00057 -0.00022 0.00028 1.94936 A95 1.81258 0.00006 0.00001 0.00407 0.00409 1.81668 A96 1.94030 0.00077 -0.00029 0.00052 0.00023 1.94053 A97 1.86920 0.00017 -0.00019 -0.00470 -0.00487 1.86433 A98 1.94174 0.00004 -0.00023 -0.00004 -0.00036 1.94138 A99 1.90190 0.00019 0.00004 0.00008 0.00020 1.90210 A100 1.96694 -0.00101 0.00052 0.00079 0.00127 1.96821 A101 1.86413 -0.00021 -0.00016 -0.00272 -0.00285 1.86127 A102 1.94333 0.00091 -0.00004 0.00356 0.00355 1.94688 A103 1.83957 0.00011 -0.00016 -0.00206 -0.00224 1.83733 A104 1.97606 -0.00032 0.00048 0.01010 0.01026 1.98632 A105 1.87415 0.00024 0.00016 -0.00155 -0.00136 1.87279 A106 1.91221 -0.00058 -0.00028 -0.00533 -0.00548 1.90674 A107 1.91038 -0.00003 0.00031 0.00254 0.00295 1.91333 A108 1.93566 0.00107 -0.00095 -0.00574 -0.00663 1.92903 A109 1.85013 -0.00040 0.00031 -0.00049 -0.00024 1.84989 A110 1.84640 -0.00067 0.00020 0.00293 0.00314 1.84954 A111 1.91200 0.00087 -0.00084 -0.01132 -0.01212 1.89988 A112 1.92738 -0.00011 0.00047 0.00560 0.00597 1.93335 A113 1.91565 -0.00002 -0.00069 -0.00707 -0.00819 1.90745 A114 1.92796 -0.00003 0.00053 0.00615 0.00680 1.93476 A115 1.93258 -0.00004 0.00031 0.00343 0.00395 1.93653 A116 1.95976 -0.00021 -0.00035 -0.00190 -0.00249 1.95727 A117 1.88893 0.00045 -0.00003 0.00126 0.00123 1.89016 A118 1.90587 0.00059 -0.00021 0.00050 0.00030 1.90617 A119 1.87443 -0.00041 0.00006 -0.00341 -0.00334 1.87108 A120 2.16292 -0.00189 -0.00075 -0.01548 -0.01654 2.14638 A121 2.04817 0.00207 0.00055 0.01283 0.01306 2.06123 A122 2.07032 -0.00016 0.00028 0.00005 0.00002 2.07034 A123 2.21082 -0.00066 -0.00081 -0.00603 -0.00684 2.20397 A124 1.92769 -0.00009 0.00002 -0.00101 -0.00099 1.92670 A125 1.93674 0.00005 0.00031 0.00544 0.00575 1.94249 A126 1.81179 0.00025 -0.00016 -0.00242 -0.00258 1.80921 A127 1.92355 -0.00008 -0.00006 -0.00104 -0.00111 1.92244 A128 1.93167 -0.00004 -0.00006 -0.00023 -0.00029 1.93137 A129 1.93000 -0.00009 -0.00005 -0.00076 -0.00081 1.92920 D1 -0.02963 0.00020 -0.00074 -0.00510 -0.00564 -0.03527 D2 -3.13284 0.00035 -0.00077 0.00045 -0.00020 -3.13304 D3 2.99337 -0.00020 -0.00083 -0.02239 -0.02313 2.97024 D4 -0.10985 -0.00005 -0.00086 -0.01685 -0.01769 -0.12754 D5 0.25935 -0.00041 -0.00281 -0.10001 -0.10276 0.15658 D6 -2.78199 -0.00025 -0.00272 -0.08556 -0.08819 -2.87018 D7 0.55022 0.00056 0.00227 -0.03601 -0.03368 0.51654 D8 -2.53709 -0.00005 0.00283 -0.02907 -0.02620 -2.56329 D9 -2.69666 0.00033 0.00221 -0.05047 -0.04830 -2.74496 D10 0.49920 -0.00027 0.00277 -0.04353 -0.04081 0.45839 D11 1.32503 -0.00015 -0.00155 -0.06536 -0.06700 1.25803 D12 -0.70964 -0.00018 -0.00128 -0.06144 -0.06287 -0.77252 D13 -2.82572 -0.00035 -0.00182 -0.07694 -0.07906 -2.90477 D14 -0.76346 0.00002 -0.00231 -0.07547 -0.07747 -0.84093 D15 -2.79813 -0.00001 -0.00204 -0.07155 -0.07335 -2.87148 D16 1.36898 -0.00018 -0.00258 -0.08705 -0.08953 1.27945 D17 -2.77734 0.00000 -0.00080 -0.05741 -0.05799 -2.83532 D18 1.47118 -0.00003 -0.00053 -0.05349 -0.05386 1.41731 D19 -0.64490 -0.00020 -0.00107 -0.06899 -0.07005 -0.71494 D20 0.17245 0.00043 0.00419 0.13565 0.13955 0.31200 D21 -1.94412 0.00011 0.00385 0.13205 0.13606 -1.80806 D22 2.33900 0.00038 0.00340 0.12535 0.12873 2.46773 D23 -0.72426 -0.00168 -0.00091 -0.02082 -0.02242 -0.74668 D24 1.45349 -0.00119 -0.00047 -0.01651 -0.01704 1.43645 D25 -2.87285 -0.00162 0.00006 -0.00648 -0.00567 -2.87852 D26 0.94035 -0.00027 -0.00082 -0.01846 -0.01974 0.92061 D27 3.00923 -0.00019 -0.00105 -0.02175 -0.02307 2.98616 D28 -1.25504 -0.00012 -0.00116 -0.02310 -0.02445 -1.27949 D29 2.96664 -0.00025 -0.00082 -0.02043 -0.02155 2.94509 D30 -1.24767 -0.00017 -0.00104 -0.02371 -0.02488 -1.27255 D31 0.77125 -0.00010 -0.00116 -0.02507 -0.02626 0.74499 D32 -1.25857 0.00032 -0.00056 -0.00550 -0.00625 -1.26482 D33 0.81031 0.00041 -0.00079 -0.00879 -0.00958 0.80073 D34 2.82922 0.00048 -0.00090 -0.01014 -0.01095 2.81827 D35 -0.06316 0.00010 0.00654 0.15379 0.16086 0.09770 D36 2.08366 -0.00016 0.00627 0.14163 0.14737 2.23102 D37 -2.15789 0.00017 0.00611 0.14580 0.15191 -2.00599 D38 -0.57996 0.00026 0.00235 0.05916 0.06152 -0.51844 D39 2.52365 0.00011 0.00238 0.05369 0.05617 2.57981 D40 -2.61034 0.00019 0.00243 0.06022 0.06264 -2.54770 D41 0.49327 0.00005 0.00246 0.05476 0.05728 0.55055 D42 1.61288 0.00016 0.00237 0.05969 0.06195 1.67483 D43 -1.56670 0.00001 0.00240 0.05423 0.05659 -1.51010 D44 1.53026 0.00000 0.00262 0.05633 0.05865 1.58891 D45 -0.63004 0.00011 0.00225 0.04957 0.05216 -0.57788 D46 -2.72962 0.00006 0.00241 0.05295 0.05532 -2.67430 D47 2.76810 -0.00033 -0.00099 -0.00246 -0.00341 2.76469 D48 -1.49702 -0.00033 -0.00090 -0.01008 -0.01100 -1.50802 D49 0.67847 -0.00033 -0.00102 -0.00946 -0.01050 0.66797 D50 0.36521 0.00026 0.00140 0.04984 0.05126 0.41646 D51 -2.82992 0.00070 0.00085 0.04264 0.04347 -2.78645 D52 2.41359 0.00010 -0.00365 -0.10157 -0.10519 2.30839 D53 -1.81641 0.00006 -0.00316 -0.09768 -0.10088 -1.91728 D54 0.31638 0.00093 -0.00429 -0.10530 -0.10958 0.20681 D55 2.94738 -0.00104 0.00025 -0.02345 -0.02322 2.92416 D56 0.86684 0.00006 -0.00008 -0.01686 -0.01695 0.84990 D57 -1.25651 -0.00014 0.00036 -0.01416 -0.01381 -1.27032 D58 0.85524 -0.00123 0.00011 -0.02156 -0.02146 0.83378 D59 -1.22529 -0.00013 -0.00022 -0.01497 -0.01519 -1.24048 D60 2.93454 -0.00033 0.00022 -0.01228 -0.01205 2.92250 D61 -1.19384 -0.00120 0.00042 -0.01770 -0.01729 -1.21113 D62 3.00881 -0.00010 0.00009 -0.01111 -0.01102 2.99780 D63 0.88546 -0.00031 0.00054 -0.00842 -0.00788 0.87758 D64 0.76519 0.00008 -0.00025 0.00282 0.00254 0.76773 D65 -1.32897 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0.00057 0.00000 0.00057 1.07714 D84 -1.06169 0.00002 0.00006 -0.00373 -0.00368 -1.06537 D85 0.33593 0.00004 0.00011 0.00305 0.00315 0.33908 D86 -1.76431 0.00063 -0.00070 -0.00368 -0.00437 -1.76868 D87 2.51980 0.00093 0.00001 -0.00169 -0.00168 2.51812 D88 1.87451 0.00059 -0.00081 -0.00408 -0.00490 1.86961 D89 -2.35745 0.00022 -0.00007 0.00231 0.00224 -2.35521 D90 -0.31995 0.00035 -0.00068 -0.00006 -0.00074 -0.32070 D91 0.48016 0.00030 -0.00059 -0.00957 -0.01019 0.46997 D92 2.52350 0.00023 -0.00090 -0.01016 -0.01107 2.51243 D93 -1.62609 0.00056 -0.00122 -0.01117 -0.01241 -1.63850 D94 2.52253 -0.00010 -0.00032 -0.00738 -0.00771 2.51482 D95 -1.71731 -0.00017 -0.00062 -0.00797 -0.00860 -1.72591 D96 0.41628 0.00016 -0.00094 -0.00898 -0.00993 0.40635 D97 -1.65146 0.00022 -0.00073 -0.00846 -0.00919 -1.66066 D98 0.39188 0.00014 -0.00103 -0.00905 -0.01008 0.38180 D99 2.52547 0.00047 -0.00135 -0.01007 -0.01141 2.51406 D100 1.20314 -0.00006 0.00124 -0.01055 -0.00930 1.19384 D101 -2.95866 -0.00035 0.00132 -0.01034 -0.00903 -2.96768 D102 -0.88868 0.00018 0.00068 -0.01377 -0.01310 -0.90178 D103 -1.44574 0.00068 0.00011 0.01756 0.01765 -1.42809 D104 0.54249 0.00014 0.00040 0.01478 0.01515 0.55764 D105 2.66826 0.00014 0.00007 0.01373 0.01378 2.68204 D106 2.81696 0.00046 0.00050 0.01952 0.02002 2.83697 D107 -1.47799 -0.00008 0.00079 0.01673 0.01751 -1.46048 D108 0.64778 -0.00008 0.00046 0.01569 0.01615 0.66393 D109 0.72037 0.00055 0.00044 0.01782 0.01825 0.73862 D110 2.70861 0.00001 0.00073 0.01504 0.01575 2.72436 D111 -1.44881 0.00001 0.00040 0.01399 0.01439 -1.43442 D112 -1.32684 -0.00025 -0.00023 -0.00697 -0.00721 -1.33404 D113 2.80280 -0.00003 -0.00050 -0.00486 -0.00534 2.79747 D114 0.74824 0.00023 -0.00061 -0.00804 -0.00866 0.73958 D115 2.39354 -0.00036 -0.00002 -0.01182 -0.01163 2.38190 D116 -1.82590 -0.00032 -0.00116 -0.02431 -0.02567 -1.85157 D117 0.30713 0.00013 -0.00102 -0.02388 -0.02491 0.28222 D118 3.12917 -0.00080 0.00059 0.00889 0.00933 3.13850 D119 -0.03614 -0.00030 -0.00020 0.00341 0.00300 -0.03314 D120 -1.64976 0.00138 0.00266 0.04574 0.04876 -1.60100 D121 -1.00209 -0.00002 -0.00006 0.00444 0.00439 -0.99770 D122 1.10721 0.00002 -0.00005 0.00476 0.00471 1.11192 D123 -3.08930 -0.00002 -0.00006 0.00398 0.00392 -3.08538 D124 -2.80831 0.00037 -0.00428 -0.06599 -0.07033 -2.87864 D125 1.41356 -0.00027 -0.00304 -0.05064 -0.05366 1.35991 D126 -0.72229 -0.00018 -0.00332 -0.05428 -0.05759 -0.77988 D127 1.37635 0.00051 -0.00382 -0.05870 -0.06248 1.31387 D128 -0.68497 -0.00013 -0.00258 -0.04335 -0.04580 -0.73077 D129 -2.82082 -0.00003 -0.00286 -0.04699 -0.04974 -2.87055 D130 -0.81444 0.00083 -0.00360 -0.05255 -0.05615 -0.87059 D131 -2.87575 0.00019 -0.00236 -0.03720 -0.03947 -2.91522 D132 1.27159 0.00028 -0.00265 -0.04085 -0.04341 1.22818 D133 1.34853 -0.00035 0.00203 0.02598 0.02793 1.37646 D134 -0.74894 -0.00005 0.00245 0.03405 0.03658 -0.71236 D135 -2.78415 0.00048 0.00259 0.03781 0.04044 -2.74370 D136 2.48963 0.00004 0.00153 0.18018 0.18160 2.67123 D137 -0.71709 0.00048 0.00281 0.13257 0.13521 -0.58188 D138 -1.73625 0.00026 0.00206 0.18986 0.19199 -1.54426 D139 1.34022 0.00070 0.00334 0.14225 0.14559 1.48581 D140 0.35774 -0.00021 0.00185 0.18575 0.18774 0.54548 D141 -2.84898 0.00023 0.00314 0.13814 0.14135 -2.70763 D142 1.68143 -0.00002 -0.00051 0.00643 0.00596 1.68738 D143 -0.36936 0.00009 -0.00021 0.00974 0.00954 -0.35982 D144 -2.40485 0.00043 -0.00035 0.01177 0.01142 -2.39343 D145 -0.33275 -0.00043 -0.00043 0.00115 0.00072 -0.33203 D146 -2.38354 -0.00032 -0.00012 0.00445 0.00430 -2.37923 D147 1.86415 0.00002 -0.00026 0.00649 0.00619 1.87034 D148 -2.42537 -0.00010 -0.00035 0.00805 0.00774 -2.41763 D149 1.80704 0.00002 -0.00004 0.01135 0.01132 1.81836 D150 -0.22846 0.00035 -0.00018 0.01339 0.01321 -0.21525 D151 -0.76975 0.00035 -0.00002 -0.00021 -0.00005 -0.76980 D152 -2.85948 0.00006 -0.00005 -0.00382 -0.00378 -2.86326 D153 1.36924 -0.00091 0.00036 -0.00429 -0.00384 1.36540 D154 -0.67579 0.00010 -0.00160 -0.02045 -0.02209 -0.69788 D155 1.49931 -0.00044 -0.00118 -0.01831 -0.01948 1.47983 D156 -2.81486 0.00011 -0.00142 -0.01582 -0.01721 -2.83207 D157 0.88431 0.00001 -0.00033 -0.02308 -0.02356 0.86076 D158 2.99504 -0.00007 0.00046 -0.01469 -0.01433 2.98070 D159 -1.28630 -0.00071 0.00077 -0.01882 -0.01810 -1.30440 D160 2.95788 0.00014 -0.00051 -0.02467 -0.02525 2.93263 D161 -1.21458 0.00005 0.00028 -0.01628 -0.01603 -1.23061 D162 0.78727 -0.00058 0.00059 -0.02040 -0.01980 0.76747 D163 -1.32562 0.00062 -0.00081 -0.02685 -0.02773 -1.35335 D164 0.78510 0.00054 -0.00002 -0.01846 -0.01850 0.76660 D165 2.78695 -0.00010 0.00029 -0.02259 -0.02227 2.76468 D166 -0.64771 0.00003 0.00015 0.01389 0.01409 -0.63361 D167 1.54834 0.00001 0.00021 0.01730 0.01747 1.56581 D168 -2.71996 0.00028 -0.00009 0.01467 0.01457 -2.70539 D169 -2.38140 0.00050 0.00257 0.05132 0.05392 -2.32748 D170 -0.36124 0.00017 0.00192 0.04438 0.04635 -0.31489 D171 1.77186 0.00009 0.00234 0.04963 0.05197 1.82384 D172 1.81167 0.00043 0.00184 0.04494 0.04678 1.85846 D173 -2.45135 0.00011 0.00120 0.03800 0.03922 -2.41214 D174 -0.31825 0.00002 0.00161 0.04325 0.04484 -0.27341 D175 -0.22360 0.00031 0.00183 0.04739 0.04919 -0.17441 D176 1.79656 -0.00001 0.00119 0.04045 0.04162 1.83818 D177 -2.35352 -0.00010 0.00160 0.04569 0.04724 -2.30628 D178 1.59858 0.00007 -0.00256 -0.00299 -0.00566 1.59292 D179 -0.59539 0.00015 -0.00229 -0.00801 -0.01017 -0.60557 D180 -2.66741 -0.00015 -0.00234 -0.00767 -0.01002 -2.67744 D181 0.05862 0.00042 0.00246 0.03139 0.03397 0.09259 D182 -3.01708 -0.00011 0.00115 0.07912 0.08015 -2.93693 D183 -1.24808 -0.00027 -0.00671 -0.13748 -0.14419 -1.39226 D184 0.89047 -0.00039 -0.00656 -0.13577 -0.14233 0.74815 D185 2.96402 -0.00032 -0.00655 -0.13538 -0.14193 2.82209 Item Value Threshold Converged? Maximum Force 0.002604 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 1.343724 0.001800 NO RMS Displacement 0.173813 0.001200 NO Predicted change in Energy=-6.634488D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:04:22 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 -4.329602 0.560406 1.386183 2 6 0 -3.012422 -1.217852 0.354279 3 6 0 -4.181809 -1.374757 -0.616491 4 6 0 -5.513427 -1.221061 0.152385 5 6 0 -5.493801 0.066060 0.934652 6 1 0 -4.140468 -2.401249 -1.007607 7 1 0 -6.302642 -1.179846 -0.603933 8 1 0 -6.419904 0.607037 1.093253 9 1 0 -2.948021 -2.099862 0.996794 10 8 0 -3.123362 -0.065012 1.212244 11 8 0 -1.756137 -0.948645 -0.240056 12 8 0 -4.182148 -0.452381 -1.681530 13 1 0 -3.379047 0.100858 -1.689175 14 8 0 -5.801513 -2.358825 0.963868 15 1 0 -5.428344 -2.211340 1.845935 16 6 0 -4.096266 1.917142 1.997329 17 8 0 -5.055235 2.538153 2.669702 18 8 0 -3.030664 2.487361 1.820335 19 6 0 -6.176511 1.912635 3.317770 20 1 0 -6.231245 2.344537 4.318475 21 1 0 -7.077161 2.167891 2.750892 22 1 0 -6.057924 0.830989 3.378918 23 6 0 -0.223927 -0.679746 -1.996231 24 6 0 1.079391 -1.308229 -0.048100 25 6 0 0.905047 -2.711067 -0.655291 26 6 0 -0.571267 -2.949321 -1.078383 27 6 0 -1.287509 -1.620697 -1.415701 28 1 0 0.349800 -1.200806 -2.770550 29 1 0 1.157112 -3.439860 0.131181 30 1 0 -0.522822 -3.550458 -1.997506 31 1 0 -2.107581 -1.783680 -2.123114 32 1 0 0.486879 -1.242341 0.873837 33 8 0 0.660462 -0.272684 -0.931423 34 8 0 2.417786 -1.079451 0.355325 35 8 0 1.705493 -2.882797 -1.806322 36 1 0 2.647909 -2.894433 -1.523928 37 8 0 -1.337349 -3.594469 -0.074690 38 1 0 -1.105921 -4.535963 -0.066405 39 6 0 -0.767889 0.628887 -2.580407 40 8 0 0.167880 1.243392 -3.298878 41 8 0 -1.885404 1.079196 -2.397247 42 6 0 -0.208255 2.498776 -3.918510 43 1 0 -1.075842 2.351324 -4.564268 44 1 0 -0.444548 3.240825 -3.152062 45 1 0 0.662502 2.802226 -4.497182 46 6 0 4.012378 0.644452 0.665438 47 6 0 6.155531 -0.302917 0.427049 48 6 0 5.761796 -0.553879 -1.067447 49 6 0 4.309383 -1.062503 -1.184981 50 6 0 3.269844 -0.202881 -0.381503 51 1 0 4.479286 1.515688 0.178897 52 1 0 6.403184 -1.339827 -1.477297 53 1 0 4.048012 -1.057211 -2.246058 54 1 0 2.687684 0.429852 -1.050368 55 1 0 6.692301 -1.161889 0.843613 56 8 0 5.010878 -0.177006 1.254255 57 8 0 6.899928 0.884587 0.577305 58 1 0 7.520893 0.952093 -0.168128 59 8 0 5.986268 0.582478 -1.894531 60 1 0 5.783911 1.387159 -1.392988 61 8 0 4.254083 -2.432742 -0.771842 62 1 0 4.057514 -2.438321 0.180886 63 6 0 3.040843 1.257207 1.686352 64 8 0 3.396608 1.568669 2.922008 65 8 0 1.923855 1.573550 1.300806 66 6 0 4.738494 1.494130 3.475227 67 1 0 4.979855 0.468002 3.748310 68 1 0 5.478341 1.879896 2.773107 69 1 0 4.686872 2.125961 4.361735 70 19 0 -0.702956 1.541116 0.950733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1449605 0.0520979 0.0468054 Leave Link 202 at Thu Oct 23 00:04:22 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 5851.9964518295 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 23 00:04:22 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= 9.43D-04 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= 651 652 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:04:24 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:04:24 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_input0081-185347/Gau-62841.chk" B after Tr= -0.017362 -0.001582 -0.001103 Rot= 0.999993 -0.003107 0.001401 0.001718 Ang= -0.44 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= -2771.80318673650 Leave Link 401 at Thu Oct 23 00:04:35 2014, MaxMem= 1048576000 cpu: 91.0 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.88659828586 DIIS: error= 5.86D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.88659828586 IErMin= 1 ErrMin= 5.86D-03 ErrMax= 5.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-02 BMatP= 4.70D-02 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.86D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.916 Goal= None Shift= 0.000 GapD= 0.916 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.34D-04 MaxDP=3.90D-02 OVMax= 4.23D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.33D-04 CP: 9.99D-01 E= -2771.97756156912 Delta-E= -0.090963283265 Rises=F Damp=F DIIS: error= 1.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.97756156912 IErMin= 2 ErrMin= 1.19D-03 ErrMax= 1.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-03 BMatP= 4.70D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 Coeff-Com: -0.516D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.510D-01 0.105D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=1.21D-02 DE=-9.10D-02 OVMax= 1.45D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.04D-04 CP: 9.99D-01 1.08D+00 E= -2771.97752771152 Delta-E= 0.000033857605 Rises=F Damp=F DIIS: error= 2.29D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.97756156912 IErMin= 2 ErrMin= 1.19D-03 ErrMax= 2.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-03 BMatP= 1.12D-03 IDIUse=3 WtCom= 1.73D-01 WtEn= 8.27D-01 Coeff-Com: -0.499D-01 0.641D+00 0.408D+00 Coeff-En: 0.000D+00 0.508D+00 0.492D+00 Coeff: -0.862D-02 0.531D+00 0.478D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=7.68D-05 MaxDP=1.20D-02 DE= 3.39D-05 OVMax= 1.15D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.05D-05 CP: 9.99D-01 1.09D+00 3.78D-01 E= -2771.97877713648 Delta-E= -0.001249424970 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.97877713648 IErMin= 4 ErrMin= 1.09D-03 ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-04 BMatP= 1.12D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: -0.196D-01 0.205D+00 0.325D+00 0.490D+00 Coeff-En: 0.000D+00 0.000D+00 0.203D+00 0.797D+00 Coeff: -0.194D-01 0.203D+00 0.323D+00 0.494D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=2.72D-05 MaxDP=3.80D-03 DE=-1.25D-03 OVMax= 5.06D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 9.99D-01 1.10D+00 5.36D-01 5.79D-01 E= -2771.97908671623 Delta-E= -0.000309579740 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.97908671623 IErMin= 5 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 4.31D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.703D-02 0.617D-01 0.163D+00 0.317D+00 0.465D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.703D-02 0.617D-01 0.163D+00 0.317D+00 0.465D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=6.73D-06 MaxDP=1.08D-03 DE=-3.10D-04 OVMax= 7.82D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.21D-06 CP: 9.99D-01 1.10D+00 5.43D-01 6.44D-01 6.63D-01 E= -2771.97910331128 Delta-E= -0.000016595055 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.97910331128 IErMin= 6 ErrMin= 2.81D-05 ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 2.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-03-0.387D-02 0.263D-01 0.743D-01 0.224D+00 0.680D+00 Coeff: -0.261D-03-0.387D-02 0.263D-01 0.743D-01 0.224D+00 0.680D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=1.85D-04 DE=-1.66D-05 OVMax= 2.29D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 9.99D-01 1.10D+00 5.49D-01 6.57D-01 7.02D-01 CP: 7.30D-01 E= -2771.97910423067 Delta-E= -0.000000919394 Rises=F Damp=F DIIS: error= 8.30D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.97910423067 IErMin= 7 ErrMin= 8.30D-06 ErrMax= 8.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-03-0.757D-02-0.773D-03 0.109D-01 0.730D-01 0.343D+00 Coeff-Com: 0.581D+00 Coeff: 0.463D-03-0.757D-02-0.773D-03 0.109D-01 0.730D-01 0.343D+00 Coeff: 0.581D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=6.68D-07 MaxDP=4.15D-05 DE=-9.19D-07 OVMax= 6.34D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.34D-07 CP: 9.99D-01 1.10D+00 5.49D-01 6.60D-01 7.18D-01 CP: 7.86D-01 7.00D-01 E= -2771.97910434190 Delta-E= -0.000000111226 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.97910434190 IErMin= 8 ErrMin= 1.85D-06 ErrMax= 1.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-09 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-03-0.319D-02-0.279D-02-0.155D-02 0.143D-01 0.102D+00 Coeff-Com: 0.269D+00 0.622D+00 Coeff: 0.236D-03-0.319D-02-0.279D-02-0.155D-02 0.143D-01 0.102D+00 Coeff: 0.269D+00 0.622D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=1.02D-05 DE=-1.11D-07 OVMax= 2.43D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 9.99D-01 1.10D+00 5.49D-01 6.60D-01 7.20D-01 CP: 7.98D-01 7.66D-01 8.06D-01 E= -2771.97910434955 Delta-E= -0.000000007652 Rises=F Damp=F DIIS: error= 5.94D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.97910434955 IErMin= 9 ErrMin= 5.94D-07 ErrMax= 5.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 8.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.632D-04-0.656D-03-0.145D-02-0.247D-02-0.244D-02 0.795D-02 Coeff-Com: 0.659D-01 0.341D+00 0.592D+00 Coeff: 0.632D-04-0.656D-03-0.145D-02-0.247D-02-0.244D-02 0.795D-02 Coeff: 0.659D-01 0.341D+00 0.592D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=8.22D-08 MaxDP=7.30D-06 DE=-7.65D-09 OVMax= 1.39D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.97D-08 CP: 9.99D-01 1.10D+00 5.49D-01 6.60D-01 7.21D-01 CP: 8.00D-01 7.80D-01 8.83D-01 7.50D-01 E= -2771.97910435057 Delta-E= -0.000000001022 Rises=F Damp=F DIIS: error= 3.29D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.97910435057 IErMin=10 ErrMin= 3.29D-07 ErrMax= 3.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-10 BMatP= 1.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-06 0.137D-03-0.393D-03-0.119D-02-0.362D-02-0.111D-01 Coeff-Com: -0.394D-02 0.103D+00 0.358D+00 0.559D+00 Coeff: -0.546D-06 0.137D-03-0.393D-03-0.119D-02-0.362D-02-0.111D-01 Coeff: -0.394D-02 0.103D+00 0.358D+00 0.559D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.43D-08 MaxDP=3.46D-06 DE=-1.02D-09 OVMax= 7.07D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 9.99D-01 1.10D+00 5.49D-01 6.60D-01 7.21D-01 CP: 8.00D-01 7.85D-01 9.03D-01 8.18D-01 6.03D-01 E= -2771.97910435126 Delta-E= -0.000000000688 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.97910435126 IErMin=11 ErrMin= 1.10D-07 ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-11 BMatP= 3.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D-05 0.144D-03-0.100D-03-0.483D-03-0.190D-02-0.723D-02 Coeff-Com: -0.859D-02 0.281D-01 0.154D+00 0.328D+00 0.508D+00 Coeff: -0.629D-05 0.144D-03-0.100D-03-0.483D-03-0.190D-02-0.723D-02 Coeff: -0.859D-02 0.281D-01 0.154D+00 0.328D+00 0.508D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=8.59D-07 DE=-6.88D-10 OVMax= 1.81D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.73D-09 CP: 9.99D-01 1.10D+00 5.49D-01 6.60D-01 7.21D-01 CP: 8.00D-01 7.85D-01 9.08D-01 8.28D-01 6.64D-01 CP: 6.58D-01 E= -2771.97910435121 Delta-E= 0.000000000056 Rises=F Damp=F DIIS: error= 3.17D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2771.97910435126 IErMin=12 ErrMin= 3.17D-08 ErrMax= 3.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-12 BMatP= 3.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-05 0.532D-04 0.255D-06-0.876D-04-0.466D-03-0.215D-02 Coeff-Com: -0.396D-02-0.785D-03 0.271D-01 0.909D-01 0.271D+00 0.618D+00 Coeff: -0.294D-05 0.532D-04 0.255D-06-0.876D-04-0.466D-03-0.215D-02 Coeff: -0.396D-02-0.785D-03 0.271D-01 0.909D-01 0.271D+00 0.618D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.13D-09 MaxDP=1.99D-07 DE= 5.64D-11 OVMax= 3.13D-07 SCF Done: E(RB3LYP) = -2771.97910435 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0072 KE= 2.752210585890D+03 PE=-1.818430637183D+04 EE= 6.808120229764D+03 Leave Link 502 at Thu Oct 23 00:07:47 2014, MaxMem= 1048576000 cpu: 1527.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 00:07:48 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 00:07:48 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 00:08:37 2014, MaxMem= 1048576000 cpu: 396.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.28495371D-01 3.87427753D-01 1.17251481D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038751 -0.000517100 0.000249932 2 6 0.000344999 0.000266256 0.001024274 3 6 0.000010717 -0.001594542 -0.000485418 4 6 -0.000352683 0.000157708 -0.001466500 5 6 -0.000365423 0.000710023 0.000013540 6 1 0.000015905 0.000073617 0.000604608 7 1 0.000450614 0.000096358 0.000152289 8 1 0.001264783 -0.000633574 -0.000723480 9 1 0.000211786 0.000039640 -0.000147135 10 8 -0.000291386 0.000746353 -0.000684992 11 8 -0.000138182 0.000195173 -0.000924518 12 8 -0.000236195 0.001742264 0.000287543 13 1 0.000491533 0.000285574 -0.000319597 14 8 0.000018027 0.000007879 0.000064652 15 1 0.000176957 -0.000251324 0.000584578 16 6 0.000908656 -0.002326204 -0.001873472 17 8 0.000659556 0.003691059 0.003305621 18 8 0.000002855 -0.000781080 -0.000488649 19 6 -0.002388681 0.000133151 -0.002035275 20 1 -0.000213100 0.000530443 -0.000529928 21 1 -0.000407363 -0.001197569 0.002168248 22 1 0.000097281 -0.000343503 0.000785791 23 6 -0.000677214 -0.000020459 -0.000291367 24 6 0.000419826 0.000051434 0.000621839 25 6 -0.000451064 -0.000168012 -0.000317466 26 6 -0.001017133 -0.000291398 -0.000339349 27 6 0.000475026 -0.000745628 -0.000361782 28 1 -0.000544601 0.000184282 0.000231079 29 1 0.000181001 0.000540750 -0.000258731 30 1 -0.000191402 0.000575993 0.000371199 31 1 0.000820111 0.000391347 0.000677434 32 1 0.000186690 -0.001011542 -0.000538882 33 8 -0.001842156 -0.000719385 -0.001676862 34 8 -0.001322390 0.002223535 0.001273216 35 8 0.000061457 0.000455281 0.000139209 36 1 0.000375241 -0.000560387 0.000651841 37 8 -0.000935697 0.001096394 0.000191445 38 1 0.000080565 -0.000278891 0.000029039 39 6 0.001502202 0.000937910 0.000416205 40 8 0.000247679 -0.001428881 -0.000791901 41 8 -0.000657374 -0.000600800 0.001982796 42 6 0.000019753 0.000003868 0.000190858 43 1 0.000021039 -0.000053267 0.000002458 44 1 0.000032475 -0.000070438 -0.000007775 45 1 -0.000058366 0.000011729 0.000031937 46 6 -0.000828640 -0.001525924 -0.000283872 47 6 -0.000664232 -0.000836630 0.001024284 48 6 0.000898082 -0.000616612 -0.000742571 49 6 0.000293400 -0.001114204 0.000227336 50 6 0.001375737 0.000998578 -0.000773469 51 1 -0.000140076 -0.000155280 0.000528353 52 1 -0.000387142 0.000127692 0.000516842 53 1 0.000298562 -0.000089944 0.000210339 54 1 0.000561879 -0.000864366 0.000873561 55 1 -0.000164973 0.000136990 -0.000443272 56 8 0.000279620 0.000735538 0.002400798 57 8 0.000026887 0.000644795 -0.001326837 58 1 0.000752438 0.000161170 -0.000348525 59 8 0.000149684 -0.000023355 0.000692128 60 1 0.000017378 0.000919924 0.000142212 61 8 0.002298149 -0.000207467 -0.001788891 62 1 -0.000508463 0.000247497 0.000005954 63 6 0.000961487 0.005344044 -0.002769084 64 8 0.000030352 -0.002318879 0.000346355 65 8 -0.001296720 -0.002144126 0.001784217 66 6 -0.000231978 0.000551528 -0.001003613 67 1 -0.000327565 -0.000516268 -0.000241516 68 1 -0.000109893 -0.000349364 0.000007993 69 1 0.000628680 -0.000135492 0.000128864 70 19 -0.000860227 -0.000523882 -0.000956137 ------------------------------------------------------------------- Cartesian Forces: Max 0.005344044 RMS 0.000968707 Leave Link 716 at Thu Oct 23 00:08:37 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005904919 RMS 0.001031807 Search for a local minimum. Step number 31 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10318D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 DE= -8.01D-04 DEPred=-6.63D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.89D-01 DXNew= 2.1475D+00 2.3670D+00 Trust test= 1.21D+00 RLast= 7.89D-01 DXMaxT set to 2.15D+00 ITU= 1 1 1 0 1 1 1 0 0 -1 1 0 1 0 0 -1 0 1 1 1 ITU= 1 1 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.00302 0.00361 0.00435 0.00475 Eigenvalues --- 0.00580 0.00678 0.00831 0.00907 0.01078 Eigenvalues --- 0.01240 0.01399 0.01474 0.01480 0.01525 Eigenvalues --- 0.01578 0.01598 0.01635 0.01651 0.01670 Eigenvalues --- 0.01716 0.01721 0.01747 0.01828 0.02015 Eigenvalues --- 0.02175 0.02263 0.02372 0.02558 0.02791 Eigenvalues --- 0.03009 0.03278 0.03326 0.03681 0.03801 Eigenvalues --- 0.03964 0.04312 0.04344 0.04381 0.04627 Eigenvalues --- 0.04646 0.04704 0.04719 0.04865 0.04920 Eigenvalues --- 0.04996 0.05065 0.05244 0.05282 0.05390 Eigenvalues --- 0.05518 0.05585 0.05823 0.06059 0.06198 Eigenvalues --- 0.06364 0.06487 0.06568 0.06645 0.06810 Eigenvalues --- 0.06880 0.07047 0.07185 0.07256 0.07490 Eigenvalues --- 0.07633 0.07712 0.08276 0.08695 0.09054 Eigenvalues --- 0.09723 0.09862 0.10249 0.10298 0.10357 Eigenvalues --- 0.10675 0.10797 0.10808 0.10955 0.11002 Eigenvalues --- 0.11349 0.12282 0.12493 0.13013 0.14042 Eigenvalues --- 0.14482 0.15384 0.15595 0.15748 0.15821 Eigenvalues --- 0.15896 0.15953 0.15974 0.15993 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16011 Eigenvalues --- 0.16062 0.16133 0.16187 0.16576 0.17223 Eigenvalues --- 0.17396 0.18195 0.18221 0.18579 0.18902 Eigenvalues --- 0.19809 0.20404 0.20720 0.21091 0.21601 Eigenvalues --- 0.21696 0.22013 0.23605 0.23811 0.24130 Eigenvalues --- 0.24662 0.24760 0.24845 0.24980 0.25145 Eigenvalues --- 0.25329 0.25343 0.25875 0.26170 0.26374 Eigenvalues --- 0.26550 0.26632 0.27028 0.27178 0.27986 Eigenvalues --- 0.28854 0.29614 0.30156 0.30651 0.31084 Eigenvalues --- 0.31378 0.31467 0.31491 0.31557 0.31680 Eigenvalues --- 0.31763 0.31814 0.31891 0.31975 0.32008 Eigenvalues --- 0.32036 0.32084 0.32976 0.33768 0.33999 Eigenvalues --- 0.34010 0.34049 0.34147 0.34194 0.34218 Eigenvalues --- 0.34332 0.34382 0.34402 0.34657 0.37126 Eigenvalues --- 0.39034 0.39371 0.40128 0.40631 0.41146 Eigenvalues --- 0.41634 0.42255 0.42593 0.43041 0.43893 Eigenvalues --- 0.43934 0.44163 0.44476 0.44745 0.45103 Eigenvalues --- 0.45322 0.45439 0.46007 0.46803 0.47406 Eigenvalues --- 0.49472 0.52539 0.52886 0.54925 0.56184 Eigenvalues --- 0.56954 0.57348 0.57425 0.57641 0.57857 Eigenvalues --- 0.58072 0.58344 0.72049 0.80429 0.95750 Eigenvalues --- 0.97098 0.98424 2.04493 2.67795 RFO step: Lambda=-1.59381429D-03 EMin= 1.01304510D-03 Quartic linear search produced a step of 0.00452. Iteration 1 RMS(Cart)= 0.10795330 RMS(Int)= 0.00198435 Iteration 2 RMS(Cart)= 0.00440270 RMS(Int)= 0.00008860 Iteration 3 RMS(Cart)= 0.00001082 RMS(Int)= 0.00008843 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008843 ITry= 1 IFail=0 DXMaxC= 5.56D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53788 -0.00062 0.00001 0.00052 0.00060 2.53848 R2 2.58859 0.00033 -0.00003 -0.00332 -0.00337 2.58522 R3 2.84633 0.00009 -0.00001 0.00003 0.00002 2.84635 R4 2.88731 -0.00021 -0.00004 -0.00069 -0.00079 2.88652 R5 2.06570 -0.00011 0.00001 -0.00019 -0.00018 2.06552 R6 2.72373 0.00035 -0.00002 -0.00508 -0.00520 2.71853 R7 2.67512 -0.00029 0.00000 0.00245 0.00245 2.67757 R8 2.92022 -0.00053 0.00001 -0.00006 -0.00004 2.92018 R9 2.07730 -0.00029 0.00001 0.00182 0.00183 2.07912 R10 2.66249 0.00135 -0.00002 -0.00281 -0.00283 2.65966 R11 2.84654 -0.00017 0.00000 -0.00123 -0.00114 2.84540 R12 2.06714 -0.00043 0.00001 0.00113 0.00114 2.06828 R13 2.69643 0.00052 0.00000 -0.00004 -0.00004 2.69638 R14 2.04883 -0.00150 0.00001 0.00071 0.00073 2.04956 R15 2.70792 0.00009 -0.00001 -0.00079 -0.00080 2.70712 R16 1.84295 0.00057 0.00000 -0.00070 -0.00070 1.84225 R17 1.83123 0.00056 0.00000 -0.00036 -0.00036 1.83087 R18 2.50512 0.00483 -0.00004 -0.00277 -0.00281 2.50232 R19 2.30824 -0.00029 0.00001 0.00035 0.00035 2.30859 R20 2.71788 0.00282 -0.00002 -0.00057 -0.00060 2.71728 R21 2.06227 -0.00026 0.00000 -0.00029 -0.00028 2.06198 R22 2.06809 -0.00107 0.00001 -0.00107 -0.00106 2.06702 R23 2.05951 0.00039 0.00000 0.00028 0.00028 2.05979 R24 2.89912 -0.00206 0.00003 0.00113 0.00116 2.90028 R25 2.07029 -0.00054 0.00000 -0.00038 -0.00038 2.06991 R26 2.72649 -0.00103 0.00000 -0.00117 -0.00116 2.72533 R27 2.89670 -0.00189 0.00000 -0.00150 -0.00150 2.89520 R28 2.90737 0.00004 0.00001 -0.00136 -0.00133 2.90604 R29 2.07473 -0.00061 0.00000 -0.00069 -0.00069 2.07404 R30 2.69119 0.00072 0.00000 0.00042 0.00044 2.69163 R31 2.67674 0.00276 -0.00001 -0.00113 -0.00113 2.67561 R32 2.93685 0.00176 0.00000 0.00381 0.00380 2.94065 R33 2.08146 -0.00050 0.00000 -0.00003 -0.00002 2.08144 R34 2.66919 -0.00039 0.00000 0.00040 0.00041 2.66959 R35 2.92268 -0.00117 0.00000 0.00132 0.00129 2.92398 R36 2.07741 -0.00063 0.00001 0.00027 0.00027 2.07768 R37 2.67948 0.00025 -0.00001 -0.00134 -0.00135 2.67813 R38 2.06967 -0.00111 0.00002 0.00127 0.00129 2.07096 R39 2.69728 0.00210 -0.00003 -0.00438 -0.00441 2.69287 R40 1.85927 0.00055 0.00000 -0.00034 -0.00034 1.85893 R41 1.83219 0.00029 0.00000 -0.00027 -0.00027 1.83192 R42 2.51375 -0.00021 -0.00001 -0.00005 -0.00005 2.51369 R43 2.30296 0.00068 0.00000 0.00046 0.00046 2.30342 R44 6.89305 -0.00107 0.00014 -0.02471 -0.02458 6.86848 R45 2.73939 -0.00019 0.00000 -0.00126 -0.00127 2.73813 R46 2.06271 -0.00001 0.00000 0.00014 0.00014 2.06285 R47 2.06483 -0.00006 0.00000 0.00016 0.00016 2.06499 R48 2.05725 -0.00006 0.00000 0.00005 0.00005 2.05730 R49 2.90638 -0.00013 -0.00002 -0.00363 -0.00365 2.90274 R50 2.08194 -0.00042 0.00001 0.00064 0.00065 2.08259 R51 2.68481 0.00058 0.00001 0.00319 0.00320 2.68801 R52 2.90405 -0.00078 0.00000 -0.00220 -0.00221 2.90184 R53 2.95881 -0.00061 0.00000 0.00081 0.00082 2.95963 R54 2.06964 -0.00035 0.00000 -0.00001 0.00000 2.06964 R55 2.67938 0.00076 -0.00001 -0.00134 -0.00134 2.67805 R56 2.66369 0.00091 0.00001 0.00183 0.00184 2.66552 R57 2.91656 0.00013 0.00001 0.00219 0.00218 2.91875 R58 2.06756 -0.00051 0.00000 0.00021 0.00022 2.06778 R59 2.68963 0.00025 0.00000 -0.00078 -0.00079 2.68885 R60 2.96703 0.00289 0.00003 0.00785 0.00786 2.97489 R61 2.06511 -0.00028 0.00000 -0.00014 -0.00014 2.06496 R62 2.70653 -0.00062 0.00001 -0.00018 -0.00017 2.70636 R63 2.05854 -0.00134 0.00001 0.00043 0.00044 2.05897 R64 1.83783 0.00076 0.00000 -0.00032 -0.00032 1.83751 R65 1.83216 0.00083 0.00000 -0.00043 -0.00043 1.83173 R66 1.83835 0.00011 0.00000 0.00005 0.00005 1.83840 R67 2.50017 -0.00137 0.00001 0.00182 0.00183 2.50200 R68 2.31164 0.00007 -0.00001 -0.00152 -0.00153 2.31011 R69 2.74646 -0.00043 0.00001 -0.00081 -0.00080 2.74566 R70 2.05778 0.00036 0.00000 0.00077 0.00077 2.05855 R71 2.06072 -0.00020 0.00000 0.00020 0.00020 2.06092 R72 2.05952 -0.00001 0.00000 0.00028 0.00028 2.05979 A1 2.15628 -0.00018 0.00003 0.00422 0.00374 2.16001 A2 2.21714 0.00071 -0.00001 -0.00519 -0.00497 2.21218 A3 1.90325 -0.00056 -0.00003 -0.00029 -0.00011 1.90314 A4 1.91313 0.00108 0.00000 0.00302 0.00313 1.91626 A5 1.98388 -0.00064 -0.00004 -0.00497 -0.00562 1.97825 A6 2.01750 -0.00177 0.00000 -0.00206 -0.00192 2.01557 A7 1.87551 -0.00048 0.00006 0.00782 0.00803 1.88355 A8 1.92616 -0.00037 0.00003 -0.00160 -0.00165 1.92451 A9 1.73769 0.00223 -0.00005 -0.00197 -0.00175 1.73593 A10 1.91047 0.00039 -0.00002 -0.00062 -0.00105 1.90941 A11 1.86834 0.00006 0.00001 0.00322 0.00337 1.87171 A12 1.99680 -0.00079 -0.00003 -0.00757 -0.00753 1.98927 A13 1.87791 -0.00047 -0.00001 -0.00476 -0.00463 1.87328 A14 1.88682 0.00013 -0.00001 -0.00103 -0.00095 1.88587 A15 1.92025 0.00068 0.00007 0.01081 0.01082 1.93106 A16 1.90938 0.00036 0.00003 0.00623 0.00600 1.91538 A17 1.85610 0.00001 -0.00001 0.00062 0.00070 1.85679 A18 1.95804 -0.00033 -0.00002 -0.00671 -0.00665 1.95138 A19 1.91375 -0.00005 -0.00002 -0.00213 -0.00204 1.91171 A20 1.96994 -0.00021 0.00001 0.00066 0.00073 1.97067 A21 1.85208 0.00022 0.00001 0.00112 0.00108 1.85315 A22 2.09489 0.00006 0.00003 0.00432 0.00399 2.09887 A23 2.10322 0.00013 -0.00001 -0.00194 -0.00178 2.10144 A24 2.08426 -0.00020 -0.00002 -0.00260 -0.00244 2.08182 A25 2.10429 0.00044 -0.00002 -0.00264 -0.00368 2.10061 A26 2.14777 -0.00335 0.00002 0.00055 0.00057 2.14833 A27 1.95747 0.00043 0.00000 -0.00173 -0.00173 1.95573 A28 1.89500 0.00061 -0.00001 -0.00126 -0.00127 1.89374 A29 2.11262 0.00333 -0.00004 -0.00072 -0.00087 2.11175 A30 2.09077 -0.00271 -0.00001 -0.00319 -0.00330 2.08747 A31 2.07818 -0.00061 0.00005 0.00248 0.00241 2.08059 A32 2.20034 0.00076 0.00001 -0.00136 -0.00135 2.19899 A33 1.85476 -0.00130 0.00003 -0.00276 -0.00273 1.85203 A34 1.88258 0.00367 -0.00007 0.00631 0.00624 1.88882 A35 1.95207 0.00010 0.00001 -0.00229 -0.00229 1.94978 A36 1.91920 -0.00139 0.00003 0.00235 0.00238 1.92158 A37 1.92495 -0.00034 0.00000 -0.00281 -0.00282 1.92213 A38 1.92847 -0.00071 0.00000 -0.00060 -0.00060 1.92787 A39 1.91643 0.00044 0.00000 0.00031 0.00028 1.91672 A40 1.89518 -0.00012 -0.00001 -0.00148 -0.00149 1.89370 A41 2.00624 -0.00076 0.00003 0.00720 0.00721 2.01344 A42 1.91219 0.00017 0.00000 0.00255 0.00255 1.91474 A43 1.89919 0.00021 0.00000 0.00361 0.00358 1.90277 A44 1.83166 0.00007 -0.00003 -0.01274 -0.01273 1.81893 A45 1.90178 -0.00136 0.00004 0.00186 0.00191 1.90368 A46 1.96589 -0.00084 -0.00001 -0.00204 -0.00207 1.96382 A47 1.94631 0.00232 -0.00001 0.00180 0.00177 1.94808 A48 1.89490 0.00045 -0.00001 0.00337 0.00337 1.89826 A49 1.83493 -0.00063 -0.00001 0.00115 0.00114 1.83607 A50 1.91470 0.00002 0.00000 -0.00576 -0.00575 1.90895 A51 1.93358 -0.00053 0.00001 0.00113 0.00112 1.93469 A52 1.87086 -0.00022 0.00001 0.00023 0.00025 1.87110 A53 1.94792 0.00024 0.00000 -0.00182 -0.00181 1.94611 A54 1.88635 0.00038 -0.00001 -0.00041 -0.00040 1.88595 A55 1.87323 0.00054 -0.00003 0.00265 0.00262 1.87585 A56 1.95167 -0.00042 0.00001 -0.00176 -0.00176 1.94991 A57 1.94722 0.00027 -0.00002 0.00135 0.00126 1.94848 A58 1.84376 -0.00017 0.00000 -0.00028 -0.00027 1.84348 A59 1.97173 0.00066 0.00000 -0.00153 -0.00151 1.97023 A60 1.88369 -0.00014 0.00001 -0.00036 -0.00033 1.88336 A61 1.87030 -0.00091 0.00002 0.00202 0.00206 1.87236 A62 1.94640 0.00029 0.00000 -0.00121 -0.00123 1.94517 A63 1.82299 0.00050 0.00001 0.00231 0.00234 1.82533 A64 1.95563 -0.00066 -0.00002 0.00500 0.00498 1.96061 A65 1.93354 0.00001 0.00003 -0.00014 -0.00013 1.93341 A66 1.86331 0.00027 -0.00003 -0.00524 -0.00532 1.85800 A67 1.94546 -0.00040 0.00001 -0.00157 -0.00156 1.94390 A68 1.93884 0.00027 0.00000 -0.00040 -0.00040 1.93844 A69 2.01853 0.00095 -0.00002 0.00411 0.00405 2.02258 A70 2.11322 0.00282 0.00000 -0.00111 -0.00110 2.11212 A71 1.88637 -0.00083 0.00001 -0.00321 -0.00320 1.88317 A72 1.89538 0.00002 0.00000 -0.00067 -0.00067 1.89471 A73 1.92899 -0.00065 0.00000 -0.00139 -0.00145 1.92754 A74 2.19394 -0.00143 0.00001 0.00173 0.00170 2.19563 A75 1.40834 -0.00026 0.00005 0.01351 0.01351 1.42185 A76 2.15983 0.00208 -0.00001 -0.00060 -0.00056 2.15927 A77 1.97666 0.00147 0.00034 0.04431 0.04471 2.02136 A78 1.34736 -0.00149 -0.00034 -0.05437 -0.05447 1.29289 A79 2.03577 -0.00034 0.00001 0.00072 0.00073 2.03650 A80 1.91998 -0.00007 0.00000 0.00089 0.00089 1.92087 A81 1.92240 -0.00007 0.00000 0.00028 0.00028 1.92268 A82 1.83492 0.00006 0.00000 -0.00010 -0.00010 1.83482 A83 1.91223 0.00006 0.00000 -0.00031 -0.00032 1.91191 A84 1.93792 0.00001 0.00000 -0.00015 -0.00015 1.93777 A85 1.93535 0.00000 0.00000 -0.00057 -0.00057 1.93478 A86 1.91736 -0.00036 -0.00001 -0.00064 -0.00069 1.91666 A87 1.87852 0.00168 -0.00005 -0.00013 -0.00017 1.87835 A88 1.94623 0.00095 0.00010 0.01213 0.01222 1.95845 A89 1.92028 -0.00047 0.00000 0.00111 0.00110 1.92138 A90 1.81934 0.00041 0.00001 0.00402 0.00398 1.82332 A91 1.98180 -0.00229 -0.00005 -0.01619 -0.01620 1.96560 A92 1.93969 0.00037 0.00001 0.00023 0.00025 1.93994 A93 1.94775 0.00068 -0.00001 0.00191 0.00188 1.94963 A94 1.94936 -0.00229 0.00000 -0.00125 -0.00125 1.94810 A95 1.81668 -0.00020 0.00002 0.00027 0.00029 1.81697 A96 1.94053 0.00069 0.00000 -0.00065 -0.00065 1.93988 A97 1.86433 0.00096 -0.00002 -0.00040 -0.00041 1.86392 A98 1.94138 0.00078 0.00000 0.00219 0.00215 1.94353 A99 1.90210 0.00008 0.00000 0.00083 0.00085 1.90295 A100 1.96821 -0.00131 0.00001 -0.00061 -0.00060 1.96761 A101 1.86127 -0.00053 -0.00001 -0.00278 -0.00278 1.85850 A102 1.94688 0.00053 0.00002 0.00186 0.00189 1.94877 A103 1.83733 0.00045 -0.00001 -0.00191 -0.00192 1.83541 A104 1.98632 -0.00076 0.00005 0.00576 0.00574 1.99205 A105 1.87279 0.00038 -0.00001 -0.00465 -0.00464 1.86814 A106 1.90674 -0.00140 -0.00002 -0.00014 -0.00018 1.90655 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0.02231 0.02251 1.86069 D177 -2.30628 -0.00065 0.00021 0.02226 0.02248 -2.28380 D178 1.59292 0.00036 -0.00003 -0.00564 -0.00570 1.58722 D179 -0.60557 0.00066 -0.00005 -0.01516 -0.01518 -0.62074 D180 -2.67744 -0.00016 -0.00005 -0.01423 -0.01427 -2.69170 D181 0.09259 0.00044 0.00015 0.02163 0.02176 0.11435 D182 -2.93693 -0.00216 0.00036 0.01171 0.01210 -2.92483 D183 -1.39226 0.00030 -0.00065 -0.08559 -0.08624 -1.47850 D184 0.74815 -0.00059 -0.00064 -0.08795 -0.08860 0.65955 D185 2.82209 0.00008 -0.00064 -0.08413 -0.08476 2.73733 Item Value Threshold Converged? Maximum Force 0.005905 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 0.555532 0.001800 NO RMS Displacement 0.108654 0.001200 NO Predicted change in Energy=-9.253996D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:08:37 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 -4.334849 0.558919 1.405432 2 6 0 -3.037151 -1.176172 0.293821 3 6 0 -4.203417 -1.281309 -0.686978 4 6 0 -5.536091 -1.150292 0.084221 5 6 0 -5.504657 0.082415 0.948306 6 1 0 -4.174099 -2.291713 -1.121396 7 1 0 -6.321261 -1.047630 -0.671337 8 1 0 -6.430658 0.606325 1.158900 9 1 0 -2.996013 -2.072880 0.917460 10 8 0 -3.126055 -0.034835 1.165012 11 8 0 -1.770527 -0.925662 -0.289735 12 8 0 -4.188192 -0.304862 -1.700479 13 1 0 -3.348460 0.189984 -1.719463 14 8 0 -5.842693 -2.335152 0.817735 15 1 0 -5.490378 -2.240917 1.715327 16 6 0 -4.105350 1.882619 2.086506 17 8 0 -5.046111 2.435777 2.836447 18 8 0 -3.073694 2.500790 1.872055 19 6 0 -6.080055 1.734754 3.548590 20 1 0 -6.096203 2.158656 4.553907 21 1 0 -7.032049 1.925583 3.044867 22 1 0 -5.882116 0.663941 3.596142 23 6 0 -0.214769 -0.690976 -2.033128 24 6 0 1.053134 -1.307485 -0.054596 25 6 0 0.877518 -2.716390 -0.645363 26 6 0 -0.592189 -2.946173 -1.102184 27 6 0 -1.295600 -1.613445 -1.453174 28 1 0 0.360012 -1.226438 -2.796476 29 1 0 1.102136 -3.436546 0.157202 30 1 0 -0.526256 -3.545943 -2.021285 31 1 0 -2.109654 -1.774318 -2.169029 32 1 0 0.447403 -1.222641 0.856706 33 8 0 0.660895 -0.282483 -0.962503 34 8 0 2.386563 -1.079656 0.363440 35 8 0 1.707507 -2.912870 -1.771505 36 1 0 2.640832 -2.923915 -1.460928 37 8 0 -1.380866 -3.591801 -0.117487 38 1 0 -1.154640 -4.534418 -0.110264 39 6 0 -0.725200 0.626640 -2.625239 40 8 0 0.220450 1.201446 -3.363308 41 8 0 -1.821691 1.120427 -2.426125 42 6 0 -0.117235 2.466872 -3.983095 43 1 0 -1.000277 2.350772 -4.614262 44 1 0 -0.312096 3.221344 -3.217005 45 1 0 0.755102 2.734020 -4.577132 46 6 0 3.968015 0.651899 0.651749 47 6 0 6.118272 -0.306395 0.514828 48 6 0 5.774427 -0.617663 -0.981087 49 6 0 4.320496 -1.116571 -1.131951 50 6 0 3.255359 -0.231864 -0.382935 51 1 0 4.449444 1.504743 0.146364 52 1 0 6.419058 -1.428294 -1.334146 53 1 0 4.097385 -1.134093 -2.201519 54 1 0 2.689219 0.375296 -1.088617 55 1 0 6.642757 -1.146294 0.982762 56 8 0 4.948802 -0.149098 1.299648 57 8 0 6.857168 0.888539 0.640419 58 1 0 7.516363 0.917409 -0.073811 59 8 0 6.046152 0.477996 -1.847272 60 1 0 5.843443 1.307293 -1.388211 61 8 0 4.241865 -2.479293 -0.698539 62 1 0 4.023421 -2.463552 0.249328 63 6 0 2.985130 1.296522 1.639892 64 8 0 3.362655 1.679007 2.849919 65 8 0 1.851414 1.561931 1.267534 66 6 0 4.728310 1.673678 3.345892 67 1 0 4.982242 0.686929 3.731256 68 1 0 5.437458 1.966695 2.570882 69 1 0 4.715447 2.409033 4.150367 70 19 0 -0.776214 1.558312 0.887596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1439420 0.0522810 0.0467703 Leave Link 202 at Thu Oct 23 00:08:38 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 5852.1554124185 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 23 00:08:38 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= 9.40D-04 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= 652 652 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:08:39 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:08:39 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_input0081-185347/Gau-62841.chk" B after Tr= -0.018707 0.006634 -0.009370 Rot= 0.999999 -0.000450 0.001464 0.000634 Ang= -0.19 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -2771.80418409333 Leave Link 401 at Thu Oct 23 00:08:51 2014, MaxMem= 1048576000 cpu: 90.5 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.94460312995 DIIS: error= 2.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.94460312995 IErMin= 1 ErrMin= 2.53D-03 ErrMax= 2.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 1.85D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.913 Goal= None Shift= 0.000 GapD= 0.913 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.32D-04 MaxDP=1.72D-02 OVMax= 3.12D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.32D-04 CP: 1.00D+00 E= -2771.97949703179 Delta-E= -0.034893901831 Rises=F Damp=F DIIS: error= 3.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.97949703179 IErMin= 2 ErrMin= 3.34D-04 ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-04 BMatP= 1.85D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03 Coeff-Com: -0.590D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.588D-01 0.106D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=6.25D-05 MaxDP=3.80D-03 DE=-3.49D-02 OVMax= 5.23D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.68D-05 CP: 9.99D-01 1.08D+00 E= -2771.97961960071 Delta-E= -0.000122568923 Rises=F Damp=F DIIS: error= 4.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.97961960071 IErMin= 2 ErrMin= 3.34D-04 ErrMax= 4.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-04 BMatP= 3.67D-04 IDIUse=3 WtCom= 3.20D-01 WtEn= 6.80D-01 Coeff-Com: -0.475D-01 0.617D+00 0.430D+00 Coeff-En: 0.000D+00 0.391D+00 0.609D+00 Coeff: -0.152D-01 0.463D+00 0.552D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=4.40D-05 MaxDP=2.73D-03 DE=-1.23D-04 OVMax= 3.64D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 9.99D-01 1.09D+00 3.44D-01 E= -2771.97989902353 Delta-E= -0.000279422820 Rises=F Damp=F DIIS: error= 2.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.97989902353 IErMin= 4 ErrMin= 2.34D-04 ErrMax= 2.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 3.67D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03 Coeff-Com: -0.148D-01 0.158D+00 0.361D+00 0.496D+00 Coeff-En: 0.000D+00 0.000D+00 0.267D+00 0.733D+00 Coeff: -0.148D-01 0.158D+00 0.360D+00 0.497D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=1.41D-03 DE=-2.79D-04 OVMax= 1.75D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.34D-06 CP: 9.99D-01 1.09D+00 5.56D-01 5.86D-01 E= -2771.98001719669 Delta-E= -0.000118173160 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.98001719669 IErMin= 5 ErrMin= 3.87D-05 ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-06 BMatP= 1.64D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-02 0.534D-01 0.196D+00 0.315D+00 0.442D+00 Coeff: -0.579D-02 0.534D-01 0.196D+00 0.315D+00 0.442D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.55D-06 MaxDP=2.82D-04 DE=-1.18D-04 OVMax= 5.31D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.22D-06 CP: 9.99D-01 1.09D+00 5.62D-01 6.34D-01 6.04D-01 E= -2771.98002152031 Delta-E= -0.000004323618 Rises=F Damp=F DIIS: error= 9.82D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.98002152031 IErMin= 6 ErrMin= 9.82D-06 ErrMax= 9.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-07 BMatP= 5.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-04-0.523D-02 0.316D-01 0.693D-01 0.239D+00 0.665D+00 Coeff: -0.346D-04-0.523D-02 0.316D-01 0.693D-01 0.239D+00 0.665D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=7.81D-05 DE=-4.32D-06 OVMax= 1.33D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.14D-07 CP: 9.99D-01 1.09D+00 5.66D-01 6.46D-01 6.65D-01 CP: 7.01D-01 E= -2771.98002183308 Delta-E= -0.000000312772 Rises=F Damp=F DIIS: error= 3.51D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.98002183308 IErMin= 7 ErrMin= 3.51D-06 ErrMax= 3.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-08 BMatP= 4.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.423D-03-0.727D-02 0.333D-02 0.160D-01 0.103D+00 0.377D+00 Coeff-Com: 0.508D+00 Coeff: 0.423D-03-0.727D-02 0.333D-02 0.160D-01 0.103D+00 0.377D+00 Coeff: 0.508D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=3.51D-07 MaxDP=3.25D-05 DE=-3.13D-07 OVMax= 4.58D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.45D-07 CP: 9.99D-01 1.09D+00 5.66D-01 6.47D-01 6.77D-01 CP: 7.45D-01 6.50D-01 E= -2771.98002187008 Delta-E= -0.000000036998 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.98002187008 IErMin= 8 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-09 BMatP= 4.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-03-0.363D-02-0.193D-02 0.805D-03 0.310D-01 0.140D+00 Coeff-Com: 0.295D+00 0.539D+00 Coeff: 0.247D-03-0.363D-02-0.193D-02 0.805D-03 0.310D-01 0.140D+00 Coeff: 0.295D+00 0.539D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=1.13D-05 DE=-3.70D-08 OVMax= 2.40D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 9.99D-01 1.09D+00 5.66D-01 6.48D-01 6.79D-01 CP: 7.64D-01 7.08D-01 6.94D-01 E= -2771.98002187438 Delta-E= -0.000000004304 Rises=F Damp=F DIIS: error= 5.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.98002187438 IErMin= 9 ErrMin= 5.48D-07 ErrMax= 5.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-10 BMatP= 5.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.738D-04-0.894D-03-0.168D-02-0.226D-02 0.122D-02 0.202D-01 Coeff-Com: 0.903D-01 0.327D+00 0.566D+00 Coeff: 0.738D-04-0.894D-03-0.168D-02-0.226D-02 0.122D-02 0.202D-01 Coeff: 0.903D-01 0.327D+00 0.566D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.35D-08 MaxDP=4.39D-06 DE=-4.30D-09 OVMax= 8.38D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.57D-08 CP: 9.99D-01 1.09D+00 5.66D-01 6.48D-01 6.80D-01 CP: 7.64D-01 7.28D-01 7.79D-01 7.10D-01 E= -2771.98002187529 Delta-E= -0.000000000909 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.98002187529 IErMin=10 ErrMin= 1.60D-07 ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 9.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.596D-05 0.288D-04-0.665D-03-0.138D-02-0.362D-02-0.805D-02 Coeff-Com: 0.857D-02 0.107D+00 0.316D+00 0.581D+00 Coeff: 0.596D-05 0.288D-04-0.665D-03-0.138D-02-0.362D-02-0.805D-02 Coeff: 0.857D-02 0.107D+00 0.316D+00 0.581D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=1.27D-06 DE=-9.09D-10 OVMax= 2.06D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 9.99D-01 1.09D+00 5.66D-01 6.48D-01 6.80D-01 CP: 7.64D-01 7.34D-01 7.99D-01 7.73D-01 7.04D-01 E= -2771.98002187535 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 5.77D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.98002187535 IErMin=11 ErrMin= 5.77D-08 ErrMax= 5.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-05 0.110D-03-0.193D-03-0.525D-03-0.211D-02-0.642D-02 Coeff-Com: -0.492D-02 0.251D-01 0.117D+00 0.324D+00 0.548D+00 Coeff: -0.436D-05 0.110D-03-0.193D-03-0.525D-03-0.211D-02-0.642D-02 Coeff: -0.492D-02 0.251D-01 0.117D+00 0.324D+00 0.548D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.81D-09 MaxDP=4.77D-07 DE=-6.37D-11 OVMax= 8.74D-07 SCF Done: E(RB3LYP) = -2771.98002188 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0072 KE= 2.752222919707D+03 PE=-1.818456838859D+04 EE= 6.808210034586D+03 Leave Link 502 at Thu Oct 23 00:11:46 2014, MaxMem= 1048576000 cpu: 1401.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 00:11:47 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 00:11:47 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 00:12:36 2014, MaxMem= 1048576000 cpu: 395.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.38351930D-01 3.11443713D-01 1.12710307D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001665403 -0.000741812 0.001283484 2 6 0.000589843 -0.001017852 0.000256800 3 6 0.000253252 -0.001421196 -0.000381395 4 6 -0.000260557 -0.000033918 -0.001683945 5 6 0.000132590 0.000953345 0.000753083 6 1 0.000150103 0.000375156 0.000501172 7 1 0.000706944 0.000038436 0.000150355 8 1 0.001157238 -0.000492003 0.000088723 9 1 -0.000059598 -0.000181263 0.000221077 10 8 0.000890285 0.000421388 -0.000577686 11 8 -0.000344879 0.000144766 -0.000664797 12 8 -0.000746109 0.001967794 0.000216690 13 1 0.000842609 0.000050570 -0.000665823 14 8 -0.000286069 0.000114694 0.000313712 15 1 0.000158156 -0.000432176 0.000698290 16 6 0.001118785 -0.000891228 -0.005271701 17 8 0.000064625 0.004614844 0.004337170 18 8 0.000434947 -0.001720484 0.000481037 19 6 -0.002082463 -0.000809249 -0.002206399 20 1 -0.000528929 0.000451500 -0.000471062 21 1 -0.000286983 -0.000924299 0.002052832 22 1 0.000049408 -0.000978507 -0.000052262 23 6 -0.000360363 0.000348169 0.000861168 24 6 0.000700454 0.000675351 -0.000234969 25 6 -0.000599979 -0.000403778 -0.000669188 26 6 -0.000639476 -0.000114259 0.000012736 27 6 0.000316426 -0.000532073 -0.001357572 28 1 -0.000438379 0.000158800 0.000142129 29 1 -0.000054643 0.000493078 -0.000211028 30 1 -0.000192635 0.000833143 0.000282741 31 1 0.000878642 0.000132465 0.000897775 32 1 0.000236192 -0.000771734 -0.000491546 33 8 -0.002290816 -0.000954565 -0.001023440 34 8 -0.001376503 -0.000111944 0.001264259 35 8 -0.000783064 0.000732117 0.000217222 36 1 0.000740267 -0.000908944 0.000196448 37 8 -0.001420551 0.001304890 0.000431193 38 1 0.000067703 -0.000392363 0.000160587 39 6 0.001505656 0.001115602 -0.000468804 40 8 -0.000082431 -0.001903837 -0.000699834 41 8 -0.000818027 -0.000638538 0.002282065 42 6 -0.000032963 0.000373311 0.000040565 43 1 0.000046279 -0.000119181 0.000024050 44 1 0.000054544 -0.000133730 0.000008457 45 1 -0.000083985 0.000010366 0.000008770 46 6 0.000319161 -0.001060852 -0.001048634 47 6 -0.001014159 -0.000888533 0.000918424 48 6 0.000716790 -0.000452540 -0.000334542 49 6 -0.000132432 -0.000882674 -0.000844712 50 6 0.002316200 0.001175087 -0.000923957 51 1 0.000096809 -0.000216711 0.000450166 52 1 -0.000566557 0.000072561 0.000677620 53 1 0.000087859 0.000452906 0.000204280 54 1 0.000742914 -0.000820888 0.000854416 55 1 -0.000095644 0.000139635 -0.000425690 56 8 0.000427093 -0.000114685 0.000761097 57 8 0.000131242 0.000625952 -0.001240688 58 1 0.000850879 0.000032217 -0.000424624 59 8 -0.000094363 0.000020516 0.000483567 60 1 -0.000241956 0.001084685 0.000430399 61 8 0.001427891 0.000643570 -0.000325932 62 1 -0.000491940 -0.000204966 0.000302917 63 6 0.000437639 0.004837970 -0.001151555 64 8 0.000411349 -0.002086904 -0.000352535 65 8 -0.000898581 -0.002093753 0.000682611 66 6 0.000071003 0.001320703 0.000157478 67 1 -0.000249034 -0.000124630 -0.000075141 68 1 -0.000411981 -0.000081206 0.000901041 69 1 0.000509244 -0.000142299 0.000316013 70 19 -0.000009564 0.000083989 -0.001045159 ------------------------------------------------------------------- Cartesian Forces: Max 0.005271701 RMS 0.001026859 Leave Link 716 at Thu Oct 23 00:12:36 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007365262 RMS 0.000988109 Search for a local minimum. Step number 32 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .98811D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 31 32 DE= -9.18D-04 DEPred=-9.25D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 3.6116D+00 1.1957D+00 Trust test= 9.91D-01 RLast= 3.99D-01 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 0 1 1 1 0 0 -1 1 0 1 0 0 -1 0 1 1 ITU= 1 1 1 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.00304 0.00377 0.00432 0.00479 Eigenvalues --- 0.00567 0.00696 0.00711 0.00904 0.01014 Eigenvalues --- 0.01257 0.01436 0.01479 0.01497 0.01543 Eigenvalues --- 0.01565 0.01582 0.01608 0.01651 0.01665 Eigenvalues --- 0.01709 0.01721 0.01815 0.01835 0.02045 Eigenvalues --- 0.02185 0.02286 0.02471 0.02619 0.02904 Eigenvalues --- 0.03056 0.03260 0.03308 0.03655 0.03790 Eigenvalues --- 0.03976 0.04240 0.04360 0.04406 0.04607 Eigenvalues --- 0.04633 0.04663 0.04731 0.04860 0.04870 Eigenvalues --- 0.04976 0.05073 0.05128 0.05328 0.05414 Eigenvalues --- 0.05571 0.05709 0.05842 0.06085 0.06193 Eigenvalues --- 0.06375 0.06446 0.06559 0.06692 0.06794 Eigenvalues --- 0.06904 0.07017 0.07220 0.07329 0.07517 Eigenvalues --- 0.07665 0.07727 0.08307 0.08718 0.09048 Eigenvalues --- 0.09724 0.09839 0.10195 0.10264 0.10352 Eigenvalues --- 0.10534 0.10799 0.10804 0.10855 0.10956 Eigenvalues --- 0.11393 0.12031 0.12511 0.13081 0.13953 Eigenvalues --- 0.14798 0.15184 0.15574 0.15737 0.15842 Eigenvalues --- 0.15880 0.15948 0.15971 0.15995 0.15997 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16022 Eigenvalues --- 0.16065 0.16068 0.16398 0.16590 0.17237 Eigenvalues --- 0.17363 0.18108 0.18195 0.18607 0.19084 Eigenvalues --- 0.19810 0.20445 0.20551 0.20864 0.21133 Eigenvalues --- 0.21657 0.22243 0.23611 0.23999 0.24062 Eigenvalues --- 0.24488 0.24687 0.24799 0.24941 0.25140 Eigenvalues --- 0.25309 0.25622 0.25771 0.26162 0.26446 Eigenvalues --- 0.26600 0.26698 0.27048 0.27628 0.27896 Eigenvalues --- 0.28838 0.29662 0.30118 0.30755 0.31065 Eigenvalues --- 0.31291 0.31466 0.31526 0.31592 0.31696 Eigenvalues --- 0.31749 0.31770 0.31856 0.31945 0.31980 Eigenvalues --- 0.32039 0.32084 0.33238 0.33900 0.33999 Eigenvalues --- 0.34012 0.34090 0.34182 0.34187 0.34218 Eigenvalues --- 0.34330 0.34386 0.34402 0.35050 0.35643 Eigenvalues --- 0.39037 0.39440 0.40380 0.41117 0.41301 Eigenvalues --- 0.41629 0.42393 0.42789 0.43023 0.43731 Eigenvalues --- 0.43924 0.44207 0.44236 0.44619 0.45051 Eigenvalues --- 0.45177 0.45433 0.46107 0.46865 0.47927 Eigenvalues --- 0.49818 0.52065 0.52998 0.54854 0.56078 Eigenvalues --- 0.56444 0.57423 0.57524 0.57666 0.57785 Eigenvalues --- 0.57967 0.58162 0.70523 0.75489 0.95717 Eigenvalues --- 0.96809 0.98422 2.06883 2.67811 RFO step: Lambda=-2.35085659D-03 EMin= 1.05499362D-03 Quartic linear search produced a step of 0.20056. Iteration 1 RMS(Cart)= 0.13457403 RMS(Int)= 0.00258959 Iteration 2 RMS(Cart)= 0.00634310 RMS(Int)= 0.00010902 Iteration 3 RMS(Cart)= 0.00001511 RMS(Int)= 0.00010881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010881 ITry= 1 IFail=0 DXMaxC= 7.38D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53848 -0.00182 0.00012 -0.00245 -0.00227 2.53621 R2 2.58522 0.00140 -0.00068 -0.00092 -0.00163 2.58359 R3 2.84635 -0.00090 0.00000 -0.00074 -0.00073 2.84562 R4 2.88652 -0.00001 -0.00016 0.00016 -0.00005 2.88647 R5 2.06552 0.00027 -0.00004 0.00030 0.00027 2.06578 R6 2.71853 0.00050 -0.00104 -0.00542 -0.00657 2.71197 R7 2.67757 -0.00045 0.00049 -0.00015 0.00035 2.67792 R8 2.92018 -0.00046 -0.00001 -0.00236 -0.00233 2.91785 R9 2.07912 -0.00054 0.00037 -0.00014 0.00023 2.07936 R10 2.65966 0.00173 -0.00057 -0.00030 -0.00087 2.65879 R11 2.84540 -0.00029 -0.00023 -0.00034 -0.00047 2.84494 R12 2.06828 -0.00061 0.00023 -0.00097 -0.00074 2.06754 R13 2.69638 0.00080 -0.00001 0.00182 0.00181 2.69819 R14 2.04956 -0.00121 0.00015 -0.00246 -0.00232 2.04724 R15 2.70712 -0.00081 -0.00016 -0.00450 -0.00466 2.70246 R16 1.84225 0.00077 -0.00014 0.00048 0.00034 1.84259 R17 1.83087 0.00066 -0.00007 0.00092 0.00085 1.83172 R18 2.50232 0.00504 -0.00056 0.00558 0.00502 2.50734 R19 2.30859 -0.00059 0.00007 -0.00023 -0.00016 2.30843 R20 2.71728 0.00281 -0.00012 0.00616 0.00604 2.72332 R21 2.06198 -0.00025 -0.00006 -0.00088 -0.00094 2.06104 R22 2.06702 -0.00086 -0.00021 -0.00349 -0.00370 2.06332 R23 2.05979 0.00097 0.00006 0.00325 0.00330 2.06309 R24 2.90028 -0.00142 0.00023 -0.00339 -0.00318 2.89710 R25 2.06991 -0.00041 -0.00008 -0.00148 -0.00156 2.06836 R26 2.72533 -0.00050 -0.00023 -0.00336 -0.00359 2.72174 R27 2.89520 -0.00129 -0.00030 -0.00260 -0.00290 2.89230 R28 2.90604 0.00057 -0.00027 0.00079 0.00054 2.90658 R29 2.07404 -0.00060 -0.00014 -0.00235 -0.00249 2.07155 R30 2.69163 0.00073 0.00009 0.00148 0.00159 2.69322 R31 2.67561 0.00335 -0.00023 0.00280 0.00257 2.67818 R32 2.94065 0.00099 0.00076 0.00554 0.00630 2.94695 R33 2.08144 -0.00049 0.00000 -0.00166 -0.00166 2.07977 R34 2.66959 -0.00033 0.00008 0.00073 0.00081 2.67040 R35 2.92398 -0.00217 0.00026 -0.00553 -0.00529 2.91869 R36 2.07768 -0.00070 0.00005 -0.00197 -0.00192 2.07577 R37 2.67813 0.00075 -0.00027 0.00021 -0.00006 2.67807 R38 2.07096 -0.00126 0.00026 -0.00258 -0.00232 2.06864 R39 2.69287 0.00334 -0.00088 0.00240 0.00151 2.69438 R40 1.85893 0.00077 -0.00007 0.00055 0.00049 1.85942 R41 1.83192 0.00040 -0.00005 0.00068 0.00062 1.83255 R42 2.51369 -0.00048 -0.00001 -0.00117 -0.00118 2.51251 R43 2.30342 0.00085 0.00009 0.00070 0.00080 2.30422 R44 6.86848 -0.00099 -0.00493 -0.06904 -0.07396 6.79451 R45 2.73813 0.00009 -0.00025 -0.00028 -0.00053 2.73759 R46 2.06285 -0.00004 0.00003 -0.00001 0.00002 2.06286 R47 2.06499 -0.00009 0.00003 -0.00018 -0.00015 2.06484 R48 2.05730 -0.00007 0.00001 -0.00017 -0.00016 2.05714 R49 2.90274 0.00088 -0.00073 0.00041 -0.00031 2.90242 R50 2.08259 -0.00033 0.00013 -0.00060 -0.00047 2.08212 R51 2.68801 0.00042 0.00064 0.00495 0.00560 2.69360 R52 2.90184 0.00106 -0.00044 -0.00036 -0.00080 2.90104 R53 2.95963 -0.00097 0.00016 0.00032 0.00047 2.96010 R54 2.06964 -0.00033 0.00000 -0.00141 -0.00141 2.06823 R55 2.67805 0.00012 -0.00027 -0.00052 -0.00079 2.67725 R56 2.66552 0.00092 0.00037 0.00404 0.00441 2.66994 R57 2.91875 -0.00017 0.00044 0.00069 0.00112 2.91987 R58 2.06778 -0.00060 0.00004 -0.00187 -0.00182 2.06596 R59 2.68885 0.00022 -0.00016 0.00005 -0.00011 2.68874 R60 2.97489 0.00037 0.00158 0.00302 0.00460 2.97949 R61 2.06496 -0.00022 -0.00003 -0.00092 -0.00095 2.06402 R62 2.70636 -0.00047 -0.00003 -0.00162 -0.00165 2.70471 R63 2.05897 -0.00140 0.00009 -0.00312 -0.00304 2.05594 R64 1.83751 0.00089 -0.00006 0.00137 0.00130 1.83881 R65 1.83173 0.00118 -0.00009 0.00173 0.00165 1.83338 R66 1.83840 0.00040 0.00001 0.00103 0.00104 1.83944 R67 2.50200 0.00064 0.00037 0.00185 0.00222 2.50422 R68 2.31011 0.00017 -0.00031 -0.00123 -0.00153 2.30858 R69 2.74566 0.00037 -0.00016 -0.00027 -0.00043 2.74523 R70 2.05855 0.00003 0.00016 0.00092 0.00108 2.05963 R71 2.06092 -0.00093 0.00004 -0.00274 -0.00270 2.05822 R72 2.05979 0.00013 0.00006 0.00054 0.00060 2.06039 A1 2.16001 0.00044 0.00075 0.00455 0.00473 2.16475 A2 2.21218 -0.00073 -0.00100 -0.00364 -0.00437 2.20781 A3 1.90314 0.00026 -0.00002 -0.00176 -0.00154 1.90160 A4 1.91626 0.00095 0.00063 0.00807 0.00880 1.92506 A5 1.97825 -0.00039 -0.00113 -0.00310 -0.00492 1.97333 A6 2.01557 -0.00238 -0.00039 -0.01054 -0.01076 2.00481 A7 1.88355 -0.00054 0.00161 0.00447 0.00626 1.88981 A8 1.92451 0.00014 -0.00033 0.00181 0.00142 1.92593 A9 1.73593 0.00233 -0.00035 -0.00079 -0.00094 1.73499 A10 1.90941 0.00030 -0.00021 -0.00040 -0.00107 1.90835 A11 1.87171 0.00001 0.00068 0.00592 0.00677 1.87849 A12 1.98927 -0.00043 -0.00151 -0.00975 -0.01120 1.97807 A13 1.87328 -0.00045 -0.00093 -0.00534 -0.00615 1.86714 A14 1.88587 0.00012 -0.00019 -0.00173 -0.00183 1.88404 A15 1.93106 0.00045 0.00217 0.01137 0.01349 1.94455 A16 1.91538 0.00026 0.00120 0.00372 0.00468 1.92006 A17 1.85679 -0.00013 0.00014 0.00002 0.00025 1.85704 A18 1.95138 0.00007 -0.00133 -0.00493 -0.00620 1.94518 A19 1.91171 0.00008 -0.00041 0.00008 -0.00021 1.91149 A20 1.97067 -0.00044 0.00015 -0.00165 -0.00147 1.96920 A21 1.85315 0.00017 0.00022 0.00286 0.00303 1.85619 A22 2.09887 0.00009 0.00080 0.00281 0.00320 2.10208 A23 2.10144 -0.00037 -0.00036 -0.00372 -0.00388 2.09756 A24 2.08182 0.00028 -0.00049 0.00097 0.00069 2.08251 A25 2.10061 -0.00049 -0.00074 -0.00628 -0.00809 2.09252 A26 2.14833 -0.00737 0.00011 -0.01498 -0.01487 2.13347 A27 1.95573 0.00047 -0.00035 -0.00224 -0.00258 1.95315 A28 1.89374 0.00091 -0.00025 0.00315 0.00290 1.89663 A29 2.11175 -0.00042 -0.00017 -0.00283 -0.00332 2.10844 A30 2.08747 -0.00098 -0.00066 -0.00226 -0.00324 2.08423 A31 2.08059 0.00153 0.00048 0.00896 0.00913 2.08972 A32 2.19899 -0.00380 -0.00027 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0.00472 0.00948 -0.14114 D176 1.86069 -0.00009 0.00451 0.01894 0.02345 1.88414 D177 -2.28380 -0.00059 0.00451 0.01020 0.01471 -2.26908 D178 1.58722 0.00009 -0.00114 -0.00296 -0.00411 1.58312 D179 -0.62074 0.00054 -0.00304 -0.00594 -0.00898 -0.62972 D180 -2.69170 0.00010 -0.00286 -0.00623 -0.00910 -2.70080 D181 0.11435 0.00127 0.00436 0.04330 0.04749 0.16184 D182 -2.92483 -0.00093 0.00243 -0.00338 -0.00078 -2.92561 D183 -1.47850 0.00028 -0.01730 -0.04708 -0.06438 -1.54288 D184 0.65955 0.00010 -0.01777 -0.05122 -0.06904 0.59051 D185 2.73733 0.00044 -0.01700 -0.04353 -0.06049 2.67684 Item Value Threshold Converged? Maximum Force 0.007365 0.000450 NO RMS Force 0.000988 0.000300 NO Maximum Displacement 0.738079 0.001800 NO RMS Displacement 0.134722 0.001200 NO Predicted change in Energy=-1.347833D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:12:37 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.339124 0.536678 1.480114 2 6 0 -3.067127 -1.116242 0.241464 3 6 0 -4.223837 -1.125167 -0.756061 4 6 0 -5.560934 -1.032606 0.010571 5 6 0 -5.513641 0.107084 0.993080 6 1 0 -4.214172 -2.098679 -1.268845 7 1 0 -6.333823 -0.837417 -0.738818 8 1 0 -6.433690 0.608058 1.269095 9 1 0 -3.052558 -2.047629 0.813580 10 8 0 -3.130836 -0.020813 1.166407 11 8 0 -1.792829 -0.866504 -0.325936 12 8 0 -4.176009 -0.060327 -1.674428 13 1 0 -3.295615 0.357926 -1.700971 14 8 0 -5.899388 -2.277583 0.622250 15 1 0 -5.570978 -2.274643 1.534219 16 6 0 -4.106107 1.791180 2.279783 17 8 0 -5.036702 2.253844 3.104648 18 8 0 -3.064895 2.412546 2.131431 19 6 0 -6.046650 1.443960 3.737828 20 1 0 -6.075417 1.768082 4.778812 21 1 0 -7.014370 1.628998 3.267250 22 1 0 -5.797006 0.382505 3.684116 23 6 0 -0.212795 -0.691528 -2.065934 24 6 0 1.031102 -1.279411 -0.059858 25 6 0 0.826500 -2.700994 -0.610287 26 6 0 -0.644240 -2.910543 -1.084545 27 6 0 -1.316304 -1.575272 -1.472976 28 1 0 0.352116 -1.261039 -2.810597 29 1 0 1.017070 -3.399058 0.218953 30 1 0 -0.580623 -3.531049 -1.988711 31 1 0 -2.125239 -1.737621 -2.192411 32 1 0 0.417469 -1.161263 0.840800 33 8 0 0.662075 -0.274393 -1.000561 34 8 0 2.363795 -1.063674 0.371341 35 8 0 1.676722 -2.957908 -1.709384 36 1 0 2.600096 -3.000144 -1.372076 37 8 0 -1.462329 -3.510443 -0.094983 38 1 0 -1.260146 -4.458226 -0.059951 39 6 0 -0.675131 0.625911 -2.692947 40 8 0 0.268554 1.109665 -3.494934 41 8 0 -1.731357 1.191327 -2.466050 42 6 0 -0.019337 2.368395 -4.151718 43 1 0 -0.935346 2.282593 -4.739255 44 1 0 -0.133336 3.162389 -3.409763 45 1 0 0.839470 2.558112 -4.793193 46 6 0 3.955333 0.673932 0.620035 47 6 0 6.105762 -0.297511 0.591484 48 6 0 5.800122 -0.677047 -0.897207 49 6 0 4.347965 -1.174642 -1.073445 50 6 0 3.264412 -0.258539 -0.385999 51 1 0 4.453410 1.497711 0.084037 52 1 0 6.446132 -1.507260 -1.194919 53 1 0 4.159198 -1.221942 -2.148201 54 1 0 2.721851 0.315772 -1.133957 55 1 0 6.611506 -1.115312 1.114230 56 8 0 4.919399 -0.092014 1.338123 57 8 0 6.859856 0.894907 0.666868 58 1 0 7.553488 0.863073 -0.014820 59 8 0 6.103012 0.381354 -1.798572 60 1 0 5.896136 1.231069 -1.378526 61 8 0 4.248831 -2.523819 -0.606078 62 1 0 4.008152 -2.479488 0.336046 63 6 0 2.962201 1.366037 1.564180 64 8 0 3.342245 1.787973 2.761524 65 8 0 1.817877 1.588555 1.198893 66 6 0 4.715063 1.830844 3.234715 67 1 0 4.968072 0.875571 3.694436 68 1 0 5.417469 2.056293 2.433421 69 1 0 4.717352 2.626858 3.979792 70 19 0 -0.768843 1.715072 0.732339 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1424787 0.0521329 0.0465831 Leave Link 202 at Thu Oct 23 00:12:37 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 5840.7647068925 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 23 00:12:37 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= 9.32D-04 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= 646 647 647 648 648 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:12:38 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:12:38 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_input0081-185347/Gau-62841.chk" B after Tr= -0.003164 0.028020 -0.003963 Rot= 0.999999 -0.000633 0.000078 0.000993 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= -2771.80616096557 Leave Link 401 at Thu Oct 23 00:12:50 2014, MaxMem= 1048576000 cpu: 91.8 (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= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.92635749468 DIIS: error= 2.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.92635749468 IErMin= 1 ErrMin= 2.67D-03 ErrMax= 2.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-02 BMatP= 2.87D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.916 Goal= None Shift= 0.000 GapD= 0.916 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.29D-04 MaxDP=1.94D-02 OVMax= 3.77D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.29D-04 CP: 9.99D-01 E= -2771.97955556674 Delta-E= -0.053198072059 Rises=F Damp=F DIIS: error= 4.53D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.97955556674 IErMin= 2 ErrMin= 4.53D-04 ErrMax= 4.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-04 BMatP= 2.87D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.53D-03 Coeff-Com: -0.470D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.468D-01 0.105D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=8.70D-03 DE=-5.32D-02 OVMax= 1.88D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.03D-04 CP: 9.99D-01 1.06D+00 E= -2771.97890508721 Delta-E= 0.000650479535 Rises=F Damp=F DIIS: error= 7.61D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.97955556674 IErMin= 2 ErrMin= 4.53D-04 ErrMax= 7.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-03 BMatP= 7.37D-04 IDIUse=3 WtCom= 2.66D-01 WtEn= 7.34D-01 Coeff-Com: -0.502D-01 0.683D+00 0.367D+00 Coeff-En: 0.000D+00 0.644D+00 0.356D+00 Coeff: -0.133D-01 0.654D+00 0.359D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.66D-05 MaxDP=6.03D-03 DE= 6.50D-04 OVMax= 1.37D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.58D-05 CP: 9.99D-01 1.08D+00 4.11D-01 E= -2771.98046841882 Delta-E= -0.001563331618 Rises=F Damp=F DIIS: error= 2.14D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.98046841882 IErMin= 4 ErrMin= 2.14D-04 ErrMax= 2.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-05 BMatP= 7.37D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 Coeff-Com: -0.201D-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: -0.200D-01 0.221D+00 0.190D+00 0.609D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=1.60D-03 DE=-1.56D-03 OVMax= 2.74D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 9.99D-01 1.08D+00 4.64D-01 7.22D-01 E= -2771.98050955549 Delta-E= -0.000041136662 Rises=F Damp=F DIIS: error= 1.89D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.98050955549 IErMin= 5 ErrMin= 1.89D-04 ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 6.28D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 Coeff-Com: -0.624D-02 0.535D-01 0.748D-01 0.402D+00 0.476D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.189D+00 0.811D+00 Coeff: -0.622D-02 0.533D-01 0.746D-01 0.401D+00 0.477D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.80D-06 MaxDP=6.43D-04 DE=-4.11D-05 OVMax= 9.86D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.36D-06 CP: 9.99D-01 1.09D+00 4.65D-01 8.18D-01 6.25D-01 E= -2771.98052232057 Delta-E= -0.000012765084 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.98052232057 IErMin= 6 ErrMin= 3.13D-05 ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-07 BMatP= 1.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-03-0.174D-02 0.121D-01 0.110D+00 0.212D+00 0.668D+00 Coeff: -0.529D-03-0.174D-02 0.121D-01 0.110D+00 0.212D+00 0.668D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=1.87D-04 DE=-1.28D-05 OVMax= 2.62D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 9.99D-01 1.09D+00 4.68D-01 8.34D-01 6.60D-01 CP: 7.62D-01 E= -2771.98052270564 Delta-E= -0.000000385066 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.98052270564 IErMin= 7 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 6.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-03-0.746D-02-0.103D-02 0.227D-01 0.787D-01 0.421D+00 Coeff-Com: 0.486D+00 Coeff: 0.372D-03-0.746D-02-0.103D-02 0.227D-01 0.787D-01 0.421D+00 Coeff: 0.486D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.88D-07 MaxDP=6.81D-05 DE=-3.85D-07 OVMax= 1.12D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.25D-07 CP: 9.99D-01 1.09D+00 4.69D-01 8.35D-01 6.75D-01 CP: 8.15D-01 5.85D-01 E= -2771.98052284674 Delta-E= -0.000000141104 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.98052284674 IErMin= 8 ErrMin= 2.71D-06 ErrMax= 2.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 1.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-03-0.444D-02-0.219D-02 0.273D-03 0.208D-01 0.171D+00 Coeff-Com: 0.292D+00 0.522D+00 Coeff: 0.298D-03-0.444D-02-0.219D-02 0.273D-03 0.208D-01 0.171D+00 Coeff: 0.292D+00 0.522D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=2.20D-05 DE=-1.41D-07 OVMax= 2.96D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 9.99D-01 1.09D+00 4.69D-01 8.36D-01 6.77D-01 CP: 8.31D-01 6.43D-01 7.08D-01 E= -2771.98052286180 Delta-E= -0.000000015065 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.98052286180 IErMin= 9 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 1.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.888D-04-0.105D-02-0.942D-03-0.328D-02-0.198D-02 0.216D-01 Coeff-Com: 0.728D-01 0.273D+00 0.640D+00 Coeff: 0.888D-04-0.105D-02-0.942D-03-0.328D-02-0.198D-02 0.216D-01 Coeff: 0.728D-01 0.273D+00 0.640D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.90D-08 MaxDP=6.64D-06 DE=-1.51D-08 OVMax= 1.25D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.80D-08 CP: 9.99D-01 1.09D+00 4.69D-01 8.37D-01 6.78D-01 CP: 8.37D-01 6.61D-01 7.72D-01 7.90D-01 E= -2771.98052286335 Delta-E= -0.000000001546 Rises=F Damp=F DIIS: error= 2.58D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.98052286335 IErMin=10 ErrMin= 2.58D-07 ErrMax= 2.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 1.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-04-0.670D-04-0.275D-03-0.181D-02-0.334D-02-0.633D-02 Coeff-Com: 0.815D-02 0.909D-01 0.349D+00 0.564D+00 Coeff: 0.152D-04-0.670D-04-0.275D-03-0.181D-02-0.334D-02-0.633D-02 Coeff: 0.815D-02 0.909D-01 0.349D+00 0.564D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=2.75D-06 DE=-1.55D-09 OVMax= 4.77D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 9.99D-01 1.09D+00 4.69D-01 8.37D-01 6.78D-01 CP: 8.37D-01 6.63D-01 7.99D-01 8.47D-01 6.76D-01 E= -2771.98052286330 Delta-E= 0.000000000053 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2771.98052286335 IErMin=11 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-11 BMatP= 2.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-05 0.120D-03-0.376D-04-0.680D-03-0.193D-02-0.771D-02 Coeff-Com: -0.595D-02 0.184D-01 0.134D+00 0.359D+00 0.505D+00 Coeff: -0.352D-05 0.120D-03-0.376D-04-0.680D-03-0.193D-02-0.771D-02 Coeff: -0.595D-02 0.184D-01 0.134D+00 0.359D+00 0.505D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=9.77D-07 DE= 5.28D-11 OVMax= 2.55D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.57D-09 CP: 9.99D-01 1.09D+00 4.69D-01 8.37D-01 6.78D-01 CP: 8.37D-01 6.64D-01 8.02D-01 8.59D-01 7.46D-01 CP: 6.10D-01 E= -2771.98052286351 Delta-E= -0.000000000207 Rises=F Damp=F DIIS: error= 3.45D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.98052286351 IErMin=12 ErrMin= 3.45D-08 ErrMax= 3.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-12 BMatP= 5.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-05 0.743D-04 0.108D-04-0.163D-03-0.669D-03-0.348D-02 Coeff-Com: -0.431D-02-0.151D-02 0.311D-01 0.132D+00 0.294D+00 0.553D+00 Coeff: -0.368D-05 0.743D-04 0.108D-04-0.163D-03-0.669D-03-0.348D-02 Coeff: -0.431D-02-0.151D-02 0.311D-01 0.132D+00 0.294D+00 0.553D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.93D-09 MaxDP=2.99D-07 DE=-2.07D-10 OVMax= 6.33D-07 SCF Done: E(RB3LYP) = -2771.98052286 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0072 KE= 2.752193129909D+03 PE=-1.816178549647D+04 EE= 6.796847136801D+03 Leave Link 502 at Thu Oct 23 00:16:00 2014, MaxMem= 1048576000 cpu: 1515.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 00:16:00 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 00:16:00 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 Thu Oct 23 00:16:50 2014, MaxMem= 1048576000 cpu: 392.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.45053854D-01 3.05964826D-01 8.13317962D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308114 0.001069932 0.000123915 2 6 -0.000157318 -0.000811441 0.001440223 3 6 0.000364229 -0.000698525 0.000608769 4 6 0.000089545 -0.000223815 -0.000344370 5 6 -0.000031367 -0.000478809 -0.000747692 6 1 0.000357313 0.000357333 -0.000038776 7 1 0.000166052 -0.000106132 0.000004564 8 1 0.000294258 -0.000456060 -0.000187360 9 1 -0.000362669 0.000174375 -0.000140742 10 8 0.000978934 0.001019416 -0.001077902 11 8 0.000585571 0.002372042 -0.001587624 12 8 -0.001181766 0.002441035 0.000494383 13 1 0.000500833 -0.001345431 -0.001341139 14 8 -0.000653720 -0.000065209 0.000175394 15 1 0.000167047 -0.000054902 -0.000010705 16 6 0.005406042 -0.003378307 -0.001956018 17 8 -0.001825780 0.003026513 0.002802919 18 8 -0.001072821 0.000159677 -0.001521432 19 6 0.000585941 -0.001428431 0.000547693 20 1 -0.000510567 0.000459219 0.000006862 21 1 -0.000299889 0.000434751 -0.000148724 22 1 -0.000403988 0.000377372 0.000202809 23 6 0.000248487 0.000134688 0.001858892 24 6 -0.000640929 0.000278720 0.000381010 25 6 0.000186041 -0.000551379 -0.000365969 26 6 0.000780527 0.000238011 0.000014486 27 6 0.000083734 -0.000341761 -0.000511893 28 1 0.000125915 -0.000056292 -0.000256251 29 1 -0.000209520 0.000154343 0.000184361 30 1 0.000168461 -0.000116298 0.000109660 31 1 0.000237169 -0.000234238 -0.000024669 32 1 0.000048974 0.000116860 0.000083594 33 8 -0.000343870 0.000133178 0.000096727 34 8 -0.000143453 -0.001551311 -0.000359182 35 8 0.000247384 0.000417683 0.000404827 36 1 0.000198701 0.000332620 -0.000805383 37 8 -0.000082531 -0.000783528 -0.000087014 38 1 0.000099248 -0.000204575 0.000203587 39 6 0.001379911 -0.000308018 -0.001274517 40 8 -0.000882227 -0.001247436 -0.000721548 41 8 -0.000218070 0.000615508 0.002859114 42 6 -0.000050958 0.000527938 -0.000243380 43 1 0.000027473 -0.000067134 0.000036488 44 1 0.000058467 -0.000045263 0.000006234 45 1 -0.000018858 -0.000012000 0.000020280 46 6 0.001046979 -0.000335294 -0.000184398 47 6 -0.000157332 -0.000969269 -0.000306899 48 6 -0.000526165 0.000516450 0.000448845 49 6 -0.000945444 -0.001241280 -0.000295380 50 6 0.001718708 0.000543068 -0.001221743 51 1 -0.000058269 -0.000254880 0.000013905 52 1 0.000177429 -0.000010901 0.000259003 53 1 -0.000194822 0.000468765 -0.000067154 54 1 -0.000016688 0.000283624 0.000120799 55 1 0.000076115 -0.000308740 -0.000258338 56 8 0.000091174 -0.000090018 -0.002324261 57 8 -0.000717857 0.000308979 0.000228611 58 1 -0.000080734 -0.000057542 -0.000045814 59 8 -0.000453038 -0.000020700 -0.000421130 60 1 0.000488094 0.000008197 0.000357202 61 8 -0.000762243 0.000788415 0.001067731 62 1 -0.000243829 -0.000468892 -0.000068823 63 6 0.000250173 0.000675187 0.003237839 64 8 0.000422312 0.000162623 -0.002117234 65 8 0.000150914 -0.000189358 -0.001210482 66 6 -0.000024820 0.000411801 0.002281570 67 1 0.000412473 0.000602687 0.000016352 68 1 -0.000427441 0.000427452 0.000404945 69 1 -0.000266912 -0.000014035 0.000181599 70 19 -0.003946621 -0.001511259 0.000988757 ------------------------------------------------------------------- Cartesian Forces: Max 0.005406042 RMS 0.000955374 Leave Link 716 at Thu Oct 23 00:16:50 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019288558 RMS 0.002029343 Search for a local minimum. Step number 33 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20293D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 33 DE= -5.01D-04 DEPred=-1.35D-03 R= 3.72D-01 Trust test= 3.72D-01 RLast= 4.20D-01 DXMaxT set to 2.15D+00 ITU= 0 1 1 1 1 0 1 1 1 0 0 -1 1 0 1 0 0 -1 0 1 ITU= 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00095 0.00309 0.00385 0.00433 0.00478 Eigenvalues --- 0.00562 0.00659 0.00799 0.00907 0.00976 Eigenvalues --- 0.01260 0.01451 0.01476 0.01482 0.01515 Eigenvalues --- 0.01548 0.01580 0.01616 0.01653 0.01659 Eigenvalues --- 0.01705 0.01717 0.01811 0.01845 0.02062 Eigenvalues --- 0.02209 0.02312 0.02426 0.02613 0.02881 Eigenvalues --- 0.03037 0.03241 0.03333 0.03686 0.03772 Eigenvalues --- 0.03912 0.04078 0.04339 0.04410 0.04557 Eigenvalues --- 0.04620 0.04698 0.04723 0.04859 0.04935 Eigenvalues --- 0.04969 0.05060 0.05139 0.05307 0.05505 Eigenvalues --- 0.05576 0.05811 0.05943 0.06080 0.06195 Eigenvalues --- 0.06394 0.06445 0.06547 0.06733 0.06892 Eigenvalues --- 0.06997 0.07052 0.07252 0.07318 0.07516 Eigenvalues --- 0.07663 0.07778 0.08404 0.08706 0.09067 Eigenvalues --- 0.09720 0.09840 0.10114 0.10275 0.10355 Eigenvalues --- 0.10662 0.10750 0.10798 0.10921 0.11077 Eigenvalues --- 0.11545 0.11951 0.12477 0.13124 0.14197 Eigenvalues --- 0.14654 0.15356 0.15681 0.15785 0.15818 Eigenvalues --- 0.15897 0.15954 0.15979 0.15996 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16011 0.16059 Eigenvalues --- 0.16063 0.16120 0.16466 0.16823 0.17256 Eigenvalues --- 0.17689 0.18164 0.18507 0.18623 0.18994 Eigenvalues --- 0.19934 0.20343 0.20808 0.21105 0.21204 Eigenvalues --- 0.21781 0.23163 0.23727 0.23973 0.24028 Eigenvalues --- 0.24136 0.24765 0.24897 0.25086 0.25170 Eigenvalues --- 0.25328 0.25625 0.26083 0.26401 0.26466 Eigenvalues --- 0.26660 0.27059 0.27326 0.27548 0.27970 Eigenvalues --- 0.29133 0.29916 0.30308 0.31005 0.31085 Eigenvalues --- 0.31239 0.31435 0.31505 0.31558 0.31725 Eigenvalues --- 0.31755 0.31812 0.31903 0.31957 0.31985 Eigenvalues --- 0.32065 0.32092 0.33374 0.33878 0.33997 Eigenvalues --- 0.34011 0.34131 0.34179 0.34217 0.34243 Eigenvalues --- 0.34335 0.34382 0.34403 0.34952 0.38454 Eigenvalues --- 0.39120 0.40265 0.40948 0.41166 0.41580 Eigenvalues --- 0.41722 0.42401 0.42868 0.43366 0.43671 Eigenvalues --- 0.44034 0.44171 0.44540 0.44788 0.45149 Eigenvalues --- 0.45399 0.45455 0.46557 0.47213 0.48954 Eigenvalues --- 0.49816 0.51176 0.53071 0.54837 0.55616 Eigenvalues --- 0.56234 0.57423 0.57536 0.57634 0.57789 Eigenvalues --- 0.57963 0.58146 0.74390 0.76271 0.95701 Eigenvalues --- 0.96748 0.98528 2.25977 2.78087 RFO step: Lambda=-2.47690505D-03 EMin= 9.54263955D-04 Quartic linear search produced a step of -0.36333. Iteration 1 RMS(Cart)= 0.06507799 RMS(Int)= 0.00129179 Iteration 2 RMS(Cart)= 0.00272083 RMS(Int)= 0.00005065 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00005062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005062 ITry= 1 IFail=0 DXMaxC= 4.51D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53621 0.00111 0.00083 -0.00165 -0.00076 2.53545 R2 2.58359 -0.00252 0.00059 -0.00252 -0.00193 2.58166 R3 2.84562 -0.00002 0.00027 -0.00224 -0.00198 2.84364 R4 2.88647 -0.00017 0.00002 -0.00306 -0.00311 2.88336 R5 2.06578 -0.00023 -0.00010 0.00136 0.00127 2.06705 R6 2.71197 -0.00216 0.00239 -0.00505 -0.00274 2.70922 R7 2.67792 -0.00244 -0.00013 -0.00426 -0.00438 2.67353 R8 2.91785 0.00057 0.00085 -0.00100 -0.00015 2.91770 R9 2.07936 -0.00030 -0.00008 -0.00047 -0.00056 2.07880 R10 2.65879 0.00136 0.00032 0.00233 0.00264 2.66143 R11 2.84494 0.00141 0.00017 0.00075 0.00100 2.84593 R12 2.06754 -0.00014 0.00027 -0.00114 -0.00087 2.06667 R13 2.69819 0.00028 -0.00066 0.00194 0.00128 2.69947 R14 2.04724 -0.00051 0.00084 -0.00536 -0.00452 2.04272 R15 2.70246 -0.00164 0.00169 -0.00490 -0.00321 2.69925 R16 1.84259 -0.00009 -0.00012 0.00057 0.00044 1.84303 R17 1.83172 0.00004 -0.00031 0.00109 0.00079 1.83250 R18 2.50734 0.00484 -0.00182 0.01393 0.01210 2.51944 R19 2.30843 -0.00065 0.00006 -0.00016 -0.00010 2.30833 R20 2.72332 0.00079 -0.00219 0.00893 0.00673 2.73005 R21 2.06104 0.00016 0.00034 -0.00086 -0.00052 2.06052 R22 2.06332 0.00040 0.00134 -0.00343 -0.00209 2.06124 R23 2.06309 -0.00047 -0.00120 0.00311 0.00191 2.06500 R24 2.89710 -0.00464 0.00115 -0.00944 -0.00827 2.88883 R25 2.06836 0.00027 0.00057 -0.00073 -0.00016 2.06820 R26 2.72174 -0.00077 0.00130 -0.00313 -0.00179 2.71995 R27 2.89230 -0.00134 0.00105 -0.00627 -0.00521 2.88708 R28 2.90658 0.00066 -0.00020 -0.00028 -0.00047 2.90610 R29 2.07155 0.00005 0.00090 -0.00240 -0.00149 2.07005 R30 2.69322 -0.00028 -0.00058 0.00064 0.00011 2.69333 R31 2.67818 -0.00030 -0.00093 0.00212 0.00119 2.67937 R32 2.94695 -0.00028 -0.00229 0.00426 0.00193 2.94888 R33 2.07977 0.00000 0.00060 -0.00135 -0.00075 2.07902 R34 2.67040 0.00044 -0.00030 0.00080 0.00051 2.67091 R35 2.91869 0.00047 0.00192 -0.00489 -0.00301 2.91569 R36 2.07577 -0.00001 0.00070 -0.00209 -0.00139 2.07437 R37 2.67807 0.00049 0.00002 0.00143 0.00145 2.67952 R38 2.06864 -0.00012 0.00084 -0.00361 -0.00276 2.06588 R39 2.69438 0.00056 -0.00055 0.00593 0.00538 2.69976 R40 1.85942 -0.00011 -0.00018 0.00009 -0.00009 1.85933 R41 1.83255 0.00023 -0.00023 0.00096 0.00073 1.83328 R42 2.51251 -0.00037 0.00043 -0.00266 -0.00223 2.51028 R43 2.30422 0.00101 -0.00029 0.00188 0.00159 2.30581 R44 6.79451 0.00059 0.02687 -0.03750 -0.01063 6.78388 R45 2.73759 0.00043 0.00019 0.00102 0.00121 2.73880 R46 2.06286 -0.00004 -0.00001 -0.00014 -0.00015 2.06272 R47 2.06484 -0.00003 0.00006 -0.00038 -0.00033 2.06451 R48 2.05714 -0.00003 0.00006 -0.00031 -0.00025 2.05689 R49 2.90242 0.00101 0.00011 0.00418 0.00429 2.90671 R50 2.08212 -0.00023 0.00017 -0.00015 0.00001 2.08214 R51 2.69360 -0.00078 -0.00203 0.00345 0.00141 2.69501 R52 2.90104 0.00231 0.00029 0.00506 0.00535 2.90639 R53 2.96010 -0.00080 -0.00017 -0.00229 -0.00245 2.95765 R54 2.06823 0.00015 0.00051 -0.00122 -0.00070 2.06752 R55 2.67725 -0.00077 0.00029 -0.00157 -0.00127 2.67598 R56 2.66994 -0.00021 -0.00160 0.00407 0.00246 2.67240 R57 2.91987 -0.00019 -0.00041 -0.00093 -0.00134 2.91853 R58 2.06596 0.00004 0.00066 -0.00184 -0.00117 2.06479 R59 2.68874 0.00003 0.00004 -0.00004 0.00000 2.68874 R60 2.97949 -0.00198 -0.00167 -0.00378 -0.00546 2.97403 R61 2.06402 0.00008 0.00034 -0.00018 0.00016 2.06418 R62 2.70471 0.00010 0.00060 -0.00286 -0.00226 2.70245 R63 2.05594 0.00007 0.00110 -0.00402 -0.00292 2.05302 R64 1.83881 -0.00002 -0.00047 0.00152 0.00104 1.83985 R65 1.83338 0.00006 -0.00060 0.00213 0.00153 1.83490 R66 1.83944 -0.00003 -0.00038 0.00125 0.00087 1.84031 R67 2.50422 0.00124 -0.00081 0.00025 -0.00056 2.50367 R68 2.30858 0.00018 0.00056 -0.00061 -0.00006 2.30852 R69 2.74523 0.00070 0.00016 0.00057 0.00072 2.74595 R70 2.05963 -0.00042 -0.00039 0.00073 0.00034 2.05997 R71 2.05822 -0.00049 0.00098 -0.00369 -0.00271 2.05551 R72 2.06039 0.00011 -0.00022 0.00066 0.00044 2.06084 A1 2.16475 -0.00072 -0.00172 0.00046 -0.00143 2.16332 A2 2.20781 0.00528 0.00159 0.00903 0.01061 2.21841 A3 1.90160 -0.00461 0.00056 -0.01257 -0.01200 1.88960 A4 1.92506 -0.00118 -0.00320 0.00777 0.00459 1.92965 A5 1.97333 0.00055 0.00179 -0.01257 -0.01099 1.96234 A6 2.00481 0.00448 0.00391 0.00128 0.00515 2.00996 A7 1.88981 0.00150 -0.00227 0.01013 0.00791 1.89772 A8 1.92593 0.00073 -0.00052 0.00487 0.00429 1.93022 A9 1.73499 -0.00646 0.00034 -0.01265 -0.01215 1.72284 A10 1.90835 -0.00090 0.00039 -0.00393 -0.00367 1.90468 A11 1.87849 -0.00009 -0.00246 0.00649 0.00404 1.88253 A12 1.97807 0.00123 0.00407 -0.00583 -0.00175 1.97632 A13 1.86714 0.00107 0.00223 -0.00475 -0.00243 1.86471 A14 1.88404 -0.00092 0.00066 -0.00561 -0.00495 1.87909 A15 1.94455 -0.00039 -0.00490 0.01338 0.00844 1.95299 A16 1.92006 -0.00096 -0.00170 0.00342 0.00161 1.92167 A17 1.85704 -0.00025 -0.00009 -0.00200 -0.00208 1.85496 A18 1.94518 0.00104 0.00225 -0.00103 0.00128 1.94647 A19 1.91149 -0.00001 0.00008 -0.00073 -0.00062 1.91087 A20 1.96920 0.00040 0.00053 -0.00180 -0.00123 1.96797 A21 1.85619 -0.00024 -0.00110 0.00202 0.00090 1.85709 A22 2.10208 0.00001 -0.00116 0.00327 0.00207 2.10414 A23 2.09756 0.00027 0.00141 -0.00291 -0.00149 2.09608 A24 2.08251 -0.00030 -0.00025 -0.00060 -0.00084 2.08166 A25 2.09252 0.00102 0.00294 -0.00565 -0.00312 2.08940 A26 2.13347 0.01929 0.00540 0.00807 0.01348 2.14694 A27 1.95315 -0.00018 0.00094 -0.00059 0.00034 1.95350 A28 1.89663 -0.00003 -0.00105 0.00524 0.00419 1.90082 A29 2.10844 0.00412 0.00120 0.00840 0.00971 2.11814 A30 2.08423 -0.00276 0.00118 -0.01240 -0.01112 2.07311 A31 2.08972 -0.00142 -0.00332 0.00446 0.00125 2.09097 A32 2.17573 0.00227 0.00845 -0.02005 -0.01159 2.16414 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-3.08858 0.00002 0.00063 0.00245 0.00308 -3.08551 D124 -2.87506 -0.00140 -0.00208 0.00163 -0.00044 -2.87549 D125 1.34394 0.00052 0.00379 -0.00111 0.00268 1.34662 D126 -0.78314 0.00006 -0.00039 0.00341 0.00302 -0.78012 D127 1.31657 -0.00100 -0.00206 -0.00044 -0.00249 1.31409 D128 -0.74762 0.00093 0.00381 -0.00318 0.00064 -0.74698 D129 -2.87469 0.00047 -0.00037 0.00133 0.00097 -2.87372 D130 -0.84467 -0.00210 -0.00595 0.00926 0.00332 -0.84135 D131 -2.90886 -0.00017 -0.00008 0.00652 0.00644 -2.90242 D132 1.24725 -0.00064 -0.00427 0.01103 0.00677 1.25403 D133 1.37275 -0.00068 0.00196 -0.01147 -0.00951 1.36324 D134 -0.71716 -0.00021 0.00247 -0.01326 -0.01081 -0.72796 D135 -2.73907 -0.00166 0.00061 -0.01332 -0.01270 -2.75178 D136 2.70116 0.00025 0.00345 0.01638 0.01987 2.72103 D137 -0.49540 0.00015 -0.01399 0.08481 0.07083 -0.42457 D138 -1.49972 -0.00022 0.00098 0.02023 0.02122 -1.47850 D139 1.58690 -0.00033 -0.01647 0.08867 0.07218 1.65909 D140 0.57683 0.00125 0.00401 0.01766 0.02168 0.59851 D141 -2.61973 0.00114 -0.01343 0.08610 0.07263 -2.54709 D142 1.70272 -0.00007 -0.00035 -0.00491 -0.00528 1.69744 D143 -0.34226 -0.00005 -0.00057 -0.00380 -0.00437 -0.34664 D144 -2.37714 0.00000 0.00068 -0.01010 -0.00943 -2.38657 D145 -0.32167 -0.00011 0.00084 -0.01108 -0.01025 -0.33192 D146 -2.36665 -0.00008 0.00062 -0.00996 -0.00934 -2.37600 D147 1.88166 -0.00003 0.00187 -0.01627 -0.01440 1.86726 D148 -2.41247 0.00031 0.00276 -0.01269 -0.00993 -2.42240 D149 1.82574 0.00034 0.00254 -0.01158 -0.00903 1.81671 D150 -0.20914 0.00038 0.00380 -0.01788 -0.01408 -0.22322 D151 -0.76136 -0.00062 -0.00459 0.01625 0.01165 -0.74971 D152 -2.86064 -0.00015 -0.00300 0.01174 0.00872 -2.85192 D153 1.36811 -0.00038 -0.00275 0.00644 0.00367 1.37178 D154 -0.74991 0.00002 0.01054 -0.02004 -0.00949 -0.75940 D155 1.42084 -0.00007 0.01267 -0.02776 -0.01510 1.40575 D156 -2.88827 0.00014 0.01158 -0.02035 -0.00877 -2.89703 D157 0.82976 -0.00006 0.00417 0.00016 0.00432 0.83408 D158 2.94628 -0.00014 0.00588 -0.00680 -0.00091 2.94536 D159 -1.35116 0.00061 0.00691 0.00357 0.01049 -1.34067 D160 2.90477 -0.00022 0.00322 0.00108 0.00429 2.90907 D161 -1.26190 -0.00030 0.00493 -0.00588 -0.00094 -1.26284 D162 0.72385 0.00045 0.00596 0.00450 0.01046 0.73432 D163 -1.38117 -0.00009 0.00215 0.00904 0.01119 -1.36999 D164 0.73535 -0.00018 0.00386 0.00209 0.00595 0.74130 D165 2.72109 0.00057 0.00490 0.01246 0.01736 2.73845 D166 -0.62355 0.00032 -0.00172 0.01355 0.01183 -0.61172 D167 1.58120 0.00025 -0.00222 0.01219 0.00997 1.59117 D168 -2.69630 0.00044 -0.00118 0.01232 0.01114 -2.68516 D169 -2.30710 -0.00061 -0.00113 -0.00705 -0.00816 -2.31526 D170 -0.28182 -0.00013 -0.00621 0.00658 0.00038 -0.28144 D171 1.84814 0.00009 -0.00304 0.00361 0.00057 1.84871 D172 1.88708 -0.00039 -0.00355 0.00148 -0.00206 1.88502 D173 -2.37083 0.00009 -0.00863 0.01511 0.00648 -2.36435 D174 -0.24087 0.00031 -0.00545 0.01214 0.00667 -0.23420 D175 -0.14114 -0.00018 -0.00345 -0.00738 -0.01080 -0.15194 D176 1.88414 0.00030 -0.00852 0.00625 -0.00226 1.88188 D177 -2.26908 0.00051 -0.00535 0.00328 -0.00207 -2.27115 D178 1.58312 -0.00006 0.00149 0.01619 0.01766 1.60078 D179 -0.62972 0.00012 0.00326 0.02090 0.02417 -0.60555 D180 -2.70080 0.00040 0.00331 0.01833 0.02166 -2.67915 D181 0.16184 0.00126 -0.01726 0.08829 0.07109 0.23293 D182 -2.92561 0.00145 0.00028 0.02067 0.02090 -2.90472 D183 -1.54288 0.00012 0.02339 -0.03177 -0.00839 -1.55126 D184 0.59051 0.00087 0.02508 -0.03369 -0.00859 0.58192 D185 2.67684 0.00025 0.02198 -0.02845 -0.00649 2.67036 Item Value Threshold Converged? Maximum Force 0.019289 0.000450 NO RMS Force 0.002029 0.000300 NO Maximum Displacement 0.451386 0.001800 NO RMS Displacement 0.066254 0.001200 NO Predicted change in Energy=-1.743005D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:16:50 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.319256 0.565553 1.429597 2 6 0 -3.073120 -1.102058 0.192831 3 6 0 -4.238859 -1.116569 -0.791509 4 6 0 -5.564927 -1.018055 -0.006834 5 6 0 -5.501231 0.120948 0.976353 6 1 0 -4.240289 -2.092867 -1.298419 7 1 0 -6.344935 -0.818000 -0.746836 8 1 0 -6.416249 0.612356 1.275907 9 1 0 -3.066792 -2.015674 0.794282 10 8 0 -3.114633 0.028551 1.073386 11 8 0 -1.801149 -0.877484 -0.384433 12 8 0 -4.204760 -0.048479 -1.708857 13 1 0 -3.305132 0.313434 -1.813173 14 8 0 -5.902911 -2.261690 0.609403 15 1 0 -5.570129 -2.261770 1.520233 16 6 0 -4.061541 1.828631 2.205877 17 8 0 -4.945115 2.292020 3.090225 18 8 0 -3.041673 2.461163 1.978116 19 6 0 -5.888299 1.460345 3.801439 20 1 0 -5.836554 1.789073 4.839799 21 1 0 -6.900833 1.619975 3.428545 22 1 0 -5.622257 0.402990 3.728439 23 6 0 -0.220788 -0.719932 -2.098351 24 6 0 1.032091 -1.307281 -0.092758 25 6 0 0.825904 -2.728435 -0.643003 26 6 0 -0.651976 -2.936214 -1.098842 27 6 0 -1.318889 -1.608002 -1.513169 28 1 0 0.341686 -1.274710 -2.855747 29 1 0 1.022568 -3.426223 0.184518 30 1 0 -0.599812 -3.576324 -1.989072 31 1 0 -2.121043 -1.781909 -2.235268 32 1 0 0.415221 -1.198882 0.805951 33 8 0 0.652188 -0.304798 -1.031922 34 8 0 2.360859 -1.089406 0.351352 35 8 0 1.662531 -2.986625 -1.752530 36 1 0 2.591686 -3.043521 -1.433907 37 8 0 -1.470622 -3.503086 -0.089373 38 1 0 -1.275368 -4.451343 -0.027427 39 6 0 -0.700432 0.603037 -2.693165 40 8 0 0.215695 1.090809 -3.522257 41 8 0 -1.742026 1.171226 -2.408399 42 6 0 -0.084889 2.363490 -4.147104 43 1 0 -1.025259 2.295747 -4.697179 44 1 0 -0.158752 3.145556 -3.387855 45 1 0 0.748893 2.554113 -4.820314 46 6 0 3.948146 0.660890 0.652893 47 6 0 6.098505 -0.310604 0.628003 48 6 0 5.803688 -0.662434 -0.868292 49 6 0 4.356204 -1.162857 -1.067297 50 6 0 3.268916 -0.259670 -0.375294 51 1 0 4.446551 1.495410 0.134074 52 1 0 6.454156 -1.484243 -1.177125 53 1 0 4.178791 -1.187785 -2.144822 54 1 0 2.733284 0.324134 -1.118634 55 1 0 6.599631 -1.137944 1.139283 56 8 0 4.909232 -0.110829 1.370275 57 8 0 6.858852 0.878444 0.717003 58 1 0 7.560228 0.845280 0.042551 59 8 0 6.104929 0.421085 -1.739871 60 1 0 5.898209 1.258800 -1.294538 61 8 0 4.252140 -2.516000 -0.616418 62 1 0 3.983043 -2.481659 0.318886 63 6 0 2.941567 1.329458 1.604341 64 8 0 3.311045 1.754360 2.803615 65 8 0 1.779054 1.482254 1.261463 66 6 0 4.676837 1.912644 3.273769 67 1 0 5.012098 0.974882 3.717051 68 1 0 5.355086 2.211605 2.477682 69 1 0 4.614344 2.692746 4.033262 70 19 0 -0.844276 1.578884 0.758537 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1420636 0.0525661 0.0467614 Leave Link 202 at Thu Oct 23 00:16:50 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 5851.6184290929 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 23 00:16:50 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= 9.32D-04 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= 652 652 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:16:52 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:16:52 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_input0081-185347/Gau-62841.chk" B after Tr= -0.009954 -0.017817 -0.009305 Rot= 0.999999 -0.000483 0.001288 0.000589 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= -2771.80897148109 Leave Link 401 at Thu Oct 23 00:17:03 2014, MaxMem= 1048576000 cpu: 90.8 (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= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.95705095625 DIIS: error= 2.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.95705095625 IErMin= 1 ErrMin= 2.16D-03 ErrMax= 2.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-02 BMatP= 1.29D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.911 Goal= None Shift= 0.000 GapD= 0.911 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.05D-04 MaxDP=1.61D-02 OVMax= 2.69D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.05D-04 CP: 1.00D+00 E= -2771.98031948077 Delta-E= -0.023268524521 Rises=F Damp=F DIIS: error= 4.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.98031948077 IErMin= 2 ErrMin= 4.18D-04 ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-04 BMatP= 1.29D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03 Coeff-Com: -0.307D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.306D-01 0.103D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.76D-05 MaxDP=4.45D-03 DE=-2.33D-02 OVMax= 1.04D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 7.71D-05 CP: 9.99D-01 1.03D+00 E= -2771.97989179309 Delta-E= 0.000427687686 Rises=F Damp=F DIIS: error= 8.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.98031948077 IErMin= 2 ErrMin= 4.18D-04 ErrMax= 8.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 4.27D-04 IDIUse=3 WtCom= 2.51D-01 WtEn= 7.49D-01 Coeff-Com: -0.474D-01 0.675D+00 0.373D+00 Coeff-En: 0.000D+00 0.662D+00 0.338D+00 Coeff: -0.119D-01 0.665D+00 0.347D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=4.78D-05 MaxDP=3.67D-03 DE= 4.28D-04 OVMax= 7.41D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.01D-05 CP: 9.99D-01 1.06D+00 4.48D-01 E= -2771.98079106825 Delta-E= -0.000899275168 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.98079106825 IErMin= 4 ErrMin= 1.01D-04 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-05 BMatP= 4.27D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: -0.216D-01 0.240D+00 0.180D+00 0.601D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.216D-01 0.240D+00 0.180D+00 0.602D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=8.80D-04 DE=-8.99D-04 OVMax= 1.49D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.01D-06 CP: 9.99D-01 1.06D+00 4.57D-01 6.47D-01 E= -2771.98081142128 Delta-E= -0.000020353029 Rises=F Damp=F DIIS: error= 4.84D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.98081142128 IErMin= 5 ErrMin= 4.84D-05 ErrMax= 4.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-06 BMatP= 3.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.723D-02 0.661D-01 0.648D-01 0.370D+00 0.506D+00 Coeff: -0.723D-02 0.661D-01 0.648D-01 0.370D+00 0.506D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=4.10D-06 MaxDP=4.20D-04 DE=-2.04D-05 OVMax= 4.88D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.41D-06 CP: 9.99D-01 1.07D+00 4.63D-01 7.34D-01 6.55D-01 E= -2771.98081705585 Delta-E= -0.000005634563 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.98081705585 IErMin= 6 ErrMin= 1.28D-05 ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-07 BMatP= 7.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02 0.386D-02 0.113D-01 0.114D+00 0.248D+00 0.624D+00 Coeff: -0.103D-02 0.386D-02 0.113D-01 0.114D+00 0.248D+00 0.624D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=1.06D-04 DE=-5.63D-06 OVMax= 1.36D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.98D-07 CP: 9.99D-01 1.07D+00 4.66D-01 7.48D-01 6.89D-01 CP: 7.20D-01 E= -2771.98081732698 Delta-E= -0.000000271135 Rises=F Damp=F DIIS: error= 7.32D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.98081732698 IErMin= 7 ErrMin= 7.32D-06 ErrMax= 7.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-08 BMatP= 4.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.501D-02 0.276D-04 0.307D-01 0.985D-01 0.385D+00 Coeff-Com: 0.491D+00 Coeff: 0.120D-03-0.501D-02 0.276D-04 0.307D-01 0.985D-01 0.385D+00 Coeff: 0.491D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=4.87D-07 MaxDP=4.37D-05 DE=-2.71D-07 OVMax= 6.79D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.82D-07 CP: 9.99D-01 1.07D+00 4.67D-01 7.50D-01 7.02D-01 CP: 7.63D-01 5.46D-01 E= -2771.98081739834 Delta-E= -0.000000071359 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.98081739834 IErMin= 8 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 9.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-03-0.409D-02-0.182D-02 0.288D-02 0.266D-01 0.154D+00 Coeff-Com: 0.305D+00 0.517D+00 Coeff: 0.242D-03-0.409D-02-0.182D-02 0.288D-02 0.266D-01 0.154D+00 Coeff: 0.305D+00 0.517D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=1.87D-05 DE=-7.14D-08 OVMax= 1.86D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 9.99D-01 1.07D+00 4.66D-01 7.49D-01 7.04D-01 CP: 7.76D-01 6.11D-01 6.25D-01 E= -2771.98081740716 Delta-E= -0.000000008817 Rises=F Damp=F DIIS: error= 5.43D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.98081740716 IErMin= 9 ErrMin= 5.43D-07 ErrMax= 5.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-10 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-03-0.149D-02-0.923D-03-0.208D-02 0.192D-02 0.332D-01 Coeff-Com: 0.983D-01 0.271D+00 0.600D+00 Coeff: 0.107D-03-0.149D-02-0.923D-03-0.208D-02 0.192D-02 0.332D-01 Coeff: 0.983D-01 0.271D+00 0.600D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=5.44D-08 MaxDP=4.43D-06 DE=-8.82D-09 OVMax= 5.44D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.54D-08 CP: 9.99D-01 1.07D+00 4.66D-01 7.50D-01 7.04D-01 CP: 7.80D-01 6.26D-01 6.84D-01 6.99D-01 E= -2771.98081740786 Delta-E= -0.000000000700 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.98081740786 IErMin=10 ErrMin= 2.38D-07 ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 8.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-04-0.317D-03-0.264D-03-0.133D-02-0.175D-02 0.103D-02 Coeff-Com: 0.201D-01 0.884D-01 0.327D+00 0.567D+00 Coeff: 0.288D-04-0.317D-03-0.264D-03-0.133D-02-0.175D-02 0.103D-02 Coeff: 0.201D-01 0.884D-01 0.327D+00 0.567D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=1.78D-06 DE=-7.00D-10 OVMax= 4.46D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 9.99D-01 1.07D+00 4.67D-01 7.50D-01 7.04D-01 CP: 7.80D-01 6.25D-01 6.97D-01 7.51D-01 6.78D-01 E= -2771.98081740769 Delta-E= 0.000000000164 Rises=F Damp=F DIIS: error= 8.70D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2771.98081740786 IErMin=11 ErrMin= 8.70D-08 ErrMax= 8.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-05 0.273D-04-0.276D-04-0.547D-03-0.144D-02-0.452D-02 Coeff-Com: -0.193D-02 0.157D-01 0.125D+00 0.373D+00 0.495D+00 Coeff: 0.231D-05 0.273D-04-0.276D-04-0.547D-03-0.144D-02-0.452D-02 Coeff: -0.193D-02 0.157D-01 0.125D+00 0.373D+00 0.495D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=8.64D-09 MaxDP=7.35D-07 DE= 1.64D-10 OVMax= 1.96D-06 SCF Done: E(RB3LYP) = -2771.98081741 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0072 KE= 2.752212440833D+03 PE=-1.818361321697D+04 EE= 6.807801529632D+03 Leave Link 502 at Thu Oct 23 00:19:59 2014, MaxMem= 1048576000 cpu: 1400.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 00:19:59 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 00:19:59 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 00:20:49 2014, MaxMem= 1048576000 cpu: 394.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.27504914D-01 1.57151820D-01 8.99557437D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000927720 0.001479298 0.000316340 2 6 0.000335172 0.000056450 -0.000084307 3 6 0.000300836 -0.000210671 -0.000817033 4 6 0.000255812 -0.000249368 0.000494784 5 6 0.000967933 -0.000873031 -0.000435626 6 1 0.000595085 -0.000021076 -0.000432829 7 1 -0.000256412 -0.000044270 -0.000045222 8 1 -0.001504484 0.000391473 0.001000317 9 1 -0.000507693 0.000303520 -0.000155381 10 8 -0.000536122 -0.001556324 0.001384040 11 8 0.000297797 -0.001066774 0.000028712 12 8 -0.002219273 0.000420985 0.001371086 13 1 0.000653346 -0.000417401 0.000505687 14 8 -0.000471446 0.000132170 -0.000116590 15 1 0.000179181 0.000362939 -0.000542239 16 6 0.000806717 0.000039837 0.000252386 17 8 -0.000229226 -0.000805358 -0.001270038 18 8 -0.003391385 0.001028118 0.001876982 19 6 0.002239067 -0.001456051 0.001824537 20 1 -0.000084934 -0.000245615 0.000608710 21 1 -0.000084588 0.001383453 -0.002764632 22 1 -0.000323704 0.001007787 0.000084800 23 6 0.001321944 -0.000754890 0.000239337 24 6 -0.001168169 -0.000223308 0.000764111 25 6 0.000941307 -0.000346430 0.000098701 26 6 0.001313851 -0.000145603 -0.000292344 27 6 -0.000103417 0.000624616 0.001622874 28 1 0.000559751 0.000065985 0.000105022 29 1 0.000145840 -0.000173806 0.000210410 30 1 0.000097146 -0.000754453 -0.000038484 31 1 -0.000658979 -0.000414250 -0.000829413 32 1 -0.000575380 0.000711419 0.000722005 33 8 0.002868242 0.000231927 0.000730353 34 8 0.000074085 -0.000393151 -0.001512030 35 8 0.000619613 -0.000131613 -0.000080749 36 1 -0.000822900 0.001625000 0.000268640 37 8 0.000811608 -0.001205226 -0.000171252 38 1 0.000132210 0.000118042 0.000026645 39 6 0.002088874 0.000413868 -0.001115692 40 8 -0.001986985 -0.000351558 -0.000956374 41 8 0.000911565 0.001453040 -0.000449955 42 6 0.000026110 0.000467622 -0.000158725 43 1 0.000013598 0.000035269 -0.000003762 44 1 0.000017469 -0.000001402 0.000003078 45 1 0.000004699 0.000023259 -0.000037781 46 6 0.000084659 0.000539723 0.000963282 47 6 0.000805641 -0.000186458 -0.001330318 48 6 -0.001052263 0.000499447 0.000837300 49 6 -0.000571035 -0.000693714 0.000371991 50 6 -0.000437625 -0.000412700 -0.000361054 51 1 -0.000044132 -0.000572315 -0.000277952 52 1 0.000926353 0.000091419 -0.000273189 53 1 -0.000413413 -0.000357650 -0.000057268 54 1 -0.000941691 0.001163033 -0.000522107 55 1 0.000040504 -0.000284803 0.000167402 56 8 0.000233518 0.002193414 -0.000895404 57 8 -0.000804638 0.000135870 0.001817214 58 1 -0.000691730 -0.000122389 0.000306866 59 8 -0.000933304 -0.000262727 -0.001508212 60 1 0.001031843 -0.000899409 0.000127153 61 8 -0.000128810 -0.000201736 0.000204478 62 1 -0.000213606 -0.000342245 -0.000820528 63 6 -0.002002798 -0.004725553 0.003203480 64 8 0.000891077 0.003215203 -0.000818018 65 8 0.000717564 0.002149707 -0.001606269 66 6 -0.001480738 -0.002948190 0.001633101 67 1 0.000695690 0.000584194 -0.000225067 68 1 0.000307544 0.000066922 -0.001767970 69 1 -0.000363409 -0.000038650 -0.000334911 70 19 0.001618756 0.000875156 -0.001063099 ------------------------------------------------------------------- Cartesian Forces: Max 0.004725553 RMS 0.001017455 Leave Link 716 at Thu Oct 23 00:20:49 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011934425 RMS 0.001691342 Search for a local minimum. Step number 34 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16913D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 34 DE= -2.95D-04 DEPred=-1.74D-03 R= 1.69D-01 Trust test= 1.69D-01 RLast= 3.67D-01 DXMaxT set to 2.15D+00 ITU= 0 0 1 1 1 1 0 1 1 1 0 0 -1 1 0 1 0 0 -1 0 ITU= 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00102 0.00310 0.00387 0.00454 0.00495 Eigenvalues --- 0.00556 0.00678 0.00797 0.00898 0.01007 Eigenvalues --- 0.01273 0.01464 0.01479 0.01506 0.01515 Eigenvalues --- 0.01550 0.01580 0.01611 0.01650 0.01668 Eigenvalues --- 0.01702 0.01715 0.01807 0.01850 0.02095 Eigenvalues --- 0.02228 0.02317 0.02492 0.02600 0.02877 Eigenvalues --- 0.03023 0.03244 0.03335 0.03677 0.03782 Eigenvalues --- 0.04063 0.04212 0.04388 0.04426 0.04602 Eigenvalues --- 0.04664 0.04706 0.04752 0.04856 0.04937 Eigenvalues --- 0.04964 0.05074 0.05136 0.05281 0.05561 Eigenvalues --- 0.05593 0.05813 0.05908 0.06085 0.06224 Eigenvalues --- 0.06412 0.06473 0.06566 0.06791 0.06902 Eigenvalues --- 0.07011 0.07113 0.07253 0.07506 0.07573 Eigenvalues --- 0.07629 0.07784 0.08555 0.08880 0.09118 Eigenvalues --- 0.09707 0.09809 0.10100 0.10267 0.10366 Eigenvalues --- 0.10650 0.10709 0.10805 0.10902 0.11063 Eigenvalues --- 0.11768 0.11933 0.12462 0.13114 0.14172 Eigenvalues --- 0.15285 0.15359 0.15706 0.15779 0.15837 Eigenvalues --- 0.15901 0.15953 0.15965 0.15996 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16016 0.16053 Eigenvalues --- 0.16067 0.16107 0.16494 0.16843 0.17261 Eigenvalues --- 0.17709 0.18158 0.18513 0.18676 0.19363 Eigenvalues --- 0.19923 0.20592 0.20757 0.21030 0.21178 Eigenvalues --- 0.21727 0.23279 0.23524 0.23904 0.24012 Eigenvalues --- 0.24290 0.24734 0.24943 0.25102 0.25144 Eigenvalues --- 0.25316 0.25707 0.26086 0.26382 0.26476 Eigenvalues --- 0.26578 0.27029 0.27340 0.27686 0.27922 Eigenvalues --- 0.29242 0.29997 0.30611 0.30972 0.31173 Eigenvalues --- 0.31357 0.31489 0.31528 0.31703 0.31748 Eigenvalues --- 0.31775 0.31801 0.31944 0.31980 0.32033 Eigenvalues --- 0.32076 0.32249 0.33411 0.33907 0.34002 Eigenvalues --- 0.34016 0.34123 0.34186 0.34217 0.34239 Eigenvalues --- 0.34333 0.34383 0.34403 0.35288 0.38641 Eigenvalues --- 0.39005 0.40340 0.40768 0.41176 0.41647 Eigenvalues --- 0.42400 0.42678 0.42911 0.43623 0.43843 Eigenvalues --- 0.43963 0.44167 0.44377 0.44657 0.45154 Eigenvalues --- 0.45418 0.45684 0.46423 0.47141 0.49737 Eigenvalues --- 0.50404 0.52375 0.53355 0.54813 0.56056 Eigenvalues --- 0.56569 0.57459 0.57577 0.57691 0.57849 Eigenvalues --- 0.57970 0.58208 0.70873 0.78443 0.95746 Eigenvalues --- 0.96766 0.98427 2.35701 2.79984 RFO step: Lambda=-1.56950430D-03 EMin= 1.01658567D-03 Quartic linear search produced a step of -0.44235. Iteration 1 RMS(Cart)= 0.07696712 RMS(Int)= 0.00126559 Iteration 2 RMS(Cart)= 0.00213744 RMS(Int)= 0.00003513 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00003509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003509 ITry= 1 IFail=0 DXMaxC= 2.97D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53545 -0.00025 0.00033 0.00193 0.00227 2.53772 R2 2.58166 0.00385 0.00085 0.00023 0.00110 2.58276 R3 2.84364 0.00096 0.00087 0.00174 0.00261 2.84625 R4 2.88336 0.00114 0.00138 -0.00400 -0.00263 2.88073 R5 2.06705 -0.00035 -0.00056 -0.00002 -0.00059 2.06647 R6 2.70922 0.00340 0.00121 -0.00336 -0.00213 2.70710 R7 2.67353 0.00489 0.00194 0.00199 0.00393 2.67746 R8 2.91770 -0.00022 0.00007 -0.00012 -0.00007 2.91763 R9 2.07880 0.00021 0.00025 0.00127 0.00152 2.08032 R10 2.66143 -0.00125 -0.00117 -0.00112 -0.00229 2.65914 R11 2.84593 -0.00121 -0.00044 -0.00024 -0.00070 2.84523 R12 2.06667 0.00021 0.00038 0.00062 0.00100 2.06767 R13 2.69947 -0.00066 -0.00057 0.00002 -0.00055 2.69892 R14 2.04272 0.00173 0.00200 0.00130 0.00330 2.04601 R15 2.69925 0.00362 0.00142 -0.00090 0.00052 2.69977 R16 1.84303 0.00040 -0.00020 -0.00003 -0.00023 1.84281 R17 1.83250 -0.00045 -0.00035 -0.00066 -0.00101 1.83149 R18 2.51944 -0.00205 -0.00535 0.00328 -0.00208 2.51736 R19 2.30833 -0.00265 0.00004 -0.00149 -0.00144 2.30689 R20 2.73005 -0.00168 -0.00298 -0.00056 -0.00354 2.72651 R21 2.06052 0.00050 0.00023 0.00101 0.00124 2.06176 R22 2.06124 0.00123 0.00092 0.00132 0.00224 2.06348 R23 2.06500 -0.00106 -0.00085 -0.00197 -0.00282 2.06218 R24 2.88883 0.00581 0.00366 0.00476 0.00836 2.89719 R25 2.06820 0.00018 0.00007 -0.00019 -0.00012 2.06808 R26 2.71995 0.00090 0.00079 -0.00019 0.00060 2.72055 R27 2.88708 0.00315 0.00231 0.00210 0.00440 2.89148 R28 2.90610 -0.00306 0.00021 -0.00040 -0.00018 2.90592 R29 2.07005 0.00099 0.00066 0.00087 0.00153 2.07158 R30 2.69333 -0.00122 -0.00005 -0.00165 -0.00168 2.69165 R31 2.67937 -0.00512 -0.00052 -0.00124 -0.00177 2.67760 R32 2.94888 -0.00224 -0.00085 -0.00383 -0.00465 2.94422 R33 2.07902 0.00029 0.00033 0.00065 0.00098 2.08001 R34 2.67091 -0.00054 -0.00022 -0.00169 -0.00191 2.66900 R35 2.91569 0.00266 0.00133 0.00366 0.00499 2.92068 R36 2.07437 0.00048 0.00062 0.00064 0.00126 2.07564 R37 2.67952 -0.00021 -0.00064 -0.00010 -0.00074 2.67878 R38 2.06588 0.00110 0.00122 0.00284 0.00406 2.06994 R39 2.69976 -0.00307 -0.00238 -0.00172 -0.00410 2.69566 R40 1.85933 -0.00079 0.00004 0.00074 0.00078 1.86011 R41 1.83328 -0.00009 -0.00033 -0.00021 -0.00053 1.83275 R42 2.51028 -0.00053 0.00099 -0.00155 -0.00057 2.50972 R43 2.30581 -0.00021 -0.00070 0.00131 0.00061 2.30642 R44 6.78388 -0.00085 0.00470 -0.00295 0.00175 6.78563 R45 2.73880 0.00053 -0.00053 0.00057 0.00004 2.73884 R46 2.06272 -0.00002 0.00006 -0.00009 -0.00002 2.06269 R47 2.06451 0.00000 0.00014 -0.00010 0.00005 2.06456 R48 2.05689 0.00003 0.00011 -0.00001 0.00010 2.05699 R49 2.90671 -0.00138 -0.00190 -0.00159 -0.00350 2.90321 R50 2.08214 -0.00033 -0.00001 -0.00013 -0.00014 2.08200 R51 2.69501 -0.00125 -0.00062 -0.00103 -0.00166 2.69335 R52 2.90639 0.00011 -0.00237 0.00286 0.00050 2.90689 R53 2.95765 0.00114 0.00108 -0.00013 0.00098 2.95863 R54 2.06752 0.00032 0.00031 0.00066 0.00097 2.06849 R55 2.67598 -0.00044 0.00056 -0.00296 -0.00237 2.67361 R56 2.67240 -0.00067 -0.00109 0.00095 -0.00014 2.67226 R57 2.91853 0.00018 0.00059 -0.00032 0.00026 2.91879 R58 2.06479 0.00056 0.00052 0.00088 0.00140 2.06619 R59 2.68874 -0.00003 0.00000 -0.00030 -0.00029 2.68844 R60 2.97403 -0.00004 0.00242 0.00201 0.00440 2.97843 R61 2.06418 0.00013 -0.00007 0.00009 0.00002 2.06420 R62 2.70245 0.00035 0.00100 0.00129 0.00229 2.70474 R63 2.05302 0.00144 0.00129 0.00165 0.00294 2.05596 R64 1.83985 -0.00071 -0.00046 -0.00071 -0.00118 1.83868 R65 1.83490 -0.00094 -0.00068 -0.00077 -0.00145 1.83346 R66 1.84031 -0.00074 -0.00038 -0.00039 -0.00077 1.83954 R67 2.50367 -0.00107 0.00025 -0.00097 -0.00072 2.50294 R68 2.30852 0.00004 0.00003 -0.00041 -0.00038 2.30814 R69 2.74595 -0.00126 -0.00032 -0.00105 -0.00137 2.74458 R70 2.05997 -0.00037 -0.00015 -0.00039 -0.00054 2.05944 R71 2.05551 0.00150 0.00120 0.00154 0.00274 2.05825 R72 2.06084 -0.00024 -0.00020 -0.00014 -0.00033 2.06050 A1 2.16332 -0.00056 0.00063 -0.00356 -0.00290 2.16041 A2 2.21841 -0.00431 -0.00469 -0.00012 -0.00479 2.21362 A3 1.88960 0.00490 0.00531 0.00088 0.00618 1.89578 A4 1.92965 0.00052 -0.00203 0.00068 -0.00133 1.92832 A5 1.96234 -0.00142 0.00486 -0.01113 -0.00632 1.95602 A6 2.00996 -0.00226 -0.00228 -0.00316 -0.00538 2.00458 A7 1.89772 -0.00087 -0.00350 0.00932 0.00583 1.90355 A8 1.93022 -0.00107 -0.00190 0.00530 0.00339 1.93361 A9 1.72284 0.00548 0.00537 -0.00040 0.00495 1.72779 A10 1.90468 0.00125 0.00162 -0.00758 -0.00604 1.89864 A11 1.88253 -0.00036 -0.00179 0.00516 0.00343 1.88596 A12 1.97632 -0.00028 0.00078 -0.00581 -0.00507 1.97124 A13 1.86471 -0.00064 0.00107 0.00198 0.00305 1.86776 A14 1.87909 -0.00060 0.00219 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0.00488 0.00341 1.11601 D123 -3.08551 0.00001 -0.00136 0.00426 0.00290 -3.08260 D124 -2.87549 -0.00128 0.00019 -0.04063 -0.04044 -2.91594 D125 1.34662 0.00037 -0.00119 -0.02654 -0.02773 1.31889 D126 -0.78012 -0.00054 -0.00134 -0.03599 -0.03733 -0.81745 D127 1.31409 -0.00092 0.00110 -0.03833 -0.03721 1.27687 D128 -0.74698 0.00074 -0.00028 -0.02425 -0.02450 -0.77148 D129 -2.87372 -0.00018 -0.00043 -0.03370 -0.03410 -2.90782 D130 -0.84135 -0.00115 -0.00147 -0.03181 -0.03327 -0.87462 D131 -2.90242 0.00050 -0.00285 -0.01773 -0.02056 -2.92298 D132 1.25403 -0.00042 -0.00300 -0.02718 -0.03016 1.22387 D133 1.36324 -0.00036 0.00421 0.00824 0.01241 1.37566 D134 -0.72796 0.00003 0.00478 0.01122 0.01601 -0.71196 D135 -2.75178 0.00003 0.00562 0.00718 0.01281 -2.73897 D136 2.72103 0.00029 -0.00879 0.04835 0.03955 2.76058 D137 -0.42457 -0.00204 -0.03133 0.03706 0.00570 -0.41887 D138 -1.47850 0.00056 -0.00939 0.05446 0.04508 -1.43341 D139 1.65909 -0.00178 -0.03193 0.04317 0.01124 1.67032 D140 0.59851 0.00073 -0.00959 0.05695 0.04740 0.64591 D141 -2.54709 -0.00160 -0.03213 0.04566 0.01355 -2.53354 D142 1.69744 -0.00003 0.00234 0.00314 0.00549 1.70293 D143 -0.34664 -0.00030 0.00194 0.00470 0.00664 -0.34000 D144 -2.38657 -0.00016 0.00417 0.00659 0.01076 -2.37580 D145 -0.33192 -0.00020 0.00453 -0.00204 0.00252 -0.32940 D146 -2.37600 -0.00047 0.00413 -0.00048 0.00367 -2.37233 D147 1.86726 -0.00033 0.00637 0.00142 0.00780 1.87506 D148 -2.42240 0.00084 0.00439 0.00720 0.01161 -2.41079 D149 1.81671 0.00057 0.00399 0.00875 0.01275 1.82946 D150 -0.22322 0.00071 0.00623 0.01065 0.01688 -0.20634 D151 -0.74971 -0.00056 -0.00515 0.00390 -0.00121 -0.75092 D152 -2.85192 -0.00009 -0.00386 0.00112 -0.00271 -2.85463 D153 1.37178 0.00117 -0.00162 0.00135 -0.00024 1.37154 D154 -0.75940 -0.00003 0.00420 -0.01059 -0.00642 -0.76581 D155 1.40575 0.00065 0.00668 -0.00794 -0.00125 1.40450 D156 -2.89703 -0.00034 0.00388 -0.00826 -0.00437 -2.90141 D157 0.83408 0.00000 -0.00191 -0.01613 -0.01805 0.81603 D158 2.94536 0.00009 0.00040 -0.01243 -0.01203 2.93333 D159 -1.34067 -0.00014 -0.00464 -0.01182 -0.01647 -1.35713 D160 2.90907 0.00001 -0.00190 -0.01846 -0.02036 2.88871 D161 -1.26284 0.00010 0.00042 -0.01475 -0.01434 -1.27717 D162 0.73432 -0.00013 -0.00463 -0.01415 -0.01877 0.71554 D163 -1.36999 -0.00075 -0.00495 -0.02090 -0.02585 -1.39584 D164 0.74130 -0.00066 -0.00263 -0.01720 -0.01983 0.72147 D165 2.73845 -0.00089 -0.00768 -0.01659 -0.02426 2.71419 D166 -0.61172 0.00081 -0.00523 0.03370 0.02848 -0.58323 D167 1.59117 0.00040 -0.00441 0.03750 0.03307 1.62424 D168 -2.68516 0.00048 -0.00493 0.03575 0.03082 -2.65433 D169 -2.31526 0.00037 0.00361 0.03901 0.04262 -2.27264 D170 -0.28144 -0.00072 -0.00017 0.02793 0.02778 -0.25366 D171 1.84871 0.00007 -0.00025 0.03499 0.03475 1.88346 D172 1.88502 0.00033 0.00091 0.03584 0.03675 1.92177 D173 -2.36435 -0.00076 -0.00287 0.02477 0.02191 -2.34243 D174 -0.23420 0.00003 -0.00295 0.03183 0.02889 -0.20531 D175 -0.15194 0.00077 0.00478 0.03441 0.03917 -0.11276 D176 1.88188 -0.00033 0.00100 0.02333 0.02433 1.90621 D177 -2.27115 0.00047 0.00092 0.03039 0.03130 -2.23985 D178 1.60078 -0.00001 -0.00781 0.01846 0.01061 1.61139 D179 -0.60555 0.00046 -0.01069 0.02023 0.00958 -0.59598 D180 -2.67915 0.00032 -0.00958 0.01854 0.00895 -2.67019 D181 0.23293 -0.00232 -0.03144 0.02031 -0.01111 0.22182 D182 -2.90472 -0.00002 -0.00924 0.03142 0.02215 -2.88257 D183 -1.55126 0.00019 0.00371 -0.05495 -0.05123 -1.60250 D184 0.58192 -0.00006 0.00380 -0.05656 -0.05276 0.52916 D185 2.67036 -0.00059 0.00287 -0.05800 -0.05513 2.61522 Item Value Threshold Converged? Maximum Force 0.011934 0.000450 NO RMS Force 0.001691 0.000300 NO Maximum Displacement 0.297343 0.001800 NO RMS Displacement 0.077144 0.001200 NO Predicted change in Energy=-1.467398D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:20:49 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.307886 0.523790 1.503949 2 6 0 -3.063118 -1.079921 0.193065 3 6 0 -4.232256 -1.059483 -0.784966 4 6 0 -5.550842 -1.019446 0.017211 5 6 0 -5.489267 0.067207 1.057560 6 1 0 -4.224842 -2.006920 -1.345493 7 1 0 -6.341573 -0.787733 -0.702683 8 1 0 -6.410948 0.520559 1.399936 9 1 0 -3.060815 -2.010513 0.767342 10 8 0 -3.099855 0.029025 1.099180 11 8 0 -1.793682 -0.846523 -0.391340 12 8 0 -4.219289 0.064113 -1.631995 13 1 0 -3.313625 0.395642 -1.776289 14 8 0 -5.867822 -2.298494 0.567969 15 1 0 -5.536714 -2.335128 1.478104 16 6 0 -4.069712 1.770853 2.314297 17 8 0 -4.971977 2.218616 3.186076 18 8 0 -3.061526 2.427185 2.106873 19 6 0 -5.922471 1.388597 3.885596 20 1 0 -5.889938 1.711965 4.927103 21 1 0 -6.922339 1.562899 3.482819 22 1 0 -5.665255 0.330653 3.811813 23 6 0 -0.214955 -0.700458 -2.119009 24 6 0 1.017484 -1.277215 -0.106523 25 6 0 0.820056 -2.696690 -0.663991 26 6 0 -0.652707 -2.912170 -1.124371 27 6 0 -1.322598 -1.578043 -1.524485 28 1 0 0.353076 -1.271540 -2.859868 29 1 0 1.024180 -3.398955 0.158613 30 1 0 -0.591437 -3.539712 -2.023745 31 1 0 -2.130414 -1.748434 -2.244362 32 1 0 0.398486 -1.160385 0.790653 33 8 0 0.652778 -0.275896 -1.051586 34 8 0 2.347074 -1.066473 0.335579 35 8 0 1.655038 -2.932199 -1.778505 36 1 0 2.586952 -2.958105 -1.462655 37 8 0 -1.465277 -3.507125 -0.126775 38 1 0 -1.257552 -4.453387 -0.081572 39 6 0 -0.674043 0.618135 -2.744933 40 8 0 0.228252 1.050843 -3.618109 41 8 0 -1.683288 1.235166 -2.444385 42 6 0 -0.048053 2.316128 -4.268700 43 1 0 -1.010090 2.269409 -4.782255 44 1 0 -0.064149 3.121258 -3.530389 45 1 0 0.766729 2.455957 -4.976822 46 6 0 3.935630 0.666239 0.642795 47 6 0 6.053087 -0.368603 0.703961 48 6 0 5.807127 -0.718866 -0.802040 49 6 0 4.353385 -1.174523 -1.056352 50 6 0 3.263776 -0.250168 -0.391165 51 1 0 4.480048 1.473945 0.127951 52 1 0 6.443384 -1.563703 -1.079367 53 1 0 4.212646 -1.188055 -2.139488 54 1 0 2.741596 0.334757 -1.145391 55 1 0 6.512300 -1.207214 1.236882 56 8 0 4.843741 -0.130832 1.398688 57 8 0 6.833356 0.804262 0.827442 58 1 0 7.563495 0.754830 0.186228 59 8 0 6.181227 0.343074 -1.671695 60 1 0 6.011715 1.191431 -1.232503 61 8 0 4.200196 -2.529870 -0.622583 62 1 0 3.891740 -2.500256 0.300220 63 6 0 2.925511 1.382090 1.555735 64 8 0 3.297565 1.850201 2.737576 65 8 0 1.775464 1.563640 1.186562 66 6 0 4.668819 1.993356 3.194240 67 1 0 4.971576 1.089654 3.722766 68 1 0 5.354577 2.188616 2.370881 69 1 0 4.639084 2.843853 3.875915 70 19 0 -0.841753 1.671613 0.683757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1403909 0.0525886 0.0467341 Leave Link 202 at Thu Oct 23 00:20:49 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 5845.4493365976 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 23 00:20:49 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= 9.28D-04 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= 652 652 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:20:51 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 Thu Oct 23 00:20:51 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_input0081-185347/Gau-62841.chk" B after Tr= -0.001911 0.014227 0.000067 Rot= 1.000000 -0.000768 -0.000113 0.000207 Ang= -0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -2771.80841237623 Leave Link 401 at Thu Oct 23 00:21:02 2014, MaxMem= 1048576000 cpu: 90.4 (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= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.96032578139 DIIS: error= 1.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.96032578139 IErMin= 1 ErrMin= 1.81D-03 ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-02 BMatP= 1.15D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.913 Goal= None Shift= 0.000 GapD= 0.913 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.77D-04 MaxDP=1.33D-02 OVMax= 1.78D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.77D-04 CP: 1.00D+00 E= -2771.98187061806 Delta-E= -0.021544836663 Rises=F Damp=F DIIS: error= 3.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.98187061806 IErMin= 2 ErrMin= 3.10D-04 ErrMax= 3.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-04 BMatP= 1.15D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03 Coeff-Com: -0.505D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.503D-01 0.105D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=6.07D-05 MaxDP=5.47D-03 DE=-2.15D-02 OVMax= 8.51D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.78D-05 CP: 1.00D+00 1.07D+00 E= -2771.98169044625 Delta-E= 0.000180171808 Rises=F Damp=F DIIS: error= 6.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.98187061806 IErMin= 2 ErrMin= 3.10D-04 ErrMax= 6.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-04 BMatP= 2.77D-04 IDIUse=3 WtCom= 2.78D-01 WtEn= 7.22D-01 Coeff-Com: -0.498D-01 0.679D+00 0.371D+00 Coeff-En: 0.000D+00 0.620D+00 0.380D+00 Coeff: -0.139D-01 0.636D+00 0.378D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.00D-05 MaxDP=4.98D-03 DE= 1.80D-04 OVMax= 7.36D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.86D-05 CP: 1.00D+00 1.08D+00 3.91D-01 E= -2771.98219845591 Delta-E= -0.000508009660 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.98219845591 IErMin= 4 ErrMin= 1.85D-04 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-05 BMatP= 2.77D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: -0.197D-01 0.216D+00 0.233D+00 0.571D+00 Coeff-En: 0.000D+00 0.000D+00 0.495D-01 0.950D+00 Coeff: -0.196D-01 0.215D+00 0.233D+00 0.572D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.25D-03 DE=-5.08D-04 OVMax= 1.81D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.82D-06 CP: 1.00D+00 1.09D+00 4.78D-01 6.78D-01 E= -2771.98223346521 Delta-E= -0.000035009300 Rises=F Damp=F DIIS: error= 4.32D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.98223346521 IErMin= 5 ErrMin= 4.32D-05 ErrMax= 4.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-06 BMatP= 4.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.651D-02 0.589D-01 0.101D+00 0.343D+00 0.503D+00 Coeff: -0.651D-02 0.589D-01 0.101D+00 0.343D+00 0.503D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.25D-06 MaxDP=3.02D-04 DE=-3.50D-05 OVMax= 3.78D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 1.09D+00 4.83D-01 7.48D-01 6.87D-01 E= -2771.98223699549 Delta-E= -0.000003530282 Rises=F Damp=F DIIS: error= 8.65D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.98223699549 IErMin= 6 ErrMin= 8.65D-06 ErrMax= 8.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 4.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-03-0.163D-02 0.162D-01 0.847D-01 0.231D+00 0.670D+00 Coeff: -0.447D-03-0.163D-02 0.162D-01 0.847D-01 0.231D+00 0.670D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.46D-07 MaxDP=7.19D-05 DE=-3.53D-06 OVMax= 9.63D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.50D-07 CP: 1.00D+00 1.09D+00 4.87D-01 7.62D-01 7.25D-01 CP: 7.43D-01 E= -2771.98223716068 Delta-E= -0.000000165186 Rises=F Damp=F DIIS: error= 5.48D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.98223716068 IErMin= 7 ErrMin= 5.48D-06 ErrMax= 5.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-08 BMatP= 2.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-03-0.678D-02 0.330D-03 0.193D-01 0.936D-01 0.406D+00 Coeff-Com: 0.487D+00 Coeff: 0.331D-03-0.678D-02 0.330D-03 0.193D-01 0.936D-01 0.406D+00 Coeff: 0.487D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.87D-07 MaxDP=3.92D-05 DE=-1.65D-07 OVMax= 5.02D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.65D-07 CP: 1.00D+00 1.09D+00 4.88D-01 7.63D-01 7.38D-01 CP: 7.92D-01 6.21D-01 E= -2771.98223720228 Delta-E= -0.000000041604 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.98223720228 IErMin= 8 ErrMin= 2.07D-06 ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-09 BMatP= 5.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-03-0.423D-02-0.231D-02-0.398D-03 0.257D-01 0.163D+00 Coeff-Com: 0.312D+00 0.506D+00 Coeff: 0.284D-03-0.423D-02-0.231D-02-0.398D-03 0.257D-01 0.163D+00 Coeff: 0.312D+00 0.506D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=1.93D-05 DE=-4.16D-08 OVMax= 1.69D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.95D-08 CP: 1.00D+00 1.09D+00 4.87D-01 7.64D-01 7.41D-01 CP: 8.04D-01 6.86D-01 6.90D-01 E= -2771.98223720888 Delta-E= -0.000000006603 Rises=F Damp=F DIIS: error= 5.74D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.98223720888 IErMin= 9 ErrMin= 5.74D-07 ErrMax= 5.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-10 BMatP= 8.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.877D-04-0.107D-02-0.113D-02-0.269D-02-0.287D-03 0.240D-01 Coeff-Com: 0.849D-01 0.250D+00 0.646D+00 Coeff: 0.877D-04-0.107D-02-0.113D-02-0.269D-02-0.287D-03 0.240D-01 Coeff: 0.849D-01 0.250D+00 0.646D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.69D-08 MaxDP=3.87D-06 DE=-6.60D-09 OVMax= 4.35D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.54D-08 CP: 1.00D+00 1.09D+00 4.87D-01 7.64D-01 7.42D-01 CP: 8.11D-01 7.00D-01 7.50D-01 8.14D-01 E= -2771.98223720935 Delta-E= -0.000000000471 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.98223720935 IErMin=10 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-11 BMatP= 5.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.959D-05-0.976D-05-0.282D-03-0.130D-02-0.325D-02-0.785D-02 Coeff-Com: 0.430D-02 0.621D-01 0.328D+00 0.618D+00 Coeff: 0.959D-05-0.976D-05-0.282D-03-0.130D-02-0.325D-02-0.785D-02 Coeff: 0.430D-02 0.621D-01 0.328D+00 0.618D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=1.62D-06 DE=-4.71D-10 OVMax= 3.45D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 1.09D+00 4.88D-01 7.64D-01 7.42D-01 CP: 8.10D-01 7.06D-01 7.71D-01 8.70D-01 7.28D-01 E= -2771.98223720954 Delta-E= -0.000000000189 Rises=F Damp=F DIIS: error= 8.84D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.98223720954 IErMin=11 ErrMin= 8.84D-08 ErrMax= 8.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 7.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-05 0.125D-03-0.450D-04-0.513D-03-0.205D-02-0.798D-02 Coeff-Com: -0.734D-02 0.986D-02 0.134D+00 0.392D+00 0.482D+00 Coeff: -0.435D-05 0.125D-03-0.450D-04-0.513D-03-0.205D-02-0.798D-02 Coeff: -0.734D-02 0.986D-02 0.134D+00 0.392D+00 0.482D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.07D-09 MaxDP=5.98D-07 DE=-1.89D-10 OVMax= 1.69D-06 SCF Done: E(RB3LYP) = -2771.98223721 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0072 KE= 2.752194693380D+03 PE=-1.817123818401D+04 EE= 6.801611916821D+03 Leave Link 502 at Thu Oct 23 00:23:57 2014, MaxMem= 1048576000 cpu: 1393.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 00:23:57 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 00:23:57 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 00:24:47 2014, MaxMem= 1048576000 cpu: 392.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.92924059D-01 1.66519011D-01 7.75837314D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001397201 0.001209421 0.000479268 2 6 0.000604801 0.000478945 -0.000664715 3 6 -0.000171933 -0.001006631 0.000392785 4 6 -0.000133074 -0.000346850 -0.000237819 5 6 0.000385064 0.000216465 0.000257087 6 1 0.000210490 0.000486086 -0.000337773 7 1 -0.000169179 0.000001863 0.000086075 8 1 -0.000285690 -0.000137238 0.000314979 9 1 0.000106145 0.000025898 0.000178703 10 8 0.000442883 -0.000860488 0.001240725 11 8 -0.000443238 -0.000712539 -0.000129315 12 8 -0.001200909 0.001695375 0.000451703 13 1 0.000812593 -0.000842794 -0.000258602 14 8 -0.000272475 0.000381853 -0.000437130 15 1 0.000237474 0.000017021 0.000034169 16 6 0.000973015 0.000909100 -0.001420876 17 8 0.000318182 -0.000711905 0.001164693 18 8 -0.000176072 -0.000480922 0.000080621 19 6 0.000238226 -0.000249526 -0.000729421 20 1 0.000020908 -0.000007754 -0.000076210 21 1 -0.000319015 0.000200100 -0.000559225 22 1 0.000305425 -0.000091246 -0.000059309 23 6 0.000060415 0.000306090 -0.000192559 24 6 -0.000068188 0.000206975 0.000194153 25 6 -0.000096026 0.000122587 0.000273017 26 6 0.000435082 -0.000170122 -0.000102046 27 6 0.000546701 0.000004311 -0.000235068 28 1 -0.000097010 0.000210017 0.000146063 29 1 0.000214942 -0.000231503 -0.000162674 30 1 -0.000148591 -0.000063429 -0.000047764 31 1 0.000271720 -0.000114697 0.000142174 32 1 -0.000119514 0.000089943 -0.000048427 33 8 0.001158561 0.000063255 0.000407715 34 8 -0.000689651 -0.000150024 0.000784837 35 8 0.000811269 -0.000299426 0.000058045 36 1 -0.000279541 -0.000410248 0.000220576 37 8 -0.000082628 0.000367883 -0.000044930 38 1 0.000147679 -0.000035778 0.000048301 39 6 0.001965432 0.000967725 -0.000055448 40 8 -0.001191138 -0.001107846 -0.001367167 41 8 -0.000939302 -0.000321321 0.001366775 42 6 -0.000009863 0.000293278 -0.000102225 43 1 0.000009987 0.000013201 0.000002065 44 1 -0.000016085 -0.000054174 0.000031268 45 1 -0.000008139 -0.000016173 -0.000005307 46 6 -0.000006315 -0.000483451 -0.000070065 47 6 -0.000340614 0.000472786 -0.000059740 48 6 0.000411163 -0.000266139 0.000132980 49 6 -0.000396100 -0.000552148 0.000539093 50 6 0.000124652 0.000138607 -0.000509797 51 1 -0.000204936 -0.000265524 -0.000131002 52 1 0.000252471 -0.000050822 0.000174102 53 1 -0.000176398 0.000049587 -0.000061167 54 1 -0.000513759 0.000069535 -0.000049794 55 1 0.000001625 0.000038478 -0.000078286 56 8 0.000102598 0.001147373 0.000061614 57 8 0.000524402 0.000003530 -0.000253680 58 1 0.000421529 -0.000094033 0.000206508 59 8 -0.000949163 0.000061963 -0.000720730 60 1 0.000368177 -0.000039733 0.000407465 61 8 0.000361798 0.000212217 -0.000806916 62 1 -0.000246808 0.000397699 -0.000043873 63 6 -0.000419615 -0.001336167 0.001377304 64 8 0.000369913 0.001458639 -0.000448574 65 8 0.000084305 -0.000053234 -0.001121816 66 6 -0.000510152 -0.000828494 0.000410054 67 1 0.000101112 0.000003670 -0.000187257 68 1 -0.000036411 0.000002072 -0.000034388 69 1 -0.000011274 -0.000119750 0.000108047 70 19 -0.001274729 0.000188584 0.000078131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001965432 RMS 0.000529170 Leave Link 716 at Thu Oct 23 00:24:47 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005225676 RMS 0.000736908 Search for a local minimum. Step number 35 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .73691D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 34 35 DE= -1.42D-03 DEPred=-1.47D-03 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 3.6116D+00 1.1038D+00 Trust test= 9.68D-01 RLast= 3.68D-01 DXMaxT set to 2.15D+00 ITU= 1 0 0 1 1 1 1 0 1 1 1 0 0 -1 1 0 1 0 0 -1 ITU= 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.00312 0.00388 0.00449 0.00496 Eigenvalues --- 0.00572 0.00665 0.00776 0.00920 0.01053 Eigenvalues --- 0.01278 0.01448 0.01478 0.01507 0.01538 Eigenvalues --- 0.01550 0.01581 0.01628 0.01649 0.01686 Eigenvalues --- 0.01700 0.01721 0.01820 0.01847 0.02058 Eigenvalues --- 0.02193 0.02282 0.02513 0.02581 0.02856 Eigenvalues --- 0.03042 0.03208 0.03319 0.03667 0.03733 Eigenvalues --- 0.04069 0.04197 0.04366 0.04413 0.04631 Eigenvalues --- 0.04697 0.04737 0.04758 0.04880 0.04949 Eigenvalues --- 0.04998 0.05087 0.05158 0.05248 0.05539 Eigenvalues --- 0.05598 0.05824 0.05975 0.06135 0.06206 Eigenvalues --- 0.06413 0.06503 0.06592 0.06773 0.06887 Eigenvalues --- 0.07001 0.07051 0.07276 0.07433 0.07505 Eigenvalues --- 0.07679 0.07799 0.08588 0.08827 0.09230 Eigenvalues --- 0.09733 0.09804 0.10146 0.10278 0.10365 Eigenvalues --- 0.10638 0.10712 0.10806 0.10895 0.11036 Eigenvalues --- 0.11632 0.11876 0.12364 0.13169 0.14177 Eigenvalues --- 0.15020 0.15320 0.15690 0.15746 0.15859 Eigenvalues --- 0.15897 0.15937 0.15959 0.15985 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16019 0.16057 Eigenvalues --- 0.16063 0.16093 0.16454 0.16782 0.17370 Eigenvalues --- 0.17651 0.18153 0.18444 0.18661 0.19247 Eigenvalues --- 0.19883 0.20691 0.20978 0.21055 0.21246 Eigenvalues --- 0.21796 0.22821 0.23471 0.23846 0.24032 Eigenvalues --- 0.24343 0.24724 0.24941 0.25087 0.25123 Eigenvalues --- 0.25528 0.25619 0.26065 0.26399 0.26460 Eigenvalues --- 0.26615 0.27043 0.27406 0.27449 0.27916 Eigenvalues --- 0.29111 0.29857 0.30541 0.30946 0.31177 Eigenvalues --- 0.31181 0.31473 0.31501 0.31591 0.31728 Eigenvalues --- 0.31762 0.31801 0.31889 0.31947 0.31980 Eigenvalues --- 0.32052 0.32100 0.33430 0.33961 0.34002 Eigenvalues --- 0.34032 0.34102 0.34179 0.34207 0.34218 Eigenvalues --- 0.34332 0.34382 0.34403 0.34884 0.38442 Eigenvalues --- 0.39015 0.40279 0.40741 0.41265 0.41639 Eigenvalues --- 0.42184 0.42405 0.42891 0.43317 0.43649 Eigenvalues --- 0.43940 0.44190 0.44377 0.44628 0.45170 Eigenvalues --- 0.45369 0.45474 0.46390 0.47088 0.49593 Eigenvalues --- 0.50247 0.52731 0.53501 0.54406 0.55843 Eigenvalues --- 0.57074 0.57388 0.57487 0.57585 0.57793 Eigenvalues --- 0.57957 0.58199 0.70874 0.82111 0.95780 Eigenvalues --- 0.97046 0.98331 2.43372 2.87942 RFO step: Lambda=-1.44286904D-03 EMin= 1.07045305D-03 Quartic linear search produced a step of 0.02661. Iteration 1 RMS(Cart)= 0.08092716 RMS(Int)= 0.00154713 Iteration 2 RMS(Cart)= 0.00292582 RMS(Int)= 0.00005052 Iteration 3 RMS(Cart)= 0.00000619 RMS(Int)= 0.00005044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005044 ITry= 1 IFail=0 DXMaxC= 5.11D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53772 -0.00003 0.00006 0.00011 0.00019 2.53791 R2 2.58276 -0.00025 0.00003 0.00040 0.00043 2.58319 R3 2.84625 -0.00099 0.00007 -0.00247 -0.00241 2.84385 R4 2.88073 0.00065 -0.00007 0.00085 0.00076 2.88149 R5 2.06647 0.00007 -0.00002 -0.00009 -0.00010 2.06636 R6 2.70710 -0.00024 -0.00006 -0.00037 -0.00044 2.70665 R7 2.67746 -0.00068 0.00010 0.00007 0.00017 2.67764 R8 2.91763 0.00016 0.00000 0.00112 0.00111 2.91874 R9 2.08032 -0.00025 0.00004 -0.00019 -0.00015 2.08016 R10 2.65914 0.00057 -0.00006 -0.00054 -0.00060 2.65854 R11 2.84523 0.00065 -0.00002 0.00070 0.00070 2.84594 R12 2.06767 0.00007 0.00003 0.00033 0.00036 2.06803 R13 2.69892 -0.00051 -0.00001 -0.00132 -0.00133 2.69759 R14 2.04601 0.00029 0.00009 0.00158 0.00167 2.04768 R15 2.69977 -0.00011 0.00001 -0.00011 -0.00010 2.69967 R16 1.84281 0.00051 -0.00001 0.00030 0.00030 1.84310 R17 1.83149 0.00011 -0.00003 -0.00002 -0.00005 1.83145 R18 2.51736 -0.00084 -0.00006 -0.00203 -0.00209 2.51527 R19 2.30689 -0.00042 -0.00004 -0.00082 -0.00086 2.30603 R20 2.72651 -0.00077 -0.00009 -0.00124 -0.00134 2.72518 R21 2.06176 -0.00007 0.00003 0.00001 0.00004 2.06180 R22 2.06348 0.00053 0.00006 0.00233 0.00239 2.06587 R23 2.06218 0.00016 -0.00008 -0.00088 -0.00095 2.06123 R24 2.89719 -0.00121 0.00022 0.00307 0.00329 2.90049 R25 2.06808 -0.00026 0.00000 -0.00104 -0.00104 2.06703 R26 2.72055 0.00002 0.00002 -0.00007 -0.00006 2.72050 R27 2.89148 0.00044 0.00012 0.00229 0.00241 2.89390 R28 2.90592 0.00054 0.00000 -0.00009 -0.00009 2.90583 R29 2.07158 0.00004 0.00004 -0.00002 0.00002 2.07160 R30 2.69165 0.00007 -0.00004 0.00040 0.00036 2.69201 R31 2.67760 -0.00143 -0.00005 -0.00419 -0.00424 2.67336 R32 2.94422 0.00032 -0.00012 0.00021 0.00008 2.94430 R33 2.08001 0.00006 0.00003 0.00003 0.00006 2.08006 R34 2.66900 0.00021 -0.00005 0.00003 -0.00002 2.66898 R35 2.92068 0.00036 0.00013 0.00333 0.00345 2.92412 R36 2.07564 0.00007 0.00003 0.00032 0.00036 2.07599 R37 2.67878 -0.00018 -0.00002 -0.00079 -0.00081 2.67797 R38 2.06994 -0.00027 0.00011 0.00052 0.00063 2.07057 R39 2.69566 0.00004 -0.00011 -0.00033 -0.00044 2.69523 R40 1.86011 -0.00019 0.00002 -0.00056 -0.00054 1.85956 R41 1.83275 0.00007 -0.00001 0.00015 0.00014 1.83289 R42 2.50972 -0.00015 -0.00002 -0.00133 -0.00134 2.50837 R43 2.30642 0.00095 0.00002 0.00118 0.00119 2.30761 R44 6.78563 0.00019 0.00005 -0.00853 -0.00849 6.77715 R45 2.73884 0.00025 0.00000 0.00133 0.00134 2.74017 R46 2.06269 -0.00001 0.00000 -0.00011 -0.00011 2.06258 R47 2.06456 -0.00001 0.00000 -0.00015 -0.00014 2.06442 R48 2.05699 0.00000 0.00000 -0.00011 -0.00011 2.05688 R49 2.90321 -0.00077 -0.00009 -0.00298 -0.00308 2.90014 R50 2.08200 -0.00024 0.00000 -0.00143 -0.00143 2.08057 R51 2.69335 -0.00046 -0.00004 -0.00106 -0.00111 2.69224 R52 2.90689 -0.00008 0.00001 0.00116 0.00117 2.90806 R53 2.95863 0.00046 0.00003 0.00097 0.00100 2.95963 R54 2.06849 -0.00006 0.00003 0.00002 0.00004 2.06854 R55 2.67361 0.00065 -0.00006 0.00023 0.00017 2.67378 R56 2.67226 0.00043 0.00000 0.00117 0.00117 2.67343 R57 2.91879 0.00035 0.00001 0.00077 0.00078 2.91957 R58 2.06619 0.00014 0.00004 0.00073 0.00076 2.06695 R59 2.68844 0.00005 -0.00001 -0.00025 -0.00026 2.68818 R60 2.97843 -0.00031 0.00012 0.00169 0.00181 2.98024 R61 2.06420 0.00008 0.00000 -0.00002 -0.00002 2.06417 R62 2.70474 -0.00084 0.00006 -0.00205 -0.00199 2.70275 R63 2.05596 0.00032 0.00008 0.00116 0.00124 2.05719 R64 1.83868 0.00018 -0.00003 0.00003 0.00000 1.83868 R65 1.83346 0.00008 -0.00004 -0.00020 -0.00024 1.83322 R66 1.83954 0.00005 -0.00002 -0.00012 -0.00014 1.83940 R67 2.50294 0.00003 -0.00002 -0.00154 -0.00156 2.50138 R68 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2.69022 -0.00021 0.00028 0.00926 0.00953 2.69975 D106 2.85275 0.00077 0.00057 0.00260 0.00318 2.85593 D107 -1.44273 -0.00046 0.00063 0.00654 0.00717 -1.43556 D108 0.67575 -0.00031 0.00041 0.00397 0.00438 0.68013 D109 0.75320 0.00072 0.00051 0.00428 0.00479 0.75800 D110 2.74092 -0.00051 0.00057 0.00822 0.00878 2.74970 D111 -1.42380 -0.00036 0.00036 0.00564 0.00599 -1.41780 D112 -1.33161 -0.00013 0.00006 0.00623 0.00627 -1.32534 D113 2.79904 0.00022 0.00009 0.00585 0.00596 2.80500 D114 0.74267 0.00013 -0.00005 0.00465 0.00460 0.74727 D115 2.33063 -0.00032 -0.00012 -0.02365 -0.02375 2.30688 D116 -1.89865 -0.00013 -0.00036 -0.01869 -0.01906 -1.91771 D117 0.22982 0.00007 -0.00014 -0.01533 -0.01548 0.21434 D118 -3.11111 -0.00111 0.00023 -0.00084 -0.00084 -3.11195 D119 -0.03405 -0.00005 0.00000 0.00602 0.00576 -0.02829 D120 -1.44817 0.00144 0.00083 0.03401 0.03535 -1.41283 D121 -0.99455 0.00001 0.00008 0.00030 0.00038 -0.99418 D122 1.11601 -0.00002 0.00009 0.00025 0.00034 1.11635 D123 -3.08260 -0.00001 0.00008 0.00009 0.00016 -3.08244 D124 -2.91594 0.00046 -0.00108 0.00531 0.00422 -2.91171 D125 1.31889 -0.00007 -0.00074 0.00016 -0.00058 1.31831 D126 -0.81745 -0.00016 -0.00099 -0.00341 -0.00440 -0.82185 D127 1.27687 0.00066 -0.00099 0.00595 0.00495 1.28183 D128 -0.77148 0.00013 -0.00065 0.00079 0.00015 -0.77134 D129 -2.90782 0.00004 -0.00091 -0.00278 -0.00367 -2.91150 D130 -0.87462 0.00024 -0.00089 0.00603 0.00514 -0.86949 D131 -2.92298 -0.00029 -0.00055 0.00087 0.00033 -2.92265 D132 1.22387 -0.00038 -0.00080 -0.00270 -0.00349 1.22037 D133 1.37566 0.00004 0.00033 -0.00989 -0.00957 1.36609 D134 -0.71196 -0.00027 0.00043 -0.00934 -0.00892 -0.72087 D135 -2.73897 -0.00115 0.00034 -0.01382 -0.01348 -2.75245 D136 2.76058 -0.00015 0.00105 -0.03795 -0.03691 2.72367 D137 -0.41887 -0.00037 0.00015 -0.04845 -0.04830 -0.46717 D138 -1.43341 -0.00047 0.00120 -0.03973 -0.03854 -1.47196 D139 1.67032 -0.00069 0.00030 -0.05023 -0.04993 1.62039 D140 0.64591 -0.00035 0.00126 -0.03836 -0.03709 0.60881 D141 -2.53354 -0.00057 0.00036 -0.04886 -0.04848 -2.58203 D142 1.70293 0.00007 0.00015 -0.00232 -0.00217 1.70076 D143 -0.34000 -0.00010 0.00018 -0.00462 -0.00444 -0.34444 D144 -2.37580 -0.00029 0.00029 -0.00466 -0.00437 -2.38017 D145 -0.32940 0.00033 0.00007 -0.00225 -0.00217 -0.33157 D146 -2.37233 0.00016 0.00010 -0.00455 -0.00444 -2.37677 D147 1.87506 -0.00004 0.00021 -0.00459 -0.00437 1.87069 D148 -2.41079 -0.00024 0.00031 -0.00525 -0.00493 -2.41573 D149 1.82946 -0.00041 0.00034 -0.00755 -0.00721 1.82225 D150 -0.20634 -0.00060 0.00045 -0.00759 -0.00714 -0.21347 D151 -0.75092 0.00000 -0.00003 0.00850 0.00848 -0.74244 D152 -2.85463 0.00014 -0.00007 0.00960 0.00954 -2.84509 D153 1.37154 0.00026 -0.00001 0.01202 0.01202 1.38356 D154 -0.76581 -0.00027 -0.00017 -0.01852 -0.01870 -0.78451 D155 1.40450 -0.00032 -0.00003 -0.02142 -0.02145 1.38304 D156 -2.90141 -0.00016 -0.00012 -0.02292 -0.02303 -2.92444 D157 0.81603 -0.00012 -0.00048 -0.00656 -0.00704 0.80899 D158 2.93333 -0.00018 -0.00032 -0.01038 -0.01070 2.92264 D159 -1.35713 -0.00024 -0.00044 -0.01422 -0.01465 -1.37179 D160 2.88871 -0.00001 -0.00054 -0.00531 -0.00585 2.88286 D161 -1.27717 -0.00006 -0.00038 -0.00912 -0.00950 -1.28668 D162 0.71554 -0.00012 -0.00050 -0.01296 -0.01346 0.70209 D163 -1.39584 -0.00004 -0.00069 -0.00565 -0.00634 -1.40217 D164 0.72147 -0.00010 -0.00053 -0.00947 -0.00999 0.71147 D165 2.71419 -0.00015 -0.00065 -0.01331 -0.01395 2.70024 D166 -0.58323 0.00025 0.00076 0.03331 0.03407 -0.54917 D167 1.62424 0.00039 0.00088 0.03297 0.03384 1.65808 D168 -2.65433 0.00022 0.00082 0.03346 0.03428 -2.62005 D169 -2.27264 0.00000 0.00113 0.00581 0.00695 -2.26569 D170 -0.25366 -0.00022 0.00074 0.00570 0.00644 -0.24722 D171 1.88346 -0.00006 0.00092 0.00606 0.00699 1.89045 D172 1.92177 0.00008 0.00098 0.00952 0.01049 1.93227 D173 -2.34243 -0.00014 0.00058 0.00940 0.00999 -2.33244 D174 -0.20531 0.00001 0.00077 0.00976 0.01053 -0.19478 D175 -0.11276 0.00021 0.00104 0.01070 0.01175 -0.10102 D176 1.90621 -0.00002 0.00065 0.01059 0.01124 1.91746 D177 -2.23985 0.00014 0.00083 0.01095 0.01179 -2.22806 D178 1.61139 0.00008 0.00028 0.01169 0.01198 1.62337 D179 -0.59598 0.00019 0.00025 0.00791 0.00816 -0.58781 D180 -2.67019 0.00017 0.00024 0.00872 0.00896 -2.66123 D181 0.22182 -0.00105 -0.00030 -0.03066 -0.03097 0.19085 D182 -2.88257 -0.00078 0.00059 -0.02023 -0.01962 -2.90219 D183 -1.60250 0.00031 -0.00136 -0.01960 -0.02096 -1.62346 D184 0.52916 0.00015 -0.00140 -0.02120 -0.02261 0.50655 D185 2.61522 0.00025 -0.00147 -0.02101 -0.02248 2.59274 Item Value Threshold Converged? Maximum Force 0.005226 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.511075 0.001800 NO RMS Displacement 0.080820 0.001200 NO Predicted change in Energy=-7.997733D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:24:47 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.283124 0.521756 1.544625 2 6 0 -3.073719 -1.047056 0.164613 3 6 0 -4.236120 -0.949642 -0.817431 4 6 0 -5.560182 -0.911880 -0.023066 5 6 0 -5.473989 0.107732 1.081928 6 1 0 -4.251185 -1.864882 -1.428834 7 1 0 -6.337171 -0.609785 -0.732033 8 1 0 -6.387973 0.545948 1.465018 9 1 0 -3.108052 -1.994787 0.708953 10 8 0 -3.084523 0.034093 1.104018 11 8 0 -1.792937 -0.835829 -0.403465 12 8 0 -4.183329 0.218765 -1.599247 13 1 0 -3.261559 0.481074 -1.780351 14 8 0 -5.925922 -2.209901 0.445061 15 1 0 -5.607060 -2.310421 1.354728 16 6 0 -4.018841 1.709246 2.430484 17 8 0 -4.904827 2.096770 3.345077 18 8 0 -3.005137 2.366303 2.257842 19 6 0 -5.879335 1.225141 3.953565 20 1 0 -5.849465 1.441516 5.022536 21 1 0 -6.868213 1.470542 3.557324 22 1 0 -5.648818 0.174246 3.774035 23 6 0 -0.193482 -0.707116 -2.119163 24 6 0 1.014993 -1.270385 -0.083551 25 6 0 0.814100 -2.699502 -0.614384 26 6 0 -0.649606 -2.911218 -1.104567 27 6 0 -1.310222 -1.576753 -1.525485 28 1 0 0.374044 -1.284648 -2.854574 29 1 0 0.991272 -3.385599 0.227915 30 1 0 -0.574262 -3.547679 -1.996805 31 1 0 -2.109433 -1.753995 -2.253772 32 1 0 0.390640 -1.126716 0.805997 33 8 0 0.673079 -0.282189 -1.050973 34 8 0 2.343711 -1.061392 0.354799 35 8 0 1.677140 -2.971769 -1.698726 36 1 0 2.596877 -3.010314 -1.350979 37 8 0 -1.481806 -3.496185 -0.117915 38 1 0 -1.273699 -4.441673 -0.058817 39 6 0 -0.638140 0.614640 -2.751915 40 8 0 0.238764 1.003581 -3.669351 41 8 0 -1.618786 1.265747 -2.427006 42 6 0 -0.026507 2.264900 -4.333667 43 1 0 -1.010043 2.238244 -4.806161 44 1 0 0.012571 3.083147 -3.610913 45 1 0 0.761985 2.366151 -5.077148 46 6 0 3.913045 0.691891 0.595478 47 6 0 6.039753 -0.325170 0.715573 48 6 0 5.809325 -0.741569 -0.776538 49 6 0 4.360078 -1.215304 -1.025926 50 6 0 3.259466 -0.273108 -0.402957 51 1 0 4.451926 1.482359 0.050552 52 1 0 6.453967 -1.593332 -1.011704 53 1 0 4.228770 -1.264908 -2.109184 54 1 0 2.733570 0.277284 -1.181157 55 1 0 6.495742 -1.139682 1.287274 56 8 0 4.825063 -0.059887 1.390926 57 8 0 6.819239 0.852580 0.797662 58 1 0 7.566453 0.769484 0.180032 59 8 0 6.183923 0.284346 -1.687992 60 1 0 6.033025 1.148329 -1.273446 61 8 0 4.213556 -2.557522 -0.554171 62 1 0 3.888744 -2.499526 0.361566 63 6 0 2.882564 1.429720 1.468325 64 8 0 3.225984 1.914322 2.651258 65 8 0 1.748570 1.621565 1.056918 66 6 0 4.583685 2.020624 3.153948 67 1 0 4.829599 1.131045 3.732957 68 1 0 5.305260 2.148120 2.347462 69 1 0 4.566065 2.902308 3.794997 70 19 0 -0.840000 1.704331 0.658870 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1403341 0.0528547 0.0469796 Leave Link 202 at Thu Oct 23 00:24:47 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 5850.9432054594 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 23 00:24:47 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= 9.27D-04 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= 652 652 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:24:49 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 Thu Oct 23 00:24:49 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_input0081-185347/Gau-62841.chk" B after Tr= 0.005383 0.013176 0.002583 Rot= 1.000000 -0.000136 -0.000799 0.000199 Ang= -0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -2771.80968585526 Leave Link 401 at Thu Oct 23 00:25:00 2014, MaxMem= 1048576000 cpu: 90.3 (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= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.95488538499 DIIS: error= 2.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.95488538499 IErMin= 1 ErrMin= 2.24D-03 ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-02 BMatP= 1.48D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.914 Goal= None Shift= 0.000 GapD= 0.914 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.07D-04 MaxDP=1.34D-02 OVMax= 2.17D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.07D-04 CP: 1.00D+00 E= -2771.98251061441 Delta-E= -0.027625229426 Rises=F Damp=F DIIS: error= 2.52D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.98251061441 IErMin= 2 ErrMin= 2.52D-04 ErrMax= 2.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-04 BMatP= 1.48D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03 Coeff-Com: -0.546D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.544D-01 0.105D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.80D-05 MaxDP=3.53D-03 DE=-2.76D-02 OVMax= 7.99D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.45D-05 CP: 1.00D+00 1.07D+00 E= -2771.98237683458 Delta-E= 0.000133779837 Rises=F Damp=F DIIS: error= 4.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.98251061441 IErMin= 2 ErrMin= 2.52D-04 ErrMax= 4.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-04 BMatP= 3.31D-04 IDIUse=3 WtCom= 3.15D-01 WtEn= 6.85D-01 Coeff-Com: -0.504D-01 0.668D+00 0.382D+00 Coeff-En: 0.000D+00 0.583D+00 0.417D+00 Coeff: -0.159D-01 0.610D+00 0.406D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.32D-05 MaxDP=3.20D-03 DE= 1.34D-04 OVMax= 5.68D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.82D-05 CP: 1.00D+00 1.09D+00 3.98D-01 E= -2771.98291499637 Delta-E= -0.000538161798 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.98291499637 IErMin= 4 ErrMin= 1.38D-04 ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-05 BMatP= 3.31D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: -0.187D-01 0.205D+00 0.241D+00 0.573D+00 Coeff-En: 0.000D+00 0.000D+00 0.406D-01 0.959D+00 Coeff: -0.186D-01 0.205D+00 0.241D+00 0.573D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=9.79D-04 DE=-5.38D-04 OVMax= 1.53D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.30D-06 CP: 1.00D+00 1.09D+00 4.85D-01 6.92D-01 E= -2771.98295080752 Delta-E= -0.000035811148 Rises=F Damp=F DIIS: error= 6.93D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.98295080752 IErMin= 5 ErrMin= 6.93D-05 ErrMax= 6.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-06 BMatP= 5.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-02 0.485D-01 0.111D+00 0.388D+00 0.458D+00 Coeff: -0.567D-02 0.485D-01 0.111D+00 0.388D+00 0.458D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=3.34D-04 DE=-3.58D-05 OVMax= 4.78D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.20D-06 CP: 1.00D+00 1.09D+00 4.94D-01 7.68D-01 6.08D-01 E= -2771.98295696105 Delta-E= -0.000006153530 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.98295696105 IErMin= 6 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-07 BMatP= 8.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-03-0.366D-02 0.202D-01 0.101D+00 0.195D+00 0.688D+00 Coeff: -0.273D-03-0.366D-02 0.202D-01 0.101D+00 0.195D+00 0.688D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=8.98D-07 MaxDP=6.54D-05 DE=-6.15D-06 OVMax= 1.30D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.37D-07 CP: 1.00D+00 1.09D+00 4.97D-01 7.83D-01 6.41D-01 CP: 7.85D-01 E= -2771.98295713061 Delta-E= -0.000000169561 Rises=F Damp=F DIIS: error= 5.71D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.98295713061 IErMin= 7 ErrMin= 5.71D-06 ErrMax= 5.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-08 BMatP= 2.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-03-0.656D-02 0.135D-02 0.218D-01 0.682D-01 0.383D+00 Coeff-Com: 0.532D+00 Coeff: 0.338D-03-0.656D-02 0.135D-02 0.218D-01 0.682D-01 0.383D+00 Coeff: 0.532D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=3.76D-07 MaxDP=2.93D-05 DE=-1.70D-07 OVMax= 6.30D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.70D-07 CP: 1.00D+00 1.09D+00 4.98D-01 7.85D-01 6.51D-01 CP: 8.21D-01 6.40D-01 E= -2771.98295716423 Delta-E= -0.000000033620 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.98295716423 IErMin= 8 ErrMin= 1.84D-06 ErrMax= 1.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-09 BMatP= 4.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-03-0.361D-02-0.194D-02-0.339D-03 0.151D-01 0.140D+00 Coeff-Com: 0.327D+00 0.524D+00 Coeff: 0.247D-03-0.361D-02-0.194D-02-0.339D-03 0.151D-01 0.140D+00 Coeff: 0.327D+00 0.524D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=1.56D-05 DE=-3.36D-08 OVMax= 2.60D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.94D-08 CP: 1.00D+00 1.09D+00 4.98D-01 7.86D-01 6.53D-01 CP: 8.39D-01 7.33D-01 6.88D-01 E= -2771.98295716979 Delta-E= -0.000000005559 Rises=F Damp=F DIIS: error= 5.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.98295716979 IErMin= 9 ErrMin= 5.33D-07 ErrMax= 5.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-10 BMatP= 7.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.847D-04-0.103D-02-0.121D-02-0.312D-02-0.126D-02 0.234D-01 Coeff-Com: 0.107D+00 0.292D+00 0.585D+00 Coeff: 0.847D-04-0.103D-02-0.121D-02-0.312D-02-0.126D-02 0.234D-01 Coeff: 0.107D+00 0.292D+00 0.585D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=4.92D-08 MaxDP=5.34D-06 DE=-5.56D-09 OVMax= 6.78D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.87D-08 CP: 1.00D+00 1.09D+00 4.98D-01 7.86D-01 6.54D-01 CP: 8.44D-01 7.43D-01 7.43D-01 7.73D-01 E= -2771.98295717065 Delta-E= -0.000000000859 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.98295717065 IErMin=10 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 7.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.983D-05-0.968D-05-0.384D-03-0.171D-02-0.306D-02-0.771D-02 Coeff-Com: 0.104D-01 0.840D-01 0.337D+00 0.582D+00 Coeff: 0.983D-05-0.968D-05-0.384D-03-0.171D-02-0.306D-02-0.771D-02 Coeff: 0.104D-01 0.840D-01 0.337D+00 0.582D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=2.07D-06 DE=-8.59D-10 OVMax= 3.05D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.09D+00 4.98D-01 7.86D-01 6.54D-01 CP: 8.44D-01 7.49D-01 7.69D-01 8.47D-01 6.82D-01 E= -2771.98295717080 Delta-E= -0.000000000153 Rises=F Damp=F DIIS: error= 8.72D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.98295717080 IErMin=11 ErrMin= 8.72D-08 ErrMax= 8.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-05 0.114D-03-0.930D-04-0.667D-03-0.173D-02-0.752D-02 Coeff-Com: -0.621D-02 0.171D-01 0.135D+00 0.340D+00 0.523D+00 Coeff: -0.371D-05 0.114D-03-0.930D-04-0.667D-03-0.173D-02-0.752D-02 Coeff: -0.621D-02 0.171D-01 0.135D+00 0.340D+00 0.523D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=6.60D-09 MaxDP=5.01D-07 DE=-1.53D-10 OVMax= 1.10D-06 SCF Done: E(RB3LYP) = -2771.98295717 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0072 KE= 2.752220664009D+03 PE=-1.818222515124D+04 EE= 6.807078324600D+03 Leave Link 502 at Thu Oct 23 00:27:55 2014, MaxMem= 1048576000 cpu: 1397.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 00:27:56 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 00:27:56 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 00:28:45 2014, MaxMem= 1048576000 cpu: 393.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.79836865D-01 7.13461884D-02 6.89414067D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401556 0.000246762 -0.000287424 2 6 -0.000214187 0.000391439 -0.000207573 3 6 -0.000096737 -0.000641005 -0.000159321 4 6 0.000098853 -0.000008938 -0.000506572 5 6 0.000281060 -0.000157392 -0.000128123 6 1 0.000051173 0.000147803 -0.000182341 7 1 0.000087982 0.000062566 -0.000185499 8 1 0.000301287 -0.000360475 -0.000635365 9 1 0.000359176 -0.000265076 0.000184600 10 8 0.000906900 -0.001072148 0.000692398 11 8 -0.000009315 0.000032818 -0.000394496 12 8 -0.001250019 0.001982955 0.000652842 13 1 0.000409873 -0.000536494 -0.000479405 14 8 -0.000132257 0.000358500 0.000070153 15 1 0.000257676 -0.000335483 0.000070613 16 6 0.001139760 0.000500540 -0.001334381 17 8 0.000720726 -0.000522764 0.001781473 18 8 -0.000031093 -0.000209626 -0.000429252 19 6 -0.001065286 0.001233123 -0.000646466 20 1 -0.000076933 0.000189784 -0.000162940 21 1 -0.000109568 -0.000587959 0.000673499 22 1 0.000182364 -0.000069501 0.000370856 23 6 0.000254429 0.000183475 0.001522760 24 6 -0.000289596 0.000366258 -0.001380130 25 6 -0.000654087 -0.000189658 -0.000057555 26 6 0.000457788 0.000073728 -0.000113533 27 6 0.000410257 -0.000304140 -0.000175456 28 1 0.000040002 -0.000166754 -0.000230322 29 1 -0.000167398 -0.000007669 0.000115732 30 1 -0.000074844 0.000353912 -0.000174978 31 1 0.000142365 -0.000198872 0.000297536 32 1 0.000046001 -0.000213988 -0.000039967 33 8 -0.001592115 -0.000569700 0.000046258 34 8 0.000398901 -0.001047043 0.001528667 35 8 -0.000449931 0.000283299 0.000195999 36 1 0.000488419 0.000026761 -0.001044877 37 8 -0.000621555 0.000185678 0.000168209 38 1 0.000112730 0.000035124 0.000040154 39 6 0.001393734 0.000133859 -0.001269740 40 8 -0.001139753 -0.000955118 -0.001114440 41 8 -0.000133230 -0.000266620 0.001637373 42 6 0.000045835 0.000216256 0.000055424 43 1 -0.000022011 -0.000065519 0.000015035 44 1 0.000008515 -0.000044911 0.000007764 45 1 0.000024154 -0.000044635 0.000011804 46 6 0.000773206 -0.000461008 -0.000216835 47 6 -0.000457282 -0.000185122 0.000123462 48 6 0.000597756 -0.000036585 0.000148981 49 6 -0.000242914 0.000238692 -0.000597015 50 6 0.000741209 0.000491022 -0.000925276 51 1 -0.000187657 0.000367377 -0.000182931 52 1 -0.000082572 -0.000139532 0.000446569 53 1 -0.000126411 0.000357387 -0.000058387 54 1 0.000478236 -0.000471292 0.000304947 55 1 -0.000028696 0.000006398 -0.000086666 56 8 0.000274896 -0.000642759 -0.000963923 57 8 0.000008377 0.000178402 -0.000588109 58 1 0.000470751 -0.000071601 0.000343922 59 8 -0.001323698 0.000287321 -0.000391128 60 1 0.000402716 0.000345311 0.000500831 61 8 -0.000848704 0.000317814 0.000914992 62 1 0.000091091 -0.000009534 0.000563351 63 6 0.001814138 -0.000441383 0.000871957 64 8 -0.000621100 0.000434190 -0.000282835 65 8 0.001154118 -0.000305925 -0.000175145 66 6 0.000819954 0.001199884 -0.000277312 67 1 -0.000253962 -0.000276486 -0.000025177 68 1 -0.000225921 0.000549386 0.001192498 69 1 -0.000088823 -0.000065588 0.000429517 70 19 -0.003227200 0.000170479 0.000130717 ------------------------------------------------------------------- Cartesian Forces: Max 0.003227200 RMS 0.000619108 Leave Link 716 at Thu Oct 23 00:28:45 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007345627 RMS 0.001255754 Search for a local minimum. Step number 36 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12558D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 35 36 DE= -7.20D-04 DEPred=-8.00D-04 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 3.6116D+00 9.7948D-01 Trust test= 9.00D-01 RLast= 3.26D-01 DXMaxT set to 2.15D+00 ITU= 1 1 0 0 1 1 1 1 0 1 1 1 0 0 -1 1 0 1 0 0 ITU= -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00099 0.00311 0.00390 0.00425 0.00485 Eigenvalues --- 0.00506 0.00586 0.00769 0.00945 0.01098 Eigenvalues --- 0.01271 0.01343 0.01478 0.01496 0.01532 Eigenvalues --- 0.01556 0.01580 0.01624 0.01656 0.01670 Eigenvalues --- 0.01700 0.01744 0.01814 0.01853 0.02108 Eigenvalues --- 0.02234 0.02376 0.02509 0.02599 0.02846 Eigenvalues --- 0.03022 0.03270 0.03394 0.03642 0.03705 Eigenvalues --- 0.04069 0.04219 0.04382 0.04412 0.04619 Eigenvalues --- 0.04701 0.04726 0.04750 0.04875 0.04919 Eigenvalues --- 0.04959 0.05077 0.05135 0.05292 0.05582 Eigenvalues --- 0.05647 0.05848 0.05989 0.06134 0.06191 Eigenvalues --- 0.06387 0.06474 0.06649 0.06783 0.06898 Eigenvalues --- 0.06919 0.07031 0.07294 0.07487 0.07545 Eigenvalues --- 0.07731 0.07812 0.08568 0.08822 0.09227 Eigenvalues --- 0.09744 0.09820 0.10207 0.10291 0.10369 Eigenvalues --- 0.10713 0.10807 0.10809 0.10910 0.11054 Eigenvalues --- 0.11598 0.11861 0.12380 0.13224 0.14112 Eigenvalues --- 0.15045 0.15343 0.15691 0.15763 0.15859 Eigenvalues --- 0.15896 0.15944 0.15962 0.15982 0.15998 Eigenvalues --- 0.15999 0.16001 0.16004 0.16023 0.16057 Eigenvalues --- 0.16065 0.16111 0.16575 0.16652 0.17342 Eigenvalues --- 0.17615 0.18182 0.18478 0.18705 0.19344 Eigenvalues --- 0.19948 0.20556 0.20862 0.21024 0.21262 Eigenvalues --- 0.21741 0.22601 0.23453 0.23874 0.24170 Eigenvalues --- 0.24424 0.24645 0.24973 0.25090 0.25121 Eigenvalues --- 0.25517 0.25802 0.26213 0.26409 0.26503 Eigenvalues --- 0.26869 0.27108 0.27268 0.27900 0.28394 Eigenvalues --- 0.29116 0.30116 0.30578 0.31063 0.31155 Eigenvalues --- 0.31386 0.31490 0.31538 0.31697 0.31730 Eigenvalues --- 0.31776 0.31813 0.31937 0.31979 0.32039 Eigenvalues --- 0.32086 0.33076 0.33656 0.33989 0.34003 Eigenvalues --- 0.34033 0.34093 0.34188 0.34217 0.34312 Eigenvalues --- 0.34332 0.34389 0.34407 0.34892 0.38688 Eigenvalues --- 0.39105 0.40319 0.40913 0.41597 0.41914 Eigenvalues --- 0.42349 0.42541 0.42931 0.43627 0.43649 Eigenvalues --- 0.44162 0.44355 0.44608 0.44916 0.45258 Eigenvalues --- 0.45317 0.45487 0.46721 0.47277 0.49926 Eigenvalues --- 0.50974 0.52797 0.53621 0.55516 0.56648 Eigenvalues --- 0.57137 0.57424 0.57577 0.57673 0.57897 Eigenvalues --- 0.58107 0.59031 0.75493 0.81065 0.95772 Eigenvalues --- 0.96961 0.98323 2.41747 2.98562 RFO step: Lambda=-1.55098237D-03 EMin= 9.94922648D-04 Quartic linear search produced a step of -0.01881. Iteration 1 RMS(Cart)= 0.10813241 RMS(Int)= 0.00209639 Iteration 2 RMS(Cart)= 0.00435561 RMS(Int)= 0.00013174 Iteration 3 RMS(Cart)= 0.00001412 RMS(Int)= 0.00013130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013130 ITry= 1 IFail=0 DXMaxC= 4.92D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53791 0.00043 0.00000 0.00036 0.00039 2.53830 R2 2.58319 -0.00105 -0.00001 0.00188 0.00187 2.58506 R3 2.84385 0.00071 0.00005 -0.00014 -0.00009 2.84375 R4 2.88149 0.00050 -0.00001 0.00346 0.00340 2.88489 R5 2.06636 0.00031 0.00000 0.00052 0.00053 2.06689 R6 2.70665 -0.00130 0.00001 -0.00334 -0.00337 2.70328 R7 2.67764 -0.00170 0.00000 0.00033 0.00033 2.67797 R8 2.91874 -0.00052 -0.00002 -0.00282 -0.00283 2.91591 R9 2.08016 -0.00002 0.00000 0.00015 0.00015 2.08031 R10 2.65854 0.00108 0.00001 0.00064 0.00065 2.65919 R11 2.84594 0.00064 -0.00001 -0.00004 -0.00001 2.84592 R12 2.06803 0.00008 -0.00001 0.00052 0.00051 2.06854 R13 2.69759 -0.00002 0.00003 -0.00110 -0.00107 2.69652 R14 2.04768 -0.00062 -0.00003 0.00008 0.00005 2.04773 R15 2.69967 -0.00126 0.00000 -0.00175 -0.00174 2.69793 R16 1.84310 0.00033 -0.00001 0.00000 -0.00001 1.84309 R17 1.83145 0.00018 0.00000 0.00027 0.00027 1.83172 R18 2.51527 0.00169 0.00004 0.00144 0.00148 2.51676 R19 2.30603 -0.00008 0.00002 -0.00131 -0.00130 2.30473 R20 2.72518 0.00035 0.00003 0.00112 0.00115 2.72632 R21 2.06180 -0.00013 0.00000 -0.00039 -0.00039 2.06141 R22 2.06587 -0.00027 -0.00004 0.00068 0.00063 2.06650 R23 2.06123 0.00004 0.00002 -0.00026 -0.00024 2.06099 R24 2.90049 -0.00237 -0.00006 0.00119 0.00113 2.90162 R25 2.06703 0.00026 0.00002 -0.00073 -0.00071 2.06633 R26 2.72050 0.00102 0.00000 -0.00115 -0.00115 2.71935 R27 2.89390 0.00037 -0.00005 0.00039 0.00034 2.89424 R28 2.90583 0.00098 0.00000 0.00099 0.00099 2.90682 R29 2.07160 -0.00009 0.00000 -0.00039 -0.00040 2.07121 R30 2.69201 0.00108 -0.00001 -0.00004 -0.00005 2.69196 R31 2.67336 0.00423 0.00008 0.00145 0.00153 2.67489 R32 2.94430 -0.00028 0.00000 0.00059 0.00059 2.94489 R33 2.08006 0.00007 0.00000 0.00013 0.00013 2.08019 R34 2.66898 0.00061 0.00000 0.00049 0.00049 2.66947 R35 2.92412 -0.00155 -0.00006 0.00099 0.00093 2.92505 R36 2.07599 -0.00007 -0.00001 0.00004 0.00004 2.07603 R37 2.67797 0.00035 0.00002 -0.00043 -0.00042 2.67755 R38 2.07057 -0.00027 -0.00001 0.00031 0.00030 2.07087 R39 2.69523 0.00229 0.00001 0.00333 0.00334 2.69856 R40 1.85956 0.00009 0.00001 -0.00026 -0.00025 1.85931 R41 1.83289 -0.00001 0.00000 0.00012 0.00012 1.83301 R42 2.50837 -0.00026 0.00003 -0.00177 -0.00175 2.50663 R43 2.30761 0.00040 -0.00002 0.00155 0.00153 2.30914 R44 6.77715 0.00036 0.00016 -0.02095 -0.02079 6.75636 R45 2.74017 0.00000 -0.00003 0.00126 0.00124 2.74141 R46 2.06258 0.00001 0.00000 -0.00010 -0.00009 2.06248 R47 2.06442 -0.00003 0.00000 -0.00024 -0.00023 2.06418 R48 2.05688 0.00001 0.00000 -0.00011 -0.00011 2.05678 R49 2.90014 0.00255 0.00006 0.00168 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-0.00298 0.00000 0.01244 0.01244 2.54078 D88 1.85567 -0.00001 0.00021 0.00439 0.00459 1.86026 D89 -2.36394 -0.00137 0.00007 0.00589 0.00595 -2.35798 D90 -0.32352 0.00000 0.00010 0.00674 0.00685 -0.31667 D91 0.44316 0.00117 0.00036 -0.00040 -0.00004 0.44313 D92 2.48702 0.00049 0.00026 -0.00183 -0.00157 2.48545 D93 -1.66506 0.00085 0.00032 -0.00004 0.00028 -1.66478 D94 2.48588 0.00061 0.00036 0.00093 0.00129 2.48717 D95 -1.75345 -0.00008 0.00025 -0.00050 -0.00025 -1.75370 D96 0.37766 0.00028 0.00031 0.00129 0.00161 0.37926 D97 -1.68990 0.00069 0.00044 0.00072 0.00116 -1.68874 D98 0.35396 0.00001 0.00033 -0.00071 -0.00038 0.35358 D99 2.48506 0.00037 0.00039 0.00108 0.00148 2.48654 D100 1.20172 -0.00038 -0.00017 0.00326 0.00310 1.20481 D101 -2.95286 0.00017 -0.00026 0.00116 0.00090 -2.95197 D102 -0.88706 -0.00023 -0.00023 0.00095 0.00072 -0.88634 D103 -1.40763 0.00168 -0.00016 0.00121 0.00106 -1.40658 D104 0.58407 -0.00091 -0.00023 0.00450 0.00426 0.58833 D105 2.69975 -0.00028 -0.00018 0.00186 0.00168 2.70143 D106 2.85593 0.00179 -0.00006 0.00078 0.00072 2.85665 D107 -1.43556 -0.00080 -0.00013 0.00407 0.00393 -1.43163 D108 0.68013 -0.00017 -0.00008 0.00143 0.00135 0.68147 D109 0.75800 0.00180 -0.00009 0.00072 0.00063 0.75862 D110 2.74970 -0.00080 -0.00017 0.00400 0.00383 2.75353 D111 -1.41780 -0.00017 -0.00011 0.00136 0.00125 -1.41655 D112 -1.32534 -0.00016 -0.00012 0.00971 0.00959 -1.31574 D113 2.80500 -0.00003 -0.00011 0.01033 0.01022 2.81522 D114 0.74727 0.00039 -0.00009 0.01190 0.01181 0.75908 D115 2.30688 0.00288 0.00045 0.00250 0.00296 2.30984 D116 -1.91771 0.00209 0.00036 0.00426 0.00461 -1.91310 D117 0.21434 0.00089 0.00029 0.00122 0.00152 0.21586 D118 -3.11195 -0.00156 0.00002 0.00912 0.00860 -3.10335 D119 -0.02829 -0.00081 -0.00011 0.00034 -0.00049 -0.02878 D120 -1.41283 0.00265 -0.00066 0.05605 0.05664 -1.35619 D121 -0.99418 0.00000 -0.00001 0.00085 0.00085 -0.99333 D122 1.11635 0.00000 -0.00001 0.00102 0.00101 1.11736 D123 -3.08244 0.00000 0.00000 0.00074 0.00073 -3.08171 D124 -2.91171 -0.00081 -0.00008 0.00053 0.00044 -2.91127 D125 1.31831 0.00052 0.00001 0.00092 0.00092 1.31923 D126 -0.82185 0.00072 0.00008 -0.00030 -0.00022 -0.82208 D127 1.28183 -0.00097 -0.00009 -0.00269 -0.00278 1.27905 D128 -0.77134 0.00037 0.00000 -0.00231 -0.00231 -0.77364 D129 -2.91150 0.00056 0.00007 -0.00353 -0.00345 -2.91495 D130 -0.86949 -0.00113 -0.00010 0.00044 0.00035 -0.86914 D131 -2.92265 0.00020 -0.00001 0.00083 0.00083 -2.92183 D132 1.22037 0.00040 0.00007 -0.00039 -0.00032 1.22006 D133 1.36609 0.00002 0.00018 -0.01078 -0.01062 1.35547 D134 -0.72087 0.00008 0.00017 -0.01127 -0.01111 -0.73199 D135 -2.75245 0.00017 0.00025 -0.01685 -0.01661 -2.76906 D136 2.72367 0.00021 0.00069 -0.00125 -0.00055 2.72312 D137 -0.46717 0.00037 0.00091 0.00379 0.00470 -0.46247 D138 -1.47196 -0.00005 0.00073 -0.00482 -0.00410 -1.47605 D139 1.62039 0.00012 0.00094 0.00022 0.00115 1.62154 D140 0.60881 0.00011 0.00070 -0.00060 0.00009 0.60891 D141 -2.58203 0.00028 0.00091 0.00443 0.00534 -2.57668 D142 1.70076 0.00002 0.00004 -0.01591 -0.01587 1.68489 D143 -0.34444 0.00004 0.00008 -0.01797 -0.01789 -0.36234 D144 -2.38017 -0.00040 0.00008 -0.02640 -0.02632 -2.40650 D145 -0.33157 0.00022 0.00004 -0.01593 -0.01590 -0.34746 D146 -2.37677 0.00024 0.00008 -0.01799 -0.01791 -2.39469 D147 1.87069 -0.00020 0.00008 -0.02642 -0.02635 1.84434 D148 -2.41573 -0.00003 0.00009 -0.01983 -0.01974 -2.43546 D149 1.82225 0.00000 0.00014 -0.02189 -0.02175 1.80050 D150 -0.21347 -0.00044 0.00013 -0.03032 -0.03019 -0.24366 D151 -0.74244 -0.00006 -0.00016 0.01941 0.01924 -0.72321 D152 -2.84509 0.00003 -0.00018 0.01927 0.01909 -2.82600 D153 1.38356 -0.00004 -0.00023 0.02159 0.02136 1.40492 D154 -0.78451 -0.00048 0.00035 -0.03713 -0.03679 -0.82130 D155 1.38304 -0.00036 0.00040 -0.03952 -0.03912 1.34393 D156 -2.92444 -0.00012 0.00043 -0.04012 -0.03966 -2.96410 D157 0.80899 0.00000 0.00013 0.00428 0.00440 0.81338 D158 2.92264 -0.00003 0.00020 0.00093 0.00113 2.92376 D159 -1.37179 0.00078 0.00028 0.00664 0.00691 -1.36488 D160 2.88286 -0.00021 0.00011 0.00550 0.00560 2.88846 D161 -1.28668 -0.00024 0.00018 0.00215 0.00233 -1.28435 D162 0.70209 0.00057 0.00025 0.00786 0.00811 0.71020 D163 -1.40217 0.00014 0.00012 0.01196 0.01207 -1.39011 D164 0.71147 0.00011 0.00019 0.00861 0.00880 0.72027 D165 2.70024 0.00092 0.00026 0.01432 0.01458 2.71482 D166 -0.54917 0.00025 -0.00064 0.05846 0.05782 -0.49134 D167 1.65808 0.00037 -0.00064 0.05272 0.05209 1.71017 D168 -2.62005 0.00034 -0.00065 0.05494 0.05428 -2.56577 D169 -2.26569 -0.00135 -0.00013 0.00134 0.00121 -2.26448 D170 -0.24722 0.00027 -0.00012 0.00435 0.00423 -0.24299 D171 1.89045 0.00018 -0.00013 0.00596 0.00583 1.89628 D172 1.93227 -0.00127 -0.00020 0.00417 0.00397 1.93624 D173 -2.33244 0.00035 -0.00019 0.00719 0.00699 -2.32545 D174 -0.19478 0.00026 -0.00020 0.00880 0.00859 -0.18619 D175 -0.10102 -0.00119 -0.00022 0.00126 0.00104 -0.09998 D176 1.91746 0.00043 -0.00021 0.00427 0.00406 1.92151 D177 -2.22806 0.00034 -0.00022 0.00588 0.00566 -2.22241 D178 1.62337 0.00007 -0.00023 0.00837 0.00814 1.63151 D179 -0.58781 -0.00062 -0.00015 0.01077 0.01062 -0.57719 D180 -2.66123 0.00007 -0.00017 0.01118 0.01101 -2.65022 D181 0.19085 0.00108 0.00058 0.00521 0.00580 0.19665 D182 -2.90219 0.00096 0.00037 0.00033 0.00070 -2.90149 D183 -1.62346 0.00033 0.00039 -0.00157 -0.00117 -1.62464 D184 0.50655 0.00085 0.00043 -0.00299 -0.00258 0.50397 D185 2.59274 0.00096 0.00042 0.00055 0.00098 2.59372 Item Value Threshold Converged? Maximum Force 0.007346 0.000450 NO RMS Force 0.001256 0.000300 NO Maximum Displacement 0.492071 0.001800 NO RMS Displacement 0.107867 0.001200 NO Predicted change in Energy=-9.371516D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:28:46 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.248002 0.507439 1.594125 2 6 0 -3.089424 -0.998968 0.112786 3 6 0 -4.250418 -0.801287 -0.858593 4 6 0 -5.569992 -0.786256 -0.058937 5 6 0 -5.450835 0.137800 1.124258 6 1 0 -4.295759 -1.662203 -1.543169 7 1 0 -6.339557 -0.402811 -0.736385 8 1 0 -6.354458 0.550254 1.557337 9 1 0 -3.155904 -1.969658 0.612418 10 8 0 -3.062931 0.040311 1.095422 11 8 0 -1.803517 -0.806861 -0.450918 12 8 0 -4.163969 0.430088 -1.534170 13 1 0 -3.242790 0.613526 -1.796915 14 8 0 -5.973440 -2.106309 0.302783 15 1 0 -5.651782 -2.292100 1.198088 16 6 0 -3.954180 1.626612 2.556255 17 8 0 -4.802857 1.936906 3.534611 18 8 0 -2.953547 2.304145 2.391524 19 6 0 -5.759764 1.015323 4.097127 20 1 0 -5.734141 1.181123 5.175001 21 1 0 -6.754954 1.255840 3.712954 22 1 0 -5.503028 -0.019736 3.868624 23 6 0 -0.190623 -0.729716 -2.161336 24 6 0 0.997349 -1.244919 -0.100799 25 6 0 0.796735 -2.685874 -0.600325 26 6 0 -0.664676 -2.903594 -1.095695 27 6 0 -1.317208 -1.575913 -1.551073 28 1 0 0.374467 -1.329725 -2.879877 29 1 0 0.966501 -3.354284 0.257661 30 1 0 -0.586952 -3.558959 -1.973960 31 1 0 -2.112737 -1.770180 -2.279289 32 1 0 0.358479 -1.074916 0.773407 33 8 0 0.673366 -0.283356 -1.100648 34 8 0 2.320123 -1.031757 0.355760 35 8 0 1.664897 -2.984439 -1.673940 36 1 0 2.584025 -3.020486 -1.324692 37 8 0 -1.505418 -3.462804 -0.101694 38 1 0 -1.294191 -4.405475 -0.014357 39 6 0 -0.616758 0.583077 -2.825171 40 8 0 0.214029 0.884449 -3.814330 41 8 0 -1.536726 1.301288 -2.463255 42 6 0 -0.026975 2.131568 -4.515128 43 1 0 -1.040847 2.142202 -4.919044 44 1 0 0.107330 2.973875 -3.832752 45 1 0 0.712819 2.156371 -5.313064 46 6 0 3.902016 0.717594 0.591417 47 6 0 6.014192 -0.325866 0.774930 48 6 0 5.805601 -0.759395 -0.715362 49 6 0 4.357138 -1.224839 -0.985414 50 6 0 3.256587 -0.262218 -0.399275 51 1 0 4.454699 1.492007 0.038142 52 1 0 6.448708 -1.618260 -0.929161 53 1 0 4.245847 -1.287914 -2.070237 54 1 0 2.747249 0.275926 -1.196037 55 1 0 6.438632 -1.141941 1.368033 56 8 0 4.793451 -0.021971 1.421049 57 8 0 6.824376 0.832886 0.856460 58 1 0 7.600719 0.707861 0.283198 59 8 0 6.192263 0.258719 -1.630466 60 1 0 6.081879 1.123124 -1.203541 61 8 0 4.185526 -2.555532 -0.493015 62 1 0 3.835055 -2.472834 0.411638 63 6 0 2.856165 1.475720 1.429237 64 8 0 3.171478 1.983014 2.610082 65 8 0 1.731321 1.657044 0.989658 66 6 0 4.513476 2.106808 3.147894 67 1 0 4.743761 1.228521 3.750496 68 1 0 5.259527 2.221019 2.362814 69 1 0 4.474856 2.999521 3.772749 70 19 0 -0.857199 1.757918 0.543031 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1381037 0.0532441 0.0471317 Leave Link 202 at Thu Oct 23 00:28:46 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5848.4679672238 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 23 00:28:46 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= 9.29D-04 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= 652 652 652 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:28:47 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:28:47 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_input0081-185347/Gau-62841.chk" B after Tr= -0.000228 0.015303 -0.007172 Rot= 1.000000 -0.000425 -0.000076 0.000677 Ang= -0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -2771.81166481077 Leave Link 401 at Thu Oct 23 00:28:59 2014, MaxMem= 1048576000 cpu: 90.5 (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= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.94646445569 DIIS: error= 2.84D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.94646445569 IErMin= 1 ErrMin= 2.84D-03 ErrMax= 2.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-02 BMatP= 2.00D-02 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.84D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.915 Goal= None Shift= 0.000 GapD= 0.915 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.65D-04 MaxDP=2.33D-02 OVMax= 3.04D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.65D-04 CP: 1.00D+00 E= -2771.98364763140 Delta-E= -0.037183175713 Rises=F Damp=F DIIS: error= 3.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.98364763140 IErMin= 2 ErrMin= 3.10D-04 ErrMax= 3.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-04 BMatP= 2.00D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03 Coeff-Com: -0.574D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.572D-01 0.106D+01 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=7.50D-05 MaxDP=5.17D-03 DE=-3.72D-02 OVMax= 1.21D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 7.00D-05 CP: 9.99D-01 1.07D+00 E= -2771.98350874331 Delta-E= 0.000138888088 Rises=F Damp=F DIIS: error= 5.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.98364763140 IErMin= 2 ErrMin= 3.10D-04 ErrMax= 5.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-04 BMatP= 4.26D-04 IDIUse=3 WtCom= 3.01D-01 WtEn= 6.99D-01 Coeff-Com: -0.499D-01 0.668D+00 0.382D+00 Coeff-En: 0.000D+00 0.569D+00 0.431D+00 Coeff: -0.150D-01 0.599D+00 0.416D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.03D-05 MaxDP=3.72D-03 DE= 1.39D-04 OVMax= 1.00D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.27D-05 CP: 9.99D-01 1.09D+00 3.63D-01 E= -2771.98416457965 Delta-E= -0.000655836333 Rises=F Damp=F DIIS: error= 1.98D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.98416457965 IErMin= 4 ErrMin= 1.98D-04 ErrMax= 1.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 4.26D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 Coeff-Com: -0.176D-01 0.192D+00 0.266D+00 0.559D+00 Coeff-En: 0.000D+00 0.000D+00 0.113D+00 0.887D+00 Coeff: -0.176D-01 0.192D+00 0.266D+00 0.560D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=1.36D-03 DE=-6.56D-04 OVMax= 2.93D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.13D-06 CP: 9.99D-01 1.09D+00 4.98D-01 6.89D-01 E= -2771.98423979515 Delta-E= -0.000075215499 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.98423979515 IErMin= 5 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 1.01D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: -0.572D-02 0.500D-01 0.132D+00 0.368D+00 0.456D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.126D-01 0.987D+00 Coeff: -0.572D-02 0.500D-01 0.132D+00 0.368D+00 0.456D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=4.44D-06 MaxDP=4.59D-04 DE=-7.52D-05 OVMax= 8.79D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.56D-06 CP: 9.99D-01 1.09D+00 5.03D-01 7.59D-01 6.04D-01 E= -2771.98424755879 Delta-E= -0.000007763645 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.98424755879 IErMin= 6 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-07 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-04-0.604D-02 0.198D-01 0.805D-01 0.193D+00 0.713D+00 Coeff: -0.574D-04-0.604D-02 0.198D-01 0.805D-01 0.193D+00 0.713D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=1.33D-04 DE=-7.76D-06 OVMax= 2.02D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.23D-07 CP: 9.99D-01 1.09D+00 5.07D-01 7.75D-01 6.50D-01 CP: 7.60D-01 E= -2771.98424780107 Delta-E= -0.000000242275 Rises=F Damp=F DIIS: error= 7.24D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.98424780107 IErMin= 7 ErrMin= 7.24D-06 ErrMax= 7.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-08 BMatP= 3.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D-03-0.850D-02 0.362D-03 0.165D-01 0.775D-01 0.437D+00 Coeff-Com: 0.477D+00 Coeff: 0.477D-03-0.850D-02 0.362D-03 0.165D-01 0.775D-01 0.437D+00 Coeff: 0.477D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=5.01D-07 MaxDP=5.47D-05 DE=-2.42D-07 OVMax= 9.36D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.29D-07 CP: 9.99D-01 1.09D+00 5.07D-01 7.77D-01 6.61D-01 CP: 8.18D-01 6.02D-01 E= -2771.98424787542 Delta-E= -0.000000074355 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.98424787542 IErMin= 8 ErrMin= 2.10D-06 ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 9.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-03-0.436D-02-0.248D-02-0.976D-03 0.200D-01 0.166D+00 Coeff-Com: 0.287D+00 0.534D+00 Coeff: 0.296D-03-0.436D-02-0.248D-02-0.976D-03 0.200D-01 0.166D+00 Coeff: 0.287D+00 0.534D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=1.92D-05 DE=-7.44D-08 OVMax= 2.44D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 9.99D-01 1.09D+00 5.07D-01 7.77D-01 6.64D-01 CP: 8.38D-01 6.69D-01 7.19D-01 E= -2771.98424788354 Delta-E= -0.000000008120 Rises=F Damp=F DIIS: error= 5.99D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.98424788354 IErMin= 9 ErrMin= 5.99D-07 ErrMax= 5.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.685D-04-0.758D-03-0.131D-02-0.320D-02-0.263D-02 0.137D-01 Coeff-Com: 0.700D-01 0.283D+00 0.641D+00 Coeff: 0.685D-04-0.758D-03-0.131D-02-0.320D-02-0.263D-02 0.137D-01 Coeff: 0.700D-01 0.283D+00 0.641D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=6.30D-08 MaxDP=5.78D-06 DE=-8.12D-09 OVMax= 8.84D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.67D-08 CP: 9.99D-01 1.09D+00 5.07D-01 7.78D-01 6.64D-01 CP: 8.42D-01 6.89D-01 7.89D-01 7.80D-01 E= -2771.98424788450 Delta-E= -0.000000000962 Rises=F Damp=F DIIS: error= 2.33D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.98424788450 IErMin=10 ErrMin= 2.33D-07 ErrMax= 2.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.813D-05 0.357D-04-0.498D-03-0.174D-02-0.361D-02-0.918D-02 Coeff-Com: 0.103D-01 0.107D+00 0.374D+00 0.524D+00 Coeff: 0.813D-05 0.357D-04-0.498D-03-0.174D-02-0.361D-02-0.918D-02 Coeff: 0.103D-01 0.107D+00 0.374D+00 0.524D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=2.35D-06 DE=-9.62D-10 OVMax= 4.31D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 9.99D-01 1.09D+00 5.07D-01 7.78D-01 6.65D-01 CP: 8.41D-01 6.91D-01 8.15D-01 8.29D-01 6.28D-01 E= -2771.98424788490 Delta-E= -0.000000000393 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.98424788490 IErMin=11 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-11 BMatP= 1.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-05 0.142D-03-0.133D-03-0.662D-03-0.202D-02-0.824D-02 Coeff-Com: -0.405D-02 0.273D-01 0.149D+00 0.333D+00 0.505D+00 Coeff: -0.502D-05 0.142D-03-0.133D-03-0.662D-03-0.202D-02-0.824D-02 Coeff: -0.405D-02 0.273D-01 0.149D+00 0.333D+00 0.505D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=9.31D-09 MaxDP=8.14D-07 DE=-3.93D-10 OVMax= 2.29D-06 SCF Done: E(RB3LYP) = -2771.98424788 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0072 KE= 2.752193457082D+03 PE=-1.817733370251D+04 EE= 6.804688030317D+03 Leave Link 502 at Thu Oct 23 00:31:54 2014, MaxMem= 1048576000 cpu: 1398.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 00:31:55 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 00:31:55 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 Thu Oct 23 00:32:44 2014, MaxMem= 1048576000 cpu: 392.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 7.77951197D-01-3.49094372D-02 5.03097068D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049747 -0.000852430 -0.000603629 2 6 -0.000740035 0.000287570 -0.000366288 3 6 0.000148979 -0.000383001 0.000081138 4 6 0.000145720 -0.000063277 0.000106896 5 6 0.000200177 0.000199123 0.000186332 6 1 0.000324832 0.000280533 -0.000217669 7 1 0.000108915 -0.000085645 -0.000237611 8 1 0.000316065 -0.000186085 -0.000492195 9 1 0.000095867 -0.000171839 0.000036417 10 8 0.001202235 -0.000926081 0.001325489 11 8 -0.000034895 0.000781948 -0.000835869 12 8 -0.000272751 0.002198251 0.000076943 13 1 0.000202689 -0.000451444 -0.000783358 14 8 -0.000260955 0.000037068 0.000242399 15 1 0.000189108 -0.000226740 -0.000072241 16 6 0.001255992 0.001436285 -0.001534196 17 8 0.000150189 -0.001228645 0.001750543 18 8 0.000770951 -0.000521936 -0.001239111 19 6 -0.000826295 0.001922557 -0.000834649 20 1 -0.000029026 0.000183617 -0.000145046 21 1 0.000038789 -0.000762379 0.000818852 22 1 0.000012877 -0.000377495 0.000091402 23 6 -0.000384234 0.000839300 0.001998373 24 6 -0.000156829 -0.000193374 -0.001330147 25 6 -0.000077701 -0.000205684 0.000003572 26 6 0.000493254 0.000416640 0.000022187 27 6 0.000291008 -0.000713218 -0.000134404 28 1 0.000048593 -0.000123471 -0.000180325 29 1 -0.000194031 0.000056762 0.000108837 30 1 0.000030107 0.000236772 -0.000077635 31 1 0.000021967 -0.000195721 0.000162293 32 1 0.000178843 -0.000335569 0.000105675 33 8 -0.000718727 -0.000210283 0.000584512 34 8 0.000534183 -0.000428323 0.001234912 35 8 -0.000510956 0.000140036 -0.000202751 36 1 0.000167217 0.000203799 -0.000298112 37 8 -0.000429981 -0.000198623 0.000115180 38 1 0.000076591 0.000040596 0.000122573 39 6 0.002013633 0.000051753 -0.001374477 40 8 -0.001673380 -0.000348937 -0.001636462 41 8 -0.000346114 -0.000740229 0.001587678 42 6 0.000083227 -0.000057208 0.000137837 43 1 -0.000028778 -0.000018308 -0.000015253 44 1 0.000008783 -0.000005311 -0.000017835 45 1 0.000013510 -0.000001716 -0.000000020 46 6 -0.000117706 -0.000421398 0.000262930 47 6 0.000001147 -0.000869694 0.000020710 48 6 0.000236236 0.000507128 0.000230009 49 6 0.000332119 0.000417433 -0.000553568 50 6 -0.000167157 -0.000090626 -0.000577626 51 1 -0.000203626 0.000433393 -0.000183900 52 1 0.000110820 -0.000016871 0.000340320 53 1 0.000014201 0.000085619 -0.000075634 54 1 0.000378369 -0.000059061 0.000160626 55 1 0.000014320 -0.000190326 -0.000216180 56 8 0.000420966 0.000088958 -0.000995919 57 8 -0.001049187 0.000392868 -0.000612337 58 1 0.000202015 -0.000162846 0.000527094 59 8 -0.001790960 0.000271096 -0.000514528 60 1 0.001217934 0.000169638 0.000548516 61 8 -0.000455792 -0.000093057 0.001000346 62 1 -0.000029788 -0.000461710 0.000342971 63 6 0.001882990 -0.000775716 0.000555411 64 8 -0.000539361 0.001094622 -0.000210226 65 8 0.000569101 0.000222514 -0.000299913 66 6 0.000597968 -0.000054834 0.000265533 67 1 0.000017583 -0.000143346 0.000008203 68 1 -0.000136528 0.000503993 0.000304376 69 1 -0.000170159 -0.000067655 0.000205550 70 19 -0.003725369 -0.000079763 0.001196483 ------------------------------------------------------------------- Cartesian Forces: Max 0.003725369 RMS 0.000676369 Leave Link 716 at Thu Oct 23 00:32:44 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014049866 RMS 0.001540870 Search for a local minimum. Step number 37 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15409D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 36 37 DE= -1.29D-03 DEPred=-9.37D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-01 DXNew= 3.6116D+00 1.3503D+00 Trust test= 1.38D+00 RLast= 4.50D-01 DXMaxT set to 2.15D+00 ITU= 1 1 1 0 0 1 1 1 1 0 1 1 1 0 0 -1 1 0 1 0 ITU= 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.00171 0.00314 0.00421 0.00490 Eigenvalues --- 0.00508 0.00592 0.00770 0.00929 0.01081 Eigenvalues --- 0.01258 0.01307 0.01478 0.01493 0.01538 Eigenvalues --- 0.01553 0.01580 0.01616 0.01655 0.01669 Eigenvalues --- 0.01716 0.01750 0.01826 0.01852 0.02154 Eigenvalues --- 0.02253 0.02347 0.02517 0.02577 0.02846 Eigenvalues --- 0.02981 0.03285 0.03418 0.03619 0.03704 Eigenvalues --- 0.04091 0.04209 0.04383 0.04444 0.04609 Eigenvalues --- 0.04696 0.04748 0.04782 0.04891 0.04956 Eigenvalues --- 0.04975 0.05094 0.05184 0.05225 0.05601 Eigenvalues --- 0.05647 0.05831 0.05997 0.06135 0.06226 Eigenvalues --- 0.06314 0.06472 0.06618 0.06777 0.06892 Eigenvalues --- 0.06936 0.07056 0.07307 0.07477 0.07535 Eigenvalues --- 0.07696 0.07827 0.08530 0.08865 0.09215 Eigenvalues --- 0.09747 0.09787 0.10191 0.10285 0.10378 Eigenvalues --- 0.10701 0.10749 0.10815 0.10916 0.11046 Eigenvalues --- 0.11678 0.11778 0.12354 0.13240 0.14184 Eigenvalues --- 0.15166 0.15325 0.15644 0.15759 0.15850 Eigenvalues --- 0.15902 0.15941 0.15961 0.15983 0.15999 Eigenvalues --- 0.15999 0.16002 0.16005 0.16025 0.16064 Eigenvalues --- 0.16064 0.16167 0.16557 0.16730 0.17318 Eigenvalues --- 0.17594 0.18178 0.18511 0.18672 0.19510 Eigenvalues --- 0.19975 0.20612 0.20839 0.21028 0.21275 Eigenvalues --- 0.21686 0.22272 0.23423 0.23812 0.24303 Eigenvalues --- 0.24482 0.24709 0.24969 0.25036 0.25372 Eigenvalues --- 0.25511 0.25785 0.26234 0.26417 0.26487 Eigenvalues --- 0.26912 0.27191 0.27822 0.27861 0.28566 Eigenvalues --- 0.29150 0.30263 0.30568 0.31065 0.31190 Eigenvalues --- 0.31379 0.31488 0.31532 0.31684 0.31733 Eigenvalues --- 0.31787 0.31815 0.31936 0.31980 0.32044 Eigenvalues --- 0.32085 0.32598 0.33622 0.33975 0.34002 Eigenvalues --- 0.34062 0.34093 0.34206 0.34218 0.34321 Eigenvalues --- 0.34366 0.34395 0.34438 0.34881 0.38708 Eigenvalues --- 0.39027 0.40319 0.40919 0.41584 0.41831 Eigenvalues --- 0.42354 0.42471 0.42928 0.43631 0.43790 Eigenvalues --- 0.44142 0.44446 0.44654 0.44917 0.45190 Eigenvalues --- 0.45350 0.45505 0.46574 0.47502 0.49894 Eigenvalues --- 0.50371 0.52875 0.54104 0.55759 0.56374 Eigenvalues --- 0.57296 0.57419 0.57577 0.57737 0.57924 Eigenvalues --- 0.58136 0.59121 0.71443 0.87738 0.96048 Eigenvalues --- 0.97654 0.98322 2.55472 2.74688 RFO step: Lambda=-2.48719446D-03 EMin= 9.61382006D-04 Quartic linear search produced a step of 1.06714. Iteration 1 RMS(Cart)= 0.16262299 RMS(Int)= 0.00647473 Iteration 2 RMS(Cart)= 0.00905482 RMS(Int)= 0.00071385 Iteration 3 RMS(Cart)= 0.00013564 RMS(Int)= 0.00070210 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00070210 ITry= 1 IFail=0 DXMaxC= 7.96D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53830 0.00030 0.00041 -0.00041 0.00010 2.53840 R2 2.58506 -0.00292 0.00200 0.00517 0.00719 2.59225 R3 2.84375 0.00006 -0.00010 -0.00177 -0.00187 2.84188 R4 2.88489 -0.00038 0.00363 0.00268 0.00618 2.89107 R5 2.06689 0.00016 0.00056 0.00092 0.00148 2.06837 R6 2.70328 -0.00245 -0.00360 0.00129 -0.00238 2.70091 R7 2.67797 -0.00349 0.00035 -0.00337 -0.00302 2.67495 R8 2.91591 0.00031 -0.00302 -0.00463 -0.00765 2.90825 R9 2.08031 -0.00010 0.00016 -0.00138 -0.00122 2.07909 R10 2.65919 0.00187 0.00069 0.00756 0.00825 2.66744 R11 2.84592 0.00127 -0.00001 -0.00011 -0.00004 2.84588 R12 2.06854 0.00004 0.00054 -0.00018 0.00036 2.06890 R13 2.69652 0.00023 -0.00114 -0.00085 -0.00199 2.69453 R14 2.04773 -0.00053 0.00005 -0.00154 -0.00149 2.04624 R15 2.69793 -0.00244 -0.00186 -0.00148 -0.00334 2.69459 R16 1.84309 0.00032 -0.00001 0.00098 0.00097 1.84407 R17 1.83172 0.00004 0.00029 0.00048 0.00078 1.83250 R18 2.51676 0.00159 0.00158 0.00685 0.00844 2.52519 R19 2.30473 0.00051 -0.00138 -0.00167 -0.00306 2.30168 R20 2.72632 -0.00012 0.00122 0.00082 0.00205 2.72837 R21 2.06141 -0.00012 -0.00041 -0.00053 -0.00094 2.06047 R22 2.06650 -0.00049 0.00067 -0.00039 0.00028 2.06678 R23 2.06099 0.00034 -0.00025 0.00101 0.00075 2.06175 R24 2.90162 -0.00389 0.00120 -0.00408 -0.00284 2.89877 R25 2.06633 0.00021 -0.00076 -0.00002 -0.00077 2.06555 R26 2.71935 0.00058 -0.00123 -0.00026 -0.00146 2.71789 R27 2.89424 0.00005 0.00037 0.00105 0.00141 2.89565 R28 2.90682 0.00077 0.00105 -0.00256 -0.00154 2.90528 R29 2.07121 -0.00007 -0.00042 0.00086 0.00044 2.07165 R30 2.69196 0.00083 -0.00005 -0.00096 -0.00102 2.69094 R31 2.67489 0.00237 0.00164 0.00356 0.00520 2.68009 R32 2.94489 -0.00016 0.00063 -0.00339 -0.00278 2.94211 R33 2.08019 0.00002 0.00013 0.00047 0.00061 2.08079 R34 2.66947 0.00010 0.00052 -0.00115 -0.00062 2.66884 R35 2.92505 -0.00101 0.00099 0.00119 0.00219 2.92724 R36 2.07603 -0.00008 0.00004 -0.00027 -0.00023 2.07580 R37 2.67755 0.00044 -0.00044 0.00143 0.00099 2.67854 R38 2.07087 -0.00009 0.00032 0.00008 0.00040 2.07127 R39 2.69856 0.00095 0.00356 0.00559 0.00915 2.70771 R40 1.85931 0.00004 -0.00027 0.00034 0.00007 1.85938 R41 1.83301 -0.00001 0.00013 0.00019 0.00032 1.83333 R42 2.50663 0.00005 -0.00187 -0.00222 -0.00409 2.50254 R43 2.30914 0.00030 0.00163 0.00138 0.00301 2.31216 R44 6.75636 0.00135 -0.02218 0.06848 0.04629 6.80265 R45 2.74141 -0.00013 0.00132 0.00166 0.00298 2.74439 R46 2.06248 0.00003 -0.00010 -0.00008 -0.00019 2.06230 R47 2.06418 -0.00001 -0.00025 -0.00040 -0.00065 2.06353 R48 2.05678 0.00001 -0.00011 -0.00007 -0.00018 2.05659 R49 2.90187 0.00164 0.00185 0.00246 0.00431 2.90619 R50 2.07980 0.00029 -0.00082 -0.00033 -0.00114 2.07866 R51 2.69238 -0.00031 0.00015 -0.00467 -0.00451 2.68787 R52 2.90950 -0.00068 0.00154 0.00055 0.00210 2.91160 R53 2.95935 -0.00122 -0.00029 -0.00356 -0.00386 2.95549 R54 2.06828 0.00003 -0.00027 0.00000 -0.00028 2.06800 R55 2.67250 -0.00091 -0.00137 -0.00177 -0.00314 2.66936 R56 2.67632 -0.00031 0.00308 0.00049 0.00357 2.67989 R57 2.91999 -0.00040 0.00044 -0.00133 -0.00088 2.91910 R58 2.06746 0.00001 0.00054 0.00080 0.00134 2.06880 R59 2.68812 0.00013 -0.00007 0.00117 0.00111 2.68922 R60 2.97679 -0.00052 -0.00369 -0.00793 -0.01162 2.96517 R61 2.06422 0.00007 0.00005 0.00079 0.00084 2.06507 R62 2.70082 0.00104 -0.00206 0.00120 -0.00086 2.69996 R63 2.05612 -0.00033 -0.00115 -0.00197 -0.00312 2.05300 R64 1.83894 -0.00013 0.00028 -0.00003 0.00025 1.83919 R65 1.83376 0.00025 0.00058 0.00098 0.00156 1.83532 R66 1.84000 0.00029 0.00065 0.00062 0.00127 1.84127 R67 2.50070 0.00097 -0.00072 -0.00128 -0.00200 2.49870 R68 2.30777 -0.00038 -0.00051 0.00095 0.00044 2.30821 R69 2.74207 0.00060 -0.00127 -0.00095 -0.00222 2.73986 R70 2.05932 0.00013 0.00044 0.00033 0.00077 2.06009 R71 2.05797 -0.00026 -0.00126 -0.00009 -0.00135 2.05662 R72 2.06047 0.00007 0.00023 -0.00011 0.00012 2.06059 A1 2.15828 0.00014 -0.00283 -0.00346 -0.00675 2.15153 A2 2.21825 0.00416 0.00184 0.00095 0.00299 2.22124 A3 1.89431 -0.00438 0.00072 0.00147 0.00240 1.89671 A4 1.93838 0.00007 0.00835 0.00852 0.01697 1.95534 A5 1.93594 0.00083 -0.01300 -0.00891 -0.02257 1.91338 A6 2.00361 0.00172 -0.00225 -0.00682 -0.00891 1.99470 A7 1.90933 0.00053 0.00522 0.00180 0.00732 1.91665 A8 1.93604 0.00106 0.00001 0.00092 0.00084 1.93688 A9 1.72941 -0.00463 0.00076 0.00381 0.00456 1.73397 A10 1.89851 -0.00097 -0.00221 -0.00464 -0.00763 1.89088 A11 1.90259 0.00003 0.01206 0.00760 0.01992 1.92252 A12 1.95204 0.00069 -0.01186 -0.00389 -0.01581 1.93622 A13 1.86990 0.00106 0.00046 0.00650 0.00712 1.87703 A14 1.86797 -0.00054 -0.00543 -0.00183 -0.00735 1.86062 A15 1.96960 -0.00030 0.00687 -0.00364 0.00325 1.97286 A16 1.92353 -0.00084 0.00070 -0.00645 -0.00608 1.91745 A17 1.85867 -0.00034 0.00189 0.00052 0.00250 1.86116 A18 1.94352 0.00073 -0.00219 0.00505 0.00298 1.94649 A19 1.90384 0.00003 -0.00244 -0.00071 -0.00300 1.90084 A20 1.97234 0.00049 0.00135 0.00202 0.00343 1.97576 A21 1.85685 -0.00010 0.00069 -0.00037 0.00025 1.85710 A22 2.11126 -0.00034 0.00284 -0.00099 0.00136 2.11262 A23 2.09694 0.00047 0.00092 0.00402 0.00505 2.10198 A24 2.07324 -0.00015 -0.00410 -0.00403 -0.00801 2.06523 A25 2.07426 0.00043 -0.00591 0.00273 -0.00406 2.07020 A26 2.14432 0.01405 -0.00050 0.00422 0.00372 2.14803 A27 1.93044 -0.00023 -0.01152 -0.01011 -0.02163 1.90881 A28 1.89403 0.00024 -0.00021 0.00220 0.00200 1.89603 A29 2.11592 0.00251 0.00150 0.00916 0.01066 2.12658 A30 2.07944 -0.00294 -0.00059 -0.00562 -0.00621 2.07322 A31 2.08588 0.00044 -0.00096 -0.00354 -0.00451 2.08138 A32 2.16549 0.00266 -0.00453 0.00478 0.00024 2.16573 A33 1.84688 -0.00057 -0.00271 -0.00660 -0.00932 1.83757 A34 1.90302 0.00159 0.00394 0.01296 0.01689 1.91990 A35 1.94810 0.00004 -0.00190 0.00061 -0.00133 1.94677 A36 1.91248 -0.00053 -0.00033 -0.00589 -0.00620 1.90629 A37 1.92382 -0.00011 -0.00091 -0.00114 -0.00209 1.92174 A38 1.92769 -0.00042 0.00180 -0.00017 0.00157 1.92926 A39 1.91553 0.00326 -0.00052 0.00137 0.00084 1.91637 A40 1.89495 -0.00042 0.00035 -0.00360 -0.00326 1.89169 A41 2.02696 -0.00608 0.00347 -0.00836 -0.00489 2.02207 A42 1.92228 -0.00208 0.00215 0.00365 0.00580 1.92808 A43 1.90637 0.00085 0.00084 0.00155 0.00238 1.90876 A44 1.79329 0.00442 -0.00651 0.00606 -0.00045 1.79283 A45 1.90530 -0.00091 0.00088 -0.00343 -0.00254 1.90275 A46 1.95490 0.00087 -0.00482 -0.00427 -0.00919 1.94571 A47 1.94732 -0.00164 0.00082 0.00085 0.00173 1.94905 A48 1.89923 -0.00061 -0.00101 0.00453 0.00351 1.90274 A49 1.83806 0.00044 -0.00005 -0.00324 -0.00332 1.83474 A50 1.91482 0.00182 0.00441 0.00569 0.01017 1.92498 A51 1.93522 -0.00022 -0.00140 -0.00625 -0.00778 1.92743 A52 1.87087 -0.00090 0.00165 0.00085 0.00254 1.87341 A53 1.94405 0.00109 0.00032 -0.00180 -0.00149 1.94256 A54 1.88342 0.00022 0.00033 0.00208 0.00246 1.88588 A55 1.88096 -0.00054 -0.00124 -0.00149 -0.00272 1.87824 A56 1.94901 0.00034 0.00031 0.00667 0.00696 1.95597 A57 1.94875 -0.00110 -0.00051 -0.00071 -0.00133 1.94742 A58 1.84536 0.00091 0.00145 0.00052 0.00198 1.84734 A59 1.96989 -0.00037 -0.00017 0.00122 0.00110 1.97099 A60 1.88212 -0.00077 -0.00187 -0.00451 -0.00634 1.87578 A61 1.87001 0.00141 0.00012 0.00161 0.00177 1.87178 A62 1.94698 -0.00016 0.00089 0.00154 0.00241 1.94939 A63 1.83312 -0.00746 0.00392 -0.01246 -0.00852 1.82460 A64 1.95944 0.00272 0.00121 0.00745 0.00867 1.96811 A65 1.93937 0.00244 0.00093 0.00120 0.00214 1.94150 A66 1.85493 0.00290 -0.00322 0.00115 -0.00210 1.85283 A67 1.94574 0.00060 0.00110 0.00545 0.00655 1.95229 A68 1.92781 -0.00140 -0.00368 -0.00296 -0.00663 1.92118 A69 2.03144 -0.00074 0.00109 -0.00040 0.00058 2.03203 A70 2.12168 0.00183 0.00420 0.00171 0.00591 2.12759 A71 1.88818 0.00053 0.00529 0.00405 0.00933 1.89751 A72 1.89390 0.00006 -0.00146 -0.00096 -0.00242 1.89148 A73 1.92165 0.00103 -0.00337 0.00526 -0.00113 1.92053 A74 2.19556 -0.00130 0.00191 -0.00420 -0.00406 2.19149 A75 1.46263 0.00007 0.00689 -0.01752 -0.01240 1.45023 A76 2.16382 0.00032 0.00087 0.00007 0.00561 2.16942 A77 2.30498 0.00481 0.08943 0.08039 0.16977 2.47476 A78 1.02067 -0.00383 -0.07666 -0.03019 -0.09757 0.92310 A79 2.03925 0.00007 0.00100 0.00130 0.00230 2.04156 A80 1.91929 -0.00001 -0.00051 -0.00073 -0.00125 1.91804 A81 1.91846 0.00002 -0.00134 -0.00162 -0.00296 1.91550 A82 1.83468 -0.00001 -0.00055 -0.00061 -0.00117 1.83351 A83 1.91548 0.00002 0.00110 0.00176 0.00286 1.91834 A84 1.93893 0.00001 0.00059 0.00058 0.00117 1.94010 A85 1.93568 -0.00001 0.00060 0.00046 0.00105 1.93673 A86 1.91316 -0.00013 -0.00247 -0.00343 -0.00599 1.90716 A87 1.88330 -0.00036 0.00378 0.00607 0.00983 1.89313 A88 1.96031 0.00121 -0.00643 -0.00934 -0.01577 1.94455 A89 1.92173 0.00034 0.00216 -0.00003 0.00212 1.92386 A90 1.84232 -0.00069 0.00437 -0.00416 0.00007 1.84239 A91 1.94308 -0.00036 -0.00143 0.01054 0.00922 1.95230 A92 1.94007 -0.00010 -0.00012 0.00054 0.00045 1.94052 A93 1.95983 0.00006 0.00116 -0.00052 0.00044 1.96026 A94 1.93637 0.00019 -0.00023 0.00190 0.00172 1.93809 A95 1.82078 0.00022 -0.00051 0.00275 0.00232 1.82310 A96 1.93587 0.00026 -0.00299 0.00391 0.00088 1.93675 A97 1.86678 -0.00065 0.00273 -0.00882 -0.00604 1.86075 A98 1.95472 -0.00006 0.00143 -0.00067 0.00050 1.95522 A99 1.90180 -0.00012 -0.00019 -0.00239 -0.00252 1.89928 A100 1.95828 0.00006 -0.00241 0.00000 -0.00249 1.95579 A101 1.85501 -0.00002 0.00116 0.00198 0.00323 1.85824 A102 1.93689 -0.00006 -0.00774 -0.00848 -0.01615 1.92073 A103 1.85081 0.00022 0.00856 0.01042 0.01899 1.86981 A104 1.98866 0.00062 -0.00219 -0.00731 -0.00959 1.97908 A105 1.86133 -0.00031 -0.00034 0.00252 0.00214 1.86347 A106 1.91007 0.00006 0.00247 0.00204 0.00448 1.91455 A107 1.91096 -0.00021 -0.00152 -0.00257 -0.00404 1.90692 A108 1.93572 -0.00056 -0.00228 -0.00042 -0.00269 1.93303 A109 1.85059 0.00039 0.00442 0.00685 0.01124 1.86182 A110 1.85289 0.00178 0.00338 0.00181 0.00525 1.85814 A111 1.90243 -0.00127 -0.00245 -0.00319 -0.00566 1.89677 A112 1.92488 -0.00008 -0.00265 -0.00085 -0.00353 1.92135 A113 1.91380 -0.00073 0.00100 0.00168 0.00257 1.91637 A114 1.93222 0.00021 0.00081 -0.00115 -0.00032 1.93190 A115 1.93566 0.00012 0.00001 0.00166 0.00172 1.93738 A116 1.96664 0.00046 0.00413 0.00181 0.00559 1.97223 A117 1.89373 0.00010 0.00242 0.00237 0.00479 1.89852 A118 1.90034 0.00003 -0.00444 -0.00410 -0.00855 1.89179 A119 1.85901 0.00091 -0.00484 0.00479 -0.00005 1.85896 A120 2.10887 0.00281 0.00471 0.01587 0.02057 2.12944 A121 2.09776 -0.00172 -0.00374 -0.01559 -0.01935 2.07841 A122 2.07573 -0.00109 -0.00075 -0.00017 -0.00093 2.07480 A123 2.19421 0.00240 0.00641 0.01188 0.01829 2.21250 A124 1.90883 -0.00001 -0.00419 0.00338 -0.00081 1.90803 A125 1.95555 0.00032 0.00428 -0.00266 0.00162 1.95717 A126 1.82296 -0.00031 0.00196 -0.00085 0.00111 1.82406 A127 1.91601 0.00017 -0.00114 0.00003 -0.00110 1.91490 A128 1.92885 -0.00006 -0.00115 -0.00006 -0.00121 1.92764 A129 1.93000 -0.00014 0.00030 0.00017 0.00046 1.93046 D1 -0.05577 -0.00055 -0.01304 -0.02248 -0.03551 -0.09128 D2 -3.13303 -0.00013 -0.00644 -0.00413 -0.01046 3.13970 D3 2.89799 -0.00167 -0.01502 -0.03025 -0.04529 2.85270 D4 -0.17928 -0.00126 -0.00842 -0.01190 -0.02024 -0.19952 D5 -0.11531 0.00127 -0.03644 0.03096 -0.00554 -0.12085 D6 -3.09916 0.00148 -0.03496 0.03742 0.00240 -3.09675 D7 0.60152 0.00065 0.03259 0.00627 0.03893 0.64045 D8 -2.47288 0.00036 0.03362 0.00653 0.04022 -2.43266 D9 -2.70475 -0.00008 0.03051 -0.00098 0.02946 -2.67529 D10 0.50404 -0.00036 0.03154 -0.00072 0.03075 0.53479 D11 1.10638 0.00051 -0.02797 -0.01725 -0.04536 1.06102 D12 -0.92706 -0.00023 -0.03391 -0.02662 -0.06066 -0.98772 D13 -3.11732 -0.00036 -0.04333 -0.02477 -0.06820 3.09767 D14 -1.02091 -0.00079 -0.03146 -0.01925 -0.05054 -1.07145 D15 -3.05435 -0.00153 -0.03741 -0.02863 -0.06584 -3.12019 D16 1.03858 -0.00166 -0.04683 -0.02678 -0.07338 0.96520 D17 -2.96309 0.00345 -0.02260 -0.01424 -0.03690 -2.99999 D18 1.28666 0.00271 -0.02855 -0.02361 -0.05221 1.23445 D19 -0.90360 0.00258 -0.03797 -0.02177 -0.05974 -0.96334 D20 0.66594 -0.00015 0.05460 -0.01090 0.04333 0.70927 D21 -1.47824 -0.00115 0.04912 -0.01694 0.03212 -1.44612 D22 2.77877 -0.00034 0.04694 -0.02039 0.02638 2.80516 D23 -1.03530 -0.00245 -0.09258 -0.06342 -0.15623 -1.19154 D24 1.17961 -0.00002 -0.08294 -0.05653 -0.13953 1.04009 D25 -3.09796 -0.00135 -0.07668 -0.05228 -0.12868 3.05655 D26 0.84182 0.00055 -0.01115 0.02873 0.01744 0.85926 D27 2.90454 -0.00005 -0.01259 0.02474 0.01207 2.91661 D28 -1.36142 0.00001 -0.01181 0.02720 0.01535 -1.34607 D29 2.89611 0.00066 0.00217 0.03880 0.04085 2.93695 D30 -1.32436 0.00005 0.00072 0.03481 0.03547 -1.28889 D31 0.69286 0.00012 0.00150 0.03727 0.03876 0.73162 D32 -1.27011 0.00059 0.00755 0.03705 0.04453 -1.22558 D33 0.79261 -0.00002 0.00611 0.03306 0.03915 0.83176 D34 2.80983 0.00004 0.00689 0.03552 0.04244 2.85227 D35 0.71952 0.00099 0.15258 0.08504 0.23779 0.95731 D36 2.79716 -0.00014 0.13947 0.07600 0.21532 3.01248 D37 -1.43333 0.00064 0.14048 0.08073 0.22119 -1.21214 D38 -0.33630 -0.00071 0.03425 -0.00788 0.02637 -0.30994 D39 2.74182 -0.00110 0.02790 -0.02570 0.00230 2.74411 D40 -2.37104 0.00016 0.03298 -0.00441 0.02854 -2.34250 D41 0.70708 -0.00023 0.02663 -0.02223 0.00447 0.71155 D42 1.85063 -0.00004 0.03291 -0.00472 0.02811 1.87874 D43 -1.35443 -0.00043 0.02656 -0.02254 0.00404 -1.35039 D44 1.65850 -0.00018 -0.00550 -0.03704 -0.04268 1.61581 D45 -0.51760 -0.00001 -0.00575 -0.03399 -0.03957 -0.55717 D46 -2.60635 -0.00027 -0.00398 -0.03403 -0.03803 -2.64437 D47 2.77677 -0.00338 0.00026 0.01021 0.01050 2.78728 D48 -1.49821 -0.00292 -0.00071 0.00801 0.00726 -1.49095 D49 0.67057 -0.00088 -0.00393 0.01059 0.00667 0.67724 D50 0.42314 -0.00014 -0.02019 -0.04478 -0.06497 0.35816 D51 -2.78590 0.00002 -0.02121 -0.04512 -0.06633 -2.85222 D52 2.41107 -0.00004 0.06579 0.04544 0.11127 2.52234 D53 -1.81638 -0.00017 0.06593 0.04149 0.10736 -1.70902 D54 0.31804 0.00043 0.06965 0.05057 0.12023 0.43827 D55 2.93889 0.00010 0.00254 0.00788 0.01041 2.94930 D56 0.85925 -0.00076 0.00076 0.00486 0.00561 0.86486 D57 -1.24230 -0.00122 0.00664 0.00463 0.01127 -1.23103 D58 0.83690 0.00094 0.00001 0.00481 0.00484 0.84174 D59 -1.24273 0.00008 -0.00177 0.00179 0.00003 -1.24270 D60 2.93890 -0.00038 0.00411 0.00156 0.00569 2.94460 D61 -1.17193 -0.00070 0.00591 0.00467 0.01058 -1.16135 D62 3.03162 -0.00156 0.00413 0.00165 0.00578 3.03740 D63 0.93007 -0.00202 0.01001 0.00142 0.01144 0.94151 D64 0.74239 0.00121 -0.00708 0.00518 -0.00194 0.74046 D65 -1.35540 -0.00126 -0.00796 0.00354 -0.00443 -1.35983 D66 2.89851 -0.00363 -0.00647 -0.00298 -0.00947 2.88904 D67 -2.61709 -0.00039 0.08792 0.07945 0.16714 -2.44996 D68 0.59302 -0.00121 0.09787 0.06146 0.15993 0.75295 D69 1.35040 -0.00581 -0.01061 -0.00153 -0.01250 1.33789 D70 -0.44003 0.00008 0.09056 0.07621 0.16653 -0.27350 D71 2.77008 -0.00074 0.10052 0.05821 0.15933 2.92941 D72 -2.75573 -0.00535 -0.00796 -0.00478 -0.01311 -2.76883 D73 1.60061 0.00030 0.09008 0.08412 0.17397 1.77458 D74 -1.47247 -0.00052 0.10004 0.06613 0.16677 -1.30570 D75 -0.71509 -0.00512 -0.00844 0.00314 -0.00567 -0.72075 D76 1.11507 -0.00005 -0.01244 -0.01651 -0.02893 1.08613 D77 -0.93665 0.00033 -0.01305 -0.01609 -0.02913 -0.96578 D78 -3.07348 -0.00016 -0.01472 -0.02379 -0.03852 -3.11200 D79 -0.98952 0.00078 -0.00866 -0.01714 -0.02577 -1.01529 D80 -3.04124 0.00116 -0.00927 -0.01672 -0.02597 -3.06721 D81 1.10512 0.00067 -0.01095 -0.02442 -0.03536 1.06976 D82 3.13931 -0.00103 -0.01149 -0.02206 -0.03353 3.10578 D83 1.08759 -0.00064 -0.01210 -0.02164 -0.03373 1.05387 D84 -1.04924 -0.00114 -0.01378 -0.02934 -0.04312 -1.09235 D85 0.36825 -0.00245 0.01238 0.00258 0.01493 0.38318 D86 -1.73986 -0.00145 0.01504 0.00654 0.02160 -1.71826 D87 2.54078 -0.00262 0.01327 0.00482 0.01806 2.55884 D88 1.86026 0.00058 0.00490 0.02639 0.03127 1.89153 D89 -2.35798 -0.00111 0.00635 0.02080 0.02716 -2.33082 D90 -0.31667 -0.00070 0.00731 0.02713 0.03446 -0.28221 D91 0.44313 0.00202 -0.00004 0.02339 0.02335 0.46648 D92 2.48545 0.00106 -0.00168 0.01795 0.01625 2.50170 D93 -1.66478 0.00125 0.00030 0.02094 0.02125 -1.64353 D94 2.48717 0.00094 0.00138 0.02216 0.02353 2.51070 D95 -1.75370 -0.00002 -0.00027 0.01672 0.01643 -1.73726 D96 0.37926 0.00017 0.00172 0.01971 0.02143 0.40069 D97 -1.68874 0.00116 0.00124 0.03045 0.03169 -1.65706 D98 0.35358 0.00020 -0.00041 0.02501 0.02459 0.37817 D99 2.48654 0.00039 0.00158 0.02800 0.02958 2.51612 D100 1.20481 -0.00023 0.00330 -0.01908 -0.01571 1.18910 D101 -2.95197 -0.00019 0.00096 -0.02893 -0.02803 -2.98000 D102 -0.88634 -0.00006 0.00077 -0.02345 -0.02269 -0.90903 D103 -1.40658 0.00400 0.00113 -0.00426 -0.00314 -1.40972 D104 0.58833 -0.00184 0.00455 -0.01469 -0.01018 0.57815 D105 2.70143 -0.00013 0.00179 -0.00907 -0.00728 2.69415 D106 2.85665 0.00397 0.00077 -0.00182 -0.00104 2.85561 D107 -1.43163 -0.00187 0.00419 -0.01225 -0.00808 -1.43971 D108 0.68147 -0.00016 0.00144 -0.00663 -0.00518 0.67629 D109 0.75862 0.00380 0.00067 -0.00207 -0.00141 0.75722 D110 2.75353 -0.00204 0.00409 -0.01250 -0.00844 2.74509 D111 -1.41655 -0.00033 0.00134 -0.00689 -0.00555 -1.42210 D112 -1.31574 -0.00040 0.01024 0.01849 0.02868 -1.28706 D113 2.81522 0.00024 0.01091 0.01745 0.02840 2.84363 D114 0.75908 0.00040 0.01260 0.02107 0.03367 0.79275 D115 2.30984 0.00196 0.00316 0.02079 0.02400 2.33383 D116 -1.91310 0.00142 0.00491 0.02211 0.02695 -1.88615 D117 0.21586 0.00070 0.00162 0.02156 0.02321 0.23907 D118 -3.10335 -0.00140 0.00917 -0.00298 0.00354 -3.09982 D119 -0.02878 -0.00068 -0.00052 0.01441 0.01018 -0.01860 D120 -1.35619 0.00227 0.06044 0.01962 0.08643 -1.26975 D121 -0.99333 -0.00001 0.00090 0.00315 0.00405 -0.98928 D122 1.11736 0.00001 0.00108 0.00383 0.00491 1.12228 D123 -3.08171 -0.00001 0.00078 0.00319 0.00398 -3.07773 D124 -2.91127 -0.00062 0.00047 0.01343 0.01385 -2.89742 D125 1.31923 0.00026 0.00098 0.01533 0.01629 1.33552 D126 -0.82208 0.00046 -0.00024 0.01287 0.01259 -0.80949 D127 1.27905 -0.00074 -0.00297 0.01182 0.00891 1.28795 D128 -0.77364 0.00014 -0.00246 0.01373 0.01134 -0.76230 D129 -2.91495 0.00035 -0.00368 0.01126 0.00764 -2.90731 D130 -0.86914 -0.00083 0.00038 0.00037 0.00079 -0.86835 D131 -2.92183 0.00005 0.00088 0.00227 0.00323 -2.91860 D132 1.22006 0.00026 -0.00034 -0.00020 -0.00048 1.21958 D133 1.35547 0.00000 -0.01133 -0.01284 -0.02427 1.33119 D134 -0.73199 0.00018 -0.01186 -0.01233 -0.02421 -0.75620 D135 -2.76906 0.00104 -0.01773 -0.01357 -0.03129 -2.80035 D136 2.72312 0.00003 -0.00058 -0.06372 -0.06431 2.65881 D137 -0.46247 -0.00012 0.00502 -0.06072 -0.05574 -0.51821 D138 -1.47605 0.00011 -0.00437 -0.07565 -0.08001 -1.55607 D139 1.62154 -0.00005 0.00123 -0.07265 -0.07144 1.55010 D140 0.60891 -0.00010 0.00010 -0.07251 -0.07237 0.53653 D141 -2.57668 -0.00026 0.00570 -0.06952 -0.06380 -2.64049 D142 1.68489 -0.00007 -0.01694 -0.01624 -0.03321 1.65168 D143 -0.36234 0.00007 -0.01909 -0.01677 -0.03588 -0.39822 D144 -2.40650 -0.00015 -0.02809 -0.02811 -0.05624 -2.46274 D145 -0.34746 -0.00032 -0.01696 -0.01970 -0.03669 -0.38416 D146 -2.39469 -0.00018 -0.01912 -0.02023 -0.03937 -2.43405 D147 1.84434 -0.00040 -0.02812 -0.03157 -0.05972 1.78462 D148 -2.43546 0.00033 -0.02106 -0.00943 -0.03049 -2.46595 D149 1.80050 0.00047 -0.02322 -0.00996 -0.03316 1.76734 D150 -0.24366 0.00025 -0.03222 -0.02130 -0.05352 -0.29718 D151 -0.72321 0.00004 0.02053 0.01491 0.03543 -0.68778 D152 -2.82600 -0.00001 0.02037 0.01282 0.03319 -2.79281 D153 1.40492 -0.00012 0.02279 0.01101 0.03379 1.43870 D154 -0.82130 -0.00047 -0.03926 -0.03392 -0.07327 -0.89457 D155 1.34393 -0.00028 -0.04174 -0.02905 -0.07080 1.27313 D156 -2.96410 -0.00025 -0.04233 -0.02869 -0.07093 -3.03503 D157 0.81338 0.00022 0.00469 0.02277 0.02741 0.84079 D158 2.92376 0.00012 0.00120 0.01681 0.01800 2.94176 D159 -1.36488 0.00045 0.00737 0.02712 0.03450 -1.33037 D160 2.88846 0.00003 0.00597 0.02073 0.02664 2.91509 D161 -1.28435 -0.00007 0.00248 0.01477 0.01723 -1.26712 D162 0.71020 0.00025 0.00865 0.02507 0.03373 0.74393 D163 -1.39011 0.00024 0.01288 0.02992 0.04272 -1.34738 D164 0.72027 0.00014 0.00939 0.02396 0.03331 0.75359 D165 2.71482 0.00047 0.01556 0.03426 0.04982 2.76464 D166 -0.49134 0.00080 0.06170 0.10587 0.16762 -0.32373 D167 1.71017 0.00072 0.05559 0.09832 0.15395 1.86412 D168 -2.56577 0.00078 0.05793 0.10227 0.16012 -2.40565 D169 -2.26448 -0.00086 0.00129 -0.02103 -0.01970 -2.28418 D170 -0.24299 0.00016 0.00451 -0.01973 -0.01518 -0.25817 D171 1.89628 0.00000 0.00622 -0.01893 -0.01268 1.88360 D172 1.93624 -0.00072 0.00424 -0.01763 -0.01339 1.92285 D173 -2.32545 0.00029 0.00746 -0.01634 -0.00888 -2.33433 D174 -0.18619 0.00014 0.00917 -0.01553 -0.00638 -0.19256 D175 -0.09998 -0.00074 0.00111 -0.02421 -0.02308 -0.12306 D176 1.92151 0.00027 0.00433 -0.02291 -0.01857 1.90294 D177 -2.22241 0.00012 0.00604 -0.02211 -0.01606 -2.23847 D178 1.63151 0.00014 0.00869 0.03206 0.04067 1.67218 D179 -0.57719 -0.00031 0.01134 0.04030 0.05169 -0.52550 D180 -2.65022 0.00001 0.01175 0.03953 0.05131 -2.59891 D181 0.19665 0.00033 0.00619 -0.04055 -0.03432 0.16233 D182 -2.90149 0.00050 0.00074 -0.04312 -0.04242 -2.94391 D183 -1.62464 0.00032 -0.00125 0.09336 0.09211 -1.53253 D184 0.50397 0.00075 -0.00275 0.09398 0.09122 0.59520 D185 2.59372 0.00056 0.00105 0.09225 0.09331 2.68703 Item Value Threshold Converged? Maximum Force 0.014050 0.000450 NO RMS Force 0.001541 0.000300 NO Maximum Displacement 0.795640 0.001800 NO RMS Displacement 0.162383 0.001200 NO Predicted change in Energy=-2.498172D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:32:44 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.149477 0.496376 1.649784 2 6 0 -3.081114 -0.944293 0.041847 3 6 0 -4.240591 -0.592030 -0.892007 4 6 0 -5.544663 -0.615784 -0.075124 5 6 0 -5.372068 0.186392 1.187688 6 1 0 -4.332095 -1.349194 -1.684968 7 1 0 -6.311680 -0.140649 -0.695242 8 1 0 -6.257345 0.579167 1.671962 9 1 0 -3.192762 -1.942569 0.476577 10 8 0 -2.990324 0.030331 1.083310 11 8 0 -1.798839 -0.783701 -0.535806 12 8 0 -4.103039 0.719953 -1.394252 13 1 0 -3.230420 0.813270 -1.820969 14 8 0 -5.988667 -1.949697 0.162943 15 1 0 -5.630290 -2.248481 1.013028 16 6 0 -3.799741 1.548432 2.665881 17 8 0 -4.587920 1.806241 3.713706 18 8 0 -2.806024 2.229558 2.486704 19 6 0 -5.575665 0.887698 4.228657 20 1 0 -5.567308 1.032731 5.309291 21 1 0 -6.564632 1.144428 3.838531 22 1 0 -5.325507 -0.146419 3.987065 23 6 0 -0.181210 -0.793949 -2.229278 24 6 0 0.986186 -1.221387 -0.137933 25 6 0 0.803065 -2.677845 -0.594900 26 6 0 -0.658992 -2.917712 -1.073213 27 6 0 -1.311036 -1.611002 -1.589775 28 1 0 0.384450 -1.422862 -2.921552 29 1 0 0.985983 -3.321579 0.279507 30 1 0 -0.586663 -3.608911 -1.923881 31 1 0 -2.103429 -1.845101 -2.309969 32 1 0 0.326244 -1.029242 0.716093 33 8 0 0.673660 -0.304254 -1.181446 34 8 0 2.297733 -0.985754 0.347589 35 8 0 1.661685 -2.989386 -1.672063 36 1 0 2.590164 -2.988006 -1.346386 37 8 0 -1.497200 -3.430225 -0.051538 38 1 0 -1.266523 -4.361092 0.095017 39 6 0 -0.608722 0.491942 -2.944612 40 8 0 0.089291 0.644448 -4.059625 41 8 0 -1.423344 1.302627 -2.524813 42 6 0 -0.158597 1.848792 -4.832406 43 1 0 -1.217183 1.913692 -5.089635 44 1 0 0.138002 2.726079 -4.253786 45 1 0 0.456625 1.744135 -5.724006 46 6 0 3.884820 0.767258 0.621966 47 6 0 5.994495 -0.283121 0.807753 48 6 0 5.787593 -0.682916 -0.690040 49 6 0 4.345567 -1.162025 -0.967864 50 6 0 3.247727 -0.203531 -0.386389 51 1 0 4.430102 1.551370 0.076264 52 1 0 6.445372 -1.525994 -0.924656 53 1 0 4.235931 -1.218951 -2.053646 54 1 0 2.746967 0.342430 -1.181017 55 1 0 6.400860 -1.117720 1.387315 56 8 0 4.777620 0.033664 1.451333 57 8 0 6.822434 0.862827 0.919248 58 1 0 7.633569 0.714790 0.402169 59 8 0 6.129655 0.375369 -1.577829 60 1 0 6.137406 1.206452 -1.075344 61 8 0 4.174623 -2.489674 -0.468388 62 1 0 3.779785 -2.403287 0.418187 63 6 0 2.812829 1.506227 1.445786 64 8 0 3.050984 1.950025 2.668359 65 8 0 1.720983 1.721543 0.942337 66 6 0 4.335217 1.997198 3.339657 67 1 0 4.511094 1.049445 3.848840 68 1 0 5.151668 2.200097 2.649240 69 1 0 4.235274 2.806008 4.064122 70 19 0 -0.883507 1.753869 0.415545 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1344445 0.0545386 0.0475494 Leave Link 202 at Thu Oct 23 00:32:44 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 5855.5651326572 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 23 00:32:44 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= 9.36D-04 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= 646 647 648 648 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:32:46 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:32:46 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_input0081-185347/Gau-62841.chk" B after Tr= 0.011492 0.015512 -0.012328 Rot= 1.000000 -0.000071 -0.000700 0.000117 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= -2771.81527268715 Leave Link 401 at Thu Oct 23 00:32:57 2014, MaxMem= 1048576000 cpu: 90.8 (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= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.89092438117 DIIS: error= 6.57D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.89092438117 IErMin= 1 ErrMin= 6.57D-03 ErrMax= 6.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-02 BMatP= 5.06D-02 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.57D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.916 Goal= None Shift= 0.000 GapD= 0.916 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.84D-04 MaxDP=4.09D-02 OVMax= 4.35D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.83D-04 CP: 9.99D-01 E= -2771.98514463005 Delta-E= -0.094220248884 Rises=F Damp=F DIIS: error= 7.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.98514463005 IErMin= 2 ErrMin= 7.47D-04 ErrMax= 7.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 5.06D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.47D-03 Coeff-Com: -0.541D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.537D-01 0.105D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=1.02D-02 DE=-9.42D-02 OVMax= 1.28D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.03D-04 CP: 9.99D-01 1.07D+00 E= -2771.98499430239 Delta-E= 0.000150327662 Rises=F Damp=F DIIS: error= 1.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.98514463005 IErMin= 2 ErrMin= 7.47D-04 ErrMax= 1.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 1.14D-03 IDIUse=3 WtCom= 2.37D-01 WtEn= 7.63D-01 Coeff-Com: -0.492D-01 0.649D+00 0.400D+00 Coeff-En: 0.000D+00 0.532D+00 0.468D+00 Coeff: -0.117D-01 0.560D+00 0.452D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.53D-05 MaxDP=1.03D-02 DE= 1.50D-04 OVMax= 1.62D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.79D-05 CP: 9.99D-01 1.09D+00 3.75D-01 E= -2771.98641448739 Delta-E= -0.001420184995 Rises=F Damp=F DIIS: error= 4.04D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.98641448739 IErMin= 4 ErrMin= 4.04D-04 ErrMax= 4.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-04 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.04D-03 Coeff-Com: -0.186D-01 0.199D+00 0.301D+00 0.519D+00 Coeff-En: 0.000D+00 0.000D+00 0.166D+00 0.834D+00 Coeff: -0.185D-01 0.198D+00 0.300D+00 0.520D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.48D-05 MaxDP=2.90D-03 DE=-1.42D-03 OVMax= 5.55D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 9.99D-01 1.09D+00 5.35D-01 6.42D-01 E= -2771.98667350419 Delta-E= -0.000259016808 Rises=F Damp=F DIIS: error= 9.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.98667350419 IErMin= 5 ErrMin= 9.29D-05 ErrMax= 9.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-05 BMatP= 3.54D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-02 0.528D-01 0.148D+00 0.336D+00 0.469D+00 Coeff: -0.602D-02 0.528D-01 0.148D+00 0.336D+00 0.469D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.39D-06 MaxDP=9.48D-04 DE=-2.59D-04 OVMax= 1.11D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.12D-06 CP: 9.99D-01 1.09D+00 5.37D-01 7.03D-01 6.55D-01 E= -2771.98669123669 Delta-E= -0.000017732498 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.98669123669 IErMin= 6 ErrMin= 1.86D-05 ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 2.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-03-0.451D-02 0.267D-01 0.849D-01 0.225D+00 0.668D+00 Coeff: -0.224D-03-0.451D-02 0.267D-01 0.849D-01 0.225D+00 0.668D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=2.17D-04 DE=-1.77D-05 OVMax= 2.24D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 9.99D-01 1.09D+00 5.42D-01 7.22D-01 6.91D-01 CP: 7.09D-01 E= -2771.98669215267 Delta-E= -0.000000915976 Rises=F Damp=F DIIS: error= 9.89D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.98669215267 IErMin= 7 ErrMin= 9.89D-06 ErrMax= 9.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.434D-03-0.781D-02 0.102D-02 0.163D-01 0.825D-01 0.370D+00 Coeff-Com: 0.538D+00 Coeff: 0.434D-03-0.781D-02 0.102D-02 0.163D-01 0.825D-01 0.370D+00 Coeff: 0.538D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.15D-07 MaxDP=8.13D-05 DE=-9.16D-07 OVMax= 2.05D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.48D-07 CP: 9.99D-01 1.09D+00 5.43D-01 7.22D-01 7.04D-01 CP: 7.80D-01 6.36D-01 E= -2771.98669230310 Delta-E= -0.000000150434 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.98669230310 IErMin= 8 ErrMin= 3.75D-06 ErrMax= 3.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-08 BMatP= 1.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-03-0.448D-02-0.271D-02-0.150D-03 0.246D-01 0.151D+00 Coeff-Com: 0.335D+00 0.496D+00 Coeff: 0.306D-03-0.448D-02-0.271D-02-0.150D-03 0.246D-01 0.151D+00 Coeff: 0.335D+00 0.496D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=2.80D-05 DE=-1.50D-07 OVMax= 8.65D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.04D-07 CP: 9.99D-01 1.09D+00 5.43D-01 7.23D-01 7.09D-01 CP: 7.93D-01 7.22D-01 6.52D-01 E= -2771.98669233096 Delta-E= -0.000000027854 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.98669233096 IErMin= 9 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-09 BMatP= 3.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.762D-04-0.856D-03-0.158D-02-0.301D-02-0.187D-02 0.123D-01 Coeff-Com: 0.795D-01 0.260D+00 0.655D+00 Coeff: 0.762D-04-0.856D-03-0.158D-02-0.301D-02-0.187D-02 0.123D-01 Coeff: 0.795D-01 0.260D+00 0.655D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=7.68D-06 DE=-2.79D-08 OVMax= 2.05D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.50D-08 CP: 9.99D-01 1.09D+00 5.43D-01 7.23D-01 7.10D-01 CP: 7.95D-01 7.37D-01 7.49D-01 7.89D-01 E= -2771.98669233353 Delta-E= -0.000000002572 Rises=F Damp=F DIIS: error= 4.10D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.98669233353 IErMin=10 ErrMin= 4.10D-07 ErrMax= 4.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-10 BMatP= 2.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-05 0.112D-03-0.462D-03-0.144D-02-0.374D-02-0.109D-01 Coeff-Com: 0.193D-02 0.744D-01 0.335D+00 0.605D+00 Coeff: 0.206D-05 0.112D-03-0.462D-03-0.144D-02-0.374D-02-0.109D-01 Coeff: 0.193D-02 0.744D-01 0.335D+00 0.605D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=2.52D-06 DE=-2.57D-09 OVMax= 3.90D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.98D-08 CP: 9.99D-01 1.09D+00 5.43D-01 7.24D-01 7.10D-01 CP: 7.96D-01 7.43D-01 7.62D-01 8.54D-01 7.33D-01 E= -2771.98669233363 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 2.51D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.98669233363 IErMin=11 ErrMin= 2.51D-07 ErrMax= 2.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-11 BMatP= 3.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-05 0.139D-03-0.137D-03-0.588D-03-0.203D-02-0.728D-02 Coeff-Com: -0.561D-02 0.202D-01 0.138D+00 0.349D+00 0.508D+00 Coeff: -0.522D-05 0.139D-03-0.137D-03-0.588D-03-0.203D-02-0.728D-02 Coeff: -0.561D-02 0.202D-01 0.138D+00 0.349D+00 0.508D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.06D-06 DE=-9.82D-11 OVMax= 2.27D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.74D-09 CP: 9.99D-01 1.09D+00 5.43D-01 7.24D-01 7.10D-01 CP: 7.96D-01 7.43D-01 7.66D-01 8.61D-01 7.62D-01 CP: 6.34D-01 E= -2771.98669233376 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 9.05D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.98669233376 IErMin=12 ErrMin= 9.05D-08 ErrMax= 9.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-12 BMatP= 4.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-05 0.682D-04-0.120D-04-0.135D-03-0.666D-03-0.275D-02 Coeff-Com: -0.397D-02-0.145D-03 0.303D-01 0.117D+00 0.327D+00 0.533D+00 Coeff: -0.349D-05 0.682D-04-0.120D-04-0.135D-03-0.666D-03-0.275D-02 Coeff: -0.397D-02-0.145D-03 0.303D-01 0.117D+00 0.327D+00 0.533D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.01D-09 MaxDP=5.70D-07 DE=-1.36D-10 OVMax= 9.85D-07 SCF Done: E(RB3LYP) = -2771.98669233 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0072 KE= 2.752170985577D+03 PE=-1.819170773465D+04 EE= 6.811984924086D+03 Leave Link 502 at Thu Oct 23 00:36:08 2014, MaxMem= 1048576000 cpu: 1521.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 00:36:09 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 00:36:09 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 Thu Oct 23 00:36:58 2014, MaxMem= 1048576000 cpu: 390.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.33260938D-01-3.13687998D-01 3.14375736D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074977 -0.003319828 -0.001398574 2 6 -0.001241055 0.000863196 -0.001502304 3 6 0.000216601 0.000139213 0.000727145 4 6 -0.000590727 -0.000317508 0.001106917 5 6 -0.000230665 0.001012660 0.000273164 6 1 0.000779664 0.000283104 -0.000049678 7 1 -0.000131980 -0.000325221 0.000011758 8 1 0.000216042 0.000298141 0.000146506 9 1 -0.000310400 0.000239533 -0.000401546 10 8 0.000078265 -0.001201227 0.003400285 11 8 -0.000690536 0.000556279 0.000502988 12 8 0.002150050 0.000177385 -0.001956071 13 1 -0.000360991 0.000171530 -0.000580691 14 8 -0.000246914 -0.000434345 -0.000240166 15 1 -0.000056480 0.000182473 -0.000156503 16 6 -0.001082541 0.002385915 0.000861208 17 8 -0.000114814 -0.002755530 -0.001473061 18 8 0.002292668 0.000075984 -0.001204976 19 6 0.000690249 0.001828595 0.000050482 20 1 0.000021684 -0.000171374 0.000130648 21 1 0.000586191 -0.000109109 -0.000061379 22 1 -0.000119841 -0.000422335 -0.000344736 23 6 -0.000302535 0.002647035 0.001121771 24 6 0.000210657 -0.000723202 -0.000423920 25 6 0.000758996 0.000574953 0.000398938 26 6 -0.000140902 0.000706322 0.000202062 27 6 -0.000476887 -0.001296493 0.000451198 28 1 0.000224082 0.000348118 0.000143963 29 1 0.000127766 -0.000234159 -0.000253607 30 1 0.000070337 -0.000218909 0.000078344 31 1 -0.000219737 0.000310569 -0.000101772 32 1 0.000076697 -0.000075571 -0.000084921 33 8 0.001635699 0.000137679 0.001807741 34 8 0.000446175 0.001320615 0.000183175 35 8 0.000214011 -0.000905015 -0.000529077 36 1 -0.000512012 0.000059319 0.001081778 37 8 0.000168912 -0.000216389 -0.000140748 38 1 -0.000067709 0.000053679 0.000208457 39 6 0.000589195 -0.000580493 -0.000487762 40 8 -0.001780477 0.001152875 -0.002533496 41 8 0.000627889 -0.001309762 0.000236889 42 6 0.000051584 -0.000802738 0.000439711 43 1 -0.000042810 0.000163170 -0.000096950 44 1 -0.000082546 0.000093479 -0.000006548 45 1 -0.000017313 0.000077619 -0.000041934 46 6 -0.001721410 0.001336908 0.000665354 47 6 -0.000859856 -0.000733681 0.000235966 48 6 0.000579582 0.000659854 -0.000399434 49 6 0.001391845 0.000687090 0.000226263 50 6 -0.002033506 -0.001154798 0.000946840 51 1 -0.000360223 0.000228415 -0.000293429 52 1 0.000583679 0.000056859 0.000089000 53 1 0.000410246 -0.000816131 0.000089909 54 1 0.000143004 0.000793230 -0.000215102 55 1 0.000316649 -0.000172665 -0.000484675 56 8 -0.000081969 -0.000874042 -0.000439142 57 8 -0.001113397 0.000700981 -0.001567687 58 1 0.000469174 -0.000539527 0.001242311 59 8 -0.003114889 0.000188341 -0.000222436 60 1 0.002343509 -0.000278072 0.000623971 61 8 0.000333937 -0.001054687 -0.000183372 62 1 0.000234886 -0.000201780 -0.000334010 63 6 0.001269236 -0.002484313 -0.000729277 64 8 -0.000859893 0.001943979 0.000503687 65 8 -0.000396749 0.001133574 -0.000176394 66 6 0.000654506 -0.001762190 0.000535937 67 1 0.000288913 0.000161567 0.000097070 68 1 0.000149974 0.000589074 -0.000860608 69 1 -0.000400795 -0.000026795 -0.000275765 70 19 -0.001714974 0.001178577 0.001430317 ------------------------------------------------------------------- Cartesian Forces: Max 0.003400285 RMS 0.000932713 Leave Link 716 at Thu Oct 23 00:36:58 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007630193 RMS 0.001193951 Search for a local minimum. Step number 38 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11940D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 37 38 DE= -2.44D-03 DEPred=-2.50D-03 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 8.71D-01 DXNew= 3.6116D+00 2.6130D+00 Trust test= 9.78D-01 RLast= 8.71D-01 DXMaxT set to 2.61D+00 ITU= 1 1 1 1 0 0 1 1 1 1 0 1 1 1 0 0 -1 1 0 1 ITU= 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.00158 0.00322 0.00428 0.00487 Eigenvalues --- 0.00557 0.00611 0.00767 0.00934 0.01052 Eigenvalues --- 0.01188 0.01330 0.01478 0.01492 0.01540 Eigenvalues --- 0.01552 0.01580 0.01617 0.01659 0.01677 Eigenvalues --- 0.01708 0.01738 0.01829 0.01852 0.02139 Eigenvalues --- 0.02191 0.02355 0.02504 0.02557 0.02826 Eigenvalues --- 0.02932 0.03252 0.03413 0.03608 0.03698 Eigenvalues --- 0.04076 0.04258 0.04433 0.04480 0.04622 Eigenvalues --- 0.04708 0.04760 0.04826 0.04898 0.04960 Eigenvalues --- 0.04991 0.05115 0.05218 0.05257 0.05611 Eigenvalues --- 0.05673 0.05821 0.06039 0.06126 0.06206 Eigenvalues --- 0.06257 0.06486 0.06695 0.06752 0.06876 Eigenvalues --- 0.06971 0.07060 0.07314 0.07442 0.07536 Eigenvalues --- 0.07712 0.07857 0.08413 0.08817 0.09136 Eigenvalues --- 0.09735 0.09812 0.10188 0.10283 0.10395 Eigenvalues --- 0.10673 0.10741 0.10831 0.10918 0.10997 Eigenvalues --- 0.11583 0.11694 0.12257 0.13238 0.14133 Eigenvalues --- 0.15195 0.15337 0.15502 0.15746 0.15822 Eigenvalues --- 0.15892 0.15939 0.15968 0.15984 0.15998 Eigenvalues --- 0.15999 0.16002 0.16012 0.16019 0.16060 Eigenvalues --- 0.16086 0.16156 0.16527 0.16658 0.17243 Eigenvalues --- 0.17538 0.18153 0.18429 0.18562 0.19542 Eigenvalues --- 0.19969 0.20137 0.20837 0.21083 0.21279 Eigenvalues --- 0.21512 0.21813 0.23403 0.23745 0.24227 Eigenvalues --- 0.24482 0.24648 0.24980 0.24991 0.25308 Eigenvalues --- 0.25479 0.25843 0.26238 0.26451 0.26462 Eigenvalues --- 0.26964 0.27035 0.27783 0.27848 0.28812 Eigenvalues --- 0.29212 0.30261 0.30541 0.31140 0.31166 Eigenvalues --- 0.31438 0.31495 0.31559 0.31690 0.31730 Eigenvalues --- 0.31786 0.31825 0.31935 0.31979 0.32048 Eigenvalues --- 0.32087 0.33084 0.33845 0.33979 0.34002 Eigenvalues --- 0.34084 0.34095 0.34205 0.34218 0.34328 Eigenvalues --- 0.34377 0.34401 0.34687 0.35288 0.38522 Eigenvalues --- 0.39238 0.40293 0.41142 0.41529 0.41753 Eigenvalues --- 0.42377 0.42587 0.42915 0.43627 0.43769 Eigenvalues --- 0.44113 0.44448 0.44649 0.44944 0.45135 Eigenvalues --- 0.45362 0.45474 0.46803 0.47622 0.49929 Eigenvalues --- 0.52191 0.52850 0.54940 0.56124 0.56847 Eigenvalues --- 0.57386 0.57490 0.57667 0.57889 0.57993 Eigenvalues --- 0.58305 0.59103 0.71389 0.88938 0.96380 Eigenvalues --- 0.97517 0.98523 2.41415 2.58412 RFO step: Lambda=-2.73586387D-03 EMin= 1.01021109D-03 Quartic linear search produced a step of 0.46973. Iteration 1 RMS(Cart)= 0.13605376 RMS(Int)= 0.00500856 Iteration 2 RMS(Cart)= 0.00860223 RMS(Int)= 0.00092724 Iteration 3 RMS(Cart)= 0.00005846 RMS(Int)= 0.00092611 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00092611 ITry= 1 IFail=0 DXMaxC= 6.62D-01 DCOld= 1.00D+10 DXMaxT= 2.61D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53840 0.00035 0.00005 -0.00113 -0.00107 2.53733 R2 2.59225 -0.00442 0.00338 -0.00255 0.00083 2.59309 R3 2.84188 -0.00026 -0.00088 0.00091 0.00003 2.84191 R4 2.89107 -0.00148 0.00290 0.00629 0.00915 2.90023 R5 2.06837 -0.00035 0.00070 -0.00023 0.00046 2.06884 R6 2.70091 -0.00281 -0.00112 -0.00043 -0.00156 2.69935 R7 2.67495 -0.00331 -0.00142 -0.00311 -0.00453 2.67042 R8 2.90825 0.00197 -0.00360 0.00293 -0.00067 2.90759 R9 2.07909 -0.00023 -0.00057 -0.00147 -0.00204 2.07705 R10 2.66744 0.00141 0.00388 0.00512 0.00900 2.67644 R11 2.84588 0.00168 -0.00002 0.00117 0.00117 2.84706 R12 2.06890 -0.00005 0.00017 -0.00023 -0.00006 2.06884 R13 2.69453 0.00026 -0.00094 -0.00058 -0.00152 2.69301 R14 2.04624 0.00000 -0.00070 0.00014 -0.00056 2.04568 R15 2.69459 -0.00272 -0.00157 -0.00337 -0.00494 2.68964 R16 1.84407 -0.00005 0.00046 0.00076 0.00122 1.84529 R17 1.83250 -0.00022 0.00036 0.00028 0.00064 1.83314 R18 2.52519 -0.00227 0.00396 -0.00477 -0.00080 2.52439 R19 2.30168 0.00209 -0.00144 0.00125 -0.00019 2.30149 R20 2.72837 -0.00160 0.00096 -0.00268 -0.00172 2.72665 R21 2.06047 0.00011 -0.00044 0.00012 -0.00032 2.06015 R22 2.06678 -0.00053 0.00013 -0.00011 0.00003 2.06681 R23 2.06175 0.00045 0.00035 0.00058 0.00093 2.06268 R24 2.89877 -0.00091 -0.00134 0.00182 0.00048 2.89925 R25 2.06555 -0.00018 -0.00036 -0.00097 -0.00133 2.06422 R26 2.71789 0.00089 -0.00068 0.00188 0.00123 2.71912 R27 2.89565 0.00115 0.00066 0.00066 0.00132 2.89697 R28 2.90528 0.00010 -0.00072 -0.00071 -0.00144 2.90384 R29 2.07165 -0.00013 0.00021 -0.00044 -0.00024 2.07141 R30 2.69094 0.00034 -0.00048 0.00093 0.00047 2.69141 R31 2.68009 -0.00153 0.00244 0.00002 0.00246 2.68255 R32 2.94211 0.00034 -0.00131 -0.00063 -0.00196 2.94015 R33 2.08079 -0.00005 0.00028 -0.00006 0.00022 2.08102 R34 2.66884 -0.00041 -0.00029 0.00082 0.00053 2.66937 R35 2.92724 0.00017 0.00103 0.00084 0.00185 2.92909 R36 2.07580 0.00008 -0.00011 -0.00011 -0.00022 2.07557 R37 2.67854 0.00004 0.00046 0.00078 0.00125 2.67979 R38 2.07127 0.00016 0.00019 -0.00091 -0.00073 2.07055 R39 2.70771 -0.00163 0.00430 -0.00061 0.00369 2.71140 R40 1.85938 -0.00013 0.00003 -0.00054 -0.00050 1.85888 R41 1.83333 -0.00004 0.00015 0.00023 0.00038 1.83371 R42 2.50254 0.00098 -0.00192 0.00013 -0.00179 2.50075 R43 2.31216 -0.00120 0.00142 -0.00048 0.00093 2.31309 R44 6.80265 0.00188 0.02175 0.05321 0.07496 6.87761 R45 2.74439 -0.00052 0.00140 0.00062 0.00202 2.74641 R46 2.06230 0.00007 -0.00009 0.00009 0.00000 2.06230 R47 2.06353 0.00005 -0.00031 -0.00015 -0.00046 2.06307 R48 2.05659 0.00002 -0.00009 -0.00006 -0.00015 2.05645 R49 2.90619 -0.00119 0.00203 -0.00136 0.00073 2.90691 R50 2.07866 0.00013 -0.00054 -0.00064 -0.00117 2.07749 R51 2.68787 0.00032 -0.00212 -0.00133 -0.00342 2.68445 R52 2.91160 -0.00120 0.00098 -0.00215 -0.00117 2.91043 R53 2.95549 -0.00093 -0.00181 -0.00491 -0.00675 2.94874 R54 2.06800 0.00000 -0.00013 -0.00027 -0.00040 2.06760 R55 2.66936 0.00000 -0.00148 -0.00085 -0.00228 2.66708 R56 2.67989 -0.00028 0.00168 0.00155 0.00323 2.68312 R57 2.91910 -0.00081 -0.00041 -0.00225 -0.00274 2.91637 R58 2.06880 0.00029 0.00063 0.00119 0.00182 2.07061 R59 2.68922 -0.00051 0.00052 -0.00035 0.00017 2.68939 R60 2.96517 0.00219 -0.00546 0.00116 -0.00432 2.96085 R61 2.06507 -0.00009 0.00040 0.00011 0.00050 2.06557 R62 2.69996 0.00092 -0.00040 0.00126 0.00086 2.70082 R63 2.05300 0.00049 -0.00146 -0.00034 -0.00180 2.05120 R64 1.83919 -0.00019 0.00012 0.00027 0.00039 1.83957 R65 1.83532 0.00010 0.00073 0.00117 0.00190 1.83723 R66 1.84127 -0.00042 0.00060 0.00025 0.00085 1.84212 R67 2.49870 0.00028 -0.00094 -0.00042 -0.00136 2.49734 R68 2.30821 0.00063 0.00021 0.00171 0.00191 2.31013 R69 2.73986 0.00035 -0.00104 0.00137 0.00033 2.74018 R70 2.06009 -0.00004 0.00036 0.00017 0.00053 2.06062 R71 2.05662 0.00077 -0.00063 0.00062 -0.00001 2.05661 R72 2.06059 -0.00017 0.00006 -0.00031 -0.00025 2.06034 A1 2.15153 0.00152 -0.00317 0.00425 0.00093 2.15246 A2 2.22124 0.00354 0.00141 0.00345 0.00487 2.22611 A3 1.89671 -0.00516 0.00113 -0.00925 -0.00810 1.88861 A4 1.95534 -0.00003 0.00797 0.00101 0.00901 1.96435 A5 1.91338 0.00187 -0.01060 0.00502 -0.00576 1.90761 A6 1.99470 -0.00117 -0.00418 -0.00334 -0.00748 1.98722 A7 1.91665 -0.00024 0.00344 -0.00492 -0.00137 1.91528 A8 1.93688 0.00249 0.00040 0.00137 0.00175 1.93863 A9 1.73397 -0.00320 0.00214 0.00070 0.00276 1.73674 A10 1.89088 -0.00127 -0.00358 0.00410 0.00026 1.89114 A11 1.92252 0.00020 0.00936 -0.00349 0.00593 1.92845 A12 1.93622 -0.00003 -0.00743 0.00490 -0.00256 1.93366 A13 1.87703 0.00110 0.00335 0.00105 0.00443 1.88145 A14 1.86062 0.00110 -0.00345 0.00610 0.00263 1.86325 A15 1.97286 -0.00107 0.00153 -0.01178 -0.01023 1.96263 A16 1.91745 -0.00097 -0.00286 0.00139 -0.00156 1.91589 A17 1.86116 -0.00018 0.00117 -0.00096 0.00023 1.86140 A18 1.94649 0.00075 0.00140 0.00054 0.00196 1.94845 A19 1.90084 0.00043 -0.00141 -0.00147 -0.00284 1.89800 A20 1.97576 0.00034 0.00161 0.00296 0.00459 1.98035 A21 1.85710 -0.00038 0.00012 -0.00291 -0.00281 1.85429 A22 2.11262 -0.00105 0.00064 -0.00180 -0.00133 2.11129 A23 2.10198 0.00022 0.00237 0.00150 0.00387 2.10585 A24 2.06523 0.00083 -0.00376 0.00042 -0.00334 2.06189 A25 2.07020 -0.00039 -0.00191 0.00460 0.00251 2.07271 A26 2.14803 0.00763 0.00175 0.00259 0.00433 2.15237 A27 1.90881 0.00069 -0.01016 -0.00363 -0.01379 1.89502 A28 1.89603 -0.00022 0.00094 0.00013 0.00107 1.89710 A29 2.12658 -0.00018 0.00501 -0.00357 0.00143 2.12802 A30 2.07322 -0.00152 -0.00292 -0.00148 -0.00440 2.06883 A31 2.08138 0.00175 -0.00212 0.00529 0.00317 2.08455 A32 2.16573 0.00049 0.00011 0.00249 0.00260 2.16833 A33 1.83757 0.00035 -0.00438 0.00398 -0.00040 1.83716 A34 1.91990 -0.00040 0.00793 -0.00432 0.00361 1.92351 A35 1.94677 0.00005 -0.00063 -0.00021 -0.00085 1.94591 A36 1.90629 0.00020 -0.00291 0.00210 -0.00080 1.90548 A37 1.92174 0.00003 -0.00098 -0.00071 -0.00170 1.92003 A38 1.92926 -0.00020 0.00074 -0.00060 0.00011 1.92937 A39 1.91637 0.00186 0.00040 -0.00200 -0.00165 1.91472 A40 1.89169 -0.00072 -0.00153 0.00458 0.00303 1.89472 A41 2.02207 -0.00431 -0.00230 -0.00703 -0.00933 2.01274 A42 1.92808 -0.00131 0.00272 -0.00130 0.00143 1.92951 A43 1.90876 0.00042 0.00112 -0.00352 -0.00246 1.90630 A44 1.79283 0.00410 -0.00021 0.01018 0.00999 1.80283 A45 1.90275 -0.00113 -0.00119 -0.00034 -0.00153 1.90123 A46 1.94571 0.00251 -0.00432 0.00490 0.00052 1.94623 A47 1.94905 -0.00018 0.00081 -0.00257 -0.00173 1.94732 A48 1.90274 -0.00071 0.00165 0.00060 0.00224 1.90497 A49 1.83474 0.00097 -0.00156 0.00413 0.00256 1.83730 A50 1.92498 -0.00159 0.00478 -0.00666 -0.00185 1.92313 A51 1.92743 -0.00101 -0.00366 0.00084 -0.00289 1.92454 A52 1.87341 -0.00008 0.00119 -0.00100 0.00022 1.87363 A53 1.94256 0.00105 -0.00070 0.00350 0.00280 1.94536 A54 1.88588 0.00054 0.00116 -0.00045 0.00075 1.88663 A55 1.87824 0.00018 -0.00128 0.00006 -0.00122 1.87701 A56 1.95597 -0.00072 0.00327 -0.00303 0.00022 1.95619 A57 1.94742 -0.00066 -0.00063 0.00427 0.00352 1.95094 A58 1.84734 0.00008 0.00093 -0.00257 -0.00163 1.84571 A59 1.97099 0.00012 0.00052 0.00104 0.00161 1.97260 A60 1.87578 0.00000 -0.00298 -0.00143 -0.00437 1.87141 A61 1.87178 0.00056 0.00083 -0.00139 -0.00053 1.87125 A62 1.94939 -0.00014 0.00113 0.00005 0.00116 1.95055 A63 1.82460 -0.00439 -0.00400 -0.00041 -0.00440 1.82019 A64 1.96811 0.00124 0.00407 -0.00027 0.00383 1.97194 A65 1.94150 0.00126 0.00100 -0.00172 -0.00072 1.94078 A66 1.85283 0.00265 -0.00099 0.00572 0.00466 1.85749 A67 1.95229 -0.00035 0.00308 -0.00131 0.00182 1.95411 A68 1.92118 -0.00051 -0.00311 -0.00164 -0.00473 1.91645 A69 2.03203 -0.00109 0.00027 0.00169 0.00190 2.03393 A70 2.12759 -0.00391 0.00278 -0.01027 -0.00749 2.12010 A71 1.89751 -0.00217 0.00438 -0.00082 0.00356 1.90108 A72 1.89148 0.00035 -0.00114 0.00115 0.00001 1.89149 A73 1.92053 0.00139 -0.00053 0.00052 -0.00469 1.91584 A74 2.19149 -0.00080 -0.00191 0.00162 -0.00306 2.18843 A75 1.45023 0.00137 -0.00583 -0.00947 -0.01749 1.43274 A76 2.16942 -0.00051 0.00263 -0.00224 0.00775 2.17717 A77 2.47476 0.00127 0.07975 0.06951 0.14888 2.62363 A78 0.92310 -0.00218 -0.04583 -0.03256 -0.06587 0.85724 A79 2.04156 -0.00032 0.00108 -0.00092 0.00017 2.04172 A80 1.91804 0.00023 -0.00059 0.00020 -0.00038 1.91766 A81 1.91550 0.00005 -0.00139 -0.00099 -0.00238 1.91312 A82 1.83351 0.00010 -0.00055 0.00063 0.00008 1.83359 A83 1.91834 -0.00018 0.00134 -0.00033 0.00101 1.91935 A84 1.94010 -0.00012 0.00055 0.00003 0.00058 1.94068 A85 1.93673 -0.00007 0.00049 0.00047 0.00097 1.93770 A86 1.90716 -0.00008 -0.00282 -0.00620 -0.00912 1.89804 A87 1.89313 -0.00110 0.00462 -0.00375 0.00083 1.89396 A88 1.94455 0.00149 -0.00741 -0.00096 -0.00837 1.93617 A89 1.92386 0.00053 0.00100 0.00436 0.00534 1.92920 A90 1.84239 -0.00066 0.00003 -0.00476 -0.00492 1.83747 A91 1.95230 -0.00013 0.00433 0.01110 0.01553 1.96782 A92 1.94052 -0.00024 0.00021 0.00026 0.00055 1.94107 A93 1.96026 0.00064 0.00020 -0.00362 -0.00367 1.95659 A94 1.93809 -0.00007 0.00081 0.00059 0.00142 1.93952 A95 1.82310 0.00027 0.00109 0.00436 0.00550 1.82860 A96 1.93675 0.00022 0.00041 0.00004 0.00043 1.93718 A97 1.86075 -0.00081 -0.00284 -0.00156 -0.00428 1.85647 A98 1.95522 -0.00090 0.00023 -0.00834 -0.00855 1.94667 A99 1.89928 0.00040 -0.00118 0.00220 0.00111 1.90039 A100 1.95579 0.00007 -0.00117 -0.00103 -0.00234 1.95345 A101 1.85824 -0.00006 0.00152 0.00134 0.00303 1.86127 A102 1.92073 0.00063 -0.00759 -0.00500 -0.01257 1.90816 A103 1.86981 -0.00011 0.00892 0.01206 0.02097 1.89077 A104 1.97908 -0.00004 -0.00450 -0.00470 -0.00951 1.96957 A105 1.86347 0.00006 0.00101 -0.00051 0.00054 1.86401 A106 1.91455 -0.00071 0.00211 -0.00081 0.00136 1.91591 A107 1.90692 0.00002 -0.00190 0.00052 -0.00130 1.90562 A108 1.93303 0.00113 -0.00126 0.00477 0.00358 1.93661 A109 1.86182 -0.00053 0.00528 0.00086 0.00607 1.86790 A110 1.85814 -0.00092 0.00247 -0.00008 0.00248 1.86062 A111 1.89677 0.00106 -0.00266 0.00717 0.00453 1.90130 A112 1.92135 0.00011 -0.00166 -0.00116 -0.00286 1.91849 A113 1.91637 0.00021 0.00121 -0.00271 -0.00172 1.91465 A114 1.93190 -0.00016 -0.00015 -0.00320 -0.00331 1.92858 A115 1.93738 -0.00030 0.00081 0.00015 0.00104 1.93842 A116 1.97223 0.00026 0.00262 0.00197 0.00434 1.97657 A117 1.89852 -0.00002 0.00225 0.00379 0.00604 1.90456 A118 1.89179 -0.00013 -0.00401 -0.00420 -0.00821 1.88358 A119 1.85896 0.00031 -0.00002 0.00006 0.00004 1.85899 A120 2.12944 -0.00164 0.00966 0.01178 0.02128 2.15072 A121 2.07841 0.00138 -0.00909 -0.01113 -0.02038 2.05803 A122 2.07480 0.00024 -0.00044 -0.00181 -0.00242 2.07237 A123 2.21250 -0.00301 0.00859 0.00521 0.01380 2.22629 A124 1.90803 0.00096 -0.00038 0.00432 0.00394 1.91197 A125 1.95717 -0.00091 0.00076 -0.00211 -0.00135 1.95581 A126 1.82406 -0.00077 0.00052 -0.00524 -0.00473 1.81934 A127 1.91490 0.00037 -0.00052 0.00399 0.00347 1.91837 A128 1.92764 0.00015 -0.00057 -0.00049 -0.00105 1.92659 A129 1.93046 0.00018 0.00021 -0.00085 -0.00064 1.92981 D1 -0.09128 0.00015 -0.01668 0.00163 -0.01505 -0.10632 D2 3.13970 0.00006 -0.00491 0.00002 -0.00481 3.13488 D3 2.85270 -0.00110 -0.02127 -0.01044 -0.03176 2.82093 D4 -0.19952 -0.00118 -0.00951 -0.01204 -0.02153 -0.22105 D5 -0.12085 0.00101 -0.00260 0.01489 0.01227 -0.10858 D6 -3.09675 0.00131 0.00113 0.02400 0.02506 -3.07169 D7 0.64045 0.00088 0.01829 0.06399 0.08230 0.72275 D8 -2.43266 -0.00013 0.01889 0.05956 0.07847 -2.35418 D9 -2.67529 0.00027 0.01384 0.05443 0.06825 -2.60704 D10 0.53479 -0.00074 0.01444 0.05000 0.06442 0.59921 D11 1.06102 0.00050 -0.02131 0.01760 -0.00377 1.05725 D12 -0.98772 -0.00019 -0.02850 0.01591 -0.01264 -1.00036 D13 3.09767 0.00106 -0.03203 0.03017 -0.00189 3.09579 D14 -1.07145 -0.00048 -0.02374 0.01965 -0.00404 -1.07549 D15 -3.12019 -0.00118 -0.03093 0.01796 -0.01291 -3.13310 D16 0.96520 0.00007 -0.03447 0.03222 -0.00216 0.96305 D17 -2.99999 0.00294 -0.01733 0.01753 0.00014 -2.99985 D18 1.23445 0.00224 -0.02452 0.01584 -0.00873 1.22573 D19 -0.96334 0.00350 -0.02806 0.03011 0.00203 -0.96131 D20 0.70927 0.00009 0.02035 -0.02472 -0.00450 0.70477 D21 -1.44612 -0.00096 0.01509 -0.02607 -0.01103 -1.45716 D22 2.80516 -0.00212 0.01239 -0.02616 -0.01384 2.79132 D23 -1.19154 -0.00150 -0.07339 -0.07561 -0.14906 -1.34059 D24 1.04009 -0.00036 -0.06554 -0.07582 -0.14138 0.89871 D25 3.05655 -0.00133 -0.06044 -0.08053 -0.14089 2.91567 D26 0.85926 -0.00015 0.00819 -0.00373 0.00442 0.86368 D27 2.91661 -0.00025 0.00567 -0.00529 0.00035 2.91696 D28 -1.34607 -0.00042 0.00721 -0.00905 -0.00185 -1.34791 D29 2.93695 0.00001 0.01919 -0.00506 0.01409 2.95104 D30 -1.28889 -0.00009 0.01666 -0.00662 0.01002 -1.27886 D31 0.73162 -0.00026 0.01821 -0.01038 0.00782 0.73945 D32 -1.22558 -0.00004 0.02092 -0.01502 0.00586 -1.21972 D33 0.83176 -0.00014 0.01839 -0.01658 0.00180 0.83356 D34 2.85227 -0.00031 0.01994 -0.02034 -0.00040 2.85187 D35 0.95731 0.00046 0.11170 0.05800 0.16977 1.12708 D36 3.01248 -0.00043 0.10114 0.06914 0.17024 -3.10046 D37 -1.21214 0.00101 0.10390 0.06769 0.17156 -1.04057 D38 -0.30994 -0.00089 0.01239 -0.00691 0.00548 -0.30446 D39 2.74411 -0.00083 0.00108 -0.00528 -0.00415 2.73997 D40 -2.34250 -0.00038 0.01341 -0.00569 0.00769 -2.33481 D41 0.71155 -0.00032 0.00210 -0.00406 -0.00193 0.70962 D42 1.87874 -0.00040 0.01321 -0.00289 0.01029 1.88903 D43 -1.35039 -0.00034 0.00190 -0.00126 0.00066 -1.34973 D44 1.61581 -0.00010 -0.02005 -0.01288 -0.03297 1.58285 D45 -0.55717 0.00033 -0.01859 -0.01746 -0.03601 -0.59318 D46 -2.64437 -0.00016 -0.01786 -0.01544 -0.03331 -2.67768 D47 2.78728 -0.00417 0.00493 -0.01640 -0.01141 2.77587 D48 -1.49095 -0.00298 0.00341 -0.00997 -0.00662 -1.49756 D49 0.67724 -0.00175 0.00313 -0.01366 -0.01053 0.66671 D50 0.35816 -0.00064 -0.03052 -0.03482 -0.06535 0.29281 D51 -2.85222 0.00025 -0.03116 -0.03063 -0.06178 -2.91400 D52 2.52234 -0.00016 0.05227 0.03309 0.08538 2.60771 D53 -1.70902 0.00007 0.05043 0.03560 0.08601 -1.62301 D54 0.43827 -0.00044 0.05648 0.03164 0.08812 0.52639 D55 2.94930 0.00031 0.00489 0.01794 0.02281 2.97211 D56 0.86486 -0.00023 0.00264 0.01579 0.01842 0.88328 D57 -1.23103 -0.00108 0.00529 0.01491 0.02019 -1.21083 D58 0.84174 0.00123 0.00227 0.01791 0.02018 0.86192 D59 -1.24270 0.00070 0.00002 0.01576 0.01579 -1.22690 D60 2.94460 -0.00015 0.00267 0.01488 0.01757 2.96217 D61 -1.16135 -0.00089 0.00497 0.00610 0.01107 -1.15028 D62 3.03740 -0.00143 0.00271 0.00396 0.00668 3.04408 D63 0.94151 -0.00228 0.00537 0.00308 0.00846 0.94996 D64 0.74046 0.00019 -0.00091 -0.00159 -0.00256 0.73790 D65 -1.35983 -0.00084 -0.00208 -0.00122 -0.00330 -1.36313 D66 2.88904 -0.00292 -0.00445 -0.00199 -0.00644 2.88260 D67 -2.44996 0.00086 0.07851 0.09107 0.16882 -2.28113 D68 0.75295 -0.00071 0.07513 0.09294 0.16856 0.92151 D69 1.33789 -0.00154 -0.00587 0.01859 0.01289 1.35079 D70 -0.27350 0.00042 0.07822 0.08008 0.15758 -0.11592 D71 2.92941 -0.00114 0.07484 0.08195 0.15732 3.08673 D72 -2.76883 -0.00198 -0.00616 0.00760 0.00165 -2.76718 D73 1.77458 0.00121 0.08172 0.08227 0.16328 1.93787 D74 -1.30570 -0.00036 0.07834 0.08414 0.16302 -1.14268 D75 -0.72075 -0.00119 -0.00266 0.00979 0.00736 -0.71340 D76 1.08613 0.00029 -0.01359 0.01084 -0.00273 1.08340 D77 -0.96578 0.00024 -0.01368 0.01150 -0.00218 -0.96796 D78 -3.11200 0.00053 -0.01809 0.01374 -0.00436 -3.11636 D79 -1.01529 0.00033 -0.01211 0.00723 -0.00484 -1.02014 D80 -3.06721 0.00029 -0.01220 0.00788 -0.00429 -3.07150 D81 1.06976 0.00057 -0.01661 0.01013 -0.00647 1.06329 D82 3.10578 0.00068 -0.01575 0.01420 -0.00153 3.10425 D83 1.05387 0.00064 -0.01584 0.01485 -0.00098 1.05289 D84 -1.09235 0.00092 -0.02025 0.01710 -0.00316 -1.09551 D85 0.38318 -0.00126 0.00701 -0.00812 -0.00111 0.38207 D86 -1.71826 -0.00096 0.01015 -0.01118 -0.00101 -1.71927 D87 2.55884 -0.00085 0.00848 -0.01280 -0.00433 2.55451 D88 1.89153 0.00117 0.01469 0.00610 0.02078 1.91231 D89 -2.33082 0.00030 0.01276 0.00682 0.01958 -2.31125 D90 -0.28221 -0.00078 0.01619 0.00652 0.02271 -0.25950 D91 0.46648 0.00083 0.01097 0.00563 0.01659 0.48307 D92 2.50170 0.00054 0.00763 0.00463 0.01224 2.51394 D93 -1.64353 0.00050 0.00998 0.00357 0.01354 -1.62999 D94 2.51070 0.00049 0.01105 0.00463 0.01569 2.52639 D95 -1.73726 0.00020 0.00772 0.00363 0.01134 -1.72593 D96 0.40069 0.00016 0.01006 0.00258 0.01264 0.41333 D97 -1.65706 0.00004 0.01488 0.00079 0.01567 -1.64138 D98 0.37817 -0.00025 0.01155 -0.00021 0.01132 0.38949 D99 2.51612 -0.00030 0.01389 -0.00127 0.01263 2.52874 D100 1.18910 0.00034 -0.00738 -0.00363 -0.01098 1.17813 D101 -2.98000 -0.00015 -0.01317 -0.00043 -0.01363 -2.99363 D102 -0.90903 0.00020 -0.01066 -0.00271 -0.01337 -0.92239 D103 -1.40972 0.00161 -0.00148 -0.01807 -0.01956 -1.42928 D104 0.57815 -0.00145 -0.00478 -0.01532 -0.02015 0.55800 D105 2.69415 -0.00056 -0.00342 -0.01436 -0.01782 2.67633 D106 2.85561 0.00186 -0.00049 -0.01644 -0.01692 2.83869 D107 -1.43971 -0.00120 -0.00379 -0.01370 -0.01750 -1.45721 D108 0.67629 -0.00031 -0.00243 -0.01274 -0.01517 0.66112 D109 0.75722 0.00172 -0.00066 -0.01497 -0.01564 0.74158 D110 2.74509 -0.00134 -0.00396 -0.01223 -0.01622 2.72887 D111 -1.42210 -0.00045 -0.00261 -0.01127 -0.01389 -1.43599 D112 -1.28706 -0.00009 0.01347 0.01475 0.02818 -1.25888 D113 2.84363 0.00027 0.01334 0.00966 0.02305 2.86667 D114 0.79275 0.00000 0.01582 0.01220 0.02802 0.82077 D115 2.33383 0.00007 0.01127 0.01200 0.02336 2.35719 D116 -1.88615 0.00037 0.01266 0.01248 0.02504 -1.86111 D117 0.23907 0.00075 0.01090 0.01652 0.02744 0.26651 D118 -3.09982 -0.00235 0.00166 -0.00497 -0.00614 -3.10596 D119 -0.01860 -0.00082 0.00478 -0.00664 -0.00634 -0.02494 D120 -1.26975 0.00295 0.04060 0.02867 0.07658 -1.19318 D121 -0.98928 -0.00002 0.00190 -0.00196 -0.00006 -0.98934 D122 1.12228 -0.00006 0.00231 -0.00287 -0.00056 1.12171 D123 -3.07773 -0.00006 0.00187 -0.00246 -0.00059 -3.07833 D124 -2.89742 0.00053 0.00651 0.01711 0.02356 -2.87386 D125 1.33552 -0.00032 0.00765 0.01008 0.01770 1.35322 D126 -0.80949 0.00002 0.00591 0.01390 0.01978 -0.78971 D127 1.28795 0.00060 0.00418 0.01773 0.02196 1.30991 D128 -0.76230 -0.00025 0.00533 0.01070 0.01611 -0.74619 D129 -2.90731 0.00009 0.00359 0.01451 0.01818 -2.88912 D130 -0.86835 0.00054 0.00037 0.00696 0.00736 -0.86098 D131 -2.91860 -0.00031 0.00152 -0.00008 0.00151 -2.91709 D132 1.21958 0.00003 -0.00022 0.00374 0.00358 1.22316 D133 1.33119 0.00019 -0.01140 0.00244 -0.00909 1.32211 D134 -0.75620 0.00065 -0.01137 0.00971 -0.00163 -0.75783 D135 -2.80035 0.00122 -0.01470 0.00596 -0.00875 -2.80910 D136 2.65881 0.00014 -0.03021 0.04287 0.01257 2.67138 D137 -0.51821 -0.00065 -0.02618 0.00428 -0.02191 -0.54012 D138 -1.55607 0.00044 -0.03758 0.03209 -0.00551 -1.56158 D139 1.55010 -0.00035 -0.03356 -0.00649 -0.03999 1.51011 D140 0.53653 0.00059 -0.03400 0.04053 0.00653 0.54306 D141 -2.64049 -0.00020 -0.02997 0.00194 -0.02795 -2.66844 D142 1.65168 -0.00019 -0.01560 -0.01722 -0.03282 1.61886 D143 -0.39822 0.00016 -0.01686 -0.01531 -0.03217 -0.43039 D144 -2.46274 0.00000 -0.02642 -0.03102 -0.05747 -2.52021 D145 -0.38416 -0.00079 -0.01723 -0.02055 -0.03774 -0.42189 D146 -2.43405 -0.00044 -0.01849 -0.01864 -0.03709 -2.47114 D147 1.78462 -0.00060 -0.02805 -0.03435 -0.06240 1.72222 D148 -2.46595 -0.00013 -0.01432 -0.01655 -0.03082 -2.49677 D149 1.76734 0.00022 -0.01558 -0.01463 -0.03017 1.73717 D150 -0.29718 0.00006 -0.02514 -0.03034 -0.05548 -0.35266 D151 -0.68778 -0.00006 0.01664 0.00387 0.02056 -0.66721 D152 -2.79281 -0.00029 0.01559 0.00277 0.01843 -2.77438 D153 1.43870 -0.00031 0.01587 0.00136 0.01728 1.45598 D154 -0.89457 -0.00069 -0.03442 -0.06684 -0.10136 -0.99593 D155 1.27313 -0.00089 -0.03326 -0.06604 -0.09930 1.17383 D156 -3.03503 -0.00090 -0.03332 -0.06174 -0.09495 -3.12997 D157 0.84079 0.00039 0.01288 0.03141 0.04426 0.88506 D158 2.94176 0.00042 0.00846 0.02888 0.03734 2.97910 D159 -1.33037 -0.00052 0.01621 0.02921 0.04545 -1.28492 D160 2.91509 0.00033 0.01251 0.03025 0.04270 2.95780 D161 -1.26712 0.00037 0.00809 0.02772 0.03578 -1.23135 D162 0.74393 -0.00058 0.01584 0.02805 0.04389 0.78782 D163 -1.34738 0.00049 0.02007 0.04266 0.06265 -1.28473 D164 0.75359 0.00052 0.01565 0.04013 0.05572 0.80931 D165 2.76464 -0.00042 0.02340 0.04046 0.06384 2.82848 D166 -0.32373 0.00179 0.07873 0.13043 0.20930 -0.11443 D167 1.86412 0.00113 0.07231 0.11501 0.18727 2.05139 D168 -2.40565 0.00133 0.07521 0.12065 0.19578 -2.20988 D169 -2.28418 0.00049 -0.00925 -0.02637 -0.03556 -2.31974 D170 -0.25817 0.00010 -0.00713 -0.02390 -0.03097 -0.28914 D171 1.88360 -0.00015 -0.00596 -0.02971 -0.03564 1.84796 D172 1.92285 0.00043 -0.00629 -0.02308 -0.02935 1.89350 D173 -2.33433 0.00004 -0.00417 -0.02061 -0.02476 -2.35909 D174 -0.19256 -0.00021 -0.00300 -0.02642 -0.02942 -0.22199 D175 -0.12306 0.00040 -0.01084 -0.02725 -0.03809 -0.16115 D176 1.90294 0.00001 -0.00872 -0.02479 -0.03350 1.86944 D177 -2.23847 -0.00024 -0.00755 -0.03060 -0.03817 -2.27664 D178 1.67218 0.00023 0.01911 -0.00238 0.01658 1.68876 D179 -0.52550 -0.00001 0.02428 0.00085 0.02527 -0.50023 D180 -2.59891 -0.00034 0.02410 -0.00292 0.02118 -2.57772 D181 0.16233 -0.00009 -0.01612 -0.01477 -0.03099 0.13133 D182 -2.94391 0.00067 -0.01992 0.02392 0.00410 -2.93981 D183 -1.53253 0.00014 0.04326 0.05627 0.09953 -1.43300 D184 0.59520 0.00067 0.04285 0.06294 0.10579 0.70099 D185 2.68703 -0.00008 0.04383 0.05756 0.10140 2.78843 Item Value Threshold Converged? Maximum Force 0.007630 0.000450 NO RMS Force 0.001194 0.000300 NO Maximum Displacement 0.662204 0.001800 NO RMS Displacement 0.136417 0.001200 NO Predicted change in Energy=-2.179666D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:36:58 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 -4.123298 0.453943 1.678774 2 6 0 -3.111904 -0.906960 -0.034238 3 6 0 -4.225560 -0.383340 -0.951297 4 6 0 -5.547901 -0.398226 -0.164803 5 6 0 -5.352885 0.267206 1.172734 6 1 0 -4.346253 -1.040601 -1.823952 7 1 0 -6.266184 0.187302 -0.747709 8 1 0 -6.223051 0.672947 1.672791 9 1 0 -3.293917 -1.932142 0.304022 10 8 0 -2.984585 -0.041751 1.095199 11 8 0 -1.814214 -0.773987 -0.577599 12 8 0 -3.983539 0.963177 -1.317700 13 1 0 -3.167116 0.998180 -1.852254 14 8 0 -6.088661 -1.713369 -0.070862 15 1 0 -5.749564 -2.132116 0.735782 16 6 0 -3.716218 1.404794 2.770469 17 8 0 -4.460106 1.583239 3.865586 18 8 0 -2.712430 2.076226 2.612803 19 6 0 -5.501741 0.681903 4.295118 20 1 0 -5.516688 0.758001 5.382542 21 1 0 -6.468471 1.005527 3.899017 22 1 0 -5.289738 -0.346067 3.995525 23 6 0 -0.155281 -0.831647 -2.221423 24 6 0 0.981127 -1.210579 -0.101298 25 6 0 0.801912 -2.677185 -0.523466 26 6 0 -0.655718 -2.924246 -1.008216 27 6 0 -1.296219 -1.635916 -1.584840 28 1 0 0.418689 -1.474521 -2.892596 29 1 0 0.975856 -3.299273 0.368413 30 1 0 -0.577496 -3.645669 -1.832713 31 1 0 -2.068586 -1.900345 -2.315629 32 1 0 0.310774 -0.998075 0.739534 33 8 0 0.684894 -0.319067 -1.171760 34 8 0 2.289327 -0.965675 0.392407 35 8 0 1.667697 -3.018593 -1.586111 36 1 0 2.595536 -3.000964 -1.259887 37 8 0 -1.510579 -3.393344 0.021403 38 1 0 -1.271750 -4.312125 0.222380 39 6 0 -0.585273 0.430982 -2.977070 40 8 0 -0.022001 0.449693 -4.174403 41 8 0 -1.287258 1.324692 -2.522362 42 6 0 -0.288927 1.607967 -5.010665 43 1 0 -1.365185 1.727777 -5.145938 44 1 0 0.129938 2.501475 -4.543685 45 1 0 0.204992 1.393712 -5.956379 46 6 0 3.889621 0.782256 0.657500 47 6 0 6.009818 -0.259192 0.770788 48 6 0 5.760032 -0.619205 -0.726832 49 6 0 4.322059 -1.131316 -0.954159 50 6 0 3.234546 -0.180128 -0.347972 51 1 0 4.407136 1.576491 0.100762 52 1 0 6.432724 -1.435669 -1.012266 53 1 0 4.177917 -1.198586 -2.035576 54 1 0 2.723408 0.375211 -1.128055 55 1 0 6.430793 -1.108462 1.317262 56 8 0 4.811437 0.047591 1.450271 57 8 0 6.841677 0.885241 0.890131 58 1 0 7.680028 0.720157 0.423721 59 8 0 6.007841 0.486671 -1.587664 60 1 0 6.182121 1.265164 -1.031980 61 8 0 4.192002 -2.455185 -0.431569 62 1 0 3.807241 -2.364747 0.459513 63 6 0 2.823584 1.506301 1.500908 64 8 0 3.051580 1.961953 2.720278 65 8 0 1.738699 1.729191 0.983447 66 6 0 4.319925 2.015560 3.421028 67 1 0 4.533131 1.042482 3.864544 68 1 0 5.136862 2.311218 2.765572 69 1 0 4.164512 2.762215 4.200175 70 19 0 -0.872059 1.748352 0.403473 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1331281 0.0551342 0.0476126 Leave Link 202 at Thu Oct 23 00:36:58 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5855.9515109803 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 23 00:36:58 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.51D-04 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= 646 647 648 648 648 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:37:00 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:37:00 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_input0081-185347/Gau-62841.chk" B after Tr= 0.012263 0.002169 0.013395 Rot= 0.999997 -0.002200 -0.000525 0.000417 Ang= -0.26 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= -2771.81921572771 Leave Link 401 at Thu Oct 23 00:37:11 2014, MaxMem= 1048576000 cpu: 91.1 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.90476216736 DIIS: error= 4.97D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.90476216736 IErMin= 1 ErrMin= 4.97D-03 ErrMax= 4.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-02 BMatP= 4.42D-02 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.97D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.916 Goal= None Shift= 0.000 GapD= 0.916 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.50D-04 MaxDP=3.46D-02 OVMax= 3.76D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.49D-04 CP: 9.99D-01 E= -2771.98754109693 Delta-E= -0.082778929569 Rises=F Damp=F DIIS: error= 7.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.98754109693 IErMin= 2 ErrMin= 7.01D-04 ErrMax= 7.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 4.42D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.01D-03 Coeff-Com: -0.475D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.472D-01 0.105D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=8.91D-03 DE=-8.28D-02 OVMax= 2.23D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.25D-04 CP: 9.99D-01 1.06D+00 E= -2771.98684049557 Delta-E= 0.000700601360 Rises=F Damp=F DIIS: error= 9.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.98754109693 IErMin= 2 ErrMin= 7.01D-04 ErrMax= 9.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-03 BMatP= 1.20D-03 IDIUse=3 WtCom= 2.49D-01 WtEn= 7.51D-01 Coeff-Com: -0.511D-01 0.665D+00 0.386D+00 Coeff-En: 0.000D+00 0.610D+00 0.390D+00 Coeff: -0.127D-01 0.624D+00 0.389D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=8.18D-05 MaxDP=7.32D-03 DE= 7.01D-04 OVMax= 1.85D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.25D-05 CP: 9.99D-01 1.08D+00 4.08D-01 E= -2771.98898611323 Delta-E= -0.002145617666 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.98898611323 IErMin= 4 ErrMin= 1.92D-04 ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-04 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: -0.192D-01 0.202D+00 0.209D+00 0.609D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.192D-01 0.201D+00 0.208D+00 0.609D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=2.30D-03 DE=-2.15D-03 OVMax= 5.51D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 9.99D-01 1.09D+00 4.86D-01 7.21D-01 E= -2771.98906694211 Delta-E= -0.000080828879 Rises=F Damp=F DIIS: error= 8.72D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.98906694211 IErMin= 5 ErrMin= 8.72D-05 ErrMax= 8.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-05 BMatP= 1.13D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-02 0.465D-01 0.874D-01 0.406D+00 0.466D+00 Coeff: -0.579D-02 0.465D-01 0.874D-01 0.406D+00 0.466D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=7.41D-06 MaxDP=5.37D-04 DE=-8.08D-05 OVMax= 1.54D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.00D-06 CP: 9.99D-01 1.09D+00 4.85D-01 8.19D-01 5.95D-01 E= -2771.98908709138 Delta-E= -0.000020149264 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.98908709138 IErMin= 6 ErrMin= 1.94D-05 ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 2.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-03-0.392D-02 0.157D-01 0.119D+00 0.222D+00 0.648D+00 Coeff: -0.385D-03-0.392D-02 0.157D-01 0.119D+00 0.222D+00 0.648D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=1.93D-04 DE=-2.01D-05 OVMax= 3.74D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 9.99D-01 1.09D+00 4.89D-01 8.35D-01 6.36D-01 CP: 7.18D-01 E= -2771.98908779492 Delta-E= -0.000000703547 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.98908779492 IErMin= 7 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-07 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D-03-0.827D-02-0.144D-03 0.290D-01 0.875D-01 0.413D+00 Coeff-Com: 0.479D+00 Coeff: 0.422D-03-0.827D-02-0.144D-03 0.290D-01 0.875D-01 0.413D+00 Coeff: 0.479D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=8.55D-07 MaxDP=1.06D-04 DE=-7.04D-07 OVMax= 1.97D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.59D-07 CP: 9.99D-01 1.09D+00 4.89D-01 8.37D-01 6.50D-01 CP: 7.80D-01 6.02D-01 E= -2771.98908802336 Delta-E= -0.000000228440 Rises=F Damp=F DIIS: error= 4.59D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.98908802336 IErMin= 8 ErrMin= 4.59D-06 ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-08 BMatP= 3.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-03-0.476D-02-0.243D-02 0.107D-02 0.223D-01 0.164D+00 Coeff-Com: 0.294D+00 0.526D+00 Coeff: 0.324D-03-0.476D-02-0.243D-02 0.107D-02 0.223D-01 0.164D+00 Coeff: 0.294D+00 0.526D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.99D-07 MaxDP=3.06D-05 DE=-2.28D-07 OVMax= 4.82D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.03D-07 CP: 9.99D-01 1.09D+00 4.89D-01 8.38D-01 6.52D-01 CP: 8.02D-01 6.72D-01 7.00D-01 E= -2771.98908805083 Delta-E= -0.000000027465 Rises=F Damp=F DIIS: error= 9.70D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.98908805083 IErMin= 9 ErrMin= 9.70D-07 ErrMax= 9.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-09 BMatP= 3.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.922D-04-0.107D-02-0.115D-02-0.363D-02-0.201D-02 0.201D-01 Coeff-Com: 0.732D-01 0.261D+00 0.653D+00 Coeff: 0.922D-04-0.107D-02-0.115D-02-0.363D-02-0.201D-02 0.201D-01 Coeff: 0.732D-01 0.261D+00 0.653D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=9.74D-08 MaxDP=1.05D-05 DE=-2.75D-08 OVMax= 1.12D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.03D-08 CP: 9.99D-01 1.09D+00 4.89D-01 8.38D-01 6.52D-01 CP: 8.07D-01 6.89D-01 7.70D-01 7.98D-01 E= -2771.98908805310 Delta-E= -0.000000002274 Rises=F Damp=F DIIS: error= 3.78D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.98908805310 IErMin=10 ErrMin= 3.78D-07 ErrMax= 3.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-10 BMatP= 2.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-04-0.141D-04-0.337D-03-0.206D-02-0.364D-02-0.738D-02 Coeff-Com: 0.746D-02 0.853D-01 0.362D+00 0.559D+00 Coeff: 0.126D-04-0.141D-04-0.337D-03-0.206D-02-0.364D-02-0.738D-02 Coeff: 0.746D-02 0.853D-01 0.362D+00 0.559D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.79D-08 MaxDP=3.69D-06 DE=-2.27D-09 OVMax= 6.12D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.56D-08 CP: 9.99D-01 1.09D+00 4.89D-01 8.38D-01 6.53D-01 CP: 8.06D-01 6.92D-01 7.91D-01 8.51D-01 7.01D-01 E= -2771.98908805358 Delta-E= -0.000000000482 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.98908805358 IErMin=11 ErrMin= 2.42D-07 ErrMax= 2.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-11 BMatP= 4.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-05 0.141D-03-0.627D-04-0.831D-03-0.211D-02-0.753D-02 Coeff-Com: -0.519D-02 0.196D-01 0.147D+00 0.360D+00 0.488D+00 Coeff: -0.440D-05 0.141D-03-0.627D-04-0.831D-03-0.211D-02-0.753D-02 Coeff: -0.519D-02 0.196D-01 0.147D+00 0.360D+00 0.488D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=1.33D-06 DE=-4.82D-10 OVMax= 2.85D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.23D-09 CP: 9.99D-01 1.09D+00 4.89D-01 8.38D-01 6.53D-01 CP: 8.06D-01 6.94D-01 7.94D-01 8.64D-01 7.54D-01 CP: 6.01D-01 E= -2771.98908805356 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 7.42D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2771.98908805358 IErMin=12 ErrMin= 7.42D-08 ErrMax= 7.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-12 BMatP= 9.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-05 0.847D-04 0.433D-05-0.228D-03-0.785D-03-0.343D-02 Coeff-Com: -0.397D-02 0.370D-04 0.384D-01 0.138D+00 0.285D+00 0.547D+00 Coeff: -0.415D-05 0.847D-04 0.433D-05-0.228D-03-0.785D-03-0.343D-02 Coeff: -0.397D-02 0.370D-04 0.384D-01 0.138D+00 0.285D+00 0.547D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.82D-09 MaxDP=4.30D-07 DE= 1.82D-11 OVMax= 7.88D-07 SCF Done: E(RB3LYP) = -2771.98908805 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0072 KE= 2.752135382435D+03 PE=-1.819278328103D+04 EE= 6.812707299559D+03 Leave Link 502 at Thu Oct 23 00:40:23 2014, MaxMem= 1048576000 cpu: 1522.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 00:40:23 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 00:40:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 00:41:12 2014, MaxMem= 1048576000 cpu: 391.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.95952640D-01-4.39637316D-01 1.95237086D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001658535 -0.003651994 -0.002459678 2 6 -0.001436706 0.002070665 -0.001675906 3 6 0.000505152 0.000126165 0.001034906 4 6 -0.000748377 0.000237008 0.001192420 5 6 -0.000617868 0.000654256 0.000317055 6 1 0.000974262 -0.000503193 0.000318515 7 1 -0.000153869 -0.000411901 -0.000072644 8 1 0.000153195 0.000587075 0.000681583 9 1 -0.000570311 0.000170579 -0.000905841 10 8 -0.000077659 -0.001559318 0.003078551 11 8 -0.000162606 0.001648664 0.001195632 12 8 0.003662540 -0.001488775 -0.002489956 13 1 -0.000863810 0.000899796 0.000874679 14 8 0.000038182 -0.000891291 -0.000183500 15 1 -0.000242148 0.000495731 -0.000133140 16 6 -0.001819384 0.002801437 0.001149275 17 8 -0.000030408 -0.001235563 -0.001385631 18 8 0.001862188 -0.000298142 -0.000441632 19 6 0.000812395 0.001031849 -0.000361501 20 1 0.000260328 -0.000044553 0.000069946 21 1 0.000596870 -0.000153039 -0.000063530 22 1 -0.000248006 -0.000333806 -0.000600466 23 6 0.000262688 0.003022658 0.001249432 24 6 0.001348151 -0.000597980 -0.000935762 25 6 0.000620828 0.000710890 0.000422254 26 6 -0.000353268 0.000155042 -0.000100572 27 6 -0.000884150 -0.001479418 0.001109481 28 1 0.000535204 0.000208233 0.000195757 29 1 0.000201578 -0.000253663 -0.000218028 30 1 0.000003548 -0.000559075 0.000156832 31 1 -0.000539601 0.000499059 -0.000825595 32 1 -0.000176580 0.000171372 0.000047932 33 8 -0.000446655 -0.000626426 0.001475994 34 8 0.000837689 0.000617335 -0.000929045 35 8 -0.000369429 -0.000940834 -0.000277867 36 1 -0.000223297 0.000463639 0.001031423 37 8 0.000523862 0.000013383 -0.000344140 38 1 -0.000059538 0.000185656 0.000043593 39 6 0.002283619 -0.001026207 0.001929172 40 8 -0.002827488 0.002500105 -0.003833644 41 8 0.000565954 -0.002036080 -0.001455844 42 6 0.000093238 -0.001120516 0.000791534 43 1 -0.000047360 0.000239612 -0.000245160 44 1 -0.000101186 0.000168428 -0.000006712 45 1 -0.000026793 0.000105062 -0.000071239 46 6 -0.002818386 0.001467611 0.000407405 47 6 -0.001957628 -0.000180478 0.000817009 48 6 0.000747227 0.000913793 -0.000687632 49 6 0.001448416 0.001363570 -0.000224476 50 6 -0.002031048 -0.001206679 0.001617235 51 1 0.000072631 -0.000025871 0.000002188 52 1 0.001178489 0.000126698 0.000100112 53 1 0.000063854 -0.001460008 0.000209536 54 1 0.000569403 0.000868404 -0.000456019 55 1 0.000360213 -0.000056632 -0.000446639 56 8 0.000905840 -0.000165747 0.002887705 57 8 -0.000303399 0.001304485 -0.002437046 58 1 0.000537646 -0.001080238 0.001906409 59 8 -0.004526787 -0.000216497 -0.000035276 60 1 0.002914638 -0.000831595 0.000808946 61 8 -0.000096891 -0.000925723 -0.000128506 62 1 0.000606600 -0.000082696 -0.000678097 63 6 0.000896712 0.000069402 -0.004488171 64 8 -0.000872632 0.001658963 0.001836071 65 8 -0.001296783 0.000784002 0.001604238 66 6 -0.000392614 -0.004027896 -0.000081670 67 1 0.000531203 0.000240352 -0.000140297 68 1 0.000484998 0.000242375 -0.001876719 69 1 0.000010198 0.000050173 -0.000507159 70 19 -0.001805406 0.000598313 0.001641923 ------------------------------------------------------------------- Cartesian Forces: Max 0.004526787 RMS 0.001249000 Leave Link 716 at Thu Oct 23 00:41:12 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 0.012111462 RMS 0.001636872 Search for a local minimum. Step number 39 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16369D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 39 DE= -2.40D-03 DEPred=-2.18D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.12D-01 DXNew= 4.3945D+00 2.4373D+00 Trust test= 1.10D+00 RLast= 8.12D-01 DXMaxT set to 2.61D+00 ITU= 1 1 1 1 1 0 0 1 1 1 1 0 1 1 1 0 0 -1 1 0 ITU= 1 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.00151 0.00323 0.00448 0.00489 Eigenvalues --- 0.00579 0.00610 0.00745 0.00880 0.00958 Eigenvalues --- 0.01137 0.01325 0.01475 0.01480 0.01530 Eigenvalues --- 0.01548 0.01578 0.01588 0.01650 0.01660 Eigenvalues --- 0.01709 0.01740 0.01802 0.01843 0.02047 Eigenvalues --- 0.02175 0.02391 0.02495 0.02571 0.02773 Eigenvalues --- 0.02936 0.03269 0.03410 0.03613 0.03705 Eigenvalues --- 0.04051 0.04328 0.04491 0.04554 0.04650 Eigenvalues --- 0.04704 0.04818 0.04878 0.04888 0.04938 Eigenvalues --- 0.05029 0.05150 0.05183 0.05262 0.05619 Eigenvalues --- 0.05696 0.05854 0.06012 0.06148 0.06217 Eigenvalues --- 0.06341 0.06494 0.06621 0.06777 0.06850 Eigenvalues --- 0.06971 0.07063 0.07260 0.07435 0.07517 Eigenvalues --- 0.07700 0.07873 0.08281 0.08759 0.09059 Eigenvalues --- 0.09728 0.09804 0.10154 0.10251 0.10408 Eigenvalues --- 0.10655 0.10733 0.10836 0.10919 0.10949 Eigenvalues --- 0.11454 0.11713 0.12247 0.13094 0.14127 Eigenvalues --- 0.15210 0.15335 0.15434 0.15744 0.15800 Eigenvalues --- 0.15887 0.15938 0.15966 0.15977 0.15986 Eigenvalues --- 0.15999 0.16000 0.16011 0.16021 0.16060 Eigenvalues --- 0.16114 0.16173 0.16482 0.16749 0.17211 Eigenvalues --- 0.17631 0.18023 0.18355 0.18551 0.19432 Eigenvalues --- 0.19527 0.20183 0.20760 0.21042 0.21259 Eigenvalues --- 0.21405 0.22189 0.23516 0.23858 0.24206 Eigenvalues --- 0.24491 0.24613 0.24973 0.25062 0.25281 Eigenvalues --- 0.25651 0.25810 0.26249 0.26325 0.26600 Eigenvalues --- 0.26972 0.27317 0.27832 0.28279 0.28591 Eigenvalues --- 0.29112 0.30456 0.30669 0.31134 0.31180 Eigenvalues --- 0.31456 0.31491 0.31543 0.31696 0.31750 Eigenvalues --- 0.31817 0.31856 0.31939 0.31992 0.32058 Eigenvalues --- 0.32089 0.32976 0.33784 0.33982 0.34003 Eigenvalues --- 0.34062 0.34177 0.34201 0.34218 0.34328 Eigenvalues --- 0.34373 0.34400 0.34548 0.35076 0.38770 Eigenvalues --- 0.39325 0.40303 0.40999 0.41514 0.41805 Eigenvalues --- 0.42365 0.42556 0.42904 0.43647 0.43761 Eigenvalues --- 0.44161 0.44447 0.44676 0.44923 0.45223 Eigenvalues --- 0.45394 0.45672 0.46831 0.47610 0.50020 Eigenvalues --- 0.51616 0.52863 0.54676 0.56059 0.56702 Eigenvalues --- 0.57375 0.57577 0.57606 0.57819 0.57939 Eigenvalues --- 0.58204 0.59517 0.76122 0.92267 0.96128 Eigenvalues --- 0.97356 0.98773 2.31204 2.57911 RFO step: Lambda=-3.89060974D-03 EMin= 8.61153238D-04 Quartic linear search produced a step of 0.70872. Iteration 1 RMS(Cart)= 0.15661261 RMS(Int)= 0.00954241 Iteration 2 RMS(Cart)= 0.01207611 RMS(Int)= 0.00147343 Iteration 3 RMS(Cart)= 0.00039270 RMS(Int)= 0.00142492 Iteration 4 RMS(Cart)= 0.00000253 RMS(Int)= 0.00142492 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00142492 ITry= 1 IFail=0 DXMaxC= 8.66D-01 DCOld= 1.00D+10 DXMaxT= 2.61D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53733 0.00061 -0.00076 -0.00011 -0.00084 2.53649 R2 2.59309 -0.00431 0.00059 -0.00254 -0.00195 2.59114 R3 2.84191 0.00033 0.00002 0.00316 0.00318 2.84509 R4 2.90023 -0.00384 0.00649 -0.00368 0.00279 2.90302 R5 2.06884 -0.00035 0.00033 0.00029 0.00062 2.06946 R6 2.69935 -0.00247 -0.00110 -0.00001 -0.00115 2.69820 R7 2.67042 -0.00406 -0.00321 -0.00480 -0.00801 2.66240 R8 2.90759 0.00184 -0.00047 0.00325 0.00277 2.91036 R9 2.07705 -0.00006 -0.00144 -0.00026 -0.00171 2.07535 R10 2.67644 0.00034 0.00638 0.00479 0.01117 2.68761 R11 2.84706 0.00140 0.00083 0.00006 0.00092 2.84797 R12 2.06884 -0.00008 -0.00004 0.00047 0.00043 2.06927 R13 2.69301 0.00042 -0.00108 -0.00037 -0.00145 2.69156 R14 2.04568 0.00041 -0.00039 0.00067 0.00028 2.04596 R15 2.68964 -0.00179 -0.00350 -0.00047 -0.00398 2.68567 R16 1.84529 -0.00117 0.00087 -0.00180 -0.00093 1.84435 R17 1.83314 -0.00041 0.00046 -0.00106 -0.00061 1.83253 R18 2.52439 -0.00279 -0.00057 -0.00447 -0.00504 2.51935 R19 2.30149 0.00143 -0.00013 0.00044 0.00031 2.30180 R20 2.72665 -0.00163 -0.00122 -0.00625 -0.00747 2.71918 R21 2.06015 0.00006 -0.00023 0.00028 0.00006 2.06021 R22 2.06681 -0.00055 0.00002 -0.00148 -0.00146 2.06535 R23 2.06268 0.00043 0.00066 0.00169 0.00235 2.06503 R24 2.89925 -0.00148 0.00034 0.00157 0.00186 2.90111 R25 2.06422 0.00004 -0.00095 0.00109 0.00014 2.06436 R26 2.71912 -0.00125 0.00087 -0.00121 -0.00031 2.71881 R27 2.89697 0.00067 0.00094 -0.00009 0.00084 2.89782 R28 2.90384 0.00002 -0.00102 -0.00063 -0.00165 2.90219 R29 2.07141 0.00018 -0.00017 0.00146 0.00129 2.07270 R30 2.69141 -0.00037 0.00033 -0.00161 -0.00122 2.69019 R31 2.68255 -0.00238 0.00175 0.00213 0.00387 2.68643 R32 2.94015 0.00026 -0.00139 -0.00249 -0.00387 2.93628 R33 2.08102 0.00000 0.00016 0.00110 0.00126 2.08227 R34 2.66937 -0.00081 0.00037 -0.00135 -0.00097 2.66840 R35 2.92909 0.00018 0.00131 -0.00061 0.00067 2.92977 R36 2.07557 0.00025 -0.00016 0.00129 0.00113 2.07670 R37 2.67979 -0.00056 0.00089 -0.00037 0.00052 2.68030 R38 2.07055 0.00081 -0.00051 0.00214 0.00162 2.07217 R39 2.71140 -0.00262 0.00262 -0.00315 -0.00054 2.71086 R40 1.85888 0.00014 -0.00036 0.00021 -0.00015 1.85873 R41 1.83371 -0.00018 0.00027 -0.00102 -0.00076 1.83295 R42 2.50075 0.00183 -0.00127 0.00259 0.00132 2.50208 R43 2.31309 -0.00235 0.00066 -0.00235 -0.00169 2.31140 R44 6.87761 0.00188 0.05312 0.09142 0.14454 7.02215 R45 2.74641 -0.00074 0.00143 -0.00230 -0.00087 2.74554 R46 2.06230 0.00010 0.00000 0.00045 0.00045 2.06275 R47 2.06307 0.00010 -0.00033 0.00020 -0.00012 2.06295 R48 2.05645 0.00003 -0.00010 0.00027 0.00016 2.05661 R49 2.90691 -0.00148 0.00051 -0.00117 -0.00051 2.90640 R50 2.07749 0.00001 -0.00083 0.00157 0.00074 2.07822 R51 2.68445 0.00172 -0.00242 0.00243 0.00015 2.68460 R52 2.91043 -0.00203 -0.00083 -0.00388 -0.00471 2.90572 R53 2.94874 0.00022 -0.00478 -0.00374 -0.00864 2.94010 R54 2.06760 -0.00004 -0.00029 0.00000 -0.00029 2.06731 R55 2.66708 0.00012 -0.00161 -0.00115 -0.00268 2.66440 R56 2.68312 0.00027 0.00229 0.00203 0.00432 2.68744 R57 2.91637 -0.00079 -0.00194 -0.00474 -0.00684 2.90953 R58 2.07061 0.00060 0.00129 0.00340 0.00469 2.07530 R59 2.68939 -0.00157 0.00012 -0.00382 -0.00370 2.68570 R60 2.96085 0.00167 -0.00306 0.00145 -0.00168 2.95917 R61 2.06557 -0.00013 0.00036 0.00072 0.00107 2.06664 R62 2.70082 0.00059 0.00061 0.00237 0.00298 2.70379 R63 2.05120 0.00050 -0.00128 0.00031 -0.00097 2.05022 R64 1.83957 -0.00027 0.00027 -0.00084 -0.00056 1.83901 R65 1.83723 0.00032 0.00135 0.00127 0.00262 1.83985 R66 1.84212 -0.00087 0.00060 -0.00162 -0.00102 1.84110 R67 2.49734 -0.00139 -0.00096 0.00217 0.00121 2.49855 R68 2.31013 0.00061 0.00136 0.00052 0.00188 2.31201 R69 2.74018 -0.00083 0.00023 -0.00062 -0.00039 2.73979 R70 2.06062 -0.00017 0.00037 -0.00053 -0.00016 2.06046 R71 2.05661 0.00156 -0.00001 0.00197 0.00196 2.05857 R72 2.06034 -0.00033 -0.00018 -0.00036 -0.00054 2.05979 A1 2.15246 0.00167 0.00066 0.00569 0.00622 2.15868 A2 2.22611 0.00126 0.00345 -0.01131 -0.00787 2.21824 A3 1.88861 -0.00306 -0.00574 0.00489 -0.00087 1.88775 A4 1.96435 -0.00043 0.00638 -0.00404 0.00237 1.96672 A5 1.90761 0.00217 -0.00408 0.00976 0.00555 1.91317 A6 1.98722 -0.00252 -0.00530 -0.00902 -0.01433 1.97290 A7 1.91528 0.00018 -0.00097 -0.00093 -0.00188 1.91340 A8 1.93863 0.00333 0.00124 0.00107 0.00227 1.94090 A9 1.73674 -0.00290 0.00196 0.00477 0.00680 1.74354 A10 1.89114 -0.00058 0.00018 0.00575 0.00585 1.89699 A11 1.92845 -0.00027 0.00420 -0.01295 -0.00881 1.91964 A12 1.93366 -0.00103 -0.00182 0.00339 0.00146 1.93513 A13 1.88145 0.00106 0.00314 0.00622 0.00944 1.89089 A14 1.86325 0.00128 0.00186 0.00815 0.00999 1.87324 A15 1.96263 -0.00035 -0.00725 -0.00908 -0.01641 1.94622 A16 1.91589 -0.00129 -0.00111 -0.00181 -0.00297 1.91292 A17 1.86140 0.00002 0.00016 0.00201 0.00217 1.86357 A18 1.94845 0.00069 0.00139 -0.00075 0.00066 1.94911 A19 1.89800 0.00053 -0.00201 0.00263 0.00064 1.89864 A20 1.98035 0.00044 0.00325 0.00179 0.00504 1.98540 A21 1.85429 -0.00037 -0.00199 -0.00374 -0.00573 1.84856 A22 2.11129 -0.00109 -0.00094 -0.00140 -0.00239 2.10890 A23 2.10585 -0.00022 0.00274 -0.00087 0.00188 2.10773 A24 2.06189 0.00131 -0.00237 0.00245 0.00009 2.06199 A25 2.07271 -0.00097 0.00178 0.00117 0.00274 2.07545 A26 2.15237 0.00966 0.00307 0.00533 0.00840 2.16077 A27 1.89502 0.00166 -0.00977 0.00801 -0.00176 1.89326 A28 1.89710 -0.00047 0.00076 -0.00026 0.00050 1.89760 A29 2.12802 -0.00109 0.00102 -0.00111 -0.00013 2.12788 A30 2.06883 -0.00033 -0.00312 0.00458 0.00142 2.07025 A31 2.08455 0.00149 0.00225 -0.00268 -0.00047 2.08408 A32 2.16833 -0.00199 0.00184 -0.00315 -0.00131 2.16702 A33 1.83716 -0.00003 -0.00029 -0.00047 -0.00076 1.83640 A34 1.92351 -0.00037 0.00256 0.00107 0.00362 1.92714 A35 1.94591 0.00007 -0.00060 0.00091 0.00031 1.94622 A36 1.90548 0.00037 -0.00057 0.00131 0.00074 1.90622 A37 1.92003 0.00027 -0.00121 0.00088 -0.00033 1.91970 A38 1.92937 -0.00029 0.00008 -0.00348 -0.00340 1.92597 A39 1.91472 0.00252 -0.00117 0.00482 0.00352 1.91824 A40 1.89472 -0.00180 0.00215 -0.00695 -0.00470 1.89002 A41 2.01274 -0.00448 -0.00661 -0.01821 -0.02478 1.98796 A42 1.92951 -0.00086 0.00101 0.00074 0.00170 1.93121 A43 1.90630 0.00067 -0.00174 0.00176 -0.00021 1.90609 A44 1.80283 0.00394 0.00708 0.01864 0.02574 1.82857 A45 1.90123 -0.00123 -0.00108 -0.00462 -0.00569 1.89554 A46 1.94623 0.00273 0.00037 0.00456 0.00488 1.95111 A47 1.94732 0.00068 -0.00123 0.00127 0.00002 1.94734 A48 1.90497 -0.00101 0.00159 -0.00236 -0.00076 1.90421 A49 1.83730 0.00025 0.00181 -0.00458 -0.00278 1.83452 A50 1.92313 -0.00163 -0.00131 0.00495 0.00365 1.92678 A51 1.92454 -0.00173 -0.00205 -0.00490 -0.00695 1.91760 A52 1.87363 -0.00003 0.00016 0.00089 0.00108 1.87471 A53 1.94536 0.00117 0.00198 0.00253 0.00447 1.94983 A54 1.88663 0.00051 0.00053 0.00216 0.00270 1.88934 A55 1.87701 0.00074 -0.00087 -0.00046 -0.00132 1.87569 A56 1.95619 -0.00073 0.00016 -0.00036 -0.00021 1.95598 A57 1.95094 -0.00132 0.00250 -0.00336 -0.00099 1.94995 A58 1.84571 0.00077 -0.00116 0.00333 0.00215 1.84786 A59 1.97260 -0.00027 0.00114 -0.00084 0.00039 1.97299 A60 1.87141 0.00018 -0.00309 0.00321 0.00018 1.87159 A61 1.87125 0.00094 -0.00038 -0.00269 -0.00307 1.86818 A62 1.95055 -0.00033 0.00082 0.00062 0.00142 1.95197 A63 1.82019 -0.00617 -0.00312 -0.01325 -0.01640 1.80379 A64 1.97194 0.00142 0.00271 0.00180 0.00459 1.97653 A65 1.94078 0.00220 -0.00051 0.00185 0.00127 1.94206 A66 1.85749 0.00348 0.00330 0.00446 0.00764 1.86513 A67 1.95411 -0.00036 0.00129 -0.00073 0.00061 1.95472 A68 1.91645 -0.00073 -0.00335 0.00510 0.00176 1.91821 A69 2.03393 -0.00042 0.00135 -0.00334 -0.00208 2.03185 A70 2.12010 -0.00157 -0.00531 0.00400 -0.00130 2.11880 A71 1.90108 -0.00210 0.00253 -0.00280 -0.00028 1.90080 A72 1.89149 0.00012 0.00001 -0.00011 -0.00010 1.89139 A73 1.91584 0.00321 -0.00332 0.01328 0.00021 1.91605 A74 2.18843 -0.00109 -0.00217 -0.00453 -0.01059 2.17784 A75 1.43274 -0.00139 -0.01239 -0.02095 -0.03913 1.39361 A76 2.17717 -0.00202 0.00549 -0.00609 0.01198 2.18916 A77 2.62363 0.00209 0.10551 0.06509 0.16961 2.79325 A78 0.85724 -0.00020 -0.04668 0.00536 -0.02326 0.83397 A79 2.04172 -0.00022 0.00012 -0.00029 -0.00017 2.04155 A80 1.91766 0.00044 -0.00027 0.00281 0.00254 1.92020 A81 1.91312 0.00010 -0.00169 -0.00003 -0.00172 1.91140 A82 1.83359 0.00010 0.00006 -0.00011 -0.00005 1.83354 A83 1.91935 -0.00026 0.00072 -0.00080 -0.00008 1.91927 A84 1.94068 -0.00024 0.00041 -0.00126 -0.00085 1.93983 A85 1.93770 -0.00010 0.00068 -0.00050 0.00018 1.93788 A86 1.89804 -0.00037 -0.00646 -0.00361 -0.01013 1.88791 A87 1.89396 -0.00030 0.00059 -0.00416 -0.00374 1.89022 A88 1.93617 0.00357 -0.00593 0.00783 0.00192 1.93810 A89 1.92920 0.00044 0.00379 0.00086 0.00464 1.93384 A90 1.83747 -0.00061 -0.00349 -0.00281 -0.00645 1.83102 A91 1.96782 -0.00266 0.01100 0.00184 0.01292 1.98075 A92 1.94107 0.00016 0.00039 0.00087 0.00142 1.94249 A93 1.95659 0.00078 -0.00260 0.00086 -0.00219 1.95440 A94 1.93952 -0.00069 0.00101 0.00019 0.00124 1.94076 A95 1.82860 -0.00010 0.00390 0.00053 0.00453 1.83313 A96 1.93718 -0.00003 0.00030 -0.00623 -0.00599 1.93119 A97 1.85647 -0.00009 -0.00303 0.00380 0.00098 1.85744 A98 1.94667 -0.00030 -0.00606 -0.00807 -0.01497 1.93170 A99 1.90039 0.00026 0.00078 0.00271 0.00370 1.90409 A100 1.95345 -0.00007 -0.00166 -0.00230 -0.00448 1.94896 A101 1.86127 0.00005 0.00215 0.00608 0.00859 1.86986 A102 1.90816 0.00002 -0.00891 -0.01202 -0.02106 1.88710 A103 1.89077 0.00006 0.01486 0.01486 0.02972 1.92049 A104 1.96957 -0.00044 -0.00674 -0.00353 -0.01082 1.95875 A105 1.86401 0.00053 0.00038 0.00689 0.00741 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2.99520 D157 0.88506 0.00001 0.03137 0.02243 0.05380 0.93885 D158 2.97910 0.00035 0.02646 0.02731 0.05378 3.03288 D159 -1.28492 -0.00065 0.03221 0.02258 0.05486 -1.23006 D160 2.95780 0.00018 0.03027 0.02496 0.05513 3.01293 D161 -1.23135 0.00052 0.02535 0.02983 0.05511 -1.17624 D162 0.78782 -0.00048 0.03111 0.02510 0.05619 0.84402 D163 -1.28473 0.00028 0.04440 0.03960 0.08381 -1.20092 D164 0.80931 0.00062 0.03949 0.04447 0.08379 0.89310 D165 2.82848 -0.00037 0.04525 0.03974 0.08487 2.91335 D166 -0.11443 0.00201 0.14834 0.14536 0.29395 0.17953 D167 2.05139 0.00159 0.13272 0.12471 0.25733 2.30873 D168 -2.20988 0.00169 0.13875 0.13364 0.27223 -1.93765 D169 -2.31974 0.00091 -0.02521 -0.01053 -0.03569 -2.35543 D170 -0.28914 0.00023 -0.02195 -0.01304 -0.03498 -0.32412 D171 1.84796 -0.00005 -0.02526 -0.01807 -0.04333 1.80462 D172 1.89350 0.00039 -0.02080 -0.01826 -0.03902 1.85449 D173 -2.35909 -0.00030 -0.01755 -0.02078 -0.03830 -2.39739 D174 -0.22199 -0.00057 -0.02085 -0.02580 -0.04666 -0.26865 D175 -0.16115 0.00062 -0.02700 -0.01345 -0.04048 -0.20163 D176 1.86944 -0.00006 -0.02374 -0.01597 -0.03976 1.82968 D177 -2.27664 -0.00033 -0.02705 -0.02099 -0.04812 -2.32476 D178 1.68876 -0.00020 0.01175 -0.00196 0.00954 1.69830 D179 -0.50023 0.00002 0.01791 0.00187 0.02004 -0.48019 D180 -2.57772 -0.00033 0.01501 0.00170 0.01670 -2.56103 D181 0.13133 -0.00117 -0.02197 -0.00903 -0.03107 0.10026 D182 -2.93981 -0.00172 0.00291 -0.02311 -0.02012 -2.95993 D183 -1.43300 0.00031 0.07054 0.05272 0.12325 -1.30976 D184 0.70099 -0.00021 0.07498 0.05724 0.13216 0.83315 D185 2.78843 -0.00075 0.07187 0.04897 0.12090 2.90934 Item Value Threshold Converged? Maximum Force 0.012111 0.000450 NO RMS Force 0.001637 0.000300 NO Maximum Displacement 0.866313 0.001800 NO RMS Displacement 0.157265 0.001200 NO Predicted change in Energy=-3.178678D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:41:13 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 -4.040420 0.436666 1.683476 2 6 0 -3.099692 -0.878504 -0.104645 3 6 0 -4.166830 -0.220019 -0.992086 4 6 0 -5.499497 -0.188911 -0.220775 5 6 0 -5.273518 0.380251 1.156282 6 1 0 -4.310731 -0.810370 -1.906897 7 1 0 -6.168713 0.479139 -0.772960 8 1 0 -6.115603 0.828924 1.667919 9 1 0 -3.343438 -1.915262 0.150282 10 8 0 -2.934254 -0.116609 1.091533 11 8 0 -1.799679 -0.777025 -0.638144 12 8 0 -3.818111 1.126283 -1.289700 13 1 0 -3.068300 1.120697 -1.914447 14 8 0 -6.135360 -1.463405 -0.217579 15 1 0 -5.819570 -1.966929 0.548664 16 6 0 -3.577560 1.309622 2.819437 17 8 0 -4.284729 1.439286 3.942147 18 8 0 -2.551166 1.950869 2.681635 19 6 0 -5.387270 0.588994 4.305350 20 1 0 -5.403169 0.590957 5.395448 21 1 0 -6.327140 1.002620 3.931098 22 1 0 -5.246427 -0.429633 3.935615 23 6 0 -0.127122 -0.872633 -2.243631 24 6 0 0.978533 -1.199273 -0.101244 25 6 0 0.820621 -2.675792 -0.493097 26 6 0 -0.632051 -2.941520 -0.976280 27 6 0 -1.268911 -1.674813 -1.603573 28 1 0 0.464415 -1.521405 -2.893667 29 1 0 0.998782 -3.278096 0.412249 30 1 0 -0.550888 -3.693862 -1.773193 31 1 0 -2.029700 -1.964226 -2.338318 32 1 0 0.291049 -0.981034 0.725051 33 8 0 0.688837 -0.329575 -1.190418 34 8 0 2.275597 -0.931357 0.415262 35 8 0 1.689871 -3.032476 -1.547176 36 1 0 2.618737 -2.966814 -1.230375 37 8 0 -1.494578 -3.367749 0.065884 38 1 0 -1.243450 -4.269219 0.321034 39 6 0 -0.597704 0.348607 -3.042768 40 8 0 -0.226161 0.226676 -4.307749 41 8 0 -1.207659 1.298203 -2.571289 42 6 0 -0.594904 1.304374 -5.209663 43 1 0 -1.676827 1.448564 -5.196989 44 1 0 -0.092668 2.224039 -4.903546 45 1 0 -0.253441 0.980934 -6.191097 46 6 0 3.869801 0.814380 0.729094 47 6 0 6.000923 -0.218044 0.760955 48 6 0 5.725018 -0.490437 -0.745796 49 6 0 4.301199 -1.040704 -0.946995 50 6 0 3.212711 -0.117028 -0.303453 51 1 0 4.363720 1.633630 0.186579 52 1 0 6.422588 -1.258506 -1.105667 53 1 0 4.128190 -1.104998 -2.024929 54 1 0 2.700337 0.466371 -1.061209 55 1 0 6.427645 -1.097527 1.252075 56 8 0 4.815832 0.059235 1.472715 57 8 0 6.846883 0.912136 0.932701 58 1 0 7.728226 0.713602 0.570950 59 8 0 5.856756 0.690627 -1.525262 60 1 0 6.252933 1.366503 -0.947212 61 8 0 4.221325 -2.373487 -0.432736 62 1 0 3.845374 -2.303783 0.463365 63 6 0 2.810011 1.502462 1.605298 64 8 0 3.019550 1.898389 2.849278 65 8 0 1.734809 1.770450 1.086662 66 6 0 4.269881 1.879036 3.582981 67 1 0 4.512356 0.860528 3.887456 68 1 0 5.085691 2.300394 2.996812 69 1 0 4.066921 2.499779 4.455664 70 19 0 -0.838799 1.694326 0.412560 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1310595 0.0565514 0.0479501 Leave Link 202 at Thu Oct 23 00:41:13 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 5869.1388470479 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 23 00:41:13 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= 9.68D-04 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 Thu Oct 23 00:41:14 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:41:14 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_input0081-185347/Gau-62841.chk" B after Tr= 0.019149 0.002314 0.010587 Rot= 0.999998 -0.001939 -0.000128 -0.000173 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= -2771.82333679581 Leave Link 401 at Thu Oct 23 00:41:26 2014, MaxMem= 1048576000 cpu: 91.3 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.89782882044 DIIS: error= 4.78D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.89782882044 IErMin= 1 ErrMin= 4.78D-03 ErrMax= 4.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-02 BMatP= 4.93D-02 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.78D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.915 Goal= None Shift= 0.000 GapD= 0.915 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.79D-04 MaxDP=4.10D-02 OVMax= 4.55D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.79D-04 CP: 9.99D-01 E= -2771.99094387578 Delta-E= -0.093115055344 Rises=F Damp=F DIIS: error= 8.82D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99094387578 IErMin= 2 ErrMin= 8.82D-04 ErrMax= 8.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-03 BMatP= 4.93D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.82D-03 Coeff-Com: -0.480D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.476D-01 0.105D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=1.07D-02 DE=-9.31D-02 OVMax= 1.37D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.21D-04 CP: 9.99D-01 1.07D+00 E= -2771.99065719019 Delta-E= 0.000286685587 Rises=F Damp=F DIIS: error= 1.00D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99094387578 IErMin= 2 ErrMin= 8.82D-04 ErrMax= 1.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-03 BMatP= 1.27D-03 IDIUse=3 WtCom= 2.40D-01 WtEn= 7.60D-01 Coeff-Com: -0.502D-01 0.646D+00 0.404D+00 Coeff-En: 0.000D+00 0.551D+00 0.449D+00 Coeff: -0.121D-01 0.574D+00 0.438D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.09D-05 MaxDP=9.88D-03 DE= 2.87D-04 OVMax= 1.38D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.73D-05 CP: 9.99D-01 1.09D+00 4.12D-01 E= -2771.99243147124 Delta-E= -0.001774281041 Rises=F Damp=F DIIS: error= 3.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99243147124 IErMin= 4 ErrMin= 3.03D-04 ErrMax= 3.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-04 BMatP= 1.27D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.03D-03 Coeff-Com: -0.199D-01 0.209D+00 0.270D+00 0.540D+00 Coeff-En: 0.000D+00 0.000D+00 0.792D-01 0.921D+00 Coeff: -0.198D-01 0.209D+00 0.270D+00 0.541D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=2.43D-03 DE=-1.77D-03 OVMax= 4.90D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.35D-05 CP: 9.99D-01 1.09D+00 5.19D-01 6.67D-01 E= -2771.99260959368 Delta-E= -0.000178122446 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99260959368 IErMin= 5 ErrMin= 1.56D-04 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-05 BMatP= 2.47D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: -0.642D-02 0.536D-01 0.125D+00 0.357D+00 0.470D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.230D-01 0.977D+00 Coeff: -0.641D-02 0.535D-01 0.125D+00 0.357D+00 0.471D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.00D-06 MaxDP=1.02D-03 DE=-1.78D-04 OVMax= 1.28D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.29D-06 CP: 9.99D-01 1.09D+00 5.25D-01 7.37D-01 6.43D-01 E= -2771.99262942152 Delta-E= -0.000019827843 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99262942152 IErMin= 6 ErrMin= 3.21D-05 ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 2.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-03-0.503D-02 0.219D-01 0.966D-01 0.230D+00 0.657D+00 Coeff: -0.232D-03-0.503D-02 0.219D-01 0.966D-01 0.230D+00 0.657D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=2.41D-04 DE=-1.98D-05 OVMax= 2.82D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.48D-06 CP: 9.99D-01 1.09D+00 5.29D-01 7.55D-01 6.80D-01 CP: 7.28D-01 E= -2771.99263040923 Delta-E= -0.000000987708 Rises=F Damp=F DIIS: error= 8.30D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99263040923 IErMin= 7 ErrMin= 8.30D-06 ErrMax= 8.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 1.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-03-0.802D-02 0.653D-03 0.216D-01 0.857D-01 0.376D+00 Coeff-Com: 0.524D+00 Coeff: 0.445D-03-0.802D-02 0.653D-03 0.216D-01 0.857D-01 0.376D+00 Coeff: 0.524D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.74D-07 MaxDP=7.78D-05 DE=-9.88D-07 OVMax= 1.99D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.87D-07 CP: 9.99D-01 1.09D+00 5.30D-01 7.57D-01 6.97D-01 CP: 7.79D-01 6.28D-01 E= -2771.99263059139 Delta-E= -0.000000182161 Rises=F Damp=F DIIS: error= 4.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99263059139 IErMin= 8 ErrMin= 4.18D-06 ErrMax= 4.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-08 BMatP= 2.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-03-0.462D-02-0.268D-02 0.755D-03 0.233D-01 0.150D+00 Coeff-Com: 0.320D+00 0.513D+00 Coeff: 0.324D-03-0.462D-02-0.268D-02 0.755D-03 0.233D-01 0.150D+00 Coeff: 0.320D+00 0.513D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.38D-07 MaxDP=3.38D-05 DE=-1.82D-07 OVMax= 8.86D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.20D-07 CP: 9.99D-01 1.10D+00 5.30D-01 7.58D-01 6.99D-01 CP: 8.01D-01 7.19D-01 6.83D-01 E= -2771.99263061964 Delta-E= -0.000000028247 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99263061964 IErMin= 9 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-09 BMatP= 3.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.997D-04-0.114D-02-0.164D-02-0.344D-02-0.226D-02 0.188D-01 Coeff-Com: 0.902D-01 0.292D+00 0.607D+00 Coeff: 0.997D-04-0.114D-02-0.164D-02-0.344D-02-0.226D-02 0.188D-01 Coeff: 0.902D-01 0.292D+00 0.607D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=8.89D-06 DE=-2.82D-08 OVMax= 2.36D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.58D-08 CP: 9.99D-01 1.10D+00 5.30D-01 7.58D-01 7.00D-01 CP: 8.05D-01 7.32D-01 7.75D-01 7.33D-01 E= -2771.99263062327 Delta-E= -0.000000003625 Rises=F Damp=F DIIS: error= 4.95D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99263062327 IErMin=10 ErrMin= 4.95D-07 ErrMax= 4.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-10 BMatP= 4.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-05 0.899D-04-0.403D-03-0.166D-02-0.406D-02-0.103D-01 Coeff-Com: 0.190D-02 0.740D-01 0.300D+00 0.641D+00 Coeff: 0.437D-05 0.899D-04-0.403D-03-0.166D-02-0.406D-02-0.103D-01 Coeff: 0.190D-02 0.740D-01 0.300D+00 0.641D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.56D-08 MaxDP=2.94D-06 DE=-3.63D-09 OVMax= 4.02D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.32D-08 CP: 9.99D-01 1.10D+00 5.30D-01 7.58D-01 7.00D-01 CP: 8.05D-01 7.38D-01 7.92D-01 8.01D-01 7.80D-01 E= -2771.99263062381 Delta-E= -0.000000000542 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.99263062381 IErMin=11 ErrMin= 2.03D-07 ErrMax= 2.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-11 BMatP= 3.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-05 0.159D-03-0.992D-04-0.707D-03-0.225D-02-0.787D-02 Coeff-Com: -0.662D-02 0.182D-01 0.129D+00 0.388D+00 0.483D+00 Coeff: -0.618D-05 0.159D-03-0.992D-04-0.707D-03-0.225D-02-0.787D-02 Coeff: -0.662D-02 0.182D-01 0.129D+00 0.388D+00 0.483D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=1.29D-06 DE=-5.42D-10 OVMax= 2.10D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.54D-09 CP: 9.99D-01 1.10D+00 5.30D-01 7.58D-01 7.00D-01 CP: 8.05D-01 7.39D-01 7.97D-01 8.11D-01 8.00D-01 CP: 5.87D-01 E= -2771.99263062417 Delta-E= -0.000000000366 Rises=F Damp=F DIIS: error= 5.60D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.99263062417 IErMin=12 ErrMin= 5.60D-08 ErrMax= 5.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-12 BMatP= 7.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-05 0.836D-04-0.457D-05-0.199D-03-0.790D-03-0.331D-02 Coeff-Com: -0.424D-02 0.907D-05 0.346D-01 0.139D+00 0.294D+00 0.541D+00 Coeff: -0.431D-05 0.836D-04-0.457D-05-0.199D-03-0.790D-03-0.331D-02 Coeff: -0.424D-02 0.907D-05 0.346D-01 0.139D+00 0.294D+00 0.541D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.12D-09 MaxDP=5.61D-07 DE=-3.66D-10 OVMax= 7.44D-07 SCF Done: E(RB3LYP) = -2771.99263062 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0072 KE= 2.752153838435D+03 PE=-1.821937508554D+04 EE= 6.826089769433D+03 Leave Link 502 at Thu Oct 23 00:44:38 2014, MaxMem= 1048576000 cpu: 1530.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 00:44:39 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 00:44:39 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 00:45:28 2014, MaxMem= 1048576000 cpu: 394.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.91297725D-01-6.85641446D-01 1.06667662D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001518446 -0.001785692 -0.001874260 2 6 -0.001664393 0.001413521 -0.002254993 3 6 0.001090991 0.001435167 -0.000463778 4 6 -0.000351782 0.000990539 -0.000138043 5 6 -0.000921159 0.000081191 -0.000610822 6 1 -0.000189399 -0.001371307 0.000738204 7 1 0.000305533 -0.000240111 0.000040179 8 1 0.000340043 0.000603223 0.000897085 9 1 -0.000728983 0.000263909 -0.000751161 10 8 -0.000530777 -0.001189698 0.002816984 11 8 -0.000400866 0.001650469 0.002358632 12 8 0.001700358 -0.003379986 0.000031624 13 1 -0.000323976 0.000917496 0.001992116 14 8 0.000181916 -0.001227211 -0.000182060 15 1 -0.000202316 0.000284415 0.000364181 16 6 -0.000378842 0.001695198 0.001349986 17 8 -0.000315667 0.000743742 -0.001121660 18 8 0.001188044 -0.000668527 -0.001060998 19 6 0.000134461 -0.001418054 0.000486486 20 1 0.000070505 -0.000152981 0.000011547 21 1 0.000158760 0.000279019 -0.000219039 22 1 -0.000300780 0.000322178 -0.000234923 23 6 0.002286711 0.003135173 0.000091322 24 6 0.001751569 0.000022079 0.000965592 25 6 0.000585660 0.001018121 0.000243355 26 6 -0.001086215 -0.000181812 -0.000181211 27 6 -0.001198539 -0.001258961 0.000174715 28 1 0.000473580 0.000249927 0.000550991 29 1 0.000122305 0.000020546 -0.000341624 30 1 -0.000060650 -0.000333950 0.000417367 31 1 -0.000197047 0.000438142 -0.000514839 32 1 -0.000216861 -0.000111402 -0.000171271 33 8 0.000004943 -0.001033262 0.000092430 34 8 -0.000207892 0.000042447 -0.002196897 35 8 0.000087817 -0.000719753 -0.000001551 36 1 0.000042213 0.000197367 0.000854591 37 8 0.000605160 0.000480835 -0.000690485 38 1 -0.000029871 -0.000255890 0.000086740 39 6 0.002161430 -0.003732958 0.004048519 40 8 -0.003375736 0.003310565 -0.002852292 41 8 0.001682956 -0.000760188 -0.003554034 42 6 0.000399000 -0.000692328 0.000691226 43 1 -0.000041873 0.000105212 -0.000201772 44 1 -0.000182621 0.000234593 -0.000155262 45 1 -0.000071183 0.000185684 -0.000056785 46 6 -0.002035144 0.002589919 -0.000889700 47 6 -0.001613217 -0.000053341 0.002472862 48 6 -0.000470348 0.000554563 -0.000761204 49 6 0.001102373 0.000513572 -0.001234597 50 6 -0.001734555 -0.001145515 0.001881688 51 1 0.000422591 -0.000959259 0.000561854 52 1 0.001419227 0.000871231 0.000344745 53 1 -0.000114969 -0.001191695 0.000386728 54 1 0.000146907 0.000492821 -0.000691741 55 1 0.000140627 -0.000327909 -0.000712516 56 8 0.001669721 0.000103660 0.004607002 57 8 0.000085640 0.001861111 -0.003935419 58 1 0.000475159 -0.001406880 0.002176731 59 8 -0.003765212 -0.000500259 0.000859412 60 1 0.003023730 -0.000306205 0.000127875 61 8 -0.000794450 -0.000434409 -0.000833604 62 1 0.000671113 0.000271459 -0.000218495 63 6 -0.001879284 0.001197280 -0.004072884 64 8 0.000528333 0.000055553 0.001718577 65 8 -0.000464510 -0.000631516 0.000675764 66 6 -0.000917136 -0.003366459 -0.000540114 67 1 0.000282593 0.000436366 -0.000372088 68 1 0.000560020 0.000007612 -0.001537729 69 1 0.000799384 0.000142122 -0.000175925 70 19 -0.001453568 0.001619491 0.000688668 ------------------------------------------------------------------- Cartesian Forces: Max 0.004607002 RMS 0.001313489 Leave Link 716 at Thu Oct 23 00:45:28 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012666845 RMS 0.001384811 Search for a local minimum. Step number 40 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13848D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 39 40 DE= -3.54D-03 DEPred=-3.18D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 9.37D-01 DXNew= 4.3945D+00 2.8124D+00 Trust test= 1.11D+00 RLast= 9.37D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 0 1 1 1 0 0 -1 1 ITU= 0 1 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00097 0.00185 0.00325 0.00452 0.00496 Eigenvalues --- 0.00560 0.00635 0.00730 0.00802 0.00935 Eigenvalues --- 0.01102 0.01292 0.01460 0.01468 0.01490 Eigenvalues --- 0.01539 0.01558 0.01580 0.01625 0.01645 Eigenvalues --- 0.01716 0.01736 0.01750 0.01831 0.02067 Eigenvalues --- 0.02174 0.02392 0.02479 0.02567 0.02806 Eigenvalues --- 0.02977 0.03326 0.03396 0.03654 0.03713 Eigenvalues --- 0.04098 0.04329 0.04527 0.04554 0.04604 Eigenvalues --- 0.04676 0.04722 0.04822 0.04892 0.05026 Eigenvalues --- 0.05069 0.05110 0.05206 0.05298 0.05627 Eigenvalues --- 0.05761 0.05900 0.06012 0.06147 0.06231 Eigenvalues --- 0.06354 0.06439 0.06556 0.06799 0.06828 Eigenvalues --- 0.06963 0.07053 0.07197 0.07424 0.07512 Eigenvalues --- 0.07673 0.07853 0.08146 0.08695 0.09003 Eigenvalues --- 0.09703 0.09821 0.10128 0.10265 0.10403 Eigenvalues --- 0.10627 0.10706 0.10791 0.10837 0.10955 Eigenvalues --- 0.11182 0.11742 0.12259 0.12839 0.14054 Eigenvalues --- 0.15095 0.15276 0.15399 0.15676 0.15771 Eigenvalues --- 0.15887 0.15900 0.15940 0.15969 0.15990 Eigenvalues --- 0.15998 0.16007 0.16010 0.16047 0.16059 Eigenvalues --- 0.16084 0.16141 0.16358 0.16730 0.17177 Eigenvalues --- 0.17476 0.17979 0.18090 0.18590 0.19020 Eigenvalues --- 0.19584 0.20251 0.20718 0.21033 0.21297 Eigenvalues --- 0.21489 0.22292 0.23173 0.23690 0.24235 Eigenvalues --- 0.24482 0.24567 0.24957 0.25055 0.25319 Eigenvalues --- 0.25560 0.25807 0.26241 0.26442 0.26591 Eigenvalues --- 0.26960 0.27420 0.27720 0.27917 0.28329 Eigenvalues --- 0.29511 0.30486 0.30672 0.30993 0.31173 Eigenvalues --- 0.31461 0.31494 0.31570 0.31698 0.31747 Eigenvalues --- 0.31814 0.31836 0.31939 0.31979 0.32075 Eigenvalues --- 0.32096 0.32800 0.33747 0.34002 0.34008 Eigenvalues --- 0.34040 0.34152 0.34216 0.34233 0.34328 Eigenvalues --- 0.34370 0.34400 0.34482 0.35121 0.38860 Eigenvalues --- 0.39342 0.40292 0.40746 0.41512 0.41851 Eigenvalues --- 0.42336 0.42523 0.42938 0.43607 0.43774 Eigenvalues --- 0.44159 0.44477 0.44733 0.44903 0.45302 Eigenvalues --- 0.45364 0.45655 0.46838 0.47695 0.49934 Eigenvalues --- 0.50609 0.53111 0.54699 0.56219 0.56767 Eigenvalues --- 0.57509 0.57551 0.57676 0.57898 0.58025 Eigenvalues --- 0.58444 0.60317 0.74318 0.82327 0.95429 Eigenvalues --- 0.97447 0.98484 2.33227 2.54505 RFO step: Lambda=-3.82033499D-03 EMin= 9.71862120D-04 Quartic linear search produced a step of 0.59486. Iteration 1 RMS(Cart)= 0.10920016 RMS(Int)= 0.00906834 Iteration 2 RMS(Cart)= 0.01012297 RMS(Int)= 0.00171559 Iteration 3 RMS(Cart)= 0.00040311 RMS(Int)= 0.00167743 Iteration 4 RMS(Cart)= 0.00000496 RMS(Int)= 0.00167743 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00167743 ITry= 1 IFail=0 DXMaxC= 6.21D-01 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53649 0.00058 -0.00050 0.00033 -0.00010 2.53639 R2 2.59114 -0.00262 -0.00116 -0.00779 -0.00891 2.58223 R3 2.84509 0.00005 0.00189 0.00120 0.00310 2.84819 R4 2.90302 -0.00400 0.00166 -0.01626 -0.01462 2.88840 R5 2.06946 -0.00026 0.00037 -0.00087 -0.00050 2.06896 R6 2.69820 -0.00082 -0.00068 -0.00058 -0.00130 2.69691 R7 2.66240 -0.00063 -0.00477 -0.00256 -0.00733 2.65507 R8 2.91036 0.00019 0.00165 0.00119 0.00278 2.91314 R9 2.07535 0.00015 -0.00101 -0.00008 -0.00110 2.07425 R10 2.68761 -0.00241 0.00664 -0.00273 0.00392 2.69152 R11 2.84797 0.00046 0.00055 -0.00028 0.00030 2.84827 R12 2.06927 -0.00035 0.00025 -0.00146 -0.00120 2.06806 R13 2.69156 0.00085 -0.00086 0.00321 0.00235 2.69392 R14 2.04596 0.00041 0.00016 0.00017 0.00033 2.04629 R15 2.68567 0.00088 -0.00237 0.00106 -0.00130 2.68436 R16 1.84435 -0.00153 -0.00055 -0.00293 -0.00348 1.84087 R17 1.83253 0.00007 -0.00036 0.00043 0.00007 1.83261 R18 2.51935 -0.00080 -0.00300 -0.00227 -0.00526 2.51409 R19 2.30180 0.00077 0.00019 0.00131 0.00149 2.30329 R20 2.71918 0.00053 -0.00445 -0.00038 -0.00483 2.71435 R21 2.06021 0.00001 0.00003 0.00006 0.00010 2.06031 R22 2.06535 0.00005 -0.00087 -0.00093 -0.00180 2.06355 R23 2.06503 -0.00026 0.00140 0.00025 0.00164 2.06668 R24 2.90111 0.00250 0.00111 0.00791 0.00896 2.91007 R25 2.06436 -0.00022 0.00008 -0.00057 -0.00049 2.06388 R26 2.71881 -0.00143 -0.00018 -0.00529 -0.00548 2.71334 R27 2.89782 0.00121 0.00050 -0.00099 -0.00049 2.89733 R28 2.90219 -0.00099 -0.00098 -0.00243 -0.00337 2.89882 R29 2.07270 -0.00001 0.00077 -0.00133 -0.00057 2.07213 R30 2.69019 -0.00031 -0.00073 0.00029 -0.00038 2.68981 R31 2.68643 -0.00352 0.00230 -0.00566 -0.00336 2.68307 R32 2.93628 0.00031 -0.00230 0.00363 0.00135 2.93763 R33 2.08227 -0.00027 0.00075 -0.00132 -0.00058 2.08170 R34 2.66840 -0.00043 -0.00058 0.00051 -0.00007 2.66833 R35 2.92977 0.00016 0.00040 -0.00228 -0.00193 2.92784 R36 2.07670 -0.00008 0.00067 -0.00097 -0.00030 2.07640 R37 2.68030 -0.00086 0.00031 -0.00101 -0.00070 2.67960 R38 2.07217 0.00037 0.00097 -0.00019 0.00078 2.07295 R39 2.71086 -0.00225 -0.00032 -0.00955 -0.00987 2.70099 R40 1.85873 0.00033 -0.00009 0.00121 0.00112 1.85985 R41 1.83295 0.00025 -0.00045 0.00082 0.00037 1.83332 R42 2.50208 0.00126 0.00079 0.00253 0.00332 2.50540 R43 2.31140 -0.00280 -0.00100 -0.00378 -0.00478 2.30662 R44 7.02215 0.00132 0.08598 0.09216 0.17814 7.20029 R45 2.74554 -0.00032 -0.00052 -0.00207 -0.00259 2.74295 R46 2.06275 0.00005 0.00027 0.00039 0.00066 2.06341 R47 2.06295 0.00007 -0.00007 0.00027 0.00020 2.06314 R48 2.05661 -0.00003 0.00010 -0.00007 0.00003 2.05664 R49 2.90640 -0.00134 -0.00031 -0.00383 -0.00405 2.90235 R50 2.07822 -0.00080 0.00044 -0.00180 -0.00136 2.07686 R51 2.68460 0.00238 0.00009 0.00846 0.00866 2.69326 R52 2.90572 -0.00267 -0.00280 -0.00539 -0.00819 2.89754 R53 2.94010 0.00088 -0.00514 -0.00143 -0.00667 2.93343 R54 2.06731 0.00000 -0.00017 -0.00045 -0.00063 2.06669 R55 2.66440 0.00008 -0.00159 -0.00043 -0.00200 2.66239 R56 2.68744 0.00048 0.00257 0.00315 0.00572 2.69315 R57 2.90953 0.00005 -0.00407 -0.00269 -0.00684 2.90269 R58 2.07530 0.00018 0.00279 0.00092 0.00371 2.07901 R59 2.68570 -0.00129 -0.00220 -0.00397 -0.00617 2.67953 R60 2.95917 0.00090 -0.00100 0.00450 0.00348 2.96265 R61 2.06664 -0.00029 0.00064 -0.00100 -0.00036 2.06628 R62 2.70379 -0.00022 0.00177 0.00206 0.00383 2.70762 R63 2.05022 0.00068 -0.00058 0.00150 0.00092 2.05115 R64 1.83901 -0.00009 -0.00033 0.00031 -0.00002 1.83899 R65 1.83985 0.00109 0.00156 0.00374 0.00530 1.84515 R66 1.84110 -0.00044 -0.00061 -0.00030 -0.00091 1.84019 R67 2.49855 -0.00147 0.00072 0.00622 0.00694 2.50549 R68 2.31201 -0.00002 0.00112 -0.00075 0.00037 2.31238 R69 2.73979 -0.00066 -0.00023 0.00260 0.00237 2.74216 R70 2.06046 -0.00045 -0.00010 -0.00260 -0.00269 2.05777 R71 2.05857 0.00125 0.00117 0.00139 0.00256 2.06113 R72 2.05979 -0.00021 -0.00032 0.00004 -0.00028 2.05951 A1 2.15868 0.00125 0.00370 0.00816 0.01165 2.17034 A2 2.21824 0.00028 -0.00468 -0.00543 -0.01025 2.20799 A3 1.88775 -0.00166 -0.00052 -0.00691 -0.00759 1.88016 A4 1.96672 -0.00045 0.00141 -0.00482 -0.00335 1.96338 A5 1.91317 0.00099 0.00330 -0.00053 0.00265 1.91582 A6 1.97290 -0.00157 -0.00852 -0.00909 -0.01763 1.95527 A7 1.91340 0.00001 -0.00112 0.00581 0.00466 1.91806 A8 1.94090 0.00184 0.00135 0.01417 0.01547 1.95637 A9 1.74354 -0.00081 0.00405 -0.00518 -0.00107 1.74247 A10 1.89699 0.00099 0.00348 0.00205 0.00546 1.90246 A11 1.91964 -0.00049 -0.00524 -0.00790 -0.01319 1.90644 A12 1.93513 -0.00196 0.00087 -0.01470 -0.01389 1.92124 A13 1.89089 -0.00003 0.00561 0.00261 0.00830 1.89919 A14 1.87324 0.00016 0.00594 0.00052 0.00644 1.87968 A15 1.94622 0.00140 -0.00976 0.01775 0.00774 1.95396 A16 1.91292 -0.00109 -0.00177 -0.00691 -0.00876 1.90416 A17 1.86357 0.00013 0.00129 -0.00308 -0.00175 1.86183 A18 1.94911 0.00035 0.00039 0.00089 0.00131 1.95042 A19 1.89864 0.00025 0.00038 0.00311 0.00348 1.90212 A20 1.98540 0.00038 0.00300 0.00146 0.00450 1.98990 A21 1.84856 0.00002 -0.00341 0.00478 0.00134 1.84990 A22 2.10890 -0.00077 -0.00142 -0.00544 -0.00684 2.10206 A23 2.10773 -0.00069 0.00112 -0.00459 -0.00349 2.10424 A24 2.06199 0.00144 0.00006 0.01002 0.01006 2.07205 A25 2.07545 -0.00081 0.00163 -0.00615 -0.00466 2.07079 A26 2.16077 0.00089 0.00500 0.00008 0.00508 2.16585 A27 1.89326 0.00167 -0.00105 0.01599 0.01495 1.90821 A28 1.89760 -0.00037 0.00030 -0.00011 0.00019 1.89779 A29 2.12788 -0.00089 -0.00008 -0.00511 -0.00523 2.12265 A30 2.07025 -0.00111 0.00085 -0.00701 -0.00621 2.06404 A31 2.08408 0.00203 -0.00028 0.01221 0.01188 2.09596 A32 2.16702 -0.00145 -0.00078 -0.00293 -0.00370 2.16332 A33 1.83640 0.00026 -0.00045 0.00356 0.00310 1.83950 A34 1.92714 -0.00073 0.00216 -0.00280 -0.00065 1.92649 A35 1.94622 0.00019 0.00018 0.00209 0.00227 1.94849 A36 1.90622 0.00025 0.00044 0.00029 0.00073 1.90695 A37 1.91970 0.00013 -0.00020 0.00137 0.00117 1.92087 A38 1.92597 -0.00008 -0.00202 -0.00414 -0.00617 1.91980 A39 1.91824 0.00055 0.00210 -0.00717 -0.00535 1.91289 A40 1.89002 -0.00100 -0.00280 0.00485 0.00223 1.89224 A41 1.98796 -0.00049 -0.01474 -0.00621 -0.02110 1.96686 A42 1.93121 -0.00041 0.00101 -0.00733 -0.00637 1.92484 A43 1.90609 -0.00102 -0.00013 -0.00713 -0.00766 1.89843 A44 1.82857 0.00242 0.01531 0.02416 0.03962 1.86819 A45 1.89554 -0.00028 -0.00338 -0.00300 -0.00636 1.88918 A46 1.95111 0.00147 0.00290 0.00719 0.01004 1.96115 A47 1.94734 -0.00031 0.00001 -0.00192 -0.00192 1.94542 A48 1.90421 -0.00048 -0.00045 0.00233 0.00190 1.90612 A49 1.83452 0.00082 -0.00165 0.00651 0.00484 1.83936 A50 1.92678 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-0.00142 -0.09400 -0.10196 -0.19578 2.79942 D157 0.93885 -0.00028 0.03200 -0.00600 0.02596 0.96482 D158 3.03288 0.00007 0.03199 0.00069 0.03267 3.06555 D159 -1.23006 -0.00041 0.03264 -0.00619 0.02647 -1.20358 D160 3.01293 0.00000 0.03279 -0.00160 0.03111 3.04403 D161 -1.17624 0.00035 0.03278 0.00509 0.03782 -1.13842 D162 0.84402 -0.00014 0.03343 -0.00179 0.03162 0.87564 D163 -1.20092 0.00006 0.04985 0.00488 0.05455 -1.14637 D164 0.89310 0.00041 0.04984 0.01158 0.06126 0.95436 D165 2.91335 -0.00007 0.05049 0.00470 0.05507 2.96842 D166 0.17953 0.00131 0.17486 0.11404 0.28895 0.46848 D167 2.30873 0.00174 0.15308 0.10960 0.26272 2.57144 D168 -1.93765 0.00190 0.16194 0.11755 0.27939 -1.65825 D169 -2.35543 0.00066 -0.02123 0.01194 -0.00928 -2.36471 D170 -0.32412 0.00038 -0.02081 0.01356 -0.00729 -0.33141 D171 1.80462 0.00016 -0.02578 0.00810 -0.01769 1.78693 D172 1.85449 0.00008 -0.02321 0.00252 -0.02067 1.83381 D173 -2.39739 -0.00021 -0.02278 0.00414 -0.01868 -2.41607 D174 -0.26865 -0.00043 -0.02776 -0.00132 -0.02908 -0.29773 D175 -0.20163 0.00055 -0.02408 0.01202 -0.01209 -0.21372 D176 1.82968 0.00027 -0.02365 0.01363 -0.01009 1.81959 D177 -2.32476 0.00005 -0.02863 0.00818 -0.02049 -2.34526 D178 1.69830 -0.00069 0.00568 -0.02899 -0.02344 1.67486 D179 -0.48019 -0.00007 0.01192 -0.02774 -0.01568 -0.49587 D180 -2.56103 -0.00022 0.00993 -0.02545 -0.01554 -2.57657 D181 0.10026 -0.00124 -0.01848 0.00464 -0.01385 0.08641 D182 -2.95993 -0.00198 -0.01197 -0.00478 -0.01675 -2.97667 D183 -1.30976 0.00039 0.07331 -0.02607 0.04726 -1.26250 D184 0.83315 -0.00097 0.07862 -0.02809 0.05047 0.88362 D185 2.90934 -0.00083 0.07192 -0.03121 0.04076 2.95009 Item Value Threshold Converged? Maximum Force 0.012667 0.000450 NO RMS Force 0.001385 0.000300 NO Maximum Displacement 0.621168 0.001800 NO RMS Displacement 0.111348 0.001200 NO Predicted change in Energy=-3.431690D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:45:28 2014, MaxMem= 1048576000 cpu: 2.0 (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 -4.033925 0.377767 1.692424 2 6 0 -3.117643 -0.858356 -0.153167 3 6 0 -4.117393 -0.081448 -1.009406 4 6 0 -5.473478 -0.032779 -0.277908 5 6 0 -5.254143 0.438952 1.136706 6 1 0 -4.250781 -0.598649 -1.968331 7 1 0 -6.089262 0.701381 -0.806560 8 1 0 -6.073616 0.916936 1.658782 9 1 0 -3.422159 -1.897727 0.007026 10 8 0 -2.946559 -0.203243 1.103133 11 8 0 -1.808472 -0.762511 -0.654089 12 8 0 -3.671941 1.259908 -1.185319 13 1 0 -2.950607 1.276953 -1.839802 14 8 0 -6.170604 -1.272497 -0.374510 15 1 0 -5.907742 -1.836452 0.369343 16 6 0 -3.543365 1.181205 2.869485 17 8 0 -4.240777 1.259635 3.999717 18 8 0 -2.498124 1.797129 2.752417 19 6 0 -5.379411 0.436567 4.298446 20 1 0 -5.382706 0.329798 5.383469 21 1 0 -6.299948 0.931721 3.982436 22 1 0 -5.301932 -0.546266 3.825073 23 6 0 -0.095789 -0.853109 -2.220784 24 6 0 0.978031 -1.181869 -0.066754 25 6 0 0.818500 -2.659395 -0.447006 26 6 0 -0.629128 -2.922366 -0.948770 27 6 0 -1.250521 -1.662037 -1.601388 28 1 0 0.511683 -1.505762 -2.851520 29 1 0 0.978752 -3.252274 0.467492 30 1 0 -0.542363 -3.689702 -1.730433 31 1 0 -1.991081 -1.955008 -2.355743 32 1 0 0.287958 -0.962940 0.756799 33 8 0 0.699208 -0.309104 -1.156048 34 8 0 2.274432 -0.914624 0.446867 35 8 0 1.705844 -3.039642 -1.477458 36 1 0 2.627924 -2.953561 -1.144309 37 8 0 -1.511115 -3.324100 0.086310 38 1 0 -1.265023 -4.218264 0.371097 39 6 0 -0.587519 0.329437 -3.063690 40 8 0 -0.346896 0.070831 -4.341567 41 8 0 -1.074684 1.354058 -2.613458 42 6 0 -0.761737 1.075020 -5.304056 43 1 0 -1.833115 1.265054 -5.212929 44 1 0 -0.205810 1.998884 -5.132658 45 1 0 -0.522563 0.652226 -6.277966 46 6 0 3.849120 0.841803 0.751624 47 6 0 5.987862 -0.187752 0.756110 48 6 0 5.697985 -0.429325 -0.749633 49 6 0 4.286614 -1.006789 -0.933952 50 6 0 3.195083 -0.094067 -0.275625 51 1 0 4.330749 1.661584 0.200392 52 1 0 6.416171 -1.164099 -1.142923 53 1 0 4.094479 -1.087867 -2.007312 54 1 0 2.679202 0.491652 -1.029903 55 1 0 6.416188 -1.076848 1.227385 56 8 0 4.814191 0.091059 1.483915 57 8 0 6.857263 0.929476 0.920461 58 1 0 7.768159 0.660433 0.708547 59 8 0 5.752439 0.785299 -1.479215 60 1 0 6.356911 1.366993 -0.979593 61 8 0 4.238148 -2.341509 -0.415181 62 1 0 3.890870 -2.275620 0.492185 63 6 0 2.801303 1.519767 1.642405 64 8 0 3.042605 1.906442 2.887446 65 8 0 1.712254 1.789559 1.154020 66 6 0 4.320576 1.855387 3.572900 67 1 0 4.585971 0.828615 3.820005 68 1 0 5.106115 2.315417 2.972122 69 1 0 4.150057 2.435644 4.479536 70 19 0 -0.841634 1.701491 0.481836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1310671 0.0570647 0.0480931 Leave Link 202 at Thu Oct 23 00:45:28 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 5877.7099321729 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 23 00:45:29 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= 9.88D-04 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= 651 651 651 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:45:30 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:45:30 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_input0081-185347/Gau-62841.chk" B after Tr= 0.004057 0.006013 0.021228 Rot= 0.999996 -0.002620 0.000046 -0.000468 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= -2771.82548408515 Leave Link 401 at Thu Oct 23 00:45:42 2014, MaxMem= 1048576000 cpu: 91.4 (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= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.92630527300 DIIS: error= 3.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.92630527300 IErMin= 1 ErrMin= 3.46D-03 ErrMax= 3.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-02 BMatP= 3.71D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.914 Goal= None Shift= 0.000 GapD= 0.914 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.99D-04 MaxDP=3.76D-02 OVMax= 4.07D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.99D-04 CP: 9.99D-01 E= -2771.99412533893 Delta-E= -0.067820065931 Rises=F Damp=F DIIS: error= 5.92D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99412533893 IErMin= 2 ErrMin= 5.92D-04 ErrMax= 5.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-03 BMatP= 3.71D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.92D-03 Coeff-Com: -0.431D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.428D-01 0.104D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=6.55D-03 DE=-6.78D-02 OVMax= 1.67D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.15D-04 CP: 9.99D-01 1.06D+00 E= -2771.99377900727 Delta-E= 0.000346331664 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99412533893 IErMin= 2 ErrMin= 5.92D-04 ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-03 BMatP= 1.01D-03 IDIUse=3 WtCom= 2.38D-01 WtEn= 7.62D-01 Coeff-Com: -0.484D-01 0.643D+00 0.405D+00 Coeff-En: 0.000D+00 0.573D+00 0.427D+00 Coeff: -0.115D-01 0.590D+00 0.422D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.39D-05 MaxDP=6.15D-03 DE= 3.46D-04 OVMax= 1.49D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.13D-05 CP: 9.99D-01 1.08D+00 4.27D-01 E= -2771.99529876444 Delta-E= -0.001519757170 Rises=F Damp=F DIIS: error= 2.96D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99529876444 IErMin= 4 ErrMin= 2.96D-04 ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 1.01D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: -0.192D-01 0.202D+00 0.241D+00 0.576D+00 Coeff-En: 0.000D+00 0.000D+00 0.214D-01 0.979D+00 Coeff: -0.191D-01 0.202D+00 0.240D+00 0.577D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=2.30D-03 DE=-1.52D-03 OVMax= 5.64D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 9.99D-01 1.09D+00 5.14D-01 6.65D-01 E= -2771.99539566641 Delta-E= -0.000096901977 Rises=F Damp=F DIIS: error= 7.47D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99539566641 IErMin= 5 ErrMin= 7.47D-05 ErrMax= 7.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 1.32D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.640D-02 0.539D-01 0.107D+00 0.376D+00 0.469D+00 Coeff: -0.640D-02 0.539D-01 0.107D+00 0.376D+00 0.469D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.06D-06 MaxDP=6.52D-04 DE=-9.69D-05 OVMax= 1.72D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.92D-06 CP: 9.99D-01 1.09D+00 5.13D-01 7.57D-01 5.95D-01 E= -2771.99541178744 Delta-E= -0.000016121030 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99541178744 IErMin= 6 ErrMin= 2.18D-05 ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 1.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-03-0.302D-02 0.190D-01 0.105D+00 0.236D+00 0.644D+00 Coeff: -0.425D-03-0.302D-02 0.190D-01 0.105D+00 0.236D+00 0.644D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=1.81D-04 DE=-1.61D-05 OVMax= 2.85D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 9.99D-01 1.09D+00 5.18D-01 7.71D-01 6.42D-01 CP: 7.16D-01 E= -2771.99541254484 Delta-E= -0.000000757396 Rises=F Damp=F DIIS: error= 9.79D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99541254484 IErMin= 7 ErrMin= 9.79D-06 ErrMax= 9.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-03-0.770D-02 0.525D-03 0.256D-01 0.972D-01 0.390D+00 Coeff-Com: 0.494D+00 Coeff: 0.388D-03-0.770D-02 0.525D-03 0.256D-01 0.972D-01 0.390D+00 Coeff: 0.494D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.37D-07 MaxDP=6.80D-05 DE=-7.57D-07 OVMax= 1.19D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.86D-07 CP: 9.99D-01 1.09D+00 5.19D-01 7.72D-01 6.56D-01 CP: 7.64D-01 6.10D-01 E= -2771.99541270185 Delta-E= -0.000000157015 Rises=F Damp=F DIIS: error= 3.64D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99541270185 IErMin= 8 ErrMin= 3.64D-06 ErrMax= 3.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-08 BMatP= 2.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-03-0.476D-02-0.246D-02 0.164D-02 0.300D-01 0.162D+00 Coeff-Com: 0.314D+00 0.499D+00 Coeff: 0.318D-03-0.476D-02-0.246D-02 0.164D-02 0.300D-01 0.162D+00 Coeff: 0.314D+00 0.499D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=2.30D-05 DE=-1.57D-07 OVMax= 3.37D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 9.99D-01 1.09D+00 5.19D-01 7.73D-01 6.58D-01 CP: 7.80D-01 6.75D-01 6.82D-01 E= -2771.99541272551 Delta-E= -0.000000023654 Rises=F Damp=F DIIS: error= 7.60D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99541272551 IErMin= 9 ErrMin= 7.60D-07 ErrMax= 7.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 3.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.129D-02-0.135D-02-0.301D-02 0.828D-03 0.251D-01 Coeff-Com: 0.900D-01 0.268D+00 0.622D+00 Coeff: 0.104D-03-0.129D-02-0.135D-02-0.301D-02 0.828D-03 0.251D-01 Coeff: 0.900D-01 0.268D+00 0.622D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=9.39D-08 MaxDP=8.05D-06 DE=-2.37D-08 OVMax= 9.05D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.58D-08 CP: 9.99D-01 1.09D+00 5.19D-01 7.73D-01 6.59D-01 CP: 7.86D-01 6.93D-01 7.49D-01 7.44D-01 E= -2771.99541272775 Delta-E= -0.000000002245 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99541272775 IErMin=10 ErrMin= 2.38D-07 ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 2.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.959D-05-0.764D-05-0.301D-03-0.149D-02-0.299D-02-0.698D-02 Coeff-Com: 0.549D-02 0.656D-01 0.296D+00 0.645D+00 Coeff: 0.959D-05-0.764D-05-0.301D-03-0.149D-02-0.299D-02-0.698D-02 Coeff: 0.549D-02 0.656D-01 0.296D+00 0.645D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.06D-08 MaxDP=2.67D-06 DE=-2.24D-09 OVMax= 3.33D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.01D-08 CP: 9.99D-01 1.09D+00 5.19D-01 7.74D-01 6.59D-01 CP: 7.85D-01 6.97D-01 7.69D-01 8.04D-01 7.78D-01 E= -2771.99541272773 Delta-E= 0.000000000024 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2771.99541272775 IErMin=11 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-11 BMatP= 2.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-05 0.135D-03-0.543D-04-0.646D-03-0.206D-02-0.719D-02 Coeff-Com: -0.590D-02 0.139D-01 0.125D+00 0.402D+00 0.475D+00 Coeff: -0.481D-05 0.135D-03-0.543D-04-0.646D-03-0.206D-02-0.719D-02 Coeff: -0.590D-02 0.139D-01 0.125D+00 0.402D+00 0.475D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.24D-06 DE= 2.36D-11 OVMax= 1.95D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.07D-09 CP: 9.99D-01 1.09D+00 5.19D-01 7.74D-01 6.59D-01 CP: 7.85D-01 6.98D-01 7.71D-01 8.19D-01 8.15D-01 CP: 6.05D-01 E= -2771.99541272767 Delta-E= 0.000000000056 Rises=F Damp=F DIIS: error= 5.12D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -2771.99541272775 IErMin=12 ErrMin= 5.12D-08 ErrMax= 5.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-12 BMatP= 5.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-05 0.778D-04 0.507D-05-0.179D-03-0.811D-03-0.318D-02 Coeff-Com: -0.409D-02-0.707D-03 0.332D-01 0.148D+00 0.283D+00 0.544D+00 Coeff: -0.391D-05 0.778D-04 0.507D-05-0.179D-03-0.811D-03-0.318D-02 Coeff: -0.409D-02-0.707D-03 0.332D-01 0.148D+00 0.283D+00 0.544D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.05D-09 MaxDP=3.54D-07 DE= 5.64D-11 OVMax= 5.26D-07 SCF Done: E(RB3LYP) = -2771.99541273 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0072 KE= 2.752199562136D+03 PE=-1.823677031328D+04 EE= 6.834865406246D+03 Leave Link 502 at Thu Oct 23 00:48:54 2014, MaxMem= 1048576000 cpu: 1532.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 00:48:54 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 00:48:54 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 00:49:44 2014, MaxMem= 1048576000 cpu: 396.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.70740790D-01-7.93654337D-01 5.70783601D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001885698 0.002221928 0.000160182 2 6 0.000605288 0.000796738 -0.000689063 3 6 0.001007301 0.001485998 -0.000933569 4 6 -0.000114008 0.001479548 -0.000303642 5 6 -0.000761885 -0.001082354 -0.001151039 6 1 -0.001209368 -0.000085204 -0.000174777 7 1 -0.000315308 -0.000067327 0.000207286 8 1 0.000066198 0.000434332 0.000559515 9 1 0.000731126 -0.000180043 -0.000280011 10 8 -0.001669344 -0.003179143 0.001781012 11 8 0.002445554 0.001741770 0.000451951 12 8 -0.001240808 -0.001142335 0.000080565 13 1 0.000247737 -0.001268505 0.000119679 14 8 0.000980971 -0.000455426 -0.000685734 15 1 -0.000257575 0.000441260 0.000482964 16 6 0.000274169 -0.000353199 -0.000132866 17 8 0.000958957 0.002969615 -0.000071183 18 8 -0.000947891 -0.000209468 0.001097586 19 6 -0.000769541 -0.003464413 0.000666556 20 1 0.000062844 -0.000124502 -0.000005255 21 1 -0.000307961 0.001021821 -0.000373561 22 1 0.000091707 0.000864033 0.000396218 23 6 0.000216016 -0.001039195 0.001026308 24 6 0.001327234 0.000757404 0.000672320 25 6 -0.000129374 0.000058263 -0.000486874 26 6 -0.000647950 -0.000789379 -0.000024691 27 6 -0.000081198 -0.001378187 -0.000656375 28 1 0.000170550 -0.000256372 0.000201355 29 1 -0.000182417 0.000138008 0.000229631 30 1 0.000095001 -0.000152505 0.000112333 31 1 -0.000005754 0.000261754 -0.000222786 32 1 -0.000471259 0.000423906 0.000052234 33 8 -0.003726455 -0.000199806 -0.001828949 34 8 -0.001500831 -0.001454501 -0.001412893 35 8 -0.000451563 0.000250874 0.000258929 36 1 0.000210979 -0.000049843 -0.000497736 37 8 0.000468359 -0.000054246 -0.000116020 38 1 0.000086081 -0.000084092 -0.000192551 39 6 0.011429038 -0.004306779 0.007937582 40 8 -0.006262467 0.004887297 -0.003428256 41 8 -0.003093779 -0.000793112 -0.003645871 42 6 0.000423182 0.000267231 0.000004671 43 1 -0.000054655 -0.000131298 -0.000001746 44 1 -0.000074942 0.000079609 -0.000004381 45 1 -0.000036877 0.000036589 -0.000064490 46 6 0.000448338 0.002187566 -0.002106015 47 6 -0.000312595 0.001011025 0.002493557 48 6 -0.002571467 -0.000354480 -0.000243315 49 6 0.000264053 -0.000829108 -0.001424207 50 6 0.000458473 0.000273929 0.001022226 51 1 0.000970782 -0.000948828 0.000850283 52 1 0.001058304 0.001253205 0.000343849 53 1 -0.000046238 -0.000195194 0.000263806 54 1 -0.000054602 -0.000174943 -0.000294469 55 1 -0.000098059 -0.000544120 -0.000408328 56 8 0.001456587 0.000076785 0.003023632 57 8 0.001383331 0.000664390 -0.003551846 58 1 -0.000452690 -0.000775727 0.002522581 59 8 0.000192746 -0.000044274 0.000495781 60 1 0.000162785 0.000091510 -0.001027693 61 8 -0.000913321 0.000540946 -0.000235217 62 1 0.000671102 0.000395972 0.000280558 63 6 -0.002476227 0.001305910 0.000142373 64 8 0.000805628 -0.001544843 -0.000286415 65 8 0.001317859 -0.001188023 0.000254954 66 6 -0.000966897 0.000034663 -0.000256040 67 1 -0.000223307 0.000084903 -0.000396610 68 1 0.000446159 -0.000658143 -0.000525375 69 1 0.000525474 0.000256285 0.000009759 70 19 -0.001516997 0.000763852 -0.000062394 ------------------------------------------------------------------- Cartesian Forces: Max 0.011429038 RMS 0.001567979 Leave Link 716 at Thu Oct 23 00:49:44 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004540610 RMS 0.000949469 Search for a local minimum. Step number 41 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .94947D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 40 41 DE= -2.78D-03 DEPred=-3.43D-03 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 8.55D-01 DXNew= 4.7299D+00 2.5647D+00 Trust test= 8.11D-01 RLast= 8.55D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 1 0 1 1 1 0 0 -1 ITU= 1 0 1 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.00309 0.00326 0.00453 0.00522 Eigenvalues --- 0.00548 0.00649 0.00675 0.00804 0.00943 Eigenvalues --- 0.01044 0.01253 0.01349 0.01455 0.01480 Eigenvalues --- 0.01528 0.01559 0.01579 0.01612 0.01642 Eigenvalues --- 0.01699 0.01731 0.01760 0.01859 0.02025 Eigenvalues --- 0.02182 0.02384 0.02466 0.02577 0.02839 Eigenvalues --- 0.03131 0.03372 0.03381 0.03690 0.03760 Eigenvalues --- 0.04133 0.04339 0.04347 0.04533 0.04564 Eigenvalues --- 0.04664 0.04732 0.04817 0.04893 0.05002 Eigenvalues --- 0.05068 0.05180 0.05234 0.05310 0.05657 Eigenvalues --- 0.05796 0.05905 0.06009 0.06058 0.06257 Eigenvalues --- 0.06399 0.06454 0.06600 0.06811 0.06830 Eigenvalues --- 0.06989 0.07120 0.07164 0.07382 0.07465 Eigenvalues --- 0.07669 0.07869 0.08035 0.08652 0.08981 Eigenvalues --- 0.09656 0.09827 0.10121 0.10263 0.10376 Eigenvalues --- 0.10434 0.10609 0.10705 0.10814 0.10957 Eigenvalues --- 0.11031 0.11760 0.12250 0.12674 0.14038 Eigenvalues --- 0.15074 0.15265 0.15318 0.15726 0.15742 Eigenvalues --- 0.15869 0.15893 0.15941 0.15983 0.15996 Eigenvalues --- 0.15998 0.16006 0.16014 0.16024 0.16045 Eigenvalues --- 0.16102 0.16180 0.16316 0.16740 0.17177 Eigenvalues --- 0.17379 0.17866 0.18060 0.18570 0.18929 Eigenvalues --- 0.19385 0.20195 0.20753 0.20951 0.21313 Eigenvalues --- 0.21546 0.22383 0.22691 0.23722 0.24220 Eigenvalues --- 0.24413 0.24558 0.24953 0.25037 0.25316 Eigenvalues --- 0.25616 0.25789 0.26250 0.26484 0.26527 Eigenvalues --- 0.26961 0.27103 0.27690 0.27950 0.28666 Eigenvalues --- 0.29526 0.30350 0.30530 0.30955 0.31155 Eigenvalues --- 0.31453 0.31495 0.31564 0.31698 0.31740 Eigenvalues --- 0.31818 0.31830 0.31933 0.31983 0.32060 Eigenvalues --- 0.32088 0.32677 0.33841 0.34001 0.34010 Eigenvalues --- 0.34079 0.34157 0.34215 0.34227 0.34328 Eigenvalues --- 0.34377 0.34401 0.34666 0.35263 0.38375 Eigenvalues --- 0.38998 0.40252 0.40962 0.41571 0.41877 Eigenvalues --- 0.42258 0.42535 0.42928 0.43423 0.43813 Eigenvalues --- 0.44087 0.44501 0.44516 0.44886 0.45083 Eigenvalues --- 0.45297 0.45466 0.46931 0.47684 0.48885 Eigenvalues --- 0.50830 0.52916 0.54914 0.56236 0.56490 Eigenvalues --- 0.57374 0.57555 0.57643 0.57835 0.58001 Eigenvalues --- 0.58191 0.59821 0.68698 0.82760 0.95504 Eigenvalues --- 0.97444 0.98526 2.28310 2.50628 RFO step: Lambda=-3.29468421D-03 EMin= 1.60182095D-03 Quartic linear search produced a step of 0.04483. Iteration 1 RMS(Cart)= 0.06760777 RMS(Int)= 0.00185472 Iteration 2 RMS(Cart)= 0.00283405 RMS(Int)= 0.00029468 Iteration 3 RMS(Cart)= 0.00001213 RMS(Int)= 0.00029454 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00029454 ITry= 1 IFail=0 DXMaxC= 4.79D-01 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53639 0.00126 0.00000 0.00063 0.00073 2.53712 R2 2.58223 0.00128 -0.00040 -0.00168 -0.00206 2.58017 R3 2.84819 0.00140 0.00014 0.00636 0.00650 2.85468 R4 2.88840 0.00096 -0.00066 -0.00008 -0.00084 2.88756 R5 2.06896 -0.00007 -0.00002 -0.00149 -0.00152 2.06744 R6 2.69691 0.00188 -0.00006 0.00586 0.00571 2.70261 R7 2.65507 0.00088 -0.00033 0.00244 0.00211 2.65718 R8 2.91314 -0.00049 0.00012 -0.00021 -0.00012 2.91302 R9 2.07425 0.00034 -0.00005 0.00034 0.00029 2.07454 R10 2.69152 -0.00260 0.00018 -0.00605 -0.00588 2.68564 R11 2.84827 0.00022 0.00001 -0.00184 -0.00172 2.84655 R12 2.06806 0.00003 -0.00005 -0.00130 -0.00135 2.06671 R13 2.69392 -0.00033 0.00011 0.00170 0.00181 2.69572 R14 2.04629 0.00041 0.00001 0.00169 0.00170 2.04800 R15 2.68436 0.00129 -0.00006 0.00533 0.00528 2.68964 R16 1.84087 0.00008 -0.00016 -0.00159 -0.00175 1.83912 R17 1.83261 0.00004 0.00000 0.00017 0.00017 1.83278 R18 2.51409 0.00057 -0.00024 -0.00508 -0.00531 2.50878 R19 2.30329 -0.00102 0.00007 0.00069 0.00076 2.30405 R20 2.71435 0.00184 -0.00022 0.00214 0.00193 2.71628 R21 2.06031 0.00000 0.00000 0.00019 0.00020 2.06050 R22 2.06355 0.00083 -0.00008 0.00130 0.00122 2.06477 R23 2.06668 -0.00094 0.00007 -0.00236 -0.00228 2.06439 R24 2.91007 -0.00146 0.00040 0.00415 0.00457 2.91464 R25 2.06388 0.00013 -0.00002 -0.00008 -0.00010 2.06378 R26 2.71334 -0.00302 -0.00025 -0.00920 -0.00943 2.70390 R27 2.89733 -0.00005 -0.00002 -0.00600 -0.00602 2.89131 R28 2.89882 0.00080 -0.00015 -0.00139 -0.00156 2.89726 R29 2.07213 0.00042 -0.00003 0.00000 -0.00003 2.07211 R30 2.68981 0.00017 -0.00002 -0.00045 -0.00049 2.68932 R31 2.68307 0.00023 -0.00015 -0.00347 -0.00362 2.67945 R32 2.93763 -0.00009 0.00006 0.00041 0.00046 2.93808 R33 2.08170 0.00009 -0.00003 -0.00084 -0.00087 2.08083 R34 2.66833 -0.00003 0.00000 0.00078 0.00077 2.66910 R35 2.92784 -0.00023 -0.00009 -0.00202 -0.00208 2.92575 R36 2.07640 0.00003 -0.00001 -0.00062 -0.00064 2.07577 R37 2.67960 -0.00053 -0.00003 -0.00163 -0.00166 2.67794 R38 2.07295 0.00009 0.00003 -0.00116 -0.00112 2.07182 R39 2.70099 0.00133 -0.00044 -0.00497 -0.00541 2.69558 R40 1.85985 0.00002 0.00005 0.00117 0.00122 1.86107 R41 1.83332 0.00004 0.00002 0.00037 0.00038 1.83370 R42 2.50540 0.00128 0.00015 0.00479 0.00494 2.51034 R43 2.30662 -0.00078 -0.00021 -0.00436 -0.00457 2.30205 R44 7.20029 0.00032 0.00799 0.04915 0.05714 7.25743 R45 2.74295 0.00014 -0.00012 -0.00149 -0.00160 2.74135 R46 2.06341 0.00003 0.00003 0.00042 0.00045 2.06386 R47 2.06314 0.00003 0.00001 0.00027 0.00028 2.06342 R48 2.05664 0.00004 0.00000 0.00009 0.00009 2.05674 R49 2.90235 0.00099 -0.00018 0.00281 0.00261 2.90496 R50 2.07686 -0.00071 -0.00006 -0.00325 -0.00331 2.07355 R51 2.69326 0.00120 0.00039 0.00853 0.00893 2.70219 R52 2.89754 -0.00098 -0.00037 -0.00472 -0.00508 2.89246 R53 2.93343 0.00176 -0.00030 0.00265 0.00234 2.93577 R54 2.06669 0.00023 -0.00003 0.00035 0.00032 2.06701 R55 2.66239 -0.00056 -0.00009 -0.00172 -0.00182 2.66058 R56 2.69315 0.00036 0.00026 0.00193 0.00218 2.69534 R57 2.90269 0.00049 -0.00031 -0.00229 -0.00258 2.90011 R58 2.07901 -0.00027 0.00017 0.00004 0.00021 2.07921 R59 2.67953 0.00032 -0.00028 -0.00233 -0.00261 2.67692 R60 2.96265 -0.00012 0.00016 0.00295 0.00310 2.96575 R61 2.06628 -0.00024 -0.00002 -0.00175 -0.00177 2.06451 R62 2.70762 -0.00084 0.00017 0.00146 0.00163 2.70925 R63 2.05115 0.00013 0.00004 0.00131 0.00135 2.05250 R64 1.83899 -0.00076 0.00000 -0.00133 -0.00133 1.83766 R65 1.84515 -0.00037 0.00024 0.00229 0.00252 1.84767 R66 1.84019 0.00005 -0.00004 -0.00049 -0.00053 1.83965 R67 2.50549 -0.00179 0.00031 0.00099 0.00130 2.50679 R68 2.31238 -0.00154 0.00002 -0.00112 -0.00110 2.31127 R69 2.74216 -0.00073 0.00011 0.00183 0.00193 2.74410 R70 2.05777 -0.00022 -0.00012 -0.00298 -0.00310 2.05466 R71 2.06113 0.00033 0.00011 0.00159 0.00171 2.06284 R72 2.05951 0.00006 -0.00001 0.00011 0.00010 2.05961 A1 2.17034 -0.00114 0.00052 0.00558 0.00585 2.17618 A2 2.20799 -0.00122 -0.00046 -0.01356 -0.01391 2.19408 A3 1.88016 0.00239 -0.00034 0.01003 0.00978 1.88994 A4 1.96338 0.00049 -0.00015 -0.00795 -0.00803 1.95535 A5 1.91582 0.00000 0.00012 0.01112 0.01076 1.92658 A6 1.95527 -0.00201 -0.00079 -0.00875 -0.00954 1.94574 A7 1.91806 -0.00052 0.00021 -0.00500 -0.00464 1.91342 A8 1.95637 0.00073 0.00069 -0.00104 -0.00051 1.95586 A9 1.74247 0.00140 -0.00005 0.01459 0.01478 1.75725 A10 1.90246 0.00032 0.00025 0.01225 0.01221 1.91467 A11 1.90644 0.00039 -0.00059 -0.00821 -0.00864 1.89780 A12 1.92124 -0.00038 -0.00062 -0.00027 -0.00093 1.92031 A13 1.89919 -0.00037 0.00037 -0.00928 -0.00877 1.89042 A14 1.87968 0.00012 0.00029 0.00303 0.00335 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-3.09362 -0.00001 -0.00046 -0.00934 -0.00980 -3.10343 D124 -2.86071 -0.00074 -0.00010 -0.02397 -0.02408 -2.88479 D125 1.36261 -0.00014 -0.00024 -0.02533 -0.02558 1.33703 D126 -0.76522 -0.00022 0.00019 -0.01831 -0.01813 -0.78334 D127 1.33253 -0.00097 0.00022 -0.01672 -0.01650 1.31603 D128 -0.72732 -0.00037 0.00008 -0.01808 -0.01801 -0.74533 D129 -2.85515 -0.00045 0.00050 -0.01106 -0.01055 -2.86571 D130 -0.85494 0.00023 0.00015 -0.00929 -0.00915 -0.86409 D131 -2.91480 0.00083 0.00001 -0.01066 -0.01065 -2.92545 D132 1.24055 0.00075 0.00043 -0.00363 -0.00320 1.23736 D133 1.29524 0.00013 -0.00065 -0.00372 -0.00443 1.29080 D134 -0.76225 -0.00065 -0.00018 -0.00453 -0.00473 -0.76698 D135 -2.81991 -0.00034 -0.00032 -0.00821 -0.00856 -2.82847 D136 2.64076 -0.00016 -0.00018 0.03413 0.03393 2.67469 D137 -0.57941 0.00010 -0.00008 0.02698 0.02689 -0.55252 D138 -1.60813 0.00031 -0.00024 0.04491 0.04469 -1.56344 D139 1.45490 0.00057 -0.00014 0.03777 0.03764 1.49254 D140 0.50539 -0.00079 -0.00024 0.03819 0.03795 0.54334 D141 -2.71477 -0.00053 -0.00013 0.03105 0.03091 -2.68387 D142 1.54745 -0.00003 -0.00124 -0.01456 -0.01584 1.53161 D143 -0.51697 -0.00065 -0.00175 -0.02712 -0.02886 -0.54584 D144 -2.66491 0.00000 -0.00270 -0.01615 -0.01888 -2.68379 D145 -0.50776 0.00041 -0.00166 -0.01556 -0.01725 -0.52501 D146 -2.57218 -0.00021 -0.00216 -0.02812 -0.03027 -2.60245 D147 1.56307 0.00044 -0.00311 -0.01715 -0.02029 1.54278 D148 -2.58896 -0.00046 -0.00191 -0.02575 -0.02766 -2.61663 D149 1.62980 -0.00109 -0.00242 -0.03831 -0.04069 1.58912 D150 -0.51813 -0.00043 -0.00337 -0.02734 -0.03070 -0.54884 D151 -0.61109 0.00046 0.00130 0.01809 0.01935 -0.59174 D152 -2.72816 0.00046 0.00101 0.01676 0.01777 -2.71039 D153 1.50348 0.00016 0.00087 0.01172 0.01258 1.51606 D154 -1.34995 -0.00138 -0.00873 -0.12613 -0.13493 -1.48488 D155 0.80674 -0.00160 -0.00924 -0.13631 -0.14554 0.66120 D156 2.79942 -0.00145 -0.00878 -0.12995 -0.13866 2.66076 D157 0.96482 -0.00013 0.00116 -0.00366 -0.00254 0.96228 D158 3.06555 0.00015 0.00146 0.00574 0.00716 3.07271 D159 -1.20358 0.00051 0.00119 0.00418 0.00534 -1.19824 D160 3.04403 -0.00028 0.00139 -0.00260 -0.00121 3.04282 D161 -1.13842 -0.00001 0.00170 0.00679 0.00849 -1.12993 D162 0.87564 0.00035 0.00142 0.00523 0.00667 0.88230 D163 -1.14637 -0.00080 0.00245 -0.00181 0.00062 -1.14575 D164 0.95436 -0.00053 0.00275 0.00759 0.01032 0.96468 D165 2.96842 -0.00017 0.00247 0.00603 0.00850 2.97692 D166 0.46848 -0.00028 0.01295 0.09672 0.10968 0.57815 D167 2.57144 0.00074 0.01178 0.09979 0.11156 2.68300 D168 -1.65825 0.00067 0.01253 0.11014 0.12267 -1.53559 D169 -2.36471 -0.00036 -0.00042 0.01680 0.01637 -2.34834 D170 -0.33141 0.00012 -0.00033 0.01920 0.01885 -0.31255 D171 1.78693 0.00001 -0.00079 0.01361 0.01280 1.79973 D172 1.83381 -0.00055 -0.00093 0.00290 0.00197 1.83578 D173 -2.41607 -0.00008 -0.00084 0.00530 0.00445 -2.41162 D174 -0.29773 -0.00019 -0.00130 -0.00030 -0.00161 -0.29934 D175 -0.21372 -0.00048 -0.00054 0.01160 0.01107 -0.20265 D176 1.81959 -0.00001 -0.00045 0.01400 0.01355 1.83314 D177 -2.34526 -0.00011 -0.00092 0.00841 0.00749 -2.33777 D178 1.67486 -0.00070 -0.00105 -0.05102 -0.05207 1.62279 D179 -0.49587 -0.00030 -0.00070 -0.04250 -0.04318 -0.53904 D180 -2.57657 -0.00034 -0.00070 -0.04073 -0.04146 -2.61802 D181 0.08641 -0.00085 -0.00062 -0.01646 -0.01707 0.06934 D182 -2.97667 -0.00105 -0.00075 -0.00950 -0.01026 -2.98693 D183 -1.26250 -0.00009 0.00212 -0.01937 -0.01725 -1.27975 D184 0.88362 -0.00129 0.00226 -0.02576 -0.02349 0.86013 D185 2.95009 -0.00060 0.00183 -0.02534 -0.02352 2.92657 Item Value Threshold Converged? Maximum Force 0.004541 0.000450 NO RMS Force 0.000949 0.000300 NO Maximum Displacement 0.478772 0.001800 NO RMS Displacement 0.066987 0.001200 NO Predicted change in Energy=-2.027264D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:49:45 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 -4.034886 0.370205 1.679785 2 6 0 -3.101516 -0.871042 -0.161997 3 6 0 -4.088314 -0.084419 -1.023585 4 6 0 -5.452515 -0.004923 -0.310233 5 6 0 -5.242256 0.475030 1.102023 6 1 0 -4.226792 -0.614894 -1.974680 7 1 0 -6.050433 0.730221 -0.856261 8 1 0 -6.048880 0.985401 1.615248 9 1 0 -3.407753 -1.913678 -0.035288 10 8 0 -2.957076 -0.253521 1.119863 11 8 0 -1.788489 -0.762193 -0.653206 12 8 0 -3.617384 1.242838 -1.214303 13 1 0 -2.878363 1.236478 -1.847525 14 8 0 -6.160450 -1.240045 -0.401034 15 1 0 -5.928426 -1.785448 0.366652 16 6 0 -3.556280 1.163937 2.872654 17 8 0 -4.275407 1.247632 3.985461 18 8 0 -2.503819 1.771565 2.774209 19 6 0 -5.421348 0.426522 4.265986 20 1 0 -5.435529 0.297402 5.348592 21 1 0 -6.330360 0.942751 3.948117 22 1 0 -5.353009 -0.545700 3.772512 23 6 0 -0.075593 -0.835296 -2.219062 24 6 0 0.991960 -1.177574 -0.069741 25 6 0 0.835114 -2.653039 -0.455738 26 6 0 -0.609421 -2.920572 -0.964701 27 6 0 -1.229661 -1.656700 -1.608894 28 1 0 0.540180 -1.472356 -2.857554 29 1 0 0.991866 -3.245844 0.458862 30 1 0 -0.515150 -3.683838 -1.749002 31 1 0 -1.967661 -1.937884 -2.369354 32 1 0 0.304358 -0.964285 0.757330 33 8 0 0.704909 -0.294880 -1.148511 34 8 0 2.291550 -0.916667 0.433691 35 8 0 1.731606 -3.032281 -1.479180 36 1 0 2.650608 -2.938971 -1.137668 37 8 0 -1.493815 -3.332803 0.062965 38 1 0 -1.247460 -4.229127 0.341350 39 6 0 -0.595456 0.350677 -3.034019 40 8 0 -0.423069 0.105252 -4.328132 41 8 0 -1.168962 1.322630 -2.575338 42 6 0 -0.959014 1.083805 -5.255283 43 1 0 -2.033749 1.201123 -5.100456 44 1 0 -0.459166 2.043746 -5.110547 45 1 0 -0.752377 0.684474 -6.246445 46 6 0 3.859260 0.843650 0.751423 47 6 0 5.985599 -0.209173 0.807879 48 6 0 5.722829 -0.440650 -0.705683 49 6 0 4.316070 -1.012822 -0.926748 50 6 0 3.216933 -0.098396 -0.279631 51 1 0 4.366976 1.648896 0.205699 52 1 0 6.458091 -1.165367 -1.086173 53 1 0 4.139242 -1.096528 -2.001581 54 1 0 2.713710 0.486652 -1.043945 55 1 0 6.387988 -1.107416 1.285024 56 8 0 4.805202 0.090204 1.514468 57 8 0 6.885337 0.885120 0.973268 58 1 0 7.796829 0.555096 0.896303 59 8 0 5.790778 0.780024 -1.421219 60 1 0 6.463697 1.320851 -0.962229 61 8 0 4.249294 -2.349914 -0.413769 62 1 0 3.924821 -2.281622 0.501523 63 6 0 2.801902 1.531924 1.618068 64 8 0 3.056494 1.953972 2.849634 65 8 0 1.708786 1.781502 1.129485 66 6 0 4.352268 1.903033 3.503095 67 1 0 4.602341 0.883009 3.784512 68 1 0 5.128809 2.316656 2.856950 69 1 0 4.226901 2.527282 4.387672 70 19 0 -0.773392 1.616830 0.587360 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1322391 0.0569787 0.0480449 Leave Link 202 at Thu Oct 23 00:49:45 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 5886.5201599064 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 23 00:49:45 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.79D-04 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= 651 651 651 652 652 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:49:46 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 00:49:46 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_input0081-185347/Gau-62841.chk" B after Tr= 0.008359 -0.009210 0.011848 Rot= 0.999999 -0.001406 0.000173 -0.000147 Ang= -0.16 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -2771.82561652171 Leave Link 401 at Thu Oct 23 00:49:58 2014, MaxMem= 1048576000 cpu: 91.4 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.97468450003 DIIS: error= 2.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.97468450003 IErMin= 1 ErrMin= 2.54D-03 ErrMax= 2.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 1.14D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.909 Goal= None Shift= 0.000 GapD= 0.909 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.03D-04 MaxDP=2.53D-02 OVMax= 2.48D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.03D-04 CP: 1.00D+00 E= -2771.99545331597 Delta-E= -0.020768815943 Rises=F Damp=F DIIS: error= 3.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99545331597 IErMin= 2 ErrMin= 3.60D-04 ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-04 BMatP= 1.14D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03 Coeff-Com: -0.356D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.355D-01 0.104D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.42D-05 MaxDP=6.00D-03 DE=-2.08D-02 OVMax= 6.88D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.17D-05 CP: 1.00D+00 1.06D+00 E= -2771.99529062545 Delta-E= 0.000162690525 Rises=F Damp=F DIIS: error= 6.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99545331597 IErMin= 2 ErrMin= 3.60D-04 ErrMax= 6.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-04 BMatP= 3.29D-04 IDIUse=3 WtCom= 2.87D-01 WtEn= 7.13D-01 Coeff-Com: -0.455D-01 0.656D+00 0.389D+00 Coeff-En: 0.000D+00 0.600D+00 0.400D+00 Coeff: -0.131D-01 0.616D+00 0.397D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.14D-05 MaxDP=5.70D-03 DE= 1.63D-04 OVMax= 5.60D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.02D-05 CP: 1.00D+00 1.08D+00 4.22D-01 E= -2771.99581988872 Delta-E= -0.000529263280 Rises=F Damp=F DIIS: error= 1.68D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99581988872 IErMin= 4 ErrMin= 1.68D-04 ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-05 BMatP= 3.29D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: -0.199D-01 0.212D+00 0.246D+00 0.562D+00 Coeff-En: 0.000D+00 0.000D+00 0.584D-01 0.942D+00 Coeff: -0.199D-01 0.211D+00 0.246D+00 0.563D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=1.46D-03 DE=-5.29D-04 OVMax= 1.53D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.63D-06 CP: 1.00D+00 1.08D+00 5.03D-01 6.69D-01 E= -2771.99586202489 Delta-E= -0.000042136169 Rises=F Damp=F DIIS: error= 4.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99586202489 IErMin= 5 ErrMin= 4.41D-05 ErrMax= 4.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-06 BMatP= 6.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.772D-02 0.679D-01 0.115D+00 0.348D+00 0.478D+00 Coeff: -0.772D-02 0.679D-01 0.115D+00 0.348D+00 0.478D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=3.12D-04 DE=-4.21D-05 OVMax= 3.08D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.22D-06 CP: 1.00D+00 1.08D+00 5.10D-01 7.41D-01 6.88D-01 E= -2771.99586668512 Delta-E= -0.000004660224 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99586668512 IErMin= 6 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-07 BMatP= 6.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-03-0.336D-02 0.142D-01 0.735D-01 0.216D+00 0.700D+00 Coeff: -0.356D-03-0.336D-02 0.142D-01 0.735D-01 0.216D+00 0.700D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=7.62D-05 DE=-4.66D-06 OVMax= 1.11D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.12D-07 CP: 1.00D+00 1.08D+00 5.15D-01 7.54D-01 7.26D-01 CP: 7.70D-01 E= -2771.99586691310 Delta-E= -0.000000227981 Rises=F Damp=F DIIS: error= 5.81D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99586691310 IErMin= 7 ErrMin= 5.81D-06 ErrMax= 5.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-08 BMatP= 3.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-03-0.752D-02-0.119D-02 0.133D-01 0.831D-01 0.386D+00 Coeff-Com: 0.525D+00 Coeff: 0.407D-03-0.752D-02-0.119D-02 0.133D-01 0.831D-01 0.386D+00 Coeff: 0.525D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.01D-07 MaxDP=4.00D-05 DE=-2.28D-07 OVMax= 7.65D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.91D-07 CP: 1.00D+00 1.08D+00 5.15D-01 7.56D-01 7.37D-01 CP: 8.20D-01 6.75D-01 E= -2771.99586694892 Delta-E= -0.000000035820 Rises=F Damp=F DIIS: error= 3.10D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99586694892 IErMin= 8 ErrMin= 3.10D-06 ErrMax= 3.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 5.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-03-0.463D-02-0.286D-02-0.175D-02 0.253D-01 0.161D+00 Coeff-Com: 0.353D+00 0.470D+00 Coeff: 0.319D-03-0.463D-02-0.286D-02-0.175D-02 0.253D-01 0.161D+00 Coeff: 0.353D+00 0.470D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=1.77D-05 DE=-3.58D-08 OVMax= 3.27D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 1.08D+00 5.15D-01 7.57D-01 7.42D-01 CP: 8.28D-01 7.32D-01 6.25D-01 E= -2771.99586695800 Delta-E= -0.000000009077 Rises=F Damp=F DIIS: error= 5.13D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99586695800 IErMin= 9 ErrMin= 5.13D-07 ErrMax= 5.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-10 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03-0.140D-02-0.138D-02-0.299D-02 0.128D-02 0.294D-01 Coeff-Com: 0.114D+00 0.255D+00 0.606D+00 Coeff: 0.112D-03-0.140D-02-0.138D-02-0.299D-02 0.128D-02 0.294D-01 Coeff: 0.114D+00 0.255D+00 0.606D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=5.36D-08 MaxDP=4.18D-06 DE=-9.08D-09 OVMax= 6.70D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.19D-08 CP: 1.00D+00 1.08D+00 5.15D-01 7.57D-01 7.43D-01 CP: 8.33D-01 7.44D-01 6.79D-01 7.77D-01 E= -2771.99586695877 Delta-E= -0.000000000775 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99586695877 IErMin=10 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-11 BMatP= 8.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-04-0.442D-04-0.276D-03-0.118D-02-0.269D-02-0.698D-02 Coeff-Com: 0.762D-02 0.599D-01 0.303D+00 0.640D+00 Coeff: 0.118D-04-0.442D-04-0.276D-03-0.118D-02-0.269D-02-0.698D-02 Coeff: 0.762D-02 0.599D-01 0.303D+00 0.640D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=1.02D-06 DE=-7.75D-10 OVMax= 1.82D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 1.08D+00 5.15D-01 7.57D-01 7.43D-01 CP: 8.33D-01 7.52D-01 6.94D-01 8.40D-01 7.70D-01 E= -2771.99586695865 Delta-E= 0.000000000116 Rises=F Damp=F DIIS: error= 4.92D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2771.99586695877 IErMin=11 ErrMin= 4.92D-08 ErrMax= 4.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 9.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-05 0.929D-04-0.318D-04-0.373D-03-0.152D-02-0.616D-02 Coeff-Com: -0.553D-02 0.107D-01 0.112D+00 0.352D+00 0.539D+00 Coeff: -0.267D-05 0.929D-04-0.318D-04-0.373D-03-0.152D-02-0.616D-02 Coeff: -0.553D-02 0.107D-01 0.112D+00 0.352D+00 0.539D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.21D-09 MaxDP=4.28D-07 DE= 1.16D-10 OVMax= 6.00D-07 SCF Done: E(RB3LYP) = -2771.99586696 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0072 KE= 2.752269764586D+03 PE=-1.825441572176D+04 EE= 6.843629930312D+03 Leave Link 502 at Thu Oct 23 00:52:55 2014, MaxMem= 1048576000 cpu: 1412.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 00:52:56 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 Thu Oct 23 00:52:56 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 00:53:47 2014, MaxMem= 1048576000 cpu: 404.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 8.59676330D-01-9.05441425D-01 2.19399062D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326718 0.002726989 0.001545189 2 6 -0.002463115 -0.000223479 -0.000824025 3 6 0.001195996 0.003031018 -0.001284297 4 6 0.000853535 0.000734739 -0.000010344 5 6 0.000007298 -0.001317570 -0.000305253 6 1 -0.000850766 -0.000032699 -0.000728088 7 1 -0.000480860 0.000165380 0.000047272 8 1 0.000112735 0.000205015 -0.000332051 9 1 0.001229715 -0.000560867 0.000393419 10 8 0.000901863 -0.002507939 -0.000236096 11 8 0.002160368 -0.000529275 0.002167463 12 8 -0.005164914 -0.000913611 0.002638254 13 1 0.000820215 -0.000550452 0.000100505 14 8 0.000637154 -0.000543788 -0.000153303 15 1 -0.000450552 0.000352094 0.000221762 16 6 0.001282803 -0.001264918 -0.004066002 17 8 0.000683559 0.002384066 0.002223673 18 8 -0.000703702 -0.000608302 0.001709842 19 6 -0.001632007 -0.001678958 -0.000523120 20 1 0.000364526 0.000326159 -0.000101938 21 1 -0.000464110 0.000127313 0.000419137 22 1 0.000376401 0.000273275 0.000123860 23 6 0.002220931 0.001109306 0.000697640 24 6 0.002157391 0.001274610 -0.000777953 25 6 -0.000252434 -0.001077653 -0.000696454 26 6 0.000245112 -0.000518323 -0.000287164 27 6 -0.000566841 0.000511083 -0.000670070 28 1 -0.000020539 -0.000368414 -0.000121186 29 1 -0.000241734 -0.000005140 0.000553866 30 1 0.000047113 0.000045036 -0.000324674 31 1 -0.000397603 -0.000195144 0.000013816 32 1 0.000052599 -0.000077555 0.000599871 33 8 -0.000856034 -0.000581984 0.000367877 34 8 -0.001548505 -0.001430591 0.000965409 35 8 -0.001191405 0.001169244 0.000415137 36 1 0.000000293 -0.000452098 -0.000668390 37 8 0.000363156 -0.000179485 0.000360768 38 1 0.000067575 0.000090940 -0.000331564 39 6 -0.002230169 -0.011064817 -0.001498176 40 8 -0.000948358 0.004001486 -0.001131087 41 8 0.004075520 0.004874000 -0.000296847 42 6 0.000133834 0.000672683 -0.000345399 43 1 0.000040683 -0.000197881 0.000233004 44 1 -0.000023458 -0.000127849 0.000074129 45 1 0.000292298 -0.000249391 0.000104110 46 6 0.000906391 -0.000744512 -0.001964874 47 6 0.000648074 0.000682583 0.000727487 48 6 -0.001309467 -0.000342666 -0.000045188 49 6 -0.000140806 -0.001794746 0.000679615 50 6 0.001235916 0.001494687 -0.000538013 51 1 0.000498021 0.000022438 0.000116640 52 1 0.000164068 0.000342904 0.000212170 53 1 0.000434184 0.000622986 -0.000195097 54 1 -0.000678331 -0.000314347 0.000054336 55 1 0.000009426 -0.000437761 -0.000498297 56 8 -0.000509036 0.000212444 0.000386555 57 8 0.001234209 -0.000684137 -0.002294793 58 1 -0.000566094 0.000341041 0.002311220 59 8 0.001200059 0.001043860 -0.000106478 60 1 -0.001289157 -0.000773301 -0.000918353 61 8 0.000233591 0.000991026 -0.000027419 62 1 0.000310945 0.000059387 0.000306681 63 6 0.000497987 0.002121646 0.002105843 64 8 0.000238224 -0.002237867 -0.000780200 65 8 0.003872643 -0.000889853 0.001479233 66 6 -0.000237565 0.002611948 -0.000184002 67 1 -0.000327499 -0.000480460 0.000215206 68 1 0.000136625 -0.000838391 0.000510261 69 1 -0.000225126 0.000261139 -0.000112403 70 19 -0.006499569 0.001913702 -0.001702652 ------------------------------------------------------------------- Cartesian Forces: Max 0.011064817 RMS 0.001506801 Leave Link 716 at Thu Oct 23 00:53:47 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009666592 RMS 0.002163822 Search for a local minimum. Step number 42 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21638D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 41 42 DE= -4.54D-04 DEPred=-2.03D-03 R= 2.24D-01 Trust test= 2.24D-01 RLast= 4.73D-01 DXMaxT set to 2.81D+00 ITU= 0 1 1 1 1 1 1 1 0 0 1 1 1 1 0 1 1 1 0 0 ITU= -1 1 0 1 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00315 0.00331 0.00468 0.00527 Eigenvalues --- 0.00572 0.00640 0.00690 0.00801 0.00966 Eigenvalues --- 0.01088 0.01230 0.01350 0.01451 0.01482 Eigenvalues --- 0.01518 0.01570 0.01578 0.01625 0.01642 Eigenvalues --- 0.01673 0.01744 0.01753 0.01853 0.02057 Eigenvalues --- 0.02182 0.02398 0.02461 0.02574 0.02895 Eigenvalues --- 0.03160 0.03372 0.03562 0.03698 0.04033 Eigenvalues --- 0.04182 0.04340 0.04503 0.04536 0.04610 Eigenvalues --- 0.04686 0.04755 0.04893 0.04914 0.05000 Eigenvalues --- 0.05070 0.05220 0.05314 0.05567 0.05668 Eigenvalues --- 0.05737 0.05945 0.06022 0.06246 0.06397 Eigenvalues --- 0.06446 0.06527 0.06664 0.06827 0.06835 Eigenvalues --- 0.06969 0.07113 0.07250 0.07449 0.07462 Eigenvalues --- 0.07653 0.07917 0.08035 0.08642 0.08966 Eigenvalues --- 0.09625 0.09844 0.10187 0.10209 0.10355 Eigenvalues --- 0.10390 0.10676 0.10788 0.10826 0.10928 Eigenvalues --- 0.10999 0.11952 0.12289 0.12735 0.14467 Eigenvalues --- 0.15046 0.15248 0.15350 0.15715 0.15771 Eigenvalues --- 0.15884 0.15912 0.15942 0.15957 0.15990 Eigenvalues --- 0.15999 0.16003 0.16009 0.16018 0.16054 Eigenvalues --- 0.16076 0.16134 0.16282 0.16762 0.16999 Eigenvalues --- 0.17483 0.17892 0.17978 0.18520 0.18860 Eigenvalues --- 0.19662 0.20050 0.20687 0.21018 0.21183 Eigenvalues --- 0.21672 0.22302 0.22841 0.23648 0.24181 Eigenvalues --- 0.24414 0.24626 0.24961 0.25175 0.25331 Eigenvalues --- 0.25601 0.25767 0.26218 0.26476 0.26635 Eigenvalues --- 0.26969 0.27195 0.27778 0.27964 0.28757 Eigenvalues --- 0.29526 0.30337 0.30524 0.30955 0.31135 Eigenvalues --- 0.31411 0.31491 0.31547 0.31705 0.31743 Eigenvalues --- 0.31815 0.31831 0.31930 0.31982 0.32057 Eigenvalues --- 0.32084 0.32740 0.33730 0.34002 0.34009 Eigenvalues --- 0.34036 0.34090 0.34215 0.34230 0.34332 Eigenvalues --- 0.34366 0.34400 0.34496 0.35062 0.38360 Eigenvalues --- 0.38935 0.40371 0.40801 0.41524 0.42171 Eigenvalues --- 0.42265 0.42523 0.42927 0.43494 0.43735 Eigenvalues --- 0.44028 0.44455 0.44510 0.44886 0.45098 Eigenvalues --- 0.45340 0.45399 0.46861 0.47674 0.49377 Eigenvalues --- 0.50729 0.52767 0.54809 0.56229 0.56643 Eigenvalues --- 0.57485 0.57578 0.57655 0.57865 0.58005 Eigenvalues --- 0.58246 0.59873 0.68895 0.93548 0.95925 Eigenvalues --- 0.98272 1.01266 2.27767 2.59236 RFO step: Lambda=-2.63941847D-03 EMin= 1.58714836D-03 Quartic linear search produced a step of -0.41560. Iteration 1 RMS(Cart)= 0.05362447 RMS(Int)= 0.00065870 Iteration 2 RMS(Cart)= 0.00137297 RMS(Int)= 0.00014371 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00014371 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014371 ITry= 1 IFail=0 DXMaxC= 2.66D-01 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53712 0.00035 -0.00031 0.00058 0.00026 2.53738 R2 2.58017 0.00099 0.00086 0.00386 0.00473 2.58490 R3 2.85468 -0.00043 -0.00270 0.00212 -0.00058 2.85410 R4 2.88756 0.00288 0.00035 0.00993 0.01027 2.89783 R5 2.06744 0.00023 0.00063 -0.00091 -0.00028 2.06716 R6 2.70261 0.00014 -0.00237 0.00721 0.00487 2.70748 R7 2.65718 0.00347 -0.00088 0.00683 0.00595 2.66313 R8 2.91302 -0.00097 0.00005 -0.00045 -0.00039 2.91263 R9 2.07454 0.00075 -0.00012 0.00173 0.00161 2.07615 R10 2.68564 -0.00317 0.00244 -0.00742 -0.00498 2.68067 R11 2.84655 -0.00019 0.00071 -0.00216 -0.00147 2.84508 R12 2.06671 0.00035 0.00056 0.00034 0.00090 2.06762 R13 2.69572 0.00007 -0.00075 0.00004 -0.00071 2.69501 R14 2.04800 -0.00014 -0.00071 0.00136 0.00065 2.04865 R15 2.68964 0.00228 -0.00219 0.00801 0.00581 2.69546 R16 1.83912 0.00056 0.00073 -0.00030 0.00043 1.83955 R17 1.83278 -0.00013 -0.00007 -0.00038 -0.00046 1.83233 R18 2.50878 0.00225 0.00221 0.00106 0.00327 2.51204 R19 2.30405 -0.00105 -0.00032 -0.00084 -0.00116 2.30290 R20 2.71628 0.00160 -0.00080 0.00428 0.00348 2.71976 R21 2.06050 -0.00015 -0.00008 -0.00013 -0.00021 2.06029 R22 2.06477 0.00033 -0.00051 0.00272 0.00222 2.06698 R23 2.06439 -0.00028 0.00095 -0.00245 -0.00150 2.06290 R24 2.91464 0.00355 -0.00190 0.00024 -0.00166 2.91298 R25 2.06378 0.00027 0.00004 0.00060 0.00064 2.06442 R26 2.70390 0.00520 0.00392 -0.00762 -0.00370 2.70020 R27 2.89131 0.00404 0.00250 -0.00076 0.00174 2.89305 R28 2.89726 0.00056 0.00065 0.00231 0.00297 2.90023 R29 2.07211 0.00040 0.00001 0.00185 0.00186 2.07397 R30 2.68932 0.00265 0.00020 0.00099 0.00120 2.69052 R31 2.67945 0.00522 0.00150 -0.00236 -0.00085 2.67860 R32 2.93808 -0.00187 -0.00019 0.00155 0.00136 2.93945 R33 2.08083 0.00043 0.00036 0.00079 0.00115 2.08198 R34 2.66910 -0.00077 -0.00032 -0.00022 -0.00054 2.66857 R35 2.92575 -0.00046 0.00087 0.00179 0.00265 2.92840 R36 2.07577 0.00020 0.00026 0.00029 0.00055 2.07632 R37 2.67794 -0.00022 0.00069 -0.00147 -0.00078 2.67716 R38 2.07182 0.00031 0.00047 -0.00009 0.00037 2.07220 R39 2.69558 0.00408 0.00225 -0.00018 0.00207 2.69765 R40 1.86107 -0.00027 -0.00051 0.00025 -0.00025 1.86081 R41 1.83370 -0.00016 -0.00016 -0.00025 -0.00041 1.83330 R42 2.51034 0.00022 -0.00205 0.00492 0.00287 2.51321 R43 2.30205 0.00186 0.00190 -0.00074 0.00116 2.30320 R44 7.25743 -0.00067 -0.02375 0.05204 0.02829 7.28573 R45 2.74135 -0.00014 0.00067 -0.00161 -0.00094 2.74041 R46 2.06386 -0.00003 -0.00019 0.00029 0.00010 2.06396 R47 2.06342 -0.00011 -0.00012 0.00005 -0.00006 2.06336 R48 2.05674 0.00005 -0.00004 0.00027 0.00024 2.05697 R49 2.90496 0.00445 -0.00109 0.00832 0.00724 2.91220 R50 2.07355 0.00019 0.00138 -0.00189 -0.00051 2.07303 R51 2.70219 -0.00015 -0.00371 0.00438 0.00066 2.70285 R52 2.89246 -0.00065 0.00211 0.00158 0.00370 2.89615 R53 2.93577 -0.00040 -0.00097 0.00509 0.00412 2.93989 R54 2.06701 0.00015 -0.00013 0.00130 0.00117 2.06817 R55 2.66058 -0.00021 0.00075 -0.00079 -0.00003 2.66055 R56 2.69534 0.00016 -0.00091 0.00105 0.00014 2.69548 R57 2.90011 -0.00077 0.00107 -0.00180 -0.00073 2.89938 R58 2.07921 -0.00019 -0.00009 -0.00063 -0.00072 2.07849 R59 2.67692 0.00074 0.00108 0.00054 0.00162 2.67854 R60 2.96575 0.00113 -0.00129 0.00370 0.00241 2.96816 R61 2.06451 0.00007 0.00074 -0.00048 0.00026 2.06477 R62 2.70925 -0.00090 -0.00068 -0.00113 -0.00181 2.70744 R63 2.05250 0.00011 -0.00056 0.00182 0.00126 2.05376 R64 1.83766 -0.00083 0.00055 -0.00258 -0.00203 1.83563 R65 1.84767 -0.00175 -0.00105 -0.00156 -0.00261 1.84507 R66 1.83965 0.00019 0.00022 -0.00048 -0.00026 1.83939 R67 2.50679 -0.00062 -0.00054 0.00000 -0.00054 2.50625 R68 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-0.00018 -0.00221 -0.00243 0.52278 D105 2.65001 -0.00038 -0.00046 -0.00717 -0.00765 2.64236 D106 2.81649 -0.00177 -0.00236 0.00519 0.00284 2.81932 D107 -1.49605 0.00089 -0.00033 0.00344 0.00308 -1.49297 D108 0.62875 0.00006 -0.00060 -0.00152 -0.00213 0.62661 D109 0.72034 -0.00176 -0.00186 0.00328 0.00143 0.72177 D110 2.69099 0.00091 0.00017 0.00153 0.00168 2.69267 D111 -1.46740 0.00007 -0.00011 -0.00343 -0.00354 -1.47094 D112 -1.22469 0.00074 0.00174 -0.00306 -0.00132 -1.22601 D113 2.90914 -0.00082 0.00003 -0.00385 -0.00381 2.90533 D114 0.85772 -0.00019 0.00223 -0.00695 -0.00472 0.85300 D115 2.36721 0.00689 0.00788 -0.01430 -0.00643 2.36078 D116 -1.84442 0.00459 0.00667 -0.01281 -0.00614 -1.85055 D117 0.28286 0.00291 0.00800 -0.01718 -0.00917 0.27369 D118 3.05889 0.00150 0.02868 0.02645 0.05381 3.11269 D119 0.00598 -0.00547 -0.02577 -0.02350 -0.04777 -0.04179 D120 -1.01096 0.00462 -0.00524 0.02284 0.01743 -0.99353 D121 -1.01649 -0.00012 0.00481 -0.01083 -0.00602 -1.02251 D122 1.09499 -0.00007 0.00497 -0.01036 -0.00539 1.08960 D123 -3.10343 -0.00011 0.00407 -0.00943 -0.00536 -3.10879 D124 -2.88479 -0.00147 0.01001 -0.01591 -0.00591 -2.89070 D125 1.33703 0.00040 0.01063 -0.01571 -0.00507 1.33196 D126 -0.78334 0.00067 0.00753 -0.01463 -0.00709 -0.79043 D127 1.31603 -0.00177 0.00686 -0.00692 -0.00006 1.31597 D128 -0.74533 0.00010 0.00748 -0.00672 0.00077 -0.74456 D129 -2.86571 0.00037 0.00439 -0.00564 -0.00125 -2.86695 D130 -0.86409 -0.00057 0.00380 0.00199 0.00579 -0.85830 D131 -2.92545 0.00129 0.00443 0.00219 0.00662 -2.91883 D132 1.23736 0.00156 0.00133 0.00327 0.00460 1.24196 D133 1.29080 0.00030 0.00184 -0.01230 -0.01045 1.28035 D134 -0.76698 0.00058 0.00196 -0.01522 -0.01321 -0.78019 D135 -2.82847 0.00296 0.00356 -0.01311 -0.00958 -2.83805 D136 2.67469 0.00017 -0.01410 0.01867 0.00456 2.67925 D137 -0.55252 0.00005 -0.01118 0.02485 0.01367 -0.53885 D138 -1.56344 0.00092 -0.01857 0.03293 0.01437 -1.54907 D139 1.49254 0.00081 -0.01565 0.03911 0.02348 1.51602 D140 0.54334 -0.00077 -0.01577 0.01770 0.00192 0.54526 D141 -2.68387 -0.00088 -0.01284 0.02388 0.01104 -2.67283 D142 1.53161 -0.00027 0.00658 -0.02939 -0.02281 1.50880 D143 -0.54584 -0.00023 0.01200 -0.03862 -0.02662 -0.57246 D144 -2.68379 -0.00027 0.00785 -0.02439 -0.01652 -2.70031 D145 -0.52501 -0.00014 0.00717 -0.02213 -0.01497 -0.53998 D146 -2.60245 -0.00010 0.01258 -0.03135 -0.01878 -2.62124 D147 1.54278 -0.00014 0.00843 -0.01712 -0.00868 1.53410 D148 -2.61663 -0.00021 0.01150 -0.03592 -0.02444 -2.64106 D149 1.58912 -0.00017 0.01691 -0.04515 -0.02825 1.56087 D150 -0.54884 -0.00021 0.01276 -0.03091 -0.01815 -0.56698 D151 -0.59174 0.00035 -0.00804 0.02418 0.01615 -0.57559 D152 -2.71039 0.00048 -0.00738 0.02963 0.02224 -2.68815 D153 1.51606 0.00079 -0.00523 0.02718 0.02196 1.53802 D154 -1.48488 -0.00145 0.05608 -0.12451 -0.06840 -1.55328 D155 0.66120 -0.00118 0.06049 -0.13168 -0.07120 0.58999 D156 2.66076 -0.00121 0.05763 -0.13110 -0.07350 2.58726 D157 0.96228 0.00034 0.00106 0.00551 0.00658 0.96885 D158 3.07271 0.00037 -0.00298 0.00972 0.00675 3.07946 D159 -1.19824 0.00028 -0.00222 0.01103 0.00881 -1.18943 D160 3.04282 -0.00005 0.00050 0.00219 0.00269 3.04551 D161 -1.12993 -0.00002 -0.00353 0.00640 0.00287 -1.12706 D162 0.88230 -0.00011 -0.00277 0.00771 0.00493 0.88723 D163 -1.14575 -0.00042 -0.00026 -0.00336 -0.00361 -1.14937 D164 0.96468 -0.00039 -0.00429 0.00085 -0.00344 0.96125 D165 2.97692 -0.00048 -0.00353 0.00216 -0.00138 2.97554 D166 0.57815 -0.00017 -0.04558 0.04232 -0.00327 0.57489 D167 2.68300 0.00011 -0.04636 0.05018 0.00382 2.68682 D168 -1.53559 -0.00008 -0.05098 0.05727 0.00629 -1.52930 D169 -2.34834 -0.00206 -0.00681 0.00313 -0.00367 -2.35200 D170 -0.31255 0.00026 -0.00784 0.00712 -0.00070 -0.31326 D171 1.79973 0.00059 -0.00532 0.00744 0.00213 1.80186 D172 1.83578 -0.00179 -0.00082 -0.00224 -0.00306 1.83272 D173 -2.41162 0.00053 -0.00185 0.00174 -0.00010 -2.41172 D174 -0.29934 0.00086 0.00067 0.00207 0.00274 -0.29660 D175 -0.20265 -0.00212 -0.00460 -0.00272 -0.00733 -0.20998 D176 1.83314 0.00021 -0.00563 0.00126 -0.00437 1.82877 D177 -2.33777 0.00054 -0.00311 0.00159 -0.00153 -2.33930 D178 1.62279 0.00084 0.02164 -0.03664 -0.01499 1.60780 D179 -0.53904 -0.00104 0.01794 -0.02758 -0.00964 -0.54869 D180 -2.61802 -0.00050 0.01723 -0.03098 -0.01374 -2.63176 D181 0.06934 -0.00013 0.00709 -0.04023 -0.03315 0.03619 D182 -2.98693 0.00001 0.00426 -0.04670 -0.04242 -3.02936 D183 -1.27975 -0.00083 0.00717 -0.04778 -0.04061 -1.32036 D184 0.86013 -0.00084 0.00976 -0.05678 -0.04702 0.81310 D185 2.92657 -0.00037 0.00978 -0.05208 -0.04229 2.88428 Item Value Threshold Converged? Maximum Force 0.009667 0.000450 NO RMS Force 0.002164 0.000300 NO Maximum Displacement 0.266132 0.001800 NO RMS Displacement 0.053957 0.001200 NO Predicted change in Energy=-2.015052D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:53:47 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.060685 0.375306 1.710288 2 6 0 -3.119945 -0.874777 -0.135045 3 6 0 -4.104776 -0.082207 -1.003064 4 6 0 -5.468484 0.021423 -0.292323 5 6 0 -5.260236 0.499755 1.119952 6 1 0 -4.258305 -0.617456 -1.950152 7 1 0 -6.059203 0.760307 -0.842084 8 1 0 -6.063294 1.020609 1.628947 9 1 0 -3.420645 -1.919856 -0.016751 10 8 0 -2.988693 -0.269363 1.156844 11 8 0 -1.799583 -0.765962 -0.615510 12 8 0 -3.625482 1.235810 -1.216111 13 1 0 -2.892188 1.203978 -1.855543 14 8 0 -6.189338 -1.205925 -0.380935 15 1 0 -5.978101 -1.742051 0.398885 16 6 0 -3.600756 1.143039 2.926897 17 8 0 -4.350451 1.229876 4.021199 18 8 0 -2.534917 1.731270 2.871615 19 6 0 -5.520901 0.426349 4.257398 20 1 0 -5.558495 0.271521 5.335952 21 1 0 -6.411617 0.973481 3.935417 22 1 0 -5.462202 -0.533647 3.741031 23 6 0 -0.098465 -0.853216 -2.199878 24 6 0 0.998040 -1.170370 -0.066786 25 6 0 0.841680 -2.646944 -0.454977 26 6 0 -0.611023 -2.927072 -0.935312 27 6 0 -1.248223 -1.667086 -1.573904 28 1 0 0.518959 -1.504562 -2.822746 29 1 0 1.023994 -3.241778 0.454283 30 1 0 -0.524128 -3.689122 -1.722053 31 1 0 -1.993862 -1.951152 -2.326083 32 1 0 0.327101 -0.963490 0.776742 33 8 0 0.681376 -0.292455 -1.142001 34 8 0 2.306038 -0.907444 0.411943 35 8 0 1.714832 -3.011175 -1.503354 36 1 0 2.643550 -2.910219 -1.192023 37 8 0 -1.469192 -3.352022 0.108709 38 1 0 -1.207352 -4.247133 0.375888 39 6 0 -0.613798 0.309602 -3.051966 40 8 0 -0.391672 0.052964 -4.337858 41 8 0 -1.136838 1.330040 -2.638909 42 6 0 -0.855404 1.042677 -5.290951 43 1 0 -1.932938 1.188178 -5.187711 44 1 0 -0.337431 1.989305 -5.124190 45 1 0 -0.611546 0.633492 -6.269694 46 6 0 3.874023 0.859300 0.747269 47 6 0 6.003642 -0.190182 0.771507 48 6 0 5.724585 -0.394679 -0.745262 49 6 0 4.320844 -0.973889 -0.964489 50 6 0 3.223476 -0.072083 -0.293984 51 1 0 4.379759 1.672605 0.212312 52 1 0 6.466550 -1.103126 -1.141938 53 1 0 4.136328 -1.044029 -2.039138 54 1 0 2.708717 0.520720 -1.045480 55 1 0 6.397333 -1.103044 1.229181 56 8 0 4.832131 0.104746 1.494533 57 8 0 6.921811 0.887185 0.947059 58 1 0 7.826930 0.535611 0.920095 59 8 0 5.780389 0.834969 -1.448071 60 1 0 6.452463 1.379885 -0.995662 61 8 0 4.268291 -2.316574 -0.467384 62 1 0 3.962621 -2.259003 0.454945 63 6 0 2.824246 1.526795 1.642374 64 8 0 3.101108 1.932033 2.874472 65 8 0 1.717150 1.766603 1.184143 66 6 0 4.401362 1.844855 3.512937 67 1 0 4.609000 0.822316 3.818188 68 1 0 5.188368 2.201315 2.845297 69 1 0 4.317037 2.498653 4.381049 70 19 0 -0.894486 1.653047 0.550920 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1315333 0.0563939 0.0475062 Leave Link 202 at Thu Oct 23 00:53:47 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 5866.5782604191 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 23 00:53:47 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= 9.81D-04 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= 650 650 650 650 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:53:48 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 Thu Oct 23 00:53:49 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_input0081-185347/Gau-62841.chk" B after Tr= -0.015049 0.003330 0.003868 Rot= 0.999999 -0.000127 -0.000674 -0.000852 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= -2771.82514034084 Leave Link 401 at Thu Oct 23 00:54:00 2014, MaxMem= 1048576000 cpu: 91.1 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.98399527481 DIIS: error= 1.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.98399527481 IErMin= 1 ErrMin= 1.59D-03 ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-03 BMatP= 7.36D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.910 Goal= None Shift= 0.000 GapD= 0.910 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.37D-04 MaxDP=1.82D-02 OVMax= 1.61D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.37D-04 CP: 1.00D+00 E= -2771.99664324043 Delta-E= -0.012647965626 Rises=F Damp=F DIIS: error= 3.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99664324043 IErMin= 2 ErrMin= 3.28D-04 ErrMax= 3.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-04 BMatP= 7.36D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03 Coeff-Com: 0.414D-02 0.996D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.412D-02 0.996D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=7.35D-05 MaxDP=7.89D-03 DE=-1.26D-02 OVMax= 8.94D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.34D-05 CP: 1.00D+00 9.99D-01 E= -2771.99601810713 Delta-E= 0.000625133305 Rises=F Damp=F DIIS: error= 5.97D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99664324043 IErMin= 2 ErrMin= 3.28D-04 ErrMax= 5.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 3.88D-04 IDIUse=3 WtCom= 2.90D-01 WtEn= 7.10D-01 Coeff-Com: -0.455D-01 0.688D+00 0.357D+00 Coeff-En: 0.000D+00 0.710D+00 0.290D+00 Coeff: -0.132D-01 0.704D+00 0.309D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.21D-05 MaxDP=5.58D-03 DE= 6.25D-04 OVMax= 6.47D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 1.00D+00 1.04D+00 4.79D-01 E= -2771.99701502104 Delta-E= -0.000996913912 Rises=F Damp=F DIIS: error= 6.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99701502104 IErMin= 4 ErrMin= 6.41D-05 ErrMax= 6.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 3.88D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-01 0.270D+00 0.110D+00 0.642D+00 Coeff: -0.225D-01 0.270D+00 0.110D+00 0.642D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=9.26D-06 MaxDP=5.65D-04 DE=-9.97D-04 OVMax= 6.42D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.58D-06 CP: 1.00D+00 1.05D+00 4.29D-01 7.00D-01 E= -2771.99702425796 Delta-E= -0.000009236923 Rises=F Damp=F DIIS: error= 4.21D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99702425796 IErMin= 5 ErrMin= 4.21D-05 ErrMax= 4.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-06 BMatP= 1.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-02 0.709D-01 0.169D-01 0.398D+00 0.521D+00 Coeff: -0.734D-02 0.709D-01 0.169D-01 0.398D+00 0.521D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.29D-06 MaxDP=2.52D-04 DE=-9.24D-06 OVMax= 4.75D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.95D-06 CP: 1.00D+00 1.05D+00 4.32D-01 8.08D-01 6.87D-01 E= -2771.99702810835 Delta-E= -0.000003850389 Rises=F Damp=F DIIS: error= 9.42D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99702810835 IErMin= 6 ErrMin= 9.42D-06 ErrMax= 9.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-07 BMatP= 5.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.860D-02-0.173D-02 0.129D+00 0.244D+00 0.622D+00 Coeff: -0.141D-02 0.860D-02-0.173D-02 0.129D+00 0.244D+00 0.622D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=9.42D-07 MaxDP=6.84D-05 DE=-3.85D-06 OVMax= 1.43D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.85D-07 CP: 1.00D+00 1.05D+00 4.35D-01 8.23D-01 7.15D-01 CP: 7.31D-01 E= -2771.99702825616 Delta-E= -0.000000147804 Rises=F Damp=F DIIS: error= 4.73D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99702825616 IErMin= 7 ErrMin= 4.73D-06 ErrMax= 4.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-08 BMatP= 2.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.987D-04-0.457D-02-0.345D-02 0.283D-01 0.851D-01 0.394D+00 Coeff-Com: 0.501D+00 Coeff: 0.987D-04-0.457D-02-0.345D-02 0.283D-01 0.851D-01 0.394D+00 Coeff: 0.501D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.20D-07 MaxDP=3.74D-05 DE=-1.48D-07 OVMax= 6.86D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.52D-07 CP: 1.00D+00 1.05D+00 4.35D-01 8.26D-01 7.26D-01 CP: 7.94D-01 5.61D-01 E= -2771.99702830635 Delta-E= -0.000000050191 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99702830635 IErMin= 8 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-09 BMatP= 6.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-03-0.430D-02-0.205D-02 0.930D-03 0.221D-01 0.169D+00 Coeff-Com: 0.318D+00 0.496D+00 Coeff: 0.259D-03-0.430D-02-0.205D-02 0.930D-03 0.221D-01 0.169D+00 Coeff: 0.318D+00 0.496D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=1.27D-05 DE=-5.02D-08 OVMax= 2.11D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.45D-08 CP: 1.00D+00 1.05D+00 4.35D-01 8.25D-01 7.31D-01 CP: 8.05D-01 6.30D-01 6.50D-01 E= -2771.99702831301 Delta-E= -0.000000006667 Rises=F Damp=F DIIS: error= 3.34D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99702831301 IErMin= 9 ErrMin= 3.34D-07 ErrMax= 3.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-10 BMatP= 9.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.160D-02-0.595D-03-0.335D-02-0.352D-03 0.343D-01 Coeff-Com: 0.969D-01 0.256D+00 0.619D+00 Coeff: 0.118D-03-0.160D-02-0.595D-03-0.335D-02-0.352D-03 0.343D-01 Coeff: 0.969D-01 0.256D+00 0.619D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=4.59D-08 MaxDP=3.23D-06 DE=-6.67D-09 OVMax= 3.73D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.21D-08 CP: 1.00D+00 1.05D+00 4.35D-01 8.26D-01 7.31D-01 CP: 8.10D-01 6.43D-01 7.11D-01 7.48D-01 E= -2771.99702831373 Delta-E= -0.000000000720 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99702831373 IErMin=10 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-11 BMatP= 6.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-04-0.276D-03-0.554D-04-0.164D-02-0.261D-02-0.236D-02 Coeff-Com: 0.117D-01 0.698D-01 0.307D+00 0.618D+00 Coeff: 0.272D-04-0.276D-03-0.554D-04-0.164D-02-0.261D-02-0.236D-02 Coeff: 0.117D-01 0.698D-01 0.307D+00 0.618D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=1.08D-06 DE=-7.20D-10 OVMax= 1.87D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.05D+00 4.35D-01 8.26D-01 7.31D-01 CP: 8.11D-01 6.45D-01 7.25D-01 8.02D-01 8.06D-01 E= -2771.99702831378 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 8.19D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.99702831378 IErMin=11 ErrMin= 8.19D-08 ErrMax= 8.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 6.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-06 0.572D-04 0.477D-04-0.488D-03-0.141D-02-0.574D-02 Coeff-Com: -0.585D-02 0.685D-02 0.986D-01 0.374D+00 0.534D+00 Coeff: 0.244D-06 0.572D-04 0.477D-04-0.488D-03-0.141D-02-0.574D-02 Coeff: -0.585D-02 0.685D-02 0.986D-01 0.374D+00 0.534D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.92D-09 MaxDP=5.51D-07 DE=-4.55D-11 OVMax= 1.44D-06 SCF Done: E(RB3LYP) = -2771.99702831 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0072 KE= 2.752163890014D+03 PE=-1.821440386381D+04 EE= 6.823664685067D+03 Leave Link 502 at Thu Oct 23 00:56:57 2014, MaxMem= 1048576000 cpu: 1412.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 00:56:58 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 Thu Oct 23 00:56:58 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 00:57:47 2014, MaxMem= 1048576000 cpu: 395.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.18830970D-01-8.98275708D-01 1.30734866D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001390652 0.000340731 0.000221465 2 6 -0.002533909 0.000249822 -0.000498014 3 6 -0.000203086 0.000319439 -0.001111871 4 6 0.000399739 0.000266196 0.000279146 5 6 0.000273187 -0.000553093 -0.000241611 6 1 -0.000057596 -0.000385840 0.000139151 7 1 0.000292888 0.000202988 -0.000097421 8 1 0.000196362 0.000056408 -0.000736832 9 1 0.000452879 -0.000429623 0.000239555 10 8 0.001573982 -0.000381437 0.000106148 11 8 -0.000318462 -0.000332126 0.001610429 12 8 -0.001183036 0.000358640 0.002430201 13 1 0.001229356 0.000951510 -0.000406645 14 8 0.000422232 -0.000962439 0.000147067 15 1 -0.000531278 -0.000096605 0.000250278 16 6 0.002483328 -0.000840508 -0.002733991 17 8 -0.000347027 0.000776098 0.000579705 18 8 0.000226622 -0.000359426 -0.000646115 19 6 -0.001215354 -0.000209995 0.000047608 20 1 0.000151929 0.000195632 0.000001415 21 1 0.000122940 -0.000480141 0.000613833 22 1 0.000150413 -0.000041215 0.000078747 23 6 -0.001757796 -0.000201811 -0.001295589 24 6 0.001875348 0.000830918 -0.000301420 25 6 0.000026865 -0.000487644 0.000142751 26 6 -0.000158247 -0.000182596 0.000212650 27 6 0.000493719 -0.000160619 -0.000145195 28 1 -0.000568181 0.000080143 -0.000381604 29 1 -0.000060530 -0.000037487 -0.000071062 30 1 0.000063459 0.000280450 -0.000340092 31 1 -0.000424323 -0.000326491 0.000468128 32 1 0.000102388 0.000653075 -0.000327550 33 8 -0.000193876 0.001515919 0.000659268 34 8 -0.000458279 -0.001553691 0.001439048 35 8 0.000414647 0.000181278 0.000175130 36 1 -0.000434207 -0.000373068 0.000415976 37 8 -0.000308771 0.001006140 0.000006410 38 1 -0.000059524 -0.000015757 -0.000086328 39 6 0.008612527 -0.002260987 -0.003930906 40 8 -0.002848543 0.000261785 -0.000091724 41 8 -0.002132697 0.000641107 0.004110528 42 6 -0.000004767 0.000203774 -0.000151684 43 1 0.000092856 0.000025325 0.000003221 44 1 -0.000057238 -0.000119727 0.000181500 45 1 0.000127468 -0.000175217 0.000116420 46 6 0.000310844 -0.000683243 -0.001370997 47 6 0.000699081 -0.000262785 -0.000043990 48 6 0.000955414 0.000330997 0.000373186 49 6 0.000251977 -0.000686186 0.001215441 50 6 -0.000109161 0.001237175 -0.000137341 51 1 -0.000712360 0.000341802 -0.000502130 52 1 -0.000256699 -0.000410623 0.000177978 53 1 0.000337080 0.000596056 -0.000070684 54 1 -0.000373362 -0.000029683 0.000148428 55 1 0.000418057 -0.000157368 -0.001152015 56 8 -0.001220644 -0.001084053 -0.001021464 57 8 -0.000645362 -0.000451082 -0.002691768 58 1 -0.000248240 0.000322149 0.001766724 59 8 -0.000336538 0.001178522 0.000396902 60 1 0.000177452 -0.001312320 -0.000047645 61 8 -0.000399432 0.000714917 -0.000350664 62 1 -0.000103718 -0.000282506 0.000192737 63 6 -0.001022564 0.000385375 0.001156800 64 8 0.000737307 -0.001907682 0.000420698 65 8 -0.000752164 -0.000449271 -0.000959970 66 6 0.000586428 0.004010002 -0.001081653 67 1 -0.000327521 -0.000796757 0.000668243 68 1 -0.000182144 -0.000541376 0.001365744 69 1 -0.000397480 0.000029938 0.000044574 70 19 0.000075994 0.001478166 0.000422744 ------------------------------------------------------------------- Cartesian Forces: Max 0.008612527 RMS 0.001103216 Leave Link 716 at Thu Oct 23 00:57:47 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 0.008055713 RMS 0.001199469 Search for a local minimum. Step number 43 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11995D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 42 43 DE= -1.16D-03 DEPred=-2.02D-03 R= 5.76D-01 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 4.7299D+00 8.7830D-01 Trust test= 5.76D-01 RLast= 2.93D-01 DXMaxT set to 2.81D+00 ITU= 1 0 1 1 1 1 1 1 1 0 0 1 1 1 1 0 1 1 1 0 ITU= 0 -1 1 0 1 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.00321 0.00328 0.00476 0.00526 Eigenvalues --- 0.00574 0.00662 0.00717 0.00797 0.00973 Eigenvalues --- 0.01077 0.01241 0.01349 0.01447 0.01482 Eigenvalues --- 0.01522 0.01551 0.01578 0.01621 0.01641 Eigenvalues --- 0.01675 0.01740 0.01812 0.01822 0.02180 Eigenvalues --- 0.02259 0.02384 0.02463 0.02616 0.02928 Eigenvalues --- 0.03143 0.03353 0.03605 0.03677 0.04014 Eigenvalues --- 0.04172 0.04330 0.04510 0.04538 0.04641 Eigenvalues --- 0.04690 0.04797 0.04886 0.04987 0.05065 Eigenvalues --- 0.05099 0.05225 0.05285 0.05649 0.05688 Eigenvalues --- 0.05776 0.05966 0.06013 0.06267 0.06316 Eigenvalues --- 0.06480 0.06534 0.06594 0.06803 0.06852 Eigenvalues --- 0.06968 0.07082 0.07212 0.07449 0.07506 Eigenvalues --- 0.07645 0.07910 0.08254 0.08662 0.08960 Eigenvalues --- 0.09649 0.09855 0.10164 0.10254 0.10359 Eigenvalues --- 0.10392 0.10697 0.10794 0.10803 0.10929 Eigenvalues --- 0.11017 0.11914 0.12344 0.12764 0.14380 Eigenvalues --- 0.15101 0.15290 0.15367 0.15693 0.15760 Eigenvalues --- 0.15881 0.15889 0.15937 0.15989 0.15998 Eigenvalues --- 0.15999 0.16008 0.16009 0.16026 0.16037 Eigenvalues --- 0.16100 0.16267 0.16372 0.16763 0.17078 Eigenvalues --- 0.17404 0.17814 0.18013 0.18542 0.18851 Eigenvalues --- 0.19549 0.20133 0.20671 0.21028 0.21182 Eigenvalues --- 0.21573 0.22406 0.22957 0.24018 0.24176 Eigenvalues --- 0.24428 0.24603 0.24969 0.25189 0.25440 Eigenvalues --- 0.25594 0.25877 0.26270 0.26535 0.26570 Eigenvalues --- 0.26962 0.27501 0.27572 0.28436 0.28785 Eigenvalues --- 0.29780 0.30499 0.30543 0.31021 0.31216 Eigenvalues --- 0.31442 0.31490 0.31570 0.31726 0.31748 Eigenvalues --- 0.31817 0.31853 0.31931 0.31981 0.32067 Eigenvalues --- 0.32099 0.32670 0.33898 0.34002 0.34013 Eigenvalues --- 0.34070 0.34189 0.34216 0.34257 0.34335 Eigenvalues --- 0.34377 0.34403 0.34634 0.35798 0.38325 Eigenvalues --- 0.38999 0.40492 0.40937 0.41488 0.42056 Eigenvalues --- 0.42283 0.42533 0.42934 0.43429 0.43660 Eigenvalues --- 0.44048 0.44498 0.44553 0.44891 0.45104 Eigenvalues --- 0.45316 0.45443 0.46903 0.47673 0.49009 Eigenvalues --- 0.50716 0.52754 0.54853 0.56235 0.56579 Eigenvalues --- 0.57377 0.57553 0.57697 0.57923 0.58014 Eigenvalues --- 0.58358 0.60034 0.69067 0.89093 0.95352 Eigenvalues --- 0.98393 0.98884 2.27352 2.66427 RFO step: Lambda=-2.11381943D-03 EMin= 1.56922274D-03 Quartic linear search produced a step of -0.27315. Iteration 1 RMS(Cart)= 0.08826883 RMS(Int)= 0.00140376 Iteration 2 RMS(Cart)= 0.00283723 RMS(Int)= 0.00006494 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00006493 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006493 ITry= 1 IFail=0 DXMaxC= 5.20D-01 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53738 -0.00013 -0.00007 0.00037 0.00037 2.53775 R2 2.58490 -0.00191 -0.00129 0.00274 0.00152 2.58641 R3 2.85410 -0.00167 0.00016 -0.00422 -0.00407 2.85004 R4 2.89783 -0.00068 -0.00280 0.00335 0.00049 2.89832 R5 2.06716 0.00031 0.00008 0.00058 0.00065 2.06781 R6 2.70748 -0.00250 -0.00133 -0.00053 -0.00185 2.70563 R7 2.66313 -0.00087 -0.00163 0.00035 -0.00128 2.66186 R8 2.91263 -0.00054 0.00011 -0.00351 -0.00347 2.90916 R9 2.07615 0.00008 -0.00044 0.00056 0.00012 2.07627 R10 2.68067 0.00093 0.00136 0.00075 0.00211 2.68278 R11 2.84508 -0.00038 0.00040 -0.00217 -0.00177 2.84331 R12 2.06762 0.00003 -0.00025 0.00069 0.00045 2.06807 R13 2.69501 0.00094 0.00020 0.00057 0.00077 2.69577 R14 2.04865 -0.00046 -0.00018 -0.00083 -0.00101 2.04764 R15 2.69546 -0.00074 -0.00159 0.00083 -0.00076 2.69470 R16 1.83955 0.00116 -0.00012 0.00238 0.00226 1.84182 R17 1.83233 0.00013 0.00012 0.00018 0.00031 1.83263 R18 2.51204 0.00174 -0.00089 0.00340 0.00251 2.51455 R19 2.30290 0.00005 0.00032 -0.00061 -0.00029 2.30261 R20 2.71976 0.00106 -0.00095 0.00459 0.00364 2.72340 R21 2.06029 -0.00003 0.00006 -0.00041 -0.00035 2.05994 R22 2.06698 -0.00052 -0.00061 -0.00010 -0.00071 2.06628 R23 2.06290 0.00001 0.00041 -0.00027 0.00014 2.06303 R24 2.91298 0.00104 0.00045 -0.00322 -0.00276 2.91023 R25 2.06442 -0.00015 -0.00017 -0.00034 -0.00052 2.06390 R26 2.70020 -0.00027 0.00101 0.00175 0.00278 2.70298 R27 2.89305 -0.00163 -0.00048 -0.00472 -0.00520 2.88785 R28 2.90023 0.00056 -0.00081 0.00414 0.00332 2.90355 R29 2.07397 -0.00019 -0.00051 0.00040 -0.00011 2.07386 R30 2.69052 -0.00026 -0.00033 0.00263 0.00232 2.69284 R31 2.67860 -0.00312 0.00023 -0.00233 -0.00210 2.67650 R32 2.93945 0.00007 -0.00037 0.00013 -0.00026 2.93918 R33 2.08198 -0.00005 -0.00031 0.00059 0.00027 2.08225 R34 2.66857 -0.00040 0.00015 -0.00112 -0.00098 2.66759 R35 2.92840 -0.00087 -0.00072 -0.00075 -0.00149 2.92691 R36 2.07632 0.00005 -0.00015 0.00043 0.00028 2.07660 R37 2.67716 -0.00013 0.00021 -0.00035 -0.00014 2.67702 R38 2.07220 0.00005 -0.00010 0.00061 0.00051 2.07271 R39 2.69765 -0.00094 -0.00057 0.00311 0.00254 2.70019 R40 1.86081 -0.00032 0.00007 -0.00074 -0.00067 1.86014 R41 1.83330 -0.00003 0.00011 -0.00004 0.00007 1.83336 R42 2.51321 -0.00054 -0.00078 0.00073 -0.00005 2.51316 R43 2.30320 0.00284 -0.00032 0.00412 0.00380 2.30701 R44 7.28573 0.00090 -0.00773 0.02219 0.01446 7.30018 R45 2.74041 -0.00019 0.00026 0.00000 0.00026 2.74066 R46 2.06396 -0.00009 -0.00003 -0.00024 -0.00027 2.06370 R47 2.06336 -0.00010 0.00002 -0.00048 -0.00046 2.06290 R48 2.05697 -0.00001 -0.00006 0.00006 -0.00001 2.05696 R49 2.91220 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-1.77077 D87 2.49845 0.00328 0.00539 -0.00481 0.00058 2.49903 D88 1.97736 0.00020 -0.00383 0.00312 -0.00071 1.97665 D89 -2.26161 0.00115 -0.00340 0.00203 -0.00137 -2.26299 D90 -0.20550 -0.00111 -0.00527 -0.00382 -0.00909 -0.21459 D91 0.50922 -0.00068 -0.00226 -0.02324 -0.02550 0.48372 D92 2.54366 -0.00014 -0.00048 -0.02322 -0.02369 2.51997 D93 -1.60326 0.00046 0.00047 -0.02107 -0.02059 -1.62385 D94 2.54802 -0.00070 -0.00272 -0.02183 -0.02457 2.52345 D95 -1.70072 -0.00016 -0.00094 -0.02181 -0.02276 -1.72348 D96 0.43554 0.00044 0.00000 -0.01966 -0.01966 0.41588 D97 -1.62482 -0.00075 -0.00354 -0.02518 -0.02873 -1.65355 D98 0.40962 -0.00021 -0.00176 -0.02516 -0.02692 0.38270 D99 2.54589 0.00039 -0.00082 -0.02301 -0.02382 2.52206 D100 1.10469 0.00077 0.00090 0.01656 0.01751 1.12220 D101 -3.06209 -0.00014 0.00106 0.02161 0.02263 -3.03946 D102 -0.99165 0.00023 0.00094 0.01667 0.01762 -0.97404 D103 -1.44812 -0.00001 0.00073 0.01639 0.01714 -1.43097 D104 0.52278 0.00071 0.00066 0.01891 0.01960 0.54238 D105 2.64236 0.00108 0.00209 0.02579 0.02788 2.67024 D106 2.81932 -0.00058 -0.00077 0.01453 0.01378 2.83310 D107 -1.49297 0.00015 -0.00084 0.01705 0.01623 -1.47674 D108 0.62661 0.00052 0.00058 0.02393 0.02452 0.65113 D109 0.72177 -0.00050 -0.00039 0.01374 0.01335 0.73512 D110 2.69267 0.00022 -0.00046 0.01626 0.01580 2.70847 D111 -1.47094 0.00059 0.00097 0.02314 0.02409 -1.44685 D112 -1.22601 -0.00027 0.00036 -0.00118 -0.00086 -1.22687 D113 2.90533 -0.00011 0.00104 -0.00186 -0.00079 2.90454 D114 0.85300 0.00020 0.00129 0.00013 0.00143 0.85443 D115 2.36078 -0.00315 0.00176 -0.01978 -0.01802 2.34276 D116 -1.85055 -0.00206 0.00168 -0.02014 -0.01847 -1.86903 D117 0.27369 -0.00136 0.00250 -0.02050 -0.01798 0.25571 D118 3.11269 -0.00102 -0.01470 0.00756 -0.00690 3.10579 D119 -0.04179 0.00065 0.01305 -0.01986 -0.00713 -0.04892 D120 -0.99353 0.00084 -0.00476 0.04438 0.03970 -0.95383 D121 -1.02251 -0.00005 0.00164 -0.00582 -0.00418 -1.02668 D122 1.08960 -0.00008 0.00147 -0.00639 -0.00492 1.08468 D123 -3.10879 -0.00012 0.00146 -0.00676 -0.00530 -3.11409 D124 -2.89070 0.00105 0.00161 -0.00449 -0.00288 -2.89357 D125 1.33196 0.00027 0.00138 -0.00174 -0.00036 1.33161 D126 -0.79043 -0.00010 0.00194 -0.00758 -0.00564 -0.79608 D127 1.31597 0.00105 0.00002 -0.00824 -0.00822 1.30775 D128 -0.74456 0.00027 -0.00021 -0.00550 -0.00570 -0.75026 D129 -2.86695 -0.00010 0.00034 -0.01134 -0.01099 -2.87794 D130 -0.85830 -0.00006 -0.00158 -0.00649 -0.00807 -0.86637 D131 -2.91883 -0.00084 -0.00181 -0.00374 -0.00555 -2.92438 D132 1.24196 -0.00121 -0.00126 -0.00958 -0.01084 1.23112 D133 1.28035 -0.00007 0.00285 0.00222 0.00508 1.28543 D134 -0.78019 0.00007 0.00361 0.00259 0.00620 -0.77398 D135 -2.83805 -0.00257 0.00262 -0.00077 0.00185 -2.83619 D136 2.67925 0.00087 -0.00124 0.05369 0.05243 2.73168 D137 -0.53885 0.00073 -0.00373 0.03185 0.02813 -0.51072 D138 -1.54907 -0.00034 -0.00392 0.05066 0.04672 -1.50235 D139 1.51602 -0.00048 -0.00641 0.02881 0.02241 1.53843 D140 0.54526 0.00206 -0.00053 0.05663 0.05609 0.60135 D141 -2.67283 0.00192 -0.00301 0.03478 0.03179 -2.64104 D142 1.50880 0.00020 0.00623 0.00222 0.00846 1.51725 D143 -0.57246 0.00027 0.00727 0.00562 0.01289 -0.55957 D144 -2.70031 0.00023 0.00451 0.00338 0.00789 -2.69242 D145 -0.53998 0.00023 0.00409 0.00315 0.00724 -0.53274 D146 -2.62124 0.00030 0.00513 0.00655 0.01168 -2.60956 D147 1.53410 0.00027 0.00237 0.00431 0.00667 1.54077 D148 -2.64106 0.00044 0.00667 0.00174 0.00842 -2.63264 D149 1.56087 0.00052 0.00772 0.00514 0.01286 1.57372 D150 -0.56698 0.00048 0.00496 0.00290 0.00785 -0.55913 D151 -0.57559 -0.00029 -0.00441 -0.00022 -0.00463 -0.58023 D152 -2.68815 0.00016 -0.00607 0.00355 -0.00252 -2.69067 D153 1.53802 -0.00063 -0.00600 0.00107 -0.00493 1.53308 D154 -1.55328 -0.00099 0.01868 -0.07293 -0.05425 -1.60753 D155 0.58999 -0.00132 0.01945 -0.07601 -0.05656 0.53344 D156 2.58726 -0.00067 0.02008 -0.07287 -0.05279 2.53447 D157 0.96885 -0.00017 -0.00180 -0.00712 -0.00892 0.95993 D158 3.07946 -0.00033 -0.00184 -0.01225 -0.01410 3.06537 D159 -1.18943 -0.00015 -0.00241 -0.01052 -0.01293 -1.20235 D160 3.04551 0.00000 -0.00074 -0.00960 -0.01034 3.03518 D161 -1.12706 -0.00016 -0.00078 -0.01473 -0.01551 -1.14257 D162 0.88723 0.00001 -0.00135 -0.01299 -0.01434 0.87289 D163 -1.14937 0.00039 0.00099 -0.00918 -0.00819 -1.15755 D164 0.96125 0.00023 0.00094 -0.01430 -0.01336 0.94788 D165 2.97554 0.00041 0.00038 -0.01257 -0.01219 2.96335 D166 0.57489 0.00064 0.00089 0.02699 0.02789 0.60278 D167 2.68682 0.00008 -0.00104 0.02862 0.02757 2.71439 D168 -1.52930 0.00043 -0.00172 0.02628 0.02456 -1.50474 D169 -2.35200 0.00039 0.00100 0.00530 0.00630 -2.34570 D170 -0.31326 -0.00001 0.00019 0.00846 0.00866 -0.30460 D171 1.80186 -0.00026 -0.00058 0.01176 0.01118 1.81305 D172 1.83272 0.00069 0.00084 0.01413 0.01496 1.84769 D173 -2.41172 0.00029 0.00003 0.01729 0.01732 -2.39439 D174 -0.29660 0.00004 -0.00075 0.02059 0.01984 -0.27675 D175 -0.20998 0.00068 0.00200 0.00950 0.01150 -0.19848 D176 1.82877 0.00029 0.00119 0.01266 0.01386 1.84263 D177 -2.33930 0.00004 0.00042 0.01596 0.01638 -2.32291 D178 1.60780 0.00002 0.00410 0.00478 0.00887 1.61666 D179 -0.54869 0.00005 0.00263 -0.00091 0.00173 -0.54695 D180 -2.63176 0.00004 0.00375 -0.00157 0.00219 -2.62958 D181 0.03619 0.00111 0.00905 -0.01381 -0.00479 0.03140 D182 -3.02936 0.00132 0.01159 0.00825 0.01988 -3.00947 D183 -1.32036 -0.00094 0.01109 -0.04061 -0.02949 -1.34986 D184 0.81310 -0.00009 0.01284 -0.03944 -0.02660 0.78651 D185 2.88428 0.00018 0.01155 -0.03382 -0.02229 2.86200 Item Value Threshold Converged? Maximum Force 0.008056 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.520401 0.001800 NO RMS Displacement 0.088873 0.001200 NO Predicted change in Energy=-1.351411D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 00:57:48 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 -4.037457 0.334548 1.712693 2 6 0 -3.113635 -0.865217 -0.170482 3 6 0 -4.117673 -0.049903 -0.994788 4 6 0 -5.473113 -0.025293 -0.265329 5 6 0 -5.253531 0.431671 1.151298 6 1 0 -4.263623 -0.528088 -1.973163 7 1 0 -6.100329 0.704164 -0.787004 8 1 0 -6.057562 0.934289 1.675720 9 1 0 -3.396145 -1.917924 -0.073743 10 8 0 -2.964828 -0.284032 1.129522 11 8 0 -1.802606 -0.725814 -0.666369 12 8 0 -3.675829 1.294205 -1.111414 13 1 0 -2.958051 1.334559 -1.769521 14 8 0 -6.144075 -1.279713 -0.371459 15 1 0 -5.908823 -1.821424 0.397756 16 6 0 -3.552069 1.123119 2.903132 17 8 0 -4.259189 1.198409 4.027818 18 8 0 -2.510858 1.747287 2.798223 19 6 0 -5.381566 0.346501 4.330262 20 1 0 -5.371082 0.228165 5.413844 21 1 0 -6.311629 0.834811 4.026750 22 1 0 -5.288551 -0.626903 3.844811 23 6 0 -0.089232 -0.829395 -2.239845 24 6 0 0.974000 -1.163310 -0.085224 25 6 0 0.793908 -2.641676 -0.463124 26 6 0 -0.648153 -2.897818 -0.986535 27 6 0 -1.256546 -1.626078 -1.628003 28 1 0 0.519107 -1.486731 -2.864878 29 1 0 0.931668 -3.231104 0.457601 30 1 0 -0.550764 -3.653079 -1.778779 31 1 0 -2.004707 -1.898382 -2.382417 32 1 0 0.294257 -0.933532 0.745151 33 8 0 0.685829 -0.283708 -1.168667 34 8 0 2.277134 -0.925822 0.416239 35 8 0 1.692431 -3.040155 -1.476320 36 1 0 2.610922 -2.974004 -1.128565 37 8 0 -1.538902 -3.317828 0.031780 38 1 0 -1.296003 -4.218483 0.298349 39 6 0 -0.578592 0.347297 -3.083218 40 8 0 -0.355313 0.099385 -4.370594 41 8 0 -1.084682 1.368654 -2.646078 42 6 0 -0.804984 1.101950 -5.317177 43 1 0 -1.881774 1.255200 -5.219023 44 1 0 -0.279581 2.041479 -5.135755 45 1 0 -0.556492 0.698708 -6.297216 46 6 0 3.854467 0.840624 0.726627 47 6 0 5.970972 -0.234217 0.828445 48 6 0 5.722892 -0.483713 -0.685764 49 6 0 4.314064 -1.045348 -0.918744 50 6 0 3.213817 -0.114600 -0.295266 51 1 0 4.376213 1.631450 0.173204 52 1 0 6.457232 -1.221006 -1.041487 53 1 0 4.155751 -1.130940 -1.996623 54 1 0 2.712913 0.459469 -1.069794 55 1 0 6.345407 -1.137061 1.320262 56 8 0 4.785625 0.095848 1.514827 57 8 0 6.895724 0.839446 0.991243 58 1 0 7.796496 0.480832 1.045611 59 8 0 5.816426 0.721667 -1.426363 60 1 0 6.506220 1.252782 -0.986832 61 8 0 4.228941 -2.375348 -0.395804 62 1 0 3.899311 -2.295371 0.517009 63 6 0 2.791720 1.549483 1.577401 64 8 0 3.050540 2.046882 2.778781 65 8 0 1.691458 1.754413 1.086499 66 6 0 4.335801 2.040979 3.451392 67 1 0 4.541201 1.054073 3.862445 68 1 0 5.140708 2.338425 2.777948 69 1 0 4.218209 2.774037 4.249509 70 19 0 -0.894334 1.654733 0.538162 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1309453 0.0568244 0.0479566 Leave Link 202 at Thu Oct 23 00:57:48 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 5875.5452075133 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 23 00:57:48 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= 9.87D-04 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= 648 649 649 649 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 00:57:49 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 Thu Oct 23 00:57:49 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_input0081-185347/Gau-62841.chk" B after Tr= -0.001412 -0.003371 -0.012819 Rot= 1.000000 0.000106 0.000279 0.000696 Ang= 0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -2771.82632281630 Leave Link 401 at Thu Oct 23 00:58:01 2014, MaxMem= 1048576000 cpu: 91.5 (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= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.97177722770 DIIS: error= 2.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.97177722770 IErMin= 1 ErrMin= 2.02D-03 ErrMax= 2.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-02 BMatP= 1.39D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.910 Goal= None Shift= 0.000 GapD= 0.910 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.86D-04 MaxDP=1.50D-02 OVMax= 2.07D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.86D-04 CP: 9.99D-01 E= -2771.99716541777 Delta-E= -0.025388190068 Rises=F Damp=F DIIS: error= 2.96D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99716541777 IErMin= 2 ErrMin= 2.96D-04 ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-04 BMatP= 1.39D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: -0.480D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.478D-01 0.105D+01 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.50D-05 MaxDP=4.82D-03 DE=-2.54D-02 OVMax= 7.55D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.20D-05 CP: 1.00D+00 1.07D+00 E= -2771.99692074010 Delta-E= 0.000244677669 Rises=F Damp=F DIIS: error= 6.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99716541777 IErMin= 2 ErrMin= 2.96D-04 ErrMax= 6.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-04 BMatP= 3.30D-04 IDIUse=3 WtCom= 2.77D-01 WtEn= 7.23D-01 Coeff-Com: -0.495D-01 0.683D+00 0.367D+00 Coeff-En: 0.000D+00 0.633D+00 0.367D+00 Coeff: -0.137D-01 0.647D+00 0.367D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.16D-05 MaxDP=4.17D-03 DE= 2.45D-04 OVMax= 6.67D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.85D-05 CP: 1.00D+00 1.08D+00 4.04D-01 E= -2771.99755118701 Delta-E= -0.000630446906 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99755118701 IErMin= 4 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-05 BMatP= 3.30D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: -0.201D-01 0.227D+00 0.215D+00 0.577D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.201D-01 0.227D+00 0.215D+00 0.578D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=9.78D-04 DE=-6.30D-04 OVMax= 1.66D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.49D-06 CP: 9.99D-01 1.09D+00 4.55D-01 6.96D-01 E= -2771.99757992900 Delta-E= -0.000028741986 Rises=F Damp=F DIIS: error= 3.60D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99757992900 IErMin= 5 ErrMin= 3.60D-05 ErrMax= 3.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-06 BMatP= 4.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-02 0.538D-01 0.862D-01 0.356D+00 0.510D+00 Coeff: -0.602D-02 0.538D-01 0.862D-01 0.356D+00 0.510D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=3.64D-06 MaxDP=3.12D-04 DE=-2.87D-05 OVMax= 3.87D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.95D-06 CP: 9.99D-01 1.09D+00 4.69D-01 7.72D-01 6.57D-01 E= -2771.99758431220 Delta-E= -0.000004383202 Rises=F Damp=F DIIS: error= 9.35D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99758431220 IErMin= 6 ErrMin= 9.35D-06 ErrMax= 9.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 5.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-03-0.136D-03 0.160D-01 0.984D-01 0.225D+00 0.662D+00 Coeff: -0.597D-03-0.136D-03 0.160D-01 0.984D-01 0.225D+00 0.662D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=9.50D-07 MaxDP=6.25D-05 DE=-4.38D-06 OVMax= 1.35D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.72D-07 CP: 1.00D+00 1.09D+00 4.72D-01 7.83D-01 6.93D-01 CP: 7.22D-01 E= -2771.99758446517 Delta-E= -0.000000152968 Rises=F Damp=F DIIS: error= 5.13D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99758446517 IErMin= 7 ErrMin= 5.13D-06 ErrMax= 5.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-08 BMatP= 2.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-03-0.634D-02 0.129D-03 0.211D-01 0.803D-01 0.399D+00 Coeff-Com: 0.506D+00 Coeff: 0.299D-03-0.634D-02 0.129D-03 0.211D-01 0.803D-01 0.399D+00 Coeff: 0.506D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.06D-07 MaxDP=3.24D-05 DE=-1.53D-07 OVMax= 6.98D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.66D-07 CP: 1.00D+00 1.09D+00 4.72D-01 7.85D-01 7.02D-01 CP: 8.01D-01 6.28D-01 E= -2771.99758451101 Delta-E= -0.000000045846 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99758451101 IErMin= 8 ErrMin= 2.34D-06 ErrMax= 2.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-09 BMatP= 6.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-03-0.407D-02-0.179D-02 0.214D-02 0.254D-01 0.182D+00 Coeff-Com: 0.327D+00 0.469D+00 Coeff: 0.257D-03-0.407D-02-0.179D-02 0.214D-02 0.254D-01 0.182D+00 Coeff: 0.327D+00 0.469D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=1.38D-05 DE=-4.58D-08 OVMax= 2.40D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 9.99D-01 1.09D+00 4.72D-01 7.85D-01 7.05D-01 CP: 8.06D-01 6.81D-01 6.39D-01 E= -2771.99758451791 Delta-E= -0.000000006898 Rises=F Damp=F DIIS: error= 5.60D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99758451791 IErMin= 9 ErrMin= 5.60D-07 ErrMax= 5.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-10 BMatP= 9.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.787D-04-0.967D-03-0.912D-03-0.249D-02-0.110D-02 0.243D-01 Coeff-Com: 0.797D-01 0.248D+00 0.653D+00 Coeff: 0.787D-04-0.967D-03-0.912D-03-0.249D-02-0.110D-02 0.243D-01 Coeff: 0.797D-01 0.248D+00 0.653D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=4.91D-08 MaxDP=2.79D-06 DE=-6.90D-09 OVMax= 7.56D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.45D-08 CP: 9.99D-01 1.09D+00 4.72D-01 7.86D-01 7.05D-01 CP: 8.12D-01 6.98D-01 7.17D-01 8.07D-01 E= -2771.99758451836 Delta-E= -0.000000000451 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99758451836 IErMin=10 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-11 BMatP= 6.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-04-0.754D-04-0.286D-03-0.153D-02-0.319D-02-0.600D-02 Coeff-Com: 0.817D-02 0.816D-01 0.342D+00 0.580D+00 Coeff: 0.144D-04-0.754D-04-0.286D-03-0.153D-02-0.319D-02-0.600D-02 Coeff: 0.817D-02 0.816D-01 0.342D+00 0.580D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=1.16D-06 DE=-4.51D-10 OVMax= 2.28D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 9.99D-01 1.09D+00 4.72D-01 7.86D-01 7.05D-01 CP: 8.12D-01 7.02D-01 7.37D-01 8.56D-01 7.31D-01 E= -2771.99758451832 Delta-E= 0.000000000040 Rises=F Damp=F DIIS: error= 7.59D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2771.99758451836 IErMin=11 ErrMin= 7.59D-08 ErrMax= 7.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 8.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-05 0.948D-04-0.410D-04-0.578D-03-0.175D-02-0.704D-02 Coeff-Com: -0.635D-02 0.140D-01 0.113D+00 0.353D+00 0.536D+00 Coeff: -0.252D-05 0.948D-04-0.410D-04-0.578D-03-0.175D-02-0.704D-02 Coeff: -0.635D-02 0.140D-01 0.113D+00 0.353D+00 0.536D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=6.93D-09 MaxDP=7.23D-07 DE= 4.00D-11 OVMax= 1.30D-06 SCF Done: E(RB3LYP) = -2771.99758452 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0072 KE= 2.752168237454D+03 PE=-1.823261866350D+04 EE= 6.832907634015D+03 Leave Link 502 at Thu Oct 23 01:00:59 2014, MaxMem= 1048576000 cpu: 1420.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 01:01:00 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 01:01:00 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 Thu Oct 23 01:01:50 2014, MaxMem= 1048576000 cpu: 398.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.92287798D-01-8.46364085D-01 2.64918475D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136482 -0.000384340 -0.000306482 2 6 -0.001263517 0.002162707 -0.001002955 3 6 -0.000349203 -0.001855205 0.000887802 4 6 -0.000554640 0.000363458 0.000156435 5 6 0.000066008 0.000059011 0.001114793 6 1 0.000552426 0.000252743 0.000226354 7 1 -0.000307447 -0.000092399 0.000324873 8 1 0.000096351 0.000249639 0.000129884 9 1 -0.000151185 0.000832099 -0.000099968 10 8 -0.000700570 -0.000974506 0.001378665 11 8 -0.000293686 -0.001176366 -0.000459221 12 8 0.001984909 0.000806820 -0.001991387 13 1 0.000167774 -0.000838852 -0.000630712 14 8 0.000836447 -0.000533233 -0.000629122 15 1 -0.000467094 0.000331929 0.000183040 16 6 -0.000269993 -0.000076305 -0.000395342 17 8 -0.000333343 0.000686037 0.000030234 18 8 0.000422135 -0.000552430 0.000355845 19 6 0.000024491 -0.000070660 -0.000250835 20 1 0.000044345 -0.000047013 0.000065595 21 1 0.000290731 -0.000150182 0.000028484 22 1 -0.000094474 -0.000050274 -0.000243685 23 6 -0.001285395 -0.000423917 0.000376161 24 6 -0.000625150 0.000231420 0.000215945 25 6 -0.000089608 -0.000398453 -0.000186090 26 6 0.000145619 0.000642381 -0.000422200 27 6 0.000613163 -0.001453155 0.000910336 28 1 0.000450597 -0.000322263 0.000146517 29 1 -0.000006180 0.000326535 0.000058799 30 1 0.000037270 0.000025753 0.000054331 31 1 0.000033448 0.000027644 0.000035338 32 1 0.000078955 -0.000080675 -0.000259457 33 8 0.000790422 -0.000281583 -0.000046123 34 8 -0.000032127 -0.000018807 -0.000309507 35 8 -0.000047433 0.000199909 -0.000161480 36 1 -0.000155044 0.000607441 -0.000320353 37 8 -0.000040237 -0.000711095 0.000271197 38 1 -0.000092965 -0.000040389 0.000048072 39 6 0.006059316 0.001243998 0.000608504 40 8 -0.003888997 0.001426205 0.000032822 41 8 -0.002202157 -0.001819208 0.000384928 42 6 0.000551916 -0.000011182 0.000340078 43 1 -0.000019069 -0.000000204 -0.000066711 44 1 -0.000087138 0.000141533 -0.000105448 45 1 -0.000060427 0.000118504 -0.000028235 46 6 -0.000292762 -0.001009811 0.000066043 47 6 0.000859664 0.000527522 0.000438971 48 6 0.000004848 0.000312964 0.000596241 49 6 0.000180327 -0.000205388 -0.000034875 50 6 0.000192067 0.000525463 -0.000032698 51 1 0.000064421 0.000250717 -0.000110324 52 1 0.000064885 -0.000101608 0.000001025 53 1 -0.000021256 -0.000093123 0.000071451 54 1 0.000017613 -0.000155719 -0.000094816 55 1 0.000158510 -0.000126725 -0.000608518 56 8 -0.000622688 0.000511168 0.001923997 57 8 -0.000183045 -0.000407869 -0.003013488 58 1 -0.000586313 -0.000021246 0.001705029 59 8 -0.000494309 -0.000076810 0.000535206 60 1 0.000476734 0.000021481 0.000212524 61 8 0.000070115 0.000070260 0.000123858 62 1 0.000139632 -0.000010452 -0.000211307 63 6 0.001091823 0.001881552 -0.001957159 64 8 0.000034324 -0.001494859 0.000836923 65 8 -0.000722076 -0.000322580 0.001195745 66 6 -0.000257283 0.000578654 -0.001666188 67 1 -0.000031810 -0.000516598 0.000234591 68 1 -0.000132435 -0.000356827 -0.000184909 69 1 0.000228424 -0.000119604 0.000048126 70 19 -0.000205138 0.001966368 -0.000525168 ------------------------------------------------------------------- Cartesian Forces: Max 0.006059316 RMS 0.000844680 Leave Link 716 at Thu Oct 23 01:01:50 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004722904 RMS 0.000907092 Search for a local minimum. Step number 44 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .90709D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 42 43 44 DE= -5.56D-04 DEPred=-1.35D-03 R= 4.12D-01 Trust test= 4.12D-01 RLast= 3.23D-01 DXMaxT set to 2.81D+00 ITU= 0 1 0 1 1 1 1 1 1 1 0 0 1 1 1 1 0 1 1 1 ITU= 0 0 -1 1 0 1 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00317 0.00326 0.00476 0.00511 Eigenvalues --- 0.00581 0.00652 0.00796 0.00837 0.00975 Eigenvalues --- 0.00999 0.01196 0.01337 0.01431 0.01480 Eigenvalues --- 0.01531 0.01568 0.01579 0.01634 0.01646 Eigenvalues --- 0.01681 0.01728 0.01823 0.01929 0.02185 Eigenvalues --- 0.02288 0.02436 0.02474 0.02661 0.02926 Eigenvalues --- 0.03143 0.03339 0.03603 0.03722 0.04121 Eigenvalues --- 0.04249 0.04368 0.04524 0.04545 0.04645 Eigenvalues --- 0.04709 0.04835 0.04912 0.04988 0.05061 Eigenvalues --- 0.05135 0.05282 0.05403 0.05651 0.05698 Eigenvalues --- 0.05789 0.05976 0.06032 0.06241 0.06329 Eigenvalues --- 0.06473 0.06548 0.06636 0.06793 0.06860 Eigenvalues --- 0.07030 0.07114 0.07200 0.07400 0.07546 Eigenvalues --- 0.07660 0.07924 0.08278 0.08665 0.08979 Eigenvalues --- 0.09598 0.09827 0.10133 0.10226 0.10372 Eigenvalues --- 0.10404 0.10689 0.10742 0.10820 0.10949 Eigenvalues --- 0.11053 0.12000 0.12233 0.12762 0.14536 Eigenvalues --- 0.15100 0.15263 0.15426 0.15572 0.15740 Eigenvalues --- 0.15858 0.15921 0.15942 0.15988 0.15997 Eigenvalues --- 0.15999 0.16006 0.16010 0.16023 0.16060 Eigenvalues --- 0.16102 0.16273 0.16383 0.16862 0.17063 Eigenvalues --- 0.17536 0.17980 0.18017 0.18506 0.19022 Eigenvalues --- 0.20035 0.20256 0.20733 0.21140 0.21329 Eigenvalues --- 0.22243 0.22866 0.23763 0.23874 0.24280 Eigenvalues --- 0.24473 0.24603 0.24986 0.25197 0.25495 Eigenvalues --- 0.25838 0.26151 0.26306 0.26538 0.26851 Eigenvalues --- 0.27065 0.27398 0.27638 0.28772 0.29295 Eigenvalues --- 0.29967 0.30498 0.30803 0.31087 0.31195 Eigenvalues --- 0.31452 0.31503 0.31583 0.31735 0.31774 Eigenvalues --- 0.31823 0.31923 0.31931 0.31982 0.32087 Eigenvalues --- 0.32275 0.32646 0.33904 0.34001 0.34009 Eigenvalues --- 0.34065 0.34172 0.34215 0.34239 0.34337 Eigenvalues --- 0.34385 0.34404 0.34776 0.35818 0.38658 Eigenvalues --- 0.38978 0.40538 0.40852 0.41502 0.42192 Eigenvalues --- 0.42317 0.42553 0.43036 0.43288 0.43614 Eigenvalues --- 0.44042 0.44499 0.44672 0.44975 0.45131 Eigenvalues --- 0.45273 0.45493 0.46911 0.47712 0.50032 Eigenvalues --- 0.50896 0.52808 0.54885 0.56208 0.56667 Eigenvalues --- 0.57298 0.57557 0.57711 0.57923 0.58023 Eigenvalues --- 0.58479 0.60351 0.71357 0.88107 0.95380 Eigenvalues --- 0.98376 0.99004 2.26777 2.64412 RFO step: Lambda=-8.78566626D-04 EMin= 1.53754192D-03 Quartic linear search produced a step of -0.35790. Iteration 1 RMS(Cart)= 0.04868648 RMS(Int)= 0.00075628 Iteration 2 RMS(Cart)= 0.00138463 RMS(Int)= 0.00001663 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00001660 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001660 ITry= 1 IFail=0 DXMaxC= 3.00D-01 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53775 -0.00001 -0.00013 -0.00021 -0.00036 2.53740 R2 2.58641 -0.00044 -0.00054 -0.00289 -0.00345 2.58296 R3 2.85004 -0.00044 0.00146 -0.00292 -0.00147 2.84857 R4 2.89832 -0.00203 -0.00018 -0.00398 -0.00414 2.89418 R5 2.06781 -0.00077 -0.00023 -0.00049 -0.00072 2.06709 R6 2.70563 0.00026 0.00066 0.00081 0.00147 2.70710 R7 2.66186 -0.00038 0.00046 0.00088 0.00134 2.66319 R8 2.90916 0.00077 0.00124 0.00082 0.00208 2.91124 R9 2.07627 -0.00038 -0.00004 0.00068 0.00064 2.07691 R10 2.68278 0.00086 -0.00076 -0.00132 -0.00207 2.68071 R11 2.84331 0.00096 0.00063 -0.00111 -0.00047 2.84284 R12 2.06807 -0.00004 -0.00016 0.00046 0.00030 2.06836 R13 2.69577 0.00003 -0.00027 0.00183 0.00156 2.69733 R14 2.04764 0.00011 0.00036 -0.00011 0.00026 2.04789 R15 2.69470 -0.00136 0.00027 0.00026 0.00053 2.69523 R16 1.84182 0.00052 -0.00081 0.00144 0.00063 1.84245 R17 1.83263 -0.00016 -0.00011 -0.00030 -0.00041 1.83222 R18 2.51455 -0.00026 -0.00090 0.00137 0.00047 2.51502 R19 2.30261 0.00005 0.00010 0.00012 0.00023 2.30283 R20 2.72340 -0.00010 -0.00130 0.00205 0.00075 2.72415 R21 2.05994 0.00007 0.00012 0.00011 0.00023 2.06018 R22 2.06628 -0.00032 0.00025 -0.00091 -0.00066 2.06562 R23 2.06303 0.00014 -0.00005 0.00006 0.00001 2.06304 R24 2.91023 0.00012 0.00099 0.00310 0.00409 2.91432 R25 2.06390 0.00036 0.00018 0.00087 0.00105 2.06495 R26 2.70298 -0.00038 -0.00100 -0.00081 -0.00182 2.70116 R27 2.88785 0.00196 0.00186 -0.00181 0.00005 2.88790 R28 2.90355 -0.00018 -0.00119 0.00209 0.00091 2.90446 R29 2.07386 -0.00026 0.00004 -0.00038 -0.00034 2.07351 R30 2.69284 -0.00036 -0.00083 0.00117 0.00033 2.69317 R31 2.67650 0.00005 0.00075 -0.00297 -0.00222 2.67428 R32 2.93918 0.00011 0.00009 -0.00005 0.00004 2.93923 R33 2.08225 -0.00013 -0.00010 0.00004 -0.00006 2.08220 R34 2.66759 -0.00001 0.00035 -0.00071 -0.00036 2.66723 R35 2.92691 -0.00049 0.00053 -0.00300 -0.00247 2.92444 R36 2.07660 -0.00005 -0.00010 0.00021 0.00011 2.07671 R37 2.67702 0.00054 0.00005 0.00002 0.00007 2.67709 R38 2.07271 -0.00005 -0.00018 0.00063 0.00045 2.07316 R39 2.70019 -0.00011 -0.00091 -0.00278 -0.00369 2.69650 R40 1.86014 -0.00022 0.00024 -0.00082 -0.00057 1.85957 R41 1.83336 0.00003 -0.00002 -0.00014 -0.00017 1.83320 R42 2.51316 -0.00107 0.00002 0.00071 0.00073 2.51388 R43 2.30701 -0.00047 -0.00136 0.00126 -0.00010 2.30691 R44 7.30018 0.00019 -0.00517 0.02279 0.01761 7.31780 R45 2.74066 -0.00004 -0.00009 -0.00193 -0.00202 2.73864 R46 2.06370 0.00001 0.00010 0.00006 0.00015 2.06385 R47 2.06290 0.00006 0.00017 0.00002 0.00018 2.06308 R48 2.05696 -0.00003 0.00000 0.00011 0.00011 2.05708 R49 2.90745 -0.00040 0.00170 -0.00421 -0.00250 2.90494 R50 2.07345 0.00027 -0.00015 0.00116 0.00101 2.07447 R51 2.70106 0.00007 0.00064 0.00269 0.00333 2.70439 R52 2.90042 -0.00114 -0.00153 -0.00033 -0.00186 2.89856 R53 2.93767 -0.00096 0.00080 -0.00360 -0.00281 2.93486 R54 2.06768 -0.00011 0.00017 -0.00016 0.00001 2.06769 R55 2.66251 0.00043 -0.00070 0.00158 0.00087 2.66338 R56 2.69538 -0.00097 0.00004 -0.00083 -0.00079 2.69459 R57 2.89967 -0.00003 -0.00010 -0.00070 -0.00081 2.89887 R58 2.07818 0.00011 0.00011 0.00014 0.00025 2.07843 R59 2.67927 -0.00044 -0.00026 -0.00119 -0.00145 2.67782 R60 2.96727 0.00041 0.00032 0.00402 0.00434 2.97161 R61 2.06509 -0.00006 -0.00012 -0.00005 -0.00017 2.06493 R62 2.70542 -0.00010 0.00072 -0.00084 -0.00012 2.70531 R63 2.05308 -0.00002 0.00024 0.00109 0.00133 2.05441 R64 1.83503 -0.00044 0.00022 -0.00178 -0.00157 1.83346 R65 1.84293 0.00044 0.00076 -0.00112 -0.00036 1.84257 R66 1.84021 -0.00025 -0.00029 -0.00009 -0.00038 1.83983 R67 2.50537 -0.00141 0.00031 0.00190 0.00221 2.50758 R68 2.30946 0.00011 -0.00011 -0.00120 -0.00132 2.30814 R69 2.74130 -0.00089 0.00036 -0.00123 -0.00086 2.74044 R70 2.05723 0.00055 -0.00101 0.00235 0.00134 2.05857 R71 2.06134 -0.00008 0.00072 -0.00137 -0.00066 2.06068 R72 2.05988 -0.00007 0.00000 0.00019 0.00018 2.06007 A1 2.17031 0.00021 0.00073 0.00259 0.00333 2.17364 A2 2.19394 -0.00006 -0.00198 -0.00325 -0.00521 2.18873 A3 1.89696 -0.00015 0.00243 -0.00104 0.00141 1.89837 A4 1.97133 0.00024 -0.00444 0.00202 -0.00244 1.96889 A5 1.91798 0.00159 0.00404 0.00361 0.00770 1.92567 A6 1.94709 -0.00415 0.00051 -0.00358 -0.00305 1.94404 A7 1.91461 -0.00104 -0.00217 0.00033 -0.00186 1.91275 A8 1.94618 0.00246 0.00060 0.00031 0.00091 1.94709 A9 1.75457 0.00102 0.00226 -0.00310 -0.00083 1.75374 A10 1.90733 -0.00078 0.00446 -0.00056 0.00396 1.91129 A11 1.91154 0.00048 -0.00314 -0.00390 -0.00707 1.90447 A12 1.92166 -0.00104 0.00173 -0.00033 0.00142 1.92307 A13 1.88803 0.00025 -0.00200 -0.00058 -0.00261 1.88543 A14 1.87320 0.00240 0.00297 0.00286 0.00585 1.87905 A15 1.96086 -0.00126 -0.00380 0.00258 -0.00121 1.95965 A16 1.89916 0.00043 0.00343 0.00012 0.00359 1.90275 A17 1.86440 0.00016 0.00075 -0.00045 0.00029 1.86469 A18 1.94422 -0.00058 -0.00158 -0.00333 -0.00493 1.93930 A19 1.90712 0.00019 0.00054 0.00063 0.00117 1.90829 A20 1.98860 -0.00020 -0.00161 0.00056 -0.00107 1.98753 A21 1.85573 0.00003 -0.00150 0.00252 0.00103 1.85676 A22 2.09877 -0.00026 0.00114 -0.00135 -0.00016 2.09861 A23 2.09805 -0.00006 -0.00136 -0.00086 -0.00220 2.09585 A24 2.08090 0.00035 0.00096 0.00179 0.00277 2.08367 A25 2.08161 -0.00075 0.00136 -0.00210 -0.00073 2.08088 A26 2.13098 0.00447 0.00471 -0.00186 0.00285 2.13383 A27 1.90062 -0.00167 -0.00041 0.00038 -0.00003 1.90059 A28 1.89450 -0.00007 -0.00088 0.00092 0.00005 1.89455 A29 2.12434 -0.00100 -0.00047 -0.00367 -0.00414 2.12020 A30 2.06564 0.00064 0.00011 0.00244 0.00256 2.06820 A31 2.09196 0.00038 0.00049 0.00110 0.00159 2.09354 A32 2.16252 -0.00157 -0.00022 -0.00370 -0.00392 2.15860 A33 1.83930 0.00006 0.00163 -0.00101 0.00062 1.83992 A34 1.91793 -0.00008 -0.00210 0.00089 -0.00121 1.91672 A35 1.94700 -0.00002 0.00086 -0.00070 0.00016 1.94716 A36 1.90984 0.00008 0.00060 -0.00019 0.00040 1.91025 A37 1.92241 0.00009 0.00019 0.00081 0.00101 1.92341 A38 1.92541 -0.00012 -0.00107 0.00016 -0.00091 1.92451 A39 1.91581 -0.00028 0.00003 -0.00380 -0.00376 1.91205 A40 1.88657 0.00101 0.00116 0.00260 0.00374 1.89031 A41 1.95505 -0.00158 0.00043 0.00186 0.00226 1.95731 A42 1.93518 -0.00058 -0.00333 0.00049 -0.00283 1.93235 A43 1.90283 0.00085 -0.00007 -0.00390 -0.00397 1.89885 A44 1.86822 0.00059 0.00174 0.00301 0.00474 1.87296 A45 1.89121 0.00004 -0.00056 0.00190 0.00135 1.89256 A46 1.96407 0.00015 -0.00141 0.00024 -0.00116 1.96291 A47 1.93505 -0.00048 0.00063 -0.00212 -0.00149 1.93356 A48 1.89736 0.00005 0.00281 -0.00131 0.00150 1.89886 A49 1.84095 0.00021 0.00100 -0.00002 0.00099 1.84194 A50 1.93024 0.00003 -0.00223 0.00131 -0.00092 1.92932 A51 1.92826 0.00102 -0.00129 0.00470 0.00343 1.93169 A52 1.86975 -0.00032 -0.00026 -0.00108 -0.00135 1.86840 A53 1.95361 -0.00086 -0.00023 -0.00241 -0.00264 1.95097 A54 1.88496 -0.00019 0.00118 -0.00014 0.00105 1.88600 A55 1.87772 -0.00021 -0.00014 -0.00279 -0.00294 1.87478 A56 1.94891 0.00061 0.00075 0.00195 0.00271 1.95162 A57 1.94802 -0.00106 -0.00135 -0.00046 -0.00179 1.94624 A58 1.84797 0.00009 -0.00055 -0.00104 -0.00159 1.84638 A59 1.97133 0.00034 0.00088 0.00046 0.00133 1.97266 A60 1.87607 0.00002 0.00031 -0.00104 -0.00074 1.87533 A61 1.86938 0.00087 0.00162 0.00104 0.00266 1.87204 A62 1.95002 -0.00033 -0.00102 0.00095 -0.00007 1.94995 A63 1.80450 -0.00194 -0.00146 0.00232 0.00086 1.80536 A64 1.97089 0.00231 0.00242 -0.00269 -0.00026 1.97063 A65 1.93839 -0.00042 0.00090 -0.00146 -0.00054 1.93785 A66 1.86666 0.00039 -0.00061 -0.00002 -0.00062 1.86604 A67 1.95217 -0.00031 -0.00262 0.00179 -0.00083 1.95134 A68 1.92725 -0.00009 0.00103 0.00026 0.00130 1.92854 A69 2.03028 -0.00092 -0.00198 -0.00163 -0.00362 2.02666 A70 2.12003 0.00029 0.00529 -0.00518 0.00011 2.12014 A71 1.89799 0.00006 0.00023 -0.00189 -0.00166 1.89634 A72 1.89160 0.00019 0.00034 -0.00001 0.00033 1.89193 A73 1.91445 -0.00102 -0.00060 -0.00541 -0.00612 1.90833 A74 2.18870 0.00066 0.00549 0.00165 0.00711 2.19581 A75 1.33813 0.00336 -0.00014 0.00510 0.00488 1.34301 A76 2.17995 0.00039 -0.00489 0.00381 -0.00095 2.17900 A77 2.96396 -0.00303 -0.00261 -0.00507 -0.00772 2.95624 A78 0.85966 -0.00211 0.00610 -0.00195 0.00430 0.86395 A79 2.03856 -0.00035 -0.00021 -0.00016 -0.00037 2.03819 A80 1.92204 -0.00002 0.00008 0.00025 0.00033 1.92237 A81 1.91480 0.00026 0.00090 0.00092 0.00181 1.91661 A82 1.83462 0.00015 0.00074 -0.00082 -0.00008 1.83454 A83 1.91649 -0.00012 -0.00029 -0.00074 -0.00103 1.91546 A84 1.93693 -0.00013 -0.00073 0.00024 -0.00049 1.93644 A85 1.93756 -0.00012 -0.00063 0.00018 -0.00045 1.93711 A86 1.88649 -0.00056 0.00102 -0.00155 -0.00056 1.88594 A87 1.89023 0.00085 0.00110 0.00027 0.00140 1.89162 A88 1.94613 0.00167 0.00081 0.00951 0.01032 1.95646 A89 1.92188 0.00021 -0.00260 0.00228 -0.00033 1.92156 A90 1.85039 0.00006 0.00065 0.00287 0.00349 1.85387 A91 1.96716 -0.00220 -0.00101 -0.01297 -0.01397 1.95319 A92 1.93907 0.00023 0.00100 -0.00214 -0.00114 1.93793 A93 1.95828 0.00022 0.00043 0.00006 0.00048 1.95876 A94 1.91288 -0.00114 -0.00027 -0.00677 -0.00704 1.90584 A95 1.83613 -0.00012 -0.00109 0.00283 0.00174 1.83787 A96 1.92618 0.00048 -0.00037 0.00349 0.00311 1.92928 A97 1.88968 0.00040 0.00026 0.00318 0.00344 1.89312 A98 1.93174 0.00050 -0.00004 0.00278 0.00274 1.93448 A99 1.89242 0.00004 -0.00031 -0.00107 -0.00139 1.89104 A100 1.94102 -0.00075 0.00019 -0.00334 -0.00316 1.93786 A101 1.89503 -0.00016 0.00148 -0.00011 0.00137 1.89639 A102 1.86757 0.00016 0.00009 0.00211 0.00220 1.86977 A103 1.93582 0.00023 -0.00137 -0.00023 -0.00161 1.93421 A104 1.94560 -0.00009 -0.00178 0.00532 0.00354 1.94914 A105 1.88750 0.00020 0.00295 -0.00449 -0.00154 1.88596 A106 1.91682 -0.00029 -0.00053 0.00027 -0.00025 1.91657 A107 1.91406 -0.00009 0.00083 -0.00071 0.00012 1.91418 A108 1.94332 0.00031 0.00014 -0.00014 -0.00001 1.94331 A109 1.85345 -0.00005 -0.00149 -0.00070 -0.00220 1.85125 A110 1.86995 0.00032 -0.00145 0.00289 0.00143 1.87139 A111 1.89708 -0.00006 0.00136 -0.00178 -0.00041 1.89667 A112 1.93129 -0.00015 0.00153 -0.00195 -0.00042 1.93087 A113 1.91768 -0.00043 0.00020 -0.00184 -0.00164 1.91604 A114 1.91498 0.00005 0.00003 0.00193 0.00196 1.91694 A115 1.93178 0.00027 -0.00164 0.00075 -0.00088 1.93090 A116 1.98395 -0.00059 -0.00074 0.00110 0.00034 1.98430 A117 1.90690 -0.00011 -0.00258 0.00338 0.00080 1.90771 A118 1.84860 -0.00036 0.00271 -0.00552 -0.00281 1.84579 A119 1.86108 -0.00001 -0.00051 0.00269 0.00218 1.86327 A120 2.14170 -0.00472 -0.00327 -0.00939 -0.01266 2.12904 A121 2.06936 0.00362 0.00363 0.01002 0.01366 2.08302 A122 2.06785 0.00117 0.00029 -0.00019 0.00010 2.06795 A123 2.20383 -0.00464 -0.00625 -0.00049 -0.00674 2.19709 A124 1.92402 -0.00029 0.00200 -0.00600 -0.00399 1.92003 A125 1.94594 -0.00031 -0.00354 0.00776 0.00422 1.95016 A126 1.81437 0.00056 0.00143 -0.00011 0.00132 1.81569 A127 1.91887 -0.00003 0.00000 -0.00132 -0.00132 1.91755 A128 1.93216 -0.00010 0.00067 -0.00141 -0.00073 1.93143 A129 1.92651 0.00018 -0.00051 0.00114 0.00062 1.92713 D1 -0.11695 0.00047 0.00723 0.00492 0.01215 -0.10480 D2 3.13772 0.00015 -0.00144 0.00913 0.00768 -3.13779 D3 2.77527 0.00044 0.01443 -0.00470 0.00974 2.78501 D4 -0.25325 0.00013 0.00575 -0.00048 0.00527 -0.24798 D5 0.01068 -0.00035 -0.00711 0.00164 -0.00549 0.00519 D6 -2.91774 -0.00033 -0.01279 0.01024 -0.00253 -2.92026 D7 0.88254 -0.00024 -0.00732 -0.00347 -0.01079 0.87175 D8 -2.20529 -0.00066 -0.01020 -0.00080 -0.01101 -2.21630 D9 -2.47584 -0.00022 -0.00116 -0.01132 -0.01247 -2.48831 D10 0.71951 -0.00064 -0.00404 -0.00865 -0.01269 0.70682 D11 1.11502 0.00020 0.01119 0.00799 0.01918 1.13420 D12 -0.95038 0.00007 0.01285 0.01132 0.02417 -0.92621 D13 -3.11483 0.00204 0.01859 0.01094 0.02953 -3.08530 D14 -1.02918 0.00021 0.01416 0.00348 0.01763 -1.01154 D15 -3.09458 0.00008 0.01583 0.00681 0.02262 -3.07196 D16 1.02416 0.00205 0.02157 0.00643 0.02798 1.05214 D17 -2.95960 0.00032 0.00886 0.00711 0.01597 -2.94363 D18 1.25818 0.00019 0.01053 0.01043 0.02096 1.27914 D19 -0.90627 0.00216 0.01627 0.01006 0.02632 -0.87994 D20 0.56994 0.00067 -0.00348 -0.00458 -0.00804 0.56190 D21 -1.60734 0.00000 0.00088 -0.00984 -0.00896 -1.61629 D22 2.62408 -0.00289 -0.00006 -0.00877 -0.00884 2.61524 D23 -1.60710 0.00103 0.01557 0.00254 0.01812 -1.58898 D24 0.61514 0.00000 0.01052 0.00263 0.01316 0.62830 D25 2.64349 0.00034 0.00948 0.00149 0.01096 2.65445 D26 0.91249 -0.00085 -0.01378 0.00087 -0.01290 0.89959 D27 2.96945 -0.00032 -0.01091 0.00144 -0.00948 2.95997 D28 -1.29417 -0.00050 -0.01310 0.00244 -0.01066 -1.30483 D29 2.99252 -0.00057 -0.01620 -0.00449 -0.02068 2.97184 D30 -1.23371 -0.00004 -0.01333 -0.00392 -0.01725 -1.25096 D31 0.78586 -0.00022 -0.01552 -0.00292 -0.01843 0.76743 D32 -1.17106 -0.00056 -0.02017 -0.00008 -0.02024 -1.19130 D33 0.88589 -0.00003 -0.01730 0.00049 -0.01681 0.86908 D34 2.90546 -0.00021 -0.01949 0.00149 -0.01800 2.88747 D35 1.33390 -0.00018 -0.01378 -0.00960 -0.02341 1.31048 D36 -2.87494 -0.00028 -0.00560 -0.00878 -0.01436 -2.88930 D37 -0.80170 0.00083 -0.00838 -0.00615 -0.01452 -0.81622 D38 -0.36832 0.00005 0.00368 -0.00571 -0.00203 -0.37035 D39 2.66131 0.00034 0.01216 -0.01005 0.00209 2.66340 D40 -2.39804 -0.00048 0.00055 -0.00560 -0.00505 -2.40309 D41 0.63158 -0.00020 0.00902 -0.00994 -0.00092 0.63066 D42 1.81254 -0.00052 0.00310 -0.00959 -0.00648 1.80606 D43 -1.44102 -0.00024 0.01158 -0.01393 -0.00236 -1.44338 D44 1.61305 0.00035 -0.00419 0.04261 0.03844 1.65149 D45 -0.54359 0.00040 -0.00628 0.04466 0.03836 -0.50523 D46 -2.64525 0.00026 -0.00497 0.04181 0.03684 -2.60841 D47 2.78924 -0.00331 -0.01580 -0.00323 -0.01904 2.77019 D48 -1.48299 -0.00290 -0.01626 -0.00315 -0.01940 -1.50238 D49 0.69292 -0.00160 -0.01231 -0.00598 -0.01830 0.67462 D50 0.23077 -0.00018 -0.00794 0.03458 0.02665 0.25742 D51 -2.96538 0.00025 -0.00502 0.03192 0.02689 -2.93849 D52 2.58857 -0.00012 -0.00516 -0.04960 -0.05476 2.53380 D53 -1.63864 -0.00004 -0.00462 -0.04994 -0.05455 -1.69319 D54 0.50252 -0.00026 -0.00686 -0.04959 -0.05644 0.44607 D55 2.96273 0.00139 -0.00105 -0.00265 -0.00370 2.95903 D56 0.87854 -0.00047 -0.00283 -0.00071 -0.00354 0.87499 D57 -1.23358 -0.00042 -0.00215 -0.00209 -0.00424 -1.23782 D58 0.84999 0.00165 0.00228 -0.00258 -0.00030 0.84969 D59 -1.23420 -0.00021 0.00051 -0.00065 -0.00014 -1.23434 D60 2.93686 -0.00016 0.00119 -0.00203 -0.00084 2.93602 D61 -1.20406 0.00122 -0.00084 -0.00898 -0.00982 -1.21387 D62 2.99494 -0.00064 -0.00261 -0.00705 -0.00966 2.98528 D63 0.88282 -0.00059 -0.00193 -0.00843 -0.01036 0.87246 D64 0.77973 -0.00012 0.00177 0.00759 0.00936 0.78909 D65 -1.32093 -0.00006 0.00300 0.01030 0.01331 -1.30761 D66 2.88876 -0.00111 0.00391 0.01292 0.01685 2.90560 D67 -1.90839 0.00097 -0.00005 0.00010 0.00003 -1.90836 D68 1.24640 -0.00109 -0.00003 -0.00379 -0.00382 1.24258 D69 1.37797 0.00298 0.00396 0.00692 0.01091 1.38888 D70 0.21548 0.00017 0.00022 -0.00616 -0.00596 0.20952 D71 -2.91291 -0.00190 0.00024 -0.01004 -0.00981 -2.92272 D72 -2.78134 0.00218 0.00422 0.00066 0.00492 -2.77642 D73 2.30983 0.00028 -0.00280 -0.00600 -0.00883 2.30100 D74 -0.81857 -0.00179 -0.00278 -0.00988 -0.01268 -0.83124 D75 -0.68700 0.00228 0.00120 0.00082 0.00206 -0.68494 D76 1.10998 -0.00007 -0.00548 0.00682 0.00134 1.11133 D77 -0.93914 -0.00021 -0.00606 0.00507 -0.00098 -0.94012 D78 -3.08102 -0.00022 -0.00668 0.00488 -0.00179 -3.08282 D79 -0.98858 -0.00027 -0.00775 0.00702 -0.00072 -0.98930 D80 -3.03770 -0.00041 -0.00832 0.00527 -0.00304 -3.04074 D81 1.10360 -0.00041 -0.00894 0.00509 -0.00385 1.09974 D82 3.12246 -0.00005 -0.00425 0.00674 0.00249 3.12495 D83 1.07334 -0.00019 -0.00483 0.00499 0.00017 1.07350 D84 -1.06855 -0.00020 -0.00545 0.00480 -0.00065 -1.06919 D85 0.32424 -0.00025 0.00169 -0.01201 -0.01030 0.31394 D86 -1.77077 -0.00044 0.00138 -0.01367 -0.01227 -1.78304 D87 2.49903 -0.00075 -0.00021 -0.01362 -0.01381 2.48522 D88 1.97665 -0.00038 0.00026 -0.00508 -0.00482 1.97183 D89 -2.26299 -0.00045 0.00049 -0.00391 -0.00342 -2.26640 D90 -0.21459 -0.00025 0.00325 -0.00480 -0.00155 -0.21614 D91 0.48372 0.00020 0.00913 0.00061 0.00974 0.49346 D92 2.51997 -0.00027 0.00848 -0.00148 0.00701 2.52698 D93 -1.62385 -0.00041 0.00737 -0.00073 0.00664 -1.61721 D94 2.52345 0.00027 0.00879 0.00183 0.01063 2.53408 D95 -1.72348 -0.00020 0.00815 -0.00026 0.00790 -1.71559 D96 0.41588 -0.00034 0.00704 0.00049 0.00753 0.42341 D97 -1.65355 0.00077 0.01028 0.00249 0.01278 -1.64077 D98 0.38270 0.00030 0.00964 0.00041 0.01005 0.39275 D99 2.52206 0.00017 0.00853 0.00115 0.00968 2.53174 D100 1.12220 -0.00078 -0.00627 0.00217 -0.00411 1.11808 D101 -3.03946 -0.00019 -0.00810 0.00466 -0.00343 -3.04289 D102 -0.97404 -0.00020 -0.00630 0.00387 -0.00243 -0.97647 D103 -1.43097 0.00032 -0.00614 -0.00593 -0.01207 -1.44304 D104 0.54238 -0.00060 -0.00701 -0.00453 -0.01153 0.53084 D105 2.67024 -0.00079 -0.00998 -0.00220 -0.01217 2.65807 D106 2.83310 0.00077 -0.00493 -0.00383 -0.00876 2.82434 D107 -1.47674 -0.00015 -0.00581 -0.00242 -0.00822 -1.48496 D108 0.65113 -0.00034 -0.00878 -0.00009 -0.00886 0.64227 D109 0.73512 0.00067 -0.00478 -0.00495 -0.00973 0.72540 D110 2.70847 -0.00025 -0.00566 -0.00354 -0.00919 2.69928 D111 -1.44685 -0.00044 -0.00862 -0.00121 -0.00982 -1.45667 D112 -1.22687 -0.00023 0.00031 -0.00778 -0.00746 -1.23433 D113 2.90454 0.00027 0.00028 -0.00823 -0.00795 2.89659 D114 0.85443 -0.00011 -0.00051 -0.00812 -0.00864 0.84579 D115 2.34276 -0.00003 0.00645 -0.01139 -0.00493 2.33783 D116 -1.86903 -0.00040 0.00661 -0.01292 -0.00631 -1.87534 D117 0.25571 -0.00020 0.00644 -0.01437 -0.00794 0.24777 D118 3.10579 -0.00140 0.00247 0.02310 0.02556 3.13136 D119 -0.04892 0.00065 0.00255 0.02694 0.02944 -0.01947 D120 -0.95383 0.00160 -0.01421 -0.00270 -0.01686 -0.97069 D121 -1.02668 -0.00008 0.00149 -0.00952 -0.00802 -1.03470 D122 1.08468 -0.00007 0.00176 -0.00969 -0.00792 1.07676 D123 -3.11409 0.00000 0.00190 -0.00947 -0.00757 -3.12166 D124 -2.89357 0.00005 0.00103 -0.00005 0.00098 -2.89260 D125 1.33161 0.00016 0.00013 0.00142 0.00154 1.33315 D126 -0.79608 0.00008 0.00202 0.00042 0.00244 -0.79364 D127 1.30775 -0.00037 0.00294 -0.00204 0.00090 1.30865 D128 -0.75026 -0.00025 0.00204 -0.00058 0.00146 -0.74880 D129 -2.87794 -0.00033 0.00393 -0.00158 0.00236 -2.87559 D130 -0.86637 0.00071 0.00289 0.00781 0.01069 -0.85568 D131 -2.92438 0.00083 0.00199 0.00927 0.01125 -2.91312 D132 1.23112 0.00074 0.00388 0.00827 0.01215 1.24327 D133 1.28543 -0.00022 -0.00182 0.00287 0.00104 1.28648 D134 -0.77398 -0.00016 -0.00222 0.00329 0.00108 -0.77291 D135 -2.83619 0.00103 -0.00066 0.00643 0.00577 -2.83043 D136 2.73168 -0.00036 -0.01877 0.04871 0.02990 2.76158 D137 -0.51072 0.00055 -0.01007 0.05397 0.04388 -0.46684 D138 -1.50235 -0.00012 -0.01672 0.05358 0.03686 -1.46549 D139 1.53843 0.00079 -0.00802 0.05884 0.05084 1.58927 D140 0.60135 -0.00110 -0.02008 0.05074 0.03068 0.63203 D141 -2.64104 -0.00019 -0.01138 0.05600 0.04465 -2.59639 D142 1.51725 0.00016 -0.00303 0.01444 0.01141 1.52866 D143 -0.55957 0.00004 -0.00461 0.01360 0.00898 -0.55059 D144 -2.69242 0.00020 -0.00282 0.01674 0.01391 -2.67851 D145 -0.53274 0.00001 -0.00259 0.01225 0.00966 -0.52308 D146 -2.60956 -0.00011 -0.00418 0.01141 0.00723 -2.60233 D147 1.54077 0.00006 -0.00239 0.01455 0.01216 1.55293 D148 -2.63264 0.00014 -0.00301 0.01281 0.00981 -2.62284 D149 1.57372 0.00002 -0.00460 0.01197 0.00737 1.58110 D150 -0.55913 0.00018 -0.00281 0.01511 0.01230 -0.54683 D151 -0.58023 0.00053 0.00166 -0.00716 -0.00549 -0.58572 D152 -2.69067 0.00020 0.00090 -0.00640 -0.00549 -2.69616 D153 1.53308 -0.00049 0.00177 -0.01345 -0.01168 1.52140 D154 -1.60753 -0.00102 0.01942 -0.11452 -0.09511 -1.70264 D155 0.53344 -0.00118 0.02024 -0.11943 -0.09920 0.43424 D156 2.53447 -0.00084 0.01889 -0.11241 -0.09350 2.44097 D157 0.95993 -0.00014 0.00319 -0.01035 -0.00717 0.95277 D158 3.06537 -0.00018 0.00504 -0.01090 -0.00586 3.05951 D159 -1.20235 -0.00028 0.00463 -0.01408 -0.00946 -1.21181 D160 3.03518 0.00010 0.00370 -0.01009 -0.00639 3.02879 D161 -1.14257 0.00007 0.00555 -0.01063 -0.00508 -1.14765 D162 0.87289 -0.00003 0.00513 -0.01381 -0.00868 0.86421 D163 -1.15755 0.00038 0.00293 -0.00924 -0.00631 -1.16386 D164 0.94788 0.00035 0.00478 -0.00978 -0.00500 0.94288 D165 2.96335 0.00024 0.00436 -0.01297 -0.00860 2.95474 D166 0.60278 -0.00007 -0.00998 0.02823 0.01825 0.62103 D167 2.71439 0.00020 -0.00987 0.03100 0.02113 2.73552 D168 -1.50474 0.00022 -0.00879 0.03200 0.02321 -1.48153 D169 -2.34570 0.00013 -0.00226 0.00441 0.00216 -2.34355 D170 -0.30460 0.00024 -0.00310 0.00583 0.00272 -0.30188 D171 1.81305 0.00018 -0.00400 0.00752 0.00351 1.81656 D172 1.84769 -0.00001 -0.00536 0.00711 0.00175 1.84944 D173 -2.39439 0.00010 -0.00620 0.00852 0.00231 -2.39208 D174 -0.27675 0.00004 -0.00710 0.01021 0.00311 -0.27365 D175 -0.19848 -0.00008 -0.00412 0.00851 0.00439 -0.19409 D176 1.84263 0.00003 -0.00496 0.00992 0.00495 1.84758 D177 -2.32291 -0.00002 -0.00586 0.01161 0.00574 -2.31717 D178 1.61666 -0.00009 -0.00317 -0.01305 -0.01622 1.60044 D179 -0.54695 0.00001 -0.00062 -0.01996 -0.02057 -0.56753 D180 -2.62958 -0.00002 -0.00078 -0.01858 -0.01937 -2.64894 D181 0.03140 0.00041 0.00172 0.02039 0.02209 0.05349 D182 -3.00947 -0.00064 -0.00712 0.01457 0.00747 -3.00200 D183 -1.34986 -0.00009 0.01055 -0.06946 -0.05891 -1.40877 D184 0.78651 -0.00054 0.00952 -0.07002 -0.06050 0.72600 D185 2.86200 -0.00015 0.00798 -0.06484 -0.05686 2.80514 Item Value Threshold Converged? Maximum Force 0.004723 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.300302 0.001800 NO RMS Displacement 0.048472 0.001200 NO Predicted change in Energy=-7.291785D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 01:01:50 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 -4.074941 0.323056 1.716398 2 6 0 -3.136252 -0.878949 -0.156167 3 6 0 -4.121584 -0.061956 -0.997147 4 6 0 -5.485890 -0.008461 -0.283611 5 6 0 -5.279393 0.445499 1.135681 6 1 0 -4.264409 -0.558133 -1.967370 7 1 0 -6.093243 0.730435 -0.815731 8 1 0 -6.080558 0.962787 1.650412 9 1 0 -3.424832 -1.930294 -0.067157 10 8 0 -3.001647 -0.305542 1.149683 11 8 0 -1.817204 -0.742572 -0.633283 12 8 0 -3.656982 1.270958 -1.137966 13 1 0 -2.922545 1.283261 -1.779090 14 8 0 -6.174896 -1.253312 -0.397592 15 1 0 -5.986311 -1.783645 0.391869 16 6 0 -3.603217 1.097457 2.920567 17 8 0 -4.341555 1.183353 4.024538 18 8 0 -2.545871 1.698855 2.847467 19 6 0 -5.470637 0.330316 4.299490 20 1 0 -5.459661 0.173656 5.378318 21 1 0 -6.396213 0.837305 4.014733 22 1 0 -5.387495 -0.625632 3.778824 23 6 0 -0.097240 -0.819495 -2.205165 24 6 0 0.976647 -1.169093 -0.062169 25 6 0 0.797783 -2.643148 -0.458978 26 6 0 -0.647528 -2.902360 -0.971876 27 6 0 -1.262641 -1.629968 -1.602400 28 1 0 0.516443 -1.471723 -2.831296 29 1 0 0.949749 -3.243760 0.452200 30 1 0 -0.551775 -3.652140 -1.769588 31 1 0 -2.007437 -1.899031 -2.361637 32 1 0 0.306326 -0.952409 0.779074 33 8 0 0.674722 -0.276715 -1.131559 34 8 0 2.284470 -0.935410 0.425370 35 8 0 1.685671 -3.019573 -1.489567 36 1 0 2.607393 -2.949136 -1.152218 37 8 0 -1.529087 -3.333453 0.049851 38 1 0 -1.284943 -4.237352 0.303675 39 6 0 -0.588846 0.354678 -3.050782 40 8 0 -0.349116 0.103571 -4.334974 41 8 0 -1.111150 1.372488 -2.624725 42 6 0 -0.766209 1.113719 -5.286757 43 1 0 -1.843040 1.279657 -5.211431 44 1 0 -0.234629 2.047275 -5.092376 45 1 0 -0.501872 0.710450 -6.262697 46 6 0 3.857804 0.833383 0.732151 47 6 0 5.982662 -0.231841 0.807366 48 6 0 5.720963 -0.481187 -0.703042 49 6 0 4.310458 -1.040982 -0.927326 50 6 0 3.210357 -0.116936 -0.288036 51 1 0 4.370468 1.629979 0.177454 52 1 0 6.453404 -1.217856 -1.064340 53 1 0 4.144489 -1.119388 -2.004511 54 1 0 2.699965 0.458738 -1.056143 55 1 0 6.371121 -1.132348 1.292557 56 8 0 4.801934 0.087940 1.507385 57 8 0 6.900457 0.849825 0.951872 58 1 0 7.794864 0.496532 1.080558 59 8 0 5.813573 0.724919 -1.441104 60 1 0 6.521005 1.242782 -1.014401 61 8 0 4.231208 -2.375783 -0.415990 62 1 0 3.925093 -2.305637 0.505563 63 6 0 2.814578 1.529363 1.615325 64 8 0 3.124957 2.040474 2.799909 65 8 0 1.684377 1.700637 1.185017 66 6 0 4.449535 2.077394 3.389097 67 1 0 4.684666 1.113262 3.838364 68 1 0 5.211287 2.339407 2.654114 69 1 0 4.377122 2.850785 4.153968 70 19 0 -0.915620 1.687551 0.570301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1315640 0.0562975 0.0476441 Leave Link 202 at Thu Oct 23 01:01:50 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 5867.3060335290 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 23 01:01:50 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= 9.83D-04 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= 649 649 650 650 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 01:01:52 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 Thu Oct 23 01:01:52 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_input0081-185347/Gau-62841.chk" B after Tr= -0.009354 -0.002870 0.013808 Rot= 0.999999 -0.001172 -0.000067 -0.000129 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= -2771.82629094382 Leave Link 401 at Thu Oct 23 01:02:03 2014, MaxMem= 1048576000 cpu: 91.4 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.98684462919 DIIS: error= 1.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.98684462919 IErMin= 1 ErrMin= 1.81D-03 ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-03 BMatP= 6.38D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.912 Goal= None Shift= 0.000 GapD= 0.912 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.98D-04 MaxDP=1.41D-02 OVMax= 1.71D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.98D-04 CP: 1.00D+00 E= -2771.99820014099 Delta-E= -0.011355511797 Rises=F Damp=F DIIS: error= 2.70D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99820014099 IErMin= 2 ErrMin= 2.70D-04 ErrMax= 2.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 6.38D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03 Coeff-Com: -0.444D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.443D-01 0.104D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.83D-05 MaxDP=3.55D-03 DE=-1.14D-02 OVMax= 5.14D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.72D-05 CP: 1.00D+00 1.05D+00 E= -2771.99808047525 Delta-E= 0.000119665736 Rises=F Damp=F DIIS: error= 3.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99820014099 IErMin= 2 ErrMin= 2.70D-04 ErrMax= 3.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-04 BMatP= 1.63D-04 IDIUse=3 WtCom= 3.36D-01 WtEn= 6.64D-01 Coeff-Com: -0.488D-01 0.675D+00 0.374D+00 Coeff-En: 0.000D+00 0.631D+00 0.369D+00 Coeff: -0.164D-01 0.645D+00 0.371D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.05D-05 MaxDP=2.92D-03 DE= 1.20D-04 OVMax= 3.90D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 1.07D+00 4.20D-01 E= -2771.99839152241 Delta-E= -0.000311047157 Rises=F Damp=F DIIS: error= 8.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99839152241 IErMin= 4 ErrMin= 8.43D-05 ErrMax= 8.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 1.63D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-01 0.224D+00 0.208D+00 0.588D+00 Coeff: -0.200D-01 0.224D+00 0.208D+00 0.588D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.01D-06 MaxDP=5.95D-04 DE=-3.11D-04 OVMax= 1.08D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.14D-06 CP: 1.00D+00 1.08D+00 4.65D-01 6.76D-01 E= -2771.99840319915 Delta-E= -0.000011676742 Rises=F Damp=F DIIS: error= 4.60D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99840319915 IErMin= 5 ErrMin= 4.60D-05 ErrMax= 4.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-06 BMatP= 1.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.704D-02 0.654D-01 0.899D-01 0.379D+00 0.472D+00 Coeff: -0.704D-02 0.654D-01 0.899D-01 0.379D+00 0.472D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=2.27D-04 DE=-1.17D-05 OVMax= 4.36D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.49D-06 CP: 1.00D+00 1.08D+00 4.71D-01 7.60D-01 6.22D-01 E= -2771.99840584861 Delta-E= -0.000002649453 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99840584861 IErMin= 6 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 3.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-03-0.485D-03 0.140D-01 0.958D-01 0.216D+00 0.676D+00 Coeff: -0.557D-03-0.485D-03 0.140D-01 0.958D-01 0.216D+00 0.676D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.91D-07 MaxDP=5.59D-05 DE=-2.65D-06 OVMax= 1.26D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.59D-07 CP: 1.00D+00 1.08D+00 4.76D-01 7.73D-01 6.56D-01 CP: 7.34D-01 E= -2771.99840594451 Delta-E= -0.000000095908 Rises=F Damp=F DIIS: error= 5.19D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99840594451 IErMin= 7 ErrMin= 5.19D-06 ErrMax= 5.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-03-0.618D-02 0.676D-03 0.254D-01 0.903D-01 0.408D+00 Coeff-Com: 0.482D+00 Coeff: 0.260D-03-0.618D-02 0.676D-03 0.254D-01 0.903D-01 0.408D+00 Coeff: 0.482D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=2.81D-05 DE=-9.59D-08 OVMax= 5.37D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 1.00D+00 1.08D+00 4.76D-01 7.75D-01 6.68D-01 CP: 7.76D-01 5.41D-01 E= -2771.99840596817 Delta-E= -0.000000023651 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99840596817 IErMin= 8 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-09 BMatP= 3.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-03-0.417D-02-0.179D-02 0.228D-02 0.269D-01 0.166D+00 Coeff-Com: 0.308D+00 0.503D+00 Coeff: 0.261D-03-0.417D-02-0.179D-02 0.228D-02 0.269D-01 0.166D+00 Coeff: 0.308D+00 0.503D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.82D-08 MaxDP=1.01D-05 DE=-2.37D-08 OVMax= 1.62D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.95D-08 CP: 1.00D+00 1.08D+00 4.76D-01 7.75D-01 6.71D-01 CP: 7.88D-01 6.10D-01 6.19D-01 E= -2771.99840597150 Delta-E= -0.000000003340 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99840597150 IErMin= 9 ErrMin= 2.59D-07 ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-10 BMatP= 4.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-03-0.150D-02-0.102D-02-0.160D-02 0.384D-02 0.418D-01 Coeff-Com: 0.109D+00 0.267D+00 0.582D+00 Coeff: 0.106D-03-0.150D-02-0.102D-02-0.160D-02 0.384D-02 0.418D-01 Coeff: 0.109D+00 0.267D+00 0.582D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.07D-08 MaxDP=2.23D-06 DE=-3.34D-09 OVMax= 3.57D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.34D-08 CP: 1.00D+00 1.08D+00 4.76D-01 7.75D-01 6.71D-01 CP: 7.91D-01 6.21D-01 6.64D-01 7.20D-01 E= -2771.99840597186 Delta-E= -0.000000000355 Rises=F Damp=F DIIS: error= 9.15D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99840597186 IErMin=10 ErrMin= 9.15D-08 ErrMax= 9.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-11 BMatP= 3.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-04-0.205D-03-0.285D-03-0.110D-02-0.158D-02 0.235D-03 Coeff-Com: 0.166D-01 0.736D-01 0.318D+00 0.595D+00 Coeff: 0.196D-04-0.205D-03-0.285D-03-0.110D-02-0.158D-02 0.235D-03 Coeff: 0.166D-01 0.736D-01 0.318D+00 0.595D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=9.90D-07 DE=-3.55D-10 OVMax= 2.33D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.46D-09 CP: 1.00D+00 1.08D+00 4.76D-01 7.75D-01 6.71D-01 CP: 7.91D-01 6.23D-01 6.82D-01 7.84D-01 6.49D-01 E= -2771.99840597169 Delta-E= 0.000000000166 Rises=F Damp=F DIIS: error= 6.11D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2771.99840597186 IErMin=11 ErrMin= 6.11D-08 ErrMax= 6.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-12 BMatP= 4.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-05 0.246D-04-0.750D-04-0.521D-03-0.137D-02-0.408D-02 Coeff-Com: -0.611D-03 0.186D-01 0.139D+00 0.370D+00 0.479D+00 Coeff: 0.175D-05 0.246D-04-0.750D-04-0.521D-03-0.137D-02-0.408D-02 Coeff: -0.611D-03 0.186D-01 0.139D+00 0.370D+00 0.479D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.50D-09 MaxDP=5.41D-07 DE= 1.66D-10 OVMax= 1.11D-06 SCF Done: E(RB3LYP) = -2771.99840597 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0072 KE= 2.752168808565D+03 PE=-1.821619948750D+04 EE= 6.824726239437D+03 Leave Link 502 at Thu Oct 23 01:05:00 2014, MaxMem= 1048576000 cpu: 1405.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 01:05:00 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 Thu Oct 23 01:05:00 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 Thu Oct 23 01:05:51 2014, MaxMem= 1048576000 cpu: 402.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.62847075D-01-7.47868109D-01 2.35068811D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000378931 0.000639014 -0.000413330 2 6 0.000227822 0.001329281 -0.000326845 3 6 -0.000992362 -0.001623044 0.000364303 4 6 -0.000360721 0.000430067 -0.000316087 5 6 -0.000068026 -0.000180999 0.000419986 6 1 0.000260561 0.000488642 0.000143732 7 1 -0.000151518 -0.000021195 0.000280662 8 1 -0.000019650 0.000072055 -0.000049602 9 1 -0.000063835 0.000388538 0.000078486 10 8 -0.000490315 -0.001136701 0.000281276 11 8 0.000444889 -0.000568266 -0.000170342 12 8 0.001002597 0.001063077 -0.000715710 13 1 0.000017098 -0.000323420 -0.000336300 14 8 0.000787609 -0.000437817 -0.000429446 15 1 -0.000306307 0.000251413 0.000189394 16 6 0.000530662 -0.000254256 0.000050917 17 8 -0.000382663 0.000437864 -0.000185449 18 8 -0.000060042 -0.000087722 -0.000132822 19 6 0.000259653 -0.000137585 0.000301084 20 1 -0.000105992 -0.000118711 0.000087898 21 1 0.000189232 0.000069480 -0.000100055 22 1 -0.000077638 0.000043698 0.000037838 23 6 -0.001908526 -0.001593215 -0.000297869 24 6 -0.001134510 -0.000221318 0.000424936 25 6 -0.000516044 -0.000015777 -0.000033863 26 6 0.000415247 0.000088514 -0.000093571 27 6 0.000324725 -0.000096607 0.000870840 28 1 0.000055219 0.000045336 0.000291000 29 1 0.000121989 0.000130300 -0.000118141 30 1 0.000046874 -0.000011598 0.000131699 31 1 0.000207545 0.000013707 0.000082738 32 1 -0.000072476 0.000292435 -0.000364809 33 8 -0.000348442 0.000279453 0.000083658 34 8 0.000246104 -0.000542429 0.000005520 35 8 0.000502912 -0.000110375 -0.000107147 36 1 0.000145533 0.000027486 0.000091722 37 8 -0.000196134 -0.000125907 0.000028807 38 1 -0.000020729 -0.000044795 0.000014220 39 6 0.006259488 -0.000746094 -0.000369475 40 8 -0.002978940 0.002512277 0.000584631 41 8 -0.001351705 -0.001344161 0.000880246 42 6 -0.000427160 0.000028100 -0.000382201 43 1 0.000015447 0.000007395 -0.000135588 44 1 0.000030172 0.000013570 0.000045567 45 1 -0.000072403 0.000163721 -0.000030788 46 6 0.000921579 -0.000496244 0.000226817 47 6 0.000311152 0.000815305 0.000500222 48 6 0.000376742 0.000444622 0.000169664 49 6 0.000016660 -0.000027438 -0.000086909 50 6 0.000521303 0.000235654 -0.000163755 51 1 0.000227607 0.000090939 -0.000041389 52 1 -0.000267915 -0.000307481 -0.000009562 53 1 -0.000104608 0.000015362 0.000028928 54 1 0.000359002 -0.000161104 0.000119625 55 1 0.000096175 0.000230437 -0.000247931 56 8 -0.001121741 -0.000488357 0.001012371 57 8 0.000617857 -0.000887330 -0.002554520 58 1 -0.000272315 0.000215027 0.001760575 59 8 -0.001150512 0.000078604 -0.000007422 60 1 0.000450803 0.000304385 0.000184366 61 8 0.000086724 0.000260784 -0.000106827 62 1 -0.000190465 0.000034432 -0.000221306 63 6 0.000155098 0.001059576 -0.000409078 64 8 0.000351112 -0.001159175 -0.000012779 65 8 -0.001154844 0.000258748 -0.000177078 66 6 -0.000497035 0.000470373 -0.000759758 67 1 -0.000031072 -0.000053908 0.000153657 68 1 -0.000176951 -0.000118775 -0.000066106 69 1 0.000209972 -0.000077572 0.000104272 70 19 -0.000098498 0.000189701 -0.000057799 ------------------------------------------------------------------- Cartesian Forces: Max 0.006259488 RMS 0.000722658 Leave Link 716 at Thu Oct 23 01:05:51 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005978370 RMS 0.000757678 Search for a local minimum. Step number 45 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .75768D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 DE= -8.21D-04 DEPred=-7.29D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 4.7299D+00 8.8458D-01 Trust test= 1.13D+00 RLast= 2.95D-01 DXMaxT set to 2.81D+00 ITU= 1 0 1 0 1 1 1 1 1 1 1 0 0 1 1 1 1 0 1 1 ITU= 1 0 0 -1 1 0 1 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 ITU= 0 -1 1 1 0 Eigenvalues --- 0.00157 0.00197 0.00327 0.00453 0.00565 Eigenvalues --- 0.00597 0.00623 0.00755 0.00839 0.00936 Eigenvalues --- 0.00975 0.01181 0.01333 0.01441 0.01480 Eigenvalues --- 0.01529 0.01568 0.01579 0.01620 0.01643 Eigenvalues --- 0.01687 0.01723 0.01830 0.01939 0.02243 Eigenvalues --- 0.02312 0.02407 0.02485 0.02660 0.02938 Eigenvalues --- 0.03139 0.03328 0.03607 0.03709 0.04202 Eigenvalues --- 0.04271 0.04427 0.04531 0.04547 0.04645 Eigenvalues --- 0.04695 0.04896 0.04913 0.04990 0.05063 Eigenvalues --- 0.05142 0.05292 0.05436 0.05670 0.05751 Eigenvalues --- 0.05782 0.05975 0.06052 0.06331 0.06371 Eigenvalues --- 0.06499 0.06529 0.06576 0.06820 0.06872 Eigenvalues --- 0.06996 0.07133 0.07283 0.07407 0.07537 Eigenvalues --- 0.07663 0.07926 0.08377 0.08757 0.09197 Eigenvalues --- 0.09655 0.09851 0.10165 0.10239 0.10367 Eigenvalues --- 0.10438 0.10723 0.10797 0.10817 0.10920 Eigenvalues --- 0.11149 0.11956 0.12278 0.12802 0.14464 Eigenvalues --- 0.15130 0.15265 0.15389 0.15550 0.15752 Eigenvalues --- 0.15842 0.15939 0.15941 0.15979 0.15998 Eigenvalues --- 0.16004 0.16006 0.16023 0.16027 0.16056 Eigenvalues --- 0.16131 0.16266 0.16501 0.16795 0.17075 Eigenvalues --- 0.17509 0.17997 0.18043 0.18525 0.19111 Eigenvalues --- 0.19907 0.20203 0.20779 0.21260 0.21580 Eigenvalues --- 0.22326 0.22661 0.23453 0.23906 0.24297 Eigenvalues --- 0.24460 0.24663 0.24990 0.25213 0.25326 Eigenvalues --- 0.25844 0.26138 0.26416 0.26623 0.26638 Eigenvalues --- 0.27067 0.27400 0.27694 0.28316 0.29224 Eigenvalues --- 0.30049 0.30455 0.30689 0.31069 0.31176 Eigenvalues --- 0.31430 0.31492 0.31554 0.31725 0.31767 Eigenvalues --- 0.31821 0.31930 0.31957 0.31981 0.32048 Eigenvalues --- 0.32124 0.32632 0.33923 0.34002 0.34012 Eigenvalues --- 0.34066 0.34173 0.34215 0.34234 0.34332 Eigenvalues --- 0.34386 0.34403 0.34733 0.35531 0.38655 Eigenvalues --- 0.38977 0.40596 0.40829 0.41500 0.42110 Eigenvalues --- 0.42415 0.42619 0.43038 0.43295 0.43639 Eigenvalues --- 0.44032 0.44489 0.44693 0.44961 0.45165 Eigenvalues --- 0.45312 0.45521 0.46927 0.47811 0.49649 Eigenvalues --- 0.51214 0.52761 0.55208 0.56272 0.56615 Eigenvalues --- 0.57407 0.57564 0.57707 0.57917 0.58021 Eigenvalues --- 0.58440 0.63319 0.72559 0.90625 0.95408 Eigenvalues --- 0.98272 0.99450 2.26664 2.67033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 RFO step: Lambda=-3.33046806D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 8.21D-04 SmlDif= 1.00D-05 RMS Error= 0.2219059632D-02 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.22099 -0.22099 Iteration 1 RMS(Cart)= 0.11052159 RMS(Int)= 0.01467440 Iteration 2 RMS(Cart)= 0.01552939 RMS(Int)= 0.00114445 Iteration 3 RMS(Cart)= 0.00115028 RMS(Int)= 0.00019153 Iteration 4 RMS(Cart)= 0.00000456 RMS(Int)= 0.00019151 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019151 ITry= 1 IFail=0 DXMaxC= 7.77D-01 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53740 0.00034 -0.00008 -0.00034 -0.00038 2.53702 R2 2.58296 -0.00039 -0.00076 -0.00269 -0.00344 2.57952 R3 2.84857 0.00013 -0.00032 -0.00277 -0.00310 2.84547 R4 2.89418 -0.00030 -0.00091 -0.00150 -0.00245 2.89174 R5 2.06709 -0.00035 -0.00016 -0.00330 -0.00346 2.06364 R6 2.70710 -0.00057 0.00033 0.00313 0.00342 2.71052 R7 2.66319 -0.00090 0.00030 0.00314 0.00344 2.66663 R8 2.91124 0.00008 0.00046 -0.00106 -0.00061 2.91063 R9 2.07691 -0.00038 0.00014 -0.00091 -0.00077 2.07614 R10 2.68071 0.00114 -0.00046 0.00038 -0.00007 2.68064 R11 2.84284 0.00063 -0.00010 -0.00161 -0.00168 2.84116 R12 2.06836 -0.00006 0.00007 -0.00041 -0.00035 2.06802 R13 2.69733 -0.00006 0.00034 0.00363 0.00397 2.70130 R14 2.04789 0.00003 0.00006 -0.00006 -0.00001 2.04789 R15 2.69523 -0.00082 0.00012 0.00268 0.00279 2.69802 R16 1.84245 0.00023 0.00014 0.00299 0.00313 1.84558 R17 1.83222 -0.00005 -0.00009 -0.00010 -0.00019 1.83203 R18 2.51502 0.00020 0.00010 0.00144 0.00155 2.51657 R19 2.30283 -0.00009 0.00005 -0.00061 -0.00056 2.30227 R20 2.72415 -0.00007 0.00017 0.00416 0.00432 2.72847 R21 2.06018 0.00010 0.00005 0.00031 0.00036 2.06053 R22 2.06562 -0.00010 -0.00015 -0.00162 -0.00177 2.06385 R23 2.06304 -0.00006 0.00000 -0.00061 -0.00061 2.06243 R24 2.91432 -0.00182 0.00090 0.00577 0.00668 2.92100 R25 2.06495 -0.00016 0.00023 -0.00004 0.00020 2.06515 R26 2.70116 -0.00144 -0.00040 -0.00280 -0.00320 2.69797 R27 2.88790 -0.00010 0.00001 -0.00167 -0.00166 2.88624 R28 2.90446 0.00045 0.00020 -0.00022 -0.00003 2.90443 R29 2.07351 -0.00018 -0.00008 -0.00185 -0.00192 2.07159 R30 2.69317 -0.00083 0.00007 0.00102 0.00109 2.69426 R31 2.67428 -0.00019 -0.00049 -0.00315 -0.00364 2.67064 R32 2.93923 0.00045 0.00001 -0.00093 -0.00092 2.93831 R33 2.08220 -0.00015 -0.00001 -0.00088 -0.00089 2.08130 R34 2.66723 0.00044 -0.00008 0.00027 0.00019 2.66742 R35 2.92444 0.00009 -0.00054 -0.00262 -0.00316 2.92129 R36 2.07671 -0.00008 0.00002 -0.00079 -0.00076 2.07594 R37 2.67709 0.00022 0.00002 0.00067 0.00069 2.67778 R38 2.07316 -0.00020 0.00010 -0.00140 -0.00131 2.07185 R39 2.69650 0.00051 -0.00082 -0.00262 -0.00343 2.69307 R40 1.85957 0.00017 -0.00013 -0.00006 -0.00019 1.85938 R41 1.83320 0.00004 -0.00004 0.00040 0.00036 1.83356 R42 2.51388 -0.00121 0.00016 -0.00138 -0.00122 2.51266 R43 2.30691 -0.00024 -0.00002 0.00083 0.00081 2.30771 R44 7.31780 0.00002 0.00389 0.04058 0.04447 7.36227 R45 2.73864 0.00061 -0.00045 -0.00116 -0.00161 2.73703 R46 2.06385 -0.00003 0.00003 0.00012 0.00015 2.06400 R47 2.06308 0.00004 0.00004 -0.00004 0.00000 2.06308 R48 2.05708 -0.00005 0.00003 -0.00009 -0.00007 2.05701 R49 2.90494 -0.00087 -0.00055 -0.00418 -0.00482 2.90012 R50 2.07447 0.00019 0.00022 0.00094 0.00117 2.07563 R51 2.70439 -0.00034 0.00074 0.00397 0.00477 2.70917 R52 2.89856 0.00027 -0.00041 0.00078 0.00037 2.89893 R53 2.93486 0.00031 -0.00062 -0.00416 -0.00475 2.93011 R54 2.06769 -0.00026 0.00000 -0.00176 -0.00176 2.06594 R55 2.66338 0.00064 0.00019 0.00326 0.00349 2.66687 R56 2.69459 -0.00037 -0.00017 -0.00056 -0.00074 2.69385 R57 2.89887 0.00003 -0.00018 -0.00388 -0.00401 2.89486 R58 2.07843 0.00003 0.00006 0.00025 0.00030 2.07873 R59 2.67782 0.00018 -0.00032 -0.00145 -0.00177 2.67605 R60 2.97161 -0.00081 0.00096 0.00419 0.00506 2.97667 R61 2.06493 -0.00001 -0.00004 -0.00084 -0.00088 2.06405 R62 2.70531 -0.00038 -0.00003 -0.00125 -0.00128 2.70403 R63 2.05441 -0.00034 0.00029 0.00008 0.00037 2.05478 R64 1.83346 -0.00009 -0.00035 -0.00323 -0.00357 1.82989 R65 1.84257 0.00057 -0.00008 0.00052 0.00045 1.84302 R66 1.83983 -0.00015 -0.00008 -0.00017 -0.00025 1.83958 R67 2.50758 -0.00091 0.00049 0.00164 0.00213 2.50971 R68 2.30814 0.00117 -0.00029 -0.00194 -0.00223 2.30591 R69 2.74044 -0.00067 -0.00019 -0.00278 -0.00297 2.73746 R70 2.05857 0.00011 0.00030 0.00264 0.00293 2.06150 R71 2.06068 -0.00011 -0.00015 -0.00243 -0.00258 2.05810 R72 2.06007 0.00000 0.00004 0.00026 0.00030 2.06036 A1 2.17364 -0.00006 0.00074 0.00554 0.00618 2.17983 A2 2.18873 0.00064 -0.00115 -0.01112 -0.01222 2.17651 A3 1.89837 -0.00059 0.00031 0.00492 0.00528 1.90364 A4 1.96889 -0.00008 -0.00054 0.00260 0.00208 1.97098 A5 1.92567 0.00047 0.00170 0.00478 0.00634 1.93202 A6 1.94404 -0.00112 -0.00067 -0.00943 -0.01011 1.93394 A7 1.91275 -0.00003 -0.00041 -0.00544 -0.00582 1.90693 A8 1.94709 0.00122 0.00020 -0.00185 -0.00168 1.94541 A9 1.75374 -0.00049 -0.00018 0.01013 0.01006 1.76380 A10 1.91129 -0.00030 0.00087 0.00398 0.00476 1.91605 A11 1.90447 0.00019 -0.00156 -0.00664 -0.00817 1.89631 A12 1.92307 -0.00024 0.00031 0.00033 0.00058 1.92366 A13 1.88543 0.00024 -0.00058 -0.00254 -0.00306 1.88237 A14 1.87905 0.00070 0.00129 0.00719 0.00845 1.88750 A15 1.95965 -0.00057 -0.00027 -0.00200 -0.00228 1.95737 A16 1.90275 -0.00002 0.00079 -0.00112 -0.00043 1.90232 A17 1.86469 0.00014 0.00006 0.00339 0.00347 1.86816 A18 1.93930 -0.00036 -0.00109 -0.01130 -0.01235 1.92694 A19 1.90829 -0.00008 0.00026 0.00222 0.00250 1.91079 A20 1.98753 0.00023 -0.00024 0.00114 0.00086 1.98839 A21 1.85676 0.00009 0.00023 0.00624 0.00646 1.86322 A22 2.09861 -0.00018 -0.00004 -0.00443 -0.00453 2.09408 A23 2.09585 0.00017 -0.00049 -0.00167 -0.00214 2.09371 A24 2.08367 0.00001 0.00061 0.00533 0.00596 2.08962 A25 2.08088 0.00003 -0.00016 0.00047 0.00006 2.08094 A26 2.13383 0.00598 0.00063 -0.00597 -0.00534 2.12849 A27 1.90059 -0.00066 -0.00001 -0.00574 -0.00575 1.89483 A28 1.89455 -0.00014 0.00001 -0.00039 -0.00038 1.89417 A29 2.12020 0.00060 -0.00091 -0.00266 -0.00361 2.11660 A30 2.06820 -0.00048 0.00057 0.00139 0.00192 2.07012 A31 2.09354 -0.00014 0.00035 0.00051 0.00083 2.09437 A32 2.15860 0.00034 -0.00087 -0.00291 -0.00378 2.15482 A33 1.83992 0.00030 0.00014 0.00107 0.00120 1.84113 A34 1.91672 -0.00037 -0.00027 -0.00254 -0.00281 1.91391 A35 1.94716 0.00011 0.00004 -0.00049 -0.00046 1.94670 A36 1.91025 0.00005 0.00009 0.00085 0.00094 1.91119 A37 1.92341 -0.00007 0.00022 0.00134 0.00157 1.92498 A38 1.92451 -0.00001 -0.00020 -0.00016 -0.00037 1.92414 A39 1.91205 0.00046 -0.00083 -0.00284 -0.00366 1.90839 A40 1.89031 -0.00054 0.00083 -0.00059 0.00022 1.89054 A41 1.95731 -0.00103 0.00050 0.00011 0.00060 1.95791 A42 1.93235 0.00052 -0.00063 0.00486 0.00424 1.93658 A43 1.89885 0.00165 -0.00088 0.00365 0.00278 1.90163 A44 1.87296 -0.00109 0.00105 -0.00510 -0.00405 1.86891 A45 1.89256 -0.00029 0.00030 0.00403 0.00434 1.89690 A46 1.96291 0.00085 -0.00026 0.00053 0.00024 1.96315 A47 1.93356 0.00166 -0.00033 -0.00589 -0.00621 1.92735 A48 1.89886 -0.00045 0.00033 -0.00407 -0.00373 1.89513 A49 1.84194 -0.00052 0.00022 0.00286 0.00308 1.84502 A50 1.92932 -0.00136 -0.00020 0.00273 0.00253 1.93185 A51 1.93169 -0.00104 0.00076 0.00618 0.00692 1.93861 A52 1.86840 0.00006 -0.00030 -0.00315 -0.00345 1.86496 A53 1.95097 0.00028 -0.00058 -0.00577 -0.00636 1.94461 A54 1.88600 0.00010 0.00023 0.00072 0.00096 1.88696 A55 1.87478 0.00086 -0.00065 0.00063 0.00001 1.87479 A56 1.95162 -0.00030 0.00060 0.00175 0.00233 1.95395 A57 1.94624 -0.00087 -0.00040 0.00101 0.00060 1.94683 A58 1.84638 0.00064 -0.00035 -0.00381 -0.00416 1.84222 A59 1.97266 -0.00014 0.00029 0.00204 0.00234 1.97500 A60 1.87533 0.00011 -0.00016 -0.00158 -0.00174 1.87359 A61 1.87204 0.00049 0.00059 0.00273 0.00331 1.87534 A62 1.94995 -0.00024 -0.00002 -0.00064 -0.00065 1.94929 A63 1.80536 -0.00334 0.00019 0.00360 0.00378 1.80914 A64 1.97063 0.00154 -0.00006 0.00399 0.00392 1.97455 A65 1.93785 0.00057 -0.00012 -0.00538 -0.00550 1.93235 A66 1.86604 0.00134 -0.00014 0.00019 0.00005 1.86609 A67 1.95134 -0.00013 -0.00018 -0.00090 -0.00108 1.95026 A68 1.92854 -0.00012 0.00029 -0.00101 -0.00072 1.92783 A69 2.02666 -0.00015 -0.00080 0.00349 0.00265 2.02931 A70 2.12014 0.00044 0.00002 0.00049 0.00051 2.12065 A71 1.89634 -0.00007 -0.00037 -0.00198 -0.00235 1.89399 A72 1.89193 0.00005 0.00007 0.00047 0.00054 1.89247 A73 1.90833 0.00397 -0.00135 0.00513 0.00225 1.91059 A74 2.19581 -0.00337 0.00157 -0.00601 -0.00454 2.19127 A75 1.34301 -0.00314 0.00108 -0.00840 -0.00869 1.33432 A76 2.17900 -0.00059 -0.00021 0.00100 0.00232 2.18132 A77 2.95624 -0.00064 -0.00171 0.03325 0.03132 2.98756 A78 0.86395 0.00009 0.00095 -0.00158 0.00102 0.86498 A79 2.03819 0.00003 -0.00008 -0.00080 -0.00088 2.03731 A80 1.92237 0.00014 0.00007 0.00104 0.00112 1.92349 A81 1.91661 -0.00013 0.00040 0.00044 0.00084 1.91745 A82 1.83454 0.00025 -0.00002 0.00142 0.00140 1.83595 A83 1.91546 -0.00002 -0.00023 -0.00139 -0.00162 1.91384 A84 1.93644 -0.00015 -0.00011 -0.00090 -0.00101 1.93543 A85 1.93711 -0.00007 -0.00010 -0.00046 -0.00056 1.93655 A86 1.88594 0.00024 -0.00012 -0.00152 -0.00174 1.88420 A87 1.89162 0.00039 0.00031 -0.00484 -0.00478 1.88685 A88 1.95646 -0.00102 0.00228 0.01467 0.01709 1.97355 A89 1.92156 -0.00013 -0.00007 0.00047 0.00047 1.92202 A90 1.85387 0.00008 0.00077 0.00494 0.00557 1.85945 A91 1.95319 0.00042 -0.00309 -0.01325 -0.01618 1.93702 A92 1.93793 0.00031 -0.00025 0.00226 0.00205 1.93998 A93 1.95876 -0.00022 0.00011 -0.00315 -0.00318 1.95558 A94 1.90584 -0.00037 -0.00156 -0.01749 -0.01902 1.88682 A95 1.83787 -0.00016 0.00039 0.00407 0.00448 1.84235 A96 1.92928 -0.00014 0.00069 0.00174 0.00232 1.93160 A97 1.89312 0.00059 0.00076 0.01384 0.01459 1.90771 A98 1.93448 0.00053 0.00061 0.00497 0.00552 1.94000 A99 1.89104 0.00000 -0.00031 -0.00039 -0.00060 1.89043 A100 1.93786 -0.00020 -0.00070 -0.00881 -0.00959 1.92827 A101 1.89639 -0.00034 0.00030 0.00101 0.00131 1.89770 A102 1.86977 -0.00041 0.00049 -0.00844 -0.00792 1.86185 A103 1.93421 0.00043 -0.00035 0.01200 0.01165 1.94586 A104 1.94914 -0.00081 0.00078 -0.00207 -0.00156 1.94758 A105 1.88596 0.00028 -0.00034 -0.00184 -0.00216 1.88380 A106 1.91657 0.00038 -0.00005 0.00235 0.00246 1.91904 A107 1.91418 0.00014 0.00003 0.00043 0.00061 1.91479 A108 1.94331 0.00027 0.00000 0.00262 0.00261 1.94592 A109 1.85125 -0.00022 -0.00049 -0.00160 -0.00213 1.84912 A110 1.87139 -0.00080 0.00032 0.00602 0.00640 1.87779 A111 1.89667 0.00048 -0.00009 -0.00107 -0.00100 1.89567 A112 1.93087 0.00040 -0.00009 0.00181 0.00162 1.93248 A113 1.91604 0.00052 -0.00036 -0.00774 -0.00855 1.90749 A114 1.91694 -0.00041 0.00043 0.00068 0.00128 1.91822 A115 1.93090 -0.00019 -0.00020 0.00034 0.00027 1.93116 A116 1.98430 -0.00088 0.00008 -0.00872 -0.00885 1.97545 A117 1.90771 0.00038 0.00018 0.00886 0.00903 1.91674 A118 1.84579 0.00007 -0.00062 -0.00899 -0.00961 1.83618 A119 1.86327 -0.00011 0.00048 0.00402 0.00450 1.86776 A120 2.12904 -0.00129 -0.00280 -0.01358 -0.01642 2.11262 A121 2.08302 0.00096 0.00302 0.01859 0.02157 2.10459 A122 2.06795 0.00034 0.00002 -0.00402 -0.00404 2.06391 A123 2.19709 -0.00115 -0.00149 -0.00031 -0.00180 2.19529 A124 1.92003 -0.00005 -0.00088 -0.00930 -0.01019 1.90984 A125 1.95016 -0.00029 0.00093 0.00901 0.00994 1.96010 A126 1.81569 0.00043 0.00029 0.00266 0.00293 1.81861 A127 1.91755 0.00005 -0.00029 -0.00128 -0.00156 1.91599 A128 1.93143 -0.00018 -0.00016 -0.00308 -0.00326 1.92818 A129 1.92713 0.00004 0.00014 0.00208 0.00218 1.92931 D1 -0.10480 -0.00022 0.00268 0.00039 0.00308 -0.10172 D2 -3.13779 -0.00015 0.00170 0.00837 0.01003 -3.12776 D3 2.78501 -0.00039 0.00215 -0.00254 -0.00037 2.78464 D4 -0.24798 -0.00033 0.00116 0.00543 0.00658 -0.24140 D5 0.00519 0.00034 -0.00121 0.02780 0.02660 0.03179 D6 -2.92026 0.00035 -0.00056 0.03240 0.03187 -2.88839 D7 0.87175 -0.00011 -0.00238 0.00980 0.00741 0.87916 D8 -2.21630 0.00010 -0.00243 0.02593 0.02350 -2.19280 D9 -2.48831 -0.00023 -0.00276 0.00774 0.00499 -2.48332 D10 0.70682 -0.00002 -0.00280 0.02388 0.02108 0.72790 D11 1.13420 0.00015 0.00424 0.01589 0.02014 1.15434 D12 -0.92621 -0.00007 0.00534 0.02053 0.02587 -0.90034 D13 -3.08530 0.00068 0.00653 0.02729 0.03379 -3.05151 D14 -1.01154 -0.00011 0.00390 0.01755 0.02150 -0.99005 D15 -3.07196 -0.00033 0.00500 0.02220 0.02723 -3.04473 D16 1.05214 0.00042 0.00618 0.02896 0.03515 1.08729 D17 -2.94363 0.00082 0.00353 0.00782 0.01140 -2.93223 D18 1.27914 0.00060 0.00463 0.01247 0.01713 1.29627 D19 -0.87994 0.00135 0.00582 0.01922 0.02505 -0.85489 D20 0.56190 -0.00001 -0.00178 -0.03518 -0.03697 0.52493 D21 -1.61629 -0.00022 -0.00198 -0.03798 -0.03992 -1.65621 D22 2.61524 -0.00135 -0.00195 -0.03879 -0.04069 2.57455 D23 -1.58898 0.00053 0.00400 -0.03474 -0.03083 -1.61981 D24 0.62830 0.00050 0.00291 -0.04020 -0.03728 0.59102 D25 2.65445 0.00070 0.00242 -0.04180 -0.03930 2.61516 D26 0.89959 -0.00008 -0.00285 0.00740 0.00454 0.90413 D27 2.95997 -0.00011 -0.00209 0.01131 0.00920 2.96917 D28 -1.30483 -0.00011 -0.00236 0.01481 0.01243 -1.29240 D29 2.97184 0.00011 -0.00457 0.00020 -0.00437 2.96747 D30 -1.25096 0.00008 -0.00381 0.00410 0.00029 -1.25067 D31 0.76743 0.00009 -0.00407 0.00760 0.00351 0.77094 D32 -1.19130 -0.00004 -0.00447 0.00049 -0.00399 -1.19529 D33 0.86908 -0.00006 -0.00372 0.00440 0.00067 0.86975 D34 2.88747 -0.00006 -0.00398 0.00790 0.00389 2.89136 D35 1.31048 0.00003 -0.00517 0.01919 0.01404 1.32453 D36 -2.88930 -0.00005 -0.00317 0.02851 0.02530 -2.86400 D37 -0.81622 0.00036 -0.00321 0.02883 0.02562 -0.79060 D38 -0.37035 -0.00001 -0.00045 -0.01578 -0.01624 -0.38659 D39 2.66340 -0.00007 0.00046 -0.02412 -0.02368 2.63972 D40 -2.40309 -0.00012 -0.00111 -0.02045 -0.02157 -2.42466 D41 0.63066 -0.00017 -0.00020 -0.02879 -0.02900 0.60165 D42 1.80606 -0.00033 -0.00143 -0.03066 -0.03212 1.77394 D43 -1.44338 -0.00039 -0.00052 -0.03900 -0.03955 -1.48293 D44 1.65149 0.00019 0.00849 0.08479 0.09328 1.74477 D45 -0.50523 0.00033 0.00848 0.09432 0.10283 -0.40240 D46 -2.60841 0.00022 0.00814 0.08658 0.09469 -2.51372 D47 2.77019 -0.00190 -0.00421 -0.01882 -0.02303 2.74716 D48 -1.50238 -0.00155 -0.00429 -0.01466 -0.01894 -1.52132 D49 0.67462 -0.00009 -0.00404 -0.01716 -0.02121 0.65342 D50 0.25742 0.00031 0.00589 0.05583 0.06172 0.31914 D51 -2.93849 0.00008 0.00594 0.03949 0.04544 -2.89304 D52 2.53380 0.00006 -0.01210 -0.06392 -0.07602 2.45778 D53 -1.69319 0.00010 -0.01205 -0.06361 -0.07566 -1.76885 D54 0.44607 -0.00010 -0.01247 -0.06592 -0.07840 0.36768 D55 2.95903 0.00086 -0.00082 0.01096 0.01014 2.96917 D56 0.87499 0.00013 -0.00078 0.00460 0.00382 0.87882 D57 -1.23782 -0.00052 -0.00094 0.00625 0.00532 -1.23251 D58 0.84969 0.00028 -0.00007 0.00710 0.00704 0.85673 D59 -1.23434 -0.00045 -0.00003 0.00074 0.00072 -1.23362 D60 2.93602 -0.00109 -0.00019 0.00240 0.00221 2.93824 D61 -1.21387 0.00258 -0.00217 0.01370 0.01153 -1.20234 D62 2.98528 0.00185 -0.00214 0.00734 0.00521 2.99048 D63 0.87246 0.00120 -0.00229 0.00899 0.00670 0.87916 D64 0.78909 0.00020 0.00207 0.00437 0.00645 0.79554 D65 -1.30761 -0.00034 0.00294 0.00530 0.00825 -1.29936 D66 2.90560 -0.00197 0.00372 0.00123 0.00496 2.91057 D67 -1.90836 -0.00046 0.00001 0.02612 0.02550 -1.88286 D68 1.24258 -0.00209 -0.00084 0.01213 0.01118 1.25376 D69 1.38888 -0.00011 0.00241 -0.01408 -0.01093 1.37795 D70 0.20952 0.00057 -0.00132 0.02512 0.02317 0.23269 D71 -2.92272 -0.00106 -0.00217 0.01113 0.00885 -2.91387 D72 -2.77642 0.00093 0.00109 -0.01508 -0.01326 -2.78968 D73 2.30100 0.00149 -0.00195 0.03003 0.02745 2.32845 D74 -0.83124 -0.00014 -0.00280 0.01604 0.01313 -0.81812 D75 -0.68494 0.00184 0.00045 -0.01017 -0.00898 -0.69392 D76 1.11133 -0.00051 0.00030 0.01193 0.01223 1.12356 D77 -0.94012 -0.00010 -0.00022 0.00956 0.00935 -0.93077 D78 -3.08282 0.00007 -0.00040 0.01309 0.01267 -3.07014 D79 -0.98930 -0.00029 -0.00016 0.01397 0.01381 -0.97549 D80 -3.04074 0.00012 -0.00067 0.01160 0.01094 -3.02981 D81 1.09974 0.00028 -0.00085 0.01512 0.01426 1.11400 D82 3.12495 -0.00039 0.00055 0.01447 0.01502 3.13997 D83 1.07350 0.00002 0.00004 0.01210 0.01214 1.08565 D84 -1.06919 0.00018 -0.00014 0.01562 0.01546 -1.05373 D85 0.31394 -0.00003 -0.00228 -0.01276 -0.01504 0.29890 D86 -1.78304 0.00009 -0.00271 -0.01541 -0.01812 -1.80116 D87 2.48522 0.00174 -0.00305 -0.01802 -0.02107 2.46414 D88 1.97183 0.00023 -0.00107 -0.00449 -0.00556 1.96626 D89 -2.26640 0.00043 -0.00076 -0.00107 -0.00183 -2.26824 D90 -0.21614 -0.00109 -0.00034 -0.00288 -0.00320 -0.21934 D91 0.49346 0.00033 0.00215 -0.00844 -0.00631 0.48716 D92 2.52698 0.00038 0.00155 -0.01202 -0.01048 2.51649 D93 -1.61721 0.00043 0.00147 -0.01419 -0.01273 -1.62994 D94 2.53408 -0.00012 0.00235 -0.00837 -0.00602 2.52806 D95 -1.71559 -0.00007 0.00175 -0.01195 -0.01020 -1.72579 D96 0.42341 -0.00002 0.00166 -0.01411 -0.01245 0.41097 D97 -1.64077 0.00007 0.00282 -0.00552 -0.00270 -1.64347 D98 0.39275 0.00012 0.00222 -0.00910 -0.00688 0.38587 D99 2.53174 0.00016 0.00214 -0.01126 -0.00913 2.52262 D100 1.11808 0.00020 -0.00091 -0.00509 -0.00600 1.11209 D101 -3.04289 -0.00035 -0.00076 -0.00056 -0.00132 -3.04421 D102 -0.97647 0.00014 -0.00054 0.00172 0.00119 -0.97528 D103 -1.44304 0.00211 -0.00267 -0.00351 -0.00618 -1.44922 D104 0.53084 -0.00032 -0.00255 0.00296 0.00041 0.53125 D105 2.65807 0.00029 -0.00269 0.00138 -0.00131 2.65677 D106 2.82434 0.00175 -0.00194 0.00145 -0.00049 2.82385 D107 -1.48496 -0.00068 -0.00182 0.00792 0.00610 -1.47886 D108 0.64227 -0.00007 -0.00196 0.00634 0.00439 0.64666 D109 0.72540 0.00171 -0.00215 0.00158 -0.00057 0.72483 D110 2.69928 -0.00072 -0.00203 0.00805 0.00602 2.70530 D111 -1.45667 -0.00011 -0.00217 0.00647 0.00430 -1.45237 D112 -1.23433 -0.00048 -0.00165 -0.00592 -0.00757 -1.24190 D113 2.89659 0.00037 -0.00176 -0.01047 -0.01223 2.88436 D114 0.84579 0.00007 -0.00191 -0.00986 -0.01177 0.83402 D115 2.33783 -0.00191 -0.00109 -0.04149 -0.04236 2.29547 D116 -1.87534 -0.00148 -0.00139 -0.04789 -0.04949 -1.92482 D117 0.24777 -0.00116 -0.00175 -0.04702 -0.04880 0.19897 D118 3.13136 -0.00166 0.00565 -0.02538 -0.01980 3.11156 D119 -0.01947 -0.00007 0.00651 -0.01160 -0.00562 -0.02510 D120 -0.97069 0.00103 -0.00373 0.09013 0.08700 -0.88369 D121 -1.03470 -0.00005 -0.00177 -0.02491 -0.02668 -1.06139 D122 1.07676 -0.00006 -0.00175 -0.02568 -0.02744 1.04932 D123 -3.12166 -0.00008 -0.00167 -0.02520 -0.02687 3.13466 D124 -2.89260 0.00009 0.00022 -0.05626 -0.05613 -2.94872 D125 1.33315 -0.00031 0.00034 -0.05424 -0.05393 1.27921 D126 -0.79364 -0.00014 0.00054 -0.05009 -0.04957 -0.84322 D127 1.30865 -0.00011 0.00020 -0.05325 -0.05305 1.25560 D128 -0.74880 -0.00051 0.00032 -0.05123 -0.05086 -0.79965 D129 -2.87559 -0.00034 0.00052 -0.04708 -0.04650 -2.92208 D130 -0.85568 -0.00023 0.00236 -0.04283 -0.04049 -0.89617 D131 -2.91312 -0.00063 0.00249 -0.04081 -0.03830 -2.95142 D132 1.24327 -0.00046 0.00268 -0.03666 -0.03394 1.20933 D133 1.28648 0.00027 0.00023 0.01617 0.01618 1.30265 D134 -0.77291 -0.00018 0.00024 0.02059 0.02082 -0.75209 D135 -2.83043 -0.00046 0.00127 0.02244 0.02366 -2.80677 D136 2.76158 -0.00005 0.00661 0.06553 0.07195 2.83353 D137 -0.46684 0.00015 0.00970 0.07899 0.08856 -0.37828 D138 -1.46549 -0.00026 0.00815 0.07469 0.08283 -1.38266 D139 1.58927 -0.00006 0.01123 0.08815 0.09944 1.68872 D140 0.63203 -0.00012 0.00678 0.07083 0.07771 0.70974 D141 -2.59639 0.00008 0.00987 0.08429 0.09432 -2.50207 D142 1.52866 -0.00003 0.00252 -0.02334 -0.02082 1.50785 D143 -0.55059 0.00008 0.00198 -0.02727 -0.02533 -0.57591 D144 -2.67851 -0.00033 0.00307 -0.03638 -0.03335 -2.71186 D145 -0.52308 0.00011 0.00214 -0.02791 -0.02575 -0.54883 D146 -2.60233 0.00021 0.00160 -0.03185 -0.03026 -2.63259 D147 1.55293 -0.00019 0.00269 -0.04095 -0.03828 1.51465 D148 -2.62284 -0.00025 0.00217 -0.03145 -0.02925 -2.65209 D149 1.58110 -0.00015 0.00163 -0.03538 -0.03376 1.54733 D150 -0.54683 -0.00055 0.00272 -0.04448 -0.04178 -0.58862 D151 -0.58572 -0.00014 -0.00121 0.02595 0.02481 -0.56091 D152 -2.69616 -0.00030 -0.00121 0.02237 0.02124 -2.67492 D153 1.52140 -0.00034 -0.00258 0.01140 0.00878 1.53018 D154 -1.70264 -0.00109 -0.02102 -0.33291 -0.35406 -2.05670 D155 0.43424 -0.00103 -0.02192 -0.34058 -0.36253 0.07171 D156 2.44097 -0.00096 -0.02066 -0.32689 -0.34739 2.09358 D157 0.95277 0.00000 -0.00158 -0.00574 -0.00752 0.94525 D158 3.05951 -0.00014 -0.00129 -0.00769 -0.00913 3.05038 D159 -1.21181 -0.00005 -0.00209 -0.00935 -0.01155 -1.22336 D160 3.02879 0.00011 -0.00141 -0.00263 -0.00412 3.02466 D161 -1.14765 -0.00003 -0.00112 -0.00457 -0.00573 -1.15339 D162 0.86421 0.00006 -0.00192 -0.00624 -0.00816 0.85605 D163 -1.16386 0.00020 -0.00139 0.00742 0.00595 -1.15791 D164 0.94288 0.00006 -0.00111 0.00548 0.00434 0.94722 D165 2.95474 0.00015 -0.00190 0.00381 0.00191 2.95666 D166 0.62103 0.00000 0.00403 0.13861 0.14263 0.76366 D167 2.73552 0.00027 0.00467 0.13412 0.13881 2.87433 D168 -1.48153 -0.00015 0.00513 0.13695 0.14207 -1.33946 D169 -2.34355 0.00040 0.00048 0.04226 0.04271 -2.30084 D170 -0.30188 0.00000 0.00060 0.04454 0.04503 -0.25684 D171 1.81656 -0.00029 0.00078 0.04050 0.04119 1.85775 D172 1.84944 0.00047 0.00039 0.04560 0.04600 1.89544 D173 -2.39208 0.00008 0.00051 0.04787 0.04833 -2.34375 D174 -0.27365 -0.00021 0.00069 0.04383 0.04449 -0.22916 D175 -0.19409 0.00050 0.00097 0.04572 0.04668 -0.14741 D176 1.84758 0.00010 0.00109 0.04799 0.04900 1.89658 D177 -2.31717 -0.00019 0.00127 0.04395 0.04516 -2.27201 D178 1.60044 -0.00018 -0.00358 -0.02421 -0.02789 1.57254 D179 -0.56753 0.00040 -0.00455 -0.02508 -0.02950 -0.59702 D180 -2.64894 0.00022 -0.00428 -0.02606 -0.03037 -2.67931 D181 0.05349 0.00038 0.00488 0.04209 0.04688 0.10037 D182 -3.00200 0.00015 0.00165 0.02766 0.02940 -2.97260 D183 -1.40877 -0.00005 -0.01302 -0.10545 -0.11845 -1.52722 D184 0.72600 -0.00022 -0.01337 -0.10746 -0.12087 0.60513 D185 2.80514 -0.00006 -0.01256 -0.09882 -0.11137 2.69377 Item Value Threshold Converged? Maximum Force 0.005978 0.000450 NO RMS Force 0.000758 0.000300 NO Maximum Displacement 0.776769 0.001800 NO RMS Displacement 0.115010 0.001200 NO Predicted change in Energy=-9.626403D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 01:05:51 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 -4.106492 0.268359 1.734968 2 6 0 -3.157726 -0.880198 -0.165926 3 6 0 -4.100409 -0.000131 -0.989618 4 6 0 -5.478106 0.071594 -0.304676 5 6 0 -5.289712 0.468729 1.133110 6 1 0 -4.238795 -0.461597 -1.976999 7 1 0 -6.054559 0.843383 -0.823942 8 1 0 -6.073350 1.012520 1.647501 9 1 0 -3.466721 -1.927294 -0.140681 10 8 0 -3.047333 -0.387004 1.176429 11 8 0 -1.826503 -0.745340 -0.614164 12 8 0 -3.584245 1.317864 -1.082870 13 1 0 -2.850320 1.319528 -1.727211 14 8 0 -6.185754 -1.158202 -0.478488 15 1 0 -6.096718 -1.682115 0.332349 16 6 0 -3.642477 0.986800 2.974257 17 8 0 -4.411873 1.062116 4.058605 18 8 0 -2.571558 1.566970 2.945742 19 6 0 -5.534306 0.186778 4.300717 20 1 0 -5.505904 -0.034751 5.367987 21 1 0 -6.464245 0.706849 4.060900 22 1 0 -5.456393 -0.734448 3.720707 23 6 0 -0.097547 -0.804689 -2.187998 24 6 0 0.989263 -1.183553 -0.055325 25 6 0 0.794020 -2.652145 -0.464428 26 6 0 -0.652154 -2.901916 -0.978102 27 6 0 -1.265720 -1.622357 -1.591294 28 1 0 0.509167 -1.452508 -2.825575 29 1 0 0.944972 -3.258971 0.442221 30 1 0 -0.554201 -3.638451 -1.787247 31 1 0 -2.010649 -1.881574 -2.352824 32 1 0 0.334359 -0.966244 0.796505 33 8 0 0.677345 -0.277469 -1.111005 34 8 0 2.306521 -0.972330 0.411017 35 8 0 1.679744 -3.020934 -1.499766 36 1 0 2.601192 -2.954705 -1.161110 37 8 0 -1.533738 -3.352088 0.035852 38 1 0 -1.294578 -4.263344 0.267917 39 6 0 -0.587682 0.384208 -3.012031 40 8 0 -0.384858 0.141940 -4.303590 41 8 0 -1.093469 1.400239 -2.561294 42 6 0 -0.830524 1.157839 -5.234784 43 1 0 -1.909420 1.303274 -5.146585 44 1 0 -0.315348 2.098729 -5.031802 45 1 0 -0.569604 0.775819 -6.220107 46 6 0 3.868711 0.814268 0.686057 47 6 0 5.961460 -0.291378 0.880791 48 6 0 5.751816 -0.544537 -0.634516 49 6 0 4.349479 -1.093914 -0.914391 50 6 0 3.231256 -0.163102 -0.310754 51 1 0 4.427146 1.566509 0.112716 52 1 0 6.494161 -1.284998 -0.967203 53 1 0 4.225599 -1.163803 -1.997338 54 1 0 2.725518 0.389360 -1.098999 55 1 0 6.305051 -1.196741 1.388191 56 8 0 4.761464 0.073012 1.527973 57 8 0 6.913545 0.759488 1.026848 58 1 0 7.696831 0.430644 1.491606 59 8 0 5.866034 0.666442 -1.359663 60 1 0 6.643992 1.117934 -0.982681 61 8 0 4.241466 -2.432042 -0.419163 62 1 0 3.926316 -2.371091 0.499854 63 6 0 2.835126 1.580602 1.521363 64 8 0 3.182841 2.193631 2.647016 65 8 0 1.686424 1.702670 1.128223 66 6 0 4.532033 2.325777 3.157575 67 1 0 4.777419 1.453092 3.764428 68 1 0 5.266160 2.439025 2.361098 69 1 0 4.497219 3.222927 3.776166 70 19 0 -0.921577 1.623567 0.666404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1325681 0.0557436 0.0475597 Leave Link 202 at Thu Oct 23 01:05:51 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5866.7252601736 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 23 01:05:51 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.83D-04 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= 649 650 650 650 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 01:05:53 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 Thu Oct 23 01:05:53 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_input0081-185347/Gau-62841.chk" B after Tr= -0.001054 -0.017135 0.016439 Rot= 0.999996 -0.002643 -0.000282 0.000131 Ang= -0.30 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= -2771.82652709517 Leave Link 401 at Thu Oct 23 01:06:05 2014, MaxMem= 1048576000 cpu: 92.7 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.94695600347 DIIS: error= 3.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.94695600347 IErMin= 1 ErrMin= 3.93D-03 ErrMax= 3.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-02 BMatP= 2.84D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.93D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.910 Goal= None Shift= 0.000 GapD= 0.910 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.38D-04 MaxDP=6.40D-02 OVMax= 3.84D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.38D-04 CP: 9.99D-01 E= -2771.99850723302 Delta-E= -0.051551229544 Rises=F Damp=F DIIS: error= 6.50D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99850723302 IErMin= 2 ErrMin= 6.50D-04 ErrMax= 6.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-04 BMatP= 2.84D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.50D-03 Coeff-Com: -0.348D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.346D-01 0.103D+01 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=9.80D-05 MaxDP=1.12D-02 DE=-5.16D-02 OVMax= 7.78D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.19D-05 CP: 9.99D-01 1.08D+00 E= -2771.99839692032 Delta-E= 0.000110312702 Rises=F Damp=F DIIS: error= 1.23D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99850723302 IErMin= 2 ErrMin= 6.50D-04 ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 7.88D-04 IDIUse=3 WtCom= 2.22D-01 WtEn= 7.78D-01 Coeff-Com: -0.465D-01 0.627D+00 0.419D+00 Coeff-En: 0.000D+00 0.534D+00 0.466D+00 Coeff: -0.103D-01 0.555D+00 0.456D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.21D-05 MaxDP=7.14D-03 DE= 1.10D-04 OVMax= 6.58D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.06D-05 CP: 9.99D-01 1.10D+00 4.20D-01 E= -2771.99939369368 Delta-E= -0.000996773364 Rises=F Damp=F DIIS: error= 2.31D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99939369368 IErMin= 4 ErrMin= 2.31D-04 ErrMax= 2.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 7.88D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03 Coeff-Com: -0.203D-01 0.207D+00 0.277D+00 0.536D+00 Coeff-En: 0.000D+00 0.000D+00 0.752D-01 0.925D+00 Coeff: -0.202D-01 0.207D+00 0.277D+00 0.537D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=1.46D-03 DE=-9.97D-04 OVMax= 2.74D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 9.99D-01 1.10D+00 5.37D-01 6.86D-01 E= -2771.99949586426 Delta-E= -0.000102170574 Rises=F Damp=F DIIS: error= 7.62D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99949586426 IErMin= 5 ErrMin= 7.62D-05 ErrMax= 7.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 1.45D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-02 0.610D-01 0.133D+00 0.356D+00 0.458D+00 Coeff: -0.764D-02 0.610D-01 0.133D+00 0.356D+00 0.458D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=5.66D-06 MaxDP=5.68D-04 DE=-1.02D-04 OVMax= 8.16D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.37D-06 CP: 9.99D-01 1.10D+00 5.41D-01 7.42D-01 5.95D-01 E= -2771.99950708806 Delta-E= -0.000011223807 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99950708806 IErMin= 6 ErrMin= 2.09D-05 ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-07 BMatP= 1.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-03-0.395D-02 0.204D-01 0.879D-01 0.228D+00 0.668D+00 Coeff: -0.423D-03-0.395D-02 0.204D-01 0.879D-01 0.228D+00 0.668D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=1.30D-04 DE=-1.12D-05 OVMax= 2.56D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 9.99D-01 1.10D+00 5.45D-01 7.58D-01 6.48D-01 CP: 7.33D-01 E= -2771.99950765460 Delta-E= -0.000000566541 Rises=F Damp=F DIIS: error= 9.43D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99950765460 IErMin= 7 ErrMin= 9.43D-06 ErrMax= 9.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 8.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-03-0.834D-02-0.146D-02 0.154D-01 0.884D-01 0.403D+00 Coeff-Com: 0.502D+00 Coeff: 0.499D-03-0.834D-02-0.146D-02 0.154D-01 0.884D-01 0.403D+00 Coeff: 0.502D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.90D-07 MaxDP=5.79D-05 DE=-5.67D-07 OVMax= 1.04D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.51D-07 CP: 9.99D-01 1.10D+00 5.46D-01 7.60D-01 6.60D-01 CP: 7.93D-01 5.91D-01 E= -2771.99950779115 Delta-E= -0.000000136550 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99950779115 IErMin= 8 ErrMin= 2.68D-06 ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 1.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-03-0.472D-02-0.252D-02 0.237D-02 0.346D-01 0.185D+00 Coeff-Com: 0.288D+00 0.496D+00 Coeff: 0.330D-03-0.472D-02-0.252D-02 0.237D-02 0.346D-01 0.185D+00 Coeff: 0.288D+00 0.496D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=2.00D-05 DE=-1.37D-07 OVMax= 3.40D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 9.99D-01 1.10D+00 5.46D-01 7.60D-01 6.62D-01 CP: 8.05D-01 6.12D-01 7.24D-01 E= -2771.99950780080 Delta-E= -0.000000009644 Rises=F Damp=F DIIS: error= 8.81D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99950780080 IErMin= 9 ErrMin= 8.81D-07 ErrMax= 8.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.991D-04-0.123D-02-0.125D-02-0.154D-02 0.380D-02 0.337D-01 Coeff-Com: 0.753D-01 0.299D+00 0.592D+00 Coeff: 0.991D-04-0.123D-02-0.125D-02-0.154D-02 0.380D-02 0.337D-01 Coeff: 0.753D-01 0.299D+00 0.592D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=8.00D-08 MaxDP=7.88D-06 DE=-9.64D-09 OVMax= 1.12D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.47D-08 CP: 9.99D-01 1.10D+00 5.46D-01 7.60D-01 6.63D-01 CP: 8.07D-01 6.30D-01 8.07D-01 7.25D-01 E= -2771.99950780208 Delta-E= -0.000000001288 Rises=F Damp=F DIIS: error= 3.00D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99950780208 IErMin=10 ErrMin= 3.00D-07 ErrMax= 3.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-10 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-04-0.977D-04-0.433D-03-0.130D-02-0.243D-02-0.437D-02 Coeff-Com: 0.720D-02 0.115D+00 0.361D+00 0.525D+00 Coeff: 0.154D-04-0.977D-04-0.433D-03-0.130D-02-0.243D-02-0.437D-02 Coeff: 0.720D-02 0.115D+00 0.361D+00 0.525D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.86D-08 MaxDP=3.40D-06 DE=-1.29D-09 OVMax= 4.15D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 9.99D-01 1.10D+00 5.46D-01 7.60D-01 6.63D-01 CP: 8.07D-01 6.31D-01 8.30D-01 7.83D-01 6.73D-01 E= -2771.99950780224 Delta-E= -0.000000000160 Rises=F Damp=F DIIS: error= 7.83D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.99950780224 IErMin=11 ErrMin= 7.83D-08 ErrMax= 7.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-11 BMatP= 3.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-05 0.119D-03-0.516D-04-0.467D-03-0.181D-02-0.687D-02 Coeff-Com: -0.646D-02 0.202D-01 0.113D+00 0.277D+00 0.604D+00 Coeff: -0.529D-05 0.119D-03-0.516D-04-0.467D-03-0.181D-02-0.687D-02 Coeff: -0.646D-02 0.202D-01 0.113D+00 0.277D+00 0.604D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.56D-09 MaxDP=8.96D-07 DE=-1.60D-10 OVMax= 1.33D-06 SCF Done: E(RB3LYP) = -2771.99950780 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0072 KE= 2.752196082746D+03 PE=-1.821519232301D+04 EE= 6.824271472290D+03 Leave Link 502 at Thu Oct 23 01:09:08 2014, MaxMem= 1048576000 cpu: 1457.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 01:09:08 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 Thu Oct 23 01:09:08 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 01:09:59 2014, MaxMem= 1048576000 cpu: 405.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 6.54781752D-01-7.58085298D-01 3.41957893D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223166 0.000949878 0.000136068 2 6 0.001698261 0.000944393 0.000019141 3 6 -0.001764804 -0.001542559 -0.000156415 4 6 -0.000261386 0.000074971 -0.000603007 5 6 0.000119295 -0.000498990 -0.000151587 6 1 0.000144285 0.000530844 -0.000220833 7 1 -0.000182169 0.000197670 0.000141053 8 1 -0.000247882 -0.000080219 0.000078333 9 1 -0.000528358 -0.000545467 -0.000006950 10 8 0.000391300 -0.000978103 -0.001400984 11 8 0.000905674 -0.001222702 0.000941323 12 8 0.001016465 0.000632350 -0.000618471 13 1 -0.000908774 0.000499034 0.000718685 14 8 0.000797993 -0.000306152 -0.000071852 15 1 -0.000204410 0.000326409 0.000003377 16 6 0.000292032 0.000766793 0.001117480 17 8 -0.000670425 -0.000624433 -0.000214202 18 8 0.000389396 -0.000150376 -0.000404088 19 6 0.001296149 0.000472269 0.000256702 20 1 -0.000190903 -0.000235376 0.000040386 21 1 -0.000166886 0.000440234 -0.000385169 22 1 -0.000076174 -0.000139196 0.000120729 23 6 -0.002502995 -0.002146281 0.000466446 24 6 -0.002101121 -0.000212602 -0.001345039 25 6 -0.000606312 0.000490751 0.000300532 26 6 0.000718224 -0.000366013 0.000456522 27 6 0.000071041 0.001643082 0.000109215 28 1 0.000313821 0.000176241 0.000269076 29 1 0.000194600 -0.000432033 -0.000115038 30 1 -0.000140626 -0.000189724 -0.000125015 31 1 0.000134582 -0.000187370 -0.000378146 32 1 -0.000316824 0.000129580 0.000394874 33 8 0.000126052 -0.000190020 0.000932596 34 8 0.000276320 0.000200113 0.000978336 35 8 0.000475605 -0.000261109 0.000064215 36 1 0.000287217 -0.000528090 -0.000160963 37 8 -0.000224997 0.000524567 -0.000217442 38 1 0.000006558 0.000210024 -0.000117233 39 6 0.004186933 -0.001644568 0.000373373 40 8 -0.002829933 0.002507421 0.000664667 41 8 -0.000409664 -0.001462513 -0.000401021 42 6 -0.000066907 0.000867697 -0.000835267 43 1 -0.000050914 -0.000185257 0.000026340 44 1 0.000061031 -0.000024855 0.000002611 45 1 -0.000086114 0.000011202 -0.000009485 46 6 -0.000063475 0.000909312 0.002409591 47 6 0.001764705 0.002609068 0.000510794 48 6 0.000032955 -0.000323382 0.001626051 49 6 -0.001161190 -0.000634299 0.000373383 50 6 0.001319733 0.000899587 -0.000232885 51 1 -0.000316130 -0.000194240 0.000475705 52 1 -0.000239063 0.000576960 -0.000464091 53 1 -0.000076958 0.000019499 -0.000219693 54 1 0.000106599 -0.000229344 0.000027022 55 1 0.000008352 -0.000060367 0.000103292 56 8 -0.002577239 -0.000513216 0.001121022 57 8 0.001076700 -0.002592964 -0.004085876 58 1 -0.000605410 0.000368478 0.001918787 59 8 0.003045526 -0.000202244 -0.001694695 60 1 -0.000378710 0.001158067 -0.000744522 61 8 -0.000047527 0.000183936 -0.000355529 62 1 -0.000351356 0.000694434 -0.000088384 63 6 0.001336366 -0.000584306 0.000956701 64 8 0.000559661 0.000025559 -0.000445887 65 8 -0.001680492 -0.000670051 -0.001427508 66 6 -0.001122354 -0.001134244 0.000771350 67 1 0.000216292 0.000427654 -0.000238979 68 1 -0.000090472 0.000098466 -0.000764273 69 1 0.000396084 0.000019082 0.000126931 70 19 -0.000740019 0.000707040 -0.000332179 ------------------------------------------------------------------- Cartesian Forces: Max 0.004186933 RMS 0.000937054 Leave Link 716 at Thu Oct 23 01:09:59 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005114520 RMS 0.000818206 Search for a local minimum. Step number 46 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .81821D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 46 DE= -1.10D-03 DEPred=-9.63D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 8.29D-01 DXNew= 4.7299D+00 2.4883D+00 Trust test= 1.14D+00 RLast= 8.29D-01 DXMaxT set to 2.81D+00 ITU= 1 1 0 1 0 1 1 1 1 1 1 1 0 0 1 1 1 1 0 1 ITU= 1 1 0 0 -1 1 0 1 0 0 -1 0 1 1 1 1 1 0 -1 0 ITU= -1 0 -1 1 1 0 Eigenvalues --- 0.00080 0.00164 0.00328 0.00457 0.00601 Eigenvalues --- 0.00610 0.00698 0.00791 0.00856 0.00917 Eigenvalues --- 0.00976 0.01194 0.01335 0.01438 0.01482 Eigenvalues --- 0.01528 0.01566 0.01579 0.01613 0.01641 Eigenvalues --- 0.01715 0.01794 0.01851 0.01946 0.02239 Eigenvalues --- 0.02362 0.02453 0.02483 0.02661 0.02960 Eigenvalues --- 0.03133 0.03337 0.03615 0.03799 0.04222 Eigenvalues --- 0.04268 0.04426 0.04530 0.04550 0.04644 Eigenvalues --- 0.04740 0.04909 0.04962 0.04999 0.05131 Eigenvalues --- 0.05214 0.05387 0.05466 0.05687 0.05766 Eigenvalues --- 0.05887 0.06021 0.06085 0.06353 0.06405 Eigenvalues --- 0.06509 0.06610 0.06672 0.06831 0.06968 Eigenvalues --- 0.07053 0.07153 0.07278 0.07452 0.07551 Eigenvalues --- 0.07649 0.07914 0.08414 0.08770 0.09227 Eigenvalues --- 0.09569 0.09855 0.10160 0.10222 0.10357 Eigenvalues --- 0.10405 0.10722 0.10800 0.10812 0.10934 Eigenvalues --- 0.11086 0.11949 0.12291 0.12801 0.14378 Eigenvalues --- 0.15115 0.15268 0.15399 0.15609 0.15741 Eigenvalues --- 0.15873 0.15940 0.15953 0.15991 0.16003 Eigenvalues --- 0.16006 0.16011 0.16021 0.16037 0.16052 Eigenvalues --- 0.16267 0.16316 0.16584 0.16831 0.17201 Eigenvalues --- 0.17495 0.18003 0.18207 0.18642 0.19265 Eigenvalues --- 0.19822 0.20414 0.20815 0.21375 0.21767 Eigenvalues --- 0.22397 0.22582 0.23772 0.23918 0.24332 Eigenvalues --- 0.24472 0.24677 0.24997 0.25214 0.25365 Eigenvalues --- 0.25831 0.26207 0.26529 0.26625 0.26989 Eigenvalues --- 0.27200 0.27639 0.28114 0.28191 0.29192 Eigenvalues --- 0.30082 0.30479 0.30825 0.31106 0.31270 Eigenvalues --- 0.31479 0.31524 0.31649 0.31745 0.31768 Eigenvalues --- 0.31823 0.31929 0.31940 0.31981 0.32100 Eigenvalues --- 0.32629 0.32804 0.33919 0.34002 0.34018 Eigenvalues --- 0.34075 0.34198 0.34215 0.34235 0.34334 Eigenvalues --- 0.34395 0.34407 0.34732 0.35518 0.38650 Eigenvalues --- 0.38985 0.40625 0.40840 0.41631 0.42123 Eigenvalues --- 0.42533 0.42601 0.43240 0.43591 0.43689 Eigenvalues --- 0.44063 0.44554 0.44689 0.44973 0.45160 Eigenvalues --- 0.45440 0.46376 0.47240 0.47842 0.49587 Eigenvalues --- 0.51305 0.52728 0.55245 0.56263 0.56638 Eigenvalues --- 0.57390 0.57616 0.57719 0.57949 0.58033 Eigenvalues --- 0.58680 0.63430 0.71948 0.90296 0.95442 Eigenvalues --- 0.98338 0.99380 2.25142 2.63137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 RFO step: Lambda=-4.84971834D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 8.21D-04 SmlDif= 1.00D-05 RMS Error= 0.3058818267D-02 NUsed= 3 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.14715 0.26584 -0.41299 Iteration 1 RMS(Cart)= 0.11478859 RMS(Int)= 0.05315818 Iteration 2 RMS(Cart)= 0.02094836 RMS(Int)= 0.03479300 Iteration 3 RMS(Cart)= 0.01714191 RMS(Int)= 0.01719952 Iteration 4 RMS(Cart)= 0.01670970 RMS(Int)= 0.00161961 Iteration 5 RMS(Cart)= 0.00161938 RMS(Int)= 0.00034049 Iteration 6 RMS(Cart)= 0.00000962 RMS(Int)= 0.00034044 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034044 ITry= 1 IFail=0 DXMaxC= 8.54D-01 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53702 0.00070 -0.00020 0.00101 0.00104 2.53806 R2 2.57952 -0.00017 -0.00193 0.00018 -0.00181 2.57771 R3 2.84547 0.00096 -0.00106 -0.00352 -0.00458 2.84089 R4 2.89174 0.00103 -0.00207 0.00334 0.00112 2.89285 R5 2.06364 0.00067 -0.00081 -0.00283 -0.00363 2.06000 R6 2.71052 -0.00147 0.00111 0.00552 0.00632 2.71684 R7 2.66663 -0.00169 0.00106 0.00254 0.00360 2.67022 R8 2.91063 -0.00038 0.00077 -0.00521 -0.00447 2.90616 R9 2.07614 -0.00004 0.00015 -0.00130 -0.00115 2.07499 R10 2.68064 0.00109 -0.00087 0.00291 0.00204 2.68268 R11 2.84116 0.00080 -0.00044 -0.00170 -0.00183 2.83933 R12 2.06802 0.00017 0.00007 0.00070 0.00077 2.06879 R13 2.70130 -0.00031 0.00123 0.00466 0.00589 2.70719 R14 2.04789 0.00018 0.00010 0.00105 0.00115 2.04904 R15 2.69802 -0.00155 0.00063 0.00262 0.00325 2.70127 R16 1.84558 -0.00116 0.00072 0.00269 0.00342 1.84900 R17 1.83203 -0.00020 -0.00020 -0.00109 -0.00129 1.83074 R18 2.51657 -0.00027 0.00042 0.00486 0.00528 2.52185 R19 2.30227 0.00028 0.00001 -0.00137 -0.00136 2.30091 R20 2.72847 -0.00099 0.00095 0.00642 0.00736 2.73584 R21 2.06053 0.00008 0.00015 0.00076 0.00091 2.06144 R22 2.06385 0.00044 -0.00053 -0.00046 -0.00100 2.06285 R23 2.06243 0.00005 -0.00008 -0.00152 -0.00160 2.06083 R24 2.92100 -0.00278 0.00267 0.00082 0.00352 2.92451 R25 2.06515 -0.00009 0.00046 0.00102 0.00148 2.06663 R26 2.69797 0.00009 -0.00122 -0.00297 -0.00417 2.69379 R27 2.88624 0.00087 -0.00023 0.00011 -0.00012 2.88612 R28 2.90443 0.00081 0.00037 0.00411 0.00446 2.90890 R29 2.07159 0.00052 -0.00043 0.00018 -0.00024 2.07135 R30 2.69426 -0.00050 0.00030 0.00113 0.00142 2.69568 R31 2.67064 0.00170 -0.00145 -0.00129 -0.00274 2.66790 R32 2.93831 -0.00006 -0.00012 -0.00326 -0.00340 2.93491 R33 2.08130 0.00017 -0.00015 0.00002 -0.00013 2.08117 R34 2.66742 0.00076 -0.00012 0.00164 0.00152 2.66894 R35 2.92129 -0.00007 -0.00148 -0.00522 -0.00669 2.91460 R36 2.07594 0.00021 -0.00007 0.00051 0.00044 2.07638 R37 2.67778 -0.00034 0.00013 0.00008 0.00021 2.67800 R38 2.07185 0.00022 -0.00001 0.00100 0.00100 2.07285 R39 2.69307 0.00135 -0.00203 0.00338 0.00135 2.69442 R40 1.85938 0.00018 -0.00027 -0.00104 -0.00130 1.85808 R41 1.83356 -0.00023 -0.00002 -0.00040 -0.00042 1.83314 R42 2.51266 -0.00089 0.00012 -0.00239 -0.00227 2.51039 R43 2.30771 -0.00119 0.00008 0.00058 0.00066 2.30837 R44 7.36227 -0.00002 0.01382 0.01424 0.02805 7.39032 R45 2.73703 0.00104 -0.00107 0.00014 -0.00093 2.73610 R46 2.06400 0.00003 0.00009 0.00031 0.00040 2.06440 R47 2.06308 0.00001 0.00007 0.00002 0.00010 2.06318 R48 2.05701 -0.00002 0.00004 -0.00003 0.00001 2.05702 R49 2.90012 -0.00037 -0.00174 -0.00355 -0.00516 2.89496 R50 2.07563 -0.00054 0.00059 0.00005 0.00064 2.07628 R51 2.70917 -0.00081 0.00208 0.00391 0.00605 2.71521 R52 2.89893 -0.00121 -0.00071 -0.00307 -0.00378 2.89515 R53 2.93011 0.00074 -0.00186 -0.00679 -0.00875 2.92136 R54 2.06594 0.00010 -0.00025 -0.00158 -0.00184 2.06410 R55 2.66687 0.00332 0.00087 0.01454 0.01543 2.68230 R56 2.69385 -0.00155 -0.00043 -0.00657 -0.00701 2.68684 R57 2.89486 0.00189 -0.00092 -0.00059 -0.00164 2.89322 R58 2.07873 -0.00041 0.00015 -0.00030 -0.00015 2.07858 R59 2.67605 0.00227 -0.00086 0.00304 0.00219 2.67824 R60 2.97667 -0.00012 0.00254 0.00671 0.00926 2.98593 R61 2.06405 0.00022 -0.00020 0.00038 0.00018 2.06424 R62 2.70403 -0.00094 -0.00024 -0.00693 -0.00716 2.69687 R63 2.05478 -0.00019 0.00061 0.00039 0.00100 2.05578 R64 1.82989 0.00031 -0.00117 -0.00667 -0.00784 1.82205 R65 1.84302 -0.00005 -0.00008 -0.00072 -0.00080 1.84222 R66 1.83958 0.00007 -0.00019 -0.00098 -0.00117 1.83840 R67 2.50971 -0.00074 0.00123 0.00023 0.00145 2.51117 R68 2.30591 0.00197 -0.00087 -0.00159 -0.00246 2.30345 R69 2.73746 -0.00065 -0.00079 -0.00880 -0.00959 2.72787 R70 2.06150 -0.00042 0.00098 0.00400 0.00498 2.06648 R71 2.05810 0.00051 -0.00065 -0.00264 -0.00329 2.05481 R72 2.06036 0.00007 0.00012 0.00080 0.00092 2.06128 A1 2.17983 -0.00065 0.00229 0.00556 0.00654 2.18637 A2 2.17651 0.00145 -0.00395 -0.01600 -0.01930 2.15721 A3 1.90364 -0.00079 0.00136 0.01171 0.01370 1.91734 A4 1.97098 -0.00068 -0.00070 0.00765 0.00736 1.97834 A5 1.93202 0.00008 0.00411 0.00562 0.00824 1.94025 A6 1.93394 0.00196 -0.00275 -0.01747 -0.01998 1.91395 A7 1.90693 0.00070 -0.00162 -0.00846 -0.00981 1.89712 A8 1.94541 0.00021 0.00013 0.00328 0.00320 1.94861 A9 1.76380 -0.00242 0.00114 0.00951 0.01150 1.77530 A10 1.91605 -0.00018 0.00234 0.00266 0.00416 1.92021 A11 1.89631 0.00004 -0.00412 -0.00122 -0.00508 1.89123 A12 1.92366 0.00050 0.00067 -0.00320 -0.00253 1.92113 A13 1.88237 0.00047 -0.00153 0.00372 0.00267 1.88504 A14 1.88750 -0.00078 0.00366 0.00998 0.01365 1.90115 A15 1.95737 -0.00007 -0.00084 -0.01155 -0.01259 1.94478 A16 1.90232 -0.00040 0.00142 -0.01203 -0.01158 1.89075 A17 1.86816 0.00012 0.00063 0.01116 0.01212 1.88028 A18 1.92694 -0.00010 -0.00385 -0.02013 -0.02376 1.90319 A19 1.91079 -0.00018 0.00085 0.00613 0.00726 1.91805 A20 1.98839 0.00045 -0.00031 0.00252 0.00196 1.99034 A21 1.86322 0.00011 0.00137 0.01384 0.01513 1.87835 A22 2.09408 0.00015 -0.00073 -0.01126 -0.01295 2.08113 A23 2.09371 0.00007 -0.00122 -0.00059 -0.00141 2.09231 A24 2.08962 -0.00022 0.00202 0.00991 0.01233 2.10196 A25 2.08094 0.00066 -0.00029 0.00480 0.00171 2.08265 A26 2.12849 0.00511 0.00039 -0.01682 -0.01643 2.11206 A27 1.89483 0.00089 -0.00086 -0.01035 -0.01121 1.88363 A28 1.89417 -0.00023 -0.00004 -0.00313 -0.00317 1.89100 A29 2.11660 0.00034 -0.00224 -0.00178 -0.00411 2.11249 A30 2.07012 -0.00071 0.00134 0.00388 0.00514 2.07525 A31 2.09437 0.00037 0.00078 -0.00337 -0.00268 2.09169 A32 2.15482 0.00020 -0.00218 -0.00717 -0.00934 2.14548 A33 1.84113 0.00054 0.00043 0.00346 0.00389 1.84502 A34 1.91391 -0.00069 -0.00091 -0.00975 -0.01067 1.90324 A35 1.94670 0.00023 0.00000 -0.00026 -0.00027 1.94643 A36 1.91119 0.00014 0.00031 0.00291 0.00322 1.91441 A37 1.92498 -0.00023 0.00065 0.00244 0.00308 1.92806 A38 1.92414 0.00002 -0.00043 0.00125 0.00080 1.92494 A39 1.90839 0.00084 -0.00209 0.00259 0.00053 1.90892 A40 1.89054 -0.00112 0.00158 -0.00611 -0.00458 1.88596 A41 1.95791 -0.00058 0.00102 -0.00788 -0.00689 1.95102 A42 1.93658 0.00017 -0.00055 0.00624 0.00569 1.94228 A43 1.90163 0.00021 -0.00123 0.01004 0.00881 1.91044 A44 1.86891 0.00046 0.00136 -0.00500 -0.00369 1.86522 A45 1.89690 -0.00066 0.00120 0.00703 0.00826 1.90516 A46 1.96315 0.00078 -0.00044 0.00140 0.00088 1.96403 A47 1.92735 0.00111 -0.00153 -0.01085 -0.01234 1.91501 A48 1.89513 -0.00018 0.00007 -0.01111 -0.01102 1.88411 A49 1.84502 -0.00044 0.00086 0.00152 0.00241 1.84743 A50 1.93185 -0.00072 -0.00001 0.01193 0.01196 1.94381 A51 1.93861 -0.00159 0.00244 0.00635 0.00871 1.94732 A52 1.86496 0.00012 -0.00107 -0.00157 -0.00264 1.86231 A53 1.94461 0.00134 -0.00202 -0.00465 -0.00666 1.93795 A54 1.88696 0.00031 0.00057 0.00106 0.00166 1.88862 A55 1.87479 0.00039 -0.00121 0.00018 -0.00098 1.87381 A56 1.95395 -0.00064 0.00146 -0.00106 0.00036 1.95431 A57 1.94683 -0.00006 -0.00065 -0.00069 -0.00140 1.94543 A58 1.84222 0.00051 -0.00127 0.00003 -0.00124 1.84098 A59 1.97500 -0.00013 0.00089 0.00242 0.00333 1.97833 A60 1.87359 -0.00012 -0.00056 -0.00029 -0.00084 1.87275 A61 1.87534 -0.00024 0.00159 -0.00171 -0.00011 1.87523 A62 1.94929 0.00004 -0.00012 0.00016 0.00003 1.94932 A63 1.80914 -0.00249 0.00091 -0.00393 -0.00303 1.80611 A64 1.97455 -0.00001 0.00047 0.00091 0.00137 1.97591 A65 1.93235 0.00142 -0.00103 -0.00272 -0.00374 1.92861 A66 1.86609 0.00143 -0.00025 0.00255 0.00231 1.86840 A67 1.95026 0.00002 -0.00050 0.00268 0.00217 1.95243 A68 1.92783 -0.00047 0.00043 0.00057 0.00100 1.92883 A69 2.02931 0.00018 -0.00110 0.00452 0.00331 2.03262 A70 2.12065 0.00111 0.00012 0.01240 0.01252 2.13317 A71 1.89399 0.00075 -0.00103 0.00356 0.00253 1.89652 A72 1.89247 -0.00016 0.00022 -0.00182 -0.00160 1.89087 A73 1.91059 0.00159 -0.00220 0.01787 0.01376 1.92434 A74 2.19127 -0.00079 0.00227 -0.00767 -0.00550 2.18576 A75 1.33432 -0.00033 0.00074 -0.01309 -0.01412 1.32020 A76 2.18132 -0.00080 -0.00005 -0.01027 -0.00849 2.17283 A77 2.98756 -0.00148 0.00142 0.02340 0.02393 3.01149 A78 0.86498 -0.00028 0.00193 0.00260 0.00645 0.87142 A79 2.03731 0.00035 -0.00028 0.00083 0.00055 2.03786 A80 1.92349 -0.00024 0.00030 -0.00050 -0.00020 1.92329 A81 1.91745 0.00000 0.00087 0.00210 0.00298 1.92043 A82 1.83595 0.00009 0.00017 0.00090 0.00107 1.83702 A83 1.91384 0.00016 -0.00066 -0.00096 -0.00163 1.91222 A84 1.93543 -0.00005 -0.00035 -0.00163 -0.00199 1.93344 A85 1.93655 0.00003 -0.00027 0.00021 -0.00007 1.93648 A86 1.88420 0.00029 -0.00049 -0.00072 -0.00143 1.88276 A87 1.88685 0.00000 -0.00013 0.00691 0.00674 1.89358 A88 1.97355 -0.00165 0.00678 0.00709 0.01385 1.98740 A89 1.92202 -0.00043 -0.00007 -0.00177 -0.00176 1.92026 A90 1.85945 0.00075 0.00226 0.01405 0.01608 1.87552 A91 1.93702 0.00103 -0.00815 -0.02517 -0.03315 1.90387 A92 1.93998 0.00065 -0.00017 -0.00475 -0.00498 1.93500 A93 1.95558 0.00013 -0.00027 0.00829 0.00799 1.96356 A94 1.88682 -0.00210 -0.00571 -0.03715 -0.04305 1.84378 A95 1.84235 -0.00134 0.00138 -0.01149 -0.01020 1.83215 A96 1.93160 0.00008 0.00162 0.00077 0.00169 1.93329 A97 1.90771 0.00271 0.00357 0.04673 0.05061 1.95832 A98 1.94000 -0.00109 0.00194 0.01243 0.01401 1.95401 A99 1.89043 0.00041 -0.00066 -0.00779 -0.00831 1.88212 A100 1.92827 0.00119 -0.00272 0.00390 0.00123 1.92950 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0.01672 0.02444 -0.23241 D171 1.85775 0.00004 0.00751 0.01893 0.02642 1.88416 D172 1.89544 -0.00004 0.00749 0.00952 0.01705 1.91250 D173 -2.34375 -0.00082 0.00807 0.01828 0.02633 -2.31742 D174 -0.22916 -0.00018 0.00783 0.02049 0.02831 -0.20084 D175 -0.14741 0.00035 0.00868 0.01849 0.02717 -0.12024 D176 1.89658 -0.00042 0.00926 0.02725 0.03645 1.93303 D177 -2.27201 0.00022 0.00902 0.02946 0.03843 -2.23359 D178 1.57254 0.00051 -0.01080 -0.02817 -0.03915 1.53339 D179 -0.59702 -0.00007 -0.01284 -0.04241 -0.05504 -0.65207 D180 -2.67931 0.00015 -0.01247 -0.03686 -0.04936 -2.72867 D181 0.10037 -0.00002 0.01602 0.05606 0.07182 0.17219 D182 -2.97260 -0.00019 0.00741 0.03554 0.04321 -2.92938 D183 -1.52722 0.00035 -0.04176 -0.14747 -0.18922 -1.71644 D184 0.60513 0.00006 -0.04277 -0.15393 -0.19681 0.40832 D185 2.69377 -0.00013 -0.03987 -0.14025 -0.18003 2.51375 Item Value Threshold Converged? Maximum Force 0.005115 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.854061 0.001800 NO RMS Displacement 0.134405 0.001200 NO Predicted change in Energy=-1.850123D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 01:09:59 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 -4.099653 0.190581 1.723070 2 6 0 -3.176439 -0.930653 -0.210633 3 6 0 -4.079886 0.027020 -0.991720 4 6 0 -5.460645 0.113795 -0.320129 5 6 0 -5.262395 0.489671 1.121031 6 1 0 -4.219262 -0.376672 -2.003298 7 1 0 -6.032587 0.893586 -0.833252 8 1 0 -5.994122 1.103662 1.634168 9 1 0 -3.493018 -1.971838 -0.274232 10 8 0 -3.098407 -0.556519 1.175328 11 8 0 -1.836424 -0.766856 -0.627958 12 8 0 -3.502046 1.323263 -1.025682 13 1 0 -2.762939 1.306768 -1.666624 14 8 0 -6.151575 -1.126720 -0.509937 15 1 0 -6.204921 -1.579915 0.344647 16 6 0 -3.601293 0.883396 2.960672 17 8 0 -4.380560 1.016343 4.035833 18 8 0 -2.504679 1.412030 2.938016 19 6 0 -5.500216 0.140283 4.309418 20 1 0 -5.436268 -0.097768 5.372074 21 1 0 -6.429539 0.676358 4.107914 22 1 0 -5.451407 -0.770126 3.711036 23 6 0 -0.098757 -0.777251 -2.193307 24 6 0 0.977032 -1.196678 -0.061214 25 6 0 0.783101 -2.659489 -0.499490 26 6 0 -0.651197 -2.908058 -1.040859 27 6 0 -1.265742 -1.619065 -1.623644 28 1 0 0.518081 -1.404849 -2.842633 29 1 0 0.924242 -3.280483 0.399024 30 1 0 -0.532353 -3.617794 -1.871195 31 1 0 -2.008547 -1.861357 -2.393536 32 1 0 0.324155 -0.987872 0.794128 33 8 0 0.656070 -0.268867 -1.096122 34 8 0 2.296154 -1.010208 0.406020 35 8 0 1.687448 -3.004743 -1.527917 36 1 0 2.602739 -2.953306 -1.172413 37 8 0 -1.545799 -3.398059 -0.057063 38 1 0 -1.311339 -4.319125 0.137044 39 6 0 -0.602678 0.429810 -2.981734 40 8 0 -0.453573 0.222487 -4.285400 41 8 0 -1.097000 1.434314 -2.493087 42 6 0 -0.953719 1.253135 -5.170829 43 1 0 -2.038408 1.339718 -5.074068 44 1 0 -0.487696 2.210853 -4.930843 45 1 0 -0.680194 0.927382 -6.172806 46 6 0 3.855658 0.785735 0.697706 47 6 0 5.944280 -0.326060 0.980205 48 6 0 5.780984 -0.642677 -0.524103 49 6 0 4.377392 -1.159320 -0.851289 50 6 0 3.244666 -0.208687 -0.294603 51 1 0 4.433770 1.522902 0.123635 52 1 0 6.512600 -1.421172 -0.785925 53 1 0 4.298519 -1.229470 -1.938523 54 1 0 2.762919 0.327244 -1.109566 55 1 0 6.262619 -1.213202 1.532207 56 8 0 4.723208 0.065871 1.588564 57 8 0 6.932140 0.693993 1.052205 58 1 0 7.293894 0.759467 1.943556 59 8 0 5.968682 0.527067 -1.301985 60 1 0 6.865547 0.839461 -1.082000 61 8 0 4.217504 -2.492777 -0.368588 62 1 0 3.907272 -2.427038 0.551116 63 6 0 2.818673 1.555618 1.521788 64 8 0 3.215869 2.259900 2.576336 65 8 0 1.637597 1.582751 1.221583 66 6 0 4.588612 2.541081 2.923154 67 1 0 4.909005 1.828111 3.687904 68 1 0 5.260519 2.486139 2.069997 69 1 0 4.569642 3.550407 3.336326 70 19 0 -0.906227 1.520997 0.761452 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1335141 0.0557552 0.0478082 Leave Link 202 at Thu Oct 23 01:09:59 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5878.4383670631 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 23 01:09:59 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.83D-04 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= 648 650 650 650 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 01:10:01 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 01:10:01 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_input0081-185347/Gau-62841.chk" B after Tr= 0.006872 -0.039460 0.015839 Rot= 0.999991 -0.004251 0.000223 0.000622 Ang= -0.49 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= -2771.82670766096 Leave Link 401 at Thu Oct 23 01:10:12 2014, MaxMem= 1048576000 cpu: 90.8 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.85426540754 DIIS: error= 1.29D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.85426540754 IErMin= 1 ErrMin= 1.29D-02 ErrMax= 1.29D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-02 BMatP= 8.24D-02 IDIUse=3 WtCom= 8.71D-01 WtEn= 1.29D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.60D-03 MaxDP=9.21D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.60D-03 CP: 9.96D-01 E= -2771.18254773567 Delta-E= 0.671717671870 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.37D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2771.85426540754 IErMin= 1 ErrMin= 1.29D-02 ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D+00 BMatP= 8.24D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.942D+00 0.584D-01 Coeff: 0.942D+00 0.584D-01 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=7.96D-04 MaxDP=8.49D-02 DE= 6.72D-01 OVMax= 8.92D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 7.43D-04 CP: 9.98D-01 1.76D-01 E= -2771.98484192163 Delta-E= -0.802294185964 Rises=F Damp=F DIIS: error= 5.19D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2771.98484192163 IErMin= 3 ErrMin= 5.19D-03 ErrMax= 5.19D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.92D-02 BMatP= 8.24D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.856D-01 0.860D-01 0.828D+00 Coeff: 0.856D-01 0.860D-01 0.828D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.88D-04 MaxDP=3.72D-02 DE=-8.02D-01 OVMax= 2.89D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.50D-04 CP: 9.97D-01 2.52D-01 9.00D-01 E= -2771.99245166448 Delta-E= -0.007609742845 Rises=F Damp=F DIIS: error= 4.97D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2771.99245166448 IErMin= 4 ErrMin= 4.97D-03 ErrMax= 4.97D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.81D-03 BMatP= 1.92D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-01 0.429D-01 0.497D+00 0.488D+00 Coeff: -0.288D-01 0.429D-01 0.497D+00 0.488D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.44D-04 MaxDP=1.92D-02 DE=-7.61D-03 OVMax= 1.83D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 6.96D-05 CP: 9.97D-01 2.59D-01 9.56D-01 5.28D-01 E= -2771.99938902182 Delta-E= -0.006937357341 Rises=F Damp=F DIIS: error= 5.44D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2771.99938902182 IErMin= 5 ErrMin= 5.44D-04 ErrMax= 5.44D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.25D-04 BMatP= 9.81D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.109D-01 0.172D+00 0.238D+00 0.596D+00 Coeff: -0.172D-01 0.109D-01 0.172D+00 0.238D+00 0.596D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.58D-05 MaxDP=3.31D-03 DE=-6.94D-03 OVMax= 4.78D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 9.97D-01 2.58D-01 9.60D-01 5.68D-01 6.46D-01 E= -2771.99966423103 Delta-E= -0.000275209215 Rises=F Damp=F DIIS: error= 1.88D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2771.99966423103 IErMin= 6 ErrMin= 1.88D-04 ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.01D-05 BMatP= 4.25D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-02 0.243D-02 0.579D-01 0.982D-01 0.355D+00 0.493D+00 Coeff: -0.697D-02 0.243D-02 0.579D-01 0.982D-01 0.355D+00 0.493D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=1.09D-03 DE=-2.75D-04 OVMax= 2.33D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 8.57D-06 CP: 9.97D-01 2.58D-01 9.62D-01 5.71D-01 7.00D-01 CP: 5.61D-01 E= -2771.99971575947 Delta-E= -0.000051528434 Rises=F Damp=F DIIS: error= 5.07D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2771.99971575947 IErMin= 7 ErrMin= 5.07D-05 ErrMax= 5.07D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.94D-06 BMatP= 7.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-02 0.195D-03 0.111D-01 0.263D-01 0.130D+00 0.292D+00 Coeff-Com: 0.542D+00 Coeff: -0.189D-02 0.195D-03 0.111D-01 0.263D-01 0.130D+00 0.292D+00 Coeff: 0.542D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.64D-06 MaxDP=4.42D-04 DE=-5.15D-05 OVMax= 7.59D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.01D-06 CP: 9.97D-01 2.58D-01 9.62D-01 5.74D-01 7.10D-01 CP: 6.21D-01 6.47D-01 E= -2771.99972144220 Delta-E= -0.000005682730 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2771.99972144220 IErMin= 8 ErrMin= 2.30D-05 ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-06 BMatP= 7.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-03-0.209D-03-0.273D-03 0.423D-02 0.365D-01 0.119D+00 Coeff-Com: 0.328D+00 0.513D+00 Coeff: -0.273D-03-0.209D-03-0.273D-03 0.423D-02 0.365D-01 0.119D+00 Coeff: 0.328D+00 0.513D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=1.38D-04 DE=-5.68D-06 OVMax= 1.65D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.63D-07 CP: 9.97D-01 2.58D-01 9.62D-01 5.74D-01 7.13D-01 CP: 6.33D-01 7.03D-01 6.07D-01 E= -2771.99972226077 Delta-E= -0.000000818567 Rises=F Damp=F DIIS: error= 4.52D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2771.99972226077 IErMin= 9 ErrMin= 4.52D-06 ErrMax= 4.52D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.69D-08 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-04-0.115D-03-0.108D-02-0.195D-03 0.670D-02 0.329D-01 Coeff-Com: 0.113D+00 0.245D+00 0.604D+00 Coeff: 0.201D-04-0.115D-03-0.108D-02-0.195D-03 0.670D-02 0.329D-01 Coeff: 0.113D+00 0.245D+00 0.604D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=3.43D-05 DE=-8.19D-07 OVMax= 2.79D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.66D-07 CP: 9.97D-01 2.58D-01 9.62D-01 5.74D-01 7.13D-01 CP: 6.36D-01 7.11D-01 6.36D-01 7.32D-01 E= -2771.99972229329 Delta-E= -0.000000032527 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2771.99972229329 IErMin=10 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.39D-09 BMatP= 4.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-04-0.266D-04-0.529D-03-0.723D-03-0.175D-02 0.262D-04 Coeff-Com: 0.122D-01 0.533D-01 0.308D+00 0.630D+00 Coeff: 0.426D-04-0.266D-04-0.529D-03-0.723D-03-0.175D-02 0.262D-04 Coeff: 0.122D-01 0.533D-01 0.308D+00 0.630D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=8.28D-06 DE=-3.25D-08 OVMax= 1.14D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.31D-08 CP: 9.97D-01 2.58D-01 9.62D-01 5.74D-01 7.13D-01 CP: 6.37D-01 7.13D-01 6.47D-01 7.88D-01 6.98D-01 E= -2771.99972229772 Delta-E= -0.000000004424 Rises=F Damp=F DIIS: error= 4.63D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2771.99972229772 IErMin=11 ErrMin= 4.63D-07 ErrMax= 4.63D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.71D-10 BMatP= 6.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-04-0.446D-05-0.199D-03-0.371D-03-0.144D-02-0.252D-02 Coeff-Com: -0.197D-02 0.986D-02 0.119D+00 0.336D+00 0.542D+00 Coeff: 0.190D-04-0.446D-05-0.199D-03-0.371D-03-0.144D-02-0.252D-02 Coeff: -0.197D-02 0.986D-02 0.119D+00 0.336D+00 0.542D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.91D-08 MaxDP=3.73D-06 DE=-4.42D-09 OVMax= 8.45D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.40D-08 CP: 9.97D-01 2.58D-01 9.62D-01 5.74D-01 7.13D-01 CP: 6.36D-01 7.14D-01 6.47D-01 8.00D-01 7.42D-01 CP: 6.37D-01 E= -2771.99972229846 Delta-E= -0.000000000739 Rises=F Damp=F DIIS: error= 2.72D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2771.99972229846 IErMin=12 ErrMin= 2.72D-07 ErrMax= 2.72D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-10 BMatP= 6.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-05 0.530D-06-0.650D-04-0.152D-03-0.714D-03-0.160D-02 Coeff-Com: -0.261D-02 0.482D-04 0.396D-01 0.140D+00 0.355D+00 0.470D+00 Coeff: 0.676D-05 0.530D-06-0.650D-04-0.152D-03-0.714D-03-0.160D-02 Coeff: -0.261D-02 0.482D-04 0.396D-01 0.140D+00 0.355D+00 0.470D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=1.84D-06 DE=-7.39D-10 OVMax= 3.81D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 9.97D-01 2.58D-01 9.62D-01 5.74D-01 7.13D-01 CP: 6.36D-01 7.14D-01 6.48D-01 8.02D-01 7.51D-01 CP: 7.04D-01 6.12D-01 E= -2771.99972229848 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 8.41D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2771.99972229848 IErMin=13 ErrMin= 8.41D-08 ErrMax= 8.41D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.20D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-05 0.796D-06-0.123D-04-0.421D-04-0.236D-03-0.618D-03 Coeff-Com: -0.128D-02-0.129D-02 0.781D-02 0.386D-01 0.138D+00 0.271D+00 Coeff-Com: 0.548D+00 Coeff: 0.168D-05 0.796D-06-0.123D-04-0.421D-04-0.236D-03-0.618D-03 Coeff: -0.128D-02-0.129D-02 0.781D-02 0.386D-01 0.138D+00 0.271D+00 Coeff: 0.548D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.82D-09 MaxDP=3.66D-07 DE=-2.55D-11 OVMax= 8.21D-07 SCF Done: E(RB3LYP) = -2771.99972230 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0072 KE= 2.752244519908D+03 PE=-1.823867313110D+04 EE= 6.835990521831D+03 Leave Link 502 at Thu Oct 23 01:13:53 2014, MaxMem= 1048576000 cpu: 1756.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 01:13:53 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 Thu Oct 23 01:13:53 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 Thu Oct 23 01:14:44 2014, MaxMem= 1048576000 cpu: 402.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.27391122D-01-4.66269220D-01 4.41405085D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000633136 -0.000243473 0.000975809 2 6 0.002215062 0.001867663 0.000901512 3 6 -0.001359935 -0.000516242 -0.001531303 4 6 -0.000125093 -0.000137078 -0.001001157 5 6 0.000740625 -0.000400514 0.000376283 6 1 -0.000232767 -0.000585403 -0.000296666 7 1 0.000015143 0.000367822 0.000400159 8 1 -0.000036744 -0.000208150 -0.000239740 9 1 -0.000433437 -0.000734281 -0.000491959 10 8 -0.000089577 0.001185108 -0.002319045 11 8 0.000292975 -0.004221988 0.001074741 12 8 -0.000913061 -0.000580353 -0.000063501 13 1 -0.001981236 0.002157023 0.002035952 14 8 0.001034182 0.000222184 -0.000190995 15 1 -0.000591190 0.000085987 0.000161213 16 6 -0.002271416 0.001345148 0.004419823 17 8 -0.000042097 -0.003043431 -0.001319394 18 8 0.001075270 0.000225099 0.000293760 19 6 0.001896958 0.002691106 -0.000320669 20 1 -0.000121580 -0.000201785 -0.000249390 21 1 -0.000650655 0.000060238 -0.000175097 22 1 0.000002625 -0.000577644 0.000000588 23 6 -0.002771613 -0.002203555 -0.000348011 24 6 -0.003040806 -0.001418442 -0.002191518 25 6 0.000323874 0.000812992 0.000856268 26 6 0.000548330 -0.000697171 0.000414615 27 6 -0.000361220 0.003340434 -0.000772108 28 1 0.000294218 0.000755581 0.000188742 29 1 0.000161852 -0.000516753 -0.000307066 30 1 -0.000241035 -0.000148309 0.000024607 31 1 0.000592609 -0.000168669 -0.000316207 32 1 0.000393575 -0.001019240 0.000807305 33 8 0.004038544 0.000195058 0.001391685 34 8 0.001444764 0.001782633 0.001666208 35 8 -0.000760105 -0.000155639 -0.000720652 36 1 0.000361394 -0.000968125 0.001031586 37 8 0.000131919 0.000567481 -0.000365019 38 1 -0.000035202 0.000058416 0.000116068 39 6 0.002013936 -0.000998813 -0.000444150 40 8 -0.001474119 0.000256838 0.000835002 41 8 0.001082135 -0.001101601 -0.000207103 42 6 0.000207475 0.001646042 -0.001106239 43 1 -0.000043712 -0.000372264 0.000230306 44 1 0.000115168 -0.000258581 0.000034830 45 1 -0.000073988 -0.000209719 0.000056186 46 6 0.001511847 -0.000190971 0.002156494 47 6 0.005715408 0.004800265 0.001060639 48 6 0.001763868 0.000493858 0.000235500 49 6 -0.001903698 0.000035540 0.000087482 50 6 -0.000640348 -0.001817496 -0.000834839 51 1 0.000463942 0.000021294 0.000271372 52 1 -0.001229113 0.000690754 -0.001094997 53 1 0.000131877 0.000858730 -0.000035455 54 1 -0.000188158 0.000159599 -0.000301064 55 1 -0.000269310 -0.000750480 0.001817820 56 8 -0.001289853 0.000644378 -0.000092070 57 8 -0.005600037 -0.003412517 -0.007491077 58 1 0.000150826 -0.002874388 0.006067172 59 8 0.004714995 -0.001914814 -0.002962445 60 1 -0.003810214 0.003404718 -0.000734735 61 8 0.000939299 -0.000607253 0.000552374 62 1 -0.000974247 -0.000065644 0.000212353 63 6 0.001425224 -0.000047404 0.001018887 64 8 -0.000324389 0.001684696 -0.000744742 65 8 0.000891575 -0.000410317 -0.001581539 66 6 -0.000707339 -0.002231580 0.004380664 67 1 -0.000093718 0.001077489 -0.000740911 68 1 -0.000011740 0.000978507 -0.001854417 69 1 0.000724078 0.000085848 -0.000168925 70 19 -0.002089682 0.001451561 -0.002539802 ------------------------------------------------------------------- Cartesian Forces: Max 0.007491077 RMS 0.001618899 Leave Link 716 at Thu Oct 23 01:14:44 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008374457 RMS 0.001774666 Search for a local minimum. Step number 47 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17747D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 46 47 DE= -2.14D-04 DEPred=-1.85D-03 R= 1.16D-01 Trust test= 1.16D-01 RLast= 1.65D+00 DXMaxT set to 2.81D+00 ITU= 0 1 1 0 1 0 1 1 1 1 1 1 1 0 0 1 1 1 1 0 ITU= 1 1 1 0 0 -1 1 0 1 0 0 -1 0 1 1 1 1 1 0 -1 ITU= 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.00198 0.00325 0.00462 0.00599 Eigenvalues --- 0.00648 0.00698 0.00847 0.00877 0.00910 Eigenvalues --- 0.00980 0.01179 0.01325 0.01437 0.01481 Eigenvalues --- 0.01529 0.01571 0.01579 0.01611 0.01642 Eigenvalues --- 0.01715 0.01825 0.01846 0.01951 0.02241 Eigenvalues --- 0.02359 0.02448 0.02481 0.02692 0.02950 Eigenvalues --- 0.03113 0.03337 0.03615 0.03819 0.04225 Eigenvalues --- 0.04264 0.04434 0.04519 0.04522 0.04624 Eigenvalues --- 0.04703 0.04901 0.04957 0.05002 0.05121 Eigenvalues --- 0.05190 0.05447 0.05521 0.05690 0.05764 Eigenvalues --- 0.05926 0.06031 0.06166 0.06388 0.06427 Eigenvalues --- 0.06543 0.06678 0.06724 0.06871 0.06981 Eigenvalues --- 0.07155 0.07168 0.07323 0.07373 0.07601 Eigenvalues --- 0.07676 0.07899 0.08514 0.08790 0.09249 Eigenvalues --- 0.09370 0.09867 0.10148 0.10246 0.10344 Eigenvalues --- 0.10398 0.10733 0.10791 0.10832 0.10920 Eigenvalues --- 0.11130 0.12069 0.12369 0.12843 0.14477 Eigenvalues --- 0.15028 0.15339 0.15426 0.15597 0.15737 Eigenvalues --- 0.15878 0.15945 0.15963 0.15992 0.16002 Eigenvalues --- 0.16008 0.16010 0.16021 0.16045 0.16250 Eigenvalues --- 0.16278 0.16394 0.16620 0.16915 0.17249 Eigenvalues --- 0.17673 0.18138 0.18218 0.18588 0.19418 Eigenvalues --- 0.20090 0.20455 0.21100 0.21341 0.21808 Eigenvalues --- 0.22417 0.22562 0.23931 0.23946 0.24395 Eigenvalues --- 0.24481 0.24770 0.24998 0.25255 0.25475 Eigenvalues --- 0.25933 0.26180 0.26504 0.26636 0.26974 Eigenvalues --- 0.27292 0.27655 0.27933 0.28767 0.29090 Eigenvalues --- 0.30140 0.30466 0.30811 0.31081 0.31275 Eigenvalues --- 0.31473 0.31520 0.31626 0.31738 0.31772 Eigenvalues --- 0.31826 0.31929 0.31938 0.31981 0.32124 Eigenvalues --- 0.32518 0.32656 0.33929 0.34002 0.34023 Eigenvalues --- 0.34085 0.34191 0.34216 0.34245 0.34331 Eigenvalues --- 0.34391 0.34405 0.34748 0.35553 0.38712 Eigenvalues --- 0.39002 0.40628 0.40920 0.41588 0.42123 Eigenvalues --- 0.42515 0.42613 0.43240 0.43468 0.43656 Eigenvalues --- 0.44063 0.44519 0.44678 0.44966 0.45191 Eigenvalues --- 0.45416 0.45899 0.47338 0.47981 0.49574 Eigenvalues --- 0.51339 0.52719 0.55218 0.56271 0.56645 Eigenvalues --- 0.57390 0.57636 0.57735 0.58008 0.58210 Eigenvalues --- 0.58640 0.63670 0.72451 0.92896 0.95369 Eigenvalues --- 0.98375 1.01983 2.25324 2.63742 RFO step: Lambda=-1.87042340D-03 EMin= 1.40700148D-03 Quartic linear search produced a step of -0.40583. Iteration 1 RMS(Cart)= 0.04913682 RMS(Int)= 0.00188125 Iteration 2 RMS(Cart)= 0.00265902 RMS(Int)= 0.00007559 Iteration 3 RMS(Cart)= 0.00000881 RMS(Int)= 0.00007530 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007530 ITry= 1 IFail=0 DXMaxC= 2.78D-01 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53806 -0.00019 -0.00042 0.00100 0.00057 2.53864 R2 2.57771 0.00131 0.00073 0.00089 0.00165 2.57936 R3 2.84089 0.00238 0.00186 0.00278 0.00463 2.84552 R4 2.89285 0.00314 -0.00045 0.00213 0.00168 2.89453 R5 2.06000 0.00085 0.00147 0.00076 0.00223 2.06224 R6 2.71684 0.00098 -0.00257 -0.00012 -0.00265 2.71419 R7 2.67022 0.00242 -0.00146 -0.00060 -0.00206 2.66816 R8 2.90616 -0.00090 0.00181 -0.00184 -0.00005 2.90611 R9 2.07499 0.00052 0.00047 0.00043 0.00090 2.07588 R10 2.68268 0.00022 -0.00083 0.00159 0.00076 2.68344 R11 2.83933 0.00067 0.00074 0.00275 0.00346 2.84279 R12 2.06879 0.00007 -0.00031 0.00057 0.00026 2.06904 R13 2.70719 -0.00048 -0.00239 0.00010 -0.00229 2.70489 R14 2.04904 -0.00020 -0.00047 0.00005 -0.00041 2.04863 R15 2.70127 0.00187 -0.00132 -0.00099 -0.00231 2.69896 R16 1.84900 -0.00287 -0.00139 -0.00243 -0.00382 1.84518 R17 1.83074 0.00013 0.00052 -0.00033 0.00019 1.83093 R18 2.52185 -0.00240 -0.00214 -0.00044 -0.00259 2.51926 R19 2.30091 0.00106 0.00055 -0.00024 0.00031 2.30122 R20 2.73584 -0.00221 -0.00299 -0.00110 -0.00409 2.73175 R21 2.06144 -0.00021 -0.00037 -0.00001 -0.00038 2.06107 R22 2.06285 0.00062 0.00040 0.00136 0.00177 2.06462 R23 2.06083 0.00048 0.00065 -0.00028 0.00037 2.06120 R24 2.92451 0.00162 -0.00143 -0.00534 -0.00677 2.91774 R25 2.06663 -0.00038 -0.00060 -0.00020 -0.00080 2.06583 R26 2.69379 0.00428 0.00169 0.00195 0.00364 2.69743 R27 2.88612 0.00204 0.00005 0.00108 0.00113 2.88725 R28 2.90890 -0.00057 -0.00181 0.00146 -0.00035 2.90855 R29 2.07135 0.00020 0.00010 0.00035 0.00045 2.07180 R30 2.69568 0.00067 -0.00058 -0.00054 -0.00111 2.69457 R31 2.66790 0.00326 0.00111 0.00191 0.00302 2.67092 R32 2.93491 -0.00078 0.00138 0.00012 0.00151 2.93642 R33 2.08117 0.00006 0.00005 0.00000 0.00005 2.08122 R34 2.66894 -0.00021 -0.00062 0.00046 -0.00016 2.66878 R35 2.91460 0.00089 0.00271 0.00156 0.00428 2.91887 R36 2.07638 0.00005 -0.00018 0.00035 0.00017 2.07655 R37 2.67800 -0.00045 -0.00009 -0.00054 -0.00063 2.67737 R38 2.07285 -0.00014 -0.00040 0.00119 0.00078 2.07363 R39 2.69442 0.00161 -0.00055 0.00296 0.00241 2.69683 R40 1.85808 0.00066 0.00053 0.00004 0.00057 1.85865 R41 1.83314 -0.00004 0.00017 -0.00023 -0.00006 1.83308 R42 2.51039 -0.00036 0.00092 -0.00246 -0.00154 2.50886 R43 2.30837 -0.00143 -0.00027 -0.00005 -0.00032 2.30806 R44 7.39032 -0.00186 -0.01138 -0.06403 -0.07541 7.31491 R45 2.73610 0.00098 0.00038 0.00237 0.00275 2.73885 R46 2.06440 0.00003 -0.00016 -0.00003 -0.00019 2.06421 R47 2.06318 -0.00017 -0.00004 -0.00019 -0.00023 2.06295 R48 2.05702 -0.00001 0.00000 -0.00011 -0.00012 2.05690 R49 2.89496 0.00306 0.00209 0.00190 0.00395 2.89891 R50 2.07628 0.00012 -0.00026 0.00031 0.00005 2.07633 R51 2.71521 -0.00106 -0.00245 -0.00302 -0.00546 2.70975 R52 2.89515 -0.00056 0.00153 -0.00014 0.00140 2.89655 R53 2.92136 0.00180 0.00355 0.00412 0.00769 2.92905 R54 2.06410 0.00145 0.00075 0.00202 0.00276 2.06687 R55 2.68230 0.00090 -0.00626 0.00674 0.00048 2.68278 R56 2.68684 -0.00837 0.00284 -0.01308 -0.01023 2.67661 R57 2.89322 0.00075 0.00066 0.00327 0.00397 2.89719 R58 2.07858 -0.00104 0.00006 -0.00249 -0.00243 2.07616 R59 2.67824 0.00337 -0.00089 0.00609 0.00520 2.68344 R60 2.98593 -0.00081 -0.00376 -0.00028 -0.00405 2.98187 R61 2.06424 -0.00003 -0.00007 0.00024 0.00017 2.06440 R62 2.69687 0.00090 0.00291 -0.00170 0.00121 2.69807 R63 2.05578 0.00039 -0.00041 0.00019 -0.00022 2.05556 R64 1.82205 0.00547 0.00318 0.00330 0.00648 1.82853 R65 1.84222 -0.00258 0.00033 -0.00328 -0.00296 1.83926 R66 1.83840 0.00051 0.00048 0.00028 0.00075 1.83916 R67 2.51117 0.00141 -0.00059 -0.00070 -0.00129 2.50988 R68 2.30345 -0.00048 0.00100 0.00027 0.00127 2.30472 R69 2.72787 0.00029 0.00389 -0.00300 0.00089 2.72876 R70 2.06648 -0.00125 -0.00202 -0.00060 -0.00262 2.06386 R71 2.05481 0.00140 0.00134 0.00164 0.00297 2.05779 R72 2.06128 0.00000 -0.00037 0.00017 -0.00021 2.06108 A1 2.18637 -0.00223 -0.00266 -0.00569 -0.00811 2.17826 A2 2.15721 0.00033 0.00783 0.00299 0.01070 2.16791 A3 1.91734 0.00215 -0.00556 0.00487 -0.00083 1.91651 A4 1.97834 -0.00056 -0.00299 -0.00394 -0.00695 1.97139 A5 1.94025 -0.00178 -0.00334 -0.00174 -0.00487 1.93539 A6 1.91395 0.00671 0.00811 0.01142 0.01947 1.93343 A7 1.89712 -0.00003 0.00398 0.00134 0.00525 1.90237 A8 1.94861 -0.00460 -0.00130 -0.00506 -0.00633 1.94229 A9 1.77530 0.00020 -0.00467 -0.00193 -0.00670 1.76860 A10 1.92021 0.00014 -0.00169 -0.00696 -0.00851 1.91171 A11 1.89123 -0.00032 0.00206 0.00501 0.00702 1.89824 A12 1.92113 0.00234 0.00103 0.00184 0.00277 1.92389 A13 1.88504 0.00015 -0.00108 0.00216 0.00104 1.88608 A14 1.90115 -0.00351 -0.00554 -0.00434 -0.00992 1.89123 A15 1.94478 0.00119 0.00511 0.00217 0.00730 1.95208 A16 1.89075 0.00082 0.00470 0.00069 0.00558 1.89632 A17 1.88028 -0.00016 -0.00492 0.00317 -0.00184 1.87844 A18 1.90319 -0.00042 0.00964 -0.00670 0.00293 1.90611 A19 1.91805 -0.00022 -0.00294 -0.00105 -0.00403 1.91401 A20 1.99034 -0.00028 -0.00079 0.00008 -0.00060 1.98974 A21 1.87835 0.00025 -0.00614 0.00396 -0.00218 1.87617 A22 2.08113 0.00082 0.00526 0.00157 0.00704 2.08817 A23 2.09231 -0.00021 0.00057 -0.00001 0.00047 2.09278 A24 2.10196 -0.00053 -0.00501 -0.00161 -0.00670 2.09525 A25 2.08265 0.00276 -0.00069 0.00205 0.00181 2.08446 A26 2.11206 -0.00817 0.00667 -0.00617 0.00050 2.11256 A27 1.88363 0.00388 0.00455 0.00856 0.01310 1.89673 A28 1.89100 0.00028 0.00129 -0.00041 0.00087 1.89188 A29 2.11249 -0.00158 0.00167 -0.00091 0.00078 2.11327 A30 2.07525 0.00109 -0.00208 0.00217 0.00012 2.07537 A31 2.09169 0.00053 0.00109 -0.00151 -0.00040 2.09129 A32 2.14548 0.00026 0.00379 0.00177 0.00556 2.15105 A33 1.84502 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0.81038 0.00012 -0.04084 0.00233 -0.03848 0.77190 D141 -2.37292 -0.00016 -0.05241 0.01531 -0.03713 -2.41004 D142 1.53378 -0.00058 -0.01052 -0.01713 -0.02762 1.50616 D143 -0.55171 0.00005 -0.00982 -0.00930 -0.01906 -0.57077 D144 -2.68183 -0.00134 -0.01219 -0.01127 -0.02347 -2.70530 D145 -0.51192 -0.00071 -0.01498 -0.00859 -0.02359 -0.53550 D146 -2.59741 -0.00008 -0.01428 -0.00077 -0.01503 -2.61244 D147 1.55566 -0.00147 -0.01665 -0.00274 -0.01943 1.53623 D148 -2.65406 -0.00082 0.00080 -0.02268 -0.02196 -2.67602 D149 1.54364 -0.00019 0.00150 -0.01486 -0.01341 1.53023 D150 -0.58648 -0.00158 -0.00087 -0.01683 -0.01781 -0.60429 D151 -0.57216 -0.00024 0.00456 0.00891 0.01349 -0.55866 D152 -2.67806 -0.00064 0.00127 0.01075 0.01198 -2.66607 D153 1.50420 0.00117 0.01054 0.01468 0.02508 1.52928 D154 -2.83219 0.00045 0.31472 -0.14494 0.16994 -2.66225 D155 -0.73572 0.00102 0.32768 -0.14709 0.18059 -0.55513 D156 1.30551 -0.00047 0.31982 -0.15422 0.16544 1.47095 D157 0.90229 0.00110 0.01744 0.00189 0.01930 0.92159 D158 3.00995 0.00071 0.01641 -0.00158 0.01482 3.02477 D159 -1.27318 0.00095 0.02022 0.00163 0.02183 -1.25135 D160 2.97924 0.00033 0.01843 -0.00230 0.01613 2.99537 D161 -1.19628 -0.00007 0.01741 -0.00578 0.01165 -1.18463 D162 0.80377 0.00018 0.02122 -0.00257 0.01867 0.82244 D163 -1.20764 -0.00101 0.02018 -0.01501 0.00514 -1.20250 D164 0.90002 -0.00141 0.01915 -0.01849 0.00066 0.90069 D165 2.90008 -0.00117 0.02296 -0.01528 0.00767 2.90775 D166 1.01784 -0.00060 -0.10315 -0.02541 -0.12864 0.88919 D167 -3.13977 -0.00175 -0.10920 -0.02327 -0.13242 3.01100 D168 -1.07498 -0.00257 -0.10734 -0.03398 -0.14129 -1.21627 D169 -2.28568 -0.00123 -0.00615 0.00133 -0.00484 -2.29052 D170 -0.23241 -0.00097 -0.00992 0.00281 -0.00713 -0.23954 D171 1.88416 -0.00051 -0.01072 0.00274 -0.00799 1.87618 D172 1.91250 -0.00035 -0.00692 0.00748 0.00055 1.91305 D173 -2.31742 -0.00009 -0.01069 0.00896 -0.00174 -2.31915 D174 -0.20084 0.00037 -0.01149 0.00890 -0.00260 -0.20344 D175 -0.12024 -0.00056 -0.01102 0.00283 -0.00820 -0.12844 D176 1.93303 -0.00030 -0.01479 0.00431 -0.01049 1.92254 D177 -2.23359 0.00016 -0.01559 0.00424 -0.01135 -2.24493 D178 1.53339 0.00108 0.01589 0.01549 0.03142 1.56481 D179 -0.65207 0.00011 0.02234 0.01472 0.03702 -0.61504 D180 -2.72867 0.00032 0.02003 0.01290 0.03293 -2.69573 D181 0.17219 -0.00013 -0.02915 0.02369 -0.00538 0.16682 D182 -2.92938 0.00024 -0.01754 0.01131 -0.00631 -2.93570 D183 -1.71644 0.00052 0.07679 -0.04151 0.03530 -1.68114 D184 0.40832 0.00116 0.07987 -0.04131 0.03858 0.44690 D185 2.51375 -0.00017 0.07306 -0.04283 0.03019 2.54394 Item Value Threshold Converged? Maximum Force 0.008374 0.000450 NO RMS Force 0.001775 0.000300 NO Maximum Displacement 0.278392 0.001800 NO RMS Displacement 0.049107 0.001200 NO Predicted change in Energy=-2.314289D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 01:14:44 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.099755 0.211972 1.746634 2 6 0 -3.160612 -0.892529 -0.190030 3 6 0 -4.085131 0.039532 -0.979142 4 6 0 -5.464159 0.091217 -0.300473 5 6 0 -5.275189 0.460461 1.145551 6 1 0 -4.218267 -0.368138 -1.990481 7 1 0 -6.052886 0.864706 -0.804360 8 1 0 -6.038301 1.029007 1.664837 9 1 0 -3.477144 -1.936285 -0.225961 10 8 0 -3.066930 -0.479334 1.182343 11 8 0 -1.822039 -0.747949 -0.615318 12 8 0 -3.550146 1.354645 -1.005743 13 1 0 -2.823816 1.383572 -1.657678 14 8 0 -6.134295 -1.157796 -0.499723 15 1 0 -6.161747 -1.628507 0.346694 16 6 0 -3.629486 0.897010 3.002405 17 8 0 -4.419786 0.991970 4.071825 18 8 0 -2.543555 1.448082 3.001034 19 6 0 -5.538500 0.108381 4.311500 20 1 0 -5.497709 -0.138032 5.373185 21 1 0 -6.467576 0.640178 4.093160 22 1 0 -5.470675 -0.798451 3.709193 23 6 0 -0.096272 -0.791059 -2.191834 24 6 0 0.977915 -1.194009 -0.056034 25 6 0 0.777005 -2.660145 -0.479154 26 6 0 -0.661268 -2.901355 -1.015572 27 6 0 -1.267822 -1.610872 -1.609324 28 1 0 0.516000 -1.430929 -2.832737 29 1 0 0.914008 -3.275777 0.423713 30 1 0 -0.553729 -3.622942 -1.837309 31 1 0 -2.015148 -1.853928 -2.375179 32 1 0 0.325511 -0.975643 0.797584 33 8 0 0.668875 -0.275999 -1.102436 34 8 0 2.297999 -0.997710 0.409281 35 8 0 1.677015 -3.025450 -1.504337 36 1 0 2.591871 -2.987358 -1.145220 37 8 0 -1.557055 -3.369158 -0.022569 38 1 0 -1.329750 -4.289013 0.185147 39 6 0 -0.579397 0.415231 -2.995467 40 8 0 -0.393705 0.207652 -4.293554 41 8 0 -1.099553 1.413325 -2.521129 42 6 0 -0.849522 1.247307 -5.194622 43 1 0 -1.933285 1.360489 -5.118236 44 1 0 -0.362757 2.193137 -4.949273 45 1 0 -0.565002 0.908274 -6.189037 46 6 0 3.864657 0.796841 0.670996 47 6 0 5.944316 -0.323006 0.946691 48 6 0 5.773798 -0.628884 -0.563215 49 6 0 4.368017 -1.158737 -0.869028 50 6 0 3.242119 -0.205085 -0.309748 51 1 0 4.446808 1.524898 0.089380 52 1 0 6.504085 -1.401581 -0.840096 53 1 0 4.277864 -1.237702 -1.954868 54 1 0 2.754113 0.325569 -1.124287 55 1 0 6.250536 -1.217111 1.497208 56 8 0 4.729281 0.078623 1.561371 57 8 0 6.936507 0.683335 1.041701 58 1 0 7.384977 0.612149 1.896152 59 8 0 5.943937 0.538566 -1.353505 60 1 0 6.783297 0.945089 -1.075091 61 8 0 4.221151 -2.486446 -0.364929 62 1 0 3.892165 -2.407908 0.547647 63 6 0 2.826883 1.587387 1.475671 64 8 0 3.204648 2.272598 2.548899 65 8 0 1.657438 1.641027 1.133686 66 6 0 4.571472 2.513646 2.947421 67 1 0 4.862573 1.768207 3.690634 68 1 0 5.260487 2.482158 2.104780 69 1 0 4.561138 3.507385 3.396807 70 19 0 -0.907410 1.607729 0.672515 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1329584 0.0555804 0.0477469 Leave Link 202 at Thu Oct 23 01:14:44 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5870.2394431864 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 23 01:14:44 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= 9.82D-04 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= 647 648 648 648 648 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 01:14:46 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 01:14:46 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_input0081-185347/Gau-62841.chk" B after Tr= -0.000262 0.016655 -0.010624 Rot= 0.999998 0.002098 -0.000518 -0.000099 Ang= 0.25 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -2771.82747588002 Leave Link 401 at Thu Oct 23 01:14:57 2014, MaxMem= 1048576000 cpu: 91.7 (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= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.98571756284 DIIS: error= 2.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.98571756284 IErMin= 1 ErrMin= 2.82D-03 ErrMax= 2.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-03 BMatP= 9.05D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.82D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.910 Goal= None Shift= 0.000 GapD= 0.910 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.53D-04 MaxDP=2.46D-02 OVMax= 2.21D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.53D-04 CP: 1.00D+00 E= -2772.00138912022 Delta-E= -0.015671557379 Rises=F Damp=F DIIS: error= 3.90D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00138912022 IErMin= 2 ErrMin= 3.90D-04 ErrMax= 3.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-04 BMatP= 9.05D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03 Coeff-Com: -0.269D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.268D-01 0.103D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.72D-05 MaxDP=9.03D-03 DE=-1.57D-02 OVMax= 1.36D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 6.56D-05 CP: 1.00D+00 1.06D+00 E= -2772.00088719038 Delta-E= 0.000501929837 Rises=F Damp=F DIIS: error= 8.62D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00138912022 IErMin= 2 ErrMin= 3.90D-04 ErrMax= 8.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 3.02D-04 IDIUse=3 WtCom= 2.54D-01 WtEn= 7.46D-01 Coeff-Com: -0.479D-01 0.708D+00 0.340D+00 Coeff-En: 0.000D+00 0.709D+00 0.291D+00 Coeff: -0.122D-01 0.709D+00 0.303D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.96D-05 MaxDP=6.52D-03 DE= 5.02D-04 OVMax= 9.99D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.55D-05 CP: 1.00D+00 1.08D+00 4.50D-01 E= -2772.00173881662 Delta-E= -0.000851626241 Rises=F Damp=F DIIS: error= 5.49D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00173881662 IErMin= 4 ErrMin= 5.49D-05 ErrMax= 5.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-06 BMatP= 3.02D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-01 0.212D+00 0.103D+00 0.705D+00 Coeff: -0.198D-01 0.212D+00 0.103D+00 0.705D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.67D-06 MaxDP=5.12D-04 DE=-8.52D-04 OVMax= 5.38D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.75D-06 CP: 1.00D+00 1.09D+00 4.38D-01 8.55D-01 E= -2772.00174386836 Delta-E= -0.000005051736 Rises=F Damp=F DIIS: error= 4.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00174386836 IErMin= 5 ErrMin= 4.56D-05 ErrMax= 4.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-06 BMatP= 7.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.678D-02 0.556D-01 0.267D-01 0.399D+00 0.526D+00 Coeff: -0.678D-02 0.556D-01 0.267D-01 0.399D+00 0.526D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=2.50D-04 DE=-5.05D-06 OVMax= 2.85D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.75D-06 CP: 1.00D+00 1.09D+00 4.42D-01 9.19D-01 7.05D-01 E= -2772.00174615096 Delta-E= -0.000002282599 Rises=F Damp=F DIIS: error= 8.49D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00174615096 IErMin= 6 ErrMin= 8.49D-06 ErrMax= 8.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 3.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-03-0.352D-02-0.165D-02 0.851D-01 0.241D+00 0.680D+00 Coeff: -0.400D-03-0.352D-02-0.165D-02 0.851D-01 0.241D+00 0.680D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=9.14D-07 MaxDP=5.15D-05 DE=-2.28D-06 OVMax= 1.04D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.19D-07 CP: 1.00D+00 1.09D+00 4.45D-01 9.34D-01 7.50D-01 CP: 7.07D-01 E= -2772.00174627736 Delta-E= -0.000000126402 Rises=F Damp=F DIIS: error= 4.03D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00174627736 IErMin= 7 ErrMin= 4.03D-06 ErrMax= 4.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-08 BMatP= 2.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-03-0.711D-02-0.331D-02 0.159D-01 0.999D-01 0.424D+00 Coeff-Com: 0.470D+00 Coeff: 0.345D-03-0.711D-02-0.331D-02 0.159D-01 0.999D-01 0.424D+00 Coeff: 0.470D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.82D-07 MaxDP=3.10D-05 DE=-1.26D-07 OVMax= 7.68D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 1.09D+00 4.45D-01 9.37D-01 7.61D-01 CP: 7.71D-01 5.40D-01 E= -2772.00174632149 Delta-E= -0.000000044132 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00174632149 IErMin= 8 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-09 BMatP= 5.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-03-0.416D-02-0.191D-02-0.662D-03 0.334D-01 0.184D+00 Coeff-Com: 0.290D+00 0.499D+00 Coeff: 0.270D-03-0.416D-02-0.191D-02-0.662D-03 0.334D-01 0.184D+00 Coeff: 0.290D+00 0.499D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=1.12D-05 DE=-4.41D-08 OVMax= 2.12D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.67D-08 CP: 1.00D+00 1.09D+00 4.45D-01 9.37D-01 7.64D-01 CP: 7.79D-01 6.04D-01 6.30D-01 E= -2772.00174632619 Delta-E= -0.000000004697 Rises=F Damp=F DIIS: error= 3.57D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00174632619 IErMin= 9 ErrMin= 3.57D-07 ErrMax= 3.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-10 BMatP= 5.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.952D-04-0.127D-02-0.569D-03-0.232D-02 0.490D-02 0.446D-01 Coeff-Com: 0.928D-01 0.262D+00 0.600D+00 Coeff: 0.952D-04-0.127D-02-0.569D-03-0.232D-02 0.490D-02 0.446D-01 Coeff: 0.928D-01 0.262D+00 0.600D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.51D-08 MaxDP=2.96D-06 DE=-4.70D-09 OVMax= 4.14D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.64D-08 CP: 1.00D+00 1.09D+00 4.45D-01 9.37D-01 7.65D-01 CP: 7.83D-01 6.08D-01 6.92D-01 7.78D-01 E= -2772.00174632667 Delta-E= -0.000000000480 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00174632667 IErMin=10 ErrMin= 1.52D-07 ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-11 BMatP= 4.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-04-0.169D-03-0.722D-04-0.122D-02-0.159D-02 0.138D-02 Coeff-Com: 0.150D-01 0.832D-01 0.339D+00 0.565D+00 Coeff: 0.182D-04-0.169D-03-0.722D-04-0.122D-02-0.159D-02 0.138D-02 Coeff: 0.150D-01 0.832D-01 0.339D+00 0.565D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=1.04D-06 DE=-4.80D-10 OVMax= 2.47D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.00D-08 CP: 1.00D+00 1.09D+00 4.45D-01 9.37D-01 7.65D-01 CP: 7.84D-01 6.10D-01 7.09D-01 8.28D-01 6.68D-01 E= -2772.00174632664 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 6.84D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2772.00174632667 IErMin=11 ErrMin= 6.84D-08 ErrMax= 6.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 6.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-05 0.774D-04 0.357D-04-0.446D-03-0.169D-02-0.554D-02 Coeff-Com: -0.360D-02 0.143D-01 0.126D+00 0.349D+00 0.522D+00 Coeff: -0.215D-05 0.774D-04 0.357D-04-0.446D-03-0.169D-02-0.554D-02 Coeff: -0.360D-02 0.143D-01 0.126D+00 0.349D+00 0.522D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.79D-09 MaxDP=5.76D-07 DE= 2.55D-11 OVMax= 1.33D-06 SCF Done: E(RB3LYP) = -2772.00174633 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0072 KE= 2.752178824639D+03 PE=-1.822226037338D+04 EE= 6.827840359229D+03 Leave Link 502 at Thu Oct 23 01:17:57 2014, MaxMem= 1048576000 cpu: 1431.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 01:17:58 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 01:17:58 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 01:18:48 2014, MaxMem= 1048576000 cpu: 402.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 4.64624256D-01-4.43648811D-01 3.65061513D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000669233 -0.000775041 -0.000254180 2 6 0.001520911 0.000664461 0.001005422 3 6 -0.000208660 -0.000591230 -0.000382829 4 6 -0.000455921 0.000118701 -0.000052413 5 6 0.000488066 -0.000219733 -0.000058146 6 1 0.000260818 0.000016401 0.000118925 7 1 0.000099709 0.000321074 0.000272414 8 1 -0.000086544 -0.000109895 -0.000171547 9 1 -0.000814750 -0.000255780 -0.000160507 10 8 0.000199071 0.001189807 -0.001011133 11 8 -0.000763577 -0.002022716 0.000174974 12 8 0.000482560 0.000923479 -0.000130943 13 1 -0.001124234 -0.000470938 -0.000106435 14 8 0.000695663 -0.000235952 -0.000150938 15 1 -0.000482310 0.000124153 0.000102692 16 6 0.000416626 0.001332233 0.001592240 17 8 -0.000739724 -0.002400983 -0.000287129 18 8 0.001193048 -0.000099886 -0.001811505 19 6 0.001144260 0.002291005 -0.000115276 20 1 -0.000164970 -0.000103085 -0.000062780 21 1 -0.000276009 -0.000314228 -0.000042055 22 1 0.000009736 -0.000401328 -0.000112328 23 6 -0.000754709 -0.000411535 -0.000370001 24 6 -0.001468758 -0.000343611 -0.001779246 25 6 0.000083142 0.000495614 0.000554912 26 6 0.000061814 -0.000258716 0.000306803 27 6 -0.000095210 0.001887346 -0.000637010 28 1 0.000084773 0.000264989 0.000042004 29 1 0.000002012 -0.000146059 -0.000085710 30 1 -0.000073405 0.000034708 0.000014281 31 1 0.000393795 -0.000060090 0.000209716 32 1 0.000152026 -0.000521984 0.000374056 33 8 0.001830061 -0.000317752 0.000957276 34 8 0.001490528 0.001249140 0.001520462 35 8 0.000018091 -0.000144260 -0.000213618 36 1 0.000310214 -0.000198693 0.000035316 37 8 -0.000017868 0.000167652 -0.000150126 38 1 -0.000022230 0.000009118 0.000120377 39 6 -0.000889998 -0.002263773 0.000246227 40 8 -0.000355179 0.001238480 -0.000126836 41 8 0.000985256 0.000360304 0.000600475 42 6 -0.000299301 0.000493878 -0.000328261 43 1 -0.000010068 -0.000087766 0.000059308 44 1 0.000092122 -0.000148413 0.000042839 45 1 0.000000461 -0.000116647 0.000052580 46 6 0.000233999 0.000228802 0.001662106 47 6 0.003697924 0.001954640 -0.000891463 48 6 0.001456395 0.000443503 0.001024212 49 6 -0.001291140 0.001014215 -0.000370249 50 6 -0.000107842 -0.000884608 -0.000670291 51 1 -0.000014135 -0.000043207 -0.000104759 52 1 -0.000138667 0.000209518 -0.000010712 53 1 -0.000271846 0.000117290 -0.000022866 54 1 -0.000074388 0.000005526 0.000035227 55 1 -0.000346359 -0.000683582 -0.000392467 56 8 -0.001969571 0.000074336 0.000067110 57 8 -0.001609716 -0.002280191 -0.003631517 58 1 -0.000140943 0.000305096 0.002044061 59 8 0.000484816 -0.000828766 -0.000058548 60 1 -0.000797603 0.000202595 0.000464921 61 8 0.000785831 -0.000460133 0.000284748 62 1 -0.000631328 0.000232520 0.000066189 63 6 0.001349582 -0.001880457 0.001024721 64 8 -0.001013708 0.001755020 -0.000167388 65 8 0.000324028 0.000409000 -0.000978033 66 6 0.000178663 -0.001377623 0.001574347 67 1 -0.000059347 0.000381937 -0.000550939 68 1 0.000158810 0.000653573 -0.000403051 69 1 0.000124306 0.000116514 -0.000047857 70 19 -0.002569863 0.000172032 0.000250147 ------------------------------------------------------------------- Cartesian Forces: Max 0.003697924 RMS 0.000867729 Leave Link 716 at Thu Oct 23 01:18:48 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010731655 RMS 0.001069405 Search for a local minimum. Step number 48 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10694D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 47 48 DE= -2.02D-03 DEPred=-2.31D-03 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 4.7299D+00 1.4959D+00 Trust test= 8.75D-01 RLast= 4.99D-01 DXMaxT set to 2.81D+00 ITU= 1 0 1 1 0 1 0 1 1 1 1 1 1 1 0 0 1 1 1 1 ITU= 0 1 1 1 0 0 -1 1 0 1 0 0 -1 0 1 1 1 1 1 0 ITU= -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.00233 0.00326 0.00461 0.00594 Eigenvalues --- 0.00608 0.00693 0.00825 0.00877 0.00918 Eigenvalues --- 0.00989 0.01176 0.01297 0.01431 0.01481 Eigenvalues --- 0.01530 0.01542 0.01579 0.01605 0.01637 Eigenvalues --- 0.01697 0.01801 0.01845 0.01944 0.02246 Eigenvalues --- 0.02361 0.02451 0.02481 0.02692 0.02925 Eigenvalues --- 0.03186 0.03340 0.03611 0.03824 0.04241 Eigenvalues --- 0.04281 0.04442 0.04532 0.04542 0.04647 Eigenvalues --- 0.04722 0.04905 0.04957 0.04997 0.05137 Eigenvalues --- 0.05190 0.05430 0.05514 0.05691 0.05756 Eigenvalues --- 0.05939 0.06034 0.06149 0.06371 0.06420 Eigenvalues --- 0.06548 0.06648 0.06669 0.06840 0.06934 Eigenvalues --- 0.07108 0.07175 0.07344 0.07393 0.07618 Eigenvalues --- 0.07680 0.07935 0.08607 0.08788 0.09270 Eigenvalues --- 0.09410 0.09852 0.10164 0.10231 0.10361 Eigenvalues --- 0.10419 0.10730 0.10753 0.10815 0.10921 Eigenvalues --- 0.10970 0.12038 0.12447 0.12829 0.14502 Eigenvalues --- 0.15033 0.15302 0.15401 0.15575 0.15724 Eigenvalues --- 0.15865 0.15881 0.15958 0.15972 0.16002 Eigenvalues --- 0.16007 0.16010 0.16018 0.16044 0.16252 Eigenvalues --- 0.16287 0.16399 0.16664 0.16880 0.17270 Eigenvalues --- 0.17665 0.18088 0.18175 0.18647 0.19396 Eigenvalues --- 0.20023 0.20492 0.21216 0.21404 0.21831 Eigenvalues --- 0.22485 0.22601 0.23790 0.24139 0.24344 Eigenvalues --- 0.24502 0.24650 0.24997 0.25207 0.25433 Eigenvalues --- 0.25971 0.26191 0.26507 0.26684 0.26987 Eigenvalues --- 0.27300 0.27640 0.27861 0.28970 0.29430 Eigenvalues --- 0.30095 0.30504 0.30828 0.31108 0.31346 Eigenvalues --- 0.31480 0.31521 0.31623 0.31738 0.31770 Eigenvalues --- 0.31837 0.31929 0.31964 0.31984 0.32105 Eigenvalues --- 0.32404 0.32664 0.33931 0.33997 0.34003 Eigenvalues --- 0.34092 0.34161 0.34215 0.34232 0.34333 Eigenvalues --- 0.34392 0.34405 0.34806 0.35513 0.38619 Eigenvalues --- 0.39013 0.40630 0.41031 0.41540 0.42128 Eigenvalues --- 0.42537 0.42605 0.43189 0.43282 0.43634 Eigenvalues --- 0.44075 0.44535 0.44678 0.44968 0.45199 Eigenvalues --- 0.45300 0.45837 0.46623 0.47833 0.49641 Eigenvalues --- 0.51276 0.52722 0.55201 0.56258 0.56644 Eigenvalues --- 0.57389 0.57498 0.57686 0.57827 0.58037 Eigenvalues --- 0.58477 0.64534 0.71926 0.93044 0.95392 Eigenvalues --- 0.98425 1.01620 2.38729 2.64168 RFO step: Lambda=-1.41696742D-03 EMin= 1.37003329D-03 Quartic linear search produced a step of 0.00674. Iteration 1 RMS(Cart)= 0.08500013 RMS(Int)= 0.00161555 Iteration 2 RMS(Cart)= 0.00288552 RMS(Int)= 0.00003946 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00003931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003931 ITry= 1 IFail=0 DXMaxC= 5.50D-01 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53864 0.00010 0.00000 -0.00056 -0.00056 2.53808 R2 2.57936 -0.00194 0.00001 0.00099 0.00100 2.58036 R3 2.84552 -0.00006 0.00003 0.00061 0.00064 2.84616 R4 2.89453 0.00035 0.00001 0.00316 0.00317 2.89771 R5 2.06224 0.00048 0.00002 0.00197 0.00198 2.06422 R6 2.71419 -0.00246 -0.00002 -0.00130 -0.00132 2.71287 R7 2.66816 -0.00207 -0.00001 -0.00324 -0.00325 2.66491 R8 2.90611 0.00021 0.00000 -0.00118 -0.00117 2.90494 R9 2.07588 -0.00015 0.00001 -0.00136 -0.00135 2.07453 R10 2.68344 0.00019 0.00001 0.00387 0.00388 2.68731 R11 2.84279 0.00046 0.00002 0.00149 0.00151 2.84430 R12 2.06904 0.00005 0.00000 -0.00015 -0.00015 2.06889 R13 2.70489 0.00000 -0.00002 -0.00100 -0.00102 2.70387 R14 2.04863 -0.00008 0.00000 -0.00082 -0.00082 2.04780 R15 2.69896 -0.00201 -0.00002 -0.00284 -0.00285 2.69611 R16 1.84518 -0.00078 -0.00003 -0.00114 -0.00116 1.84402 R17 1.83093 0.00004 0.00000 0.00068 0.00068 1.83161 R18 2.51926 -0.00055 -0.00002 0.00093 0.00091 2.52017 R19 2.30122 0.00102 0.00000 0.00011 0.00011 2.30134 R20 2.73175 -0.00151 -0.00003 -0.00383 -0.00385 2.72789 R21 2.06107 -0.00004 0.00000 -0.00026 -0.00026 2.06081 R22 2.06462 0.00009 0.00001 0.00071 0.00072 2.06534 R23 2.06120 0.00039 0.00000 0.00113 0.00114 2.06234 R24 2.91774 -0.00178 -0.00005 -0.00558 -0.00562 2.91212 R25 2.06583 -0.00013 -0.00001 -0.00035 -0.00036 2.06547 R26 2.69743 0.00191 0.00002 0.00440 0.00445 2.70188 R27 2.88725 0.00027 0.00001 0.00141 0.00142 2.88867 R28 2.90855 0.00023 0.00000 -0.00384 -0.00386 2.90469 R29 2.07180 0.00010 0.00000 0.00064 0.00065 2.07244 R30 2.69457 0.00029 -0.00001 -0.00133 -0.00133 2.69325 R31 2.67092 0.00231 0.00002 0.00374 0.00376 2.67468 R32 2.93642 0.00019 0.00001 0.00092 0.00091 2.93733 R33 2.08122 0.00001 0.00000 -0.00006 -0.00006 2.08117 R34 2.66878 0.00043 0.00000 0.00085 0.00085 2.66963 R35 2.91887 0.00009 0.00003 0.00283 0.00285 2.92172 R36 2.07655 -0.00004 0.00000 -0.00029 -0.00029 2.07627 R37 2.67737 -0.00005 0.00000 0.00078 0.00078 2.67814 R38 2.07363 -0.00040 0.00001 -0.00155 -0.00154 2.07209 R39 2.69683 0.00002 0.00002 0.00046 0.00047 2.69730 R40 1.85865 0.00029 0.00000 0.00005 0.00005 1.85870 R41 1.83308 0.00001 0.00000 0.00033 0.00033 1.83340 R42 2.50886 0.00000 -0.00001 -0.00130 -0.00131 2.50755 R43 2.30806 0.00011 0.00000 0.00056 0.00055 2.30861 R44 7.31491 0.00051 -0.00051 -0.02866 -0.02916 7.28574 R45 2.73885 0.00028 0.00002 0.00198 0.00200 2.74085 R46 2.06421 0.00000 0.00000 -0.00013 -0.00013 2.06408 R47 2.06295 -0.00008 0.00000 -0.00035 -0.00035 2.06260 R48 2.05690 -0.00001 0.00000 -0.00011 -0.00011 2.05679 R49 2.89891 0.00124 0.00003 0.00328 0.00330 2.90221 R50 2.07633 0.00002 0.00000 -0.00010 -0.00010 2.07623 R51 2.70975 -0.00060 -0.00004 -0.00553 -0.00555 2.70420 R52 2.89655 -0.00047 0.00001 0.00128 0.00129 2.89784 R53 2.92905 -0.00194 0.00005 -0.00462 -0.00456 2.92449 R54 2.06687 0.00027 0.00002 0.00170 0.00172 2.06858 R55 2.68278 0.00209 0.00000 0.00611 0.00615 2.68893 R56 2.67661 -0.00274 -0.00007 -0.01061 -0.01068 2.66593 R57 2.89719 0.00041 0.00003 0.00162 0.00162 2.89882 R58 2.07616 -0.00023 -0.00002 -0.00130 -0.00131 2.07484 R59 2.68344 -0.00078 0.00004 0.00003 0.00006 2.68350 R60 2.98187 -0.00054 -0.00003 -0.00783 -0.00789 2.97398 R61 2.06440 0.00004 0.00000 0.00043 0.00043 2.06483 R62 2.69807 0.00032 0.00001 0.00058 0.00059 2.69866 R63 2.05556 0.00001 0.00000 -0.00062 -0.00063 2.05494 R64 1.82853 0.00172 0.00004 0.00568 0.00573 1.83425 R65 1.83926 -0.00047 -0.00002 -0.00149 -0.00151 1.83774 R66 1.83916 0.00029 0.00001 0.00087 0.00087 1.84003 R67 2.50988 0.00094 -0.00001 0.00143 0.00142 2.51130 R68 2.30472 -0.00002 0.00001 0.00105 0.00106 2.30577 R69 2.72876 0.00051 0.00001 0.00017 0.00018 2.72894 R70 2.06386 -0.00065 -0.00002 -0.00187 -0.00188 2.06198 R71 2.05779 0.00039 0.00002 0.00175 0.00177 2.05956 R72 2.06108 0.00008 0.00000 0.00010 0.00010 2.06118 A1 2.17826 0.00035 -0.00005 -0.00392 -0.00401 2.17425 A2 2.16791 0.00267 0.00007 0.00931 0.00935 2.17726 A3 1.91651 -0.00312 -0.00001 -0.00814 -0.00816 1.90835 A4 1.97139 -0.00140 -0.00005 -0.00286 -0.00291 1.96848 A5 1.93539 0.00009 -0.00003 -0.00355 -0.00360 1.93178 A6 1.93343 0.00215 0.00013 -0.00096 -0.00082 1.93261 A7 1.90237 0.00146 0.00004 0.00222 0.00226 1.90463 A8 1.94229 0.00113 -0.00004 0.00697 0.00693 1.94921 A9 1.76860 -0.00360 -0.00005 -0.00163 -0.00168 1.76692 A10 1.91171 -0.00029 -0.00006 -0.00020 -0.00029 1.91141 A11 1.89824 -0.00024 0.00005 0.00167 0.00172 1.89996 A12 1.92389 0.00095 0.00002 0.00126 0.00128 1.92518 A13 1.88608 0.00076 0.00001 0.00605 0.00606 1.89213 A14 1.89123 -0.00088 -0.00007 -0.00589 -0.00594 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0.00011 0.00683 0.00694 3.10306 D124 -2.96074 -0.00039 -0.00005 0.01809 0.01801 -2.94273 D125 1.26760 -0.00010 -0.00006 0.01608 0.01602 1.28362 D126 -0.85285 0.00013 -0.00006 0.01267 0.01260 -0.84025 D127 1.24451 -0.00005 -0.00004 0.01788 0.01785 1.26236 D128 -0.81033 0.00024 -0.00005 0.01587 0.01586 -0.79447 D129 -2.93079 0.00047 -0.00004 0.01246 0.01244 -2.91835 D130 -0.89045 -0.00057 -0.00012 0.00572 0.00561 -0.88484 D131 -2.94529 -0.00028 -0.00013 0.00371 0.00361 -2.94168 D132 1.21744 -0.00005 -0.00012 0.00030 0.00020 1.21763 D133 1.29685 -0.00032 0.00002 -0.00664 -0.00666 1.29019 D134 -0.75978 -0.00009 0.00001 -0.00627 -0.00623 -0.76601 D135 -2.81429 -0.00029 0.00000 -0.01418 -0.01416 -2.82846 D136 2.89149 0.00005 -0.00025 -0.03813 -0.03845 2.85303 D137 -0.29046 -0.00051 -0.00024 -0.04762 -0.04792 -0.33839 D138 -1.31266 -0.00002 -0.00028 -0.04990 -0.05018 -1.36284 D139 1.78858 -0.00057 -0.00027 -0.05940 -0.05965 1.72893 D140 0.77190 0.00015 -0.00026 -0.04165 -0.04186 0.73005 D141 -2.41004 -0.00040 -0.00025 -0.05115 -0.05133 -2.46137 D142 1.50616 -0.00005 -0.00019 -0.01689 -0.01706 1.48910 D143 -0.57077 -0.00019 -0.00013 -0.01938 -0.01950 -0.59027 D144 -2.70530 -0.00025 -0.00016 -0.02822 -0.02839 -2.73368 D145 -0.53550 0.00027 -0.00016 -0.01285 -0.01299 -0.54850 D146 -2.61244 0.00012 -0.00010 -0.01533 -0.01543 -2.62787 D147 1.53623 0.00007 -0.00013 -0.02418 -0.02432 1.51191 D148 -2.67602 0.00002 -0.00015 -0.01014 -0.01027 -2.68629 D149 1.53023 -0.00013 -0.00009 -0.01262 -0.01270 1.51753 D150 -0.60429 -0.00019 -0.00012 -0.02147 -0.02159 -0.62589 D151 -0.55866 -0.00022 0.00009 0.00323 0.00337 -0.55529 D152 -2.66607 0.00009 0.00008 0.00677 0.00689 -2.65918 D153 1.52928 -0.00100 0.00017 0.00141 0.00161 1.53089 D154 -2.66225 -0.00049 0.00115 0.00643 0.00755 -2.65470 D155 -0.55513 -0.00101 0.00122 0.00791 0.00913 -0.54600 D156 1.47095 -0.00041 0.00112 0.00795 0.00908 1.48003 D157 0.92159 -0.00001 0.00013 0.02484 0.02495 0.94653 D158 3.02477 0.00000 0.00010 0.01977 0.01984 3.04462 D159 -1.25135 0.00008 0.00015 0.02848 0.02862 -1.22273 D160 2.99537 -0.00004 0.00011 0.02683 0.02692 3.02229 D161 -1.18463 -0.00003 0.00008 0.02175 0.02182 -1.16281 D162 0.82244 0.00006 0.00013 0.03047 0.03059 0.85303 D163 -1.20250 0.00008 0.00003 0.03028 0.03029 -1.17222 D164 0.90069 0.00009 0.00000 0.02520 0.02518 0.92587 D165 2.90775 0.00018 0.00005 0.03392 0.03396 2.94171 D166 0.88919 -0.00041 -0.00087 -0.05012 -0.05095 0.83824 D167 3.01100 -0.00063 -0.00089 -0.06093 -0.06185 2.94915 D168 -1.21627 -0.00040 -0.00095 -0.05821 -0.05917 -1.27544 D169 -2.29052 -0.00020 -0.00003 -0.02238 -0.02240 -2.31292 D170 -0.23954 -0.00008 -0.00005 -0.02644 -0.02648 -0.26602 D171 1.87618 0.00026 -0.00005 -0.02264 -0.02270 1.85348 D172 1.91305 -0.00029 0.00000 -0.01897 -0.01896 1.89409 D173 -2.31915 -0.00016 -0.00001 -0.02303 -0.02305 -2.34220 D174 -0.20344 0.00017 -0.00002 -0.01923 -0.01926 -0.22270 D175 -0.12844 -0.00028 -0.00006 -0.02783 -0.02788 -0.15633 D176 1.92254 -0.00016 -0.00007 -0.03189 -0.03197 1.89057 D177 -2.24493 0.00018 -0.00008 -0.02809 -0.02818 -2.27311 D178 1.56481 0.00056 0.00021 0.02670 0.02685 1.59166 D179 -0.61504 0.00006 0.00025 0.03502 0.03534 -0.57971 D180 -2.69573 0.00037 0.00022 0.03178 0.03199 -2.66375 D181 0.16682 -0.00024 -0.00004 -0.02378 -0.02385 0.14297 D182 -2.93570 0.00033 -0.00004 -0.01423 -0.01424 -2.94994 D183 -1.68114 0.00040 0.00024 0.08289 0.08313 -1.59801 D184 0.44690 0.00077 0.00026 0.08757 0.08782 0.53472 D185 2.54394 0.00019 0.00020 0.07986 0.08006 2.62400 Item Value Threshold Converged? Maximum Force 0.010732 0.000450 NO RMS Force 0.001069 0.000300 NO Maximum Displacement 0.549966 0.001800 NO RMS Displacement 0.085389 0.001200 NO Predicted change in Energy=-7.880310D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 01:18:49 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 -4.093677 0.234012 1.719845 2 6 0 -3.162711 -0.931669 -0.189429 3 6 0 -4.106666 -0.032606 -0.996864 4 6 0 -5.478889 0.022788 -0.306208 5 6 0 -5.277432 0.449528 1.123042 6 1 0 -4.239195 -0.464910 -1.997217 7 1 0 -6.081634 0.772385 -0.829099 8 1 0 -6.038933 1.037469 1.621782 9 1 0 -3.470360 -1.979782 -0.193404 10 8 0 -3.065449 -0.475127 1.168151 11 8 0 -1.830995 -0.777916 -0.627137 12 8 0 -3.592470 1.291711 -1.060550 13 1 0 -2.861361 1.303309 -1.706734 14 8 0 -6.136454 -1.239464 -0.453164 15 1 0 -6.145245 -1.684549 0.407802 16 6 0 -3.592649 0.981194 2.927779 17 8 0 -4.351132 1.121105 4.015743 18 8 0 -2.508240 1.531824 2.865029 19 6 0 -5.488900 0.281989 4.307582 20 1 0 -5.455906 0.103475 5.382898 21 1 0 -6.408763 0.814767 4.053629 22 1 0 -5.439022 -0.664868 3.767207 23 6 0 -0.095385 -0.809099 -2.187651 24 6 0 0.985472 -1.210690 -0.052997 25 6 0 0.799392 -2.675127 -0.481328 26 6 0 -0.643540 -2.921752 -1.003991 27 6 0 -1.258251 -1.639033 -1.609975 28 1 0 0.520619 -1.438544 -2.834944 29 1 0 0.950978 -3.295436 0.415954 30 1 0 -0.543988 -3.652655 -1.818266 31 1 0 -1.995664 -1.897545 -2.379204 32 1 0 0.329829 -1.007453 0.802313 33 8 0 0.675450 -0.293915 -1.099237 34 8 0 2.302726 -0.993553 0.417102 35 8 0 1.690977 -3.024997 -1.519791 36 1 0 2.611147 -2.976635 -1.175721 37 8 0 -1.533249 -3.374301 0.002044 38 1 0 -1.302760 -4.289726 0.225994 39 6 0 -0.589653 0.396005 -2.987711 40 8 0 -0.383291 0.203433 -4.284281 41 8 0 -1.111096 1.393354 -2.512467 42 6 0 -0.827059 1.252967 -5.181603 43 1 0 -1.911337 1.366893 -5.115264 44 1 0 -0.339904 2.194409 -4.921426 45 1 0 -0.532072 0.920835 -6.175232 46 6 0 3.866436 0.795094 0.700632 47 6 0 5.965866 -0.304798 0.873150 48 6 0 5.751641 -0.559340 -0.638240 49 6 0 4.346090 -1.111708 -0.907378 50 6 0 3.231399 -0.181177 -0.300496 51 1 0 4.421653 1.552143 0.129895 52 1 0 6.489759 -1.301003 -0.970853 53 1 0 4.220460 -1.175570 -1.990912 54 1 0 2.724465 0.369869 -1.089077 55 1 0 6.294806 -1.216641 1.381672 56 8 0 4.763714 0.061867 1.540300 57 8 0 6.943394 0.707563 0.972069 58 1 0 7.418858 0.598357 1.811212 59 8 0 5.852645 0.640632 -1.390839 60 1 0 6.661748 1.093227 -1.097149 61 8 0 4.239036 -2.446039 -0.409900 62 1 0 3.912264 -2.378820 0.504864 63 6 0 2.820652 1.541151 1.538053 64 8 0 3.169246 2.167902 2.656848 65 8 0 1.660946 1.616729 1.166341 66 6 0 4.522127 2.371336 3.119161 67 1 0 4.809284 1.543667 3.769633 68 1 0 5.228738 2.458722 2.294002 69 1 0 4.488089 3.301465 3.687837 70 19 0 -0.937497 1.609797 0.655118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1332365 0.0559399 0.0478476 Leave Link 202 at Thu Oct 23 01:18:49 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 5875.9510189597 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 23 01:18:49 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= 9.80D-04 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 Thu Oct 23 01:18:50 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 Thu Oct 23 01:18:50 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_input0081-185347/Gau-62841.chk" B after Tr= -0.000797 -0.001010 -0.012113 Rot= 0.999999 0.001377 -0.000059 -0.000494 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= -2771.82873841380 Leave Link 401 at Thu Oct 23 01:19:02 2014, MaxMem= 1048576000 cpu: 92.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.98117945238 DIIS: error= 2.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.98117945238 IErMin= 1 ErrMin= 2.89D-03 ErrMax= 2.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-02 BMatP= 1.11D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.89D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.908 Goal= None Shift= 0.000 GapD= 0.908 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.58D-04 MaxDP=1.54D-02 OVMax= 1.84D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.58D-04 CP: 1.00D+00 E= -2772.00184099986 Delta-E= -0.020661547476 Rises=F Damp=F DIIS: error= 3.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00184099986 IErMin= 2 ErrMin= 3.12D-04 ErrMax= 3.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-04 BMatP= 1.11D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.12D-03 Coeff-Com: -0.440D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.439D-01 0.104D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.45D-05 MaxDP=7.74D-03 DE=-2.07D-02 OVMax= 1.05D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 6.26D-05 CP: 1.00D+00 1.06D+00 E= -2772.00138438592 Delta-E= 0.000456613932 Rises=F Damp=F DIIS: error= 7.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00184099986 IErMin= 2 ErrMin= 3.12D-04 ErrMax= 7.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 3.20D-04 IDIUse=3 WtCom= 2.65D-01 WtEn= 7.35D-01 Coeff-Com: -0.526D-01 0.711D+00 0.342D+00 Coeff-En: 0.000D+00 0.697D+00 0.303D+00 Coeff: -0.140D-01 0.701D+00 0.313D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.06D-05 MaxDP=6.19D-03 DE= 4.57D-04 OVMax= 9.30D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.47D-05 CP: 1.00D+00 1.08D+00 4.02D-01 E= -2772.00221741242 Delta-E= -0.000833026494 Rises=F Damp=F DIIS: error= 7.45D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00221741242 IErMin= 4 ErrMin= 7.45D-05 ErrMax= 7.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 3.20D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-01 0.224D+00 0.132D+00 0.664D+00 Coeff: -0.205D-01 0.224D+00 0.132D+00 0.664D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.09D-06 MaxDP=5.21D-04 DE=-8.33D-04 OVMax= 1.03D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.17D-06 CP: 1.00D+00 1.09D+00 4.17D-01 8.16D-01 E= -2772.00222419471 Delta-E= -0.000006782291 Rises=F Damp=F DIIS: error= 4.16D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00222419471 IErMin= 5 ErrMin= 4.16D-05 ErrMax= 4.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-06 BMatP= 1.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-02 0.530D-01 0.403D-01 0.402D+00 0.510D+00 Coeff: -0.624D-02 0.530D-01 0.403D-01 0.402D+00 0.510D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.04D-06 MaxDP=1.99D-04 DE=-6.78D-06 OVMax= 3.61D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.75D-06 CP: 1.00D+00 1.09D+00 4.21D-01 9.01D-01 6.54D-01 E= -2772.00222742855 Delta-E= -0.000003233847 Rises=F Damp=F DIIS: error= 8.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00222742855 IErMin= 6 ErrMin= 8.61D-06 ErrMax= 8.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 4.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-03-0.798D-03 0.375D-02 0.108D+00 0.225D+00 0.664D+00 Coeff: -0.615D-03-0.798D-03 0.375D-02 0.108D+00 0.225D+00 0.664D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.33D-07 MaxDP=1.19D-04 DE=-3.23D-06 OVMax= 1.15D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.97D-07 CP: 1.00D+00 1.09D+00 4.24D-01 9.12D-01 6.95D-01 CP: 7.05D-01 E= -2772.00222752902 Delta-E= -0.000000100465 Rises=F Damp=F DIIS: error= 7.94D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00222752902 IErMin= 7 ErrMin= 7.94D-06 ErrMax= 7.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-08 BMatP= 1.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.359D-03-0.725D-02-0.249D-02 0.230D-01 0.877D-01 0.450D+00 Coeff-Com: 0.449D+00 Coeff: 0.359D-03-0.725D-02-0.249D-02 0.230D-01 0.877D-01 0.450D+00 Coeff: 0.449D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=5.48D-05 DE=-1.00D-07 OVMax= 6.25D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.49D-07 CP: 1.00D+00 1.09D+00 4.24D-01 9.15D-01 7.04D-01 CP: 7.90D-01 5.55D-01 E= -2772.00222759532 Delta-E= -0.000000066304 Rises=F Damp=F DIIS: error= 2.14D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00222759532 IErMin= 8 ErrMin= 2.14D-06 ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-09 BMatP= 8.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-03-0.417D-02-0.187D-02 0.138D-02 0.261D-01 0.191D+00 Coeff-Com: 0.256D+00 0.531D+00 Coeff: 0.276D-03-0.417D-02-0.187D-02 0.138D-02 0.261D-01 0.191D+00 Coeff: 0.256D+00 0.531D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=1.52D-05 DE=-6.63D-08 OVMax= 1.58D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.30D-08 CP: 1.00D+00 1.09D+00 4.24D-01 9.15D-01 7.07D-01 CP: 8.05D-01 6.04D-01 7.38D-01 E= -2772.00222759959 Delta-E= -0.000000004271 Rises=F Damp=F DIIS: error= 6.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00222759959 IErMin= 9 ErrMin= 6.48D-07 ErrMax= 6.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-10 BMatP= 5.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.751D-04-0.855D-03-0.509D-03-0.315D-02-0.161D-02 0.223D-01 Coeff-Com: 0.536D-01 0.273D+00 0.657D+00 Coeff: 0.751D-04-0.855D-03-0.509D-03-0.315D-02-0.161D-02 0.223D-01 Coeff: 0.536D-01 0.273D+00 0.657D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.17D-08 MaxDP=3.73D-06 DE=-4.27D-09 OVMax= 5.63D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.04D-08 CP: 1.00D+00 1.09D+00 4.24D-01 9.16D-01 7.07D-01 CP: 8.11D-01 6.14D-01 8.12D-01 8.31D-01 E= -2772.00222759995 Delta-E= -0.000000000360 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00222759995 IErMin=10 ErrMin= 1.98D-07 ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-11 BMatP= 5.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-04-0.205D-04-0.755D-04-0.171D-02-0.330D-02-0.736D-02 Coeff-Com: 0.171D-02 0.841D-01 0.331D+00 0.596D+00 Coeff: 0.116D-04-0.205D-04-0.755D-04-0.171D-02-0.330D-02-0.736D-02 Coeff: 0.171D-02 0.841D-01 0.331D+00 0.596D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=1.07D-06 DE=-3.60D-10 OVMax= 2.00D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.09D+00 4.24D-01 9.16D-01 7.07D-01 CP: 8.11D-01 6.18D-01 8.35D-01 8.65D-01 7.40D-01 E= -2772.00222760017 Delta-E= -0.000000000216 Rises=F Damp=F DIIS: error= 5.89D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2772.00222760017 IErMin=11 ErrMin= 5.89D-08 ErrMax= 5.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 6.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-05 0.113D-03 0.257D-04-0.601D-03-0.177D-02-0.768D-02 Coeff-Com: -0.656D-02 0.115D-01 0.105D+00 0.358D+00 0.541D+00 Coeff: -0.369D-05 0.113D-03 0.257D-04-0.601D-03-0.177D-02-0.768D-02 Coeff: -0.656D-02 0.115D-01 0.105D+00 0.358D+00 0.541D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.34D-09 MaxDP=5.70D-07 DE=-2.16D-10 OVMax= 1.25D-06 SCF Done: E(RB3LYP) = -2772.00222760 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0072 KE= 2.752189681276D+03 PE=-1.823380950477D+04 EE= 6.833666576938D+03 Leave Link 502 at Thu Oct 23 01:22:06 2014, MaxMem= 1048576000 cpu: 1466.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 01:22:07 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 01:22:07 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 01:22:57 2014, MaxMem= 1048576000 cpu: 401.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 3.63528137D-01-4.37757752D-01 4.87979099D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000517563 -0.000832034 -0.001368432 2 6 -0.000374936 0.001388051 -0.000286675 3 6 0.000121421 0.000489942 0.000639654 4 6 -0.000295807 -0.000142585 0.000128346 5 6 -0.000117010 -0.000092426 0.000210301 6 1 -0.000156669 -0.000440329 -0.000096316 7 1 -0.000114280 0.000174213 0.000201784 8 1 -0.000136642 -0.000006626 0.000261389 9 1 -0.000039438 0.000332237 -0.000132719 10 8 0.000340021 0.000350877 -0.000293231 11 8 0.000682078 -0.000998539 0.000929931 12 8 0.000131087 -0.001343659 -0.000469871 13 1 -0.000325115 0.000882750 0.000229595 14 8 0.000559947 -0.000438366 0.000037088 15 1 -0.000355545 0.000470317 -0.000141897 16 6 -0.003108032 0.000164468 0.002059018 17 8 0.001415184 -0.000769645 -0.001072608 18 8 0.000185350 0.000353327 0.001242705 19 6 0.000371550 0.000634737 -0.000375349 20 1 0.000077138 0.000102461 -0.000008235 21 1 0.000098498 -0.000086536 -0.000124111 22 1 0.000046929 -0.000077509 -0.000133986 23 6 -0.000196123 -0.000150970 -0.000846316 24 6 0.000010837 0.000352985 -0.001012878 25 6 0.000252323 0.000591662 -0.000139715 26 6 -0.000028861 -0.000468623 0.000127031 27 6 -0.000387232 0.000599432 0.000583523 28 1 -0.000091317 -0.000097630 0.000184463 29 1 0.000050794 -0.000238004 -0.000096564 30 1 0.000070080 -0.000266117 0.000159930 31 1 0.000069309 0.000047085 -0.000373484 32 1 -0.000242104 0.000360844 -0.000148332 33 8 -0.001150861 -0.000366118 0.000194084 34 8 0.000660135 -0.000448086 0.001082120 35 8 -0.000401151 -0.000495908 -0.000214063 36 1 0.000171320 -0.000028159 0.000396111 37 8 0.000517536 -0.000235661 -0.000146205 38 1 0.000022544 0.000111560 -0.000010571 39 6 0.002384945 -0.000065787 0.000701374 40 8 -0.001031805 0.000686760 -0.000933586 41 8 0.000058739 -0.000509045 0.000853128 42 6 -0.000263344 -0.000239730 0.000137135 43 1 0.000024347 0.000096039 -0.000067942 44 1 0.000033498 -0.000012166 0.000003089 45 1 -0.000018639 -0.000018142 -0.000002061 46 6 -0.000892718 0.001075745 0.001227008 47 6 0.001067495 0.000353761 -0.001187656 48 6 -0.001246604 0.000143704 0.000620161 49 6 0.000041079 0.001190040 -0.000429571 50 6 -0.000338235 -0.000306631 -0.000128499 51 1 -0.000330840 0.000097461 0.000249116 52 1 0.000447003 0.000246049 -0.000093204 53 1 -0.000300219 -0.000590831 0.000076380 54 1 0.000371016 0.000259160 0.000248399 55 1 -0.000215181 -0.000019415 -0.000732174 56 8 -0.001167632 -0.000763704 0.000408089 57 8 0.001679154 -0.001660203 0.000848653 58 1 -0.000653808 0.002089624 -0.000721381 59 8 0.000658829 -0.000679146 -0.000366377 60 1 0.000705407 -0.000226069 0.000421978 61 8 0.000296372 -0.000551422 0.000093957 62 1 -0.000395412 0.000121528 -0.000204955 63 6 0.000594161 -0.001747729 0.000231267 64 8 -0.001054673 0.001463167 0.000042738 65 8 -0.000166683 0.001237556 -0.000214931 66 6 0.000431415 -0.001325363 0.000351981 67 1 0.000288536 0.000070407 -0.000302978 68 1 0.000104619 0.000068092 -0.000364948 69 1 -0.000388502 0.000044177 -0.000188139 70 19 0.000427160 0.000088695 -0.001751564 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108032 RMS 0.000665481 Leave Link 716 at Thu Oct 23 01:22:57 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005231725 RMS 0.000707702 Search for a local minimum. Step number 49 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .70770D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 48 49 DE= -4.81D-04 DEPred=-7.88D-04 R= 6.11D-01 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 4.7299D+00 9.9761D-01 Trust test= 6.11D-01 RLast= 3.33D-01 DXMaxT set to 2.81D+00 ITU= 1 1 0 1 1 0 1 0 1 1 1 1 1 1 1 0 0 1 1 1 ITU= 1 0 1 1 1 0 0 -1 1 0 1 0 0 -1 0 1 1 1 1 1 ITU= 0 -1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00229 0.00330 0.00460 0.00532 Eigenvalues --- 0.00623 0.00686 0.00845 0.00865 0.00908 Eigenvalues --- 0.00986 0.01103 0.01260 0.01410 0.01480 Eigenvalues --- 0.01528 0.01539 0.01579 0.01594 0.01666 Eigenvalues --- 0.01697 0.01802 0.01845 0.01949 0.02241 Eigenvalues --- 0.02346 0.02456 0.02483 0.02695 0.02946 Eigenvalues --- 0.03292 0.03350 0.03627 0.03842 0.04267 Eigenvalues --- 0.04328 0.04451 0.04539 0.04555 0.04642 Eigenvalues --- 0.04717 0.04866 0.04989 0.05007 0.05156 Eigenvalues --- 0.05219 0.05467 0.05521 0.05710 0.05835 Eigenvalues --- 0.05917 0.06052 0.06178 0.06379 0.06471 Eigenvalues --- 0.06548 0.06658 0.06702 0.06918 0.06936 Eigenvalues --- 0.07097 0.07217 0.07340 0.07402 0.07612 Eigenvalues --- 0.07700 0.08115 0.08649 0.08769 0.09253 Eigenvalues --- 0.09452 0.09840 0.10135 0.10223 0.10374 Eigenvalues --- 0.10430 0.10690 0.10725 0.10822 0.10911 Eigenvalues --- 0.11118 0.12029 0.12582 0.12849 0.14537 Eigenvalues --- 0.15142 0.15270 0.15465 0.15622 0.15721 Eigenvalues --- 0.15875 0.15888 0.15965 0.15995 0.16003 Eigenvalues --- 0.16009 0.16011 0.16018 0.16057 0.16268 Eigenvalues --- 0.16377 0.16467 0.16758 0.16895 0.17570 Eigenvalues --- 0.17697 0.18050 0.18157 0.18502 0.19390 Eigenvalues --- 0.19978 0.20431 0.21192 0.21499 0.21909 Eigenvalues --- 0.22484 0.22644 0.23713 0.24022 0.24356 Eigenvalues --- 0.24626 0.24719 0.24997 0.25397 0.25912 Eigenvalues --- 0.25957 0.26179 0.26513 0.26694 0.26970 Eigenvalues --- 0.27284 0.27696 0.28021 0.28963 0.29524 Eigenvalues --- 0.30132 0.30702 0.30826 0.31184 0.31392 Eigenvalues --- 0.31504 0.31539 0.31625 0.31741 0.31772 Eigenvalues --- 0.31843 0.31928 0.31981 0.32096 0.32240 Eigenvalues --- 0.32412 0.32830 0.33930 0.33979 0.34003 Eigenvalues --- 0.34091 0.34144 0.34215 0.34226 0.34334 Eigenvalues --- 0.34395 0.34405 0.34847 0.35595 0.38925 Eigenvalues --- 0.38981 0.40686 0.40930 0.41394 0.42162 Eigenvalues --- 0.42380 0.42671 0.42746 0.43424 0.43645 Eigenvalues --- 0.44054 0.44529 0.44683 0.44959 0.45201 Eigenvalues --- 0.45352 0.45856 0.46949 0.47895 0.49690 Eigenvalues --- 0.51585 0.52734 0.55166 0.56263 0.56682 Eigenvalues --- 0.57387 0.57606 0.57740 0.57951 0.58130 Eigenvalues --- 0.58503 0.64589 0.72739 0.93733 0.95390 Eigenvalues --- 0.98421 1.02310 2.46831 2.66361 RFO step: Lambda=-1.04197092D-03 EMin= 1.77759515D-03 Quartic linear search produced a step of -0.24845. Iteration 1 RMS(Cart)= 0.03429226 RMS(Int)= 0.00114491 Iteration 2 RMS(Cart)= 0.00128004 RMS(Int)= 0.00004777 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00004768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004768 ITry= 1 IFail=0 DXMaxC= 1.97D-01 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53808 -0.00019 0.00014 -0.00041 -0.00026 2.53782 R2 2.58036 0.00076 -0.00025 -0.00083 -0.00108 2.57928 R3 2.84616 0.00113 -0.00016 0.00303 0.00287 2.84903 R4 2.89771 0.00001 -0.00079 0.00178 0.00099 2.89870 R5 2.06422 -0.00031 -0.00049 0.00105 0.00056 2.06478 R6 2.71287 0.00080 0.00033 -0.00277 -0.00245 2.71042 R7 2.66491 0.00112 0.00081 -0.00256 -0.00175 2.66316 R8 2.90494 0.00001 0.00029 0.00012 0.00040 2.90534 R9 2.07453 0.00028 0.00034 0.00014 0.00047 2.07501 R10 2.68731 -0.00048 -0.00096 0.00163 0.00066 2.68798 R11 2.84430 -0.00053 -0.00038 0.00114 0.00078 2.84508 R12 2.06889 0.00009 0.00004 0.00085 0.00089 2.06978 R13 2.70387 -0.00012 0.00025 -0.00045 -0.00019 2.70368 R14 2.04780 0.00021 0.00020 0.00012 0.00033 2.04813 R15 2.69611 0.00128 0.00071 -0.00242 -0.00171 2.69440 R16 1.84402 -0.00038 0.00029 -0.00179 -0.00150 1.84252 R17 1.83161 -0.00034 -0.00017 -0.00052 -0.00069 1.83092 R18 2.52017 -0.00256 -0.00023 -0.00271 -0.00294 2.51724 R19 2.30134 0.00026 -0.00003 -0.00012 -0.00015 2.30119 R20 2.72789 -0.00094 0.00096 -0.00503 -0.00408 2.72382 R21 2.06081 -0.00002 0.00006 -0.00013 -0.00006 2.06074 R22 2.06534 -0.00009 -0.00018 0.00056 0.00038 2.06572 R23 2.06234 0.00013 -0.00028 0.00097 0.00069 2.06303 R24 2.91212 0.00081 0.00140 -0.00233 -0.00092 2.91119 R25 2.06547 -0.00010 0.00009 -0.00018 -0.00009 2.06538 R26 2.70188 -0.00008 -0.00110 0.00386 0.00274 2.70462 R27 2.88867 0.00006 -0.00035 0.00023 -0.00012 2.88855 R28 2.90469 0.00002 0.00096 -0.00158 -0.00062 2.90407 R29 2.07244 0.00010 -0.00016 0.00036 0.00020 2.07265 R30 2.69325 -0.00016 0.00033 -0.00157 -0.00124 2.69200 R31 2.67468 0.00053 -0.00093 0.00376 0.00282 2.67751 R32 2.93733 -0.00034 -0.00023 -0.00040 -0.00062 2.93671 R33 2.08117 0.00006 0.00001 0.00015 0.00017 2.08134 R34 2.66963 -0.00015 -0.00021 0.00012 -0.00009 2.66954 R35 2.92172 0.00073 -0.00071 0.00465 0.00395 2.92567 R36 2.07627 0.00006 0.00007 0.00024 0.00031 2.07658 R37 2.67814 -0.00041 -0.00019 -0.00037 -0.00056 2.67758 R38 2.07209 0.00020 0.00038 0.00000 0.00038 2.07247 R39 2.69730 0.00004 -0.00012 0.00047 0.00036 2.69766 R40 1.85870 0.00030 -0.00001 -0.00040 -0.00042 1.85828 R41 1.83340 -0.00010 -0.00008 -0.00027 -0.00035 1.83306 R42 2.50755 0.00058 0.00033 -0.00117 -0.00085 2.50670 R43 2.30861 -0.00011 -0.00014 0.00115 0.00102 2.30963 R44 7.28574 -0.00167 0.00725 -0.08604 -0.07879 7.20695 R45 2.74085 -0.00010 -0.00050 0.00151 0.00101 2.74186 R46 2.06408 -0.00002 0.00003 -0.00014 -0.00011 2.06397 R47 2.06260 0.00001 0.00009 -0.00031 -0.00022 2.06238 R48 2.05679 0.00000 0.00003 -0.00009 -0.00006 2.05673 R49 2.90221 0.00036 -0.00082 0.00158 0.00076 2.90298 R50 2.07623 -0.00023 0.00002 0.00030 0.00032 2.07656 R51 2.70420 0.00015 0.00138 -0.00399 -0.00260 2.70160 R52 2.89784 -0.00022 -0.00032 0.00063 0.00031 2.89815 R53 2.92449 -0.00065 0.00113 -0.00678 -0.00566 2.91883 R54 2.06858 -0.00038 -0.00043 0.00095 0.00052 2.06911 R55 2.68893 0.00190 -0.00153 0.01011 0.00856 2.69749 R56 2.66593 0.00102 0.00265 -0.01170 -0.00904 2.65689 R57 2.89882 0.00047 -0.00040 0.00360 0.00321 2.90202 R58 2.07484 0.00016 0.00033 -0.00095 -0.00063 2.07422 R59 2.68350 -0.00071 -0.00002 -0.00130 -0.00131 2.68219 R60 2.97398 0.00050 0.00196 -0.00332 -0.00135 2.97264 R61 2.06483 -0.00001 -0.00011 0.00039 0.00028 2.06511 R62 2.69866 0.00038 -0.00015 -0.00010 -0.00025 2.69841 R63 2.05494 -0.00022 0.00016 -0.00028 -0.00013 2.05481 R64 1.83425 -0.00118 -0.00142 0.00281 0.00139 1.83564 R65 1.83774 0.00061 0.00038 -0.00198 -0.00160 1.83615 R66 1.84003 -0.00005 -0.00022 0.00048 0.00027 1.84029 R67 2.51130 -0.00040 -0.00035 0.00086 0.00051 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0.00461 0.00952 0.53530 D105 2.65271 -0.00001 0.00489 0.00169 0.00659 2.65930 D106 2.81423 -0.00125 0.00587 -0.00090 0.00496 2.81919 D107 -1.48820 0.00089 0.00533 0.00183 0.00716 -1.48105 D108 0.63873 -0.00015 0.00531 -0.00108 0.00423 0.64296 D109 0.71789 -0.00133 0.00552 -0.00123 0.00429 0.72218 D110 2.69864 0.00081 0.00498 0.00151 0.00648 2.70513 D111 -1.45761 -0.00023 0.00496 -0.00141 0.00355 -1.45405 D112 -1.25203 0.00017 -0.00162 0.00237 0.00075 -1.25128 D113 2.87520 0.00015 -0.00129 0.00416 0.00287 2.87807 D114 0.82920 -0.00026 -0.00231 0.00247 0.00017 0.82936 D115 2.29903 0.00017 -0.00831 0.02038 0.01206 2.31109 D116 -1.91629 0.00039 -0.00871 0.02078 0.01207 -1.90421 D117 0.20081 0.00031 -0.00918 0.02300 0.01382 0.21463 D118 3.11981 -0.00072 -0.00409 -0.00256 -0.00660 3.11320 D119 -0.01223 0.00002 0.00232 -0.02577 -0.02330 -0.03553 D120 -0.79324 0.00036 0.00415 0.04694 0.05089 -0.74235 D121 -1.09603 0.00004 -0.00162 0.00095 -0.00067 -1.09670 D122 1.01531 0.00008 -0.00173 0.00176 0.00003 1.01534 D123 3.10306 0.00001 -0.00173 0.00150 -0.00022 3.10283 D124 -2.94273 -0.00043 -0.00447 0.00557 0.00109 -2.94164 D125 1.28362 0.00019 -0.00398 0.00868 0.00469 1.28831 D126 -0.84025 -0.00006 -0.00313 0.00434 0.00121 -0.83904 D127 1.26236 -0.00006 -0.00444 0.00693 0.00249 1.26485 D128 -0.79447 0.00056 -0.00394 0.01004 0.00609 -0.78838 D129 -2.91835 0.00031 -0.00309 0.00570 0.00261 -2.91574 D130 -0.88484 -0.00053 -0.00139 -0.00420 -0.00560 -0.89044 D131 -2.94168 0.00009 -0.00090 -0.00109 -0.00200 -2.94367 D132 1.21763 -0.00016 -0.00005 -0.00543 -0.00548 1.21216 D133 1.29019 -0.00064 0.00165 -0.00088 0.00075 1.29094 D134 -0.76601 -0.00025 0.00155 0.00161 0.00313 -0.76288 D135 -2.82846 0.00035 0.00352 -0.00052 0.00298 -2.82548 D136 2.85303 -0.00016 0.00955 -0.02245 -0.01288 2.84015 D137 -0.33839 -0.00087 0.01191 -0.02698 -0.01506 -0.35344 D138 -1.36284 0.00019 0.01247 -0.03046 -0.01799 -1.38083 D139 1.72893 -0.00053 0.01482 -0.03498 -0.02016 1.70876 D140 0.73005 0.00004 0.01040 -0.02608 -0.01569 0.71435 D141 -2.46137 -0.00067 0.01275 -0.03060 -0.01787 -2.47924 D142 1.48910 -0.00017 0.00424 0.01148 0.01569 1.50479 D143 -0.59027 -0.00028 0.00484 0.00928 0.01411 -0.57616 D144 -2.73368 0.00067 0.00705 0.01418 0.02122 -2.71247 D145 -0.54850 0.00040 0.00323 0.01889 0.02211 -0.52639 D146 -2.62787 0.00029 0.00383 0.01669 0.02053 -2.60734 D147 1.51191 0.00123 0.00604 0.02159 0.02764 1.53955 D148 -2.68629 -0.00004 0.00255 0.01775 0.02030 -2.66599 D149 1.51753 -0.00014 0.00316 0.01555 0.01871 1.53624 D150 -0.62589 0.00080 0.00537 0.02045 0.02582 -0.60006 D151 -0.55529 -0.00029 -0.00084 -0.01594 -0.01682 -0.57211 D152 -2.65918 0.00017 -0.00171 -0.00846 -0.01019 -2.66937 D153 1.53089 -0.00057 -0.00040 -0.02074 -0.02115 1.50974 D154 -2.65470 -0.00062 -0.00188 -0.13854 -0.14042 -2.79512 D155 -0.54600 -0.00098 -0.00227 -0.14298 -0.14528 -0.69129 D156 1.48003 -0.00075 -0.00226 -0.14017 -0.14239 1.33764 D157 0.94653 -0.00049 -0.00620 -0.00756 -0.01377 0.93276 D158 3.04462 0.00009 -0.00493 -0.00453 -0.00946 3.03515 D159 -1.22273 -0.00013 -0.00711 -0.00341 -0.01052 -1.23325 D160 3.02229 -0.00039 -0.00669 -0.00690 -0.01360 3.00869 D161 -1.16281 0.00019 -0.00542 -0.00387 -0.00929 -1.17210 D162 0.85303 -0.00003 -0.00760 -0.00275 -0.01036 0.84267 D163 -1.17222 -0.00051 -0.00752 -0.01121 -0.01874 -1.19096 D164 0.92587 0.00007 -0.00626 -0.00818 -0.01443 0.91144 D165 2.94171 -0.00015 -0.00844 -0.00706 -0.01549 2.92622 D166 0.83824 -0.00003 0.01266 -0.03042 -0.01775 0.82049 D167 2.94915 -0.00007 0.01537 -0.02837 -0.01301 2.93613 D168 -1.27544 0.00043 0.01470 -0.02808 -0.01338 -1.28882 D169 -2.31292 0.00041 0.00557 -0.00101 0.00456 -2.30836 D170 -0.26602 0.00015 0.00658 -0.00730 -0.00072 -0.26674 D171 1.85348 0.00020 0.00564 -0.00373 0.00191 1.85539 D172 1.89409 -0.00013 0.00471 -0.00439 0.00032 1.89440 D173 -2.34220 -0.00038 0.00573 -0.01068 -0.00496 -2.34716 D174 -0.22270 -0.00033 0.00478 -0.00711 -0.00233 -0.22503 D175 -0.15633 0.00028 0.00693 -0.00567 0.00125 -0.15507 D176 1.89057 0.00003 0.00794 -0.01196 -0.00402 1.88655 D177 -2.27311 0.00008 0.00700 -0.00839 -0.00139 -2.27450 D178 1.59166 0.00040 -0.00667 0.03411 0.02744 1.61910 D179 -0.57971 0.00007 -0.00878 0.03464 0.02586 -0.55385 D180 -2.66375 0.00029 -0.00795 0.03437 0.02642 -2.63733 D181 0.14297 -0.00052 0.00592 0.00348 0.00941 0.15238 D182 -2.94994 0.00014 0.00354 0.00792 0.01145 -2.93849 D183 -1.59801 0.00025 -0.02065 0.02351 0.00285 -1.59516 D184 0.53472 0.00032 -0.02182 0.02878 0.00696 0.54168 D185 2.62400 -0.00006 -0.01989 0.02165 0.00176 2.62576 Item Value Threshold Converged? Maximum Force 0.005232 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.197106 0.001800 NO RMS Displacement 0.034423 0.001200 NO Predicted change in Energy=-6.432512D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 01:22:57 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 -4.066886 0.243569 1.729951 2 6 0 -3.150733 -0.907073 -0.192962 3 6 0 -4.098229 -0.003929 -0.992654 4 6 0 -5.465156 0.049601 -0.290964 5 6 0 -5.256312 0.455782 1.143639 6 1 0 -4.239476 -0.435255 -1.992510 7 1 0 -6.068329 0.810440 -0.797863 8 1 0 -6.021156 1.028121 1.655611 9 1 0 -3.472682 -1.951199 -0.191592 10 8 0 -3.036375 -0.447078 1.160743 11 8 0 -1.819163 -0.776094 -0.635502 12 8 0 -3.587821 1.322114 -1.058692 13 1 0 -2.884365 1.342421 -1.733523 14 8 0 -6.124599 -1.209652 -0.453435 15 1 0 -6.170442 -1.646963 0.409924 16 6 0 -3.565785 0.970673 2.951918 17 8 0 -4.317413 1.075576 4.046653 18 8 0 -2.485255 1.529724 2.898979 19 6 0 -5.457368 0.234297 4.311855 20 1 0 -5.427190 0.025303 5.381714 21 1 0 -6.375915 0.775752 4.070954 22 1 0 -5.408951 -0.697727 3.745449 23 6 0 -0.098571 -0.823880 -2.213960 24 6 0 0.987354 -1.206710 -0.077052 25 6 0 0.803463 -2.675730 -0.489154 26 6 0 -0.640435 -2.925790 -1.006515 27 6 0 -1.258041 -1.644308 -1.617487 28 1 0 0.507548 -1.458571 -2.865369 29 1 0 0.954998 -3.287989 0.413757 30 1 0 -0.543943 -3.663216 -1.815480 31 1 0 -2.002183 -1.907939 -2.378744 32 1 0 0.322804 -0.993887 0.769142 33 8 0 0.687198 -0.303400 -1.136895 34 8 0 2.298482 -0.978805 0.409297 35 8 0 1.692118 -3.039673 -1.525224 36 1 0 2.611550 -2.994596 -1.179371 37 8 0 -1.525432 -3.371257 0.006397 38 1 0 -1.293487 -4.284545 0.236676 39 6 0 -0.594114 0.384584 -3.008017 40 8 0 -0.401433 0.197434 -4.307023 41 8 0 -1.091357 1.388192 -2.518833 42 6 0 -0.856947 1.248900 -5.197033 43 1 0 -1.940759 1.359604 -5.119511 44 1 0 -0.368709 2.190104 -4.938520 45 1 0 -0.570722 0.919042 -6.193942 46 6 0 3.866256 0.800654 0.696217 47 6 0 5.961427 -0.306435 0.894268 48 6 0 5.764355 -0.589585 -0.611290 49 6 0 4.352583 -1.125186 -0.891211 50 6 0 3.239570 -0.179413 -0.307082 51 1 0 4.431829 1.551059 0.126545 52 1 0 6.495821 -1.348969 -0.916381 53 1 0 4.238710 -1.200844 -1.975435 54 1 0 2.746416 0.369037 -1.106051 55 1 0 6.283245 -1.211500 1.419766 56 8 0 4.749531 0.068176 1.548938 57 8 0 6.932128 0.707559 0.973622 58 1 0 7.316477 0.702661 1.865715 59 8 0 5.902482 0.588579 -1.390659 60 1 0 6.707557 1.038564 -1.084940 61 8 0 4.224915 -2.451753 -0.378447 62 1 0 3.865364 -2.368392 0.522741 63 6 0 2.811031 1.562275 1.507684 64 8 0 3.138629 2.185234 2.635227 65 8 0 1.662401 1.656907 1.107001 66 6 0 4.484124 2.376464 3.120916 67 1 0 4.756897 1.545152 3.772422 68 1 0 5.204325 2.466566 2.306897 69 1 0 4.445749 3.304987 3.692106 70 19 0 -0.922520 1.618758 0.585546 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1326324 0.0560987 0.0479765 Leave Link 202 at Thu Oct 23 01:22:58 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 5876.7088811454 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 23 01:22:58 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.80D-04 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= 646 646 647 648 648 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 01:22:59 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 Thu Oct 23 01:22:59 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_input0081-185347/Gau-62841.chk" B after Tr= 0.008917 0.001929 -0.010278 Rot= 1.000000 0.000673 -0.000212 0.000351 Ang= 0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -2771.82948550735 Leave Link 401 at Thu Oct 23 01:23:11 2014, MaxMem= 1048576000 cpu: 91.7 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.99504919758 DIIS: error= 1.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99504919758 IErMin= 1 ErrMin= 1.38D-03 ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-03 BMatP= 4.45D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.909 Goal= None Shift= 0.000 GapD= 0.909 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.76D-04 MaxDP=1.87D-02 OVMax= 1.91D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.76D-04 CP: 1.00D+00 E= -2772.00266360547 Delta-E= -0.007614407890 Rises=F Damp=F DIIS: error= 2.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00266360547 IErMin= 2 ErrMin= 2.28D-04 ErrMax= 2.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 4.45D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.28D-03 Coeff-Com: -0.295D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.295D-01 0.103D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.67D-05 MaxDP=4.88D-03 DE=-7.61D-03 OVMax= 6.26D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.54D-05 CP: 1.00D+00 1.06D+00 E= -2772.00247582688 Delta-E= 0.000187778587 Rises=F Damp=F DIIS: error= 5.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00266360547 IErMin= 2 ErrMin= 2.28D-04 ErrMax= 5.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-04 BMatP= 1.39D-04 IDIUse=3 WtCom= 3.09D-01 WtEn= 6.91D-01 Coeff-Com: -0.471D-01 0.693D+00 0.354D+00 Coeff-En: 0.000D+00 0.686D+00 0.314D+00 Coeff: -0.145D-01 0.688D+00 0.327D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.73D-05 MaxDP=3.94D-03 DE= 1.88D-04 OVMax= 5.64D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 1.00D+00 1.08D+00 4.61D-01 E= -2772.00282718161 Delta-E= -0.000351354727 Rises=F Damp=F DIIS: error= 8.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00282718161 IErMin= 4 ErrMin= 8.57D-05 ErrMax= 8.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-06 BMatP= 1.39D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-01 0.255D+00 0.152D+00 0.615D+00 Coeff: -0.224D-01 0.255D+00 0.152D+00 0.615D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=5.39D-06 MaxDP=4.69D-04 DE=-3.51D-04 OVMax= 9.25D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.65D-06 CP: 1.00D+00 1.09D+00 4.66D-01 7.92D-01 E= -2772.00283120979 Delta-E= -0.000004028178 Rises=F Damp=F DIIS: error= 5.42D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00283120979 IErMin= 5 ErrMin= 5.42D-05 ErrMax= 5.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-06 BMatP= 7.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.744D-02 0.631D-01 0.451D-01 0.386D+00 0.513D+00 Coeff: -0.744D-02 0.631D-01 0.451D-01 0.386D+00 0.513D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=2.01D-04 DE=-4.03D-06 OVMax= 3.70D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 1.00D+00 1.09D+00 4.70D-01 8.68D-01 6.57D-01 E= -2772.00283311589 Delta-E= -0.000001906108 Rises=F Damp=F DIIS: error= 6.82D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00283311589 IErMin= 6 ErrMin= 6.82D-06 ErrMax= 6.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-08 BMatP= 2.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-03-0.249D-02 0.151D-02 0.829D-01 0.201D+00 0.717D+00 Coeff: -0.459D-03-0.249D-02 0.151D-02 0.829D-01 0.201D+00 0.717D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.03D-07 MaxDP=3.99D-05 DE=-1.91D-06 OVMax= 4.66D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.11D-07 CP: 1.00D+00 1.09D+00 4.73D-01 8.84D-01 7.08D-01 CP: 7.88D-01 E= -2772.00283316930 Delta-E= -0.000000053407 Rises=F Damp=F DIIS: error= 4.26D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00283316930 IErMin= 7 ErrMin= 4.26D-06 ErrMax= 4.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-08 BMatP= 8.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-03-0.718D-02-0.311D-02 0.141D-01 0.734D-01 0.432D+00 Coeff-Com: 0.490D+00 Coeff: 0.388D-03-0.718D-02-0.311D-02 0.141D-01 0.734D-01 0.432D+00 Coeff: 0.490D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=1.99D-05 DE=-5.34D-08 OVMax= 3.03D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 1.00D+00 1.09D+00 4.73D-01 8.87D-01 7.14D-01 CP: 8.40D-01 5.60D-01 E= -2772.00283318885 Delta-E= -0.000000019552 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00283318885 IErMin= 8 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 2.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-03-0.419D-02-0.204D-02 0.469D-03 0.247D-01 0.192D+00 Coeff-Com: 0.294D+00 0.495D+00 Coeff: 0.276D-03-0.419D-02-0.204D-02 0.469D-03 0.247D-01 0.192D+00 Coeff: 0.294D+00 0.495D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=7.91D-08 MaxDP=8.22D-06 DE=-1.96D-08 OVMax= 1.28D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.99D-08 CP: 1.00D+00 1.09D+00 4.73D-01 8.87D-01 7.16D-01 CP: 8.51D-01 6.01D-01 6.72D-01 E= -2772.00283319033 Delta-E= -0.000000001481 Rises=F Damp=F DIIS: error= 3.83D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00283319033 IErMin= 9 ErrMin= 3.83D-07 ErrMax= 3.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-10 BMatP= 2.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.990D-04-0.133D-02-0.709D-03-0.222D-02 0.220D-02 0.418D-01 Coeff-Com: 0.953D-01 0.304D+00 0.561D+00 Coeff: 0.990D-04-0.133D-02-0.709D-03-0.222D-02 0.220D-02 0.418D-01 Coeff: 0.953D-01 0.304D+00 0.561D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=2.85D-06 DE=-1.48D-09 OVMax= 4.41D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 1.00D+00 1.09D+00 4.73D-01 8.87D-01 7.16D-01 CP: 8.55D-01 6.14D-01 7.51D-01 7.22D-01 E= -2772.00283319092 Delta-E= -0.000000000584 Rises=F Damp=F DIIS: error= 9.50D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00283319092 IErMin=10 ErrMin= 9.50D-08 ErrMax= 9.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-11 BMatP= 3.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-04-0.221D-03-0.148D-03-0.130D-02-0.178D-02 0.117D-03 Coeff-Com: 0.179D-01 0.110D+00 0.314D+00 0.561D+00 Coeff: 0.213D-04-0.221D-03-0.148D-03-0.130D-02-0.178D-02 0.117D-03 Coeff: 0.179D-01 0.110D+00 0.314D+00 0.561D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=9.96D-09 MaxDP=5.78D-07 DE=-5.84D-10 OVMax= 1.00D-06 SCF Done: E(RB3LYP) = -2772.00283319 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0072 KE= 2.752189562550D+03 PE=-1.823519699577D+04 EE= 6.834295718886D+03 Leave Link 502 at Thu Oct 23 01:25:55 2014, MaxMem= 1048576000 cpu: 1311.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 01:25:56 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 01:25:56 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 01:26:46 2014, MaxMem= 1048576000 cpu: 401.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.17886890D-01-3.81940038D-01 4.39147865D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548876 -0.000441043 -0.001022629 2 6 -0.000540470 0.000009745 0.000022466 3 6 -0.000012327 0.000474713 0.000465006 4 6 -0.000512635 -0.000219576 0.000349944 5 6 -0.000168572 -0.000035711 -0.000416759 6 1 -0.000115312 -0.000167531 0.000097893 7 1 0.000175574 0.000100388 -0.000015416 8 1 -0.000012655 -0.000011386 0.000191003 9 1 -0.000212344 0.000223956 -0.000070404 10 8 0.000410491 0.000689867 0.000360657 11 8 0.000389749 0.000201136 0.000138626 12 8 0.000806037 -0.001447087 -0.000668186 13 1 0.000272957 0.000886946 0.000224854 14 8 0.000566408 -0.000592707 -0.000010573 15 1 -0.000449766 0.000282150 0.000064495 16 6 -0.000969960 -0.000009211 0.000777108 17 8 0.000558820 -0.000098119 -0.000305151 18 8 0.000382537 0.000021465 -0.000514454 19 6 -0.000163999 -0.000191403 0.000102213 20 1 -0.000064669 0.000099823 0.000054697 21 1 0.000166052 -0.000056668 -0.000059922 22 1 -0.000087775 0.000062920 0.000115908 23 6 -0.000007582 0.000598305 -0.000002018 24 6 0.000328137 0.000440092 -0.000063170 25 6 0.000353834 0.000239270 -0.000394451 26 6 -0.000481928 0.000012722 0.000258679 27 6 -0.000309810 -0.000850932 0.000119064 28 1 -0.000020134 -0.000172291 0.000208859 29 1 0.000026904 0.000012248 -0.000018190 30 1 0.000015102 0.000053796 0.000066563 31 1 0.000015230 0.000116793 -0.000168259 32 1 -0.000257096 0.000050320 -0.000175600 33 8 -0.000616362 -0.000721851 -0.000126972 34 8 -0.000686172 -0.000462532 0.000628148 35 8 -0.000150293 -0.000111135 -0.000112662 36 1 0.000395353 0.000117993 0.000327937 37 8 -0.000035230 0.000179198 -0.000200477 38 1 0.000053164 -0.000035814 -0.000011562 39 6 0.003860705 0.001239952 0.001371584 40 8 -0.002302707 0.000174924 -0.000945368 41 8 -0.001037726 -0.001108919 -0.000111247 42 6 0.000356287 -0.000391104 0.000406607 43 1 -0.000015466 0.000093602 -0.000062115 44 1 -0.000006584 0.000092030 -0.000089772 45 1 -0.000092248 0.000120003 -0.000063299 46 6 -0.000274463 0.000865807 -0.000545869 47 6 -0.001004971 -0.000647480 -0.000282372 48 6 -0.001720658 0.000252007 -0.001555641 49 6 0.001188340 0.000719329 -0.000357789 50 6 -0.000492379 -0.000085793 -0.000033811 51 1 0.000133087 0.000217151 0.000022055 52 1 0.000129929 -0.000455562 0.000011078 53 1 -0.000171501 -0.000258981 0.000120366 54 1 0.000046171 0.000097422 0.000172909 55 1 0.000094998 0.000579712 0.000017198 56 8 0.000013060 -0.000636818 0.000365629 57 8 0.002193253 0.000057281 0.003185875 58 1 -0.000154656 0.001003821 -0.001416907 59 8 -0.001253139 -0.000362389 -0.000543966 60 1 0.001022219 0.000226013 0.000529143 61 8 0.000226737 -0.001013727 0.000067506 62 1 -0.000226863 0.000015161 -0.000146920 63 6 0.000013345 -0.001432722 0.000568710 64 8 -0.000415284 0.001011005 -0.000259710 65 8 0.000397327 0.000508349 -0.000484904 66 6 0.000689833 -0.000383393 0.000463849 67 1 0.000275152 -0.000114946 -0.000200696 68 1 -0.000222386 0.000007294 -0.000142107 69 1 -0.000210497 -0.000057615 -0.000037476 70 19 -0.000629046 0.000419736 -0.000239808 ------------------------------------------------------------------- Cartesian Forces: Max 0.003860705 RMS 0.000632794 Leave Link 716 at Thu Oct 23 01:26:46 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002265813 RMS 0.000410842 Search for a local minimum. Step number 50 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .41084D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 48 49 50 DE= -6.06D-04 DEPred=-6.43D-04 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 4.7299D+00 1.0064D+00 Trust test= 9.41D-01 RLast= 3.35D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 0 1 1 0 1 0 1 1 1 1 1 1 1 0 0 1 1 ITU= 1 1 0 1 1 1 0 0 -1 1 0 1 0 0 -1 0 1 1 1 1 ITU= 1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00177 0.00214 0.00329 0.00420 0.00478 Eigenvalues --- 0.00618 0.00722 0.00822 0.00873 0.00914 Eigenvalues --- 0.00985 0.01063 0.01253 0.01430 0.01485 Eigenvalues --- 0.01520 0.01538 0.01578 0.01590 0.01667 Eigenvalues --- 0.01709 0.01797 0.01842 0.01941 0.02243 Eigenvalues --- 0.02411 0.02471 0.02503 0.02740 0.02947 Eigenvalues --- 0.03273 0.03357 0.03627 0.03870 0.04247 Eigenvalues --- 0.04333 0.04441 0.04533 0.04600 0.04640 Eigenvalues --- 0.04726 0.04855 0.04984 0.05061 0.05187 Eigenvalues --- 0.05236 0.05474 0.05529 0.05721 0.05831 Eigenvalues --- 0.05947 0.06057 0.06212 0.06376 0.06487 Eigenvalues --- 0.06562 0.06682 0.06697 0.06924 0.06970 Eigenvalues --- 0.07113 0.07305 0.07341 0.07397 0.07624 Eigenvalues --- 0.07717 0.08051 0.08645 0.08790 0.09274 Eigenvalues --- 0.09548 0.09821 0.10114 0.10230 0.10380 Eigenvalues --- 0.10444 0.10654 0.10719 0.10832 0.10923 Eigenvalues --- 0.11207 0.12038 0.12640 0.12843 0.14539 Eigenvalues --- 0.15176 0.15243 0.15463 0.15648 0.15730 Eigenvalues --- 0.15875 0.15902 0.15969 0.15997 0.16004 Eigenvalues --- 0.16010 0.16016 0.16020 0.16063 0.16290 Eigenvalues --- 0.16364 0.16625 0.16828 0.17194 0.17572 Eigenvalues --- 0.17748 0.18112 0.18170 0.18420 0.19473 Eigenvalues --- 0.19982 0.20411 0.21262 0.21514 0.22014 Eigenvalues --- 0.22536 0.22686 0.23954 0.24022 0.24361 Eigenvalues --- 0.24616 0.24842 0.25088 0.25435 0.25916 Eigenvalues --- 0.26151 0.26369 0.26567 0.26928 0.27281 Eigenvalues --- 0.27445 0.27685 0.28226 0.28974 0.29554 Eigenvalues --- 0.30252 0.30695 0.30824 0.31191 0.31410 Eigenvalues --- 0.31504 0.31559 0.31649 0.31741 0.31773 Eigenvalues --- 0.31852 0.31927 0.31983 0.32116 0.32278 Eigenvalues --- 0.32658 0.32818 0.33933 0.34003 0.34004 Eigenvalues --- 0.34088 0.34176 0.34214 0.34226 0.34334 Eigenvalues --- 0.34395 0.34405 0.34874 0.35807 0.38956 Eigenvalues --- 0.39083 0.40695 0.40829 0.41455 0.42148 Eigenvalues --- 0.42483 0.42718 0.42763 0.43577 0.43665 Eigenvalues --- 0.44059 0.44537 0.44686 0.45016 0.45212 Eigenvalues --- 0.45594 0.45886 0.47751 0.48018 0.49793 Eigenvalues --- 0.51556 0.52794 0.55237 0.56276 0.56662 Eigenvalues --- 0.57406 0.57647 0.57743 0.57991 0.58401 Eigenvalues --- 0.58679 0.65674 0.72810 0.93839 0.95410 Eigenvalues --- 0.98417 1.02311 2.45743 2.66514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 RFO step: Lambda=-1.19433303D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 6.06D-04 SmlDif= 1.00D-05 RMS Error= 0.1126688471D-02 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.03917 -0.03917 Iteration 1 RMS(Cart)= 0.05315176 RMS(Int)= 0.00072311 Iteration 2 RMS(Cart)= 0.00104853 RMS(Int)= 0.00001544 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00001542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001542 ITry= 1 IFail=0 DXMaxC= 3.23D-01 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53782 0.00020 -0.00001 0.00035 0.00035 2.53817 R2 2.57928 -0.00075 -0.00004 -0.00095 -0.00099 2.57829 R3 2.84903 0.00000 0.00011 0.00174 0.00186 2.85089 R4 2.89870 -0.00105 0.00004 -0.00176 -0.00172 2.89697 R5 2.06478 -0.00015 0.00002 0.00012 0.00014 2.06493 R6 2.71042 -0.00037 -0.00010 -0.00168 -0.00177 2.70865 R7 2.66316 -0.00060 -0.00007 -0.00256 -0.00263 2.66053 R8 2.90534 0.00021 0.00002 -0.00005 -0.00004 2.90530 R9 2.07501 -0.00001 0.00002 -0.00032 -0.00030 2.07471 R10 2.68798 -0.00011 0.00003 0.00124 0.00126 2.68924 R11 2.84508 -0.00024 0.00003 0.00023 0.00027 2.84534 R12 2.06978 -0.00002 0.00003 0.00034 0.00037 2.07015 R13 2.70368 0.00021 -0.00001 -0.00002 -0.00003 2.70365 R14 2.04813 0.00009 0.00001 0.00042 0.00044 2.04857 R15 2.69440 -0.00057 -0.00007 -0.00219 -0.00226 2.69214 R16 1.84252 0.00006 -0.00006 -0.00125 -0.00130 1.84121 R17 1.83092 -0.00005 -0.00003 -0.00022 -0.00025 1.83067 R18 2.51724 -0.00032 -0.00012 -0.00246 -0.00258 2.51466 R19 2.30119 0.00037 -0.00001 0.00041 0.00040 2.30159 R20 2.72382 0.00020 -0.00016 -0.00253 -0.00269 2.72113 R21 2.06074 0.00003 0.00000 -0.00009 -0.00009 2.06066 R22 2.06572 -0.00015 0.00002 0.00011 0.00012 2.06584 R23 2.06303 -0.00012 0.00003 0.00029 0.00031 2.06334 R24 2.91119 -0.00006 -0.00004 -0.00161 -0.00164 2.90955 R25 2.06538 -0.00004 0.00000 -0.00016 -0.00016 2.06522 R26 2.70462 -0.00050 0.00011 0.00087 0.00098 2.70560 R27 2.88855 0.00033 0.00000 0.00130 0.00129 2.88984 R28 2.90407 -0.00023 -0.00002 -0.00149 -0.00153 2.90255 R29 2.07265 0.00003 0.00001 0.00044 0.00045 2.07309 R30 2.69200 -0.00008 -0.00005 -0.00157 -0.00162 2.69038 R31 2.67751 -0.00038 0.00011 0.00194 0.00206 2.67956 R32 2.93671 0.00000 -0.00002 0.00006 0.00003 2.93673 R33 2.08134 -0.00002 0.00001 0.00016 0.00017 2.08151 R34 2.66954 -0.00001 0.00000 0.00002 0.00002 2.66956 R35 2.92567 -0.00049 0.00015 0.00130 0.00146 2.92713 R36 2.07658 -0.00008 0.00001 -0.00009 -0.00008 2.07650 R37 2.67758 -0.00021 -0.00002 -0.00057 -0.00059 2.67699 R38 2.07247 0.00008 0.00001 0.00014 0.00016 2.07263 R39 2.69766 0.00044 0.00001 0.00198 0.00200 2.69966 R40 1.85828 0.00049 -0.00002 0.00069 0.00067 1.85896 R41 1.83306 0.00004 -0.00001 0.00000 -0.00001 1.83304 R42 2.50670 0.00042 -0.00003 0.00043 0.00039 2.50709 R43 2.30963 -0.00053 0.00004 -0.00028 -0.00024 2.30938 R44 7.20695 -0.00004 -0.00309 -0.06073 -0.06382 7.14313 R45 2.74186 -0.00025 0.00004 0.00063 0.00067 2.74252 R46 2.06397 0.00002 0.00000 -0.00003 -0.00003 2.06394 R47 2.06238 0.00006 -0.00001 0.00001 0.00000 2.06238 R48 2.05673 0.00000 0.00000 -0.00006 -0.00007 2.05666 R49 2.90298 0.00043 0.00003 0.00234 0.00237 2.90534 R50 2.07656 0.00020 0.00001 0.00060 0.00061 2.07717 R51 2.70160 0.00047 -0.00010 -0.00200 -0.00210 2.69950 R52 2.89815 -0.00065 0.00001 -0.00148 -0.00147 2.89669 R53 2.91883 0.00157 -0.00022 0.00331 0.00309 2.92192 R54 2.06911 -0.00044 0.00002 -0.00062 -0.00060 2.06850 R55 2.69749 -0.00004 0.00034 0.00614 0.00649 2.70398 R56 2.65689 0.00227 -0.00035 -0.00263 -0.00298 2.65391 R57 2.90202 -0.00077 0.00013 -0.00114 -0.00102 2.90100 R58 2.07422 0.00040 -0.00002 0.00081 0.00078 2.07500 R59 2.68219 -0.00013 -0.00005 -0.00070 -0.00075 2.68144 R60 2.97264 0.00054 -0.00005 -0.00097 -0.00103 2.97160 R61 2.06511 -0.00008 0.00001 0.00006 0.00007 2.06518 R62 2.69841 0.00090 -0.00001 0.00192 0.00191 2.70032 R63 2.05481 -0.00010 0.00000 -0.00049 -0.00049 2.05432 R64 1.83564 -0.00137 0.00005 -0.00032 -0.00026 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0.00007 0.00018 0.00084 0.00102 -0.95202 D103 -1.44765 0.00055 0.00029 0.00358 0.00387 -1.44378 D104 0.53530 -0.00027 0.00037 -0.00423 -0.00387 0.53143 D105 2.65930 0.00001 0.00026 -0.00252 -0.00227 2.65703 D106 2.81919 0.00054 0.00019 0.00298 0.00317 2.82237 D107 -1.48105 -0.00029 0.00028 -0.00484 -0.00456 -1.48561 D108 0.64296 0.00000 0.00017 -0.00313 -0.00296 0.64000 D109 0.72218 0.00055 0.00017 0.00254 0.00270 0.72489 D110 2.70513 -0.00028 0.00025 -0.00528 -0.00503 2.70009 D111 -1.45405 0.00001 0.00014 -0.00357 -0.00343 -1.45748 D112 -1.25128 -0.00011 0.00003 0.00273 0.00275 -1.24852 D113 2.87807 0.00008 0.00011 0.00514 0.00526 2.88333 D114 0.82936 0.00005 0.00001 0.00420 0.00420 0.83356 D115 2.31109 0.00099 0.00047 0.02639 0.02688 2.33797 D116 -1.90421 0.00097 0.00047 0.02641 0.02686 -1.87735 D117 0.21463 0.00073 0.00054 0.03040 0.03094 0.24557 D118 3.11320 -0.00070 -0.00026 0.00345 0.00319 3.11640 D119 -0.03553 0.00032 -0.00091 0.02046 0.01956 -0.01597 D120 -0.74235 0.00096 0.00199 0.00451 0.00650 -0.73585 D121 -1.09670 0.00006 -0.00003 0.00351 0.00348 -1.09322 D122 1.01534 0.00005 0.00000 0.00374 0.00374 1.01909 D123 3.10283 0.00005 -0.00001 0.00398 0.00397 3.10681 D124 -2.94164 -0.00012 0.00004 0.00690 0.00694 -2.93470 D125 1.28831 -0.00008 0.00018 0.00331 0.00350 1.29181 D126 -0.83904 0.00008 0.00005 0.00431 0.00436 -0.83468 D127 1.26485 -0.00025 0.00010 0.00692 0.00703 1.27188 D128 -0.78838 -0.00022 0.00024 0.00334 0.00358 -0.78480 D129 -2.91574 -0.00006 0.00010 0.00434 0.00445 -2.91129 D130 -0.89044 -0.00002 -0.00022 -0.00084 -0.00107 -0.89150 D131 -2.94367 0.00002 -0.00008 -0.00443 -0.00451 -2.94818 D132 1.21216 0.00018 -0.00021 -0.00343 -0.00364 1.20852 D133 1.29094 0.00041 0.00003 0.00504 0.00506 1.29599 D134 -0.76288 0.00016 0.00012 0.00443 0.00456 -0.75832 D135 -2.82548 0.00069 0.00012 0.00234 0.00245 -2.82303 D136 2.84015 -0.00011 -0.00050 -0.02627 -0.02680 2.81336 D137 -0.35344 -0.00060 -0.00059 -0.03792 -0.03852 -0.39196 D138 -1.38083 0.00030 -0.00070 -0.03109 -0.03179 -1.41262 D139 1.70876 -0.00019 -0.00079 -0.04274 -0.04351 1.66525 D140 0.71435 -0.00001 -0.00061 -0.02722 -0.02782 0.68653 D141 -2.47924 -0.00050 -0.00070 -0.03887 -0.03955 -2.51879 D142 1.50479 -0.00024 0.00061 -0.01580 -0.01517 1.48962 D143 -0.57616 0.00000 0.00055 -0.01255 -0.01200 -0.58816 D144 -2.71247 -0.00005 0.00083 -0.01583 -0.01500 -2.72747 D145 -0.52639 -0.00009 0.00087 -0.00518 -0.00431 -0.53070 D146 -2.60734 0.00015 0.00080 -0.00194 -0.00114 -2.60848 D147 1.53955 0.00010 0.00108 -0.00522 -0.00414 1.53541 D148 -2.66599 -0.00031 0.00080 -0.01355 -0.01274 -2.67874 D149 1.53624 -0.00007 0.00073 -0.01031 -0.00957 1.52667 D150 -0.60006 -0.00011 0.00101 -0.01358 -0.01257 -0.61263 D151 -0.57211 -0.00031 -0.00066 -0.00417 -0.00481 -0.57692 D152 -2.66937 -0.00018 -0.00040 0.00311 0.00270 -2.66667 D153 1.50974 0.00075 -0.00083 0.00508 0.00426 1.51399 D154 -2.79512 -0.00034 -0.00550 -0.09245 -0.09794 -2.89305 D155 -0.69129 0.00013 -0.00569 -0.09071 -0.09640 -0.78768 D156 1.33764 -0.00035 -0.00558 -0.09582 -0.10141 1.23623 D157 0.93276 0.00017 -0.00054 0.01466 0.01412 0.94688 D158 3.03515 0.00013 -0.00037 0.01573 0.01535 3.05051 D159 -1.23325 -0.00009 -0.00041 0.01684 0.01642 -1.21683 D160 3.00869 0.00005 -0.00053 0.01124 0.01071 3.01939 D161 -1.17210 0.00001 -0.00036 0.01231 0.01194 -1.16016 D162 0.84267 -0.00021 -0.00041 0.01342 0.01301 0.85568 D163 -1.19096 0.00008 -0.00073 0.01186 0.01113 -1.17983 D164 0.91144 0.00004 -0.00057 0.01293 0.01237 0.92380 D165 2.92622 -0.00018 -0.00061 0.01404 0.01343 2.93965 D166 0.82049 -0.00008 -0.00070 -0.01113 -0.01182 0.80868 D167 2.93613 0.00023 -0.00051 -0.01308 -0.01360 2.92253 D168 -1.28882 0.00000 -0.00052 -0.01351 -0.01404 -1.30286 D169 -2.30836 -0.00013 0.00018 -0.01195 -0.01177 -2.32013 D170 -0.26674 0.00002 -0.00003 -0.01376 -0.01379 -0.28053 D171 1.85539 0.00002 0.00007 -0.01600 -0.01593 1.83946 D172 1.89440 -0.00016 0.00001 -0.01407 -0.01405 1.88035 D173 -2.34716 -0.00001 -0.00019 -0.01588 -0.01607 -2.36323 D174 -0.22503 -0.00002 -0.00009 -0.01813 -0.01822 -0.24325 D175 -0.15507 0.00002 0.00005 -0.01649 -0.01644 -0.17152 D176 1.88655 0.00017 -0.00016 -0.01830 -0.01846 1.86809 D177 -2.27450 0.00016 -0.00005 -0.02055 -0.02061 -2.29511 D178 1.61910 0.00019 0.00107 0.02593 0.02699 1.64609 D179 -0.55385 0.00010 0.00101 0.03124 0.03227 -0.52158 D180 -2.63733 0.00017 0.00103 0.02860 0.02964 -2.60769 D181 0.15238 -0.00025 0.00037 -0.00944 -0.00909 0.14329 D182 -2.93849 0.00024 0.00045 0.00214 0.00260 -2.93589 D183 -1.59516 0.00040 0.00011 0.05823 0.05835 -1.53682 D184 0.54168 0.00027 0.00027 0.06109 0.06134 0.60302 D185 2.62576 0.00011 0.00007 0.05409 0.05417 2.67993 Item Value Threshold Converged? Maximum Force 0.002266 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.323429 0.001800 NO RMS Displacement 0.053240 0.001200 NO Predicted change in Energy=-2.455423D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 01:26:47 2014, MaxMem= 1048576000 cpu: 1.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.030231 0.266879 1.714066 2 6 0 -3.137569 -0.916222 -0.196909 3 6 0 -4.100114 -0.031200 -0.997140 4 6 0 -5.458360 0.015857 -0.278386 5 6 0 -5.232198 0.453501 1.144437 6 1 0 -4.248040 -0.474679 -1.990520 7 1 0 -6.078083 0.759821 -0.790764 8 1 0 -5.995533 1.027828 1.656925 9 1 0 -3.461376 -1.959554 -0.171870 10 8 0 -3.004157 -0.429011 1.144482 11 8 0 -1.812459 -0.791144 -0.655810 12 8 0 -3.601160 1.298787 -1.082879 13 1 0 -2.901504 1.324819 -1.760460 14 8 0 -6.098275 -1.257345 -0.406433 15 1 0 -6.158448 -1.661193 0.472069 16 6 0 -3.510736 1.023703 2.911267 17 8 0 -4.234604 1.139695 4.021818 18 8 0 -2.435041 1.587998 2.822664 19 6 0 -5.379550 0.317352 4.315643 20 1 0 -5.355877 0.153582 5.393467 21 1 0 -6.294610 0.851972 4.047450 22 1 0 -5.333581 -0.638346 3.789603 23 6 0 -0.099492 -0.836785 -2.231066 24 6 0 0.977537 -1.211313 -0.089299 25 6 0 0.811541 -2.680626 -0.504921 26 6 0 -0.631772 -2.940022 -1.019354 27 6 0 -1.254430 -1.662367 -1.635153 28 1 0 0.512590 -1.468215 -2.879923 29 1 0 0.969609 -3.294571 0.395832 30 1 0 -0.533623 -3.681379 -1.824463 31 1 0 -1.996895 -1.930325 -2.396655 32 1 0 0.299624 -1.006011 0.748416 33 8 0 0.683298 -0.312142 -1.153162 34 8 0 2.281403 -0.967959 0.412027 35 8 0 1.701389 -3.035285 -1.543198 36 1 0 2.620736 -2.984759 -1.196857 37 8 0 -1.514283 -3.382500 -0.003408 38 1 0 -1.276766 -4.292466 0.234195 39 6 0 -0.602299 0.368539 -3.026645 40 8 0 -0.412280 0.177518 -4.325692 41 8 0 -1.116670 1.364654 -2.540187 42 6 0 -0.870445 1.226421 -5.217939 43 1 0 -1.953684 1.339160 -5.135706 44 1 0 -0.379405 2.167908 -4.965841 45 1 0 -0.590022 0.892074 -6.214963 46 6 0 3.852953 0.802027 0.723484 47 6 0 5.954386 -0.297022 0.880757 48 6 0 5.743126 -0.548095 -0.630239 49 6 0 4.334097 -1.093700 -0.901564 50 6 0 3.222659 -0.160099 -0.296697 51 1 0 4.413846 1.566002 0.166745 52 1 0 6.478427 -1.294155 -0.959513 53 1 0 4.207966 -1.163052 -1.984888 54 1 0 2.728000 0.404474 -1.083053 55 1 0 6.277913 -1.214480 1.382512 56 8 0 4.741844 0.053847 1.554602 57 8 0 6.924839 0.713172 0.980934 58 1 0 7.256016 0.751148 1.893179 59 8 0 5.857509 0.645851 -1.388427 60 1 0 6.655549 1.103815 -1.074743 61 8 0 4.225507 -2.425591 -0.395435 62 1 0 3.850242 -2.350338 0.500201 63 6 0 2.792908 1.547110 1.542519 64 8 0 3.101545 2.127810 2.697970 65 8 0 1.657741 1.676791 1.113581 66 6 0 4.439521 2.276145 3.218333 67 1 0 4.709870 1.394513 3.800420 68 1 0 5.166753 2.439229 2.421407 69 1 0 4.390012 3.154448 3.863258 70 19 0 -0.908305 1.654023 0.514846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1319710 0.0566837 0.0482527 Leave Link 202 at Thu Oct 23 01:26:47 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5883.4184597671 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 23 01:26:47 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.78D-04 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 Thu Oct 23 01:26:48 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 Thu Oct 23 01:26:48 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_input0081-185347/Gau-62841.chk" B after Tr= 0.005246 0.004749 -0.014254 Rot= 0.999999 0.001303 0.000081 -0.000060 Ang= 0.15 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -2771.82950478845 Leave Link 401 at Thu Oct 23 01:27:00 2014, MaxMem= 1048576000 cpu: 91.9 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.99374302309 DIIS: error= 1.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99374302309 IErMin= 1 ErrMin= 1.62D-03 ErrMax= 1.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-03 BMatP= 4.89D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.910 Goal= None Shift= 0.000 GapD= 0.910 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.74D-04 MaxDP=9.76D-03 OVMax= 1.42D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.74D-04 CP: 1.00D+00 E= -2772.00287022249 Delta-E= -0.009127199410 Rises=F Damp=F DIIS: error= 2.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00287022249 IErMin= 2 ErrMin= 2.08D-04 ErrMax= 2.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 4.89D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03 Coeff-Com: -0.560D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.559D-01 0.106D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=3.73D-05 MaxDP=2.03D-03 DE=-9.13D-03 OVMax= 2.84D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.54D-05 CP: 1.00D+00 1.07D+00 E= -2772.00286217641 Delta-E= 0.000008046081 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00287022249 IErMin= 2 ErrMin= 2.08D-04 ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-04 BMatP= 1.02D-04 IDIUse=3 WtCom= 3.87D-01 WtEn= 6.13D-01 Coeff-Com: -0.487D-01 0.650D+00 0.399D+00 Coeff-En: 0.000D+00 0.519D+00 0.481D+00 Coeff: -0.189D-01 0.570D+00 0.449D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.43D-05 MaxDP=2.25D-03 DE= 8.05D-06 OVMax= 2.94D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 1.09D+00 4.03D-01 E= -2772.00299201595 Delta-E= -0.000129839536 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00299201595 IErMin= 4 ErrMin= 1.16D-04 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-05 BMatP= 1.02D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: -0.194D-01 0.215D+00 0.298D+00 0.506D+00 Coeff-En: 0.000D+00 0.000D+00 0.152D+00 0.848D+00 Coeff: -0.194D-01 0.215D+00 0.298D+00 0.506D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.18D-06 MaxDP=8.32D-04 DE=-1.30D-04 OVMax= 1.21D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.21D-06 CP: 1.00D+00 1.09D+00 5.09D-01 6.16D-01 E= -2772.00301387861 Delta-E= -0.000021862663 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00301387861 IErMin= 5 ErrMin= 3.27D-05 ErrMax= 3.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-06 BMatP= 3.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-02 0.632D-01 0.145D+00 0.323D+00 0.475D+00 Coeff: -0.677D-02 0.632D-01 0.145D+00 0.323D+00 0.475D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=1.56D-04 DE=-2.19D-05 OVMax= 2.73D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.00D+00 1.09D+00 5.27D-01 6.80D-01 6.26D-01 E= -2772.00301552625 Delta-E= -0.000001647637 Rises=F Damp=F DIIS: error= 7.78D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00301552625 IErMin= 6 ErrMin= 7.78D-06 ErrMax= 7.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 2.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-03 0.429D-03 0.304D-01 0.894D-01 0.227D+00 0.653D+00 Coeff: -0.620D-03 0.429D-03 0.304D-01 0.894D-01 0.227D+00 0.653D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.18D-07 MaxDP=4.30D-05 DE=-1.65D-06 OVMax= 1.08D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.45D-07 CP: 1.00D+00 1.09D+00 5.30D-01 6.91D-01 6.64D-01 CP: 7.08D-01 E= -2772.00301559109 Delta-E= -0.000000064836 Rises=F Damp=F DIIS: error= 3.38D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00301559109 IErMin= 7 ErrMin= 3.38D-06 ErrMax= 3.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-03-0.740D-02 0.205D-02 0.184D-01 0.868D-01 0.408D+00 Coeff-Com: 0.492D+00 Coeff: 0.408D-03-0.740D-02 0.205D-02 0.184D-01 0.868D-01 0.408D+00 Coeff: 0.492D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.87D-07 MaxDP=2.90D-05 DE=-6.48D-08 OVMax= 6.48D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.61D-07 CP: 1.00D+00 1.09D+00 5.31D-01 6.92D-01 6.76D-01 CP: 7.79D-01 5.20D-01 E= -2772.00301561483 Delta-E= -0.000000023741 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00301561483 IErMin= 8 ErrMin= 1.23D-06 ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-09 BMatP= 2.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-03-0.451D-02-0.148D-02 0.302D-02 0.313D-01 0.185D+00 Coeff-Com: 0.297D+00 0.490D+00 Coeff: 0.297D-03-0.451D-02-0.148D-02 0.302D-02 0.313D-01 0.185D+00 Coeff: 0.297D+00 0.490D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.44D-08 MaxDP=9.27D-06 DE=-2.37D-08 OVMax= 2.37D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.16D-08 CP: 1.00D+00 1.09D+00 5.30D-01 6.93D-01 6.79D-01 CP: 7.85D-01 6.00D-01 6.41D-01 E= -2772.00301561707 Delta-E= -0.000000002241 Rises=F Damp=F DIIS: error= 3.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00301561707 IErMin= 9 ErrMin= 3.05D-07 ErrMax= 3.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 2.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.851D-04-0.109D-02-0.114D-02-0.168D-02 0.109D-02 0.264D-01 Coeff-Com: 0.722D-01 0.273D+00 0.631D+00 Coeff: 0.851D-04-0.109D-02-0.114D-02-0.168D-02 0.109D-02 0.264D-01 Coeff: 0.722D-01 0.273D+00 0.631D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.96D-08 MaxDP=2.13D-06 DE=-2.24D-09 OVMax= 3.95D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.06D-08 CP: 1.00D+00 1.09D+00 5.30D-01 6.93D-01 6.79D-01 CP: 7.91D-01 6.04D-01 7.23D-01 7.80D-01 E= -2772.00301561752 Delta-E= -0.000000000455 Rises=F Damp=F DIIS: error= 7.66D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00301561752 IErMin=10 ErrMin= 7.66D-08 ErrMax= 7.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-11 BMatP= 2.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-04-0.119D-03-0.431D-03-0.114D-02-0.243D-02-0.423D-02 Coeff-Com: 0.840D-02 0.957D-01 0.324D+00 0.581D+00 Coeff: 0.152D-04-0.119D-03-0.431D-03-0.114D-02-0.243D-02-0.423D-02 Coeff: 0.840D-02 0.957D-01 0.324D+00 0.581D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.77D-09 MaxDP=8.89D-07 DE=-4.55D-10 OVMax= 1.12D-06 SCF Done: E(RB3LYP) = -2772.00301562 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0072 KE= 2.752192857801D+03 PE=-1.824859794114D+04 EE= 6.840983607950D+03 Leave Link 502 at Thu Oct 23 01:29:46 2014, MaxMem= 1048576000 cpu: 1327.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 01:29:47 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 Thu Oct 23 01:29:47 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 01:30:37 2014, MaxMem= 1048576000 cpu: 403.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.47492790D-01-3.25646312D-01 4.44493195D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389845 -0.000455681 -0.000067501 2 6 -0.000848983 -0.000669310 -0.000144661 3 6 0.001037886 0.000775300 -0.000242945 4 6 -0.000319721 0.000546502 0.000437721 5 6 -0.000193704 -0.000069564 -0.000146797 6 1 -0.000163390 -0.000237335 0.000005937 7 1 -0.000042248 0.000039572 0.000077391 8 1 0.000224825 0.000079883 -0.000015757 9 1 0.000147726 0.000154786 -0.000010909 10 8 -0.000121641 0.000934901 0.000823201 11 8 0.000044720 0.000546925 0.000054913 12 8 -0.000580722 -0.001055947 0.000179541 13 1 0.000279566 -0.000218267 -0.000353805 14 8 0.000781919 -0.000467300 -0.000307326 15 1 -0.000464984 0.000267675 0.000112951 16 6 -0.000659166 -0.000745152 -0.000277171 17 8 0.000663746 0.000688794 0.000336817 18 8 0.000009639 0.000238691 0.000094697 19 6 -0.000773947 -0.000603856 0.000033341 20 1 0.000056359 0.000165901 -0.000013813 21 1 0.000064458 -0.000118405 0.000119725 22 1 0.000012773 0.000108488 0.000076062 23 6 0.001138429 0.000851188 -0.000484468 24 6 0.001047959 0.000415496 0.000251520 25 6 -0.000088033 -0.000199461 -0.000140351 26 6 -0.000470526 0.000160415 -0.000246051 27 6 -0.000303257 -0.000839878 0.000339076 28 1 -0.000146866 -0.000059288 0.000011825 29 1 -0.000000590 0.000130833 0.000024886 30 1 -0.000009432 0.000054075 -0.000001339 31 1 -0.000139400 0.000168074 0.000035829 32 1 0.000082939 0.000088072 -0.000230101 33 8 -0.000843702 -0.000135656 -0.000615141 34 8 -0.000236343 -0.000775418 0.000348692 35 8 0.000110087 0.000082762 0.000261480 36 1 0.000247407 0.000106981 -0.000095358 37 8 0.000065723 0.000126016 -0.000088164 38 1 0.000002751 -0.000069553 0.000005051 39 6 0.002362462 -0.000739692 0.000798393 40 8 -0.001625356 0.001016093 -0.000624346 41 8 0.000157091 -0.000115870 -0.000168885 42 6 0.000007679 -0.000641600 0.000402645 43 1 -0.000008569 0.000116506 -0.000044183 44 1 0.000033115 0.000068873 -0.000049998 45 1 -0.000009526 0.000107239 -0.000054851 46 6 -0.000914228 0.000542157 -0.000937147 47 6 -0.001662122 -0.001792511 0.001182703 48 6 -0.000840618 -0.000143725 -0.000917464 49 6 0.000900339 0.000412998 0.000180050 50 6 -0.000335611 0.000203994 0.000079298 51 1 -0.000073005 -0.000014892 0.000086015 52 1 0.000121316 -0.000149040 0.000114252 53 1 -0.000100233 -0.000041013 0.000088935 54 1 0.000000168 -0.000053032 0.000069818 55 1 0.000368621 0.000220283 -0.000064243 56 8 0.001288876 0.000020932 -0.000397115 57 8 0.000463532 0.001577610 0.000957330 58 1 -0.000160885 -0.000538536 -0.001230605 59 8 -0.000189228 0.000178995 0.000138180 60 1 0.000823627 0.000275073 0.000086122 61 8 -0.000576458 -0.000496863 0.000174788 62 1 0.000082412 -0.000057476 0.000129320 63 6 -0.000027436 -0.000499035 0.000171152 64 8 -0.000372545 0.000354120 -0.000196748 65 8 0.000495339 0.000297175 -0.000023107 66 6 0.000532655 0.000227287 0.000369420 67 1 0.000144280 -0.000128448 -0.000196771 68 1 -0.000095730 -0.000020647 0.000087234 69 1 -0.000164093 -0.000118543 -0.000005324 70 19 -0.000627972 -0.000079669 -0.000353866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002362462 RMS 0.000507213 Leave Link 716 at Thu Oct 23 01:30:38 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002336531 RMS 0.000372470 Search for a local minimum. Step number 51 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37247D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 49 50 51 DE= -1.82D-04 DEPred=-2.46D-04 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 4.7299D+00 8.8416D-01 Trust test= 7.43D-01 RLast= 2.95D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 0 1 1 0 1 0 1 1 1 1 1 1 1 0 0 1 ITU= 1 1 1 0 1 1 1 0 0 -1 1 0 1 0 0 -1 0 1 1 1 ITU= 1 1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00169 0.00282 0.00327 0.00357 0.00475 Eigenvalues --- 0.00617 0.00706 0.00815 0.00862 0.00918 Eigenvalues --- 0.00975 0.01062 0.01253 0.01439 0.01485 Eigenvalues --- 0.01515 0.01543 0.01579 0.01598 0.01665 Eigenvalues --- 0.01734 0.01797 0.01874 0.01938 0.02264 Eigenvalues --- 0.02409 0.02484 0.02555 0.02732 0.02961 Eigenvalues --- 0.03264 0.03401 0.03620 0.03957 0.04252 Eigenvalues --- 0.04343 0.04539 0.04556 0.04648 0.04666 Eigenvalues --- 0.04737 0.04879 0.04990 0.05079 0.05206 Eigenvalues --- 0.05238 0.05483 0.05562 0.05724 0.05814 Eigenvalues --- 0.05956 0.06052 0.06263 0.06360 0.06474 Eigenvalues --- 0.06569 0.06683 0.06699 0.06904 0.06986 Eigenvalues --- 0.07125 0.07292 0.07334 0.07468 0.07611 Eigenvalues --- 0.07715 0.07988 0.08681 0.08798 0.09258 Eigenvalues --- 0.09564 0.09811 0.10141 0.10230 0.10379 Eigenvalues --- 0.10442 0.10631 0.10712 0.10831 0.10917 Eigenvalues --- 0.11190 0.11980 0.12661 0.12812 0.14518 Eigenvalues --- 0.15111 0.15197 0.15439 0.15646 0.15725 Eigenvalues --- 0.15896 0.15926 0.15968 0.15997 0.16003 Eigenvalues --- 0.16010 0.16017 0.16020 0.16063 0.16261 Eigenvalues --- 0.16372 0.16566 0.16860 0.17318 0.17514 Eigenvalues --- 0.17862 0.18055 0.18206 0.18451 0.19513 Eigenvalues --- 0.19953 0.20414 0.21285 0.21658 0.22074 Eigenvalues --- 0.22517 0.22627 0.23944 0.24132 0.24359 Eigenvalues --- 0.24644 0.24874 0.25065 0.25458 0.25807 Eigenvalues --- 0.26159 0.26400 0.26593 0.26929 0.27210 Eigenvalues --- 0.27353 0.27661 0.28232 0.29030 0.29596 Eigenvalues --- 0.30265 0.30717 0.30835 0.31185 0.31427 Eigenvalues --- 0.31537 0.31569 0.31648 0.31742 0.31773 Eigenvalues --- 0.31867 0.31936 0.31984 0.32089 0.32270 Eigenvalues --- 0.32667 0.33124 0.33929 0.34002 0.34004 Eigenvalues --- 0.34088 0.34174 0.34216 0.34232 0.34339 Eigenvalues --- 0.34395 0.34405 0.34915 0.35795 0.38840 Eigenvalues --- 0.39015 0.40704 0.40792 0.41566 0.42141 Eigenvalues --- 0.42557 0.42691 0.42837 0.43534 0.43692 Eigenvalues --- 0.44044 0.44551 0.44737 0.45017 0.45218 Eigenvalues --- 0.45634 0.45838 0.47186 0.47982 0.49819 Eigenvalues --- 0.52034 0.52775 0.55463 0.56288 0.56614 Eigenvalues --- 0.57406 0.57627 0.57726 0.57992 0.58107 Eigenvalues --- 0.58581 0.66203 0.72977 0.93947 0.95398 Eigenvalues --- 0.98421 1.02297 2.46062 2.67633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 RFO step: Lambda=-7.39518391D-05. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 6.06D-04 SmlDif= 1.00D-05 RMS Error= 0.7648662527D-03 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.78553 0.32527 -0.11080 Iteration 1 RMS(Cart)= 0.01565943 RMS(Int)= 0.00015812 Iteration 2 RMS(Cart)= 0.00022626 RMS(Int)= 0.00001676 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001676 ITry= 1 IFail=0 DXMaxC= 9.49D-02 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53817 0.00004 -0.00010 -0.00001 -0.00011 2.53806 R2 2.57829 0.00009 0.00009 -0.00087 -0.00078 2.57751 R3 2.85089 -0.00005 -0.00008 0.00035 0.00027 2.85115 R4 2.89697 -0.00060 0.00048 -0.00179 -0.00131 2.89567 R5 2.06493 -0.00019 0.00003 -0.00010 -0.00007 2.06486 R6 2.70865 0.00118 0.00011 0.00000 0.00010 2.70875 R7 2.66053 0.00075 0.00037 0.00020 0.00057 2.66109 R8 2.90530 0.00013 0.00005 0.00116 0.00122 2.90652 R9 2.07471 0.00011 0.00012 0.00034 0.00046 2.07516 R10 2.68924 -0.00128 -0.00020 -0.00208 -0.00228 2.68696 R11 2.84534 -0.00022 0.00003 -0.00038 -0.00034 2.84500 R12 2.07015 0.00002 0.00002 0.00022 0.00024 2.07039 R13 2.70365 0.00005 -0.00001 -0.00030 -0.00031 2.70334 R14 2.04857 -0.00012 -0.00006 -0.00002 -0.00008 2.04849 R15 2.69214 0.00068 0.00029 -0.00007 0.00023 2.69236 R16 1.84121 0.00044 0.00011 0.00020 0.00032 1.84153 R17 1.83067 0.00002 -0.00002 -0.00010 -0.00013 1.83055 R18 2.51466 0.00047 0.00023 -0.00040 -0.00017 2.51449 R19 2.30159 0.00011 -0.00010 0.00034 0.00024 2.30183 R20 2.72113 0.00080 0.00012 -0.00003 0.00010 2.72123 R21 2.06066 -0.00004 0.00001 -0.00012 -0.00011 2.06055 R22 2.06584 -0.00014 0.00002 -0.00033 -0.00031 2.06553 R23 2.06334 -0.00013 0.00001 0.00005 0.00006 2.06340 R24 2.90955 0.00141 0.00025 0.00199 0.00224 2.91179 R25 2.06522 -0.00006 0.00002 -0.00018 -0.00016 2.06506 R26 2.70560 -0.00023 0.00009 -0.00089 -0.00080 2.70480 R27 2.88984 -0.00025 -0.00029 -0.00060 -0.00089 2.88895 R28 2.90255 -0.00016 0.00026 -0.00036 -0.00010 2.90245 R29 2.07309 -0.00021 -0.00007 -0.00024 -0.00032 2.07278 R30 2.69038 0.00046 0.00021 -0.00030 -0.00009 2.69029 R31 2.67956 -0.00047 -0.00013 -0.00003 -0.00016 2.67940 R32 2.93673 0.00011 -0.00007 0.00104 0.00097 2.93770 R33 2.08151 -0.00005 -0.00002 0.00005 0.00003 2.08154 R34 2.66956 0.00005 -0.00001 -0.00020 -0.00022 2.66934 R35 2.92713 -0.00049 0.00012 -0.00095 -0.00083 2.92631 R36 2.07650 -0.00004 0.00005 -0.00009 -0.00004 2.07646 R37 2.67699 -0.00012 0.00007 -0.00049 -0.00042 2.67657 R38 2.07263 0.00003 0.00001 -0.00015 -0.00014 2.07249 R39 2.69966 -0.00007 -0.00039 0.00032 -0.00007 2.69959 R40 1.85896 0.00020 -0.00019 0.00066 0.00047 1.85943 R41 1.83304 0.00007 -0.00004 0.00000 -0.00004 1.83301 R42 2.50709 0.00004 -0.00018 0.00057 0.00039 2.50748 R43 2.30938 -0.00023 0.00017 -0.00026 -0.00010 2.30929 R44 7.14313 -0.00031 0.00496 -0.02831 -0.02336 7.11978 R45 2.74252 -0.00041 -0.00003 -0.00071 -0.00074 2.74178 R46 2.06394 0.00002 -0.00001 0.00001 0.00000 2.06394 R47 2.06238 0.00007 -0.00002 0.00021 0.00019 2.06256 R48 2.05666 0.00001 0.00001 0.00004 0.00005 2.05671 R49 2.90534 0.00005 -0.00042 0.00027 -0.00015 2.90519 R50 2.07717 -0.00009 -0.00010 0.00015 0.00005 2.07722 R51 2.69950 0.00071 0.00016 0.00078 0.00095 2.70045 R52 2.89669 -0.00020 0.00035 -0.00039 -0.00004 2.89665 R53 2.92192 0.00004 -0.00129 0.00278 0.00148 2.92340 R54 2.06850 -0.00010 0.00019 -0.00069 -0.00051 2.06799 R55 2.70398 -0.00085 -0.00044 -0.00035 -0.00080 2.70319 R56 2.65391 0.00093 -0.00036 0.00268 0.00231 2.65622 R57 2.90100 -0.00046 0.00057 -0.00158 -0.00100 2.90000 R58 2.07500 0.00015 -0.00024 0.00094 0.00070 2.07570 R59 2.68144 0.00031 0.00001 -0.00028 -0.00027 2.68117 R60 2.97160 0.00007 0.00007 -0.00008 0.00000 2.97160 R61 2.06518 -0.00007 0.00002 -0.00023 -0.00021 2.06497 R62 2.70032 0.00067 -0.00044 0.00235 0.00192 2.70224 R63 2.05432 -0.00008 0.00009 -0.00042 -0.00033 2.05399 R64 1.83538 -0.00123 0.00021 -0.00197 -0.00176 1.83362 R65 1.83702 0.00083 -0.00036 0.00182 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-0.00196 -0.00167 -0.95369 D103 -1.44378 -0.00061 -0.00002 0.00410 0.00409 -1.43970 D104 0.53143 0.00019 0.00189 0.00291 0.00479 0.53622 D105 2.65703 0.00003 0.00122 0.00352 0.00473 2.66177 D106 2.82237 -0.00057 -0.00013 0.00326 0.00313 2.82550 D107 -1.48561 0.00022 0.00177 0.00207 0.00384 -1.48177 D108 0.64000 0.00006 0.00110 0.00267 0.00378 0.64378 D109 0.72489 -0.00054 -0.00010 0.00280 0.00270 0.72758 D110 2.70009 0.00025 0.00180 0.00161 0.00341 2.70350 D111 -1.45748 0.00009 0.00113 0.00222 0.00334 -1.45414 D112 -1.24852 0.00005 -0.00051 0.00003 -0.00048 -1.24900 D113 2.88333 -0.00005 -0.00081 0.00196 0.00115 2.88448 D114 0.83356 -0.00004 -0.00088 0.00164 0.00076 0.83432 D115 2.33797 0.00085 -0.00443 0.00912 0.00469 2.34266 D116 -1.87735 0.00078 -0.00442 0.00926 0.00484 -1.87251 D117 0.24557 0.00031 -0.00510 0.01073 0.00563 0.25120 D118 3.11640 -0.00052 -0.00142 -0.00372 -0.00514 3.11126 D119 -0.01597 -0.00043 -0.00678 -0.00344 -0.01015 -0.02612 D120 -0.73585 0.00088 0.00424 0.00643 0.01060 -0.72525 D121 -1.09322 0.00007 -0.00082 0.00772 0.00690 -1.08632 D122 1.01909 0.00005 -0.00080 0.00770 0.00690 1.02599 D123 3.10681 -0.00002 -0.00088 0.00712 0.00625 3.11305 D124 -2.93470 -0.00061 -0.00137 0.00529 0.00392 -2.93078 D125 1.29181 0.00018 -0.00023 0.00630 0.00607 1.29788 D126 -0.83468 0.00007 -0.00080 0.00449 0.00369 -0.83099 D127 1.27188 -0.00054 -0.00123 0.00435 0.00312 1.27500 D128 -0.78480 0.00026 -0.00009 0.00536 0.00526 -0.77954 D129 -2.91129 0.00014 -0.00067 0.00355 0.00288 -2.90840 D130 -0.89150 -0.00048 -0.00039 0.00240 0.00200 -0.88950 D131 -2.94818 0.00031 0.00075 0.00341 0.00415 -2.94403 D132 1.20852 0.00020 0.00017 0.00160 0.00177 1.21029 D133 1.29599 -0.00039 -0.00100 0.00038 -0.00063 1.29536 D134 -0.75832 -0.00015 -0.00063 -0.00118 -0.00181 -0.76013 D135 -2.82303 0.00023 -0.00019 -0.00140 -0.00160 -2.82463 D136 2.81336 -0.00018 0.00432 -0.02071 -0.01639 2.79697 D137 -0.39196 -0.00032 0.00659 -0.02519 -0.01860 -0.41056 D138 -1.41262 0.00005 0.00482 -0.02131 -0.01649 -1.42911 D139 1.66525 -0.00008 0.00710 -0.02579 -0.01870 1.64655 D140 0.68653 -0.00005 0.00423 -0.01962 -0.01540 0.67113 D141 -2.51879 -0.00019 0.00650 -0.02410 -0.01760 -2.53640 D142 1.48962 0.00011 0.00499 0.00877 0.01376 1.50338 D143 -0.58816 0.00024 0.00414 0.01228 0.01641 -0.57175 D144 -2.72747 0.00051 0.00557 0.01511 0.02067 -2.70679 D145 -0.53070 -0.00024 0.00337 0.00638 0.00975 -0.52094 D146 -2.60848 -0.00011 0.00252 0.00989 0.01241 -2.59607 D147 1.53541 0.00016 0.00395 0.01272 0.01667 1.55207 D148 -2.67874 0.00004 0.00498 0.00939 0.01437 -2.66437 D149 1.52667 0.00016 0.00413 0.01290 0.01703 1.54369 D150 -0.61263 0.00043 0.00556 0.01573 0.02128 -0.59135 D151 -0.57692 0.00033 -0.00083 -0.00683 -0.00767 -0.58459 D152 -2.66667 0.00004 -0.00171 -0.00823 -0.00994 -2.67661 D153 1.51399 -0.00014 -0.00326 -0.00584 -0.00909 1.50490 D154 -2.89305 0.00028 0.00545 0.03929 0.04473 -2.84833 D155 -0.78768 0.00021 0.00458 0.04097 0.04554 -0.74214 D156 1.23623 0.00044 0.00597 0.04007 0.04606 1.28229 D157 0.94688 -0.00004 -0.00455 -0.00109 -0.00565 0.94122 D158 3.05051 0.00000 -0.00434 0.00144 -0.00290 3.04761 D159 -1.21683 0.00012 -0.00469 0.00084 -0.00385 -1.22068 D160 3.01939 -0.00013 -0.00380 -0.00450 -0.00831 3.01108 D161 -1.16016 -0.00008 -0.00359 -0.00197 -0.00556 -1.16572 D162 0.85568 0.00003 -0.00394 -0.00257 -0.00651 0.84917 D163 -1.17983 0.00014 -0.00446 -0.00323 -0.00770 -1.18753 D164 0.92380 0.00019 -0.00425 -0.00069 -0.00494 0.91886 D165 2.93965 0.00030 -0.00460 -0.00129 -0.00589 2.93375 D166 0.80868 0.00015 0.00057 -0.02262 -0.02205 0.78663 D167 2.92253 -0.00003 0.00148 -0.02021 -0.01873 2.90380 D168 -1.30286 0.00033 0.00153 -0.01932 -0.01779 -1.32065 D169 -2.32013 -0.00030 0.00303 -0.00219 0.00084 -2.31929 D170 -0.28053 0.00024 0.00288 -0.00430 -0.00143 -0.28195 D171 1.83946 0.00019 0.00363 -0.00344 0.00019 1.83965 D172 1.88035 -0.00041 0.00305 -0.00597 -0.00293 1.87743 D173 -2.36323 0.00012 0.00290 -0.00808 -0.00519 -2.36842 D174 -0.24325 0.00008 0.00365 -0.00722 -0.00357 -0.24682 D175 -0.17152 -0.00013 0.00367 -0.00378 -0.00011 -0.17163 D176 1.86809 0.00040 0.00351 -0.00589 -0.00238 1.86571 D177 -2.29511 0.00035 0.00427 -0.00503 -0.00076 -2.29587 D178 1.64609 0.00004 -0.00275 0.00998 0.00724 1.65333 D179 -0.52158 -0.00032 -0.00406 0.01001 0.00595 -0.51563 D180 -2.60769 0.00007 -0.00343 0.01140 0.00797 -2.59972 D181 0.14329 0.00007 0.00299 0.00013 0.00313 0.14642 D182 -2.93589 0.00020 0.00071 0.00460 0.00530 -2.93058 D183 -1.53682 0.00032 -0.01220 0.04249 0.03029 -1.50653 D184 0.60302 0.00019 -0.01239 0.04252 0.03014 0.63316 D185 2.67993 0.00022 -0.01142 0.03956 0.02813 2.70806 Item Value Threshold Converged? Maximum Force 0.002337 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.094939 0.001800 NO RMS Displacement 0.015674 0.001200 NO Predicted change in Energy=-1.120939D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 01:30:38 2014, MaxMem= 1048576000 cpu: 2.0 (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 -4.022375 0.275739 1.713604 2 6 0 -3.128949 -0.912489 -0.192241 3 6 0 -4.099224 -0.042552 -0.998334 4 6 0 -5.455166 0.005750 -0.273958 5 6 0 -5.227856 0.448070 1.147042 6 1 0 -4.251290 -0.501257 -1.984414 7 1 0 -6.077187 0.746953 -0.787821 8 1 0 -5.995235 1.015212 1.661399 9 1 0 -3.449742 -1.956240 -0.152029 10 8 0 -2.989198 -0.406805 1.141705 11 8 0 -1.805805 -0.790715 -0.658567 12 8 0 -3.609300 1.288029 -1.104468 13 1 0 -2.912410 1.309313 -1.785299 14 8 0 -6.092651 -1.269026 -0.396508 15 1 0 -6.160409 -1.664609 0.485123 16 6 0 -3.507442 1.039994 2.908229 17 8 0 -4.227463 1.153952 4.021379 18 8 0 -2.436274 1.612343 2.814840 19 6 0 -5.369120 0.328730 4.320137 20 1 0 -5.347401 0.178381 5.399898 21 1 0 -6.287058 0.853784 4.043686 22 1 0 -5.315783 -0.632890 3.805653 23 6 0 -0.098030 -0.839497 -2.241945 24 6 0 0.979254 -1.207238 -0.098784 25 6 0 0.815013 -2.678345 -0.508524 26 6 0 -0.628453 -2.940106 -1.022875 27 6 0 -1.251984 -1.663572 -1.639017 28 1 0 0.510246 -1.472074 -2.893118 29 1 0 0.972143 -3.287993 0.395328 30 1 0 -0.530272 -3.682418 -1.827070 31 1 0 -1.997692 -1.931858 -2.397119 32 1 0 0.297178 -0.998073 0.734365 33 8 0 0.688608 -0.313457 -1.168095 34 8 0 2.280127 -0.959598 0.407953 35 8 0 1.706675 -3.037307 -1.543605 36 1 0 2.625826 -2.983106 -1.196599 37 8 0 -1.510505 -3.380716 -0.006030 38 1 0 -1.272527 -4.290047 0.233458 39 6 0 -0.602940 0.367708 -3.032421 40 8 0 -0.416818 0.183774 -4.333265 41 8 0 -1.112228 1.364098 -2.541329 42 6 0 -0.884421 1.234141 -5.218227 43 1 0 -1.967027 1.345796 -5.126682 44 1 0 -0.392455 2.175726 -4.967881 45 1 0 -0.612155 0.903876 -6.218893 46 6 0 3.851249 0.808105 0.720967 47 6 0 5.953457 -0.292610 0.883214 48 6 0 5.745677 -0.554747 -0.627188 49 6 0 4.334634 -1.093265 -0.899200 50 6 0 3.224107 -0.154675 -0.300418 51 1 0 4.411926 1.573959 0.166541 52 1 0 6.476289 -1.310536 -0.945785 53 1 0 4.209371 -1.168309 -1.982133 54 1 0 2.732853 0.409471 -1.088972 55 1 0 6.282687 -1.204315 1.391123 56 8 0 4.739400 0.059092 1.552990 57 8 0 6.916874 0.726337 0.979781 58 1 0 7.276524 0.746848 1.880742 59 8 0 5.879728 0.631730 -1.393571 60 1 0 6.671919 1.090258 -1.063900 61 8 0 4.218434 -2.423088 -0.386499 62 1 0 3.835555 -2.341893 0.505468 63 6 0 2.787412 1.552048 1.536071 64 8 0 3.085332 2.118350 2.701550 65 8 0 1.659116 1.696363 1.093840 66 6 0 4.419382 2.254417 3.237079 67 1 0 4.693741 1.353256 3.786243 68 1 0 5.149677 2.453253 2.451146 69 1 0 4.357827 3.107756 3.913497 70 19 0 -0.904316 1.649340 0.497675 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1318230 0.0567501 0.0482792 Leave Link 202 at Thu Oct 23 01:30:38 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 5884.1518602689 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 23 01:30:38 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= 9.78D-04 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= 648 648 648 648 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 01:30:39 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 Thu Oct 23 01:30:40 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_input0081-185347/Gau-62841.chk" B after Tr= 0.001960 0.002696 -0.005278 Rot= 1.000000 0.000540 0.000052 -0.000029 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= -2771.82998968035 Leave Link 401 at Thu Oct 23 01:30:51 2014, MaxMem= 1048576000 cpu: 92.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00137345490 DIIS: error= 7.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00137345490 IErMin= 1 ErrMin= 7.71D-04 ErrMax= 7.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-04 BMatP= 9.34D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.910 Goal= None Shift= 0.000 RMSDP=7.80D-05 MaxDP=5.15D-03 OVMax= 5.76D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.80D-05 CP: 1.00D+00 E= -2772.00309263337 Delta-E= -0.001719178474 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00309263337 IErMin= 2 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 9.34D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: -0.440D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.440D-01 0.104D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=1.25D-03 DE=-1.72D-03 OVMax= 1.70D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.85D-05 CP: 1.00D+00 1.05D+00 E= -2772.00307980017 Delta-E= 0.000012833199 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00309263337 IErMin= 2 ErrMin= 1.29D-04 ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-05 BMatP= 2.59D-05 IDIUse=3 WtCom= 4.31D-01 WtEn= 5.69D-01 Coeff-Com: -0.502D-01 0.659D+00 0.391D+00 Coeff-En: 0.000D+00 0.599D+00 0.401D+00 Coeff: -0.216D-01 0.625D+00 0.397D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=1.07D-03 DE= 1.28D-05 OVMax= 1.57D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.55D-06 CP: 1.00D+00 1.08D+00 4.42D-01 E= -2772.00312266263 Delta-E= -0.000042862463 Rises=F Damp=F DIIS: error= 4.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00312266263 IErMin= 4 ErrMin= 4.35D-05 ErrMax= 4.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 2.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-01 0.238D+00 0.218D+00 0.565D+00 Coeff: -0.214D-01 0.238D+00 0.218D+00 0.565D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.57D-06 MaxDP=3.53D-04 DE=-4.29D-05 OVMax= 5.59D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.93D-06 CP: 1.00D+00 1.08D+00 4.90D-01 6.91D-01 E= -2772.00312418091 Delta-E= -0.000001518281 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00312418091 IErMin= 5 ErrMin= 2.42D-05 ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-07 BMatP= 2.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-02 0.597D-01 0.859D-01 0.384D+00 0.477D+00 Coeff: -0.660D-02 0.597D-01 0.859D-01 0.384D+00 0.477D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=9.99D-07 MaxDP=1.12D-04 DE=-1.52D-06 OVMax= 2.02D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.24D-07 CP: 1.00D+00 1.08D+00 4.94D-01 7.81D-01 6.18D-01 E= -2772.00312462174 Delta-E= -0.000000440821 Rises=F Damp=F DIIS: error= 3.65D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00312462174 IErMin= 6 ErrMin= 3.65D-06 ErrMax= 3.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 5.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.681D-03 0.866D-03 0.150D-01 0.110D+00 0.206D+00 0.668D+00 Coeff: -0.681D-03 0.866D-03 0.150D-01 0.110D+00 0.206D+00 0.668D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.70D-07 MaxDP=2.08D-05 DE=-4.41D-07 OVMax= 4.14D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 1.08D+00 4.97D-01 7.97D-01 6.52D-01 CP: 7.08D-01 E= -2772.00312463133 Delta-E= -0.000000009597 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00312463133 IErMin= 7 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-09 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-03-0.599D-02 0.419D-03 0.293D-01 0.801D-01 0.426D+00 Coeff-Com: 0.470D+00 Coeff: 0.262D-03-0.599D-02 0.419D-03 0.293D-01 0.801D-01 0.426D+00 Coeff: 0.470D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=1.54D-05 DE=-9.60D-09 OVMax= 3.60D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.38D-08 CP: 1.00D+00 1.08D+00 4.98D-01 7.98D-01 6.58D-01 CP: 7.69D-01 4.89D-01 E= -2772.00312463613 Delta-E= -0.000000004798 Rises=F Damp=F DIIS: error= 4.78D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00312463613 IErMin= 8 ErrMin= 4.78D-07 ErrMax= 4.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-10 BMatP= 5.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-03-0.395D-02-0.176D-02 0.380D-02 0.229D-01 0.176D+00 Coeff-Com: 0.289D+00 0.513D+00 Coeff: 0.252D-03-0.395D-02-0.176D-02 0.380D-02 0.229D-01 0.176D+00 Coeff: 0.289D+00 0.513D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.21D-08 MaxDP=3.91D-06 DE=-4.80D-09 OVMax= 9.43D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.48D-08 CP: 1.00D+00 1.08D+00 4.97D-01 7.99D-01 6.60D-01 CP: 7.80D-01 5.72D-01 6.24D-01 E= -2772.00312463635 Delta-E= -0.000000000215 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00312463635 IErMin= 9 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-11 BMatP= 5.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.959D-04-0.130D-02-0.921D-03-0.150D-02 0.227D-02 0.402D-01 Coeff-Com: 0.947D-01 0.261D+00 0.606D+00 Coeff: 0.959D-04-0.130D-02-0.921D-03-0.150D-02 0.227D-02 0.402D-01 Coeff: 0.947D-01 0.261D+00 0.606D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.04D-06 DE=-2.15D-10 OVMax= 1.64D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.49D-09 CP: 1.00D+00 1.08D+00 4.97D-01 7.99D-01 6.61D-01 CP: 7.83D-01 5.79D-01 6.79D-01 7.44D-01 E= -2772.00312463669 Delta-E= -0.000000000347 Rises=F Damp=F DIIS: error= 5.21D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00312463669 IErMin=10 ErrMin= 5.21D-08 ErrMax= 5.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-12 BMatP= 3.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-04-0.187D-03-0.266D-03-0.128D-02-0.168D-02-0.218D-03 Coeff-Com: 0.157D-01 0.768D-01 0.341D+00 0.570D+00 Coeff: 0.193D-04-0.187D-03-0.266D-03-0.128D-02-0.168D-02-0.218D-03 Coeff: 0.157D-01 0.768D-01 0.341D+00 0.570D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=4.64D-09 MaxDP=5.11D-07 DE=-3.47D-10 OVMax= 5.07D-07 SCF Done: E(RB3LYP) = -2772.00312464 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0072 KE= 2.752193152687D+03 PE=-1.825003993708D+04 EE= 6.841691799491D+03 Leave Link 502 at Thu Oct 23 01:33:35 2014, MaxMem= 1048576000 cpu: 1304.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 01:33:35 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 Thu Oct 23 01:33:35 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 Thu Oct 23 01:34:26 2014, MaxMem= 1048576000 cpu: 400.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.44451718D-01-3.70219659D-01 4.71331579D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221366 -0.000024611 0.000255096 2 6 -0.000759147 -0.001138374 -0.000179656 3 6 0.000400161 0.000515885 -0.000292356 4 6 -0.000228867 0.000442325 0.000148076 5 6 -0.000108254 -0.000037241 -0.000296789 6 1 -0.000126019 -0.000087182 0.000027633 7 1 0.000022252 0.000108955 0.000118900 8 1 0.000136614 0.000049237 -0.000042515 9 1 0.000104929 0.000094785 0.000071247 10 8 -0.000009850 0.000489314 0.000551829 11 8 0.000042666 0.000774753 0.000005347 12 8 -0.000230444 -0.000691168 0.000004321 13 1 0.000264142 0.000023271 0.000140432 14 8 0.000774796 -0.000622444 -0.000172099 15 1 -0.000506502 0.000161552 0.000119676 16 6 0.000006092 -0.000367277 -0.000386797 17 8 0.000252441 0.000584832 0.000199388 18 8 -0.000034770 0.000081985 0.000025008 19 6 -0.000582338 -0.000677611 0.000148548 20 1 0.000014816 0.000048302 -0.000014323 21 1 0.000031174 0.000048868 0.000035082 22 1 0.000054915 0.000086573 0.000059387 23 6 0.000454672 0.000817446 0.000163212 24 6 0.000818148 0.000399835 0.000216255 25 6 0.000039678 -0.000332394 -0.000079658 26 6 -0.000155289 0.000379456 -0.000251360 27 6 -0.000288877 -0.000675462 0.000011530 28 1 -0.000066634 -0.000070386 -0.000037366 29 1 -0.000042619 0.000086260 0.000044483 30 1 0.000013096 0.000031365 0.000014230 31 1 -0.000163060 0.000093907 0.000010877 32 1 0.000091793 -0.000068063 -0.000073832 33 8 -0.000284709 -0.000167267 -0.000368680 34 8 -0.000725617 -0.000587709 0.000346207 35 8 -0.000128965 0.000190727 0.000103121 36 1 0.000097123 0.000039390 -0.000011693 37 8 0.000053769 -0.000080283 0.000001332 38 1 -0.000008983 -0.000101540 0.000034584 39 6 0.002769113 -0.000032565 -0.000145351 40 8 -0.001921458 0.000271441 -0.000428429 41 8 -0.000240470 -0.000311994 0.000165120 42 6 0.000263765 -0.000291533 0.000256004 43 1 -0.000016191 0.000039837 0.000012072 44 1 -0.000004974 0.000041602 -0.000044812 45 1 -0.000002677 0.000025152 -0.000019271 46 6 -0.000114163 -0.000109955 -0.001188569 47 6 -0.001588543 -0.000616590 0.001285589 48 6 0.000154445 0.000052865 -0.000626151 49 6 0.000516272 0.000235500 0.000191616 50 6 -0.000117759 0.000221986 -0.000001778 51 1 0.000175841 -0.000055784 -0.000017659 52 1 -0.000049507 -0.000125071 0.000151957 53 1 -0.000029053 0.000105982 -0.000022754 54 1 -0.000103432 -0.000107772 -0.000050796 55 1 0.000142075 0.000239524 0.000089060 56 8 0.000699742 -0.000269043 -0.000264684 57 8 0.000626135 0.000758987 -0.000125323 58 1 -0.000244762 -0.000372333 -0.000443970 59 8 -0.000745229 0.000328118 0.000517346 60 1 0.000321603 -0.000032082 -0.000202478 61 8 -0.000099810 -0.000219961 0.000005851 62 1 0.000146908 -0.000008094 0.000096558 63 6 0.000098388 0.000085413 0.000539803 64 8 -0.000066068 0.000064375 -0.000354466 65 8 0.000550518 -0.000165114 -0.000147190 66 6 0.000258321 0.000194269 0.000511034 67 1 0.000037099 0.000029687 -0.000132113 68 1 -0.000006764 -0.000049363 -0.000010396 69 1 -0.000044921 -0.000105933 0.000032059 70 19 -0.000808146 0.000358440 -0.000276556 ------------------------------------------------------------------- Cartesian Forces: Max 0.002769113 RMS 0.000414345 Leave Link 716 at Thu Oct 23 01:34:26 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002534317 RMS 0.000343366 Search for a local minimum. Step number 52 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34337D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 DE= -1.09D-04 DEPred=-1.12D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 4.7299D+00 4.4599D-01 Trust test= 9.73D-01 RLast= 1.49D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 0 1 1 0 1 0 1 1 1 1 1 1 1 0 0 ITU= 1 1 1 1 0 1 1 1 0 0 -1 1 0 1 0 0 -1 0 1 1 ITU= 1 1 1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00167 0.00282 0.00330 0.00380 0.00490 Eigenvalues --- 0.00621 0.00698 0.00807 0.00858 0.00921 Eigenvalues --- 0.00966 0.01061 0.01255 0.01428 0.01467 Eigenvalues --- 0.01505 0.01540 0.01552 0.01580 0.01660 Eigenvalues --- 0.01686 0.01794 0.01868 0.01965 0.02240 Eigenvalues --- 0.02408 0.02481 0.02559 0.02799 0.02952 Eigenvalues --- 0.03271 0.03408 0.03621 0.04010 0.04234 Eigenvalues --- 0.04300 0.04531 0.04546 0.04646 0.04687 Eigenvalues --- 0.04777 0.04893 0.04992 0.05083 0.05211 Eigenvalues --- 0.05245 0.05526 0.05551 0.05695 0.05829 Eigenvalues --- 0.05998 0.06049 0.06241 0.06339 0.06485 Eigenvalues --- 0.06544 0.06670 0.06696 0.06898 0.07013 Eigenvalues --- 0.07136 0.07309 0.07342 0.07365 0.07622 Eigenvalues --- 0.07727 0.08087 0.08678 0.08820 0.09242 Eigenvalues --- 0.09584 0.09797 0.10144 0.10229 0.10373 Eigenvalues --- 0.10448 0.10652 0.10711 0.10823 0.10927 Eigenvalues --- 0.11244 0.12080 0.12662 0.12833 0.14527 Eigenvalues --- 0.15065 0.15198 0.15503 0.15646 0.15730 Eigenvalues --- 0.15889 0.15901 0.15971 0.15993 0.16001 Eigenvalues --- 0.16010 0.16018 0.16020 0.16060 0.16274 Eigenvalues --- 0.16389 0.16601 0.17243 0.17350 0.17477 Eigenvalues --- 0.17867 0.18020 0.18202 0.18548 0.19531 Eigenvalues --- 0.20269 0.20451 0.21249 0.21652 0.22414 Eigenvalues --- 0.22517 0.22818 0.23962 0.24169 0.24376 Eigenvalues --- 0.24660 0.24868 0.25121 0.25460 0.25925 Eigenvalues --- 0.26343 0.26455 0.26569 0.26895 0.27100 Eigenvalues --- 0.27330 0.27824 0.28388 0.29019 0.29526 Eigenvalues --- 0.30289 0.30749 0.30844 0.31226 0.31395 Eigenvalues --- 0.31523 0.31568 0.31645 0.31743 0.31772 Eigenvalues --- 0.31870 0.31933 0.31994 0.32078 0.32359 Eigenvalues --- 0.32738 0.33147 0.33961 0.33996 0.34003 Eigenvalues --- 0.34079 0.34184 0.34215 0.34229 0.34337 Eigenvalues --- 0.34394 0.34405 0.34879 0.35674 0.38656 Eigenvalues --- 0.39066 0.40693 0.41015 0.41481 0.42236 Eigenvalues --- 0.42397 0.42692 0.42968 0.43156 0.43618 Eigenvalues --- 0.44128 0.44546 0.44638 0.45047 0.45185 Eigenvalues --- 0.45502 0.45925 0.47256 0.48049 0.49820 Eigenvalues --- 0.51846 0.52707 0.55179 0.56271 0.56696 Eigenvalues --- 0.57371 0.57409 0.57659 0.57785 0.58055 Eigenvalues --- 0.58688 0.66418 0.74726 0.94217 0.95382 Eigenvalues --- 0.98415 1.02929 2.46085 2.63645 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 RFO step: Lambda=-4.95123152D-05. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 6.06D-04 SmlDif= 1.00D-05 RMS Error= 0.5838265834D-03 NUsed= 4 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.07122 -0.02676 -0.01729 -0.02717 Iteration 1 RMS(Cart)= 0.01104085 RMS(Int)= 0.00011877 Iteration 2 RMS(Cart)= 0.00014278 RMS(Int)= 0.00000847 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000847 ITry= 1 IFail=0 DXMaxC= 7.74D-02 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53806 0.00016 0.00000 0.00033 0.00033 2.53839 R2 2.57751 0.00013 -0.00013 -0.00042 -0.00055 2.57696 R3 2.85115 -0.00013 0.00018 0.00010 0.00028 2.85143 R4 2.89567 -0.00041 -0.00014 -0.00053 -0.00068 2.89499 R5 2.06486 -0.00012 0.00002 -0.00062 -0.00060 2.06426 R6 2.70875 0.00080 -0.00014 0.00179 0.00165 2.71040 R7 2.66109 0.00052 -0.00012 0.00102 0.00090 2.66199 R8 2.90652 -0.00013 0.00010 -0.00009 0.00001 2.90652 R9 2.07516 0.00003 0.00003 0.00020 0.00023 2.07540 R10 2.68696 -0.00062 -0.00009 -0.00213 -0.00222 2.68474 R11 2.84500 -0.00020 0.00001 -0.00039 -0.00038 2.84462 R12 2.07039 0.00001 0.00006 0.00021 0.00027 2.07066 R13 2.70334 0.00029 -0.00003 0.00061 0.00058 2.70392 R14 2.04849 -0.00009 0.00002 -0.00021 -0.00019 2.04830 R15 2.69236 0.00040 -0.00013 0.00105 0.00091 2.69328 R16 1.84153 0.00009 -0.00008 0.00033 0.00025 1.84178 R17 1.83055 0.00008 -0.00004 0.00000 -0.00004 1.83050 R18 2.51449 0.00049 -0.00021 0.00037 0.00016 2.51464 R19 2.30183 0.00001 0.00003 0.00014 0.00017 2.30200 R20 2.72123 0.00071 -0.00022 0.00182 0.00160 2.72283 R21 2.06055 -0.00002 -0.00001 -0.00018 -0.00019 2.06035 R22 2.06553 -0.00001 -0.00001 -0.00014 -0.00015 2.06538 R23 2.06340 -0.00010 0.00004 -0.00026 -0.00022 2.06318 R24 2.91179 0.00111 0.00006 0.00259 0.00265 2.91444 R25 2.06506 0.00003 -0.00002 0.00007 0.00005 2.06512 R26 2.70480 0.00030 0.00006 -0.00172 -0.00166 2.70314 R27 2.88895 0.00032 -0.00001 -0.00092 -0.00093 2.88802 R28 2.90245 -0.00020 -0.00009 0.00035 0.00026 2.90271 R29 2.07278 -0.00013 0.00000 -0.00048 -0.00048 2.07229 R30 2.69029 0.00063 -0.00011 0.00085 0.00073 2.69102 R31 2.67940 -0.00022 0.00016 -0.00141 -0.00125 2.67815 R32 2.93770 -0.00021 0.00005 0.00060 0.00065 2.93836 R33 2.08154 -0.00002 0.00001 -0.00001 0.00001 2.08155 R34 2.66934 -0.00015 -0.00002 -0.00042 -0.00043 2.66891 R35 2.92631 -0.00029 0.00011 -0.00118 -0.00107 2.92524 R36 2.07646 -0.00003 0.00000 -0.00004 -0.00004 2.07642 R37 2.67657 0.00005 -0.00007 -0.00024 -0.00031 2.67626 R38 2.07249 0.00008 0.00001 -0.00008 -0.00007 2.07241 R39 2.69959 0.00042 0.00009 0.00073 0.00082 2.70041 R40 1.85943 0.00009 0.00005 0.00023 0.00028 1.85971 R41 1.83301 0.00010 -0.00001 0.00013 0.00012 1.83312 R42 2.50748 -0.00003 0.00002 0.00042 0.00044 2.50793 R43 2.30929 -0.00009 0.00001 -0.00011 -0.00010 2.30919 R44 7.11978 -0.00007 -0.00664 -0.01101 -0.01766 7.10212 R45 2.74178 -0.00033 0.00000 -0.00092 -0.00091 2.74087 R46 2.06394 0.00002 0.00000 0.00006 0.00006 2.06400 R47 2.06256 0.00003 0.00001 0.00015 0.00016 2.06272 R48 2.05671 0.00001 0.00000 0.00004 0.00004 2.05675 R49 2.90519 0.00013 0.00012 -0.00082 -0.00071 2.90448 R50 2.07722 0.00006 0.00004 0.00004 0.00008 2.07730 R51 2.70045 0.00023 -0.00010 0.00096 0.00087 2.70132 R52 2.89665 -0.00032 -0.00006 -0.00019 -0.00025 2.89640 R53 2.92340 -0.00008 0.00009 0.00120 0.00129 2.92469 R54 2.06799 -0.00011 -0.00005 -0.00070 -0.00075 2.06724 R55 2.70319 -0.00111 0.00046 -0.00124 -0.00077 2.70241 R56 2.65622 0.00050 -0.00021 0.00152 0.00131 2.65753 R57 2.90000 -0.00063 -0.00003 -0.00254 -0.00257 2.89743 R58 2.07570 0.00001 0.00007 0.00040 0.00047 2.07617 R59 2.68117 0.00003 -0.00009 0.00015 0.00006 2.68123 R60 2.97160 -0.00009 -0.00008 -0.00049 -0.00058 2.97102 R61 2.06497 0.00002 0.00000 -0.00018 -0.00018 2.06478 R62 2.70224 0.00025 0.00021 0.00123 0.00145 2.70368 R63 2.05399 0.00003 -0.00005 -0.00025 -0.00030 2.05369 R64 1.83362 -0.00051 -0.00010 -0.00218 -0.00228 1.83134 R65 1.83848 0.00018 0.00010 0.00098 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0.00005 0.00096 0.00101 -0.95268 D103 -1.43970 -0.00074 0.00066 0.00369 0.00435 -1.43535 D104 0.53622 0.00008 0.00043 0.00344 0.00387 0.54009 D105 2.66177 -0.00015 0.00042 0.00378 0.00419 2.66596 D106 2.82550 -0.00058 0.00050 0.00423 0.00473 2.83023 D107 -1.48177 0.00025 0.00026 0.00398 0.00425 -1.47752 D108 0.64378 0.00001 0.00025 0.00432 0.00457 0.64835 D109 0.72758 -0.00055 0.00043 0.00413 0.00456 0.73215 D110 2.70350 0.00027 0.00019 0.00389 0.00408 2.70758 D111 -1.45414 0.00004 0.00018 0.00422 0.00440 -1.44974 D112 -1.24900 0.00017 0.00011 0.00033 0.00044 -1.24856 D113 2.88448 -0.00013 0.00039 -0.00013 0.00027 2.88475 D114 0.83432 -0.00007 0.00025 -0.00029 -0.00005 0.83428 D115 2.34266 0.00102 0.00186 -0.00101 0.00085 2.34351 D116 -1.87251 0.00065 0.00187 -0.00226 -0.00039 -1.87290 D117 0.25120 0.00034 0.00215 -0.00150 0.00066 0.25186 D118 3.11126 -0.00048 -0.00040 -0.00071 -0.00110 3.11016 D119 -0.02612 -0.00017 -0.00049 0.00357 0.00312 -0.02301 D120 -0.72525 0.00104 0.00243 0.01707 0.01946 -0.70579 D121 -1.08632 0.00004 0.00063 0.00300 0.00363 -1.08269 D122 1.02599 0.00003 0.00066 0.00280 0.00346 1.02945 D123 3.11305 0.00002 0.00062 0.00264 0.00325 3.11630 D124 -2.93078 -0.00025 0.00062 -0.00264 -0.00202 -2.93280 D125 1.29788 -0.00009 0.00072 -0.00262 -0.00191 1.29597 D126 -0.83099 0.00012 0.00049 -0.00244 -0.00195 -0.83294 D127 1.27500 -0.00037 0.00060 -0.00280 -0.00220 1.27279 D128 -0.77954 -0.00022 0.00070 -0.00279 -0.00209 -0.78163 D129 -2.90840 -0.00001 0.00047 -0.00260 -0.00213 -2.91053 D130 -0.88950 -0.00009 -0.00006 -0.00194 -0.00200 -0.89150 D131 -2.94403 0.00007 0.00004 -0.00193 -0.00189 -2.94592 D132 1.21029 0.00028 -0.00018 -0.00174 -0.00193 1.20836 D133 1.29536 0.00018 0.00020 0.00277 0.00296 1.29833 D134 -0.76013 0.00010 0.00016 0.00175 0.00191 -0.75822 D135 -2.82463 0.00052 0.00008 0.00098 0.00105 -2.82358 D136 2.79697 -0.00003 -0.00271 -0.01138 -0.01409 2.78287 D137 -0.41056 -0.00001 -0.00345 -0.00957 -0.01302 -0.42359 D138 -1.42911 0.00009 -0.00308 -0.01020 -0.01328 -1.44238 D139 1.64655 0.00010 -0.00381 -0.00839 -0.01221 1.63434 D140 0.67113 -0.00029 -0.00276 -0.00978 -0.01254 0.65859 D141 -2.53640 -0.00028 -0.00350 -0.00798 -0.01147 -2.54787 D142 1.50338 0.00010 0.00073 0.00188 0.00261 1.50599 D143 -0.57175 0.00018 0.00102 0.00338 0.00440 -0.56735 D144 -2.70679 -0.00004 0.00138 0.00179 0.00317 -2.70362 D145 -0.52094 -0.00017 0.00110 -0.00304 -0.00193 -0.52288 D146 -2.59607 -0.00009 0.00139 -0.00153 -0.00014 -2.59621 D147 1.55207 -0.00031 0.00175 -0.00312 -0.00137 1.55070 D148 -2.66437 -0.00008 0.00101 -0.00065 0.00036 -2.66401 D149 1.54369 -0.00001 0.00130 0.00086 0.00215 1.54584 D150 -0.59135 -0.00023 0.00166 -0.00074 0.00092 -0.59043 D151 -0.58459 0.00024 -0.00122 0.00081 -0.00041 -0.58500 D152 -2.67661 -0.00015 -0.00087 -0.00370 -0.00457 -2.68118 D153 1.50490 -0.00031 -0.00103 -0.00528 -0.00632 1.49858 D154 -2.84833 0.00004 -0.00498 -0.01680 -0.02179 -2.87012 D155 -0.74214 0.00003 -0.00499 -0.01725 -0.02224 -0.76438 D156 1.28229 0.00026 -0.00510 -0.01315 -0.01825 1.26404 D157 0.94122 0.00015 -0.00015 0.00338 0.00323 0.94446 D158 3.04761 -0.00005 0.00022 0.00271 0.00292 3.05053 D159 -1.22068 -0.00005 0.00017 0.00373 0.00390 -1.21679 D160 3.01108 0.00013 -0.00049 0.00206 0.00158 3.01265 D161 -1.16572 -0.00007 -0.00012 0.00138 0.00127 -1.16445 D162 0.84917 -0.00007 -0.00017 0.00241 0.00224 0.85141 D163 -1.18753 0.00031 -0.00056 0.00526 0.00469 -1.18283 D164 0.91886 0.00012 -0.00019 0.00458 0.00439 0.92325 D165 2.93375 0.00012 -0.00024 0.00560 0.00536 2.93911 D166 0.78663 0.00020 -0.00258 0.01584 0.01326 0.79989 D167 2.90380 0.00023 -0.00229 0.01445 0.01216 2.91596 D168 -1.32065 0.00016 -0.00225 0.01580 0.01354 -1.30711 D169 -2.31929 -0.00039 -0.00034 -0.00024 -0.00058 -2.31987 D170 -0.28195 0.00014 -0.00073 -0.00029 -0.00102 -0.28298 D171 1.83965 0.00006 -0.00064 -0.00061 -0.00125 1.83840 D172 1.87743 -0.00032 -0.00082 -0.00043 -0.00126 1.87617 D173 -2.36842 0.00021 -0.00122 -0.00048 -0.00170 -2.37012 D174 -0.24682 0.00014 -0.00113 -0.00080 -0.00193 -0.24875 D175 -0.17163 -0.00036 -0.00071 -0.00050 -0.00121 -0.17284 D176 1.86571 0.00018 -0.00110 -0.00055 -0.00165 1.86406 D177 -2.29587 0.00010 -0.00101 -0.00087 -0.00188 -2.29776 D178 1.65333 -0.00002 0.00246 -0.00242 0.00004 1.65336 D179 -0.51563 -0.00021 0.00256 -0.00199 0.00057 -0.51506 D180 -2.59972 -0.00007 0.00260 -0.00128 0.00132 -2.59840 D181 0.14642 -0.00005 0.00007 -0.00035 -0.00028 0.14614 D182 -2.93058 -0.00003 0.00080 -0.00203 -0.00123 -2.93181 D183 -1.50653 0.00015 0.00483 0.02457 0.02939 -1.47714 D184 0.63316 0.00004 0.00506 0.02336 0.02842 0.66158 D185 2.70806 0.00014 0.00446 0.02317 0.02764 2.73570 Item Value Threshold Converged? Maximum Force 0.002534 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.077362 0.001800 NO RMS Displacement 0.011045 0.001200 NO Predicted change in Energy=-6.565698D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 01:34:26 2014, MaxMem= 1048576000 cpu: 2.0 (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 -4.019799 0.281990 1.712945 2 6 0 -3.125750 -0.911046 -0.189407 3 6 0 -4.098295 -0.046872 -0.998275 4 6 0 -5.453428 -0.000446 -0.272256 5 6 0 -5.226460 0.448124 1.146628 6 1 0 -4.251666 -0.511557 -1.981485 7 1 0 -6.078839 0.736012 -0.789117 8 1 0 -5.994082 1.015803 1.659821 9 1 0 -3.444362 -1.954898 -0.143495 10 8 0 -2.984639 -0.398296 1.142638 11 8 0 -1.802580 -0.790252 -0.657341 12 8 0 -3.613329 1.283702 -1.111317 13 1 0 -2.911755 1.304471 -1.787529 14 8 0 -6.080576 -1.281169 -0.389602 15 1 0 -6.176635 -1.658330 0.497430 16 6 0 -3.507021 1.051609 2.905240 17 8 0 -4.222248 1.162397 4.021895 18 8 0 -2.440704 1.632307 2.806837 19 6 0 -5.359984 0.331934 4.325143 20 1 0 -5.342460 0.198056 5.407042 21 1 0 -6.280827 0.845190 4.036770 22 1 0 -5.295191 -0.636330 3.824877 23 6 0 -0.096213 -0.839230 -2.244481 24 6 0 0.979631 -1.205068 -0.100243 25 6 0 0.815759 -2.676809 -0.508365 26 6 0 -0.626927 -2.939708 -1.025364 27 6 0 -1.251075 -1.663269 -1.639655 28 1 0 0.510462 -1.473062 -2.895974 29 1 0 0.971267 -3.284904 0.396819 30 1 0 -0.526195 -3.680211 -1.830881 31 1 0 -1.998605 -1.929842 -2.396510 32 1 0 0.295826 -0.993882 0.730641 33 8 0 0.690736 -0.313111 -1.172065 34 8 0 2.279435 -0.957490 0.407412 35 8 0 1.709763 -3.036243 -1.540946 36 1 0 2.628204 -2.981592 -1.191716 37 8 0 -1.509501 -3.384085 -0.010843 38 1 0 -1.270177 -4.293520 0.227152 39 6 0 -0.600184 0.368071 -3.034452 40 8 0 -0.417271 0.183935 -4.335962 41 8 0 -1.110583 1.364192 -2.544100 42 6 0 -0.886096 1.234371 -5.219400 43 1 0 -1.967912 1.349733 -5.122873 44 1 0 -0.390395 2.175070 -4.972754 45 1 0 -0.619787 0.902942 -6.221308 46 6 0 3.852001 0.809696 0.716234 47 6 0 5.951826 -0.292409 0.883307 48 6 0 5.744577 -0.554463 -0.627882 49 6 0 4.335179 -1.094152 -0.898436 50 6 0 3.224255 -0.154485 -0.302891 51 1 0 4.415357 1.573465 0.161562 52 1 0 6.475345 -1.310764 -0.945763 53 1 0 4.209194 -1.172613 -1.980945 54 1 0 2.733464 0.408159 -1.092586 55 1 0 6.284627 -1.201572 1.392587 56 8 0 4.737363 0.059789 1.551209 57 8 0 6.914440 0.728816 0.973692 58 1 0 7.262135 0.765483 1.877532 59 8 0 5.878402 0.633525 -1.392015 60 1 0 6.677611 1.085502 -1.068602 61 8 0 4.219602 -2.422849 -0.380566 62 1 0 3.836199 -2.338228 0.510946 63 6 0 2.787041 1.556924 1.526605 64 8 0 3.076676 2.113322 2.698782 65 8 0 1.664527 1.711587 1.073344 66 6 0 4.406264 2.235613 3.250062 67 1 0 4.680755 1.318242 3.771395 68 1 0 5.141180 2.462033 2.475894 69 1 0 4.334977 3.066818 3.952310 70 19 0 -0.903451 1.660401 0.481595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1317257 0.0567899 0.0483193 Leave Link 202 at Thu Oct 23 01:34:26 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5884.4811001410 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 23 01:34:26 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.78D-04 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= 648 648 648 648 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 01:34:28 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 Thu Oct 23 01:34:28 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_input0081-185347/Gau-62841.chk" B after Tr= 0.001059 0.002773 -0.003753 Rot= 1.000000 0.000460 0.000002 -0.000013 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= -2771.82983149359 Leave Link 401 at Thu Oct 23 01:34:39 2014, MaxMem= 1048576000 cpu: 92.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00223094341 DIIS: error= 6.94D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00223094341 IErMin= 1 ErrMin= 6.94D-04 ErrMax= 6.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-04 BMatP= 5.21D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.94D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.909 Goal= None Shift= 0.000 RMSDP=5.92D-05 MaxDP=5.46D-03 OVMax= 4.95D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.92D-05 CP: 1.00D+00 E= -2772.00319654069 Delta-E= -0.000965597283 Rises=F Damp=F DIIS: error= 8.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00319654069 IErMin= 2 ErrMin= 8.25D-05 ErrMax= 8.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-06 BMatP= 5.21D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D-01 0.106D+01 Coeff: -0.628D-01 0.106D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=6.93D-04 DE=-9.66D-04 OVMax= 1.20D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 1.08D+00 E= -2772.00319723453 Delta-E= -0.000000693835 Rises=F Damp=F DIIS: error= 6.77D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00319723453 IErMin= 3 ErrMin= 6.77D-05 ErrMax= 6.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 9.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-01 0.654D+00 0.397D+00 Coeff: -0.512D-01 0.654D+00 0.397D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.31D-06 MaxDP=4.95D-04 DE=-6.94D-07 OVMax= 1.02D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.41D-06 CP: 1.00D+00 1.09D+00 5.29D-01 E= -2772.00321082971 Delta-E= -0.000013595183 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00321082971 IErMin= 4 ErrMin= 2.65D-05 ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-07 BMatP= 9.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-01 0.227D+00 0.213D+00 0.579D+00 Coeff: -0.199D-01 0.227D+00 0.213D+00 0.579D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=1.59D-04 DE=-1.36D-05 OVMax= 2.84D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 1.00D+00 1.10D+00 5.53D-01 7.25D-01 E= -2772.00321137418 Delta-E= -0.000000544465 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00321137418 IErMin= 5 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-07 BMatP= 8.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.640D-02 0.650D-01 0.887D-01 0.380D+00 0.473D+00 Coeff: -0.640D-02 0.650D-01 0.887D-01 0.380D+00 0.473D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=6.88D-07 MaxDP=5.53D-05 DE=-5.44D-07 OVMax= 1.18D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.04D-07 CP: 1.00D+00 1.10D+00 5.63D-01 7.96D-01 6.29D-01 E= -2772.00321154455 Delta-E= -0.000000170370 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00321154455 IErMin= 6 ErrMin= 2.55D-06 ErrMax= 2.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 2.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-03-0.179D-02 0.128D-01 0.103D+00 0.232D+00 0.655D+00 Coeff: -0.233D-03-0.179D-02 0.128D-01 0.103D+00 0.232D+00 0.655D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=1.71D-05 DE=-1.70D-07 OVMax= 2.69D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.10D+00 5.68D-01 8.11D-01 6.69D-01 CP: 7.11D-01 E= -2772.00321155256 Delta-E= -0.000000008014 Rises=F Damp=F DIIS: error= 9.15D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00321155256 IErMin= 7 ErrMin= 9.15D-07 ErrMax= 9.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-09 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-03-0.708D-02-0.381D-03 0.265D-01 0.953D-01 0.381D+00 Coeff-Com: 0.504D+00 Coeff: 0.435D-03-0.708D-02-0.381D-03 0.265D-01 0.953D-01 0.381D+00 Coeff: 0.504D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=7.02D-08 MaxDP=6.34D-06 DE=-8.01D-09 OVMax= 9.10D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.47D-08 CP: 1.00D+00 1.10D+00 5.69D-01 8.11D-01 6.77D-01 CP: 7.55D-01 5.86D-01 E= -2772.00321155403 Delta-E= -0.000000001472 Rises=F Damp=F DIIS: error= 2.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00321155403 IErMin= 8 ErrMin= 2.93D-07 ErrMax= 2.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 1.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-03-0.413D-02-0.143D-02 0.612D-02 0.352D-01 0.165D+00 Coeff-Com: 0.302D+00 0.497D+00 Coeff: 0.281D-03-0.413D-02-0.143D-02 0.612D-02 0.352D-01 0.165D+00 Coeff: 0.302D+00 0.497D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=2.32D-06 DE=-1.47D-09 OVMax= 3.34D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.10D+00 5.69D-01 8.12D-01 6.80D-01 CP: 7.64D-01 6.24D-01 6.66D-01 E= -2772.00321155406 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 9.96D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00321155406 IErMin= 9 ErrMin= 9.96D-08 ErrMax= 9.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 2.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D-04-0.137D-02-0.817D-03-0.750D-03 0.571D-02 0.372D-01 Coeff-Com: 0.101D+00 0.300D+00 0.558D+00 Coeff: 0.996D-04-0.137D-02-0.817D-03-0.750D-03 0.571D-02 0.372D-01 Coeff: 0.101D+00 0.300D+00 0.558D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=8.47D-09 MaxDP=8.38D-07 DE=-2.36D-11 OVMax= 1.17D-06 SCF Done: E(RB3LYP) = -2772.00321155 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0072 KE= 2.752192835022D+03 PE=-1.825069871119D+04 EE= 6.842021564470D+03 Leave Link 502 at Thu Oct 23 01:37:08 2014, MaxMem= 1048576000 cpu: 1185.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 01:37:09 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 Thu Oct 23 01:37:09 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 Thu Oct 23 01:38:00 2014, MaxMem= 1048576000 cpu: 405.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 1.26885791D-01-3.65154011D-01 4.79444984D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072093 -0.000031321 0.000373889 2 6 -0.000313385 -0.001207740 0.000111247 3 6 0.000112813 -0.000006941 -0.000275885 4 6 -0.000179052 0.000443834 -0.000031238 5 6 0.000171397 -0.000078926 -0.000047388 6 1 -0.000009836 -0.000021058 -0.000013201 7 1 -0.000069735 0.000144365 0.000220421 8 1 0.000006212 0.000074376 -0.000063705 9 1 -0.000043320 0.000017964 0.000102119 10 8 0.000013389 0.000307274 0.000118598 11 8 0.000016989 0.000867947 -0.000096846 12 8 0.000091301 -0.000080642 -0.000038615 13 1 0.000048436 -0.000155208 0.000087753 14 8 0.000864273 -0.000592625 -0.000120662 15 1 -0.000591306 0.000176722 0.000095279 16 6 0.000343675 0.000083446 -0.000407157 17 8 -0.000268843 0.000228869 0.000098033 18 8 0.000065443 -0.000107246 -0.000153106 19 6 -0.000176154 -0.000295172 0.000112713 20 1 0.000002323 -0.000068168 -0.000007263 21 1 0.000010733 0.000064488 -0.000021399 22 1 0.000039157 0.000001655 -0.000008742 23 6 0.000038654 0.000433771 0.000342822 24 6 0.000444450 0.000220188 -0.000108819 25 6 -0.000079107 -0.000209612 0.000004500 26 6 0.000058870 0.000308428 -0.000197289 27 6 -0.000152853 -0.000063173 -0.000106248 28 1 -0.000003719 -0.000046293 -0.000036958 29 1 -0.000060551 0.000039613 0.000017086 30 1 -0.000002372 0.000026375 -0.000026363 31 1 -0.000125807 0.000009148 0.000006348 32 1 0.000069848 -0.000057768 0.000078591 33 8 -0.000000202 -0.000108726 0.000012052 34 8 -0.000414724 -0.000144554 0.000319776 35 8 0.000014762 0.000121407 0.000039637 36 1 -0.000004764 -0.000029386 -0.000047717 37 8 -0.000009376 -0.000111755 0.000076502 38 1 -0.000031917 -0.000041532 0.000016473 39 6 0.002090234 -0.000231666 -0.000866163 40 8 -0.001633436 0.000092986 -0.000122632 41 8 -0.000144433 -0.000093472 0.000559067 42 6 0.000163317 -0.000044930 0.000073938 43 1 -0.000006571 -0.000001437 0.000030813 44 1 0.000003972 -0.000005008 -0.000016253 45 1 0.000015275 -0.000030071 0.000009459 46 6 -0.000256358 0.000003051 -0.000724763 47 6 -0.001087977 0.000300197 0.000338663 48 6 0.000695704 -0.000242218 -0.000117130 49 6 -0.000158570 -0.000097793 0.000052581 50 6 0.000083003 0.000161240 0.000030743 51 1 0.000113086 -0.000178954 0.000014488 52 1 -0.000061296 0.000127776 0.000039060 53 1 -0.000019464 -0.000020821 -0.000088607 54 1 -0.000110969 -0.000106125 -0.000089464 55 1 -0.000037145 0.000024238 0.000276538 56 8 0.000894487 -0.000216159 -0.000360591 57 8 -0.000099569 0.000608608 -0.000560254 58 1 0.000336490 -0.000462530 0.000673571 59 8 -0.000250863 0.000021528 0.000301590 60 1 -0.000298271 -0.000190861 -0.000297412 61 8 -0.000039701 0.000150246 -0.000155712 62 1 0.000186704 -0.000030529 0.000023169 63 6 0.000249313 -0.000084077 0.000511866 64 8 0.000102523 0.000107985 -0.000169190 65 8 0.000289227 -0.000138717 -0.000102310 66 6 -0.000074318 -0.000014457 0.000439717 67 1 -0.000075214 0.000148650 -0.000016898 68 1 0.000044653 0.000050654 -0.000090435 69 1 0.000072952 -0.000030455 0.000020510 70 19 -0.000790390 0.000311096 -0.000043192 ------------------------------------------------------------------- Cartesian Forces: Max 0.002090234 RMS 0.000322099 Leave Link 716 at Thu Oct 23 01:38:00 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001431642 RMS 0.000264712 Search for a local minimum. Step number 53 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26471D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 DE= -8.69D-05 DEPred=-6.57D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 4.7299D+00 3.4478D-01 Trust test= 1.32D+00 RLast= 1.15D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 0 1 1 0 1 0 1 1 1 1 1 1 1 0 ITU= 0 1 1 1 1 0 1 1 1 0 0 -1 1 0 1 0 0 -1 0 1 ITU= 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00185 0.00223 0.00330 0.00365 0.00488 Eigenvalues --- 0.00622 0.00656 0.00779 0.00850 0.00920 Eigenvalues --- 0.00938 0.01030 0.01171 0.01300 0.01461 Eigenvalues --- 0.01515 0.01532 0.01545 0.01580 0.01648 Eigenvalues --- 0.01674 0.01816 0.01912 0.01960 0.02226 Eigenvalues --- 0.02414 0.02481 0.02560 0.02789 0.02952 Eigenvalues --- 0.03274 0.03402 0.03619 0.04062 0.04213 Eigenvalues --- 0.04314 0.04536 0.04543 0.04653 0.04690 Eigenvalues --- 0.04782 0.04900 0.04995 0.05092 0.05225 Eigenvalues --- 0.05280 0.05522 0.05593 0.05675 0.05849 Eigenvalues --- 0.06040 0.06057 0.06202 0.06330 0.06467 Eigenvalues --- 0.06533 0.06698 0.06735 0.06916 0.07094 Eigenvalues --- 0.07123 0.07256 0.07339 0.07567 0.07629 Eigenvalues --- 0.07730 0.08084 0.08726 0.08792 0.09254 Eigenvalues --- 0.09616 0.09789 0.10142 0.10227 0.10369 Eigenvalues --- 0.10447 0.10646 0.10725 0.10818 0.10930 Eigenvalues --- 0.11242 0.12051 0.12616 0.12934 0.14525 Eigenvalues --- 0.15018 0.15232 0.15524 0.15704 0.15734 Eigenvalues --- 0.15896 0.15946 0.15974 0.15990 0.16004 Eigenvalues --- 0.16009 0.16020 0.16020 0.16122 0.16291 Eigenvalues --- 0.16437 0.16634 0.17179 0.17306 0.17719 Eigenvalues --- 0.17859 0.18130 0.18302 0.19005 0.19662 Eigenvalues --- 0.20247 0.20518 0.21553 0.21809 0.22377 Eigenvalues --- 0.22656 0.23268 0.23955 0.24227 0.24402 Eigenvalues --- 0.24678 0.24969 0.25080 0.25605 0.25890 Eigenvalues --- 0.26347 0.26398 0.26557 0.26940 0.27055 Eigenvalues --- 0.27331 0.27793 0.28403 0.28994 0.29671 Eigenvalues --- 0.30366 0.30749 0.30914 0.31245 0.31276 Eigenvalues --- 0.31491 0.31551 0.31638 0.31743 0.31779 Eigenvalues --- 0.31878 0.31922 0.31992 0.32136 0.32357 Eigenvalues --- 0.32458 0.33032 0.33952 0.34001 0.34003 Eigenvalues --- 0.34077 0.34198 0.34217 0.34288 0.34326 Eigenvalues --- 0.34395 0.34405 0.34922 0.35520 0.38721 Eigenvalues --- 0.39065 0.40645 0.40764 0.41120 0.42073 Eigenvalues --- 0.42284 0.42654 0.42828 0.43527 0.43838 Eigenvalues --- 0.44222 0.44542 0.44594 0.45023 0.45213 Eigenvalues --- 0.45602 0.46150 0.47476 0.48430 0.49856 Eigenvalues --- 0.51824 0.53107 0.55373 0.56319 0.56712 Eigenvalues --- 0.57404 0.57644 0.57770 0.58052 0.58595 Eigenvalues --- 0.61806 0.66552 0.76653 0.94196 0.95364 Eigenvalues --- 0.98464 1.03758 2.46555 2.49767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-3.76089938D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.06D-04 SmlDif= 1.00D-05 RMS Error= 0.7057449077D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.59455 -0.20892 -0.31071 -0.16892 0.09400 Iteration 1 RMS(Cart)= 0.01847714 RMS(Int)= 0.00035753 Iteration 2 RMS(Cart)= 0.00041121 RMS(Int)= 0.00001637 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00001636 ITry= 1 IFail=0 DXMaxC= 9.76D-02 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53839 0.00000 0.00021 0.00025 0.00046 2.53885 R2 2.57696 0.00001 -0.00060 -0.00131 -0.00191 2.57505 R3 2.85143 -0.00035 0.00014 -0.00012 0.00002 2.85145 R4 2.89499 -0.00030 -0.00113 -0.00114 -0.00227 2.89272 R5 2.06426 0.00000 -0.00042 -0.00016 -0.00059 2.06367 R6 2.71040 0.00017 0.00112 0.00085 0.00197 2.71237 R7 2.66199 0.00009 0.00072 0.00072 0.00144 2.66343 R8 2.90652 -0.00010 0.00043 0.00014 0.00057 2.90709 R9 2.07540 0.00002 0.00025 0.00073 0.00097 2.07637 R10 2.68474 -0.00017 -0.00217 -0.00256 -0.00472 2.68002 R11 2.84462 -0.00009 -0.00041 -0.00043 -0.00084 2.84379 R12 2.07066 0.00004 0.00019 0.00062 0.00082 2.07147 R13 2.70392 0.00025 0.00024 0.00079 0.00103 2.70495 R14 2.04830 0.00001 -0.00014 0.00018 0.00003 2.04834 R15 2.69328 -0.00012 0.00062 0.00029 0.00091 2.69419 R16 1.84178 -0.00003 0.00032 0.00008 0.00040 1.84218 R17 1.83050 0.00007 -0.00003 -0.00016 -0.00019 1.83031 R18 2.51464 0.00035 0.00011 -0.00063 -0.00052 2.51412 R19 2.30200 0.00002 0.00024 0.00048 0.00071 2.30271 R20 2.72283 0.00028 0.00117 0.00102 0.00219 2.72502 R21 2.06035 0.00000 -0.00016 -0.00006 -0.00022 2.06013 R22 2.06538 0.00003 -0.00024 0.00010 -0.00014 2.06524 R23 2.06318 0.00000 -0.00015 -0.00007 -0.00022 2.06296 R24 2.91444 0.00029 0.00240 0.00099 0.00340 2.91784 R25 2.06512 0.00005 -0.00003 0.00022 0.00019 2.06530 R26 2.70314 0.00055 -0.00148 -0.00098 -0.00245 2.70069 R27 2.88802 0.00030 -0.00079 -0.00136 -0.00215 2.88586 R28 2.90271 -0.00006 0.00006 0.00082 0.00088 2.90359 R29 2.07229 0.00000 -0.00039 -0.00014 -0.00054 2.07176 R30 2.69102 0.00047 0.00039 0.00111 0.00151 2.69253 R31 2.67815 0.00013 -0.00092 -0.00114 -0.00206 2.67609 R32 2.93836 -0.00024 0.00082 0.00030 0.00112 2.93948 R33 2.08155 -0.00002 0.00002 0.00004 0.00006 2.08160 R34 2.66891 -0.00001 -0.00033 -0.00013 -0.00046 2.66845 R35 2.92524 -0.00021 -0.00122 -0.00116 -0.00238 2.92286 R36 2.07642 0.00000 -0.00007 0.00015 0.00007 2.07650 R37 2.67626 0.00014 -0.00034 -0.00016 -0.00050 2.67576 R38 2.07241 0.00008 -0.00012 0.00021 0.00009 2.07251 R39 2.70041 0.00024 0.00058 -0.00007 0.00051 2.70092 R40 1.85971 -0.00002 0.00044 0.00001 0.00045 1.86016 R41 1.83312 0.00003 0.00009 -0.00007 0.00002 1.83314 R42 2.50793 -0.00018 0.00052 0.00013 0.00066 2.50858 R43 2.30919 0.00021 -0.00021 0.00034 0.00013 2.30932 R44 7.10212 0.00013 -0.01688 -0.01245 -0.02933 7.07279 R45 2.74087 -0.00017 -0.00087 -0.00104 -0.00192 2.73895 R46 2.06400 0.00001 0.00004 0.00005 0.00009 2.06410 R47 2.06272 0.00000 0.00019 0.00011 0.00030 2.06302 R48 2.05675 0.00000 0.00004 0.00006 0.00011 2.05686 R49 2.90448 0.00028 -0.00037 -0.00051 -0.00088 2.90360 R50 2.07730 -0.00008 0.00008 -0.00006 0.00002 2.07732 R51 2.70132 0.00017 0.00097 0.00109 0.00206 2.70338 R52 2.89640 -0.00010 -0.00030 -0.00006 -0.00036 2.89603 R53 2.92469 0.00016 0.00210 0.00232 0.00443 2.92912 R54 2.06724 0.00010 -0.00074 -0.00012 -0.00086 2.06638 R55 2.70241 -0.00098 -0.00109 -0.00221 -0.00330 2.69912 R56 2.65753 0.00027 0.00230 0.00156 0.00386 2.66139 R57 2.89743 -0.00008 -0.00229 -0.00056 -0.00285 2.89458 R58 2.07617 -0.00014 0.00067 -0.00016 0.00051 2.07668 R59 2.68123 -0.00020 0.00000 -0.00086 -0.00086 2.68037 R60 2.97102 0.00006 -0.00030 0.00119 0.00090 2.97192 R61 2.06478 0.00009 -0.00021 0.00021 0.00000 2.06479 R62 2.70368 -0.00017 0.00177 0.00044 0.00221 2.70589 R63 2.05369 0.00006 -0.00033 -0.00002 -0.00035 2.05334 R64 1.83134 0.00073 -0.00218 -0.00020 -0.00238 1.82896 R65 1.83956 -0.00043 0.00142 -0.00032 0.00110 1.84066 R66 1.84086 -0.00005 0.00014 -0.00008 0.00007 1.84093 R67 2.51232 0.00029 -0.00007 -0.00028 -0.00035 2.51196 R68 2.30624 -0.00025 0.00002 0.00015 0.00017 2.30641 R69 2.72977 0.00012 0.00133 0.00083 0.00216 2.73193 R70 2.06032 -0.00015 -0.00020 -0.00049 -0.00069 2.05963 R71 2.06206 0.00010 0.00002 0.00076 0.00078 2.06283 R72 2.06070 -0.00002 -0.00031 -0.00026 -0.00058 2.06012 A1 2.17400 0.00004 0.00036 0.00048 0.00081 2.17481 A2 2.18380 -0.00008 0.00018 0.00027 0.00047 2.18427 A3 1.90386 0.00002 -0.00074 -0.00070 -0.00143 1.90243 A4 1.95635 0.00012 -0.00009 0.00053 0.00044 1.95680 A5 1.92960 0.00005 0.00015 -0.00092 -0.00081 1.92879 A6 1.95255 -0.00092 0.00067 0.00049 0.00116 1.95371 A7 1.90846 0.00002 0.00027 0.00073 0.00101 1.90947 A8 1.94967 0.00045 -0.00025 0.00157 0.00131 1.95098 A9 1.75731 0.00031 -0.00080 -0.00272 -0.00351 1.75380 A10 1.90406 0.00002 -0.00079 -0.00149 -0.00231 1.90175 A11 1.89934 0.00004 -0.00038 -0.00067 -0.00106 1.89828 A12 1.93223 -0.00025 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0.02930 0.04059 -0.66519 D121 -1.08269 0.00002 0.00514 0.00453 0.00968 -1.07302 D122 1.02945 0.00003 0.00499 0.00457 0.00957 1.03902 D123 3.11630 0.00002 0.00466 0.00428 0.00894 3.12525 D124 -2.93280 -0.00011 0.00073 -0.00209 -0.00136 -2.93416 D125 1.29597 -0.00003 0.00102 -0.00323 -0.00221 1.29376 D126 -0.83294 0.00007 0.00048 -0.00234 -0.00186 -0.83480 D127 1.27279 -0.00009 0.00018 0.00033 0.00051 1.27331 D128 -0.78163 0.00000 0.00048 -0.00081 -0.00033 -0.78196 D129 -2.91053 0.00009 -0.00007 0.00008 0.00002 -2.91051 D130 -0.89150 0.00004 0.00003 0.00083 0.00086 -0.89064 D131 -2.94592 0.00012 0.00033 -0.00031 0.00002 -2.94590 D132 1.20836 0.00022 -0.00022 0.00059 0.00037 1.20873 D133 1.29833 0.00020 0.00183 0.00375 0.00558 1.30390 D134 -0.75822 0.00022 0.00049 0.00473 0.00522 -0.75300 D135 -2.82358 0.00042 -0.00009 0.00552 0.00543 -2.81815 D136 2.78287 0.00007 -0.01550 0.01327 -0.00223 2.78065 D137 -0.42359 0.00002 -0.01639 0.00923 -0.00715 -0.43074 D138 -1.44238 0.00014 -0.01494 0.01581 0.00087 -1.44152 D139 1.63434 0.00009 -0.01583 0.01177 -0.00406 1.63029 D140 0.65859 -0.00012 -0.01400 0.01344 -0.00056 0.65803 D141 -2.54787 -0.00017 -0.01489 0.00940 -0.00548 -2.55335 D142 1.50599 0.00007 0.00425 0.00247 0.00673 1.51271 D143 -0.56735 -0.00001 0.00672 0.00189 0.00861 -0.55874 D144 -2.70362 -0.00028 0.00674 0.00077 0.00751 -2.69611 D145 -0.52288 0.00002 0.00021 0.00334 0.00356 -0.51932 D146 -2.59621 -0.00006 0.00269 0.00275 0.00544 -2.59077 D147 1.55070 -0.00033 0.00270 0.00164 0.00434 1.55505 D148 -2.66401 0.00001 0.00289 0.00039 0.00328 -2.66073 D149 1.54584 -0.00007 0.00537 -0.00020 0.00517 1.55101 D150 -0.59043 -0.00034 0.00539 -0.00132 0.00407 -0.58636 D151 -0.58500 -0.00002 -0.00198 -0.00431 -0.00628 -0.59128 D152 -2.68118 -0.00008 -0.00539 -0.00458 -0.00997 -2.69115 D153 1.49858 0.00025 -0.00496 -0.00257 -0.00753 1.49105 D154 -2.87012 0.00022 0.01015 -0.00702 0.00313 -2.86698 D155 -0.76438 0.00033 0.01078 -0.00729 0.00349 -0.76088 D156 1.26404 0.00011 0.01270 -0.00865 0.00404 1.26809 D157 0.94446 0.00004 0.00209 -0.00079 0.00130 0.94576 D158 3.05053 -0.00002 0.00266 -0.00024 0.00242 3.05295 D159 -1.21679 -0.00011 0.00305 -0.00156 0.00149 -1.21530 D160 3.01265 0.00008 -0.00019 -0.00021 -0.00040 3.01226 D161 -1.16445 0.00002 0.00038 0.00034 0.00072 -1.16373 D162 0.85141 -0.00006 0.00077 -0.00098 -0.00021 0.85120 D163 -1.18283 -0.00001 0.00242 -0.00060 0.00182 -1.18102 D164 0.92325 -0.00007 0.00298 -0.00005 0.00293 0.92618 D165 2.93911 -0.00016 0.00338 -0.00137 0.00200 2.94111 D166 0.79989 0.00016 0.00017 0.00544 0.00561 0.80550 D167 2.91596 0.00012 0.00021 0.00410 0.00431 2.92026 D168 -1.30711 -0.00005 0.00140 0.00399 0.00539 -1.30171 D169 -2.31987 -0.00031 -0.00133 -0.00152 -0.00285 -2.32272 D170 -0.28298 0.00002 -0.00212 -0.00054 -0.00267 -0.28564 D171 1.83840 0.00009 -0.00205 -0.00047 -0.00251 1.83588 D172 1.87617 -0.00029 -0.00296 -0.00298 -0.00594 1.87023 D173 -2.37012 0.00005 -0.00375 -0.00201 -0.00576 -2.37588 D174 -0.24875 0.00012 -0.00367 -0.00193 -0.00560 -0.25435 D175 -0.17284 -0.00032 -0.00211 -0.00194 -0.00405 -0.17689 D176 1.86406 0.00002 -0.00291 -0.00097 -0.00387 1.86018 D177 -2.29776 0.00008 -0.00283 -0.00089 -0.00372 -2.30148 D178 1.65336 -0.00006 0.00226 -0.00535 -0.00310 1.65027 D179 -0.51506 -0.00012 0.00262 -0.00590 -0.00327 -0.51833 D180 -2.59840 -0.00013 0.00359 -0.00525 -0.00165 -2.60005 D181 0.14614 -0.00011 -0.00052 -0.00371 -0.00424 0.14191 D182 -2.93181 -0.00005 0.00043 0.00025 0.00069 -2.93113 D183 -1.47714 -0.00003 0.03326 0.00297 0.03623 -1.44091 D184 0.66158 -0.00001 0.03246 0.00219 0.03464 0.69621 D185 2.73570 0.00000 0.03117 0.00171 0.03289 2.76859 Item Value Threshold Converged? Maximum Force 0.001432 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.097579 0.001800 NO RMS Displacement 0.018463 0.001200 NO Predicted change in Energy=-9.424551D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 01:38:00 2014, MaxMem= 1048576000 cpu: 2.0 (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 -4.015237 0.298640 1.706590 2 6 0 -3.116909 -0.909706 -0.181421 3 6 0 -4.099170 -0.068834 -1.000763 4 6 0 -5.452173 -0.027133 -0.269860 5 6 0 -5.226621 0.439504 1.142940 6 1 0 -4.253583 -0.554379 -1.974258 7 1 0 -6.087242 0.696596 -0.793795 8 1 0 -5.999589 1.002043 1.653802 9 1 0 -3.428103 -1.954181 -0.112145 10 8 0 -2.970381 -0.367179 1.139318 11 8 0 -1.795636 -0.788047 -0.656732 12 8 0 -3.632124 1.263321 -1.136907 13 1 0 -2.924668 1.282121 -1.807326 14 8 0 -6.054929 -1.321425 -0.371821 15 1 0 -6.214195 -1.657014 0.522674 16 6 0 -3.511042 1.086624 2.890531 17 8 0 -4.221288 1.193044 4.010458 18 8 0 -2.454528 1.683944 2.781745 19 6 0 -5.341606 0.341223 4.324621 20 1 0 -5.324448 0.228806 5.408849 21 1 0 -6.273031 0.827263 4.023632 22 1 0 -5.250984 -0.634127 3.842728 23 6 0 -0.092988 -0.834275 -2.249239 24 6 0 0.977021 -1.202503 -0.102020 25 6 0 0.813195 -2.674524 -0.510910 26 6 0 -0.626766 -2.937376 -1.037232 27 6 0 -1.250099 -1.658924 -1.644958 28 1 0 0.511859 -1.467928 -2.902767 29 1 0 0.962234 -3.281831 0.395925 30 1 0 -0.519625 -3.671980 -1.847365 31 1 0 -2.000825 -1.919574 -2.400784 32 1 0 0.289639 -0.988825 0.724892 33 8 0 0.692620 -0.310771 -1.176292 34 8 0 2.274538 -0.957426 0.409646 35 8 0 1.714090 -3.034315 -1.537025 36 1 0 2.630302 -2.981412 -1.181066 37 8 0 -1.513184 -3.391431 -0.030747 38 1 0 -1.274118 -4.302648 0.200641 39 6 0 -0.595873 0.376073 -3.033013 40 8 0 -0.420794 0.197700 -4.336756 41 8 0 -1.103707 1.371013 -2.537458 42 6 0 -0.894978 1.251000 -5.212225 43 1 0 -1.974823 1.373039 -5.102219 44 1 0 -0.391273 2.189144 -4.971422 45 1 0 -0.643190 0.920210 -6.218153 46 6 0 3.850605 0.806575 0.718629 47 6 0 5.948529 -0.295036 0.888674 48 6 0 5.742305 -0.559024 -0.624718 49 6 0 4.333957 -1.098281 -0.893045 50 6 0 3.222364 -0.156980 -0.300079 51 1 0 4.418168 1.568651 0.165897 52 1 0 6.472315 -1.317292 -0.940579 53 1 0 4.205495 -1.181746 -1.974890 54 1 0 2.733349 0.405078 -1.091035 55 1 0 6.287320 -1.200185 1.400173 56 8 0 4.733695 0.052842 1.554430 57 8 0 6.909368 0.730838 0.977085 58 1 0 7.258794 0.767749 1.878893 59 8 0 5.877948 0.627992 -1.389199 60 1 0 6.680715 1.076262 -1.067693 61 8 0 4.219862 -2.426356 -0.370051 62 1 0 3.839744 -2.338034 0.522546 63 6 0 2.787121 1.556552 1.528033 64 8 0 3.075867 2.111252 2.701022 65 8 0 1.667782 1.718774 1.069357 66 6 0 4.406213 2.223605 3.255578 67 1 0 4.689477 1.292637 3.746457 68 1 0 5.136850 2.478851 2.485761 69 1 0 4.328849 3.032890 3.981901 70 19 0 -0.903380 1.675374 0.463485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1316104 0.0568292 0.0483725 Leave Link 202 at Thu Oct 23 01:38:00 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5885.1127081739 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 23 01:38:00 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.77D-04 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 Thu Oct 23 01:38:02 2014, MaxMem= 1048576000 cpu: 12.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 01:38:02 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_input0081-185347/Gau-62841.chk" B after Tr= 0.000834 0.004686 -0.004130 Rot= 1.000000 0.000675 0.000253 0.000101 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= -2771.82981772688 Leave Link 401 at Thu Oct 23 01:38:13 2014, MaxMem= 1048576000 cpu: 92.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00042014674 DIIS: error= 6.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00042014674 IErMin= 1 ErrMin= 6.74D-04 ErrMax= 6.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-03 BMatP= 1.57D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.910 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=1.21D-02 OVMax= 1.15D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.09D-04 CP: 1.00D+00 E= -2772.00328450273 Delta-E= -0.002864355989 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00328450273 IErMin= 2 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-05 BMatP= 1.57D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.650D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.649D-01 0.106D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.05D-05 MaxDP=1.52D-03 DE=-2.86D-03 OVMax= 2.03D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.86D-05 CP: 1.00D+00 1.08D+00 E= -2772.00329814180 Delta-E= -0.000013639070 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00329814180 IErMin= 3 ErrMin= 1.09D-04 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-05 BMatP= 2.66D-05 IDIUse=3 WtCom= 4.89D-01 WtEn= 5.11D-01 Coeff-Com: -0.480D-01 0.619D+00 0.429D+00 Coeff-En: 0.000D+00 0.318D+00 0.682D+00 Coeff: -0.235D-01 0.465D+00 0.558D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=1.06D-03 DE=-1.36D-05 OVMax= 1.44D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.15D-06 CP: 1.00D+00 1.10D+00 4.54D-01 E= -2772.00331613566 Delta-E= -0.000017993862 Rises=F Damp=F DIIS: error= 7.38D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00331613566 IErMin= 4 ErrMin= 7.38D-05 ErrMax= 7.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 2.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.189D+00 0.371D+00 0.457D+00 Coeff: -0.171D-01 0.189D+00 0.371D+00 0.457D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.79D-06 MaxDP=5.04D-04 DE=-1.80D-05 OVMax= 8.48D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.18D-06 CP: 1.00D+00 1.10D+00 6.16D-01 5.76D-01 E= -2772.00332514313 Delta-E= -0.000009007468 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00332514313 IErMin= 5 ErrMin= 2.38D-05 ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-07 BMatP= 1.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-02 0.443D-01 0.191D+00 0.308D+00 0.461D+00 Coeff: -0.500D-02 0.443D-01 0.191D+00 0.308D+00 0.461D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=1.13D-04 DE=-9.01D-06 OVMax= 2.17D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.79D-07 CP: 1.00D+00 1.10D+00 6.29D-01 6.27D-01 6.08D-01 E= -2772.00332565817 Delta-E= -0.000000515041 Rises=F Damp=F DIIS: error= 4.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00332565817 IErMin= 6 ErrMin= 4.15D-06 ErrMax= 4.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-08 BMatP= 6.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-03-0.395D-02 0.454D-01 0.917D-01 0.230D+00 0.637D+00 Coeff: -0.169D-03-0.395D-02 0.454D-01 0.917D-01 0.230D+00 0.637D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.56D-07 MaxDP=2.69D-05 DE=-5.15D-07 OVMax= 3.93D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.39D-07 CP: 1.00D+00 1.10D+00 6.35D-01 6.40D-01 6.39D-01 CP: 6.80D-01 E= -2772.00332567986 Delta-E= -0.000000021688 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00332567986 IErMin= 7 ErrMin= 1.58D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-09 BMatP= 3.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D-03-0.707D-02 0.728D-02 0.223D-01 0.886D-01 0.375D+00 Coeff-Com: 0.513D+00 Coeff: 0.410D-03-0.707D-02 0.728D-02 0.223D-01 0.886D-01 0.375D+00 Coeff: 0.513D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=9.99D-06 DE=-2.17D-08 OVMax= 2.63D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.50D-08 CP: 1.00D+00 1.10D+00 6.35D-01 6.41D-01 6.52D-01 CP: 7.42D-01 5.93D-01 E= -2772.00332568481 Delta-E= -0.000000004953 Rises=F Damp=F DIIS: error= 4.26D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00332568481 IErMin= 8 ErrMin= 4.26D-07 ErrMax= 4.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-10 BMatP= 5.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-03-0.389D-02 0.359D-03 0.512D-02 0.325D-01 0.166D+00 Coeff-Com: 0.296D+00 0.504D+00 Coeff: 0.252D-03-0.389D-02 0.359D-03 0.512D-02 0.325D-01 0.166D+00 Coeff: 0.296D+00 0.504D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.28D-08 MaxDP=4.52D-06 DE=-4.95D-09 OVMax= 9.42D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.16D-08 CP: 1.00D+00 1.10D+00 6.35D-01 6.41D-01 6.54D-01 CP: 7.47D-01 6.40D-01 6.60D-01 E= -2772.00332568525 Delta-E= -0.000000000442 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00332568525 IErMin= 9 ErrMin= 1.76D-07 ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-11 BMatP= 4.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.775D-04-0.106D-02-0.130D-02-0.143D-02 0.231D-02 0.287D-01 Coeff-Com: 0.850D-01 0.327D+00 0.560D+00 Coeff: 0.775D-04-0.106D-02-0.130D-02-0.143D-02 0.231D-02 0.287D-01 Coeff: 0.850D-01 0.327D+00 0.560D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=1.22D-06 DE=-4.42D-10 OVMax= 3.36D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.83D-09 CP: 1.00D+00 1.10D+00 6.35D-01 6.41D-01 6.54D-01 CP: 7.50D-01 6.48D-01 7.47D-01 6.87D-01 E= -2772.00332568556 Delta-E= -0.000000000313 Rises=F Damp=F DIIS: error= 7.22D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00332568556 IErMin=10 ErrMin= 7.22D-08 ErrMax= 7.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-12 BMatP= 9.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-04-0.221D-03-0.667D-03-0.110D-02-0.135D-02 0.166D-02 Coeff-Com: 0.202D-01 0.127D+00 0.295D+00 0.559D+00 Coeff: 0.193D-04-0.221D-03-0.667D-03-0.110D-02-0.135D-02 0.166D-02 Coeff: 0.202D-01 0.127D+00 0.295D+00 0.559D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.32D-09 MaxDP=3.49D-07 DE=-3.13D-10 OVMax= 4.79D-07 SCF Done: E(RB3LYP) = -2772.00332569 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 KE= 2.752195429363D+03 PE=-1.825198895181D+04 EE= 6.842677488585D+03 Leave Link 502 at Thu Oct 23 01:40:56 2014, MaxMem= 1048576000 cpu: 1297.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 01:40:57 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 Thu Oct 23 01:40:57 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 01:41:48 2014, MaxMem= 1048576000 cpu: 407.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 9.57052749D-02-3.69539774D-01 4.96577538D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528628 0.000415025 0.000693434 2 6 0.000471474 -0.001064360 0.000434524 3 6 -0.001083855 -0.000961006 -0.000194244 4 6 -0.000129083 0.000244627 -0.000529273 5 6 0.000607289 -0.000111994 0.000252272 6 1 0.000146637 0.000306626 -0.000013000 7 1 -0.000137910 0.000179321 0.000355445 8 1 -0.000102423 0.000054796 -0.000128064 9 1 -0.000068285 0.000009125 0.000107101 10 8 -0.000057181 -0.000490623 -0.000506515 11 8 -0.000281752 0.000633572 -0.000285319 12 8 0.000739507 0.000882075 -0.000564037 13 1 -0.000132784 -0.000097139 0.000459300 14 8 0.001093762 -0.000547561 -0.000004690 15 1 -0.000790368 0.000181592 0.000076201 16 6 0.001194622 0.000415081 -0.000671500 17 8 -0.000840800 -0.000136335 0.000192758 18 8 -0.000370494 -0.000290443 0.000015126 19 6 0.000234807 0.000261423 0.000076961 20 1 -0.000018023 -0.000148995 0.000012378 21 1 -0.000033721 0.000015461 -0.000006405 22 1 -0.000013832 -0.000064960 -0.000028924 23 6 -0.000538266 0.000018240 0.000690341 24 6 -0.000209861 -0.000062131 -0.000569168 25 6 -0.000195208 -0.000060404 0.000192158 26 6 0.000453363 0.000166858 -0.000223514 27 6 0.000115967 0.000629632 -0.000191976 28 1 0.000094339 0.000024778 -0.000033013 29 1 -0.000062392 -0.000011578 -0.000042224 30 1 -0.000041593 0.000042251 -0.000043313 31 1 -0.000062214 -0.000098038 0.000052522 32 1 0.000109330 -0.000114348 0.000225176 33 8 0.000739734 -0.000198489 0.000604524 34 8 0.000181568 0.000216359 0.000199752 35 8 0.000093852 0.000059881 -0.000049460 36 1 -0.000160000 -0.000077338 -0.000111636 37 8 -0.000103694 -0.000230761 0.000248944 38 1 -0.000029730 -0.000012966 0.000020116 39 6 0.001413244 0.000118779 -0.001897231 40 8 -0.001362768 -0.000507476 0.000398866 41 8 -0.000157422 -0.000048325 0.000846991 42 6 0.000098002 0.000430872 -0.000261581 43 1 0.000004908 -0.000070016 0.000047212 44 1 0.000002248 -0.000074795 0.000027306 45 1 0.000013767 -0.000080156 0.000044574 46 6 -0.000000533 -0.000323453 -0.000133388 47 6 0.000151094 0.000956322 -0.000582515 48 6 0.001341580 -0.000310476 0.000942692 49 6 -0.001023723 -0.000705093 0.000029107 50 6 0.000368429 0.000000631 -0.000006690 51 1 -0.000061097 -0.000215172 -0.000028745 52 1 -0.000104034 0.000333150 0.000041238 53 1 0.000098677 0.000033577 -0.000087790 54 1 -0.000049654 -0.000023774 -0.000166483 55 1 -0.000186661 -0.000359453 0.000197244 56 8 0.000540610 0.000163037 -0.000386553 57 8 -0.001310908 0.000022374 -0.001802880 58 1 0.000767585 -0.000427748 0.001799167 59 8 0.000295911 0.000209432 0.000388273 60 1 -0.000800231 -0.000296347 -0.000484396 61 8 -0.000212441 0.000749334 -0.000150061 62 1 0.000205484 -0.000147694 -0.000012842 63 6 0.000184428 0.000339895 -0.000116561 64 8 0.000518407 -0.000149987 0.000240022 65 8 0.000080458 -0.000317168 0.000097224 66 6 -0.000522111 0.000045183 -0.000067246 67 1 -0.000271508 0.000186425 0.000219953 68 1 0.000058103 0.000074500 0.000061037 69 1 0.000248870 0.000053757 0.000094839 70 19 -0.000612867 0.000362611 -0.000003538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001897231 RMS 0.000466089 Leave Link 716 at Thu Oct 23 01:41:48 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001938716 RMS 0.000313107 Search for a local minimum. Step number 54 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31311D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 54 DE= -1.14D-04 DEPred=-9.42D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 4.7299D+00 5.8625D-01 Trust test= 1.21D+00 RLast= 1.95D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 1 0 1 1 1 1 1 1 1 ITU= 0 0 1 1 1 1 0 1 1 1 0 0 -1 1 0 1 0 0 -1 0 ITU= 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00139 0.00193 0.00330 0.00378 0.00493 Eigenvalues --- 0.00576 0.00647 0.00761 0.00846 0.00915 Eigenvalues --- 0.00925 0.01012 0.01122 0.01285 0.01462 Eigenvalues --- 0.01516 0.01532 0.01544 0.01582 0.01648 Eigenvalues --- 0.01673 0.01815 0.01902 0.01972 0.02231 Eigenvalues --- 0.02440 0.02544 0.02605 0.02786 0.03007 Eigenvalues --- 0.03318 0.03405 0.03619 0.04064 0.04229 Eigenvalues --- 0.04415 0.04543 0.04552 0.04663 0.04704 Eigenvalues --- 0.04796 0.04904 0.05001 0.05106 0.05261 Eigenvalues --- 0.05349 0.05528 0.05613 0.05722 0.05888 Eigenvalues --- 0.06041 0.06049 0.06231 0.06335 0.06486 Eigenvalues --- 0.06534 0.06729 0.06739 0.06920 0.07100 Eigenvalues --- 0.07155 0.07258 0.07331 0.07601 0.07666 Eigenvalues --- 0.07766 0.08169 0.08719 0.08798 0.09301 Eigenvalues --- 0.09663 0.09780 0.10155 0.10242 0.10361 Eigenvalues --- 0.10446 0.10678 0.10742 0.10814 0.10941 Eigenvalues --- 0.11242 0.12024 0.12628 0.12909 0.14540 Eigenvalues --- 0.14997 0.15251 0.15520 0.15709 0.15763 Eigenvalues --- 0.15896 0.15954 0.15982 0.15991 0.16009 Eigenvalues --- 0.16019 0.16020 0.16022 0.16123 0.16331 Eigenvalues --- 0.16483 0.16721 0.17096 0.17321 0.17670 Eigenvalues --- 0.17936 0.18132 0.18204 0.19042 0.19732 Eigenvalues --- 0.20258 0.20484 0.21596 0.21866 0.22355 Eigenvalues --- 0.22813 0.23239 0.23963 0.24277 0.24398 Eigenvalues --- 0.24657 0.24973 0.25122 0.25636 0.25986 Eigenvalues --- 0.26389 0.26503 0.26882 0.27085 0.27217 Eigenvalues --- 0.27623 0.28204 0.28978 0.29293 0.29935 Eigenvalues --- 0.30459 0.30691 0.31019 0.31199 0.31327 Eigenvalues --- 0.31484 0.31558 0.31642 0.31744 0.31781 Eigenvalues --- 0.31886 0.31924 0.31989 0.32218 0.32326 Eigenvalues --- 0.32402 0.33194 0.33949 0.34003 0.34010 Eigenvalues --- 0.34088 0.34197 0.34217 0.34280 0.34337 Eigenvalues --- 0.34395 0.34405 0.35132 0.35737 0.39023 Eigenvalues --- 0.39067 0.40702 0.40794 0.41232 0.42045 Eigenvalues --- 0.42326 0.42651 0.42898 0.43624 0.43916 Eigenvalues --- 0.44348 0.44563 0.44974 0.45043 0.45211 Eigenvalues --- 0.45753 0.46435 0.47995 0.48868 0.49917 Eigenvalues --- 0.51840 0.53069 0.55459 0.56321 0.56719 Eigenvalues --- 0.57437 0.57639 0.57771 0.58054 0.58591 Eigenvalues --- 0.64740 0.66955 0.85365 0.94249 0.95367 Eigenvalues --- 0.98470 1.04915 2.42343 2.49104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-4.76293992D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.82D-04 SmlDif= 1.00D-05 RMS Error= 0.6987048046D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.29364 0.22351 -0.51447 -0.06996 0.06727 Iteration 1 RMS(Cart)= 0.01768488 RMS(Int)= 0.00052119 Iteration 2 RMS(Cart)= 0.00057016 RMS(Int)= 0.00002666 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00002664 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002664 ITry= 1 IFail=0 DXMaxC= 1.10D-01 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53885 -0.00019 0.00028 0.00009 0.00037 2.53922 R2 2.57505 0.00046 -0.00078 -0.00045 -0.00124 2.57381 R3 2.85145 -0.00024 0.00003 -0.00032 -0.00030 2.85116 R4 2.89272 0.00024 -0.00091 0.00001 -0.00090 2.89182 R5 2.06367 0.00002 -0.00049 -0.00048 -0.00098 2.06270 R6 2.71237 -0.00026 0.00155 0.00072 0.00227 2.71464 R7 2.66343 -0.00009 0.00106 0.00076 0.00182 2.66525 R8 2.90709 -0.00026 0.00018 -0.00052 -0.00034 2.90676 R9 2.07637 -0.00015 0.00043 0.00008 0.00050 2.07687 R10 2.68002 0.00095 -0.00263 -0.00068 -0.00331 2.67671 R11 2.84379 0.00016 -0.00046 0.00001 -0.00045 2.84334 R12 2.07147 0.00003 0.00035 0.00041 0.00077 2.07224 R13 2.70495 0.00019 0.00061 0.00079 0.00140 2.70635 R14 2.04834 0.00004 -0.00012 0.00005 -0.00007 2.04827 R15 2.69419 -0.00032 0.00089 0.00012 0.00101 2.69520 R16 1.84218 -0.00041 0.00034 -0.00017 0.00016 1.84234 R17 1.83031 0.00013 -0.00006 0.00006 0.00000 1.83031 R18 2.51412 0.00056 0.00010 0.00056 0.00066 2.51478 R19 2.30271 -0.00046 0.00027 -0.00003 0.00024 2.30295 R20 2.72502 -0.00016 0.00165 0.00077 0.00242 2.72744 R21 2.06013 0.00003 -0.00016 -0.00003 -0.00019 2.05994 R22 2.06524 0.00004 -0.00013 -0.00010 -0.00022 2.06502 R23 2.06296 0.00007 -0.00020 -0.00012 -0.00032 2.06263 R24 2.91784 -0.00022 0.00249 0.00088 0.00337 2.92121 R25 2.06530 0.00006 0.00009 0.00011 0.00021 2.06551 R26 2.70069 0.00100 -0.00164 -0.00068 -0.00231 2.69838 R27 2.88586 0.00072 -0.00120 -0.00008 -0.00129 2.88458 R28 2.90359 -0.00007 0.00050 0.00038 0.00087 2.90446 R29 2.07176 0.00008 -0.00044 -0.00019 -0.00062 2.07114 R30 2.69253 0.00017 0.00093 0.00038 0.00132 2.69385 R31 2.67609 0.00058 -0.00139 -0.00024 -0.00163 2.67446 R32 2.93948 -0.00031 0.00067 0.00002 0.00068 2.94016 R33 2.08160 -0.00004 0.00001 -0.00011 -0.00010 2.08150 R34 2.66845 0.00008 -0.00036 0.00006 -0.00031 2.66814 R35 2.92286 0.00010 -0.00135 -0.00093 -0.00228 2.92058 R36 2.07650 0.00000 0.00001 -0.00004 -0.00003 2.07646 R37 2.67576 0.00035 -0.00027 0.00024 -0.00003 2.67573 R38 2.07251 0.00003 -0.00002 -0.00012 -0.00015 2.07236 R39 2.70092 0.00006 0.00044 0.00004 0.00048 2.70139 R40 1.86016 -0.00019 0.00023 0.00016 0.00039 1.86055 R41 1.83314 0.00001 0.00007 0.00002 0.00009 1.83323 R42 2.50858 -0.00038 0.00040 -0.00022 0.00018 2.50876 R43 2.30932 0.00037 0.00000 0.00023 0.00023 2.30954 R44 7.07279 0.00017 -0.01351 -0.00946 -0.02297 7.04982 R45 2.73895 0.00020 -0.00108 -0.00056 -0.00165 2.73731 R46 2.06410 -0.00001 0.00006 0.00002 0.00008 2.06418 R47 2.06302 -0.00005 0.00017 0.00007 0.00024 2.06326 R48 2.05686 -0.00001 0.00006 0.00001 0.00007 2.05693 R49 2.90360 0.00022 -0.00079 0.00001 -0.00078 2.90282 R50 2.07732 -0.00017 0.00001 -0.00042 -0.00041 2.07691 R51 2.70338 -0.00011 0.00120 0.00106 0.00225 2.70563 R52 2.89603 0.00018 -0.00014 0.00032 0.00018 2.89622 R53 2.92912 -0.00060 0.00176 0.00083 0.00259 2.93171 R54 2.06638 0.00034 -0.00060 0.00011 -0.00050 2.06589 R55 2.69912 -0.00046 -0.00181 -0.00169 -0.00350 2.69562 R56 2.66139 -0.00067 0.00202 0.00141 0.00343 2.66482 R57 2.89458 0.00058 -0.00210 0.00011 -0.00199 2.89259 R58 2.07668 -0.00031 0.00034 -0.00023 0.00011 2.07679 R59 2.68037 -0.00008 -0.00017 -0.00016 -0.00033 2.68004 R60 2.97192 -0.00028 0.00003 -0.00036 -0.00033 2.97159 R61 2.06479 0.00007 -0.00010 -0.00006 -0.00016 2.06462 R62 2.70589 -0.00061 0.00127 0.00051 0.00178 2.70767 R63 2.05334 0.00013 -0.00023 -0.00013 -0.00036 2.05298 R64 1.82896 0.00194 -0.00186 0.00065 -0.00121 1.82775 R65 1.84066 -0.00096 0.00083 -0.00013 0.00070 1.84136 R66 1.84093 -0.00011 0.00008 -0.00009 -0.00001 1.84092 R67 2.51196 0.00058 -0.00026 0.00039 0.00012 2.51209 R68 2.30641 -0.00015 0.00000 0.00007 0.00007 2.30648 R69 2.73193 -0.00030 0.00120 0.00040 0.00160 2.73353 R70 2.05963 -0.00013 -0.00027 -0.00037 -0.00064 2.05899 R71 2.06283 0.00001 0.00023 0.00029 0.00052 2.06335 R72 2.06012 0.00008 -0.00034 -0.00014 -0.00047 2.05965 A1 2.17481 -0.00018 0.00027 -0.00013 0.00011 2.17493 A2 2.18427 -0.00003 -0.00011 -0.00010 -0.00021 2.18406 A3 1.90243 0.00019 -0.00022 -0.00001 -0.00022 1.90221 A4 1.95680 0.00024 0.00060 0.00060 0.00121 1.95800 A5 1.92879 -0.00006 -0.00003 -0.00038 -0.00044 1.92835 A6 1.95371 -0.00102 0.00053 -0.00044 0.00009 1.95380 A7 1.90947 -0.00004 0.00012 -0.00012 0.00001 1.90948 A8 1.95098 0.00048 -0.00031 0.00112 0.00081 1.95179 A9 1.75380 0.00043 -0.00109 -0.00096 -0.00204 1.75176 A10 1.90175 0.00005 -0.00108 -0.00071 -0.00180 1.89995 A11 1.89828 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0.00322 0.00351 -0.01978 D120 -0.66519 0.00073 0.02158 0.02696 0.04843 -0.61676 D121 -1.07302 -0.00001 0.00450 0.00484 0.00934 -1.06368 D122 1.03902 0.00001 0.00437 0.00479 0.00915 1.04817 D123 3.12525 0.00002 0.00406 0.00454 0.00860 3.13385 D124 -2.93416 -0.00003 -0.00190 -0.00038 -0.00229 -2.93645 D125 1.29376 0.00006 -0.00186 0.00007 -0.00179 1.29197 D126 -0.83480 0.00008 -0.00184 0.00002 -0.00182 -0.83662 D127 1.27331 0.00008 -0.00145 0.00060 -0.00086 1.27245 D128 -0.78196 0.00016 -0.00141 0.00105 -0.00036 -0.78231 D129 -2.91051 0.00019 -0.00139 0.00100 -0.00039 -2.91090 D130 -0.89064 -0.00006 -0.00070 -0.00063 -0.00133 -0.89197 D131 -2.94590 0.00003 -0.00066 -0.00018 -0.00083 -2.94674 D132 1.20873 0.00005 -0.00064 -0.00023 -0.00087 1.20786 D133 1.30390 0.00008 0.00283 -0.00050 0.00233 1.30623 D134 -0.75300 0.00018 0.00221 0.00011 0.00232 -0.75068 D135 -2.81815 0.00009 0.00197 -0.00013 0.00184 -2.81631 D136 2.78065 0.00010 -0.00618 -0.00128 -0.00747 2.77318 D137 -0.43074 0.00022 -0.00629 -0.00429 -0.01058 -0.44131 D138 -1.44152 -0.00006 -0.00452 -0.00142 -0.00594 -1.44745 D139 1.63029 0.00006 -0.00463 -0.00442 -0.00905 1.62124 D140 0.65803 -0.00010 -0.00482 -0.00147 -0.00629 0.65174 D141 -2.55335 0.00002 -0.00493 -0.00447 -0.00940 -2.56276 D142 1.51271 0.00007 0.00438 -0.00021 0.00418 1.51689 D143 -0.55874 -0.00013 0.00565 -0.00092 0.00474 -0.55400 D144 -2.69611 -0.00038 0.00491 -0.00146 0.00345 -2.69266 D145 -0.51932 0.00013 0.00036 0.00021 0.00057 -0.51874 D146 -2.59077 -0.00008 0.00163 -0.00050 0.00114 -2.58963 D147 1.55505 -0.00032 0.00089 -0.00105 -0.00015 1.55489 D148 -2.66073 0.00016 0.00204 -0.00120 0.00084 -2.65989 D149 1.55101 -0.00004 0.00332 -0.00191 0.00140 1.55241 D150 -0.58636 -0.00029 0.00257 -0.00246 0.00011 -0.58625 D151 -0.59128 -0.00009 -0.00175 -0.00032 -0.00207 -0.59335 D152 -2.69115 0.00009 -0.00550 0.00019 -0.00530 -2.69645 D153 1.49105 0.00020 -0.00579 0.00175 -0.00404 1.48701 D154 -2.86698 0.00028 -0.00364 0.00205 -0.00160 -2.86858 D155 -0.76088 0.00025 -0.00387 0.00163 -0.00223 -0.76311 D156 1.26809 0.00013 -0.00131 0.00065 -0.00066 1.26743 D157 0.94576 0.00000 0.00109 0.00008 0.00117 0.94693 D158 3.05295 -0.00004 0.00118 0.00037 0.00155 3.05450 D159 -1.21530 -0.00002 0.00134 0.00008 0.00141 -1.21389 D160 3.01226 0.00008 -0.00004 0.00022 0.00018 3.01244 D161 -1.16373 0.00004 0.00005 0.00052 0.00057 -1.16317 D162 0.85120 0.00005 0.00020 0.00022 0.00042 0.85163 D163 -1.18102 -0.00008 0.00219 0.00053 0.00272 -1.17829 D164 0.92618 -0.00012 0.00228 0.00082 0.00311 0.92929 D165 2.94111 -0.00011 0.00244 0.00053 0.00297 2.94408 D166 0.80550 0.00008 0.00924 0.00879 0.01803 0.82353 D167 2.92026 0.00007 0.00842 0.00783 0.01624 2.93651 D168 -1.30171 -0.00008 0.00948 0.00846 0.01795 -1.28377 D169 -2.32272 -0.00026 -0.00034 -0.00067 -0.00101 -2.32372 D170 -0.28564 -0.00004 -0.00039 -0.00056 -0.00095 -0.28659 D171 1.83588 0.00000 -0.00031 -0.00013 -0.00045 1.83544 D172 1.87023 -0.00015 -0.00145 -0.00158 -0.00303 1.86720 D173 -2.37588 0.00007 -0.00150 -0.00147 -0.00297 -2.37885 D174 -0.25435 0.00011 -0.00143 -0.00104 -0.00247 -0.25682 D175 -0.17689 -0.00019 -0.00071 -0.00005 -0.00076 -0.17765 D176 1.86018 0.00002 -0.00076 0.00006 -0.00069 1.85949 D177 -2.30148 0.00007 -0.00068 0.00049 -0.00020 -2.30167 D178 1.65027 -0.00013 -0.00269 -0.00272 -0.00541 1.64486 D179 -0.51833 -0.00004 -0.00282 -0.00285 -0.00567 -0.52400 D180 -2.60005 -0.00014 -0.00178 -0.00185 -0.00363 -2.60368 D181 0.14191 -0.00021 -0.00077 -0.01040 -0.01116 0.13074 D182 -2.93113 -0.00031 -0.00060 -0.00743 -0.00803 -2.93916 D183 -1.44091 -0.00034 0.02200 0.01164 0.03363 -1.40728 D184 0.69621 -0.00016 0.02082 0.01168 0.03250 0.72871 D185 2.76859 -0.00010 0.02038 0.01117 0.03156 2.80015 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.110316 0.001800 NO RMS Displacement 0.017648 0.001200 NO Predicted change in Energy=-9.121273D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 01:41:49 2014, MaxMem= 1048576000 cpu: 2.0 (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 -4.017490 0.308982 1.702453 2 6 0 -3.110817 -0.911527 -0.172675 3 6 0 -4.099598 -0.089126 -1.001975 4 6 0 -5.452014 -0.051957 -0.270116 5 6 0 -5.230646 0.430725 1.137694 6 1 0 -4.252084 -0.590363 -1.968093 7 1 0 -6.095108 0.660097 -0.801058 8 1 0 -6.007714 0.992502 1.643072 9 1 0 -3.414179 -1.956527 -0.086720 10 8 0 -2.964754 -0.347394 1.140347 11 8 0 -1.789929 -0.786531 -0.651038 12 8 0 -3.646014 1.243864 -1.156063 13 1 0 -2.925767 1.261360 -1.812886 14 8 0 -6.028799 -1.359752 -0.359619 15 1 0 -6.272572 -1.649661 0.531805 16 6 0 -3.522844 1.113182 2.879298 17 8 0 -4.232593 1.221656 3.999756 18 8 0 -2.474481 1.723632 2.763364 19 6 0 -5.339557 0.354718 4.325579 20 1 0 -5.326577 0.268259 5.412141 21 1 0 -6.278370 0.815277 4.008343 22 1 0 -5.225904 -0.629216 3.866965 23 6 0 -0.089630 -0.826957 -2.249377 24 6 0 0.981359 -1.199616 -0.102646 25 6 0 0.815662 -2.671525 -0.512923 26 6 0 -0.622914 -2.933691 -1.044417 27 6 0 -1.247408 -1.653817 -1.644839 28 1 0 0.512323 -1.459839 -2.906498 29 1 0 0.960622 -3.278807 0.394524 30 1 0 -0.511811 -3.662250 -1.859437 31 1 0 -2.000745 -1.910226 -2.399403 32 1 0 0.293691 -0.984124 0.723119 33 8 0 0.697430 -0.307127 -1.177340 34 8 0 2.278448 -0.957300 0.409035 35 8 0 1.720056 -3.031394 -1.535704 36 1 0 2.635341 -2.981113 -1.176418 37 8 0 -1.510430 -3.397402 -0.043337 38 1 0 -1.270654 -4.310243 0.181014 39 6 0 -0.593938 0.385610 -3.027458 40 8 0 -0.431137 0.209777 -4.333232 41 8 0 -1.098222 1.379895 -2.526694 42 6 0 -0.910169 1.265368 -5.201835 43 1 0 -1.987155 1.397041 -5.075677 44 1 0 -0.395458 2.200001 -4.970257 45 1 0 -0.676565 0.932537 -6.211512 46 6 0 3.856027 0.806396 0.713829 47 6 0 5.951482 -0.297173 0.889619 48 6 0 5.746473 -0.564659 -0.624728 49 6 0 4.338670 -1.103299 -0.891130 50 6 0 3.227553 -0.159224 -0.302155 51 1 0 4.426654 1.565492 0.160588 52 1 0 6.476191 -1.324493 -0.937687 53 1 0 4.208562 -1.191784 -1.972292 54 1 0 2.739649 0.400334 -1.095305 55 1 0 6.293289 -1.199131 1.404177 56 8 0 4.737485 0.051621 1.552447 57 8 0 6.913338 0.730571 0.974059 58 1 0 7.261199 0.770800 1.875644 59 8 0 5.882807 0.621302 -1.390392 60 1 0 6.694592 1.061811 -1.079870 61 8 0 4.222685 -2.430074 -0.362698 62 1 0 3.847001 -2.338361 0.531427 63 6 0 2.792505 1.560800 1.519245 64 8 0 3.074899 2.112978 2.695040 65 8 0 1.678169 1.731444 1.051436 66 6 0 4.400154 2.208024 3.266958 67 1 0 4.679398 1.263791 3.733450 68 1 0 5.137304 2.484376 2.510364 69 1 0 4.314662 2.997064 4.013975 70 19 0 -0.902554 1.690917 0.453680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1316067 0.0567589 0.0483594 Leave Link 202 at Thu Oct 23 01:41:49 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 5883.7883808873 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 23 01:41:49 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= 9.77D-04 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 Thu Oct 23 01:41:50 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 Thu Oct 23 01:41:50 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_input0081-185347/Gau-62841.chk" B after Tr= 0.001771 0.004302 -0.003532 Rot= 1.000000 0.000616 0.000098 -0.000040 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= -2771.82986110963 Leave Link 401 at Thu Oct 23 01:42:02 2014, MaxMem= 1048576000 cpu: 93.4 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00050373342 DIIS: error= 9.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00050373342 IErMin= 1 ErrMin= 9.17D-04 ErrMax= 9.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 1.66D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.909 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=1.62D-02 OVMax= 1.34D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.15D-04 CP: 1.00D+00 E= -2772.00340931632 Delta-E= -0.002905582907 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00340931632 IErMin= 2 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-05 BMatP= 1.66D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: -0.617D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.616D-01 0.106D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=1.93D-03 DE=-2.91D-03 OVMax= 2.41D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.01D-05 CP: 1.00D+00 1.08D+00 E= -2772.00342546035 Delta-E= -0.000016144024 Rises=F Damp=F DIIS: error= 9.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00342546035 IErMin= 3 ErrMin= 9.92D-05 ErrMax= 9.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-05 BMatP= 2.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-01 0.603D+00 0.443D+00 Coeff: -0.466D-01 0.603D+00 0.443D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.83D-06 MaxDP=7.66D-04 DE=-1.61D-05 OVMax= 8.85D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.77D-06 CP: 1.00D+00 1.10D+00 6.15D-01 E= -2772.00345159600 Delta-E= -0.000026135656 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00345159600 IErMin= 4 ErrMin= 2.85D-05 ErrMax= 2.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 2.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.209D+00 0.234D+00 0.575D+00 Coeff: -0.183D-01 0.209D+00 0.234D+00 0.575D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=2.08D-04 DE=-2.61D-05 OVMax= 3.29D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.25D-06 CP: 1.00D+00 1.10D+00 6.29D-01 7.72D-01 E= -2772.00345288517 Delta-E= -0.000001289169 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00345288517 IErMin= 5 ErrMin= 1.56D-05 ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-07 BMatP= 2.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-02 0.450D-01 0.843D-01 0.370D+00 0.506D+00 Coeff: -0.480D-02 0.450D-01 0.843D-01 0.370D+00 0.506D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=8.83D-05 DE=-1.29D-06 OVMax= 1.59D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.66D-07 CP: 1.00D+00 1.10D+00 6.44D-01 8.31D-01 6.61D-01 E= -2772.00345329127 Delta-E= -0.000000406093 Rises=F Damp=F DIIS: error= 3.59D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00345329127 IErMin= 6 ErrMin= 3.59D-06 ErrMax= 3.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-08 BMatP= 5.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03-0.412D-02 0.151D-01 0.131D+00 0.298D+00 0.561D+00 Coeff: -0.106D-03-0.412D-02 0.151D-01 0.131D+00 0.298D+00 0.561D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.99D-07 MaxDP=3.38D-05 DE=-4.06D-07 OVMax= 4.79D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.53D-07 CP: 1.00D+00 1.10D+00 6.48D-01 8.45D-01 6.96D-01 CP: 6.50D-01 E= -2772.00345333195 Delta-E= -0.000000040687 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00345333195 IErMin= 7 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-09 BMatP= 5.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.456D-03-0.732D-02-0.455D-03 0.342D-01 0.117D+00 0.322D+00 Coeff-Com: 0.535D+00 Coeff: 0.456D-03-0.732D-02-0.455D-03 0.342D-01 0.117D+00 0.322D+00 Coeff: 0.535D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=8.51D-06 DE=-4.07D-08 OVMax= 1.30D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.64D-08 CP: 1.00D+00 1.10D+00 6.49D-01 8.48D-01 7.09D-01 CP: 6.86D-01 6.29D-01 E= -2772.00345333708 Delta-E= -0.000000005130 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00345333708 IErMin= 8 ErrMin= 4.45D-07 ErrMax= 4.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-10 BMatP= 6.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-03-0.351D-02-0.142D-02 0.704D-02 0.365D-01 0.120D+00 Coeff-Com: 0.269D+00 0.572D+00 Coeff: 0.237D-03-0.351D-02-0.142D-02 0.704D-02 0.365D-01 0.120D+00 Coeff: 0.269D+00 0.572D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.92D-08 MaxDP=4.44D-06 DE=-5.13D-09 OVMax= 6.08D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.96D-08 CP: 1.00D+00 1.10D+00 6.49D-01 8.49D-01 7.12D-01 CP: 6.95D-01 6.61D-01 7.17D-01 E= -2772.00345333702 Delta-E= 0.000000000065 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2772.00345333708 IErMin= 9 ErrMin= 2.15D-07 ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 3.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.911D-04-0.128D-02-0.924D-03-0.781D-03 0.620D-02 0.300D-01 Coeff-Com: 0.973D-01 0.387D+00 0.483D+00 Coeff: 0.911D-04-0.128D-02-0.924D-03-0.781D-03 0.620D-02 0.300D-01 Coeff: 0.973D-01 0.387D+00 0.483D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=1.79D-06 DE= 6.55D-11 OVMax= 3.02D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.10D+00 6.49D-01 8.49D-01 7.12D-01 CP: 6.98D-01 6.74D-01 7.73D-01 6.67D-01 E= -2772.00345333744 Delta-E= -0.000000000422 Rises=F Damp=F DIIS: error= 7.61D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00345333744 IErMin=10 ErrMin= 7.61D-08 ErrMax= 7.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-12 BMatP= 1.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-04-0.250D-03-0.325D-03-0.136D-02-0.124D-02 0.129D-02 Coeff-Com: 0.192D-01 0.143D+00 0.271D+00 0.569D+00 Coeff: 0.199D-04-0.250D-03-0.325D-03-0.136D-02-0.124D-02 0.129D-02 Coeff: 0.192D-01 0.143D+00 0.271D+00 0.569D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.14D-09 MaxDP=4.41D-07 DE=-4.22D-10 OVMax= 7.82D-07 SCF Done: E(RB3LYP) = -2772.00345334 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0072 KE= 2.752188649916D+03 PE=-1.824939075962D+04 EE= 6.841410275483D+03 Leave Link 502 at Thu Oct 23 01:44:43 2014, MaxMem= 1048576000 cpu: 1286.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 01:44:44 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 Thu Oct 23 01:44:44 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 01:45:35 2014, MaxMem= 1048576000 cpu: 400.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 5.74102495D-02-3.69811839D-01 5.12718195D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000968992 0.000560633 0.000762639 2 6 0.001090252 -0.000665919 0.000850623 3 6 -0.001505160 -0.001669825 -0.000269519 4 6 -0.000115479 0.000056388 -0.000851372 5 6 0.001003307 -0.000122502 0.000638348 6 1 0.000240525 0.000404858 -0.000080267 7 1 -0.000252710 0.000223281 0.000445508 8 1 -0.000223301 0.000035728 -0.000109200 9 1 -0.000161888 -0.000100094 0.000072026 10 8 -0.000021379 -0.001105217 -0.001058381 11 8 -0.000352905 0.000561629 -0.000349560 12 8 0.000842869 0.001674066 -0.000514290 13 1 -0.000389255 -0.000296603 0.000483664 14 8 0.001500750 -0.000331226 0.000055653 15 1 -0.001004557 0.000268251 0.000018381 16 6 0.001379381 0.000932053 -0.000649858 17 8 -0.001255500 -0.000645197 0.000042647 18 8 -0.000302899 -0.000430481 0.000078508 19 6 0.000746305 0.000818144 -0.000043525 20 1 -0.000032985 -0.000243115 0.000035139 21 1 -0.000064375 0.000019201 -0.000057461 22 1 -0.000014596 -0.000178085 -0.000131727 23 6 -0.001056406 -0.000568582 0.000896750 24 6 -0.000897690 -0.000280545 -0.001043173 25 6 -0.000144897 0.000116797 0.000346167 26 6 0.000687396 -0.000063236 -0.000113464 27 6 0.000300915 0.001367261 -0.000229531 28 1 0.000176394 0.000063359 -0.000024631 29 1 -0.000029477 -0.000090642 -0.000061771 30 1 -0.000050447 -0.000004403 -0.000042156 31 1 -0.000016813 -0.000187849 -0.000009904 32 1 0.000038895 -0.000167104 0.000396259 33 8 0.001217099 -0.000065710 0.001072163 34 8 0.000371939 0.000763571 0.000165953 35 8 0.000187513 -0.000002931 -0.000205654 36 1 -0.000374804 -0.000087546 -0.000028949 37 8 -0.000111395 -0.000254458 0.000281995 38 1 -0.000034864 0.000045251 -0.000001024 39 6 0.000753603 0.000165650 -0.002417577 40 8 -0.000965524 -0.000898485 0.000769785 41 8 -0.000026407 0.000043511 0.001052586 42 6 -0.000082874 0.000856417 -0.000556218 43 1 0.000020996 -0.000127497 0.000059629 44 1 0.000010896 -0.000131368 0.000076189 45 1 0.000029085 -0.000143764 0.000079262 46 6 0.000251087 -0.000585183 0.000527181 47 6 0.001428510 0.001675703 -0.001457685 48 6 0.001705064 -0.000310928 0.001740670 49 6 -0.001644574 -0.001282244 0.000089179 50 6 0.000463929 -0.000192948 -0.000005812 51 1 -0.000087291 -0.000152965 -0.000063475 52 1 -0.000111200 0.000448201 -0.000065558 53 1 0.000222025 0.000037840 -0.000135668 54 1 -0.000090492 0.000065665 -0.000194939 55 1 -0.000349174 -0.000608270 0.000209377 56 8 -0.000104569 0.000527969 -0.000328341 57 8 -0.002163629 -0.000531466 -0.002303591 58 1 0.001030134 -0.000396843 0.002388688 59 8 0.000757632 0.000100429 0.000187708 60 1 -0.001285687 -0.000360007 -0.000444881 61 8 0.000087589 0.001117539 -0.000355199 62 1 0.000169358 -0.000094853 -0.000131360 63 6 0.000243442 0.000561439 -0.000265437 64 8 0.000794539 -0.000424236 0.000473291 65 8 -0.000216602 -0.000436347 0.000112461 66 6 -0.000808577 0.000065623 -0.000590838 67 1 -0.000352179 0.000170454 0.000387687 68 1 0.000067332 0.000074565 0.000143331 69 1 0.000326634 0.000149361 0.000134664 70 19 -0.000473844 0.000267835 0.000117887 ------------------------------------------------------------------- Cartesian Forces: Max 0.002417577 RMS 0.000675561 Leave Link 716 at Thu Oct 23 01:45:35 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002582054 RMS 0.000369443 Search for a local minimum. Step number 55 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36944D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 52 53 54 55 DE= -1.28D-04 DEPred=-9.12D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 4.7299D+00 6.7006D-01 Trust test= 1.40D+00 RLast= 2.23D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 1 0 1 1 1 1 1 1 ITU= 1 0 0 1 1 1 1 0 1 1 1 0 0 -1 1 0 1 0 0 -1 ITU= 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00064 0.00195 0.00328 0.00380 0.00485 Eigenvalues --- 0.00524 0.00668 0.00749 0.00844 0.00917 Eigenvalues --- 0.00926 0.01002 0.01101 0.01294 0.01467 Eigenvalues --- 0.01515 0.01540 0.01573 0.01594 0.01646 Eigenvalues --- 0.01673 0.01859 0.01901 0.01971 0.02254 Eigenvalues --- 0.02438 0.02547 0.02587 0.02779 0.03038 Eigenvalues --- 0.03324 0.03401 0.03617 0.04070 0.04228 Eigenvalues --- 0.04447 0.04542 0.04551 0.04662 0.04701 Eigenvalues --- 0.04806 0.04903 0.05003 0.05100 0.05266 Eigenvalues --- 0.05367 0.05539 0.05618 0.05729 0.05895 Eigenvalues --- 0.06044 0.06107 0.06228 0.06347 0.06488 Eigenvalues --- 0.06526 0.06756 0.06759 0.06937 0.07092 Eigenvalues --- 0.07154 0.07269 0.07321 0.07597 0.07660 Eigenvalues --- 0.07898 0.08131 0.08752 0.08800 0.09357 Eigenvalues --- 0.09682 0.09773 0.10166 0.10255 0.10355 Eigenvalues --- 0.10444 0.10694 0.10765 0.10813 0.10945 Eigenvalues --- 0.11230 0.12033 0.12615 0.12901 0.14537 Eigenvalues --- 0.14992 0.15279 0.15532 0.15714 0.15762 Eigenvalues --- 0.15902 0.15962 0.15985 0.16008 0.16016 Eigenvalues --- 0.16020 0.16021 0.16031 0.16164 0.16327 Eigenvalues --- 0.16547 0.16687 0.17054 0.17362 0.17624 Eigenvalues --- 0.17986 0.18106 0.18204 0.19028 0.19799 Eigenvalues --- 0.20265 0.20470 0.21616 0.21901 0.22361 Eigenvalues --- 0.22840 0.23157 0.24002 0.24245 0.24409 Eigenvalues --- 0.24747 0.24994 0.25135 0.25609 0.25999 Eigenvalues --- 0.26381 0.26514 0.26868 0.27014 0.27507 Eigenvalues --- 0.27871 0.28366 0.29008 0.29336 0.30146 Eigenvalues --- 0.30487 0.30629 0.31004 0.31267 0.31443 Eigenvalues --- 0.31548 0.31625 0.31650 0.31744 0.31779 Eigenvalues --- 0.31889 0.31943 0.31983 0.32213 0.32372 Eigenvalues --- 0.32696 0.33407 0.33946 0.34003 0.34019 Eigenvalues --- 0.34115 0.34205 0.34217 0.34285 0.34361 Eigenvalues --- 0.34397 0.34405 0.35230 0.35742 0.39063 Eigenvalues --- 0.39212 0.40729 0.41010 0.41693 0.42222 Eigenvalues --- 0.42373 0.42657 0.42912 0.43629 0.44120 Eigenvalues --- 0.44393 0.44610 0.44951 0.45100 0.45243 Eigenvalues --- 0.45907 0.46520 0.48087 0.49729 0.50400 Eigenvalues --- 0.52161 0.53447 0.56039 0.56441 0.56712 Eigenvalues --- 0.57445 0.57642 0.57794 0.58050 0.58669 Eigenvalues --- 0.66327 0.70364 0.89237 0.94448 0.95363 Eigenvalues --- 0.98488 1.11214 2.41799 2.54267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-6.94164431D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.09D-04 SmlDif= 1.00D-05 RMS Error= 0.1089960250D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.54682 0.17884 -0.27098 -0.51117 0.05649 Iteration 1 RMS(Cart)= 0.03690419 RMS(Int)= 0.00606157 Iteration 2 RMS(Cart)= 0.00607991 RMS(Int)= 0.00026353 Iteration 3 RMS(Cart)= 0.00022029 RMS(Int)= 0.00014839 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00014839 ITry= 1 IFail=0 DXMaxC= 2.59D-01 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53922 -0.00042 0.00069 0.00000 0.00070 2.53992 R2 2.57381 0.00053 -0.00227 -0.00074 -0.00303 2.57077 R3 2.85116 -0.00027 -0.00004 -0.00049 -0.00053 2.85063 R4 2.89182 0.00057 -0.00237 0.00019 -0.00220 2.88961 R5 2.06270 0.00015 -0.00123 -0.00063 -0.00185 2.06084 R6 2.71464 -0.00095 0.00342 0.00098 0.00435 2.71900 R7 2.66525 -0.00049 0.00242 0.00131 0.00372 2.66898 R8 2.90676 -0.00044 0.00017 -0.00125 -0.00106 2.90569 R9 2.07687 -0.00015 0.00106 0.00041 0.00147 2.07834 R10 2.67671 0.00145 -0.00612 -0.00163 -0.00775 2.66896 R11 2.84334 0.00041 -0.00100 0.00027 -0.00070 2.84264 R12 2.07224 0.00008 0.00112 0.00091 0.00202 2.07426 R13 2.70635 -0.00015 0.00180 0.00089 0.00268 2.70903 R14 2.04827 0.00013 -0.00009 0.00012 0.00002 2.04829 R15 2.69520 -0.00063 0.00162 0.00040 0.00202 2.69722 R16 1.84234 -0.00062 0.00047 -0.00029 0.00018 1.84252 R17 1.83031 0.00019 -0.00015 0.00010 -0.00005 1.83026 R18 2.51478 0.00018 0.00006 0.00070 0.00077 2.51555 R19 2.30295 -0.00048 0.00071 0.00003 0.00074 2.30369 R20 2.72744 -0.00078 0.00364 0.00124 0.00488 2.73232 R21 2.05994 0.00005 -0.00035 -0.00001 -0.00035 2.05959 R22 2.06502 0.00008 -0.00027 -0.00014 -0.00042 2.06460 R23 2.06263 0.00021 -0.00044 -0.00011 -0.00055 2.06209 R24 2.92121 -0.00107 0.00539 0.00130 0.00668 2.92789 R25 2.06551 0.00007 0.00028 0.00027 0.00056 2.06607 R26 2.69838 0.00112 -0.00375 -0.00123 -0.00496 2.69342 R27 2.88458 0.00069 -0.00264 -0.00067 -0.00331 2.88127 R28 2.90446 -0.00010 0.00124 0.00062 0.00186 2.90633 R29 2.07114 0.00024 -0.00093 -0.00017 -0.00110 2.07003 R30 2.69385 -0.00022 0.00216 0.00053 0.00271 2.69656 R31 2.67446 0.00079 -0.00294 -0.00080 -0.00374 2.67072 R32 2.94016 -0.00035 0.00143 -0.00001 0.00140 2.94156 R33 2.08150 -0.00001 -0.00001 -0.00009 -0.00010 2.08140 R34 2.66814 0.00007 -0.00069 -0.00005 -0.00073 2.66741 R35 2.92058 0.00042 -0.00341 -0.00136 -0.00480 2.91578 R36 2.07646 0.00003 0.00002 0.00004 0.00006 2.07652 R37 2.67573 0.00036 -0.00049 0.00023 -0.00026 2.67547 R38 2.07236 0.00006 -0.00004 0.00009 0.00005 2.07241 R39 2.70139 -0.00006 0.00101 -0.00006 0.00095 2.70234 R40 1.86055 -0.00036 0.00064 0.00010 0.00074 1.86129 R41 1.83323 -0.00005 0.00012 -0.00004 0.00007 1.83331 R42 2.50876 -0.00049 0.00075 -0.00044 0.00031 2.50907 R43 2.30954 0.00048 0.00018 0.00040 0.00058 2.31012 R44 7.04982 0.00024 -0.04056 -0.01523 -0.05579 6.99403 R45 2.73731 0.00055 -0.00266 -0.00077 -0.00344 2.73387 R46 2.06418 -0.00003 0.00014 0.00002 0.00016 2.06433 R47 2.06326 -0.00009 0.00041 0.00011 0.00052 2.06378 R48 2.05693 -0.00002 0.00014 0.00004 0.00017 2.05711 R49 2.90282 0.00020 -0.00138 -0.00050 -0.00188 2.90094 R50 2.07691 -0.00012 -0.00018 -0.00027 -0.00044 2.07647 R51 2.70563 -0.00051 0.00307 0.00176 0.00482 2.71045 R52 2.89622 0.00024 -0.00028 0.00012 -0.00015 2.89606 R53 2.93171 -0.00095 0.00513 0.00016 0.00529 2.93700 R54 2.06589 0.00049 -0.00121 0.00031 -0.00090 2.06499 R55 2.69562 0.00016 -0.00461 -0.00261 -0.00722 2.68840 R56 2.66482 -0.00145 0.00514 0.00154 0.00668 2.67150 R57 2.89259 0.00099 -0.00427 0.00013 -0.00414 2.88845 R58 2.07679 -0.00036 0.00060 -0.00033 0.00027 2.07706 R59 2.68004 -0.00013 -0.00077 -0.00002 -0.00079 2.67925 R60 2.97159 -0.00006 0.00021 0.00024 0.00046 2.97205 R61 2.06462 0.00010 -0.00016 -0.00009 -0.00024 2.06438 R62 2.70767 -0.00114 0.00312 0.00031 0.00343 2.71111 R63 2.05298 0.00022 -0.00057 0.00005 -0.00053 2.05245 R64 1.82775 0.00258 -0.00333 0.00064 -0.00269 1.82506 R65 1.84136 -0.00138 0.00159 -0.00039 0.00120 1.84256 R66 1.84092 -0.00019 0.00010 -0.00022 -0.00012 1.84080 R67 2.51209 0.00051 -0.00031 0.00029 -0.00002 2.51207 R68 2.30648 0.00009 0.00014 0.00007 0.00022 2.30670 R69 2.73353 -0.00064 0.00287 0.00040 0.00327 2.73680 R70 2.05899 -0.00007 -0.00094 -0.00028 -0.00122 2.05778 R71 2.06335 -0.00004 0.00090 0.00018 0.00108 2.06443 R72 2.05965 0.00017 -0.00081 -0.00012 -0.00093 2.05872 A1 2.17493 -0.00017 0.00066 -0.00031 0.00025 2.17518 A2 2.18406 0.00009 0.00020 -0.00050 -0.00025 2.18381 A3 1.90221 0.00006 -0.00109 0.00053 -0.00052 1.90169 A4 1.95800 0.00013 0.00122 0.00105 0.00230 1.96030 A5 1.92835 -0.00007 -0.00077 -0.00059 -0.00153 1.92682 A6 1.95380 -0.00070 0.00119 -0.00077 0.00045 1.95424 A7 1.90948 0.00007 0.00066 0.00031 0.00103 1.91051 A8 1.95179 0.00054 0.00105 0.00149 0.00251 1.95430 A9 1.75176 0.00003 -0.00388 -0.00180 -0.00564 1.74613 A10 1.89995 0.00006 -0.00322 -0.00116 -0.00444 1.89552 A11 1.89751 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-0.01418 D120 -0.61676 0.00053 0.06419 0.05297 0.11650 -0.50027 D121 -1.06368 -0.00004 0.01339 0.00707 0.02046 -1.04322 D122 1.04817 -0.00001 0.01313 0.00706 0.02019 1.06836 D123 3.13385 0.00002 0.01232 0.00664 0.01895 -3.13038 D124 -2.93645 0.00031 -0.00338 -0.00110 -0.00449 -2.94094 D125 1.29197 0.00002 -0.00379 -0.00155 -0.00535 1.28662 D126 -0.83662 0.00005 -0.00344 -0.00075 -0.00419 -0.84081 D127 1.27245 0.00044 -0.00127 0.00026 -0.00100 1.27145 D128 -0.78231 0.00015 -0.00168 -0.00019 -0.00186 -0.78417 D129 -2.91090 0.00018 -0.00133 0.00062 -0.00070 -2.91160 D130 -0.89197 0.00022 -0.00113 0.00003 -0.00109 -0.89307 D131 -2.94674 -0.00007 -0.00154 -0.00042 -0.00195 -2.94869 D132 1.20786 -0.00004 -0.00118 0.00039 -0.00079 1.20707 D133 1.30623 0.00013 0.00670 0.00006 0.00677 1.31300 D134 -0.75068 0.00021 0.00603 0.00071 0.00673 -0.74395 D135 -2.81631 -0.00007 0.00552 0.00109 0.00660 -2.80971 D136 2.77318 0.00019 -0.01118 0.00712 -0.00407 2.76911 D137 -0.44131 0.00037 -0.01584 0.00446 -0.01138 -0.45270 D138 -1.44745 -0.00008 -0.00772 0.00820 0.00047 -1.44698 D139 1.62124 0.00011 -0.01239 0.00554 -0.00684 1.61440 D140 0.65174 -0.00002 -0.00868 0.00715 -0.00153 0.65021 D141 -2.56276 0.00016 -0.01334 0.00450 -0.00884 -2.57160 D142 1.51689 0.00001 0.00757 0.00080 0.00839 1.52528 D143 -0.55400 -0.00027 0.00991 -0.00045 0.00947 -0.54453 D144 -2.69266 -0.00050 0.00761 -0.00099 0.00663 -2.68603 D145 -0.51874 0.00017 0.00147 -0.00057 0.00090 -0.51784 D146 -2.58963 -0.00011 0.00380 -0.00183 0.00198 -2.58765 D147 1.55489 -0.00034 0.00150 -0.00237 -0.00086 1.55403 D148 -2.65989 0.00023 0.00219 -0.00108 0.00111 -2.65878 D149 1.55241 -0.00005 0.00453 -0.00234 0.00218 1.55459 D150 -0.58625 -0.00028 0.00223 -0.00288 -0.00065 -0.58690 D151 -0.59335 -0.00020 -0.00544 0.00045 -0.00498 -0.59833 D152 -2.69645 0.00016 -0.01165 -0.00026 -0.01189 -2.70834 D153 1.48701 0.00027 -0.01003 0.00010 -0.00994 1.47707 D154 -2.86858 0.00033 -0.01104 -0.00124 -0.01231 -2.88089 D155 -0.76311 0.00027 -0.01137 -0.00245 -0.01379 -0.77690 D156 1.26743 0.00010 -0.00832 -0.00154 -0.00986 1.25757 D157 0.94693 -0.00002 0.00337 -0.00001 0.00336 0.95029 D158 3.05450 -0.00003 0.00410 -0.00035 0.00375 3.05825 D159 -1.21389 -0.00013 0.00384 -0.00100 0.00284 -1.21104 D160 3.01244 0.00012 0.00100 0.00051 0.00151 3.01395 D161 -1.16317 0.00010 0.00172 0.00017 0.00189 -1.16128 D162 0.85163 0.00000 0.00147 -0.00048 0.00099 0.85262 D163 -1.17829 -0.00016 0.00538 0.00120 0.00658 -1.17172 D164 0.92929 -0.00018 0.00610 0.00086 0.00696 0.93625 D165 2.94408 -0.00028 0.00585 0.00021 0.00606 2.95014 D166 0.82353 -0.00008 0.02121 0.01337 0.03458 0.85812 D167 2.93651 -0.00003 0.01859 0.01204 0.03062 2.96713 D168 -1.28377 -0.00025 0.02089 0.01315 0.03405 -1.24972 D169 -2.32372 -0.00011 -0.00293 -0.00065 -0.00357 -2.32730 D170 -0.28659 -0.00012 -0.00284 0.00073 -0.00210 -0.28869 D171 1.83544 -0.00006 -0.00265 0.00057 -0.00208 1.83336 D172 1.86720 0.00006 -0.00637 -0.00063 -0.00699 1.86021 D173 -2.37885 0.00005 -0.00628 0.00075 -0.00552 -2.38437 D174 -0.25682 0.00011 -0.00609 0.00059 -0.00550 -0.26232 D175 -0.17765 -0.00011 -0.00390 0.00083 -0.00307 -0.18071 D176 1.85949 -0.00013 -0.00381 0.00221 -0.00160 1.85789 D177 -2.30167 -0.00007 -0.00362 0.00205 -0.00157 -2.30325 D178 1.64486 -0.00011 -0.00559 -0.00556 -0.01116 1.63370 D179 -0.52400 0.00013 -0.00555 -0.00631 -0.01186 -0.53586 D180 -2.60368 -0.00019 -0.00303 -0.00536 -0.00839 -2.61207 D181 0.13074 -0.00020 -0.00948 -0.01165 -0.02115 0.10960 D182 -2.93916 -0.00037 -0.00475 -0.00905 -0.01379 -2.95294 D183 -1.40728 -0.00055 0.05633 0.00622 0.06255 -1.34472 D184 0.72871 -0.00026 0.05412 0.00592 0.06002 0.78873 D185 2.80015 -0.00022 0.05210 0.00612 0.05824 2.85839 Item Value Threshold Converged? Maximum Force 0.002582 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.258988 0.001800 NO RMS Displacement 0.038326 0.001200 NO Predicted change in Energy=-1.675401D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 01:45:35 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 -4.021279 0.334276 1.691527 2 6 0 -3.095665 -0.913655 -0.152442 3 6 0 -4.099595 -0.135923 -1.004180 4 6 0 -5.450059 -0.109961 -0.269421 5 6 0 -5.238601 0.408789 1.126641 6 1 0 -4.246567 -0.673186 -1.952512 7 1 0 -6.112242 0.574488 -0.815210 8 1 0 -6.026291 0.965710 1.620853 9 1 0 -3.381361 -1.958535 -0.026325 10 8 0 -2.950193 -0.297098 1.139428 11 8 0 -1.776162 -0.781544 -0.638469 12 8 0 -3.679746 1.198515 -1.198472 13 1 0 -2.935924 1.216770 -1.828599 14 8 0 -5.963965 -1.446853 -0.330310 15 1 0 -6.409622 -1.643753 0.506755 16 6 0 -3.549964 1.175213 2.851796 17 8 0 -4.259936 1.286473 3.972323 18 8 0 -2.520203 1.814399 2.720871 19 6 0 -5.331181 0.381164 4.323640 20 1 0 -5.325591 0.344386 5.412892 21 1 0 -6.286838 0.782283 3.978002 22 1 0 -5.163863 -0.614699 3.910122 23 6 0 -0.080751 -0.810460 -2.247625 24 6 0 0.986563 -1.195620 -0.100186 25 6 0 0.816937 -2.666509 -0.516166 26 6 0 -0.617633 -2.925438 -1.062050 27 6 0 -1.242031 -1.640672 -1.645348 28 1 0 0.515987 -1.441358 -2.911861 29 1 0 0.951417 -3.275517 0.391672 30 1 0 -0.496927 -3.639735 -1.888294 31 1 0 -2.000962 -1.885281 -2.398259 32 1 0 0.297288 -0.976695 0.722557 33 8 0 0.706753 -0.299728 -1.175030 34 8 0 2.282377 -0.961259 0.412956 35 8 0 1.730583 -3.024638 -1.530766 36 1 0 2.642677 -2.981053 -1.161551 37 8 0 -1.509720 -3.410607 -0.075504 38 1 0 -1.270390 -4.327676 0.131578 39 6 0 -0.585791 0.408627 -3.011478 40 8 0 -0.452351 0.240420 -4.321747 41 8 0 -1.078917 1.401697 -2.496639 42 6 0 -0.942823 1.302555 -5.172777 43 1 0 -2.012049 1.455345 -5.009233 44 1 0 -0.403819 2.228642 -4.961747 45 1 0 -0.751220 0.966727 -6.190373 46 6 0 3.865266 0.800522 0.709293 47 6 0 5.955901 -0.305719 0.893713 48 6 0 5.751730 -0.578185 -0.622729 49 6 0 4.345379 -1.116984 -0.883855 50 6 0 3.234688 -0.168369 -0.300752 51 1 0 4.442595 1.553419 0.155002 52 1 0 6.481441 -1.339657 -0.932206 53 1 0 4.211021 -1.214592 -1.963580 54 1 0 2.748497 0.386804 -1.097644 55 1 0 6.305617 -1.201364 1.412952 56 8 0 4.743909 0.042506 1.552285 57 8 0 6.919120 0.726319 0.968837 58 1 0 7.259059 0.777649 1.871352 59 8 0 5.886441 0.606940 -1.389206 60 1 0 6.714436 1.033543 -1.100865 61 8 0 4.228923 -2.441901 -0.346019 62 1 0 3.863847 -2.344453 0.551817 63 6 0 2.804850 1.564170 1.509923 64 8 0 3.083554 2.119941 2.684895 65 8 0 1.696249 1.744643 1.031989 66 6 0 4.403884 2.189528 3.275923 67 1 0 4.683118 1.226185 3.699911 68 1 0 5.145418 2.501535 2.536856 69 1 0 4.306909 2.944540 4.055284 70 19 0 -0.903115 1.720478 0.434730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1316811 0.0566266 0.0483607 Leave Link 202 at Thu Oct 23 01:45:35 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 5882.5016067734 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 23 01:45:35 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= 9.76D-04 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 Thu Oct 23 01:45:37 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 Thu Oct 23 01:45:37 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_input0081-185347/Gau-62841.chk" B after Tr= 0.003473 0.008292 -0.005033 Rot= 0.999999 0.001241 0.000301 0.000039 Ang= 0.15 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -2771.82978549202 Leave Link 401 at Thu Oct 23 01:45:48 2014, MaxMem= 1048576000 cpu: 92.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.98855730439 DIIS: error= 2.57D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.98855730439 IErMin= 1 ErrMin= 2.57D-03 ErrMax= 2.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-03 BMatP= 8.53D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.57D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.909 Goal= None Shift= 0.000 GapD= 0.909 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.63D-04 MaxDP=3.83D-02 OVMax= 3.18D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.63D-04 CP: 1.00D+00 E= -2772.00335329247 Delta-E= -0.014795988081 Rises=F Damp=F DIIS: error= 3.50D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00335329247 IErMin= 2 ErrMin= 3.50D-04 ErrMax= 3.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 8.53D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.50D-03 Coeff-Com: -0.541D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.539D-01 0.105D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.02D-05 MaxDP=4.13D-03 DE=-1.48D-02 OVMax= 5.10D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.56D-05 CP: 1.00D+00 1.08D+00 E= -2772.00342794551 Delta-E= -0.000074653035 Rises=F Damp=F DIIS: error= 2.97D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00342794551 IErMin= 3 ErrMin= 2.97D-04 ErrMax= 2.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-04 BMatP= 1.60D-04 IDIUse=3 WtCom= 3.67D-01 WtEn= 6.33D-01 Coeff-Com: -0.456D-01 0.595D+00 0.451D+00 Coeff-En: 0.000D+00 0.340D+00 0.660D+00 Coeff: -0.167D-01 0.434D+00 0.583D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.01D-05 MaxDP=2.20D-03 DE=-7.47D-05 OVMax= 2.05D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.75D-05 CP: 1.00D+00 1.10D+00 4.76D-01 E= -2772.00353887256 Delta-E= -0.000110927045 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00353887256 IErMin= 4 ErrMin= 1.40D-04 ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-05 BMatP= 1.60D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: -0.188D-01 0.204D+00 0.375D+00 0.441D+00 Coeff-En: 0.000D+00 0.000D+00 0.262D+00 0.738D+00 Coeff: -0.187D-01 0.203D+00 0.374D+00 0.441D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=9.32D-04 DE=-1.11D-04 OVMax= 1.22D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.37D-06 CP: 1.00D+00 1.10D+00 6.23D-01 5.90D-01 E= -2772.00358747206 Delta-E= -0.000048599502 Rises=F Damp=F DIIS: error= 3.86D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00358747206 IErMin= 5 ErrMin= 3.86D-05 ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-06 BMatP= 6.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-02 0.357D-01 0.172D+00 0.291D+00 0.506D+00 Coeff: -0.472D-02 0.357D-01 0.172D+00 0.291D+00 0.506D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=2.60D-04 DE=-4.86D-05 OVMax= 3.44D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 1.00D+00 1.10D+00 6.35D-01 6.37D-01 6.53D-01 E= -2772.00358988348 Delta-E= -0.000002411427 Rises=F Damp=F DIIS: error= 9.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00358988348 IErMin= 6 ErrMin= 9.10D-06 ErrMax= 9.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 3.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-03-0.627D-02 0.465D-01 0.103D+00 0.284D+00 0.574D+00 Coeff: -0.177D-03-0.627D-02 0.465D-01 0.103D+00 0.284D+00 0.574D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.02D-07 MaxDP=6.96D-05 DE=-2.41D-06 OVMax= 9.41D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.99D-07 CP: 1.00D+00 1.10D+00 6.41D-01 6.50D-01 6.77D-01 CP: 6.80D-01 E= -2772.00359006624 Delta-E= -0.000000182752 Rises=F Damp=F DIIS: error= 2.77D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00359006624 IErMin= 7 ErrMin= 2.77D-06 ErrMax= 2.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-08 BMatP= 2.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-03-0.776D-02 0.736D-02 0.264D-01 0.108D+00 0.331D+00 Coeff-Com: 0.535D+00 Coeff: 0.435D-03-0.776D-02 0.736D-02 0.264D-01 0.108D+00 0.331D+00 Coeff: 0.535D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.22D-07 MaxDP=1.79D-05 DE=-1.83D-07 OVMax= 4.50D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.75D-07 CP: 1.00D+00 1.10D+00 6.41D-01 6.52D-01 6.95D-01 CP: 7.24D-01 6.05D-01 E= -2772.00359009305 Delta-E= -0.000000026812 Rises=F Damp=F DIIS: error= 9.29D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00359009305 IErMin= 8 ErrMin= 9.29D-07 ErrMax= 9.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 3.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-03-0.384D-02 0.216D-03 0.621D-02 0.368D-01 0.133D+00 Coeff-Com: 0.289D+00 0.538D+00 Coeff: 0.249D-03-0.384D-02 0.216D-03 0.621D-02 0.368D-01 0.133D+00 Coeff: 0.289D+00 0.538D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.83D-08 MaxDP=1.06D-05 DE=-2.68D-08 OVMax= 2.08D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.46D-08 CP: 1.00D+00 1.10D+00 6.42D-01 6.52D-01 6.96D-01 CP: 7.29D-01 6.51D-01 6.90D-01 E= -2772.00359009476 Delta-E= -0.000000001710 Rises=F Damp=F DIIS: error= 5.45D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00359009476 IErMin= 9 ErrMin= 5.45D-07 ErrMax= 5.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-10 BMatP= 2.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.877D-04-0.121D-02-0.119D-02-0.550D-03 0.533D-02 0.294D-01 Coeff-Com: 0.978D-01 0.357D+00 0.513D+00 Coeff: 0.877D-04-0.121D-02-0.119D-02-0.550D-03 0.533D-02 0.294D-01 Coeff: 0.978D-01 0.357D+00 0.513D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.19D-08 MaxDP=3.93D-06 DE=-1.71D-09 OVMax= 1.02D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.61D-08 CP: 1.00D+00 1.10D+00 6.42D-01 6.53D-01 6.97D-01 CP: 7.32D-01 6.61D-01 7.64D-01 6.18D-01 E= -2772.00359009546 Delta-E= -0.000000000698 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00359009546 IErMin=10 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-11 BMatP= 6.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-04-0.240D-03-0.706D-03-0.103D-02-0.124D-02 0.139D-02 Coeff-Com: 0.223D-01 0.140D+00 0.294D+00 0.546D+00 Coeff: 0.211D-04-0.240D-03-0.706D-03-0.103D-02-0.124D-02 0.139D-02 Coeff: 0.223D-01 0.140D+00 0.294D+00 0.546D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=1.12D-06 DE=-6.98D-10 OVMax= 1.81D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.68D-09 CP: 1.00D+00 1.10D+00 6.42D-01 6.53D-01 6.97D-01 CP: 7.32D-01 6.65D-01 7.78D-01 6.66D-01 7.46D-01 E= -2772.00359009537 Delta-E= 0.000000000091 Rises=F Damp=F DIIS: error= 3.92D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2772.00359009546 IErMin=11 ErrMin= 3.92D-08 ErrMax= 3.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-12 BMatP= 5.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-06 0.304D-04-0.239D-03-0.510D-03-0.144D-02-0.319D-02 Coeff-Com: -0.429D-03 0.310D-01 0.102D+00 0.314D+00 0.559D+00 Coeff: 0.207D-06 0.304D-04-0.239D-03-0.510D-03-0.144D-02-0.319D-02 Coeff: -0.429D-03 0.310D-01 0.102D+00 0.314D+00 0.559D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.35D-09 MaxDP=2.50D-07 DE= 9.09D-11 OVMax= 5.13D-07 SCF Done: E(RB3LYP) = -2772.00359010 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0072 KE= 2.752186580038D+03 PE=-1.824695059262D+04 EE= 6.840258815713D+03 Leave Link 502 at Thu Oct 23 01:48:47 2014, MaxMem= 1048576000 cpu: 1423.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 01:48:47 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 Thu Oct 23 01:48:47 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 01:49:38 2014, MaxMem= 1048576000 cpu: 403.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-6.00597498D-02-3.72047877D-01 5.04029385D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002384729 0.001165882 0.001201342 2 6 0.002615378 0.000589306 0.001750354 3 6 -0.002699323 -0.003316996 -0.000331060 4 6 0.000026008 -0.001009481 -0.001773771 5 6 0.001966836 0.000100080 0.001541818 6 1 0.000436219 0.000781474 -0.000126690 7 1 -0.000510208 -0.000035464 0.000598484 8 1 -0.000444629 -0.000102441 -0.000048443 9 1 -0.000185616 -0.000312249 0.000011775 10 8 0.000212933 -0.002802460 -0.002286965 11 8 -0.000776187 0.000060917 -0.000736810 12 8 0.001357713 0.003509803 -0.000946171 13 1 -0.000764680 -0.000574742 0.000726481 14 8 0.001884933 0.000776299 0.000223987 15 1 -0.001475390 0.000336186 0.000034974 16 6 0.002039598 0.001756952 -0.000846259 17 8 -0.002104133 -0.001683316 -0.000057710 18 8 -0.000360251 -0.000686784 0.000211302 19 6 0.001602493 0.001992619 -0.000278502 20 1 -0.000071038 -0.000401008 0.000100549 21 1 -0.000125164 -0.000049018 -0.000132956 22 1 -0.000044963 -0.000371965 -0.000266541 23 6 -0.002092835 -0.001495415 0.001252514 24 6 -0.002206446 -0.000723739 -0.001990596 25 6 -0.000218298 0.000494795 0.000714451 26 6 0.001202282 -0.000526482 0.000066815 27 6 0.000773261 0.002709716 -0.000356200 28 1 0.000312374 0.000183978 0.000018793 29 1 0.000021513 -0.000230040 -0.000146829 30 1 -0.000097453 -0.000046126 -0.000039781 31 1 0.000135987 -0.000356955 -0.000035813 32 1 -0.000006743 -0.000290376 0.000679694 33 8 0.002215728 -0.000046442 0.002039218 34 8 0.001266714 0.001677442 0.000051482 35 8 0.000446188 -0.000187090 -0.000413714 36 1 -0.000707387 -0.000175542 -0.000031437 37 8 -0.000191285 -0.000322924 0.000383495 38 1 -0.000037123 0.000122520 0.000002068 39 6 -0.000803692 0.000609080 -0.003405512 40 8 -0.000146761 -0.001860569 0.001461208 41 8 0.000126773 0.000143195 0.001282601 42 6 -0.000381559 0.001732810 -0.001148114 43 1 0.000047356 -0.000245880 0.000077872 44 1 0.000016201 -0.000250369 0.000172624 45 1 0.000049426 -0.000248054 0.000142155 46 6 0.000727018 -0.001103508 0.001918072 47 6 0.004010578 0.002907912 -0.003478446 48 6 0.002401622 -0.000405456 0.003341099 49 6 -0.002941972 -0.002331347 0.000086849 50 6 0.000778699 -0.000547255 -0.000104008 51 1 -0.000282507 -0.000133926 -0.000116343 52 1 -0.000145009 0.000701387 -0.000268765 53 1 0.000413965 0.000052436 -0.000199302 54 1 -0.000037763 0.000222444 -0.000220853 55 1 -0.000683029 -0.001093808 0.000226001 56 8 -0.001211889 0.001342144 -0.000174447 57 8 -0.003937951 -0.001549779 -0.003166824 58 1 0.001708303 -0.000270343 0.003724999 59 8 0.001671984 -0.000106427 -0.000341378 60 1 -0.002166931 -0.000468744 -0.000330029 61 8 0.000320442 0.001972938 -0.000632705 62 1 0.000087837 -0.000071673 -0.000251708 63 6 0.000107279 0.001013433 -0.000973756 64 8 0.001379364 -0.000958469 0.001086710 65 8 -0.000713305 -0.000567277 0.000318588 66 6 -0.001441202 0.000215120 -0.001608476 67 1 -0.000566047 0.000141453 0.000742949 68 1 0.000062590 0.000087894 0.000348879 69 1 0.000534691 0.000320770 0.000253837 70 19 0.000003212 0.000238957 0.000472872 ------------------------------------------------------------------- Cartesian Forces: Max 0.004010578 RMS 0.001251197 Leave Link 716 at Thu Oct 23 01:49:38 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 0.004069237 RMS 0.000661422 Search for a local minimum. Step number 56 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .66142D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 55 56 DE= -1.37D-04 DEPred=-1.68D-04 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 5.22D-01 DXNew= 4.7299D+00 1.5664D+00 Trust test= 8.16D-01 RLast= 5.22D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 1 1 1 1 1 ITU= 1 1 0 0 1 1 1 1 0 1 1 1 0 0 -1 1 0 1 0 0 ITU= -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00089 0.00199 0.00328 0.00381 0.00482 Eigenvalues --- 0.00513 0.00663 0.00752 0.00841 0.00919 Eigenvalues --- 0.00929 0.01004 0.01100 0.01295 0.01466 Eigenvalues --- 0.01512 0.01546 0.01571 0.01595 0.01642 Eigenvalues --- 0.01674 0.01853 0.01901 0.01965 0.02255 Eigenvalues --- 0.02437 0.02548 0.02585 0.02776 0.03059 Eigenvalues --- 0.03329 0.03402 0.03615 0.04073 0.04229 Eigenvalues --- 0.04470 0.04542 0.04570 0.04665 0.04724 Eigenvalues --- 0.04810 0.04907 0.05008 0.05097 0.05267 Eigenvalues --- 0.05375 0.05556 0.05633 0.05775 0.05905 Eigenvalues --- 0.06052 0.06098 0.06218 0.06358 0.06464 Eigenvalues --- 0.06545 0.06773 0.06799 0.06997 0.07090 Eigenvalues --- 0.07178 0.07266 0.07303 0.07583 0.07676 Eigenvalues --- 0.07972 0.08121 0.08796 0.08810 0.09403 Eigenvalues --- 0.09667 0.09755 0.10177 0.10276 0.10342 Eigenvalues --- 0.10439 0.10708 0.10777 0.10813 0.10959 Eigenvalues --- 0.11237 0.12016 0.12597 0.12906 0.14532 Eigenvalues --- 0.15042 0.15292 0.15537 0.15713 0.15755 Eigenvalues --- 0.15903 0.15962 0.15986 0.16011 0.16014 Eigenvalues --- 0.16020 0.16022 0.16043 0.16159 0.16325 Eigenvalues --- 0.16548 0.16684 0.17107 0.17343 0.17576 Eigenvalues --- 0.18036 0.18070 0.18195 0.19023 0.19932 Eigenvalues --- 0.20320 0.20456 0.21596 0.21898 0.22337 Eigenvalues --- 0.22853 0.23122 0.23989 0.24239 0.24411 Eigenvalues --- 0.24726 0.25009 0.25128 0.25605 0.26011 Eigenvalues --- 0.26409 0.26519 0.26813 0.27003 0.27503 Eigenvalues --- 0.27843 0.28483 0.29053 0.29356 0.30180 Eigenvalues --- 0.30512 0.30616 0.30981 0.31257 0.31450 Eigenvalues --- 0.31549 0.31641 0.31673 0.31744 0.31779 Eigenvalues --- 0.31890 0.31963 0.31989 0.32210 0.32364 Eigenvalues --- 0.32810 0.33351 0.33945 0.34004 0.34020 Eigenvalues --- 0.34115 0.34197 0.34217 0.34286 0.34361 Eigenvalues --- 0.34398 0.34405 0.35260 0.35780 0.39061 Eigenvalues --- 0.39221 0.40735 0.40982 0.41694 0.42198 Eigenvalues --- 0.42362 0.42660 0.42937 0.43630 0.44108 Eigenvalues --- 0.44396 0.44609 0.44950 0.45233 0.45270 Eigenvalues --- 0.45895 0.46699 0.48088 0.49741 0.50688 Eigenvalues --- 0.52189 0.53429 0.56050 0.56566 0.56708 Eigenvalues --- 0.57448 0.57643 0.57847 0.58051 0.58641 Eigenvalues --- 0.66539 0.70627 0.91867 0.94809 0.95360 Eigenvalues --- 0.98507 1.14823 2.41425 2.56401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-1.70813481D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.69D-05 SmlDif= 1.00D-05 RMS Error= 0.7585786601D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.45227 -0.92931 -0.35139 0.40305 0.42539 Iteration 1 RMS(Cart)= 0.01489334 RMS(Int)= 0.00032505 Iteration 2 RMS(Cart)= 0.00028671 RMS(Int)= 0.00016926 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00016926 ITry= 1 IFail=0 DXMaxC= 1.24D-01 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53992 -0.00105 -0.00038 -0.00071 -0.00110 2.53882 R2 2.57077 0.00123 0.00104 0.00078 0.00184 2.57261 R3 2.85063 -0.00038 -0.00023 -0.00062 -0.00085 2.84978 R4 2.88961 0.00147 0.00160 0.00088 0.00249 2.89211 R5 2.06084 0.00035 0.00037 -0.00025 0.00012 2.06096 R6 2.71900 -0.00233 -0.00145 0.00035 -0.00106 2.71793 R7 2.66898 -0.00112 -0.00076 0.00052 -0.00024 2.66874 R8 2.90569 -0.00040 -0.00080 0.00023 -0.00058 2.90511 R9 2.07834 -0.00033 -0.00048 0.00002 -0.00046 2.07789 R10 2.66896 0.00298 0.00293 -0.00073 0.00220 2.67117 R11 2.84264 0.00115 0.00075 0.00141 0.00212 2.84476 R12 2.07426 -0.00001 -0.00024 0.00007 -0.00017 2.07409 R13 2.70903 -0.00120 -0.00056 -0.00171 -0.00227 2.70677 R14 2.04829 0.00025 0.00009 -0.00001 0.00009 2.04838 R15 2.69722 -0.00125 -0.00071 0.00036 -0.00036 2.69686 R16 1.84252 -0.00106 -0.00043 -0.00034 -0.00077 1.84175 R17 1.83026 0.00064 0.00015 0.00110 0.00125 1.83152 R18 2.51555 -0.00018 0.00040 0.00008 0.00048 2.51603 R19 2.30369 -0.00069 -0.00044 0.00029 -0.00016 2.30353 R20 2.73232 -0.00188 -0.00144 0.00066 -0.00078 2.73154 R21 2.05959 0.00011 0.00020 -0.00002 0.00018 2.05977 R22 2.06460 0.00013 0.00010 -0.00006 0.00003 2.06463 R23 2.06209 0.00043 0.00018 0.00001 0.00019 2.06228 R24 2.92789 -0.00249 -0.00253 0.00112 -0.00140 2.92649 R25 2.06607 0.00005 -0.00002 0.00004 0.00001 2.06608 R26 2.69342 0.00154 0.00160 -0.00098 0.00060 2.69402 R27 2.88127 0.00093 0.00130 -0.00072 0.00057 2.88184 R28 2.90633 -0.00005 -0.00042 0.00019 -0.00022 2.90610 R29 2.07003 0.00046 0.00045 -0.00011 0.00034 2.07037 R30 2.69656 -0.00085 -0.00097 0.00058 -0.00041 2.69615 R31 2.67072 0.00149 0.00132 -0.00028 0.00104 2.67176 R32 2.94156 -0.00033 -0.00090 0.00002 -0.00086 2.94070 R33 2.08140 0.00001 -0.00005 -0.00001 -0.00005 2.08135 R34 2.66741 0.00024 0.00038 -0.00006 0.00032 2.66773 R35 2.91578 0.00109 0.00134 -0.00012 0.00125 2.91703 R36 2.07652 0.00005 0.00000 -0.00002 -0.00002 2.07650 R37 2.67547 0.00048 0.00044 0.00000 0.00044 2.67590 R38 2.07241 0.00001 0.00005 0.00013 0.00018 2.07258 R39 2.70234 -0.00042 -0.00057 0.00028 -0.00028 2.70206 R40 1.86129 -0.00068 -0.00034 0.00001 -0.00033 1.86096 R41 1.83331 -0.00013 -0.00008 0.00004 -0.00003 1.83327 R42 2.50907 -0.00063 -0.00068 0.00024 -0.00044 2.50864 R43 2.31012 0.00061 0.00009 -0.00017 -0.00008 2.31004 R44 6.99403 0.00053 0.01754 0.00254 0.02008 7.01411 R45 2.73387 0.00126 0.00121 -0.00033 0.00088 2.73475 R46 2.06433 -0.00007 -0.00007 0.00000 -0.00007 2.06427 R47 2.06378 -0.00017 -0.00020 0.00006 -0.00014 2.06364 R48 2.05711 -0.00005 -0.00007 0.00003 -0.00003 2.05707 R49 2.90094 0.00017 0.00055 -0.00005 0.00050 2.90144 R50 2.07647 -0.00018 -0.00006 -0.00028 -0.00033 2.07613 R51 2.71045 -0.00119 -0.00097 0.00067 -0.00029 2.71016 R52 2.89606 0.00065 0.00025 -0.00010 0.00015 2.89622 R53 2.93700 -0.00151 -0.00306 0.00075 -0.00231 2.93469 R54 2.06499 0.00079 0.00086 -0.00015 0.00071 2.06570 R55 2.68840 0.00149 0.00146 -0.00207 -0.00061 2.68779 R56 2.67150 -0.00282 -0.00237 0.00201 -0.00036 2.67114 R57 2.88845 0.00194 0.00253 -0.00093 0.00161 2.89006 R58 2.07706 -0.00051 -0.00055 0.00027 -0.00028 2.07678 R59 2.67925 -0.00017 0.00049 -0.00035 0.00014 2.67939 R60 2.97205 -0.00007 -0.00014 -0.00014 -0.00028 2.97176 R61 2.06438 0.00014 0.00004 0.00008 0.00012 2.06450 R62 2.71111 -0.00212 -0.00174 0.00005 -0.00169 2.70942 R63 2.05245 0.00029 0.00036 -0.00022 0.00014 2.05259 R64 1.82506 0.00407 0.00230 -0.00041 0.00189 1.82695 R65 1.84256 -0.00214 -0.00116 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0.00020 -0.00668 0.00184 -0.00483 -1.40670 D104 0.56918 -0.00024 -0.00521 0.00114 -0.00405 0.56513 D105 2.69786 -0.00025 -0.00605 0.00123 -0.00481 2.69305 D106 2.86623 0.00029 -0.00696 0.00189 -0.00508 2.86116 D107 -1.44591 -0.00015 -0.00549 0.00120 -0.00430 -1.45020 D108 0.68277 -0.00016 -0.00633 0.00128 -0.00505 0.67771 D109 0.76770 0.00028 -0.00674 0.00214 -0.00460 0.76310 D110 2.73874 -0.00017 -0.00527 0.00145 -0.00382 2.73493 D111 -1.41577 -0.00018 -0.00611 0.00153 -0.00457 -1.42034 D112 -1.25626 0.00003 0.00002 0.00058 0.00064 -1.25562 D113 2.87484 -0.00005 -0.00007 0.00006 -0.00005 2.87479 D114 0.82369 0.00004 0.00044 -0.00018 0.00027 0.82396 D115 2.33864 -0.00088 -0.00234 0.00135 -0.00099 2.33765 D116 -1.87953 -0.00053 -0.00128 0.00201 0.00073 -1.87880 D117 0.24360 -0.00015 -0.00216 0.00165 -0.00051 0.24309 D118 3.09991 0.00007 0.00202 -0.00369 -0.00173 3.09818 D119 -0.01418 0.00027 -0.00023 0.00066 -0.00034 -0.01451 D120 -0.50027 -0.00003 -0.01232 0.04109 0.02960 -0.47067 D121 -1.04322 -0.00011 -0.00476 0.00517 0.00040 -1.04282 D122 1.06836 -0.00006 -0.00463 0.00515 0.00052 1.06888 D123 -3.13038 0.00000 -0.00432 0.00483 0.00051 -3.12988 D124 -2.94094 0.00072 0.00105 0.00228 0.00334 -2.93761 D125 1.28662 0.00008 0.00107 0.00120 0.00228 1.28890 D126 -0.84081 -0.00002 0.00134 0.00218 0.00353 -0.83728 D127 1.27145 0.00097 0.00046 0.00323 0.00369 1.27514 D128 -0.78417 0.00033 0.00049 0.00215 0.00264 -0.78154 D129 -2.91160 0.00023 0.00076 0.00314 0.00388 -2.90772 D130 -0.89307 0.00042 0.00028 0.00153 0.00181 -0.89126 D131 -2.94869 -0.00022 0.00030 0.00045 0.00075 -2.94794 D132 1.20707 -0.00032 0.00057 0.00143 0.00200 1.20907 D133 1.31300 0.00003 -0.00393 -0.00118 -0.00511 1.30789 D134 -0.74395 0.00018 -0.00320 -0.00064 -0.00383 -0.74778 D135 -2.80971 -0.00058 -0.00284 -0.00004 -0.00288 -2.81259 D136 2.76911 0.00029 0.00956 -0.00463 0.00494 2.77405 D137 -0.45270 0.00063 0.01136 -0.00695 0.00441 -0.44828 D138 -1.44698 -0.00025 0.00797 -0.00520 0.00279 -1.44419 D139 1.61440 0.00009 0.00978 -0.00752 0.00226 1.61666 D140 0.65021 0.00014 0.00811 -0.00603 0.00208 0.65229 D141 -2.57160 0.00048 0.00991 -0.00835 0.00155 -2.57005 D142 1.52528 -0.00008 -0.00488 -0.00092 -0.00581 1.51946 D143 -0.54453 -0.00055 -0.00698 -0.00146 -0.00845 -0.55299 D144 -2.68603 -0.00072 -0.00622 -0.00307 -0.00930 -2.69533 D145 -0.51784 0.00036 -0.00199 -0.00221 -0.00421 -0.52206 D146 -2.58765 -0.00010 -0.00409 -0.00275 -0.00685 -2.59451 D147 1.55403 -0.00028 -0.00333 -0.00436 -0.00770 1.54634 D148 -2.65878 0.00044 -0.00277 -0.00169 -0.00446 -2.66324 D149 1.55459 -0.00003 -0.00487 -0.00223 -0.00710 1.54750 D150 -0.58690 -0.00020 -0.00411 -0.00384 -0.00794 -0.59485 D151 -0.59833 -0.00046 0.00411 0.00128 0.00538 -0.59295 D152 -2.70834 0.00039 0.00735 0.00020 0.00753 -2.70081 D153 1.47707 0.00060 0.00636 0.00166 0.00802 1.48509 D154 -2.88089 0.00049 0.00187 0.01726 0.01916 -2.86173 D155 -0.77690 0.00041 0.00139 0.01766 0.01902 -0.75788 D156 1.25757 0.00003 0.00027 0.01737 0.01764 1.27520 D157 0.95029 -0.00013 -0.00149 0.00306 0.00157 0.95186 D158 3.05825 -0.00003 -0.00229 0.00289 0.00060 3.05885 D159 -1.21104 -0.00015 -0.00228 0.00304 0.00076 -1.21028 D160 3.01395 0.00011 0.00025 0.00336 0.00361 3.01755 D161 -1.16128 0.00020 -0.00055 0.00319 0.00263 -1.15864 D162 0.85262 0.00009 -0.00054 0.00334 0.00280 0.85542 D163 -1.17172 -0.00046 -0.00183 0.00447 0.00264 -1.16908 D164 0.93625 -0.00037 -0.00263 0.00430 0.00166 0.93791 D165 2.95014 -0.00048 -0.00261 0.00445 0.00183 2.95197 D166 0.85812 -0.00033 -0.00325 0.01766 0.01440 0.87252 D167 2.96713 -0.00022 -0.00264 0.01592 0.01330 2.98043 D168 -1.24972 -0.00055 -0.00339 0.01661 0.01321 -1.23651 D169 -2.32730 0.00020 0.00147 -0.00397 -0.00250 -2.32980 D170 -0.28869 -0.00031 0.00214 -0.00284 -0.00070 -0.28939 D171 1.83336 -0.00019 0.00189 -0.00381 -0.00192 1.83143 D172 1.86021 0.00044 0.00373 -0.00448 -0.00075 1.85946 D173 -2.38437 -0.00007 0.00441 -0.00335 0.00106 -2.38331 D174 -0.26232 0.00005 0.00415 -0.00432 -0.00017 -0.26249 D175 -0.18071 0.00015 0.00284 -0.00431 -0.00146 -0.18217 D176 1.85789 -0.00036 0.00352 -0.00317 0.00035 1.85824 D177 -2.30325 -0.00024 0.00327 -0.00415 -0.00088 -2.30413 D178 1.63370 -0.00013 0.00008 -0.00417 -0.00408 1.62962 D179 -0.53586 0.00040 -0.00019 -0.00340 -0.00359 -0.53946 D180 -2.61207 -0.00024 -0.00126 -0.00324 -0.00450 -2.61657 D181 0.10960 -0.00020 -0.00061 -0.01044 -0.01104 0.09856 D182 -2.95294 -0.00055 -0.00245 -0.00806 -0.01052 -2.96346 D183 -1.34472 -0.00099 -0.03027 0.02203 -0.00824 -1.35297 D184 0.78873 -0.00044 -0.02914 0.02210 -0.00702 0.78171 D185 2.85839 -0.00042 -0.02772 0.02165 -0.00609 2.85229 Item Value Threshold Converged? Maximum Force 0.004069 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.123951 0.001800 NO RMS Displacement 0.014896 0.001200 NO Predicted change in Energy=-3.096404D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 01:49:38 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 -4.026920 0.332742 1.689325 2 6 0 -3.096707 -0.917037 -0.153670 3 6 0 -4.099553 -0.138446 -1.008265 4 6 0 -5.451364 -0.106139 -0.276889 5 6 0 -5.240949 0.414645 1.119783 6 1 0 -4.244079 -0.674042 -1.957634 7 1 0 -6.111323 0.578467 -0.824984 8 1 0 -6.027740 0.975676 1.610868 9 1 0 -3.379109 -1.963455 -0.032453 10 8 0 -2.957196 -0.306261 1.140976 11 8 0 -1.776326 -0.780130 -0.635604 12 8 0 -3.675253 1.195939 -1.201724 13 1 0 -2.922421 1.209911 -1.820527 14 8 0 -5.969290 -1.440285 -0.335668 15 1 0 -6.475214 -1.609210 0.473560 16 6 0 -3.556197 1.170685 2.851416 17 8 0 -4.274647 1.286247 3.966392 18 8 0 -2.521688 1.803583 2.728380 19 6 0 -5.347502 0.381809 4.313314 20 1 0 -5.344865 0.341445 5.402544 21 1 0 -6.301723 0.785129 3.966220 22 1 0 -5.181088 -0.613279 3.897298 23 6 0 -0.077973 -0.805262 -2.240593 24 6 0 0.992488 -1.194703 -0.095841 25 6 0 0.822611 -2.664675 -0.514510 26 6 0 -0.612550 -2.922894 -1.057877 27 6 0 -1.238034 -1.637866 -1.641185 28 1 0 0.520062 -1.434340 -2.905400 29 1 0 0.959279 -3.275867 0.391498 30 1 0 -0.493633 -3.637695 -1.883931 31 1 0 -1.994688 -1.883797 -2.396092 32 1 0 0.305693 -0.979191 0.730107 33 8 0 0.709036 -0.295563 -1.166724 34 8 0 2.289819 -0.961690 0.415595 35 8 0 1.734079 -3.020870 -1.531984 36 1 0 2.646744 -2.978124 -1.164554 37 8 0 -1.503169 -3.407782 -0.069536 38 1 0 -1.263536 -4.324740 0.137611 39 6 0 -0.589203 0.410920 -3.005562 40 8 0 -0.472751 0.231014 -4.315663 41 8 0 -1.072922 1.407726 -2.489125 42 6 0 -0.972138 1.286623 -5.170408 43 1 0 -2.038828 1.443020 -4.994430 44 1 0 -0.428245 2.213106 -4.974587 45 1 0 -0.794192 0.940526 -6.187024 46 6 0 3.873004 0.800988 0.713426 47 6 0 5.966281 -0.304163 0.886750 48 6 0 5.756405 -0.571881 -0.628504 49 6 0 4.349472 -1.113093 -0.886469 50 6 0 3.240555 -0.166423 -0.297267 51 1 0 4.445448 1.556212 0.157585 52 1 0 6.487841 -1.328693 -0.944733 53 1 0 4.212441 -1.207497 -1.966208 54 1 0 2.752884 0.390999 -1.091782 55 1 0 6.314518 -1.203588 1.401219 56 8 0 4.758000 0.044726 1.551070 57 8 0 6.931792 0.725245 0.964861 58 1 0 7.285604 0.759486 1.863920 59 8 0 5.880777 0.616454 -1.391889 60 1 0 6.714124 1.039696 -1.115874 61 8 0 4.235968 -2.438980 -0.352786 62 1 0 3.877066 -2.345132 0.547771 63 6 0 2.814740 1.561427 1.520091 64 8 0 3.096752 2.119897 2.693102 65 8 0 1.702900 1.737468 1.047908 66 6 0 4.415221 2.186976 3.287417 67 1 0 4.684953 1.226060 3.723067 68 1 0 5.162133 2.486148 2.548849 69 1 0 4.321841 2.950022 4.059617 70 19 0 -0.888429 1.718296 0.455360 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1318493 0.0565260 0.0482598 Leave Link 202 at Thu Oct 23 01:49:38 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 5880.4017087283 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 23 01:49:38 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= 9.78D-04 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= 649 650 650 650 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 01:49:40 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 Thu Oct 23 01:49:40 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_input0081-185347/Gau-62841.chk" B after Tr= 0.003107 -0.000090 0.004102 Rot= 1.000000 -0.000310 -0.000061 -0.000081 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -2771.83019141320 Leave Link 401 at Thu Oct 23 01:49:52 2014, MaxMem= 1048576000 cpu: 92.8 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00255580045 DIIS: error= 9.76D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00255580045 IErMin= 1 ErrMin= 9.76D-04 ErrMax= 9.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-04 BMatP= 7.98D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.76D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.909 Goal= None Shift= 0.000 RMSDP=8.01D-05 MaxDP=1.13D-02 OVMax= 9.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.00D-05 CP: 1.00D+00 E= -2772.00394827342 Delta-E= -0.001392472974 Rises=F Damp=F DIIS: error= 8.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00394827342 IErMin= 2 ErrMin= 8.87D-05 ErrMax= 8.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 7.98D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-01 0.105D+01 Coeff: -0.468D-01 0.105D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=1.29D-03 DE=-1.39D-03 OVMax= 1.66D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.57D-05 CP: 1.00D+00 1.08D+00 E= -2772.00395360568 Delta-E= -0.000005332262 Rises=F Damp=F DIIS: error= 8.69D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00395360568 IErMin= 3 ErrMin= 8.69D-05 ErrMax= 8.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-05 BMatP= 1.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-01 0.609D+00 0.436D+00 Coeff: -0.445D-01 0.609D+00 0.436D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.09D-06 MaxDP=6.08D-04 DE=-5.33D-06 OVMax= 8.14D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.63D-06 CP: 1.00D+00 1.10D+00 5.89D-01 E= -2772.00397224657 Delta-E= -0.000018640887 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00397224657 IErMin= 4 ErrMin= 2.59D-05 ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 1.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-01 0.248D+00 0.253D+00 0.520D+00 Coeff: -0.217D-01 0.248D+00 0.253D+00 0.520D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=2.41D-04 DE=-1.86D-05 OVMax= 3.75D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.81D-06 CP: 1.00D+00 1.10D+00 6.03D-01 7.41D-01 E= -2772.00397355013 Delta-E= -0.000001303557 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00397355013 IErMin= 5 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-07 BMatP= 2.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.686D-02 0.644D-01 0.921D-01 0.324D+00 0.527D+00 Coeff: -0.686D-02 0.644D-01 0.921D-01 0.324D+00 0.527D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.56D-07 MaxDP=6.65D-05 DE=-1.30D-06 OVMax= 1.41D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.87D-07 CP: 1.00D+00 1.10D+00 6.13D-01 8.01D-01 7.07D-01 E= -2772.00397379551 Delta-E= -0.000000245382 Rises=F Damp=F DIIS: error= 4.57D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00397379551 IErMin= 6 ErrMin= 4.57D-06 ErrMax= 4.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-08 BMatP= 3.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-03-0.468D-02 0.810D-02 0.823D-01 0.266D+00 0.648D+00 Coeff: -0.158D-03-0.468D-02 0.810D-02 0.823D-01 0.266D+00 0.648D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=2.25D-05 DE=-2.45D-07 OVMax= 3.94D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 1.00D+00 1.10D+00 6.20D-01 8.19D-01 7.54D-01 CP: 7.34D-01 E= -2772.00397381247 Delta-E= -0.000000016957 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00397381247 IErMin= 7 ErrMin= 1.62D-06 ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-09 BMatP= 2.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.532D-03-0.858D-02-0.381D-02 0.173D-01 0.105D+00 0.379D+00 Coeff-Com: 0.510D+00 Coeff: 0.532D-03-0.858D-02-0.381D-02 0.173D-01 0.105D+00 0.379D+00 Coeff: 0.510D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=1.13D-05 DE=-1.70D-08 OVMax= 2.43D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.92D-08 CP: 1.00D+00 1.10D+00 6.20D-01 8.22D-01 7.65D-01 CP: 7.66D-01 5.51D-01 E= -2772.00397381596 Delta-E= -0.000000003489 Rises=F Damp=F DIIS: error= 4.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00397381596 IErMin= 8 ErrMin= 4.54D-07 ErrMax= 4.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-10 BMatP= 4.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-03-0.491D-02-0.314D-02 0.272D-02 0.393D-01 0.169D+00 Coeff-Com: 0.310D+00 0.487D+00 Coeff: 0.339D-03-0.491D-02-0.314D-02 0.272D-02 0.393D-01 0.169D+00 Coeff: 0.310D+00 0.487D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.07D-08 MaxDP=3.88D-06 DE=-3.49D-09 OVMax= 1.08D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.71D-08 CP: 1.00D+00 1.10D+00 6.20D-01 8.23D-01 7.68D-01 CP: 7.76D-01 6.19D-01 6.31D-01 E= -2772.00397381630 Delta-E= -0.000000000342 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00397381630 IErMin= 9 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-11 BMatP= 4.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03-0.151D-02-0.124D-02-0.128D-02 0.611D-02 0.386D-01 Coeff-Com: 0.103D+00 0.291D+00 0.565D+00 Coeff: 0.113D-03-0.151D-02-0.124D-02-0.128D-02 0.611D-02 0.386D-01 Coeff: 0.103D+00 0.291D+00 0.565D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=1.13D-06 DE=-3.42D-10 OVMax= 3.03D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.93D-09 CP: 1.00D+00 1.10D+00 6.20D-01 8.23D-01 7.68D-01 CP: 7.81D-01 6.29D-01 7.12D-01 6.94D-01 E= -2772.00397381647 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 4.12D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00397381647 IErMin=10 ErrMin= 4.12D-08 ErrMax= 4.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-12 BMatP= 5.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-04-0.138D-03-0.231D-03-0.103D-02-0.201D-02-0.209D-02 Coeff-Com: 0.133D-01 0.883D-01 0.299D+00 0.605D+00 Coeff: 0.142D-04-0.138D-03-0.231D-03-0.103D-02-0.201D-02-0.209D-02 Coeff: 0.133D-01 0.883D-01 0.299D+00 0.605D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.54D-09 MaxDP=2.53D-07 DE=-1.76D-10 OVMax= 4.99D-07 SCF Done: E(RB3LYP) = -2772.00397382 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0072 KE= 2.752180347569D+03 PE=-1.824281264578D+04 EE= 6.838226615671D+03 Leave Link 502 at Thu Oct 23 01:52:31 2014, MaxMem= 1048576000 cpu: 1267.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 01:52:31 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 01:52:31 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 01:53:22 2014, MaxMem= 1048576000 cpu: 401.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-5.72624966D-02-3.76606499D-01 4.86441307D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001598724 0.000788095 0.000664691 2 6 0.001817621 0.000456936 0.001751699 3 6 -0.001994088 -0.002511289 0.000083834 4 6 -0.000308836 -0.000550118 -0.001523681 5 6 0.001618172 -0.000100078 0.001058769 6 1 0.000320659 0.000535630 -0.000131534 7 1 -0.000221575 0.000523462 0.000514500 8 1 -0.000391734 -0.000020488 -0.000076429 9 1 -0.000281103 -0.000223700 0.000004156 10 8 0.000013606 -0.002209697 -0.001909445 11 8 -0.000497223 0.000149018 -0.000757817 12 8 0.000626404 0.002818117 -0.000531939 13 1 -0.000552320 -0.000408460 0.000464700 14 8 0.001955272 0.000017926 0.000854986 15 1 -0.001124193 0.000291444 -0.000516955 16 6 0.001745186 0.001492997 -0.000685298 17 8 -0.001767488 -0.001473082 0.000020435 18 8 -0.000302851 -0.000612556 0.000119134 19 6 0.001423258 0.001747547 -0.000299063 20 1 -0.000046657 -0.000322585 0.000062973 21 1 -0.000138011 -0.000039203 -0.000080447 22 1 -0.000045512 -0.000307488 -0.000232558 23 6 -0.001867753 -0.001582123 0.000986177 24 6 -0.002046251 -0.000755013 -0.001628763 25 6 -0.000156977 0.000474790 0.000551349 26 6 0.000874014 -0.000550347 0.000111499 27 6 0.000727428 0.002213667 -0.000181702 28 1 0.000308876 0.000182865 0.000032545 29 1 0.000031361 -0.000170460 -0.000116502 30 1 -0.000077338 -0.000009649 -0.000061009 31 1 0.000180180 -0.000308660 -0.000013824 32 1 -0.000057221 -0.000247720 0.000571939 33 8 0.001966180 0.000039077 0.001716919 34 8 0.001106727 0.001629896 -0.000050343 35 8 0.000384613 -0.000135770 -0.000383496 36 1 -0.000600516 -0.000148927 -0.000000620 37 8 -0.000107842 -0.000200930 0.000292967 38 1 -0.000028456 0.000107200 -0.000012872 39 6 -0.000077298 0.000170606 -0.002287133 40 8 -0.000399667 -0.001287328 0.001193504 41 8 0.000138296 0.000176001 0.000699671 42 6 -0.000335429 0.001539370 -0.000996001 43 1 0.000034350 -0.000218248 0.000069631 44 1 0.000012142 -0.000207141 0.000153127 45 1 0.000039118 -0.000191074 0.000120945 46 6 0.000984980 -0.001003879 0.001932173 47 6 0.004065151 0.002675491 -0.002968807 48 6 0.001656549 -0.000349511 0.002874207 49 6 -0.002369029 -0.002003813 0.000131012 50 6 0.000496521 -0.000538000 -0.000114769 51 1 -0.000203378 -0.000001210 -0.000108503 52 1 -0.000162908 0.000601267 -0.000269126 53 1 0.000373647 0.000072503 -0.000140051 54 1 -0.000093202 0.000228379 -0.000182966 55 1 -0.000601922 -0.000887857 0.000130999 56 8 -0.001798935 0.001196947 0.000091968 57 8 -0.003375448 -0.001596745 -0.002549471 58 1 0.001307961 -0.000193736 0.002759058 59 8 0.001858911 -0.000144662 -0.000438157 60 1 -0.001862165 -0.000159388 -0.000169654 61 8 0.000329356 0.001614791 -0.000505094 62 1 0.000001461 -0.000079585 -0.000189276 63 6 0.000127074 0.000842031 -0.000789205 64 8 0.001052792 -0.000931590 0.000925175 65 8 -0.000542587 -0.000366490 0.000312566 66 6 -0.001205350 0.000137262 -0.001582995 67 1 -0.000395523 0.000011750 0.000593119 68 1 0.000108896 0.000025861 0.000236967 69 1 0.000378432 0.000273076 0.000152109 70 19 -0.000429678 0.000014603 0.000245998 ------------------------------------------------------------------- Cartesian Forces: Max 0.004065151 RMS 0.001051943 Leave Link 716 at Thu Oct 23 01:53:22 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003039451 RMS 0.000552845 Search for a local minimum. Step number 57 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .55284D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 57 DE= -3.84D-04 DEPred=-3.10D-06 R= 1.24D+02 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 4.7299D+00 4.7665D-01 Trust test= 1.24D+02 RLast= 1.59D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 1 1 1 1 ITU= 1 1 1 0 0 1 1 1 1 0 1 1 1 0 0 -1 1 0 1 0 ITU= 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00058 0.00189 0.00322 0.00381 0.00488 Eigenvalues --- 0.00549 0.00660 0.00698 0.00865 0.00876 Eigenvalues --- 0.00932 0.00990 0.01068 0.01243 0.01380 Eigenvalues --- 0.01473 0.01524 0.01562 0.01578 0.01651 Eigenvalues --- 0.01668 0.01782 0.01881 0.01964 0.02216 Eigenvalues --- 0.02438 0.02485 0.02589 0.02772 0.02872 Eigenvalues --- 0.03266 0.03398 0.03616 0.04035 0.04214 Eigenvalues --- 0.04299 0.04543 0.04556 0.04662 0.04777 Eigenvalues --- 0.04808 0.04910 0.04987 0.05079 0.05263 Eigenvalues --- 0.05336 0.05548 0.05614 0.05811 0.05939 Eigenvalues --- 0.06043 0.06117 0.06238 0.06327 0.06446 Eigenvalues --- 0.06517 0.06683 0.06806 0.07003 0.07079 Eigenvalues --- 0.07173 0.07237 0.07315 0.07490 0.07673 Eigenvalues --- 0.07693 0.08135 0.08758 0.08804 0.09221 Eigenvalues --- 0.09655 0.09770 0.10159 0.10245 0.10345 Eigenvalues --- 0.10443 0.10624 0.10750 0.10793 0.10961 Eigenvalues --- 0.11275 0.12281 0.12649 0.12935 0.14543 Eigenvalues --- 0.14837 0.15196 0.15530 0.15715 0.15762 Eigenvalues --- 0.15892 0.15944 0.15974 0.15988 0.16012 Eigenvalues --- 0.16020 0.16020 0.16095 0.16166 0.16300 Eigenvalues --- 0.16479 0.16705 0.17101 0.17258 0.17602 Eigenvalues --- 0.17942 0.18049 0.18127 0.18663 0.19845 Eigenvalues --- 0.20337 0.20451 0.21352 0.21927 0.22305 Eigenvalues --- 0.22849 0.22955 0.23928 0.24218 0.24341 Eigenvalues --- 0.24720 0.24913 0.25126 0.25457 0.25735 Eigenvalues --- 0.26110 0.26505 0.26600 0.26890 0.27241 Eigenvalues --- 0.27603 0.27939 0.29000 0.29149 0.29804 Eigenvalues --- 0.30493 0.30741 0.30791 0.31171 0.31261 Eigenvalues --- 0.31477 0.31565 0.31651 0.31750 0.31777 Eigenvalues --- 0.31871 0.31904 0.32012 0.32126 0.32264 Eigenvalues --- 0.32404 0.33412 0.33946 0.33990 0.34007 Eigenvalues --- 0.34070 0.34205 0.34219 0.34286 0.34316 Eigenvalues --- 0.34394 0.34405 0.34926 0.35625 0.37776 Eigenvalues --- 0.39087 0.39890 0.40742 0.41091 0.41956 Eigenvalues --- 0.42362 0.42660 0.42966 0.43178 0.43751 Eigenvalues --- 0.44163 0.44572 0.44634 0.44974 0.45319 Eigenvalues --- 0.45551 0.46066 0.47297 0.48113 0.49864 Eigenvalues --- 0.52011 0.53105 0.55037 0.56324 0.56722 Eigenvalues --- 0.57451 0.57613 0.57842 0.58051 0.58600 Eigenvalues --- 0.59640 0.66860 0.74273 0.94391 0.95365 Eigenvalues --- 0.98506 1.04423 2.39166 2.53182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-2.95234030D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.14D-04 SmlDif= 1.00D-05 RMS Error= 0.2568324801D-02 NUsed= 5 EDIIS=T DidBck=F Rises=F En-DIIS coefs: 0.96617 0.00000 0.00000 0.00000 0.03383 Iteration 1 RMS(Cart)= 0.08347744 RMS(Int)= 0.05682969 Iteration 2 RMS(Cart)= 0.01899662 RMS(Int)= 0.03886762 Iteration 3 RMS(Cart)= 0.01772684 RMS(Int)= 0.02126493 Iteration 4 RMS(Cart)= 0.01766240 RMS(Int)= 0.00400122 Iteration 5 RMS(Cart)= 0.00393211 RMS(Int)= 0.00060398 Iteration 6 RMS(Cart)= 0.00009454 RMS(Int)= 0.00059659 Iteration 7 RMS(Cart)= 0.00000004 RMS(Int)= 0.00059659 ITry= 1 IFail=0 DXMaxC= 1.01D+00 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53882 -0.00081 -0.00001 -0.00614 -0.00618 2.53264 R2 2.57261 0.00052 0.00015 0.00572 0.00583 2.57844 R3 2.84978 -0.00031 0.00006 -0.00588 -0.00582 2.84396 R4 2.89211 0.00107 0.00010 0.00881 0.00890 2.90100 R5 2.06096 0.00029 0.00011 -0.00087 -0.00075 2.06021 R6 2.71793 -0.00224 -0.00025 -0.00849 -0.00876 2.70917 R7 2.66874 -0.00083 -0.00023 0.00302 0.00279 2.67153 R8 2.90511 -0.00079 0.00005 -0.00986 -0.00974 2.89537 R9 2.07789 -0.00019 -0.00008 -0.00053 -0.00062 2.07727 R10 2.67117 0.00231 0.00046 0.00503 0.00548 2.67665 R11 2.84476 0.00064 0.00000 0.01168 0.01169 2.85646 R12 2.07409 0.00020 -0.00012 0.00341 0.00329 2.07738 R13 2.70677 -0.00061 -0.00010 -0.00969 -0.00978 2.69698 R14 2.04838 0.00024 0.00000 0.00092 0.00091 2.04929 R15 2.69686 -0.00088 -0.00012 -0.00144 -0.00157 2.69530 R16 1.84175 -0.00073 0.00000 -0.00437 -0.00437 1.83738 R17 1.83152 0.00010 -0.00003 0.00593 0.00590 1.83742 R18 2.51603 -0.00017 -0.00005 0.00350 0.00345 2.51948 R19 2.30353 -0.00059 -0.00005 -0.00038 -0.00043 2.30310 R20 2.73154 -0.00169 -0.00029 -0.00251 -0.00280 2.72874 R21 2.05977 0.00007 0.00002 0.00090 0.00092 2.06069 R22 2.06463 0.00013 0.00003 -0.00011 -0.00009 2.06455 R23 2.06228 0.00036 0.00003 0.00096 0.00099 2.06327 R24 2.92649 -0.00223 -0.00041 -0.00494 -0.00535 2.92115 R25 2.06608 0.00004 -0.00003 0.00027 0.00024 2.06632 R26 2.69402 0.00127 0.00031 0.00054 0.00085 2.69487 R27 2.88184 0.00074 0.00021 0.00016 0.00037 2.88221 R28 2.90610 -0.00006 -0.00011 -0.00237 -0.00248 2.90362 R29 2.07037 0.00042 0.00007 0.00115 0.00121 2.07158 R30 2.69615 -0.00086 -0.00017 -0.00304 -0.00321 2.69294 R31 2.67176 0.00134 0.00022 0.00363 0.00385 2.67561 R32 2.94070 -0.00031 -0.00008 -0.00244 -0.00253 2.93817 R33 2.08135 0.00000 0.00001 -0.00086 -0.00085 2.08049 R34 2.66773 0.00021 0.00004 0.00222 0.00226 2.66999 R35 2.91703 0.00081 0.00028 0.00490 0.00517 2.92220 R36 2.07650 0.00004 0.00000 -0.00038 -0.00038 2.07612 R37 2.67590 0.00031 0.00001 0.00164 0.00165 2.67755 R38 2.07258 -0.00005 -0.00001 0.00060 0.00059 2.07317 R39 2.70206 -0.00034 -0.00006 -0.00344 -0.00350 2.69856 R40 1.86096 -0.00056 -0.00004 -0.00107 -0.00112 1.85984 R41 1.83327 -0.00011 -0.00001 -0.00014 -0.00015 1.83313 R42 2.50864 -0.00054 -0.00002 -0.00378 -0.00380 2.50483 R43 2.31004 0.00038 -0.00003 0.00072 0.00069 2.31073 R44 7.01411 0.00027 0.00298 -0.03242 -0.02944 6.98466 R45 2.73475 0.00115 0.00021 0.00394 0.00415 2.73889 R46 2.06427 -0.00006 -0.00001 -0.00038 -0.00039 2.06388 R47 2.06364 -0.00014 -0.00003 -0.00051 -0.00054 2.06310 R48 2.05707 -0.00005 -0.00001 -0.00020 -0.00021 2.05686 R49 2.90144 0.00025 0.00010 -0.00047 -0.00036 2.90108 R50 2.07613 -0.00005 0.00004 -0.00007 -0.00003 2.07610 R51 2.71016 -0.00127 -0.00030 -0.00054 -0.00085 2.70931 R52 2.89622 0.00024 0.00001 0.00112 0.00113 2.89735 R53 2.93469 -0.00145 -0.00034 -0.01074 -0.01108 2.92361 R54 2.06570 0.00060 0.00005 0.00339 0.00344 2.06914 R55 2.68779 0.00171 0.00049 0.00164 0.00213 2.68992 R56 2.67114 -0.00271 -0.00046 -0.00669 -0.00715 2.66399 R57 2.89006 0.00163 0.00025 0.00933 0.00958 2.89964 R58 2.07678 -0.00044 -0.00002 -0.00325 -0.00327 2.07351 R59 2.67939 0.00007 0.00006 0.00270 0.00276 2.68215 R60 2.97176 0.00007 -0.00003 0.00118 0.00116 2.97293 R61 2.06450 0.00008 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-0.00009 0.00104 0.01214 0.01319 2.51660 D100 1.14788 0.00029 -0.00013 0.01019 0.01007 1.15795 D101 -3.01137 0.00004 -0.00032 0.00970 0.00937 -3.00201 D102 -0.94314 0.00000 -0.00032 0.00927 0.00895 -0.93419 D103 -1.40670 0.00051 -0.00097 -0.02257 -0.02355 -1.43025 D104 0.56513 -0.00031 -0.00085 -0.01748 -0.01834 0.54679 D105 2.69305 -0.00016 -0.00092 -0.02324 -0.02416 2.66888 D106 2.86116 0.00055 -0.00105 -0.02302 -0.02407 2.83709 D107 -1.45020 -0.00027 -0.00092 -0.01793 -0.01885 -1.46906 D108 0.67771 -0.00012 -0.00099 -0.02369 -0.02468 0.65304 D109 0.76310 0.00051 -0.00105 -0.02208 -0.02313 0.73997 D110 2.73493 -0.00031 -0.00092 -0.01699 -0.01792 2.71700 D111 -1.42034 -0.00016 -0.00099 -0.02275 -0.02374 -1.44409 D112 -1.25562 -0.00004 0.00024 -0.01224 -0.01202 -1.26764 D113 2.87479 -0.00001 0.00034 -0.01468 -0.01432 2.86046 D114 0.82396 0.00007 0.00035 -0.01279 -0.01244 0.81152 D115 2.33765 -0.00042 0.00020 -0.01118 -0.01099 2.32667 D116 -1.87880 -0.00026 0.00020 -0.00541 -0.00520 -1.88400 D117 0.24309 0.00008 0.00030 -0.00856 -0.00827 0.23482 D118 3.09818 0.00002 0.00041 -0.00863 -0.00846 3.08973 D119 -0.01451 -0.00013 -0.00029 0.00790 0.00628 -0.00823 D120 -0.47067 0.00041 -0.00795 0.34309 0.33670 -0.13397 D121 -1.04282 -0.00010 -0.00135 0.01779 0.01644 -1.02637 D122 1.06888 -0.00007 -0.00133 0.01814 0.01680 1.08568 D123 -3.12988 -0.00001 -0.00125 0.01743 0.01618 -3.11370 D124 -2.93761 0.00058 0.00016 0.00045 0.00061 -2.93700 D125 1.28890 0.00008 0.00024 -0.00384 -0.00361 1.28530 D126 -0.83728 0.00001 0.00015 0.00021 0.00035 -0.83693 D127 1.27514 0.00068 -0.00008 0.00445 0.00438 1.27952 D128 -0.78154 0.00018 0.00000 0.00016 0.00017 -0.78137 D129 -2.90772 0.00011 -0.00010 0.00421 0.00413 -2.90359 D130 -0.89126 0.00041 -0.00001 -0.00296 -0.00298 -0.89424 D131 -2.94794 -0.00009 0.00007 -0.00724 -0.00719 -2.95513 D132 1.20907 -0.00016 -0.00002 -0.00320 -0.00324 1.20583 D133 1.30789 0.00004 -0.00032 -0.01146 -0.01179 1.29609 D134 -0.74778 0.00011 -0.00035 -0.00654 -0.00689 -0.75467 D135 -2.81259 -0.00029 -0.00037 0.00044 0.00006 -2.81253 D136 2.77405 0.00020 0.00030 0.04786 0.04816 2.82221 D137 -0.44828 0.00045 0.00084 0.04436 0.04520 -0.40309 D138 -1.44419 -0.00015 0.00006 0.04360 0.04366 -1.40053 D139 1.61666 0.00010 0.00060 0.04011 0.04070 1.65735 D140 0.65229 0.00003 0.00021 0.03690 0.03712 0.68941 D141 -2.57005 0.00028 0.00075 0.03340 0.03416 -2.53589 D142 1.51946 -0.00013 -0.00046 -0.01655 -0.01699 1.50247 D143 -0.55299 -0.00046 -0.00049 -0.02673 -0.02721 -0.58020 D144 -2.69533 -0.00045 -0.00028 -0.02232 -0.02259 -2.71792 D145 -0.52206 0.00029 -0.00003 -0.00581 -0.00582 -0.52788 D146 -2.59451 -0.00005 -0.00006 -0.01600 -0.01604 -2.61055 D147 1.54634 -0.00004 0.00015 -0.01158 -0.01142 1.53492 D148 -2.66324 0.00027 -0.00003 -0.01373 -0.01376 -2.67700 D149 1.54750 -0.00006 -0.00006 -0.02392 -0.02398 1.52352 D150 -0.59485 -0.00005 0.00015 -0.01950 -0.01935 -0.61420 D151 -0.59295 -0.00034 0.00027 0.01277 0.01304 -0.57990 D152 -2.70081 0.00034 0.00066 0.02535 0.02602 -2.67479 D153 1.48509 0.00031 0.00046 0.02152 0.02199 1.50708 D154 -2.86173 0.00036 -0.00028 -0.00332 -0.00361 -2.86534 D155 -0.75788 0.00023 -0.00022 -0.00957 -0.00979 -0.76767 D156 1.27520 0.00002 -0.00038 -0.01175 -0.01213 1.26307 D157 0.95186 -0.00010 -0.00025 -0.00570 -0.00596 0.94589 D158 3.05885 -0.00001 -0.00028 -0.00907 -0.00935 3.04949 D159 -1.21028 -0.00012 -0.00022 -0.00994 -0.01017 -1.22045 D160 3.01755 0.00008 -0.00017 0.00234 0.00219 3.01974 D161 -1.15864 0.00017 -0.00020 -0.00103 -0.00120 -1.15985 D162 0.85542 0.00006 -0.00014 -0.00190 -0.00202 0.85339 D163 -1.16908 -0.00037 -0.00047 -0.00839 -0.00886 -1.17793 D164 0.93791 -0.00028 -0.00050 -0.01176 -0.01225 0.92567 D165 2.95197 -0.00039 -0.00043 -0.01263 -0.01306 2.93891 D166 0.87252 -0.00044 -0.00246 0.01222 0.00976 0.88228 D167 2.98043 -0.00031 -0.00218 0.01483 0.01261 2.99304 D168 -1.23651 -0.00052 -0.00239 0.01158 0.00923 -1.22728 D169 -2.32980 0.00018 0.00034 0.00344 0.00378 -2.32602 D170 -0.28939 -0.00027 0.00022 0.00814 0.00836 -0.28103 D171 1.83143 -0.00014 0.00024 0.00421 0.00444 1.83587 D172 1.85946 0.00039 0.00057 0.01213 0.01270 1.87217 D173 -2.38331 -0.00006 0.00045 0.01683 0.01729 -2.36602 D174 -0.26249 0.00007 0.00046 0.01290 0.01337 -0.24912 D175 -0.18217 0.00015 0.00032 0.00899 0.00930 -0.17288 D176 1.85824 -0.00031 0.00020 0.01369 0.01388 1.87212 D177 -2.30413 -0.00018 0.00022 0.00975 0.00996 -2.29416 D178 1.62962 -0.00002 0.00080 -0.01163 -0.01083 1.61880 D179 -0.53946 0.00032 0.00083 -0.01197 -0.01115 -0.55061 D180 -2.61657 -0.00017 0.00061 -0.01655 -0.01593 -2.63251 D181 0.09856 -0.00015 0.00161 -0.04693 -0.04532 0.05324 D182 -2.96346 -0.00042 0.00107 -0.04386 -0.04280 -3.00626 D183 -1.35297 -0.00079 -0.00420 -0.05685 -0.06104 -1.41401 D184 0.78171 -0.00040 -0.00406 -0.05105 -0.05515 0.72657 D185 2.85229 -0.00038 -0.00394 -0.04671 -0.05064 2.80166 Item Value Threshold Converged? Maximum Force 0.003039 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 1.006723 0.001800 NO RMS Displacement 0.106494 0.001200 NO Predicted change in Energy=-1.302957D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 01:53:22 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 -4.073454 0.358914 1.667542 2 6 0 -3.083655 -0.941651 -0.109414 3 6 0 -4.106605 -0.237563 -1.011913 4 6 0 -5.462045 -0.208962 -0.298130 5 6 0 -5.277533 0.384915 1.079590 6 1 0 -4.217821 -0.812451 -1.942218 7 1 0 -6.144116 0.427580 -0.879562 8 1 0 -6.086160 0.945091 1.536028 9 1 0 -3.323827 -1.992270 0.055159 10 8 0 -2.977266 -0.269268 1.152284 11 8 0 -1.765383 -0.767184 -0.589307 12 8 0 -3.729897 1.106741 -1.251060 13 1 0 -2.913238 1.126203 -1.778370 14 8 0 -5.877292 -1.574384 -0.291777 15 1 0 -6.820837 -1.606365 -0.059175 16 6 0 -3.645690 1.249041 2.803143 17 8 0 -4.422850 1.413370 3.873928 18 8 0 -2.607880 1.879896 2.701543 19 6 0 -5.454443 0.475034 4.248677 20 1 0 -5.454458 0.464087 5.339091 21 1 0 -6.424267 0.825054 3.887420 22 1 0 -5.245599 -0.524288 3.861580 23 6 0 -0.061133 -0.762543 -2.185575 24 6 0 1.032188 -1.206423 -0.064692 25 6 0 0.853553 -2.663591 -0.518212 26 6 0 -0.589871 -2.904785 -1.043377 27 6 0 -1.217480 -1.607219 -1.603429 28 1 0 0.533312 -1.373457 -2.870445 29 1 0 1.004197 -3.299464 0.367825 30 1 0 -0.488787 -3.609003 -1.880551 31 1 0 -1.968435 -1.845072 -2.367019 32 1 0 0.363030 -1.014195 0.782069 33 8 0 0.733536 -0.279046 -1.104657 34 8 0 2.340418 -0.986412 0.430099 35 8 0 1.748668 -2.993920 -1.560290 36 1 0 2.665058 -2.969895 -1.202131 37 8 0 -1.467875 -3.398686 -0.046996 38 1 0 -1.238529 -4.323225 0.136374 39 6 0 -0.595231 0.464833 -2.916686 40 8 0 -0.590357 0.272333 -4.228125 41 8 0 -1.015599 1.469083 -2.359926 42 6 0 -1.134888 1.333332 -5.051781 43 1 0 -2.174767 1.526433 -4.779437 44 1 0 -0.544096 2.242083 -4.921218 45 1 0 -1.062816 0.966135 -6.073879 46 6 0 3.923239 0.776743 0.725125 47 6 0 6.022276 -0.327473 0.859769 48 6 0 5.794392 -0.581058 -0.649303 49 6 0 4.381390 -1.122952 -0.902732 50 6 0 3.280508 -0.183995 -0.285158 51 1 0 4.485683 1.535194 0.163535 52 1 0 6.527265 -1.325574 -0.984793 53 1 0 4.239155 -1.194626 -1.983526 54 1 0 2.782923 0.381940 -1.068256 55 1 0 6.361127 -1.242166 1.357174 56 8 0 4.825300 0.022914 1.545820 57 8 0 6.998908 0.686003 0.939582 58 1 0 7.354859 0.703717 1.843387 59 8 0 5.900162 0.612869 -1.409476 60 1 0 6.734228 1.042609 -1.157852 61 8 0 4.271085 -2.456007 -0.397815 62 1 0 3.930692 -2.384374 0.511427 63 6 0 2.880593 1.537481 1.552710 64 8 0 3.198962 2.132475 2.698981 65 8 0 1.747122 1.684167 1.124191 66 6 0 4.523481 2.201529 3.272858 67 1 0 4.752682 1.271787 3.792734 68 1 0 5.278664 2.405553 2.512410 69 1 0 4.471580 3.029422 3.980718 70 19 0 -0.836973 1.711508 0.554438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1338865 0.0556353 0.0477495 Leave Link 202 at Thu Oct 23 01:53:22 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 5873.0256066809 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 23 01:53:22 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= 9.80D-04 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 Thu Oct 23 01:53:24 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 01:53:24 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_input0081-185347/Gau-62841.chk" B after Tr= 0.015496 0.001725 0.024263 Rot= 1.000000 0.000096 -0.000375 0.000015 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -2771.83081932909 Leave Link 401 at Thu Oct 23 01:53:35 2014, MaxMem= 1048576000 cpu: 91.9 (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= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2771.89924610362 DIIS: error= 9.84D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.89924610362 IErMin= 1 ErrMin= 9.84D-03 ErrMax= 9.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-02 BMatP= 6.15D-02 IDIUse=3 WtCom= 9.02D-01 WtEn= 9.84D-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=7.24D-04 MaxDP=1.15D-01 OVMax= 1.42D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 7.23D-04 CP: 9.98D-01 E= -2771.99794031973 Delta-E= -0.098694216111 Rises=F Damp=F DIIS: error= 3.39D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2771.99794031973 IErMin= 2 ErrMin= 3.39D-03 ErrMax= 3.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-03 BMatP= 6.15D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.39D-02 Coeff-Com: 0.129D+00 0.871D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.125D+00 0.875D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.61D-04 MaxDP=3.80D-02 DE=-9.87D-02 OVMax= 2.57D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.59D-04 CP: 9.98D-01 9.58D-01 E= -2771.99675867048 Delta-E= 0.001181649255 Rises=F Damp=F DIIS: error= 4.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2771.99794031973 IErMin= 2 ErrMin= 3.39D-03 ErrMax= 4.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-02 BMatP= 7.46D-03 IDIUse=3 WtCom= 1.36D-01 WtEn= 8.64D-01 Coeff-Com: -0.343D-01 0.548D+00 0.486D+00 Coeff-En: 0.000D+00 0.540D+00 0.460D+00 Coeff: -0.466D-02 0.541D+00 0.464D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=2.03D-02 DE= 1.18D-03 OVMax= 2.31D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 5.77D-05 CP: 9.98D-01 1.03D+00 5.54D-01 E= -2772.00412805164 Delta-E= -0.007369381163 Rises=F Damp=F DIIS: error= 3.25D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00412805164 IErMin= 4 ErrMin= 3.25D-04 ErrMax= 3.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 7.46D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.25D-03 Coeff-Com: -0.218D-01 0.220D+00 0.228D+00 0.574D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.217D-01 0.220D+00 0.227D+00 0.575D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.97D-05 MaxDP=2.27D-03 DE=-7.37D-03 OVMax= 7.09D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 9.98D-01 1.04D+00 5.76D-01 7.20D-01 E= -2772.00423758782 Delta-E= -0.000109536182 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00423758782 IErMin= 5 ErrMin= 1.74D-04 ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-05 BMatP= 1.82D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: -0.955D-02 0.670D-01 0.826D-01 0.387D+00 0.473D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.257D+00 0.743D+00 Coeff: -0.953D-02 0.669D-01 0.825D-01 0.387D+00 0.473D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=1.12D-03 DE=-1.10D-04 OVMax= 3.02D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 8.19D-06 CP: 9.98D-01 1.04D+00 5.77D-01 7.89D-01 6.41D-01 E= -2772.00428746192 Delta-E= -0.000049874096 Rises=F Damp=F DIIS: error= 5.09D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00428746192 IErMin= 6 ErrMin= 5.09D-05 ErrMax= 5.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-06 BMatP= 6.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-02 0.654D-02 0.144D-01 0.137D+00 0.269D+00 0.575D+00 Coeff: -0.217D-02 0.654D-02 0.144D-01 0.137D+00 0.269D+00 0.575D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.14D-06 MaxDP=2.84D-04 DE=-4.99D-05 OVMax= 6.10D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.64D-06 CP: 9.98D-01 1.04D+00 5.82D-01 8.07D-01 6.77D-01 CP: 6.75D-01 E= -2772.00429139361 Delta-E= -0.000003931691 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00429139361 IErMin= 7 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-07 BMatP= 5.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-03-0.601D-02-0.398D-02 0.194D-01 0.783D-01 0.311D+00 Coeff-Com: 0.601D+00 Coeff: 0.232D-03-0.601D-02-0.398D-02 0.194D-01 0.783D-01 0.311D+00 Coeff: 0.601D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=1.35D-04 DE=-3.93D-06 OVMax= 2.09D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.97D-07 CP: 9.98D-01 1.04D+00 5.82D-01 8.09D-01 6.93D-01 CP: 7.39D-01 6.88D-01 E= -2772.00429181108 Delta-E= -0.000000417467 Rises=F Damp=F DIIS: error= 5.89D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00429181108 IErMin= 8 ErrMin= 5.89D-06 ErrMax= 5.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 5.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-03-0.434D-02-0.367D-02 0.229D-02 0.301D-01 0.156D+00 Coeff-Com: 0.384D+00 0.435D+00 Coeff: 0.309D-03-0.434D-02-0.367D-02 0.229D-02 0.301D-01 0.156D+00 Coeff: 0.384D+00 0.435D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.65D-07 MaxDP=4.84D-05 DE=-4.17D-07 OVMax= 8.88D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.85D-07 CP: 9.98D-01 1.04D+00 5.82D-01 8.10D-01 6.94D-01 CP: 7.49D-01 7.15D-01 5.75D-01 E= -2772.00429188991 Delta-E= -0.000000078837 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00429188991 IErMin= 9 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-09 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-03-0.156D-02-0.150D-02-0.122D-02 0.603D-02 0.424D-01 Coeff-Com: 0.128D+00 0.232D+00 0.595D+00 Coeff: 0.131D-03-0.156D-02-0.150D-02-0.122D-02 0.603D-02 0.424D-01 Coeff: 0.128D+00 0.232D+00 0.595D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=8.93D-06 DE=-7.88D-08 OVMax= 2.69D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 9.98D-01 1.04D+00 5.82D-01 8.11D-01 6.95D-01 CP: 7.49D-01 7.30D-01 6.25D-01 7.09D-01 E= -2772.00429189435 Delta-E= -0.000000004438 Rises=F Damp=F DIIS: error= 5.52D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00429189435 IErMin=10 ErrMin= 5.52D-07 ErrMax= 5.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-10 BMatP= 5.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-04-0.319D-03-0.381D-03-0.980D-03-0.629D-03 0.327D-02 Coeff-Com: 0.210D-01 0.711D-01 0.332D+00 0.575D+00 Coeff: 0.329D-04-0.319D-03-0.381D-03-0.980D-03-0.629D-03 0.327D-02 Coeff: 0.210D-01 0.711D-01 0.332D+00 0.575D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.93D-08 MaxDP=4.49D-06 DE=-4.44D-09 OVMax= 6.29D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.01D-08 CP: 9.98D-01 1.04D+00 5.82D-01 8.11D-01 6.95D-01 CP: 7.49D-01 7.32D-01 6.39D-01 7.89D-01 7.59D-01 E= -2772.00429189497 Delta-E= -0.000000000620 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2772.00429189497 IErMin=11 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-11 BMatP= 8.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-05 0.191D-04-0.254D-04-0.403D-03-0.115D-02-0.343D-02 Coeff-Com: -0.416D-02 0.111D-01 0.113D+00 0.309D+00 0.576D+00 Coeff: 0.162D-05 0.191D-04-0.254D-04-0.403D-03-0.115D-02-0.343D-02 Coeff: -0.416D-02 0.111D-01 0.113D+00 0.309D+00 0.576D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=1.15D-06 DE=-6.20D-10 OVMax= 1.66D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 9.98D-01 1.04D+00 5.82D-01 8.11D-01 6.95D-01 CP: 7.49D-01 7.32D-01 6.41D-01 8.02D-01 7.94D-01 CP: 7.01D-01 E= -2772.00429189510 Delta-E= -0.000000000127 Rises=F Damp=F DIIS: error= 6.16D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2772.00429189510 IErMin=12 ErrMin= 6.16D-08 ErrMax= 6.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 8.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-05 0.429D-04 0.235D-04-0.135D-03-0.607D-03-0.227D-02 Coeff-Com: -0.449D-02-0.514D-03 0.331D-01 0.119D+00 0.330D+00 0.526D+00 Coeff: -0.229D-05 0.429D-04 0.235D-04-0.135D-03-0.607D-03-0.227D-02 Coeff: -0.449D-02-0.514D-03 0.331D-01 0.119D+00 0.330D+00 0.526D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.17D-09 MaxDP=4.87D-07 DE=-1.27D-10 OVMax= 6.53D-07 SCF Done: E(RB3LYP) = -2772.00429190 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0072 KE= 2.752203432724D+03 PE=-1.822852945626D+04 EE= 6.831296124960D+03 Leave Link 502 at Thu Oct 23 01:56:53 2014, MaxMem= 1048576000 cpu: 1574.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 01:56:53 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 Thu Oct 23 01:56:53 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 Thu Oct 23 01:57:44 2014, MaxMem= 1048576000 cpu: 400.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.46895474D-01-4.18919033D-01 1.94922556D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000355789 0.000533948 -0.000701611 2 6 -0.000567653 0.003475582 0.000856004 3 6 0.002025002 0.003673653 0.000212967 4 6 0.003670329 -0.001650834 -0.000826580 5 6 -0.001822418 0.000657471 -0.000626883 6 1 -0.000291188 0.000349567 0.000269174 7 1 0.000483445 -0.001633595 0.000171810 8 1 -0.000008029 -0.000600643 0.000298366 9 1 -0.000101298 -0.000338155 -0.000160654 10 8 0.000472057 -0.002236252 -0.000288768 11 8 0.000616830 -0.001467241 -0.001024340 12 8 -0.000436742 0.001109583 -0.000345125 13 1 0.000735419 0.000100858 -0.000040509 14 8 -0.007955342 -0.000048677 0.001475163 15 1 0.002438298 -0.001300187 0.000563107 16 6 -0.000128651 0.000250649 0.000027707 17 8 0.000097858 -0.000622891 0.000247174 18 8 0.000089607 -0.000089724 0.000017503 19 6 0.000615645 0.000497543 -0.000303705 20 1 0.000021764 0.000021156 -0.000028825 21 1 -0.000149470 0.000043362 -0.000007497 22 1 -0.000213975 0.000069840 -0.000114609 23 6 -0.000893461 -0.000791211 0.000123459 24 6 -0.000867144 -0.000256697 -0.000825677 25 6 0.000129006 0.000226318 0.000102572 26 6 0.000123984 -0.000425321 0.000138154 27 6 0.000810780 -0.000214854 0.000228317 28 1 0.000132590 0.000125744 0.000030405 29 1 0.000102303 -0.000226225 0.000025214 30 1 0.000035524 -0.000059962 -0.000082239 31 1 0.000270900 -0.000041852 0.000045259 32 1 -0.000230662 0.000041612 0.000130090 33 8 0.000507776 -0.000104310 0.000683925 34 8 0.000090500 0.000472757 0.000184783 35 8 -0.000149839 -0.000118701 0.000028259 36 1 -0.000170593 -0.000153184 -0.000044129 37 8 0.000275983 0.000070580 -0.000061400 38 1 0.000096066 0.000083220 -0.000030542 39 6 0.001024368 -0.000142450 0.002237488 40 8 -0.000790535 0.000033421 -0.000791447 41 8 -0.000002336 0.000026530 -0.001685555 42 6 0.000028404 0.000623036 -0.000240103 43 1 -0.000037156 -0.000051398 0.000011769 44 1 -0.000090708 0.000009389 0.000059632 45 1 0.000056736 -0.000034749 0.000031977 46 6 0.002106300 0.000022345 0.001265142 47 6 0.002650394 -0.000430885 -0.001491793 48 6 -0.000653484 0.000541576 -0.000284426 49 6 0.000372249 0.000136680 0.000441716 50 6 -0.000071046 -0.000063547 -0.000480418 51 1 -0.000171134 0.000296300 -0.000190506 52 1 0.000029283 -0.000668094 -0.000190891 53 1 0.000057912 0.000193526 -0.000048948 54 1 -0.000105389 0.000090506 0.000091538 55 1 -0.000141033 0.000238233 0.000062326 56 8 -0.002323067 0.001326474 0.000478998 57 8 -0.000895508 -0.000514206 0.002465712 58 1 0.000102738 0.000255667 -0.001529257 59 8 -0.000931253 -0.000508446 -0.001009498 60 1 0.000646653 0.000234397 0.001141208 61 8 0.000270391 -0.000059398 -0.000034865 62 1 -0.000259354 0.000175534 0.000100301 63 6 -0.000058001 0.000025448 -0.000072009 64 8 -0.000006074 -0.000558649 0.000469120 65 8 0.000271363 0.000063508 0.000039035 66 6 -0.000522366 0.000037400 -0.000703390 67 1 0.000329996 -0.000374166 0.000052571 68 1 0.000167155 -0.000076794 -0.000281826 69 1 -0.000138447 0.000014940 -0.000192799 70 19 -0.001128041 -0.000285058 -0.000067123 ------------------------------------------------------------------- Cartesian Forces: Max 0.007955342 RMS 0.000976489 Leave Link 716 at Thu Oct 23 01:57:44 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 0.007389620 RMS 0.000806893 Search for a local minimum. Step number 58 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .80689D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 57 58 DE= -3.18D-04 DEPred=-1.30D-03 R= 2.44D-01 Trust test= 2.44D-01 RLast= 1.54D+00 DXMaxT set to 2.81D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 1 1 1 ITU= 1 1 1 1 0 0 1 1 1 1 0 1 1 1 0 0 -1 1 0 1 ITU= 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00150 0.00199 0.00317 0.00383 0.00475 Eigenvalues --- 0.00541 0.00622 0.00695 0.00861 0.00867 Eigenvalues --- 0.00930 0.01021 0.01065 0.01224 0.01350 Eigenvalues --- 0.01472 0.01530 0.01562 0.01579 0.01647 Eigenvalues --- 0.01668 0.01767 0.01881 0.01958 0.02208 Eigenvalues --- 0.02441 0.02462 0.02591 0.02766 0.02836 Eigenvalues --- 0.03248 0.03396 0.03628 0.04045 0.04195 Eigenvalues --- 0.04291 0.04545 0.04559 0.04656 0.04757 Eigenvalues --- 0.04777 0.04907 0.04977 0.05039 0.05248 Eigenvalues --- 0.05325 0.05560 0.05668 0.05790 0.05922 Eigenvalues --- 0.06019 0.06062 0.06261 0.06351 0.06440 Eigenvalues --- 0.06521 0.06657 0.06850 0.07090 0.07112 Eigenvalues --- 0.07177 0.07245 0.07357 0.07560 0.07655 Eigenvalues --- 0.07696 0.08143 0.08770 0.08809 0.09188 Eigenvalues --- 0.09652 0.09786 0.10143 0.10228 0.10364 Eigenvalues --- 0.10440 0.10644 0.10723 0.10809 0.10946 Eigenvalues --- 0.11277 0.12278 0.12716 0.13099 0.14531 Eigenvalues --- 0.14711 0.15229 0.15544 0.15692 0.15780 Eigenvalues --- 0.15892 0.15938 0.15987 0.16012 0.16016 Eigenvalues --- 0.16020 0.16048 0.16115 0.16205 0.16312 Eigenvalues --- 0.16448 0.16725 0.17021 0.17270 0.17571 Eigenvalues --- 0.17962 0.18000 0.18098 0.18589 0.19999 Eigenvalues --- 0.20390 0.20602 0.21428 0.21901 0.22195 Eigenvalues --- 0.22811 0.22956 0.23845 0.24199 0.24332 Eigenvalues --- 0.24702 0.24860 0.25092 0.25365 0.25653 Eigenvalues --- 0.26062 0.26524 0.26730 0.26881 0.27302 Eigenvalues --- 0.27591 0.27958 0.29003 0.29181 0.29994 Eigenvalues --- 0.30580 0.30735 0.30779 0.31146 0.31264 Eigenvalues --- 0.31475 0.31571 0.31657 0.31750 0.31781 Eigenvalues --- 0.31870 0.31910 0.32037 0.32173 0.32259 Eigenvalues --- 0.32414 0.33415 0.33945 0.33983 0.34010 Eigenvalues --- 0.34060 0.34201 0.34219 0.34287 0.34314 Eigenvalues --- 0.34394 0.34405 0.34921 0.35615 0.37456 Eigenvalues --- 0.39103 0.39791 0.40758 0.41077 0.41937 Eigenvalues --- 0.42360 0.42661 0.43020 0.43218 0.43778 Eigenvalues --- 0.44161 0.44572 0.44644 0.45017 0.45324 Eigenvalues --- 0.45575 0.46099 0.47258 0.48110 0.49830 Eigenvalues --- 0.52067 0.53129 0.55014 0.56328 0.56734 Eigenvalues --- 0.57453 0.57629 0.57945 0.58057 0.58582 Eigenvalues --- 0.59628 0.66773 0.74647 0.94358 0.95357 Eigenvalues --- 0.98505 1.04483 2.37656 2.53394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-4.69180087D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.28D-04 SmlDif= 1.00D-05 RMS Error= 0.2612093056D-02 NUsed= 5 EDIIS=T EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.55902 0.01736 0.00539 0.00059 0.41764 Iteration 1 RMS(Cart)= 0.07582516 RMS(Int)= 0.04451553 Iteration 2 RMS(Cart)= 0.01857247 RMS(Int)= 0.02665104 Iteration 3 RMS(Cart)= 0.01767346 RMS(Int)= 0.00912958 Iteration 4 RMS(Cart)= 0.00909714 RMS(Int)= 0.00054817 Iteration 5 RMS(Cart)= 0.00047331 RMS(Int)= 0.00028672 Iteration 6 RMS(Cart)= 0.00000078 RMS(Int)= 0.00028672 ITry= 1 IFail=0 DXMaxC= 8.81D-01 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53264 0.00049 0.00275 -0.00055 0.00222 2.53486 R2 2.57844 -0.00035 -0.00156 0.00457 0.00301 2.58146 R3 2.84396 0.00007 0.00327 -0.00014 0.00313 2.84708 R4 2.90100 0.00050 -0.00368 0.00223 -0.00145 2.89955 R5 2.06021 0.00032 0.00147 0.00191 0.00338 2.06359 R6 2.70917 -0.00195 0.00155 -0.00581 -0.00429 2.70488 R7 2.67153 0.00057 -0.00345 -0.00201 -0.00545 2.66607 R8 2.89537 0.00256 0.00513 0.00074 0.00584 2.90121 R9 2.07727 -0.00038 -0.00036 -0.00181 -0.00217 2.07510 R10 2.67665 0.00130 0.00127 0.00881 0.01008 2.68673 R11 2.85646 -0.00024 -0.00558 -0.00013 -0.00568 2.85077 R12 2.07738 -0.00133 -0.00255 -0.00243 -0.00498 2.07240 R13 2.69698 0.00290 0.00357 0.00039 0.00396 2.70094 R14 2.04929 -0.00018 -0.00042 -0.00014 -0.00056 2.04873 R15 2.69530 0.00026 -0.00043 -0.00159 -0.00202 2.69328 R16 1.83738 0.00064 0.00211 -0.00033 0.00178 1.83916 R17 1.83742 -0.00219 -0.00311 -0.00147 -0.00458 1.83283 R18 2.51948 -0.00038 -0.00232 0.00025 -0.00207 2.51741 R19 2.30310 0.00003 -0.00015 -0.00116 -0.00132 2.30179 R20 2.72874 -0.00073 -0.00149 -0.00506 -0.00654 2.72219 R21 2.06069 -0.00003 -0.00025 0.00038 0.00012 2.06081 R22 2.06455 0.00015 0.00029 0.00079 0.00108 2.06563 R23 2.06327 -0.00007 -0.00015 0.00035 0.00020 2.06347 R24 2.92115 -0.00115 -0.00125 -0.00732 -0.00858 2.91257 R25 2.06632 -0.00002 -0.00043 -0.00030 -0.00073 2.06559 R26 2.69487 0.00043 0.00241 0.00501 0.00745 2.70231 R27 2.88221 0.00068 0.00152 0.00373 0.00525 2.88746 R28 2.90362 0.00046 0.00004 -0.00225 -0.00221 2.90142 R29 2.07158 0.00025 0.00004 0.00158 0.00162 2.07320 R30 2.69294 -0.00042 -0.00010 -0.00359 -0.00367 2.68927 R31 2.67561 0.00099 0.00011 0.00378 0.00389 2.67950 R32 2.93817 -0.00021 0.00061 -0.00228 -0.00168 2.93649 R33 2.08049 0.00017 0.00048 0.00012 0.00060 2.08110 R34 2.66999 -0.00013 -0.00070 0.00088 0.00019 2.67017 R35 2.92220 0.00023 0.00015 0.00566 0.00580 2.92799 R36 2.07612 0.00010 0.00016 0.00007 0.00024 2.07636 R37 2.67755 -0.00035 -0.00079 0.00042 -0.00037 2.67719 R38 2.07317 -0.00021 -0.00029 -0.00010 -0.00039 2.07278 R39 2.69856 0.00062 0.00107 -0.00087 0.00020 2.69876 R40 1.85984 -0.00018 0.00016 -0.00122 -0.00106 1.85879 R41 1.83313 -0.00006 0.00001 -0.00014 -0.00013 1.83300 R42 2.50483 0.00083 0.00166 -0.00044 0.00122 2.50605 R43 2.31073 -0.00075 -0.00061 -0.00040 -0.00101 2.30972 R44 6.98466 -0.00009 0.03740 0.02933 0.06673 7.05139 R45 2.73889 0.00049 -0.00007 0.00413 0.00406 2.74295 R46 2.06388 0.00003 0.00010 -0.00017 -0.00007 2.06381 R47 2.06310 -0.00003 -0.00002 -0.00061 -0.00063 2.06248 R48 2.05686 -0.00001 0.00000 -0.00022 -0.00021 2.05665 R49 2.90108 0.00069 0.00106 0.00203 0.00309 2.90416 R50 2.07610 0.00021 0.00052 0.00063 0.00115 2.07724 R51 2.70931 -0.00122 -0.00246 -0.00594 -0.00840 2.70092 R52 2.89735 -0.00083 -0.00058 0.00019 -0.00039 2.89696 R53 2.92361 0.00014 0.00257 -0.00722 -0.00465 2.91896 R54 2.06914 -0.00021 -0.00123 0.00130 0.00007 2.06921 R55 2.68992 0.00131 0.00380 0.00701 0.01081 2.70073 R56 2.66399 -0.00069 -0.00092 -0.00787 -0.00879 2.65519 R57 2.89964 -0.00044 -0.00234 0.00526 0.00291 2.90255 R58 2.07351 0.00053 0.00140 -0.00049 0.00092 2.07442 R59 2.68215 -0.00033 -0.00081 0.00082 0.00001 2.68216 R60 2.97293 -0.00002 -0.00045 -0.00104 -0.00149 2.97144 R61 2.06446 0.00003 0.00013 0.00038 0.00052 2.06498 R62 2.70181 -0.00008 0.00189 -0.00462 -0.00273 2.69908 R63 2.05374 0.00003 -0.00019 0.00090 0.00071 2.05444 R64 1.83593 -0.00138 -0.00313 0.00351 0.00037 1.83631 R65 1.83572 0.00095 0.00221 -0.00184 0.00037 1.83609 R66 1.83966 0.00020 0.00055 0.00006 0.00060 1.84027 R67 2.51363 -0.00103 -0.00073 -0.00057 -0.00130 2.51233 R68 2.30663 -0.00026 -0.00009 -0.00026 -0.00035 2.30628 R69 2.73093 -0.00061 0.00054 -0.00428 -0.00375 2.72719 R70 2.05904 0.00042 0.00022 0.00167 0.00189 2.06093 R71 2.06163 0.00030 0.00056 -0.00089 -0.00033 2.06130 R72 2.06073 -0.00011 -0.00029 0.00090 0.00060 2.06133 A1 2.17129 0.00045 0.00155 -0.00049 0.00095 2.17224 A2 2.18330 0.00083 0.00041 0.00150 0.00195 2.18525 A3 1.90594 -0.00127 -0.00154 0.00066 -0.00086 1.90508 A4 1.96485 -0.00043 -0.00346 -0.00181 -0.00524 1.95962 A5 1.93021 0.00046 -0.00064 -0.00129 -0.00204 1.92817 A6 1.94465 0.00189 0.00398 -0.00237 0.00162 1.94627 A7 1.91290 -0.00011 -0.00150 0.00004 -0.00146 1.91144 A8 1.95584 -0.00053 -0.00209 -0.00005 -0.00217 1.95367 A9 1.74332 -0.00137 0.00446 0.00636 0.01090 1.75422 A10 1.90094 -0.00053 0.00026 0.00021 0.00037 1.90131 A11 1.90191 -0.00032 -0.00163 0.00280 0.00119 1.90309 A12 1.93620 0.00079 -0.00050 -0.00289 -0.00335 1.93286 A13 1.89076 -0.00005 -0.00252 0.00359 0.00113 1.89189 A14 1.87153 0.00020 0.00627 0.00274 0.00903 1.88056 A15 1.96100 -0.00012 -0.00181 -0.00617 -0.00801 1.95299 A16 1.90071 -0.00117 -0.00054 -0.00641 -0.00702 1.89368 A17 1.88946 -0.00076 -0.00592 -0.00210 -0.00796 1.88150 A18 1.81482 0.00476 0.03152 0.02867 0.06028 1.87510 A19 1.90743 0.00055 0.00026 -0.00254 -0.00239 1.90504 A20 1.99034 -0.00185 0.00148 -0.00423 -0.00272 1.98762 A21 1.95607 -0.00136 -0.02614 -0.01198 -0.03830 1.91777 A22 2.09659 -0.00001 -0.00269 -0.00243 -0.00524 2.09134 A23 2.08897 -0.00015 0.00211 0.00534 0.00746 2.09644 A24 2.08927 0.00019 0.00053 -0.00118 -0.00063 2.08864 A25 2.08134 -0.00002 0.00031 0.00352 0.00360 2.08494 A26 2.12573 0.00739 0.00657 0.00389 0.01046 2.13620 A27 1.91129 0.00017 -0.00482 -0.00622 -0.01104 1.90025 A28 1.89112 0.00237 0.00088 0.00755 0.00843 1.89955 A29 2.10976 0.00029 0.00553 -0.00298 0.00255 2.11231 A30 2.07749 -0.00015 -0.00486 0.00299 -0.00187 2.07562 A31 2.09384 -0.00012 -0.00040 0.00014 -0.00026 2.09358 A32 2.14691 0.00004 0.00313 0.00341 0.00654 2.15345 A33 1.84008 -0.00004 -0.00042 0.00371 0.00330 1.84338 A34 1.91790 -0.00004 -0.00031 -0.00190 -0.00221 1.91569 A35 1.94561 0.00018 0.00045 0.00143 0.00188 1.94749 A36 1.91119 -0.00003 -0.00031 -0.00015 -0.00047 1.91072 A37 1.92339 0.00008 0.00015 -0.00104 -0.00090 1.92249 A38 1.92389 -0.00014 0.00040 -0.00185 -0.00146 1.92243 A39 1.91480 0.00102 0.00079 0.00341 0.00421 1.91901 A40 1.89301 -0.00069 -0.00134 0.00014 -0.00122 1.89178 A41 1.93724 -0.00037 0.00893 0.00179 0.01072 1.94796 A42 1.94038 -0.00034 -0.00184 -0.00380 -0.00563 1.93475 A43 1.91744 -0.00055 -0.00223 -0.00229 -0.00452 1.91292 A44 1.86047 0.00090 -0.00440 0.00066 -0.00374 1.85673 A45 1.90003 -0.00052 -0.00118 -0.00242 -0.00360 1.89643 A46 1.95778 0.00051 0.00008 0.00088 0.00093 1.95871 A47 1.93685 0.00008 0.00076 0.00214 0.00292 1.93976 A48 1.89828 0.00002 -0.00015 0.00398 0.00384 1.90212 A49 1.84090 0.00004 0.00069 -0.00211 -0.00143 1.83947 A50 1.92575 -0.00017 -0.00019 -0.00260 -0.00278 1.92297 A51 1.93343 -0.00056 -0.00181 -0.00447 -0.00633 1.92710 A52 1.86951 -0.00011 0.00013 0.00226 0.00242 1.87192 A53 1.94525 0.00079 0.00167 0.00284 0.00450 1.94974 A54 1.88522 0.00010 0.00061 0.00099 0.00161 1.88683 A55 1.87838 -0.00008 -0.00050 -0.00113 -0.00160 1.87678 A56 1.95180 -0.00017 -0.00017 -0.00064 -0.00082 1.95098 A57 1.94867 -0.00033 -0.00121 -0.00041 -0.00168 1.94699 A58 1.84564 0.00042 0.00032 0.00109 0.00141 1.84706 A59 1.97341 -0.00047 0.00066 -0.00113 -0.00044 1.97297 A60 1.87468 -0.00018 0.00135 -0.00106 0.00032 1.87499 A61 1.87097 0.00057 -0.00163 0.00089 -0.00073 1.87023 A62 1.94920 -0.00003 0.00060 0.00060 0.00118 1.95038 A63 1.80627 -0.00225 -0.00068 -0.00117 -0.00185 1.80442 A64 1.97426 0.00040 -0.00280 0.00391 0.00111 1.97537 A65 1.93867 0.00115 0.00059 0.00065 0.00123 1.93990 A66 1.86639 0.00090 0.00081 0.00162 0.00240 1.86879 A67 1.94808 0.00014 0.00087 -0.00087 0.00002 1.94810 A68 1.92620 -0.00044 0.00112 -0.00390 -0.00276 1.92344 A69 2.03678 -0.00006 -0.00128 -0.00277 -0.00406 2.03272 A70 2.11829 0.00169 0.00226 0.00319 0.00545 2.12374 A71 1.89207 0.00003 0.00076 -0.00052 0.00024 1.89232 A72 1.89510 -0.00017 -0.00098 -0.00071 -0.00170 1.89340 A73 1.93490 0.00015 -0.00084 -0.00005 0.00074 1.93564 A74 2.16885 0.00137 0.00580 0.00206 0.00810 2.17695 A75 1.41432 0.00070 -0.00915 -0.01006 -0.01786 1.39645 A76 2.17855 -0.00149 -0.00461 -0.00141 -0.00809 2.17047 A77 2.93331 -0.00084 -0.00707 0.00910 0.00367 2.93698 A78 0.75671 0.00060 0.01919 0.01195 0.02883 0.78554 A79 2.04268 -0.00044 -0.00103 -0.00144 -0.00247 2.04021 A80 1.92351 -0.00007 -0.00071 -0.00231 -0.00303 1.92048 A81 1.91566 0.00006 0.00107 -0.00117 -0.00010 1.91557 A82 1.83569 -0.00008 -0.00001 -0.00191 -0.00193 1.83377 A83 1.91585 -0.00001 -0.00021 0.00195 0.00174 1.91759 A84 1.93570 0.00004 -0.00054 0.00072 0.00018 1.93588 A85 1.93615 0.00006 0.00041 0.00250 0.00290 1.93906 A86 1.88597 -0.00006 0.00122 -0.00325 -0.00205 1.88392 A87 1.88712 0.00020 -0.00088 0.00485 0.00396 1.89108 A88 1.96169 0.00027 -0.00364 -0.00188 -0.00551 1.95618 A89 1.91080 0.00033 0.00310 0.00361 0.00671 1.91751 A90 1.85618 0.00013 0.00142 -0.00049 0.00092 1.85710 A91 1.96034 -0.00084 -0.00095 -0.00286 -0.00378 1.95657 A92 1.93025 0.00004 0.00254 -0.00422 -0.00170 1.92855 A93 1.96774 -0.00034 -0.00153 -0.00018 -0.00171 1.96603 A94 1.84950 0.00073 0.00035 0.00597 0.00631 1.85581 A95 1.82030 0.00012 0.00021 -0.00417 -0.00396 1.81634 A96 1.93955 -0.00010 0.00067 0.00665 0.00731 1.94687 A97 1.95877 -0.00047 -0.00218 -0.00416 -0.00632 1.95244 A98 1.93331 0.00009 -0.00070 0.00347 0.00276 1.93608 A99 1.88712 -0.00002 -0.00061 0.00106 0.00046 1.88758 A100 1.95364 -0.00023 -0.00128 0.00041 -0.00087 1.95278 A101 1.90174 -0.00014 -0.00341 0.00022 -0.00318 1.89856 A102 1.85171 0.00014 0.00499 -0.00252 0.00247 1.85418 A103 1.93611 0.00015 0.00095 -0.00266 -0.00172 1.93439 A104 1.94849 0.00037 0.00205 -0.00159 0.00046 1.94895 A105 1.88227 -0.00014 0.00102 -0.00485 -0.00382 1.87845 A106 1.91984 -0.00012 -0.00287 0.00092 -0.00195 1.91788 A107 1.91390 -0.00012 -0.00027 0.00125 0.00097 1.91488 A108 1.94321 -0.00019 -0.00130 0.00114 -0.00016 1.94305 A109 1.85268 0.00019 0.00141 0.00317 0.00458 1.85726 A110 1.87302 -0.00004 -0.00202 -0.00141 -0.00342 1.86960 A111 1.89855 0.00019 -0.00054 0.00058 0.00004 1.89859 A112 1.93062 -0.00008 0.00025 0.00013 0.00038 1.93100 A113 1.91652 -0.00041 -0.00122 0.00092 -0.00031 1.91621 A114 1.91770 0.00025 0.00108 -0.00098 0.00010 1.91780 A115 1.92658 0.00009 0.00228 0.00073 0.00301 1.92959 A116 1.96342 0.00000 -0.00077 0.00143 0.00067 1.96409 A117 1.89610 0.00118 0.00593 0.00309 0.00903 1.90513 A118 1.87274 -0.00126 -0.00521 -0.00038 -0.00559 1.86716 A119 1.86315 -0.00031 -0.00295 -0.00026 -0.00322 1.85993 A120 2.12273 -0.00214 -0.00230 -0.00421 -0.00654 2.11619 A121 2.09627 0.00108 0.00054 0.00418 0.00470 2.10097 A122 2.06127 0.00106 0.00214 0.00063 0.00275 2.06401 A123 2.19315 -0.00274 -0.00646 -0.00043 -0.00689 2.18627 A124 1.91930 0.00034 0.00199 -0.00388 -0.00189 1.91741 A125 1.94612 -0.00021 -0.00156 0.00647 0.00491 1.95103 A126 1.82392 -0.00023 -0.00119 0.00234 0.00115 1.82507 A127 1.92468 -0.00019 -0.00150 0.00094 -0.00056 1.92412 A128 1.92635 0.00019 0.00214 -0.00411 -0.00197 1.92438 A129 1.92136 0.00011 0.00022 -0.00184 -0.00162 1.91974 D1 -0.09188 0.00048 -0.01165 -0.00408 -0.01566 -0.10755 D2 -3.09454 0.00022 -0.01122 -0.01826 -0.02945 -3.12399 D3 2.79779 0.00033 -0.00955 0.00513 -0.00436 2.79344 D4 -0.20486 0.00008 -0.00912 -0.00905 -0.01815 -0.22301 D5 0.01438 0.00110 0.01910 0.02760 0.04676 0.06114 D6 -2.90954 0.00100 0.01712 0.01950 0.03669 -2.87285 D7 0.83977 -0.00016 0.02225 -0.00462 0.01765 0.85742 D8 -2.23221 -0.00041 0.01740 -0.00702 0.01039 -2.22182 D9 -2.52135 -0.00011 0.02442 0.00324 0.02765 -2.49369 D10 0.68986 -0.00037 0.01957 0.00084 0.02039 0.71025 D11 1.13126 -0.00055 -0.00264 -0.00030 -0.00293 1.12834 D12 -0.92813 -0.00001 0.00116 -0.00633 -0.00518 -0.93330 D13 -3.09594 -0.00016 0.00490 0.00148 0.00637 -3.08957 D14 -1.01515 -0.00043 0.00222 0.00190 0.00418 -1.01097 D15 -3.07454 0.00011 0.00603 -0.00414 0.00193 -3.07261 D16 1.04084 -0.00004 0.00977 0.00368 0.01347 1.05431 D17 -2.93753 -0.00006 -0.00500 -0.00374 -0.00871 -2.94624 D18 1.28626 0.00047 -0.00120 -0.00978 -0.01096 1.27530 D19 -0.88155 0.00032 0.00254 -0.00197 0.00058 -0.88097 D20 0.54981 -0.00079 -0.01279 -0.02603 -0.03882 0.51099 D21 -1.62649 -0.00048 -0.00692 -0.02287 -0.02975 -1.65624 D22 2.60027 0.00084 -0.00619 -0.02597 -0.03214 2.56813 D23 -1.46402 -0.00129 -0.05041 -0.03574 -0.08620 -1.55023 D24 0.75528 -0.00076 -0.05352 -0.04012 -0.09364 0.66163 D25 2.77950 -0.00183 -0.05368 -0.03669 -0.09032 2.68918 D26 0.92028 0.00108 0.00534 0.01872 0.02405 0.94433 D27 2.99244 0.00064 0.00201 0.01087 0.01285 3.00529 D28 -1.20790 0.00118 -0.01496 0.01092 -0.00400 -1.21190 D29 2.98669 0.00037 0.00211 0.02424 0.02632 3.01302 D30 -1.22433 -0.00006 -0.00122 0.01639 0.01513 -1.20921 D31 0.85851 0.00047 -0.01819 0.01643 -0.00172 0.85678 D32 -1.17615 0.00032 0.00213 0.02048 0.02262 -1.15353 D33 0.89601 -0.00012 -0.00120 0.01263 0.01142 0.90743 D34 2.97885 0.00042 -0.01817 0.01268 -0.00543 2.97342 D35 1.16069 -0.00016 0.07758 0.02006 0.09771 1.25840 D36 -3.04869 -0.00024 0.08146 0.02035 0.10175 -2.94694 D37 -0.97310 -0.00023 0.08132 0.02293 0.10423 -0.86887 D38 -0.40096 -0.00153 0.00051 -0.01732 -0.01670 -0.41766 D39 2.60167 -0.00131 0.00021 -0.00262 -0.00232 2.59934 D40 -2.46183 -0.00025 0.00779 -0.00962 -0.00179 -2.46362 D41 0.54080 -0.00002 0.00749 0.00508 0.01259 0.55339 D42 1.61695 0.00253 0.04089 0.01165 0.05251 1.66946 D43 -1.66361 0.00276 0.04059 0.02635 0.06689 -1.59671 D44 -2.89536 -0.00089 -0.54666 -0.14139 -0.68803 2.69979 D45 1.32023 -0.00155 -0.56837 -0.14980 -0.71806 0.60218 D46 -0.85850 0.00031 -0.54930 -0.13305 -0.68248 -1.54098 D47 2.76944 -0.00078 -0.01040 -0.00091 -0.01129 2.75815 D48 -1.50051 -0.00085 -0.01114 0.00215 -0.00900 -1.50952 D49 0.67679 -0.00022 -0.01133 0.00048 -0.01085 0.66594 D50 0.36934 -0.00079 -0.04466 -0.01921 -0.06387 0.30547 D51 -2.84252 -0.00053 -0.03991 -0.01667 -0.05659 -2.89911 D52 2.51952 -0.00008 0.02056 -0.03387 -0.01331 2.50621 D53 -1.70569 -0.00016 0.01980 -0.03294 -0.01314 -1.71883 D54 0.43256 -0.00025 0.02039 -0.03565 -0.01526 0.41729 D55 2.98727 -0.00052 -0.00734 0.00700 -0.00035 2.98692 D56 0.89852 -0.00028 -0.00418 0.00239 -0.00179 0.89672 D57 -1.20971 -0.00041 -0.00660 0.00665 0.00004 -1.20968 D58 0.86478 -0.00030 -0.00473 0.00948 0.00476 0.86954 D59 -1.22397 -0.00007 -0.00157 0.00487 0.00331 -1.22066 D60 2.95098 -0.00019 -0.00399 0.00913 0.00514 2.95612 D61 -1.17353 -0.00077 -0.00364 0.00758 0.00394 -1.16960 D62 3.02090 -0.00053 -0.00049 0.00297 0.00249 3.02339 D63 0.91267 -0.00065 -0.00291 0.00723 0.00432 0.91699 D64 0.75707 0.00037 -0.00190 0.00546 0.00356 0.76063 D65 -1.34965 -0.00024 -0.00088 0.00350 0.00262 -1.34703 D66 2.84416 0.00006 0.00548 0.00801 0.01348 2.85765 D67 -1.76505 -0.00139 -0.05743 -0.01178 -0.06796 -1.83300 D68 1.33320 -0.00061 -0.04403 0.00294 -0.04079 1.29241 D69 1.39371 -0.00152 -0.00700 0.00100 -0.00753 1.38618 D70 0.35579 -0.00072 -0.05201 -0.00785 -0.05862 0.29717 D71 -2.82915 0.00007 -0.03861 0.00687 -0.03146 -2.86060 D72 -2.76864 -0.00084 -0.00158 0.00493 0.00181 -2.76683 D73 2.45996 -0.00089 -0.05799 -0.01330 -0.07006 2.38990 D74 -0.72498 -0.00011 -0.04460 0.00142 -0.04289 -0.76787 D75 -0.66447 -0.00102 -0.00757 -0.00052 -0.00963 -0.67410 D76 1.11017 -0.00012 -0.00561 -0.00632 -0.01194 1.09824 D77 -0.94192 0.00013 -0.00544 -0.00640 -0.01184 -0.95376 D78 -3.08204 -0.00007 -0.00635 -0.00887 -0.01523 -3.09727 D79 -0.99151 -0.00012 -0.00468 -0.01024 -0.01491 -1.00642 D80 -3.04360 0.00014 -0.00450 -0.01032 -0.01481 -3.05842 D81 1.09946 -0.00007 -0.00542 -0.01278 -0.01821 1.08125 D82 3.12873 -0.00033 -0.00505 -0.00910 -0.01415 3.11459 D83 1.07664 -0.00007 -0.00488 -0.00918 -0.01405 1.06259 D84 -1.06348 -0.00028 -0.00579 -0.01164 -0.01744 -1.08092 D85 0.34130 -0.00046 0.00436 -0.00086 0.00349 0.34479 D86 -1.76140 -0.00015 0.00589 -0.00106 0.00482 -1.75658 D87 2.51042 -0.00012 0.00526 0.00063 0.00588 2.51630 D88 1.92331 0.00094 0.00703 0.00352 0.01054 1.93385 D89 -2.30497 0.00039 0.00641 0.00052 0.00693 -2.29804 D90 -0.25779 0.00035 0.00652 0.00273 0.00926 -0.24853 D91 0.47559 0.00062 0.00163 0.01836 0.01997 0.49556 D92 2.50915 0.00048 0.00280 0.01752 0.02031 2.52946 D93 -1.63602 0.00045 0.00416 0.01832 0.02248 -1.61354 D94 2.51805 0.00024 0.00114 0.01918 0.02031 2.53836 D95 -1.73157 0.00010 0.00231 0.01834 0.02064 -1.71093 D96 0.40645 0.00007 0.00367 0.01914 0.02281 0.42926 D97 -1.65498 0.00004 0.00100 0.01833 0.01933 -1.63565 D98 0.37858 -0.00010 0.00218 0.01749 0.01966 0.39825 D99 2.51660 -0.00013 0.00354 0.01829 0.02183 2.53843 D100 1.15795 0.00027 -0.00577 0.00025 -0.00549 1.15245 D101 -3.00201 0.00001 -0.00731 -0.00428 -0.01162 -3.01363 D102 -0.93419 -0.00002 -0.00697 -0.00416 -0.01113 -0.94532 D103 -1.43025 0.00160 0.00304 -0.01712 -0.01409 -1.44434 D104 0.54679 -0.00036 0.00126 -0.01555 -0.01430 0.53248 D105 2.66888 0.00011 0.00349 -0.01789 -0.01440 2.65448 D106 2.83709 0.00138 0.00251 -0.01759 -0.01507 2.82202 D107 -1.46906 -0.00058 0.00073 -0.01601 -0.01528 -1.48434 D108 0.65304 -0.00011 0.00297 -0.01835 -0.01538 0.63766 D109 0.73997 0.00120 0.00196 -0.01820 -0.01624 0.72373 D110 2.71700 -0.00076 0.00019 -0.01662 -0.01645 2.70055 D111 -1.44409 -0.00029 0.00242 -0.01896 -0.01655 -1.46063 D112 -1.26764 -0.00013 0.00741 0.00348 0.01087 -1.25678 D113 2.86046 0.00018 0.00968 0.00410 0.01381 2.87427 D114 0.81152 0.00006 0.00870 0.00452 0.01322 0.82475 D115 2.32667 0.00085 0.00786 0.00825 0.01612 2.34278 D116 -1.88400 0.00044 0.00500 0.00887 0.01387 -1.87013 D117 0.23482 0.00062 0.00764 0.01023 0.01787 0.25269 D118 3.08973 0.00006 0.00714 0.00972 0.01697 3.10670 D119 -0.00823 -0.00081 -0.00644 -0.00521 -0.01056 -0.01879 D120 -0.13397 0.00097 -0.22996 -0.05495 -0.28611 -0.42008 D121 -1.02637 -0.00012 -0.01988 -0.01829 -0.03817 -1.06454 D122 1.08568 -0.00014 -0.01990 -0.01810 -0.03800 1.04768 D123 -3.11370 -0.00008 -0.01887 -0.01684 -0.03571 3.13378 D124 -2.93700 0.00013 0.00115 0.01093 0.01207 -2.92492 D125 1.28530 0.00015 0.00361 0.01055 0.01415 1.29945 D126 -0.83693 0.00015 0.00086 0.00968 0.01054 -0.82639 D127 1.27952 -0.00034 -0.00272 0.00578 0.00306 1.28258 D128 -0.78137 -0.00032 -0.00026 0.00540 0.00513 -0.77624 D129 -2.90359 -0.00032 -0.00301 0.00453 0.00152 -2.90207 D130 -0.89424 0.00041 0.00156 0.00720 0.00877 -0.88547 D131 -2.95513 0.00043 0.00402 0.00681 0.01084 -2.94429 D132 1.20583 0.00043 0.00127 0.00594 0.00723 1.21306 D133 1.29609 0.00014 0.00356 -0.00688 -0.00331 1.29279 D134 -0.75467 -0.00009 0.00088 -0.00774 -0.00688 -0.76155 D135 -2.81253 0.00006 -0.00234 -0.00771 -0.01005 -2.82258 D136 2.82221 -0.00020 -0.01851 0.00769 -0.01082 2.81139 D137 -0.40309 -0.00009 -0.01262 0.01619 0.00357 -0.39951 D138 -1.40053 -0.00004 -0.01815 0.00239 -0.01576 -1.41629 D139 1.65735 0.00007 -0.01226 0.01089 -0.00137 1.65599 D140 0.68941 -0.00003 -0.01398 0.00485 -0.00914 0.68027 D141 -2.53589 0.00008 -0.00810 0.01335 0.00526 -2.53063 D142 1.50247 -0.00011 0.00470 -0.00887 -0.00416 1.49831 D143 -0.58020 0.00001 0.00964 -0.01183 -0.00219 -0.58239 D144 -2.71792 -0.00002 0.00969 -0.00948 0.00021 -2.71771 D145 -0.52788 -0.00007 0.00374 -0.00078 0.00295 -0.52493 D146 -2.61055 0.00005 0.00867 -0.00374 0.00493 -2.60562 D147 1.53492 0.00002 0.00872 -0.00139 0.00732 1.54224 D148 -2.67700 0.00023 0.00714 0.00041 0.00756 -2.66944 D149 1.52352 0.00035 0.01208 -0.00255 0.00953 1.53305 D150 -0.61420 0.00032 0.01213 -0.00020 0.01193 -0.60227 D151 -0.57990 0.00001 -0.00509 0.00397 -0.00111 -0.58102 D152 -2.67479 0.00007 -0.00748 0.01180 0.00433 -2.67046 D153 1.50708 0.00037 -0.00725 0.00860 0.00135 1.50843 D154 -2.86534 -0.00004 -0.00071 0.03310 0.03236 -2.83297 D155 -0.76767 0.00040 0.00296 0.03537 0.03836 -0.72931 D156 1.26307 0.00018 0.00228 0.03183 0.03410 1.29717 D157 0.94589 0.00003 0.00007 -0.00033 -0.00025 0.94564 D158 3.04949 0.00001 0.00166 -0.00291 -0.00125 3.04824 D159 -1.22045 0.00009 0.00238 -0.00135 0.00104 -1.21941 D160 3.01974 -0.00002 -0.00320 0.00319 -0.00001 3.01973 D161 -1.15985 -0.00004 -0.00161 0.00061 -0.00101 -1.16086 D162 0.85339 0.00004 -0.00089 0.00217 0.00128 0.85468 D163 -1.17793 0.00017 -0.00110 -0.00124 -0.00234 -1.18027 D164 0.92567 0.00015 0.00049 -0.00382 -0.00334 0.92233 D165 2.93891 0.00023 0.00121 -0.00226 -0.00104 2.93786 D166 0.88228 -0.00042 -0.03240 -0.04544 -0.07783 0.80445 D167 2.99304 -0.00035 -0.03079 -0.04258 -0.07336 2.91968 D168 -1.22728 -0.00035 -0.03140 -0.04522 -0.07663 -1.30391 D169 -2.32602 0.00014 0.00131 -0.00133 -0.00001 -2.32604 D170 -0.28103 -0.00004 -0.00212 -0.00216 -0.00428 -0.28531 D171 1.83587 0.00006 -0.00009 -0.00232 -0.00240 1.83347 D172 1.87217 0.00016 -0.00109 0.00492 0.00382 1.87599 D173 -2.36602 -0.00001 -0.00452 0.00408 -0.00044 -2.36646 D174 -0.24912 0.00008 -0.00249 0.00393 0.00143 -0.24769 D175 -0.17288 0.00012 -0.00188 -0.00045 -0.00233 -0.17521 D176 1.87212 -0.00006 -0.00531 -0.00129 -0.00660 1.86552 D177 -2.29416 0.00004 -0.00328 -0.00144 -0.00472 -2.29888 D178 1.61880 0.00024 0.01343 0.00793 0.02135 1.64015 D179 -0.55061 -0.00001 0.01377 0.00850 0.02228 -0.52833 D180 -2.63251 0.00012 0.01396 0.00443 0.01839 -2.61412 D181 0.05324 0.00048 0.03817 0.01536 0.05351 0.10675 D182 -3.00626 0.00036 0.03245 0.00685 0.03931 -2.96696 D183 -1.41401 0.00012 -0.00980 -0.06607 -0.07587 -1.48988 D184 0.72657 -0.00003 -0.01138 -0.06317 -0.07455 0.65202 D185 2.80166 -0.00014 -0.01263 -0.06065 -0.07327 2.72839 Item Value Threshold Converged? Maximum Force 0.007390 0.000450 NO RMS Force 0.000807 0.000300 NO Maximum Displacement 0.881381 0.001800 NO RMS Displacement 0.088860 0.001200 NO Predicted change in Energy=-1.192376D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 01:57:44 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 -4.047762 0.318219 1.679701 2 6 0 -3.107017 -0.935867 -0.158872 3 6 0 -4.104222 -0.142238 -1.013301 4 6 0 -5.461390 -0.112263 -0.296228 5 6 0 -5.253311 0.419132 1.100227 6 1 0 -4.233187 -0.650462 -1.978125 7 1 0 -6.116946 0.572403 -0.847737 8 1 0 -6.043749 0.982192 1.583484 9 1 0 -3.389582 -1.986149 -0.061220 10 8 0 -2.985065 -0.350549 1.141639 11 8 0 -1.786530 -0.787190 -0.632830 12 8 0 -3.670135 1.201839 -1.175830 13 1 0 -2.906675 1.215364 -1.779274 14 8 0 -5.996909 -1.436780 -0.337520 15 1 0 -6.607643 -1.550981 0.407232 16 6 0 -3.571997 1.146538 2.844782 17 8 0 -4.322768 1.292498 3.935505 18 8 0 -2.512404 1.740079 2.751921 19 6 0 -5.426823 0.425828 4.259626 20 1 0 -5.409325 0.321464 5.345014 21 1 0 -6.366122 0.893677 3.953577 22 1 0 -5.322054 -0.552417 3.785927 23 6 0 -0.076549 -0.813037 -2.213694 24 6 0 1.009289 -1.215516 -0.082261 25 6 0 0.845043 -2.678888 -0.516895 26 6 0 -0.600294 -2.933702 -1.027532 27 6 0 -1.228840 -1.648345 -1.622100 28 1 0 0.528956 -1.432365 -2.880463 29 1 0 1.008445 -3.304667 0.374448 30 1 0 -0.505388 -3.662026 -1.844731 31 1 0 -1.972632 -1.908368 -2.385173 32 1 0 0.332664 -1.021256 0.759198 33 8 0 0.712448 -0.304823 -1.134756 34 8 0 2.313239 -0.974470 0.419868 35 8 0 1.731994 -3.015898 -1.563936 36 1 0 2.651803 -2.972964 -1.218061 37 8 0 -1.473910 -3.394955 -0.012103 38 1 0 -1.237380 -4.310350 0.204631 39 6 0 -0.597762 0.403759 -2.976886 40 8 0 -0.502546 0.217381 -4.286414 41 8 0 -1.058243 1.408388 -2.454795 42 6 0 -1.004690 1.279360 -5.139013 43 1 0 -2.071469 1.430001 -4.960080 44 1 0 -0.460455 2.203470 -4.936487 45 1 0 -0.826142 0.934285 -6.155631 46 6 0 3.887543 0.790652 0.735217 47 6 0 5.996174 -0.299816 0.859625 48 6 0 5.769213 -0.546277 -0.648246 49 6 0 4.357622 -1.092976 -0.908462 50 6 0 3.251532 -0.163348 -0.288101 51 1 0 4.438253 1.563703 0.180764 52 1 0 6.503648 -1.288107 -0.987836 53 1 0 4.221530 -1.156089 -1.990857 54 1 0 2.752881 0.408609 -1.066651 55 1 0 6.334532 -1.217716 1.351506 56 8 0 4.791330 0.039970 1.549121 57 8 0 6.957939 0.720251 0.952834 58 1 0 7.337540 0.719819 1.847355 59 8 0 5.876090 0.651563 -1.402092 60 1 0 6.674528 1.110990 -1.093127 61 8 0 4.253968 -2.427514 -0.410181 62 1 0 3.892598 -2.359920 0.491587 63 6 0 2.833168 1.525532 1.570888 64 8 0 3.146638 2.095468 2.730369 65 8 0 1.696388 1.662331 1.148436 66 6 0 4.480383 2.207438 3.270102 67 1 0 4.736999 1.298369 3.815211 68 1 0 5.217897 2.400641 2.489990 69 1 0 4.429443 3.056032 3.953591 70 19 0 -0.874719 1.667568 0.523071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1329852 0.0561896 0.0479769 Leave Link 202 at Thu Oct 23 01:57:44 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 5878.7125189717 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 23 01:57:44 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= 9.79D-04 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= 649 650 650 650 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 01:57:46 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 01:57:46 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_input0081-185347/Gau-62841.chk" B after Tr= -0.010985 -0.016535 -0.007626 Rot= 0.999999 -0.001631 0.000135 -0.000358 Ang= -0.19 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -2771.83067402805 Leave Link 401 at Thu Oct 23 01:57:57 2014, MaxMem= 1048576000 cpu: 92.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.92398844694 DIIS: error= 6.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.92398844694 IErMin= 1 ErrMin= 6.25D-03 ErrMax= 6.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-02 BMatP= 4.69D-02 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.913 Goal= None Shift= 0.000 GapD= 0.913 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.13D-04 MaxDP=9.97D-02 OVMax= 7.92D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.13D-04 CP: 9.99D-01 E= -2772.00015198155 Delta-E= -0.076163534610 Rises=F Damp=F DIIS: error= 2.44D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00015198155 IErMin= 2 ErrMin= 2.44D-03 ErrMax= 2.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-03 BMatP= 4.69D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.44D-02 Coeff-Com: 0.106D+00 0.894D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.103D+00 0.897D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.16D-04 MaxDP=3.37D-02 DE=-7.62D-02 OVMax= 1.94D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.16D-04 CP: 9.98D-01 9.94D-01 E= -2771.99855827099 Delta-E= 0.001593710556 Rises=F Damp=F DIIS: error= 2.38D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00015198155 IErMin= 3 ErrMin= 2.38D-03 ErrMax= 2.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-03 BMatP= 5.11D-03 IDIUse=3 WtCom= 1.70D-01 WtEn= 8.30D-01 Coeff-Com: -0.385D-01 0.572D+00 0.467D+00 Coeff-En: 0.000D+00 0.572D+00 0.428D+00 Coeff: -0.655D-02 0.572D+00 0.435D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=1.78D-02 DE= 1.59D-03 OVMax= 1.40D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.90D-05 CP: 9.98D-01 1.05D+00 5.15D-01 E= -2772.00443693329 Delta-E= -0.005878662301 Rises=F Damp=F DIIS: error= 2.59D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00443693329 IErMin= 4 ErrMin= 2.59D-04 ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-05 BMatP= 5.11D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 Coeff-Com: -0.215D-01 0.209D+00 0.186D+00 0.626D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.214D-01 0.209D+00 0.185D+00 0.627D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=2.16D-03 DE=-5.88D-03 OVMax= 5.24D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.90D-05 CP: 9.98D-01 1.06D+00 5.31D-01 7.79D-01 E= -2772.00448228254 Delta-E= -0.000045349248 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00448228254 IErMin= 5 ErrMin= 1.36D-04 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-05 BMatP= 8.42D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: -0.963D-02 0.718D-01 0.691D-01 0.417D+00 0.451D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.312D+00 0.688D+00 Coeff: -0.961D-02 0.717D-01 0.690D-01 0.417D+00 0.452D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=1.03D-03 DE=-4.53D-05 OVMax= 2.94D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.92D-06 CP: 9.98D-01 1.06D+00 5.33D-01 8.26D-01 5.95D-01 E= -2772.00451617433 Delta-E= -0.000033891791 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00451617433 IErMin= 6 ErrMin= 3.39D-05 ErrMax= 3.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-06 BMatP= 3.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-02 0.395D-02 0.646D-02 0.117D+00 0.235D+00 0.639D+00 Coeff: -0.147D-02 0.395D-02 0.646D-02 0.117D+00 0.235D+00 0.639D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=2.09D-04 DE=-3.39D-05 OVMax= 5.23D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 9.98D-01 1.06D+00 5.35D-01 8.50D-01 6.43D-01 CP: 7.50D-01 E= -2772.00451797303 Delta-E= -0.000001798700 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00451797303 IErMin= 7 ErrMin= 2.27D-05 ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-07 BMatP= 2.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-03-0.637D-02-0.443D-02 0.197D-01 0.883D-01 0.389D+00 Coeff-Com: 0.513D+00 Coeff: 0.292D-03-0.637D-02-0.443D-02 0.197D-01 0.883D-01 0.389D+00 Coeff: 0.513D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=1.11D-04 DE=-1.80D-06 OVMax= 2.48D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.31D-07 CP: 9.98D-01 1.06D+00 5.35D-01 8.52D-01 6.58D-01 CP: 7.91D-01 5.95D-01 E= -2772.00451835963 Delta-E= -0.000000386593 Rises=F Damp=F DIIS: error= 6.04D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00451835963 IErMin= 8 ErrMin= 6.04D-06 ErrMax= 6.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-08 BMatP= 5.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-03-0.438D-02-0.337D-02 0.213D-02 0.352D-01 0.190D+00 Coeff-Com: 0.314D+00 0.466D+00 Coeff: 0.309D-03-0.438D-02-0.337D-02 0.213D-02 0.352D-01 0.190D+00 Coeff: 0.314D+00 0.466D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.51D-07 MaxDP=3.64D-05 DE=-3.87D-07 OVMax= 7.73D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.42D-07 CP: 9.98D-01 1.06D+00 5.36D-01 8.52D-01 6.58D-01 CP: 8.04D-01 6.34D-01 6.50D-01 E= -2772.00451839851 Delta-E= -0.000000038883 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00451839851 IErMin= 9 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 5.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-03-0.159D-02-0.131D-02-0.205D-02 0.656D-02 0.504D-01 Coeff-Com: 0.102D+00 0.270D+00 0.575D+00 Coeff: 0.133D-03-0.159D-02-0.131D-02-0.205D-02 0.656D-02 0.504D-01 Coeff: 0.102D+00 0.270D+00 0.575D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=1.46D-05 DE=-3.89D-08 OVMax= 1.72D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.17D-08 CP: 9.98D-01 1.06D+00 5.36D-01 8.52D-01 6.60D-01 CP: 8.08D-01 6.39D-01 7.00D-01 7.18D-01 E= -2772.00451840258 Delta-E= -0.000000004071 Rises=F Damp=F DIIS: error= 4.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00451840258 IErMin=10 ErrMin= 4.16D-07 ErrMax= 4.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-10 BMatP= 5.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-04-0.422D-03-0.379D-03-0.141D-02-0.177D-03 0.795D-02 Coeff-Com: 0.230D-01 0.996D-01 0.321D+00 0.551D+00 Coeff: 0.407D-04-0.422D-03-0.379D-03-0.141D-02-0.177D-03 0.795D-02 Coeff: 0.230D-01 0.996D-01 0.321D+00 0.551D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.80D-08 MaxDP=3.49D-06 DE=-4.07D-09 OVMax= 3.48D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.69D-08 CP: 9.98D-01 1.06D+00 5.36D-01 8.52D-01 6.60D-01 CP: 8.09D-01 6.42D-01 7.13D-01 7.67D-01 7.55D-01 E= -2772.00451840295 Delta-E= -0.000000000369 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2772.00451840295 IErMin=11 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-11 BMatP= 5.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-06 0.277D-04 0.264D-05-0.427D-03-0.117D-02-0.365D-02 Coeff-Com: -0.390D-02 0.103D-01 0.817D-01 0.295D+00 0.623D+00 Coeff: 0.523D-06 0.277D-04 0.264D-05-0.427D-03-0.117D-02-0.365D-02 Coeff: -0.390D-02 0.103D-01 0.817D-01 0.295D+00 0.623D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=1.08D-06 DE=-3.69D-10 OVMax= 1.46D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.88D-09 CP: 9.98D-01 1.06D+00 5.36D-01 8.52D-01 6.60D-01 CP: 8.09D-01 6.42D-01 7.18D-01 7.85D-01 8.03D-01 CP: 7.13D-01 E= -2772.00451840322 Delta-E= -0.000000000267 Rises=F Damp=F DIIS: error= 6.49D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2772.00451840322 IErMin=12 ErrMin= 6.49D-08 ErrMax= 6.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-12 BMatP= 6.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-05 0.468D-04 0.292D-04-0.145D-03-0.664D-03-0.264D-02 Coeff-Com: -0.387D-02-0.134D-02 0.240D-01 0.129D+00 0.356D+00 0.500D+00 Coeff: -0.256D-05 0.468D-04 0.292D-04-0.145D-03-0.664D-03-0.264D-02 Coeff: -0.387D-02-0.134D-02 0.240D-01 0.129D+00 0.356D+00 0.500D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.76D-09 MaxDP=4.77D-07 DE=-2.67D-10 OVMax= 7.10D-07 SCF Done: E(RB3LYP) = -2772.00451840 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0072 KE= 2.752192560803D+03 PE=-1.823951546476D+04 EE= 6.836605866587D+03 Leave Link 502 at Thu Oct 23 02:01:12 2014, MaxMem= 1048576000 cpu: 1553.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:01:13 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 Thu Oct 23 02:01:13 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 02:02:08 2014, MaxMem= 1048576000 cpu: 438.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.36005877D-01-3.55046485D-01 4.24609185D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001456291 -0.000835379 -0.000333295 2 6 -0.001607151 -0.000422350 -0.000942634 3 6 0.000338921 -0.000527265 0.000188007 4 6 -0.002628250 0.002433247 0.001682776 5 6 0.000038435 -0.000830912 -0.000407898 6 1 0.000132243 -0.000512028 -0.000332519 7 1 0.000022931 0.001663543 -0.000153855 8 1 0.000286392 0.000560591 -0.000075309 9 1 0.000048165 0.000462058 -0.000076787 10 8 -0.000840760 0.000855913 0.001589696 11 8 0.000759297 -0.000029580 0.000058054 12 8 -0.002202796 -0.001818987 0.000912161 13 1 0.000462761 -0.000050936 -0.000602333 14 8 0.004085037 -0.001917734 -0.000759805 15 1 -0.000226105 0.001033329 -0.000862586 16 6 -0.000523993 -0.000422879 0.000194208 17 8 0.000457260 0.000365614 -0.000025505 18 8 0.000153183 0.000191214 -0.000061769 19 6 -0.000367973 -0.000632346 0.000236393 20 1 -0.000014910 0.000105370 -0.000026898 21 1 0.000043558 0.000151198 0.000128813 22 1 0.000012559 0.000136818 0.000156958 23 6 0.000334095 0.001011879 -0.000432226 24 6 0.001017616 0.000292011 0.000510017 25 6 0.000086824 -0.000187098 -0.000211561 26 6 -0.000423606 0.000181377 0.000018108 27 6 -0.000272578 -0.001311155 0.000309700 28 1 -0.000138917 -0.000036807 0.000013140 29 1 0.000016433 0.000014093 0.000013854 30 1 -0.000000580 0.000015665 -0.000018274 31 1 -0.000089771 0.000114532 0.000032230 32 1 0.000056890 0.000102968 -0.000253442 33 8 -0.000634772 -0.000031178 -0.000653390 34 8 -0.000387936 -0.000951896 0.000251643 35 8 -0.000153896 0.000035886 0.000234370 36 1 0.000277340 -0.000016077 0.000056035 37 8 0.000141078 0.000365943 -0.000249453 38 1 -0.000002267 -0.000051933 -0.000007786 39 6 0.002564980 0.000379204 0.000280167 40 8 -0.001323868 -0.000227047 -0.000711802 41 8 -0.000614552 0.000022676 0.000496298 42 6 0.000319928 -0.000624899 0.000484813 43 1 -0.000001556 0.000093746 -0.000051580 44 1 -0.000061406 0.000107120 -0.000064648 45 1 0.000010685 0.000059266 -0.000037889 46 6 0.000113842 0.000742280 -0.000674651 47 6 -0.001424979 -0.001556296 0.001138831 48 6 -0.000938813 0.000396200 -0.001573293 49 6 0.001322115 0.001156549 0.000096596 50 6 -0.000354659 0.000248531 -0.000071644 51 1 0.000044756 -0.000035587 0.000054480 52 1 0.000065086 -0.000506573 0.000023853 53 1 -0.000166520 -0.000041273 0.000033764 54 1 0.000071164 -0.000110231 0.000103120 55 1 0.000266942 0.000638439 0.000096655 56 8 0.000104650 -0.000465193 -0.000101182 57 8 0.001576450 0.000678169 0.001937688 58 1 -0.000561187 0.000160307 -0.001721354 59 8 -0.001308068 -0.000161061 -0.000294968 60 1 0.001191339 0.000246575 0.000416757 61 8 -0.000266003 -0.000788719 0.000210262 62 1 -0.000060732 0.000045294 0.000087656 63 6 -0.000200445 -0.000458729 0.000292330 64 8 -0.000437088 0.000076194 -0.000139787 65 8 0.000269895 0.000387938 -0.000302010 66 6 0.000391981 0.000229459 0.000893701 67 1 0.000256640 0.000026319 -0.000316445 68 1 -0.000041937 -0.000102455 -0.000267067 69 1 -0.000100522 -0.000096063 -0.000087391 70 19 -0.000419161 -0.000026844 -0.000330098 ------------------------------------------------------------------- Cartesian Forces: Max 0.004085037 RMS 0.000739939 Leave Link 716 at Thu Oct 23 02:02:08 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003582524 RMS 0.000473614 Search for a local minimum. Step number 59 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47361D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 57 58 59 DE= -2.27D-04 DEPred=-1.19D-03 R= 1.90D-01 Trust test= 1.90D-01 RLast= 1.31D+00 DXMaxT set to 2.81D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 1 1 ITU= 1 1 1 1 1 0 0 1 1 1 1 0 1 1 1 0 0 -1 1 0 ITU= 1 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00167 0.00206 0.00321 0.00383 0.00472 Eigenvalues --- 0.00536 0.00671 0.00726 0.00851 0.00879 Eigenvalues --- 0.00927 0.01000 0.01048 0.01234 0.01355 Eigenvalues --- 0.01471 0.01528 0.01571 0.01582 0.01649 Eigenvalues --- 0.01671 0.01806 0.01881 0.01960 0.02216 Eigenvalues --- 0.02438 0.02487 0.02597 0.02767 0.02822 Eigenvalues --- 0.03239 0.03401 0.03627 0.04077 0.04201 Eigenvalues --- 0.04279 0.04548 0.04567 0.04663 0.04772 Eigenvalues --- 0.04795 0.04916 0.05002 0.05073 0.05253 Eigenvalues --- 0.05299 0.05578 0.05624 0.05769 0.05943 Eigenvalues --- 0.06075 0.06090 0.06242 0.06343 0.06442 Eigenvalues --- 0.06565 0.06665 0.06815 0.07006 0.07094 Eigenvalues --- 0.07200 0.07261 0.07458 0.07516 0.07659 Eigenvalues --- 0.07682 0.08269 0.08717 0.08797 0.09203 Eigenvalues --- 0.09681 0.09809 0.10134 0.10222 0.10381 Eigenvalues --- 0.10480 0.10637 0.10715 0.10828 0.10954 Eigenvalues --- 0.11312 0.12321 0.12801 0.13126 0.14564 Eigenvalues --- 0.15169 0.15284 0.15612 0.15743 0.15804 Eigenvalues --- 0.15901 0.15932 0.15995 0.16012 0.16016 Eigenvalues --- 0.16021 0.16060 0.16132 0.16225 0.16462 Eigenvalues --- 0.16479 0.16912 0.17061 0.17296 0.17650 Eigenvalues --- 0.18052 0.18097 0.18137 0.18628 0.19960 Eigenvalues --- 0.20424 0.20570 0.21339 0.21957 0.22357 Eigenvalues --- 0.22938 0.23138 0.23970 0.24222 0.24403 Eigenvalues --- 0.24756 0.25046 0.25129 0.25575 0.26005 Eigenvalues --- 0.26115 0.26555 0.26853 0.26936 0.27300 Eigenvalues --- 0.27676 0.27934 0.28902 0.29185 0.29763 Eigenvalues --- 0.30558 0.30739 0.30832 0.31162 0.31300 Eigenvalues --- 0.31480 0.31564 0.31660 0.31751 0.31778 Eigenvalues --- 0.31898 0.31946 0.32113 0.32173 0.32291 Eigenvalues --- 0.32444 0.33419 0.33948 0.33997 0.34010 Eigenvalues --- 0.34065 0.34214 0.34228 0.34287 0.34321 Eigenvalues --- 0.34396 0.34405 0.34872 0.35606 0.38142 Eigenvalues --- 0.39095 0.40240 0.40762 0.41088 0.42003 Eigenvalues --- 0.42423 0.42689 0.42970 0.43306 0.43790 Eigenvalues --- 0.44234 0.44632 0.44715 0.45037 0.45331 Eigenvalues --- 0.45651 0.46103 0.47366 0.48108 0.49869 Eigenvalues --- 0.52005 0.53235 0.55177 0.56311 0.56742 Eigenvalues --- 0.57454 0.57650 0.57987 0.58055 0.58743 Eigenvalues --- 0.60546 0.66842 0.74601 0.94567 0.95384 Eigenvalues --- 0.98509 1.05432 2.38347 2.50864 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-1.91252941D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.37D-04 SmlDif= 1.00D-05 RMS Error= 0.1505490745D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.32271 0.34873 -0.03976 -0.32591 0.69422 Iteration 1 RMS(Cart)= 0.01682821 RMS(Int)= 0.00032217 Iteration 2 RMS(Cart)= 0.00025591 RMS(Int)= 0.00024554 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00024554 ITry= 1 IFail=0 DXMaxC= 1.17D-01 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53486 0.00057 0.00045 0.00043 0.00089 2.53575 R2 2.58146 -0.00105 -0.00253 0.00063 -0.00188 2.57957 R3 2.84708 0.00033 0.00047 0.00021 0.00069 2.84777 R4 2.89955 -0.00074 -0.00133 -0.00026 -0.00159 2.89797 R5 2.06359 -0.00047 -0.00080 -0.00021 -0.00101 2.06257 R6 2.70488 0.00130 0.00315 0.00021 0.00337 2.70825 R7 2.66607 0.00095 0.00028 0.00108 0.00135 2.66743 R8 2.90121 -0.00158 0.00020 0.00044 0.00061 2.90182 R9 2.07510 0.00051 0.00082 -0.00012 0.00070 2.07579 R10 2.68673 -0.00233 -0.00406 -0.00003 -0.00409 2.68264 R11 2.85077 -0.00007 -0.00029 -0.00065 -0.00095 2.84983 R12 2.07240 0.00111 0.00095 -0.00024 0.00071 2.07311 R13 2.70094 -0.00059 -0.00049 0.00205 0.00155 2.70249 R14 2.04873 0.00005 0.00003 -0.00011 -0.00008 2.04866 R15 2.69328 0.00037 0.00061 0.00038 0.00098 2.69427 R16 1.83916 0.00074 0.00039 0.00025 0.00064 1.83980 R17 1.83283 -0.00064 0.00074 -0.00155 -0.00081 1.83203 R18 2.51741 0.00032 -0.00044 0.00018 -0.00026 2.51715 R19 2.30179 0.00023 0.00058 -0.00017 0.00041 2.30219 R20 2.72219 0.00050 0.00225 -0.00020 0.00205 2.72425 R21 2.06081 -0.00004 -0.00021 -0.00007 -0.00028 2.06054 R22 2.06563 0.00000 -0.00043 0.00031 -0.00012 2.06551 R23 2.06347 -0.00019 -0.00015 -0.00023 -0.00038 2.06308 R24 2.91257 0.00098 0.00344 0.00034 0.00378 2.91635 R25 2.06559 -0.00006 0.00002 0.00004 0.00006 2.06565 R26 2.70231 -0.00029 -0.00210 0.00027 -0.00183 2.70048 R27 2.88746 -0.00037 -0.00159 -0.00004 -0.00163 2.88583 R28 2.90142 0.00018 0.00110 0.00011 0.00121 2.90263 R29 2.07320 -0.00021 -0.00085 0.00018 -0.00067 2.07253 R30 2.68927 0.00048 0.00181 -0.00012 0.00169 2.69097 R31 2.67950 -0.00053 -0.00168 0.00009 -0.00159 2.67791 R32 2.93649 0.00024 0.00131 -0.00046 0.00085 2.93733 R33 2.08110 0.00001 -0.00004 0.00016 0.00012 2.08121 R34 2.67017 -0.00015 -0.00048 -0.00021 -0.00069 2.66948 R35 2.92799 -0.00056 -0.00275 0.00042 -0.00234 2.92565 R36 2.07636 0.00000 -0.00007 0.00013 0.00006 2.07642 R37 2.67719 -0.00037 -0.00027 -0.00021 -0.00048 2.67671 R38 2.07278 0.00001 -0.00003 0.00000 -0.00002 2.07276 R39 2.69876 0.00031 0.00046 0.00083 0.00130 2.70006 R40 1.85879 0.00028 0.00069 -0.00008 0.00061 1.85939 R41 1.83300 0.00005 0.00009 -0.00001 0.00008 1.83308 R42 2.50605 0.00039 0.00037 0.00058 0.00095 2.50700 R43 2.30972 0.00046 0.00008 0.00010 0.00018 2.30991 R44 7.05139 -0.00029 -0.00419 -0.01139 -0.01558 7.03581 R45 2.74295 -0.00056 -0.00205 0.00004 -0.00200 2.74095 R46 2.06381 0.00000 0.00009 0.00001 0.00010 2.06390 R47 2.06248 0.00005 0.00029 -0.00003 0.00026 2.06274 R48 2.05665 0.00002 0.00011 -0.00001 0.00010 2.05675 R49 2.90416 0.00012 -0.00085 0.00074 -0.00011 2.90406 R50 2.07724 -0.00003 -0.00033 -0.00019 -0.00052 2.07672 R51 2.70092 0.00030 0.00273 -0.00083 0.00190 2.70281 R52 2.89696 -0.00003 -0.00006 -0.00012 -0.00018 2.89678 R53 2.91896 0.00104 0.00397 0.00038 0.00435 2.92330 R54 2.06921 -0.00041 -0.00081 -0.00023 -0.00104 2.06817 R55 2.70073 -0.00039 -0.00279 -0.00042 -0.00320 2.69752 R56 2.65519 0.00131 0.00380 0.00048 0.00428 2.65948 R57 2.90255 -0.00096 -0.00284 -0.00101 -0.00385 2.89870 R58 2.07442 0.00038 0.00037 0.00070 0.00107 2.07550 R59 2.68216 -0.00001 -0.00042 -0.00063 -0.00105 2.68111 R60 2.97144 -0.00019 0.00042 -0.00111 -0.00069 2.97075 R61 2.06498 -0.00001 -0.00021 0.00023 0.00002 2.06500 R62 2.69908 0.00083 0.00259 0.00010 0.00269 2.70177 R63 2.05444 -0.00017 -0.00054 -0.00009 -0.00064 2.05381 R64 1.83631 -0.00180 -0.00203 -0.00057 -0.00260 1.83370 R65 1.83609 0.00123 0.00120 0.00071 0.00191 1.83800 R66 1.84027 0.00011 0.00006 0.00004 0.00009 1.84036 R67 2.51233 0.00015 0.00037 -0.00022 0.00015 2.51248 R68 2.30628 -0.00010 0.00010 0.00018 0.00028 2.30656 R69 2.72719 0.00056 0.00223 0.00000 0.00223 2.72942 R70 2.06093 -0.00012 -0.00086 -0.00009 -0.00095 2.05998 R71 2.06130 0.00014 0.00041 0.00051 0.00092 2.06222 R72 2.06133 -0.00013 -0.00043 -0.00021 -0.00065 2.06068 A1 2.17224 -0.00030 0.00048 -0.00018 0.00032 2.17256 A2 2.18525 0.00044 -0.00095 0.00057 -0.00039 2.18486 A3 1.90508 -0.00011 -0.00050 0.00019 -0.00031 1.90477 A4 1.95962 0.00019 0.00042 -0.00087 -0.00046 1.95916 A5 1.92817 -0.00010 0.00126 0.00008 0.00138 1.92955 A6 1.94627 0.00019 0.00180 -0.00023 0.00156 1.94783 A7 1.91144 -0.00017 -0.00048 -0.00047 -0.00096 1.91048 A8 1.95367 -0.00021 -0.00073 0.00026 -0.00047 1.95320 A9 1.75422 0.00008 -0.00258 0.00147 -0.00110 1.75312 A10 1.90131 -0.00001 0.00096 -0.00185 -0.00094 1.90037 A11 1.90309 -0.00001 -0.00176 -0.00034 -0.00212 1.90097 A12 1.93286 0.00054 0.00086 0.00204 0.00294 1.93580 A13 1.89189 0.00030 -0.00170 -0.00057 -0.00226 1.88963 A14 1.88056 -0.00087 -0.00122 0.00250 0.00129 1.88185 A15 1.95299 0.00004 0.00281 -0.00184 0.00096 1.95395 A16 1.89368 0.00100 0.00375 -0.00149 0.00237 1.89606 A17 1.88150 0.00012 0.00037 -0.00050 -0.00023 1.88128 A18 1.87510 -0.00358 -0.01112 0.00184 -0.00924 1.86586 A19 1.90504 -0.00038 0.00175 -0.00087 0.00094 1.90598 A20 1.98762 0.00131 0.00277 -0.00125 0.00180 1.98942 A21 1.91777 0.00144 0.00184 0.00228 0.00408 1.92185 A22 2.09134 -0.00039 0.00117 -0.00093 0.00024 2.09158 A23 2.09644 0.00007 -0.00259 0.00052 -0.00207 2.09436 A24 2.08864 0.00031 0.00052 0.00064 0.00117 2.08981 A25 2.08494 0.00026 -0.00105 -0.00018 -0.00120 2.08374 A26 2.13620 -0.00015 -0.00131 0.00132 0.00001 2.13621 A27 1.90025 -0.00015 0.00245 -0.00017 0.00229 1.90253 A28 1.89955 -0.00125 -0.00512 0.00378 -0.00134 1.89821 A29 2.11231 0.00145 0.00214 0.00123 0.00337 2.11568 A30 2.07562 -0.00074 -0.00224 0.00011 -0.00213 2.07349 A31 2.09358 -0.00071 0.00002 -0.00125 -0.00122 2.09235 A32 2.15345 0.00126 -0.00107 0.00158 0.00051 2.15396 A33 1.84338 -0.00012 -0.00186 -0.00023 -0.00208 1.84129 A34 1.91569 -0.00015 0.00110 -0.00068 0.00042 1.91611 A35 1.94749 0.00013 -0.00064 0.00060 -0.00005 1.94744 A36 1.91072 -0.00008 0.00001 -0.00030 -0.00028 1.91043 A37 1.92249 0.00004 0.00046 0.00019 0.00066 1.92315 A38 1.92243 0.00017 0.00084 0.00037 0.00121 1.92363 A39 1.91901 -0.00010 -0.00192 -0.00002 -0.00193 1.91708 A40 1.89178 -0.00011 -0.00001 -0.00015 -0.00017 1.89161 A41 1.94796 0.00026 0.00016 -0.00059 -0.00042 1.94753 A42 1.93475 0.00007 0.00142 -0.00002 0.00141 1.93616 A43 1.91292 -0.00025 0.00068 -0.00045 0.00025 1.91317 A44 1.85673 0.00014 -0.00028 0.00126 0.00099 1.85771 A45 1.89643 0.00021 0.00073 -0.00022 0.00051 1.89694 A46 1.95871 -0.00012 -0.00017 -0.00012 -0.00029 1.95842 A47 1.93976 -0.00051 -0.00094 0.00056 -0.00038 1.93938 A48 1.90212 -0.00024 -0.00203 -0.00054 -0.00257 1.89954 A49 1.83947 0.00007 0.00094 -0.00057 0.00037 1.83984 A50 1.92297 0.00060 0.00149 0.00082 0.00232 1.92529 A51 1.92710 0.00001 0.00210 -0.00078 0.00130 1.92841 A52 1.87192 0.00006 -0.00123 0.00060 -0.00062 1.87131 A53 1.94974 -0.00015 -0.00106 0.00073 -0.00033 1.94942 A54 1.88683 -0.00005 -0.00053 0.00003 -0.00050 1.88633 A55 1.87678 0.00019 0.00063 -0.00046 0.00017 1.87696 A56 1.95098 -0.00006 0.00015 -0.00016 -0.00001 1.95097 A57 1.94699 0.00017 0.00026 0.00037 0.00060 1.94759 A58 1.84706 -0.00006 -0.00049 0.00016 -0.00032 1.84673 A59 1.97297 0.00006 0.00076 -0.00092 -0.00015 1.97281 A60 1.87499 0.00009 0.00079 -0.00036 0.00045 1.87544 A61 1.87023 -0.00032 -0.00102 0.00072 -0.00028 1.86995 A62 1.95038 0.00008 -0.00026 0.00003 -0.00024 1.95014 A63 1.80442 0.00052 0.00084 -0.00114 -0.00030 1.80412 A64 1.97537 -0.00079 -0.00270 0.00160 -0.00110 1.97427 A65 1.93990 0.00019 -0.00031 -0.00028 -0.00059 1.93931 A66 1.86879 0.00009 -0.00039 -0.00048 -0.00088 1.86791 A67 1.94810 -0.00021 0.00040 0.00015 0.00056 1.94866 A68 1.92344 0.00020 0.00204 0.00008 0.00214 1.92558 A69 2.03272 0.00023 0.00128 0.00009 0.00136 2.03408 A70 2.12374 -0.00009 -0.00105 -0.00083 -0.00188 2.12186 A71 1.89232 0.00009 0.00042 0.00039 0.00080 1.89312 A72 1.89340 0.00000 0.00030 -0.00020 0.00009 1.89350 A73 1.93564 -0.00058 -0.00221 0.00040 -0.00006 1.93559 A74 2.17695 0.00009 -0.00047 0.00032 0.00007 2.17702 A75 1.39645 0.00053 0.00165 0.00049 0.00367 1.40012 A76 2.17047 0.00048 0.00249 -0.00069 -0.00008 2.17038 A77 2.93698 0.00012 -0.00616 0.00029 -0.00298 2.93400 A78 0.78554 -0.00041 -0.00041 -0.00071 -0.00323 0.78231 A79 2.04021 0.00010 0.00069 -0.00020 0.00050 2.04071 A80 1.92048 0.00012 0.00108 0.00004 0.00112 1.92160 A81 1.91557 0.00015 0.00069 0.00024 0.00092 1.91649 A82 1.83377 0.00004 0.00104 -0.00048 0.00056 1.83432 A83 1.91759 -0.00014 -0.00098 -0.00012 -0.00111 1.91649 A84 1.93588 -0.00006 -0.00049 0.00022 -0.00028 1.93561 A85 1.93906 -0.00010 -0.00121 0.00010 -0.00110 1.93795 A86 1.88392 0.00007 0.00168 -0.00015 0.00153 1.88545 A87 1.89108 -0.00031 -0.00265 0.00036 -0.00229 1.88879 A88 1.95618 0.00040 0.00054 -0.00220 -0.00166 1.95453 A89 1.91751 0.00020 -0.00150 0.00128 -0.00022 1.91729 A90 1.85710 -0.00014 0.00023 0.00007 0.00030 1.85740 A91 1.95657 -0.00021 0.00174 0.00067 0.00241 1.95897 A92 1.92855 0.00037 0.00223 0.00098 0.00321 1.93176 A93 1.96603 -0.00019 0.00018 -0.00103 -0.00086 1.96518 A94 1.85581 -0.00007 -0.00281 0.00194 -0.00087 1.85494 A95 1.81634 0.00002 0.00187 0.00064 0.00251 1.81885 A96 1.94687 -0.00028 -0.00330 -0.00027 -0.00357 1.94330 A97 1.95244 0.00015 0.00191 -0.00234 -0.00043 1.95202 A98 1.93608 -0.00019 -0.00172 -0.00104 -0.00276 1.93332 A99 1.88758 0.00008 -0.00072 0.00051 -0.00021 1.88737 A100 1.95278 -0.00010 -0.00001 -0.00103 -0.00104 1.95174 A101 1.89856 -0.00015 -0.00065 0.00011 -0.00054 1.89802 A102 1.85418 0.00028 0.00201 -0.00135 0.00065 1.85483 A103 1.93439 0.00009 0.00108 0.00282 0.00390 1.93829 A104 1.94895 0.00036 0.00123 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D156 1.29717 0.00006 -0.01876 0.01763 -0.00113 1.29604 D157 0.94564 0.00001 -0.00078 0.00499 0.00421 0.94985 D158 3.04824 0.00004 0.00110 0.00426 0.00535 3.05360 D159 -1.21941 0.00013 0.00038 0.00503 0.00541 -1.21400 D160 3.01973 -0.00011 -0.00308 0.00506 0.00197 3.02170 D161 -1.16086 -0.00008 -0.00120 0.00433 0.00312 -1.15774 D162 0.85468 0.00001 -0.00192 0.00510 0.00318 0.85785 D163 -1.18027 0.00007 -0.00104 0.00770 0.00666 -1.17362 D164 0.92233 0.00010 0.00084 0.00697 0.00780 0.93013 D165 2.93786 0.00019 0.00012 0.00774 0.00786 2.94572 D166 0.80445 0.00021 0.02019 0.00448 0.02467 0.82912 D167 2.91968 0.00009 0.01939 0.00172 0.02111 2.94078 D168 -1.30391 0.00012 0.02036 0.00257 0.02293 -1.28098 D169 -2.32604 -0.00009 0.00217 -0.00627 -0.00410 -2.33014 D170 -0.28531 0.00012 0.00187 -0.00569 -0.00382 -0.28913 D171 1.83347 0.00007 0.00232 -0.00565 -0.00333 1.83014 D172 1.87599 -0.00020 -0.00163 -0.00617 -0.00781 1.86818 D173 -2.36646 0.00001 -0.00194 -0.00559 -0.00752 -2.37399 D174 -0.24769 -0.00003 -0.00148 -0.00555 -0.00703 -0.25472 D175 -0.17521 0.00001 0.00119 -0.00650 -0.00531 -0.18052 D176 1.86552 0.00023 0.00089 -0.00591 -0.00503 1.86050 D177 -2.29888 0.00018 0.00134 -0.00588 -0.00454 -2.30342 D178 1.64015 0.00009 -0.00166 0.00008 -0.00158 1.63857 D179 -0.52833 -0.00019 -0.00187 0.00064 -0.00123 -0.52955 D180 -2.61412 0.00013 0.00027 0.00092 0.00118 -2.61294 D181 0.10675 0.00028 -0.00261 -0.00115 -0.00376 0.10299 D182 -2.96696 0.00051 0.00089 -0.00050 0.00039 -2.96656 D183 -1.48988 0.00038 0.03105 0.01653 0.04758 -1.44229 D184 0.65202 0.00006 0.02953 0.01630 0.04583 0.69784 D185 2.72839 0.00003 0.02808 0.01536 0.04344 2.77183 Item Value Threshold Converged? Maximum Force 0.003583 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.116819 0.001800 NO RMS Displacement 0.016855 0.001200 NO Predicted change in Energy=-1.988866D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:02:08 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 -4.038115 0.323213 1.681682 2 6 0 -3.102137 -0.932452 -0.158049 3 6 0 -4.102782 -0.144819 -1.012496 4 6 0 -5.457034 -0.113170 -0.289312 5 6 0 -5.246139 0.419862 1.105555 6 1 0 -4.236827 -0.662578 -1.971963 7 1 0 -6.115574 0.569327 -0.840702 8 1 0 -6.033823 0.985924 1.589711 9 1 0 -3.383434 -1.981925 -0.054228 10 8 0 -2.975206 -0.341316 1.141317 11 8 0 -1.782106 -0.785762 -0.636017 12 8 0 -3.672938 1.196590 -1.188827 13 1 0 -2.908227 1.207913 -1.791281 14 8 0 -5.981580 -1.442961 -0.330353 15 1 0 -6.605737 -1.554684 0.403004 16 6 0 -3.561253 1.155683 2.843823 17 8 0 -4.301671 1.296382 3.942118 18 8 0 -2.507546 1.758400 2.740827 19 6 0 -5.402115 0.426442 4.274483 20 1 0 -5.387486 0.340357 5.361370 21 1 0 -6.343389 0.883114 3.958014 22 1 0 -5.287928 -0.558210 3.816977 23 6 0 -0.075867 -0.811381 -2.223467 24 6 0 1.006873 -1.208754 -0.088413 25 6 0 0.842944 -2.674504 -0.517378 26 6 0 -0.599463 -2.931417 -1.036536 27 6 0 -1.229010 -1.646900 -1.628625 28 1 0 0.527332 -1.433202 -2.890059 29 1 0 0.999495 -3.295798 0.378399 30 1 0 -0.498029 -3.656578 -1.855805 31 1 0 -1.976282 -1.904439 -2.389119 32 1 0 0.325837 -1.009068 0.747738 33 8 0 0.713725 -0.302194 -1.146707 34 8 0 2.307689 -0.967840 0.419496 35 8 0 1.736734 -3.017668 -1.556080 36 1 0 2.654648 -2.974739 -1.204305 37 8 0 -1.476547 -3.399302 -0.027504 38 1 0 -1.237785 -4.314580 0.187458 39 6 0 -0.598258 0.402879 -2.988163 40 8 0 -0.506871 0.212594 -4.297911 41 8 0 -1.060626 1.407616 -2.467722 42 6 0 -1.011091 1.270867 -5.152088 43 1 0 -2.076106 1.427075 -4.967214 44 1 0 -0.462784 2.194784 -4.959145 45 1 0 -0.840696 0.920388 -6.168312 46 6 0 3.885536 0.796012 0.733425 47 6 0 5.991176 -0.298478 0.863251 48 6 0 5.765166 -0.546547 -0.646855 49 6 0 4.354879 -1.092667 -0.903319 50 6 0 3.249353 -0.159368 -0.288413 51 1 0 4.439268 1.566859 0.179464 52 1 0 6.498780 -1.290848 -0.984643 53 1 0 4.215657 -1.164095 -1.984810 54 1 0 2.753403 0.410739 -1.069571 55 1 0 6.332756 -1.212824 1.358288 56 8 0 4.786752 0.042532 1.549357 57 8 0 6.953732 0.724062 0.955369 58 1 0 7.331368 0.727762 1.849217 59 8 0 5.870670 0.651331 -1.399787 60 1 0 6.681976 1.098152 -1.102907 61 8 0 4.250635 -2.424979 -0.395221 62 1 0 3.890724 -2.350397 0.506632 63 6 0 2.829465 1.533836 1.564168 64 8 0 3.130432 2.092895 2.732317 65 8 0 1.701062 1.685940 1.124411 66 6 0 4.457494 2.187266 3.294574 67 1 0 4.718110 1.255796 3.797320 68 1 0 5.199797 2.423353 2.530281 69 1 0 4.390661 3.002769 4.015409 70 19 0 -0.872585 1.684254 0.496802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1325464 0.0563276 0.0480520 Leave Link 202 at Thu Oct 23 02:02:08 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 5878.8277166071 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 23 02:02:08 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= 9.80D-04 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= 649 650 650 650 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:02:10 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 Thu Oct 23 02:02:10 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_input0081-185347/Gau-62841.chk" B after Tr= 0.001148 0.004344 -0.005435 Rot= 1.000000 0.000558 0.000025 -0.000016 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= -2771.83083706744 Leave Link 401 at Thu Oct 23 02:02:22 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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00307081488 DIIS: error= 9.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00307081488 IErMin= 1 ErrMin= 9.50D-04 ErrMax= 9.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-04 BMatP= 8.55D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.908 Goal= None Shift= 0.000 RMSDP=7.27D-05 MaxDP=5.29D-03 OVMax= 6.62D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.27D-05 CP: 1.00D+00 E= -2772.00470080579 Delta-E= -0.001629990908 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00470080579 IErMin= 2 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-05 BMatP= 8.55D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: -0.638D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.637D-01 0.106D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=8.19D-04 DE=-1.63D-03 OVMax= 8.67D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 1.00D+00 1.07D+00 E= -2772.00470751388 Delta-E= -0.000006708093 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00470751388 IErMin= 3 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 1.61D-05 IDIUse=3 WtCom= 4.77D-01 WtEn= 5.23D-01 Coeff-Com: -0.489D-01 0.619D+00 0.430D+00 Coeff-En: 0.000D+00 0.358D+00 0.642D+00 Coeff: -0.233D-01 0.482D+00 0.541D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.26D-06 MaxDP=8.13D-04 DE=-6.71D-06 OVMax= 1.07D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.03D-06 CP: 1.00D+00 1.09D+00 3.87D-01 E= -2772.00471928017 Delta-E= -0.000011766289 Rises=F Damp=F DIIS: error= 5.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00471928017 IErMin= 4 ErrMin= 5.32D-05 ErrMax= 5.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-06 BMatP= 1.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01 0.190D+00 0.361D+00 0.467D+00 Coeff: -0.175D-01 0.190D+00 0.361D+00 0.467D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=3.74D-04 DE=-1.18D-05 OVMax= 5.94D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.49D-06 CP: 1.00D+00 1.09D+00 5.65D-01 5.57D-01 E= -2772.00472438747 Delta-E= -0.000005107293 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00472438747 IErMin= 5 ErrMin= 1.55D-05 ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-07 BMatP= 7.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-02 0.638D-01 0.194D+00 0.305D+00 0.444D+00 Coeff: -0.661D-02 0.638D-01 0.194D+00 0.305D+00 0.444D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.24D-07 MaxDP=8.97D-05 DE=-5.11D-06 OVMax= 1.84D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.11D-07 CP: 1.00D+00 1.09D+00 5.73D-01 6.05D-01 6.04D-01 E= -2772.00472461845 Delta-E= -0.000000230984 Rises=F Damp=F DIIS: error= 3.46D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00472461845 IErMin= 6 ErrMin= 3.46D-06 ErrMax= 3.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-08 BMatP= 3.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-03-0.114D-02 0.411D-01 0.840D-01 0.249D+00 0.628D+00 Coeff: -0.385D-03-0.114D-02 0.411D-01 0.840D-01 0.249D+00 0.628D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.48D-07 MaxDP=2.18D-05 DE=-2.31D-07 OVMax= 4.12D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 1.00D+00 1.09D+00 5.79D-01 6.17D-01 6.53D-01 CP: 6.62D-01 E= -2772.00472463523 Delta-E= -0.000000016782 Rises=F Damp=F DIIS: error= 7.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00472463523 IErMin= 7 ErrMin= 7.92D-07 ErrMax= 7.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 2.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-03-0.632D-02 0.578D-02 0.198D-01 0.973D-01 0.331D+00 Coeff-Com: 0.552D+00 Coeff: 0.352D-03-0.632D-02 0.578D-02 0.198D-01 0.973D-01 0.331D+00 Coeff: 0.552D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.67D-08 MaxDP=5.44D-06 DE=-1.68D-08 OVMax= 7.34D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.25D-08 CP: 1.00D+00 1.09D+00 5.79D-01 6.18D-01 6.61D-01 CP: 7.08D-01 6.31D-01 E= -2772.00472463690 Delta-E= -0.000000001672 Rises=F Damp=F DIIS: error= 3.32D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00472463690 IErMin= 8 ErrMin= 3.32D-07 ErrMax= 3.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 2.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-03-0.353D-02-0.808D-03 0.288D-02 0.308D-01 0.124D+00 Coeff-Com: 0.315D+00 0.531D+00 Coeff: 0.236D-03-0.353D-02-0.808D-03 0.288D-02 0.308D-01 0.124D+00 Coeff: 0.315D+00 0.531D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.75D-08 MaxDP=2.62D-06 DE=-1.67D-09 OVMax= 3.57D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.09D+00 5.79D-01 6.18D-01 6.64D-01 CP: 7.16D-01 6.83D-01 6.57D-01 E= -2772.00472463707 Delta-E= -0.000000000164 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00472463707 IErMin= 9 ErrMin= 1.70D-07 ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-11 BMatP= 2.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.957D-04-0.130D-02-0.118D-02-0.747D-03 0.624D-02 0.321D-01 Coeff-Com: 0.120D+00 0.322D+00 0.523D+00 Coeff: 0.957D-04-0.130D-02-0.118D-02-0.747D-03 0.624D-02 0.321D-01 Coeff: 0.120D+00 0.322D+00 0.523D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.90D-09 MaxDP=1.33D-06 DE=-1.64D-10 OVMax= 1.80D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.65D-09 CP: 1.00D+00 1.09D+00 5.79D-01 6.18D-01 6.64D-01 CP: 7.17D-01 6.99D-01 6.92D-01 7.00D-01 E= -2772.00472463720 Delta-E= -0.000000000135 Rises=F Damp=F DIIS: error= 6.84D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00472463720 IErMin=10 ErrMin= 6.84D-08 ErrMax= 6.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-12 BMatP= 3.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-04-0.138D-03-0.538D-03-0.924D-03-0.160D-02-0.244D-02 Coeff-Com: 0.162D-01 0.101D+00 0.324D+00 0.564D+00 Coeff: 0.152D-04-0.138D-03-0.538D-03-0.924D-03-0.160D-02-0.244D-02 Coeff: 0.162D-01 0.101D+00 0.324D+00 0.564D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.97D-09 MaxDP=4.52D-07 DE=-1.35D-10 OVMax= 5.88D-07 SCF Done: E(RB3LYP) = -2772.00472464 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0072 KE= 2.752182965370D+03 PE=-1.823976083408D+04 EE= 6.836745427464D+03 Leave Link 502 at Thu Oct 23 02:05:16 2014, MaxMem= 1048576000 cpu: 1386.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:05:17 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 02:05:17 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 02:06:06 2014, MaxMem= 1048576000 cpu: 396.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-1.38020748D-01-3.59004258D-01 4.19575765D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000591788 -0.000479323 -0.000170641 2 6 -0.000745754 -0.000264663 -0.000140737 3 6 -0.000109124 -0.000931194 0.000037567 4 6 -0.001965508 0.001504400 0.000773009 5 6 0.000507994 -0.000644656 0.000023300 6 1 0.000100856 -0.000343437 -0.000239029 7 1 -0.000089466 0.001255659 0.000004926 8 1 0.000094484 0.000376889 -0.000062567 9 1 -0.000037082 0.000195737 -0.000046170 10 8 -0.000518203 0.000208597 0.000561986 11 8 0.000319044 0.000133966 -0.000039333 12 8 -0.001435428 -0.000630883 0.000809498 13 1 0.000140031 -0.000146779 -0.000387456 14 8 0.003687632 -0.001077916 -0.000589038 15 1 -0.000622954 0.000816922 -0.000512670 16 6 0.000001364 0.000029205 -0.000028164 17 8 -0.000093714 -0.000019899 -0.000016029 18 8 0.000171152 -0.000006250 -0.000110276 19 6 0.000062324 -0.000040490 0.000053141 20 1 -0.000007231 -0.000005270 -0.000005313 21 1 0.000004941 0.000065883 0.000079235 22 1 0.000017405 0.000014175 -0.000010659 23 6 -0.000198368 0.000048651 -0.000013165 24 6 0.000095725 -0.000088909 0.000339478 25 6 0.000109607 -0.000018462 -0.000114528 26 6 -0.000216126 0.000030056 0.000097711 27 6 0.000047962 -0.000453010 0.000233922 28 1 0.000032548 0.000000068 0.000006186 29 1 -0.000005926 0.000048752 0.000000545 30 1 -0.000005462 0.000043586 -0.000049112 31 1 0.000015481 -0.000021591 0.000019868 32 1 -0.000004842 -0.000031204 -0.000060211 33 8 0.000034298 0.000145698 -0.000293558 34 8 -0.000074415 -0.000064959 -0.000085008 35 8 0.000013355 0.000045707 0.000004987 36 1 0.000016325 0.000040569 0.000047019 37 8 -0.000018944 0.000222668 -0.000102110 38 1 -0.000022701 -0.000003789 -0.000006851 39 6 0.002024198 0.000357369 -0.000265229 40 8 -0.001042381 -0.000349238 -0.000028199 41 8 -0.000379551 0.000033860 0.000412581 42 6 0.000096533 -0.000133133 0.000110750 43 1 0.000000211 0.000006998 -0.000025695 44 1 -0.000020141 0.000023546 0.000009123 45 1 0.000006082 0.000023040 -0.000012137 46 6 0.000227685 0.000146096 0.000069988 47 6 0.000062115 -0.000149951 0.000380958 48 6 -0.000482656 0.000024245 -0.000244172 49 6 0.000301675 0.000166230 0.000068763 50 6 -0.000179361 0.000016519 -0.000048540 51 1 0.000058160 -0.000001893 0.000029118 52 1 -0.000012696 -0.000013793 -0.000047538 53 1 0.000001984 -0.000011480 0.000028435 54 1 0.000002912 0.000002029 0.000015454 55 1 0.000025360 0.000162634 0.000039321 56 8 -0.000463515 -0.000117488 0.000074684 57 8 0.000282389 0.000065192 0.000213721 58 1 -0.000176736 -0.000053510 -0.000514126 59 8 0.000252954 -0.000088486 -0.000106515 60 1 0.000198424 0.000318700 0.000034656 61 8 -0.000043550 -0.000225337 0.000056237 62 1 -0.000042978 -0.000028436 -0.000011053 63 6 -0.000168934 -0.000011654 -0.000034575 64 8 -0.000142872 -0.000261230 0.000128723 65 8 0.000044472 0.000220419 -0.000066147 66 6 0.000044766 0.000098989 0.000002491 67 1 0.000058236 -0.000013576 -0.000077862 68 1 0.000062526 -0.000097062 -0.000094951 69 1 -0.000006543 0.000014981 -0.000061026 70 19 -0.000481838 -0.000079083 -0.000046992 ------------------------------------------------------------------- Cartesian Forces: Max 0.003687632 RMS 0.000440791 Leave Link 716 at Thu Oct 23 02:06:06 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002533407 RMS 0.000309482 Search for a local minimum. Step number 60 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30948D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 57 59 60 DE= -2.06D-04 DEPred=-1.99D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 4.7299D+00 4.0942D-01 Trust test= 1.04D+00 RLast= 1.36D-01 DXMaxT set to 2.81D+00 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 1 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 0 1 1 1 0 0 -1 1 ITU= 0 1 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00140 0.00214 0.00327 0.00384 0.00478 Eigenvalues --- 0.00540 0.00667 0.00740 0.00851 0.00887 Eigenvalues --- 0.00931 0.01006 0.01058 0.01233 0.01378 Eigenvalues --- 0.01471 0.01529 0.01550 0.01578 0.01646 Eigenvalues --- 0.01676 0.01788 0.01878 0.01961 0.02223 Eigenvalues --- 0.02430 0.02473 0.02600 0.02768 0.02832 Eigenvalues --- 0.03248 0.03406 0.03621 0.04060 0.04202 Eigenvalues --- 0.04284 0.04543 0.04564 0.04663 0.04772 Eigenvalues --- 0.04801 0.04912 0.05021 0.05075 0.05259 Eigenvalues --- 0.05313 0.05565 0.05650 0.05779 0.05934 Eigenvalues --- 0.06090 0.06107 0.06280 0.06365 0.06440 Eigenvalues --- 0.06530 0.06669 0.06827 0.07021 0.07105 Eigenvalues --- 0.07201 0.07238 0.07436 0.07493 0.07649 Eigenvalues --- 0.07693 0.08169 0.08726 0.08803 0.09185 Eigenvalues --- 0.09682 0.09806 0.10143 0.10225 0.10371 Eigenvalues --- 0.10475 0.10628 0.10722 0.10820 0.10940 Eigenvalues --- 0.11303 0.12300 0.12713 0.13076 0.14581 Eigenvalues --- 0.14997 0.15251 0.15551 0.15747 0.15801 Eigenvalues --- 0.15903 0.15946 0.15999 0.16012 0.16016 Eigenvalues --- 0.16037 0.16054 0.16106 0.16218 0.16313 Eigenvalues --- 0.16474 0.16933 0.17062 0.17292 0.17670 Eigenvalues --- 0.18016 0.18045 0.18134 0.18623 0.19938 Eigenvalues --- 0.20424 0.20551 0.21345 0.21914 0.22384 Eigenvalues --- 0.22808 0.23005 0.23960 0.24217 0.24371 Eigenvalues --- 0.24759 0.24968 0.25121 0.25529 0.25821 Eigenvalues --- 0.26084 0.26543 0.26778 0.26876 0.27359 Eigenvalues --- 0.27759 0.27971 0.29012 0.29212 0.29785 Eigenvalues --- 0.30506 0.30741 0.30765 0.31207 0.31288 Eigenvalues --- 0.31482 0.31565 0.31659 0.31751 0.31779 Eigenvalues --- 0.31894 0.31921 0.32090 0.32167 0.32230 Eigenvalues --- 0.32420 0.33463 0.33946 0.33991 0.34010 Eigenvalues --- 0.34062 0.34215 0.34243 0.34291 0.34318 Eigenvalues --- 0.34397 0.34405 0.34879 0.35642 0.38053 Eigenvalues --- 0.39104 0.40318 0.40747 0.41157 0.41986 Eigenvalues --- 0.42449 0.42666 0.42980 0.43181 0.43764 Eigenvalues --- 0.44153 0.44566 0.44647 0.45007 0.45348 Eigenvalues --- 0.45572 0.46140 0.47486 0.48108 0.49844 Eigenvalues --- 0.52025 0.53237 0.55183 0.56313 0.56771 Eigenvalues --- 0.57448 0.57625 0.57929 0.58086 0.58829 Eigenvalues --- 0.59630 0.66908 0.74946 0.94107 0.95342 Eigenvalues --- 0.98503 1.03917 2.37523 2.52012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-1.07177774D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.84D-04 SmlDif= 1.00D-05 RMS Error= 0.1545004411D-02 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.43671 -0.45614 0.38096 -1.03862 0.67709 Iteration 1 RMS(Cart)= 0.02402947 RMS(Int)= 0.00796006 Iteration 2 RMS(Cart)= 0.00799364 RMS(Int)= 0.00037104 Iteration 3 RMS(Cart)= 0.00036926 RMS(Int)= 0.00007932 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00007932 ITry= 1 IFail=0 DXMaxC= 3.15D-01 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53575 0.00012 -0.00114 0.00011 -0.00103 2.53471 R2 2.57957 -0.00083 -0.00002 0.00006 0.00006 2.57963 R3 2.84777 0.00004 -0.00129 0.00015 -0.00115 2.84662 R4 2.89797 -0.00031 0.00086 -0.00051 0.00035 2.89832 R5 2.06257 -0.00018 -0.00086 -0.00005 -0.00091 2.06167 R6 2.70825 0.00013 -0.00089 -0.00047 -0.00134 2.70691 R7 2.66743 0.00024 0.00187 0.00037 0.00223 2.66966 R8 2.90182 -0.00142 -0.00297 0.00032 -0.00267 2.89915 R9 2.07579 0.00036 0.00043 0.00012 0.00055 2.07634 R10 2.68264 -0.00118 -0.00149 -0.00036 -0.00185 2.68079 R11 2.84983 0.00008 0.00249 0.00029 0.00276 2.85259 R12 2.07311 0.00084 0.00172 -0.00022 0.00150 2.07461 R13 2.70249 -0.00086 -0.00140 -0.00021 -0.00161 2.70088 R14 2.04866 0.00010 0.00025 -0.00006 0.00019 2.04885 R15 2.69427 -0.00003 0.00014 -0.00024 -0.00010 2.69417 R16 1.83980 0.00035 -0.00081 0.00057 -0.00024 1.83956 R17 1.83203 -0.00008 0.00102 -0.00054 0.00048 1.83251 R18 2.51715 0.00009 0.00085 -0.00020 0.00065 2.51779 R19 2.30219 0.00016 0.00015 0.00001 0.00016 2.30235 R20 2.72425 -0.00006 0.00054 -0.00058 -0.00004 2.72421 R21 2.06054 -0.00001 0.00009 0.00006 0.00015 2.06069 R22 2.06551 0.00000 -0.00012 0.00019 0.00007 2.06558 R23 2.06308 -0.00001 0.00006 -0.00014 -0.00009 2.06300 R24 2.91635 0.00007 0.00083 0.00003 0.00087 2.91722 R25 2.06565 0.00001 0.00012 -0.00004 0.00008 2.06572 R26 2.70048 -0.00023 -0.00104 -0.00013 -0.00117 2.69932 R27 2.88583 -0.00025 -0.00107 -0.00065 -0.00171 2.88412 R28 2.90263 0.00001 -0.00017 -0.00045 -0.00063 2.90200 R29 2.07253 -0.00005 -0.00011 0.00001 -0.00011 2.07243 R30 2.69097 0.00002 -0.00007 -0.00035 -0.00041 2.69055 R31 2.67791 -0.00022 -0.00008 0.00015 0.00007 2.67797 R32 2.93733 0.00015 0.00007 0.00000 0.00006 2.93740 R33 2.08121 -0.00003 -0.00023 0.00000 -0.00023 2.08098 R34 2.66948 -0.00004 0.00029 -0.00007 0.00023 2.66971 R35 2.92565 -0.00039 -0.00011 -0.00016 -0.00028 2.92537 R36 2.07642 0.00001 -0.00010 0.00000 -0.00011 2.07631 R37 2.67671 -0.00012 0.00010 -0.00021 -0.00011 2.67659 R38 2.07276 -0.00002 0.00009 0.00002 0.00011 2.07287 R39 2.70006 0.00006 -0.00051 0.00027 -0.00024 2.69981 R40 1.85939 0.00003 0.00011 0.00011 0.00022 1.85961 R41 1.83308 0.00000 0.00001 0.00004 0.00005 1.83313 R42 2.50700 -0.00005 -0.00069 0.00035 -0.00034 2.50667 R43 2.30991 0.00035 0.00041 0.00001 0.00041 2.31032 R44 7.03581 -0.00004 -0.03234 0.01210 -0.02024 7.01557 R45 2.74095 -0.00014 -0.00005 0.00003 -0.00002 2.74093 R46 2.06390 -0.00001 -0.00005 0.00001 -0.00004 2.06386 R47 2.06274 0.00001 0.00003 -0.00004 -0.00002 2.06272 R48 2.05675 0.00001 -0.00001 0.00000 -0.00001 2.05674 R49 2.90406 0.00001 -0.00058 0.00020 -0.00037 2.90368 R50 2.07672 0.00001 -0.00004 -0.00015 -0.00018 2.07654 R51 2.70281 -0.00012 0.00088 -0.00080 0.00008 2.70290 R52 2.89678 -0.00006 0.00023 -0.00008 0.00016 2.89693 R53 2.92330 0.00014 -0.00045 0.00067 0.00022 2.92352 R54 2.06817 -0.00011 0.00031 -0.00038 -0.00008 2.06809 R55 2.69752 0.00020 -0.00043 0.00070 0.00027 2.69779 R56 2.65948 0.00006 -0.00030 0.00018 -0.00012 2.65936 R57 2.89870 -0.00009 0.00064 -0.00063 0.00000 2.89870 R58 2.07550 0.00002 -0.00054 0.00047 -0.00007 2.07542 R59 2.68111 0.00026 0.00045 0.00010 0.00054 2.68166 R60 2.97075 0.00009 0.00034 0.00013 0.00047 2.97122 R61 2.06500 -0.00003 -0.00010 0.00003 -0.00007 2.06493 R62 2.70177 0.00026 -0.00038 0.00043 0.00005 2.70182 R63 2.05381 -0.00001 0.00003 -0.00014 -0.00011 2.05370 R64 1.83370 -0.00054 0.00082 -0.00089 -0.00006 1.83364 R65 1.83800 0.00032 -0.00072 0.00099 0.00027 1.83827 R66 1.84036 0.00001 -0.00011 0.00012 0.00001 1.84037 R67 2.51248 -0.00019 0.00046 0.00009 0.00055 2.51304 R68 2.30656 0.00001 -0.00001 -0.00010 -0.00011 2.30645 R69 2.72942 0.00006 -0.00015 -0.00004 -0.00020 2.72922 R70 2.05998 -0.00001 -0.00012 -0.00002 -0.00014 2.05984 R71 2.06222 0.00009 -0.00008 0.00028 0.00019 2.06242 R72 2.06068 -0.00003 0.00007 -0.00008 -0.00001 2.06067 A1 2.17256 -0.00012 -0.00086 0.00022 -0.00058 2.17198 A2 2.18486 0.00048 0.00020 -0.00053 -0.00035 2.18450 A3 1.90477 -0.00035 0.00027 0.00027 0.00052 1.90529 A4 1.95916 0.00009 0.00067 -0.00037 0.00029 1.95946 A5 1.92955 -0.00012 0.00009 0.00129 0.00145 1.93100 A6 1.94783 0.00029 -0.00131 -0.00153 -0.00285 1.94498 A7 1.91048 0.00006 0.00124 0.00010 0.00132 1.91180 A8 1.95320 0.00002 0.00165 -0.00025 0.00141 1.95461 A9 1.75312 -0.00040 -0.00264 0.00096 -0.00171 1.75141 A10 1.90037 0.00006 -0.00085 0.00025 -0.00059 1.89979 A11 1.90097 -0.00003 0.00020 -0.00047 -0.00027 1.90070 A12 1.93580 0.00046 0.00179 0.00048 0.00228 1.93808 A13 1.88963 0.00029 0.00068 0.00005 0.00073 1.89035 A14 1.88185 -0.00089 -0.00338 -0.00034 -0.00372 1.87813 A15 1.95395 0.00010 0.00142 0.00004 0.00146 1.95541 A16 1.89606 0.00053 0.00055 0.00013 0.00073 1.89679 A17 1.88128 0.00017 0.00242 0.00049 0.00285 1.88413 A18 1.86586 -0.00253 -0.01919 -0.00001 -0.01921 1.84665 A19 1.90598 -0.00029 -0.00027 0.00090 0.00066 1.90664 A20 1.98942 0.00102 -0.00012 -0.00014 -0.00015 1.98927 A21 1.92185 0.00103 0.01597 -0.00134 0.01462 1.93646 A22 2.09158 -0.00035 0.00139 -0.00055 0.00085 2.09244 A23 2.09436 0.00018 -0.00138 -0.00045 -0.00184 2.09252 A24 2.08981 0.00016 -0.00026 0.00092 0.00065 2.09045 A25 2.08374 0.00026 -0.00093 0.00022 -0.00060 2.08314 A26 2.13621 0.00100 -0.00261 0.00013 -0.00248 2.13373 A27 1.90253 -0.00031 0.00262 -0.00207 0.00056 1.90309 A28 1.89821 -0.00095 -0.00078 -0.00083 -0.00161 1.89660 A29 2.11568 0.00040 -0.00178 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0.00002 0.00162 0.00212 0.00374 1.87193 D173 -2.37399 -0.00001 0.00226 0.00136 0.00362 -2.37037 D174 -0.25472 -0.00002 0.00185 0.00162 0.00347 -0.25125 D175 -0.18052 0.00008 0.00208 0.00234 0.00441 -0.17610 D176 1.86050 0.00005 0.00272 0.00157 0.00429 1.86479 D177 -2.30342 0.00004 0.00231 0.00183 0.00414 -2.29928 D178 1.63857 0.00007 -0.00226 0.00195 -0.00031 1.63826 D179 -0.52955 -0.00002 -0.00257 0.00175 -0.00081 -0.53036 D180 -2.61294 0.00003 -0.00255 0.00205 -0.00051 -2.61344 D181 0.10299 0.00007 -0.01159 0.00972 -0.00188 0.10111 D182 -2.96656 0.00016 -0.00894 0.00784 -0.00109 -2.96766 D183 -1.44229 0.00004 0.00577 -0.00419 0.00158 -1.44071 D184 0.69784 -0.00011 0.00628 -0.00492 0.00135 0.69919 D185 2.77183 -0.00008 0.00621 -0.00493 0.00129 2.77311 Item Value Threshold Converged? Maximum Force 0.002533 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.314718 0.001800 NO RMS Displacement 0.028979 0.001200 NO Predicted change in Energy=-4.273326D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:06:07 2014, MaxMem= 1048576000 cpu: 2.0 (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 -4.043544 0.328555 1.678488 2 6 0 -3.096312 -0.937108 -0.147244 3 6 0 -4.104644 -0.171012 -1.012504 4 6 0 -5.457576 -0.143041 -0.289698 5 6 0 -5.251514 0.407196 1.100783 6 1 0 -4.233141 -0.703373 -1.965048 7 1 0 -6.125763 0.525558 -0.848041 8 1 0 -6.043099 0.973486 1.578492 9 1 0 -3.365903 -1.987798 -0.030525 10 8 0 -2.973003 -0.327951 1.143333 11 8 0 -1.777706 -0.779689 -0.629204 12 8 0 -3.693129 1.172866 -1.205131 13 1 0 -2.913843 1.185850 -1.788364 14 8 0 -5.941090 -1.487748 -0.316441 15 1 0 -6.735835 -1.542868 0.236462 16 6 0 -3.577042 1.176689 2.832694 17 8 0 -4.325436 1.325921 3.924855 18 8 0 -2.526247 1.784566 2.729272 19 6 0 -5.416364 0.447582 4.266290 20 1 0 -5.394221 0.362786 5.353231 21 1 0 -6.362861 0.897401 3.955507 22 1 0 -5.298484 -0.536581 3.808778 23 6 0 -0.069535 -0.801442 -2.214572 24 6 0 1.017034 -1.207855 -0.083394 25 6 0 0.851248 -2.671341 -0.518152 26 6 0 -0.593306 -2.924990 -1.033027 27 6 0 -1.222846 -1.639266 -1.622105 28 1 0 0.531286 -1.419840 -2.886538 29 1 0 1.010603 -3.296591 0.374220 30 1 0 -0.496170 -3.649123 -1.853650 31 1 0 -1.969216 -1.895389 -2.384049 32 1 0 0.338238 -1.010996 0.755172 33 8 0 0.722532 -0.297673 -1.137902 34 8 0 2.319185 -0.968610 0.421979 35 8 0 1.741781 -3.009322 -1.561503 36 1 0 2.660729 -2.968794 -1.211824 37 8 0 -1.467812 -3.392043 -0.021460 38 1 0 -1.232553 -4.309081 0.189946 39 6 0 -0.596721 0.416070 -2.968926 40 8 0 -0.539601 0.221335 -4.279780 41 8 0 -1.042119 1.422750 -2.437056 42 6 0 -1.056203 1.281254 -5.124445 43 1 0 -2.113988 1.449772 -4.911173 44 1 0 -0.492959 2.199950 -4.950596 45 1 0 -0.917299 0.924867 -6.143399 46 6 0 3.898094 0.794090 0.733077 47 6 0 6.000913 -0.306064 0.862997 48 6 0 5.775018 -0.552090 -0.647579 49 6 0 4.363501 -1.094299 -0.905580 50 6 0 3.259639 -0.160547 -0.287741 51 1 0 4.454254 1.562657 0.178574 52 1 0 6.506790 -1.298087 -0.985499 53 1 0 4.224150 -1.162252 -1.987241 54 1 0 2.762528 0.410165 -1.067641 55 1 0 6.338851 -1.221843 1.357793 56 8 0 4.797387 0.038460 1.549221 57 8 0 6.968477 0.711642 0.955235 58 1 0 7.339271 0.718892 1.851886 59 8 0 5.884160 0.646104 -1.400031 60 1 0 6.700360 1.087845 -1.108541 61 8 0 4.256049 -2.428127 -0.402073 62 1 0 3.896685 -2.356354 0.500229 63 6 0 2.844279 1.535793 1.563382 64 8 0 3.148134 2.095078 2.731009 65 8 0 1.716231 1.691805 1.124250 66 6 0 4.475628 2.183810 3.292895 67 1 0 4.732719 1.251371 3.795496 68 1 0 5.218727 2.416680 2.528242 69 1 0 4.412881 2.999635 4.013723 70 19 0 -0.861196 1.687228 0.509109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1329798 0.0561693 0.0479756 Leave Link 202 at Thu Oct 23 02:06:07 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5878.1090345128 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 23 02:06:07 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= 9.80D-04 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= 649 650 650 650 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:06:08 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:06:08 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_input0081-185347/Gau-62841.chk" B after Tr= 0.005748 0.001800 0.003950 Rot= 1.000000 0.000296 -0.000125 -0.000081 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -2771.83123101286 Leave Link 401 at Thu Oct 23 02:06:20 2014, MaxMem= 1048576000 cpu: 90.8 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2771.99501222387 DIIS: error= 3.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2771.99501222387 IErMin= 1 ErrMin= 3.82D-03 ErrMax= 3.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-03 BMatP= 6.14D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.82D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 GapD= 0.907 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.27D-04 MaxDP=3.45D-02 OVMax= 3.70D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.27D-04 CP: 1.00D+00 E= -2772.00502501651 Delta-E= -0.010012792638 Rises=F Damp=F DIIS: error= 3.68D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00502501651 IErMin= 2 ErrMin= 3.68D-04 ErrMax= 3.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 6.14D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.68D-03 Coeff-Com: -0.338D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.337D-01 0.103D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.04D-05 MaxDP=5.92D-03 DE=-1.00D-02 OVMax= 6.37D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.76D-05 CP: 1.00D+00 1.07D+00 E= -2772.00503629805 Delta-E= -0.000011281536 Rises=F Damp=F DIIS: error= 5.28D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00503629805 IErMin= 2 ErrMin= 3.68D-04 ErrMax= 5.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-04 BMatP= 1.43D-04 IDIUse=3 WtCom= 3.03D-01 WtEn= 6.97D-01 Coeff-Com: -0.434D-01 0.602D+00 0.442D+00 Coeff-En: 0.000D+00 0.480D+00 0.520D+00 Coeff: -0.132D-01 0.517D+00 0.496D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.89D-05 MaxDP=2.97D-03 DE=-1.13D-05 OVMax= 6.45D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.56D-05 CP: 1.00D+00 1.10D+00 5.02D-01 E= -2772.00519893763 Delta-E= -0.000162639586 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00519893763 IErMin= 4 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-05 BMatP= 1.43D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.221D-01 0.242D+00 0.315D+00 0.466D+00 Coeff-En: 0.000D+00 0.000D+00 0.117D+00 0.883D+00 Coeff: -0.221D-01 0.242D+00 0.314D+00 0.466D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.35D-06 MaxDP=9.68D-04 DE=-1.63D-04 OVMax= 2.68D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.56D-06 CP: 1.00D+00 1.10D+00 6.02D-01 6.31D-01 E= -2772.00522476399 Delta-E= -0.000025826354 Rises=F Damp=F DIIS: error= 3.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00522476399 IErMin= 5 ErrMin= 3.56D-05 ErrMax= 3.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-06 BMatP= 3.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-02 0.461D-01 0.124D+00 0.304D+00 0.532D+00 Coeff: -0.643D-02 0.461D-01 0.124D+00 0.304D+00 0.532D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=2.18D-04 DE=-2.58D-05 OVMax= 5.49D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.76D-06 CP: 1.00D+00 1.10D+00 6.09D-01 6.99D-01 6.94D-01 E= -2772.00522688322 Delta-E= -0.000002119232 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00522688322 IErMin= 6 ErrMin= 1.79D-05 ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-07 BMatP= 2.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-03-0.887D-02 0.222D-01 0.977D-01 0.296D+00 0.594D+00 Coeff: -0.264D-03-0.887D-02 0.222D-01 0.977D-01 0.296D+00 0.594D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.15D-07 MaxDP=8.77D-05 DE=-2.12D-06 OVMax= 1.33D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.88D-07 CP: 1.00D+00 1.10D+00 6.15D-01 7.12D-01 7.22D-01 CP: 6.79D-01 E= -2772.00522706558 Delta-E= -0.000000182361 Rises=F Damp=F DIIS: error= 6.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00522706558 IErMin= 7 ErrMin= 6.12D-06 ErrMax= 6.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-08 BMatP= 2.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.507D-03-0.964D-02 0.392D-03 0.263D-01 0.120D+00 0.350D+00 Coeff-Com: 0.513D+00 Coeff: 0.507D-03-0.964D-02 0.392D-03 0.263D-01 0.120D+00 0.350D+00 Coeff: 0.513D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.29D-07 MaxDP=3.01D-05 DE=-1.82D-07 OVMax= 5.10D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 1.10D+00 6.15D-01 7.14D-01 7.41D-01 CP: 7.25D-01 6.02D-01 E= -2772.00522709485 Delta-E= -0.000000029277 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00522709485 IErMin= 8 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-09 BMatP= 3.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-03-0.536D-02-0.181D-02 0.807D-02 0.501D-01 0.168D+00 Coeff-Com: 0.321D+00 0.459D+00 Coeff: 0.347D-03-0.536D-02-0.181D-02 0.807D-02 0.501D-01 0.168D+00 Coeff: 0.321D+00 0.459D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=1.09D-05 DE=-2.93D-08 OVMax= 1.83D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.86D-08 CP: 1.00D+00 1.10D+00 6.15D-01 7.15D-01 7.42D-01 CP: 7.29D-01 6.40D-01 6.48D-01 E= -2772.00522709872 Delta-E= -0.000000003865 Rises=F Damp=F DIIS: error= 3.80D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00522709872 IErMin= 9 ErrMin= 3.80D-07 ErrMax= 3.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-10 BMatP= 4.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-03-0.145D-02-0.109D-02 0.360D-03 0.867D-02 0.360D-01 Coeff-Com: 0.953D-01 0.248D+00 0.614D+00 Coeff: 0.107D-03-0.145D-02-0.109D-02 0.360D-03 0.867D-02 0.360D-01 Coeff: 0.953D-01 0.248D+00 0.614D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.61D-08 MaxDP=2.40D-06 DE=-3.87D-09 OVMax= 4.22D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.55D-08 CP: 1.00D+00 1.10D+00 6.15D-01 7.15D-01 7.43D-01 CP: 7.31D-01 6.55D-01 7.07D-01 7.07D-01 E= -2772.00522709903 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00522709903 IErMin=10 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-11 BMatP= 3.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-04-0.160D-03-0.361D-03-0.673D-03-0.109D-02-0.209D-03 Coeff-Com: 0.126D-01 0.698D-01 0.297D+00 0.623D+00 Coeff: 0.161D-04-0.160D-03-0.361D-03-0.673D-03-0.109D-02-0.209D-03 Coeff: 0.126D-01 0.698D-01 0.297D+00 0.623D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=6.28D-07 DE=-3.06D-10 OVMax= 9.50D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 7.09D-09 CP: 1.00D+00 1.10D+00 6.15D-01 7.15D-01 7.42D-01 CP: 7.30D-01 6.58D-01 7.23D-01 7.62D-01 8.21D-01 E= -2772.00522709883 Delta-E= 0.000000000193 Rises=F Damp=F DIIS: error= 4.55D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2772.00522709903 IErMin=11 ErrMin= 4.55D-08 ErrMax= 4.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-12 BMatP= 2.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-05 0.517D-04-0.103D-03-0.434D-03-0.155D-02-0.371D-02 Coeff-Com: -0.216D-02 0.160D-01 0.114D+00 0.369D+00 0.509D+00 Coeff: -0.135D-05 0.517D-04-0.103D-03-0.434D-03-0.155D-02-0.371D-02 Coeff: -0.216D-02 0.160D-01 0.114D+00 0.369D+00 0.509D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.76D-09 MaxDP=3.14D-07 DE= 1.93D-10 OVMax= 5.04D-07 SCF Done: E(RB3LYP) = -2772.00522710 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0072 KE= 2.752191093359D+03 PE=-1.823848071107D+04 EE= 6.836175356095D+03 Leave Link 502 at Thu Oct 23 02:09:11 2014, MaxMem= 1048576000 cpu: 1361.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:09:11 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 02:09:11 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 Thu Oct 23 02:10:01 2014, MaxMem= 1048576000 cpu: 395.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-2.74198583D-01-3.72413377D-01 3.28283665D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232234 -0.000110035 -0.000218852 2 6 -0.000356043 0.000689986 -0.000131442 3 6 -0.000018809 0.000096216 0.000026215 4 6 -0.000741869 0.000155437 0.000262383 5 6 0.000131143 -0.000126131 -0.000083368 6 1 -0.000027956 -0.000164647 -0.000036021 7 1 -0.000068998 0.000355154 -0.000048048 8 1 0.000042254 0.000098337 0.000053133 9 1 0.000055328 -0.000001562 0.000002902 10 8 -0.000223866 -0.000306554 0.000423149 11 8 0.000237057 -0.000417133 -0.000036236 12 8 -0.000714298 -0.000263292 0.000388956 13 1 0.000178429 0.000004990 -0.000168688 14 8 0.001513968 -0.000076185 -0.000219676 15 1 -0.000384158 0.000273347 -0.000123746 16 6 -0.000243392 -0.000179226 0.000013838 17 8 0.000134189 0.000047965 -0.000044972 18 8 0.000338001 0.000081323 -0.000068856 19 6 -0.000010865 -0.000099544 0.000015553 20 1 0.000005855 0.000022742 0.000005363 21 1 0.000010324 0.000035266 0.000054371 22 1 0.000011283 0.000041932 -0.000020212 23 6 -0.000169743 -0.000028675 0.000001538 24 6 0.000104408 0.000017269 0.000108145 25 6 0.000130330 -0.000007364 -0.000119398 26 6 -0.000110192 -0.000030203 0.000056556 27 6 0.000244809 -0.000327822 0.000165720 28 1 0.000027145 -0.000011402 0.000028164 29 1 0.000011670 -0.000058246 0.000021946 30 1 0.000046494 -0.000041516 -0.000017738 31 1 0.000093955 -0.000006473 -0.000012253 32 1 -0.000072341 0.000006972 -0.000013061 33 8 -0.000051056 0.000041774 -0.000071543 34 8 -0.000159995 -0.000074069 0.000069312 35 8 -0.000090928 -0.000012743 0.000060897 36 1 -0.000051238 -0.000053291 0.000028220 37 8 0.000092023 0.000044119 -0.000066018 38 1 -0.000004004 0.000027111 -0.000004117 39 6 0.001334771 0.000305290 0.000389010 40 8 -0.000933448 0.000034111 -0.000239863 41 8 -0.000189313 -0.000061686 -0.000365711 42 6 0.000128451 -0.000131118 0.000107572 43 1 -0.000027360 -0.000001140 -0.000034280 44 1 -0.000032276 0.000044782 0.000007491 45 1 -0.000001997 0.000042787 -0.000024991 46 6 0.000272970 0.000085120 0.000037682 47 6 0.000165710 -0.000220160 0.000241745 48 6 -0.000438010 0.000077914 -0.000254769 49 6 0.000219632 0.000180940 0.000115258 50 6 -0.000090703 0.000053226 -0.000111797 51 1 0.000051547 0.000080117 -0.000015129 52 1 -0.000012875 -0.000020294 -0.000051901 53 1 0.000020104 0.000037551 0.000009271 54 1 -0.000042183 0.000002850 0.000002093 55 1 0.000010166 0.000064312 0.000017340 56 8 -0.000279327 -0.000006072 0.000008090 57 8 0.000036476 0.000218867 0.000332906 58 1 -0.000084463 -0.000091973 -0.000470115 59 8 0.000311851 -0.000166114 -0.000036790 60 1 -0.000012399 0.000177187 0.000120316 61 8 0.000058318 -0.000216467 0.000060284 62 1 -0.000054704 0.000068994 0.000001958 63 6 -0.000008707 0.000101599 0.000114253 64 8 -0.000225097 -0.000332645 0.000056522 65 8 0.000088977 0.000057531 -0.000046926 66 6 0.000144487 0.000166271 -0.000080427 67 1 0.000043045 -0.000059290 -0.000045193 68 1 0.000019710 -0.000085130 -0.000045255 69 1 -0.000050431 0.000027230 -0.000063798 70 19 -0.000564071 -0.000078416 -0.000016961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513968 RMS 0.000232051 Leave Link 716 at Thu Oct 23 02:10:01 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002746298 RMS 0.000247133 Search for a local minimum. Step number 61 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24713D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 59 60 61 DE= -5.02D-04 DEPred=-4.27D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 4.7299D+00 1.5607D+00 Trust test= 1.18D+00 RLast= 5.20D-01 DXMaxT set to 2.81D+00 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 1 0 1 1 1 0 0 -1 ITU= 1 0 1 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 ITU= 0 Eigenvalues --- 0.00130 0.00211 0.00328 0.00385 0.00480 Eigenvalues --- 0.00538 0.00670 0.00766 0.00849 0.00892 Eigenvalues --- 0.00930 0.01012 0.01052 0.01259 0.01385 Eigenvalues --- 0.01470 0.01525 0.01553 0.01578 0.01644 Eigenvalues --- 0.01677 0.01792 0.01878 0.01960 0.02225 Eigenvalues --- 0.02428 0.02471 0.02602 0.02767 0.02841 Eigenvalues --- 0.03251 0.03408 0.03624 0.04060 0.04204 Eigenvalues --- 0.04291 0.04540 0.04563 0.04663 0.04769 Eigenvalues --- 0.04805 0.04908 0.05019 0.05065 0.05259 Eigenvalues --- 0.05320 0.05565 0.05669 0.05788 0.05915 Eigenvalues --- 0.06076 0.06114 0.06277 0.06372 0.06463 Eigenvalues --- 0.06531 0.06657 0.06842 0.07066 0.07107 Eigenvalues --- 0.07218 0.07239 0.07446 0.07533 0.07673 Eigenvalues --- 0.07701 0.08126 0.08737 0.08806 0.09186 Eigenvalues --- 0.09704 0.09804 0.10144 0.10226 0.10371 Eigenvalues --- 0.10477 0.10599 0.10719 0.10821 0.10927 Eigenvalues --- 0.11283 0.12214 0.12692 0.13129 0.14572 Eigenvalues --- 0.15033 0.15306 0.15550 0.15737 0.15808 Eigenvalues --- 0.15904 0.15954 0.16002 0.16012 0.16017 Eigenvalues --- 0.16037 0.16056 0.16119 0.16245 0.16329 Eigenvalues --- 0.16468 0.16959 0.17080 0.17283 0.17652 Eigenvalues --- 0.17995 0.18029 0.18125 0.18625 0.19998 Eigenvalues --- 0.20432 0.20707 0.21376 0.21865 0.22371 Eigenvalues --- 0.22621 0.23020 0.23969 0.24202 0.24358 Eigenvalues --- 0.24780 0.24970 0.25111 0.25530 0.26006 Eigenvalues --- 0.26082 0.26544 0.26800 0.26923 0.27379 Eigenvalues --- 0.27717 0.27980 0.29025 0.29255 0.29853 Eigenvalues --- 0.30512 0.30703 0.30769 0.31193 0.31294 Eigenvalues --- 0.31484 0.31567 0.31662 0.31751 0.31780 Eigenvalues --- 0.31896 0.31929 0.32099 0.32165 0.32219 Eigenvalues --- 0.32400 0.33475 0.33947 0.33992 0.34011 Eigenvalues --- 0.34066 0.34215 0.34258 0.34292 0.34322 Eigenvalues --- 0.34398 0.34406 0.34904 0.35664 0.38164 Eigenvalues --- 0.39112 0.40409 0.40748 0.41151 0.42023 Eigenvalues --- 0.42499 0.42648 0.42975 0.43168 0.43757 Eigenvalues --- 0.44118 0.44581 0.44642 0.45001 0.45391 Eigenvalues --- 0.45560 0.46109 0.47553 0.48108 0.49829 Eigenvalues --- 0.52091 0.53210 0.55286 0.56328 0.56765 Eigenvalues --- 0.57444 0.57640 0.57965 0.58118 0.58829 Eigenvalues --- 0.59583 0.66961 0.74921 0.93984 0.95338 Eigenvalues --- 0.98503 1.03646 2.37212 2.54901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-3.16480861D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.18D-04 SmlDif= 1.00D-05 RMS Error= 0.6347086996D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.22666 0.09818 -0.26802 0.05770 -0.11452 Iteration 1 RMS(Cart)= 0.01295123 RMS(Int)= 0.00077804 Iteration 2 RMS(Cart)= 0.00081733 RMS(Int)= 0.00004230 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00004226 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004226 ITry= 1 IFail=0 DXMaxC= 1.84D-01 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53471 0.00013 -0.00053 -0.00007 -0.00059 2.53412 R2 2.57963 -0.00058 0.00024 0.00011 0.00035 2.57999 R3 2.84662 0.00001 -0.00053 0.00006 -0.00047 2.84615 R4 2.89832 0.00006 0.00050 0.00022 0.00072 2.89904 R5 2.06167 -0.00001 -0.00043 0.00013 -0.00030 2.06137 R6 2.70691 -0.00022 -0.00046 -0.00008 -0.00054 2.70637 R7 2.66966 0.00008 0.00096 0.00027 0.00122 2.67088 R8 2.89915 -0.00043 -0.00119 -0.00056 -0.00174 2.89740 R9 2.07634 0.00011 0.00016 0.00005 0.00021 2.07655 R10 2.68079 -0.00043 -0.00055 -0.00030 -0.00084 2.67994 R11 2.85259 0.00017 0.00133 0.00001 0.00134 2.85393 R12 2.07461 0.00029 0.00066 0.00019 0.00085 2.07546 R13 2.70088 -0.00057 -0.00076 -0.00113 -0.00188 2.69900 R14 2.04885 0.00004 0.00009 0.00015 0.00024 2.04909 R15 2.69417 0.00010 0.00000 0.00044 0.00045 2.69461 R16 1.83956 0.00025 -0.00024 0.00029 0.00004 1.83960 R17 1.83251 0.00023 0.00026 0.00053 0.00079 1.83330 R18 2.51779 -0.00007 0.00034 -0.00065 -0.00031 2.51749 R19 2.30235 0.00034 0.00004 0.00031 0.00035 2.30270 R20 2.72421 -0.00001 -0.00003 -0.00006 -0.00009 2.72412 R21 2.06069 0.00000 0.00006 0.00005 0.00011 2.06080 R22 2.06558 -0.00001 0.00003 0.00006 0.00008 2.06567 R23 2.06300 -0.00003 -0.00002 -0.00015 -0.00016 2.06283 R24 2.91722 -0.00024 0.00033 -0.00005 0.00028 2.91750 R25 2.06572 0.00000 0.00002 -0.00001 0.00001 2.06573 R26 2.69932 -0.00009 -0.00034 0.00027 -0.00007 2.69925 R27 2.88412 0.00030 -0.00058 0.00079 0.00022 2.88433 R28 2.90200 0.00026 -0.00016 0.00031 0.00015 2.90215 R29 2.07243 0.00004 -0.00001 0.00016 0.00015 2.07258 R30 2.69055 0.00011 -0.00012 0.00024 0.00013 2.69068 R31 2.67797 0.00000 0.00016 -0.00013 0.00003 2.67801 R32 2.93740 0.00003 -0.00010 -0.00019 -0.00029 2.93711 R33 2.08098 0.00005 -0.00008 0.00016 0.00008 2.08106 R34 2.66971 -0.00014 0.00010 -0.00026 -0.00016 2.66955 R35 2.92537 -0.00007 0.00010 0.00032 0.00041 2.92578 R36 2.07631 0.00004 -0.00003 0.00011 0.00007 2.07639 R37 2.67659 -0.00013 -0.00001 -0.00024 -0.00026 2.67634 R38 2.07287 -0.00005 0.00006 -0.00008 -0.00002 2.07285 R39 2.69981 0.00022 -0.00002 0.00041 0.00039 2.70020 R40 1.85961 -0.00004 0.00006 -0.00010 -0.00004 1.85957 R41 1.83313 -0.00003 0.00001 -0.00003 -0.00002 1.83311 R42 2.50667 0.00015 -0.00013 0.00046 0.00033 2.50699 R43 2.31032 -0.00014 0.00017 -0.00030 -0.00013 2.31019 R44 7.01557 0.00000 -0.00923 0.00034 -0.00889 7.00668 R45 2.74093 -0.00009 0.00005 -0.00009 -0.00004 2.74089 R46 2.06386 0.00002 -0.00003 0.00006 0.00004 2.06390 R47 2.06272 0.00002 -0.00002 0.00003 0.00001 2.06274 R48 2.05674 0.00001 -0.00001 0.00002 0.00001 2.05675 R49 2.90368 0.00009 0.00001 0.00029 0.00031 2.90399 R50 2.07654 0.00009 -0.00015 0.00027 0.00012 2.07666 R51 2.70290 -0.00011 0.00006 -0.00025 -0.00019 2.70270 R52 2.89693 -0.00013 0.00008 -0.00019 -0.00011 2.89682 R53 2.92352 0.00007 -0.00007 0.00011 0.00004 2.92356 R54 2.06809 -0.00004 0.00004 -0.00006 -0.00002 2.06807 R55 2.69779 0.00002 -0.00012 0.00020 0.00008 2.69788 R56 2.65936 0.00005 0.00005 -0.00017 -0.00012 2.65923 R57 2.89870 -0.00012 0.00001 -0.00024 -0.00023 2.89847 R58 2.07542 0.00002 0.00001 0.00002 0.00003 2.07546 R59 2.68166 -0.00002 0.00010 -0.00018 -0.00008 2.68157 R60 2.97122 0.00006 -0.00007 0.00021 0.00014 2.97136 R61 2.06493 -0.00002 0.00002 0.00005 0.00006 2.06499 R62 2.70182 0.00016 -0.00014 0.00023 0.00009 2.70191 R63 2.05370 0.00002 -0.00006 0.00009 0.00004 2.05374 R64 1.83364 -0.00047 0.00019 -0.00063 -0.00044 1.83320 R65 1.83827 0.00011 0.00002 0.00012 0.00014 1.83841 R66 1.84037 0.00003 -0.00003 0.00010 0.00006 1.84043 R67 2.51304 -0.00029 0.00026 -0.00031 -0.00005 2.51299 R68 2.30645 -0.00006 0.00003 -0.00011 -0.00008 2.30637 R69 2.72922 0.00006 -0.00010 0.00013 0.00003 2.72925 R70 2.05984 0.00004 -0.00010 0.00008 -0.00002 2.05982 R71 2.06242 0.00003 0.00006 0.00000 0.00006 2.06248 R72 2.06067 -0.00002 0.00001 -0.00002 -0.00001 2.06066 A1 2.17198 0.00004 -0.00037 0.00055 0.00018 2.17216 A2 2.18450 0.00061 -0.00009 -0.00041 -0.00050 2.18400 A3 1.90529 -0.00064 0.00033 -0.00012 0.00021 1.90550 A4 1.95946 0.00013 0.00005 0.00027 0.00032 1.95977 A5 1.93100 -0.00005 0.00085 0.00009 0.00093 1.93193 A6 1.94498 0.00051 -0.00098 -0.00147 -0.00244 1.94254 A7 1.91180 -0.00006 0.00026 -0.00029 -0.00002 1.91178 A8 1.95461 -0.00010 0.00036 -0.00027 0.00008 1.95469 A9 1.75141 -0.00051 -0.00055 0.00182 0.00128 1.75269 A10 1.89979 0.00001 -0.00006 0.00056 0.00050 1.90029 A11 1.90070 -0.00005 -0.00012 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-0.74123 D156 1.28540 0.00013 -0.00223 0.00312 0.00089 1.28630 D157 0.94764 0.00002 0.00017 0.00062 0.00079 0.94843 D158 3.05157 0.00002 0.00014 0.00071 0.00085 3.05242 D159 -1.21653 0.00003 0.00008 0.00104 0.00112 -1.21540 D160 3.01931 0.00000 0.00035 0.00015 0.00050 3.01981 D161 -1.15994 0.00000 0.00032 0.00024 0.00056 -1.15938 D162 0.85514 0.00001 0.00026 0.00058 0.00083 0.85598 D163 -1.17638 0.00005 0.00039 0.00041 0.00080 -1.17559 D164 0.92755 0.00005 0.00036 0.00050 0.00086 0.92841 D165 2.94264 0.00006 0.00030 0.00083 0.00113 2.94377 D166 0.83718 -0.00014 0.00654 -0.00707 -0.00053 0.83665 D167 2.94923 -0.00013 0.00605 -0.00625 -0.00021 2.94902 D168 -1.27292 -0.00005 0.00598 -0.00581 0.00017 -1.27275 D169 -2.32627 0.00006 -0.00002 -0.00066 -0.00069 -2.32696 D170 -0.28538 0.00002 0.00032 -0.00062 -0.00029 -0.28568 D171 1.83374 0.00001 0.00011 -0.00050 -0.00040 1.83334 D172 1.87193 0.00005 -0.00002 -0.00061 -0.00062 1.87130 D173 -2.37037 0.00001 0.00033 -0.00056 -0.00023 -2.37060 D174 -0.25125 0.00000 0.00011 -0.00045 -0.00033 -0.25158 D175 -0.17610 0.00004 0.00021 -0.00126 -0.00105 -0.17716 D176 1.86479 0.00000 0.00055 -0.00121 -0.00066 1.86413 D177 -2.29928 -0.00001 0.00034 -0.00110 -0.00076 -2.30004 D178 1.63826 0.00006 -0.00061 0.00093 0.00032 1.63858 D179 -0.53036 -0.00001 -0.00059 0.00101 0.00041 -0.52995 D180 -2.61344 0.00003 -0.00051 0.00072 0.00021 -2.61323 D181 0.10111 0.00016 -0.00380 0.00861 0.00481 0.10593 D182 -2.96766 0.00018 -0.00279 0.00776 0.00497 -2.96268 D183 -1.44071 0.00001 0.00451 -0.00852 -0.00401 -1.44472 D184 0.69919 -0.00008 0.00464 -0.00902 -0.00439 0.69480 D185 2.77311 -0.00007 0.00444 -0.00881 -0.00437 2.76875 Item Value Threshold Converged? Maximum Force 0.002746 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.184097 0.001800 NO RMS Displacement 0.013027 0.001200 NO Predicted change in Energy=-7.676764D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:10:01 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 -4.037704 0.329628 1.679848 2 6 0 -3.093412 -0.938015 -0.145901 3 6 0 -4.103570 -0.173492 -1.011095 4 6 0 -5.454471 -0.143003 -0.286554 5 6 0 -5.245712 0.410018 1.103193 6 1 0 -4.234090 -0.709208 -1.961609 7 1 0 -6.125175 0.523112 -0.845737 8 1 0 -6.035123 0.978817 1.581809 9 1 0 -3.361293 -1.988869 -0.028188 10 8 0 -2.968191 -0.328303 1.143911 11 8 0 -1.776171 -0.778867 -0.632895 12 8 0 -3.693854 1.169773 -1.208486 13 1 0 -2.909633 1.181864 -1.785122 14 8 0 -5.923172 -1.491943 -0.310438 15 1 0 -6.782134 -1.528356 0.139042 16 6 0 -3.569653 1.177641 2.833191 17 8 0 -4.317066 1.327410 3.925752 18 8 0 -2.518342 1.784938 2.729393 19 6 0 -5.407721 0.449591 4.269182 20 1 0 -5.376369 0.353949 5.355054 21 1 0 -6.354787 0.907016 3.971347 22 1 0 -5.298388 -0.530172 3.800450 23 6 0 -0.068188 -0.800400 -2.217035 24 6 0 1.017096 -1.208569 -0.084949 25 6 0 0.852332 -2.672239 -0.519751 26 6 0 -0.591368 -2.925668 -1.036662 27 6 0 -1.221067 -1.639470 -1.625110 28 1 0 0.532544 -1.417648 -2.890145 29 1 0 1.009838 -3.297709 0.372847 30 1 0 -0.492833 -3.648963 -1.857908 31 1 0 -1.966773 -1.895199 -2.387823 32 1 0 0.336238 -1.012227 0.752169 33 8 0 0.723950 -0.298177 -1.139744 34 8 0 2.317821 -0.969064 0.424009 35 8 0 1.744330 -3.011370 -1.561363 36 1 0 2.662423 -2.973551 -1.209207 37 8 0 -1.466123 -3.394621 -0.026379 38 1 0 -1.231056 -4.311995 0.183740 39 6 0 -0.599236 0.417019 -2.969059 40 8 0 -0.558331 0.217923 -4.280039 41 8 0 -1.034676 1.427135 -2.435617 42 6 0 -1.080184 1.277556 -5.121798 43 1 0 -2.135478 1.449331 -4.898898 44 1 0 -0.513026 2.195172 -4.955065 45 1 0 -0.951985 0.919039 -6.141415 46 6 0 3.898347 0.793018 0.737172 47 6 0 6.000631 -0.307637 0.868255 48 6 0 5.775207 -0.552500 -0.642599 49 6 0 4.363913 -1.094519 -0.901494 50 6 0 3.259482 -0.160851 -0.284353 51 1 0 4.455462 1.561412 0.183259 52 1 0 6.507094 -1.298369 -0.980607 53 1 0 4.225425 -1.162384 -1.983303 54 1 0 2.763093 0.410234 -1.064464 55 1 0 6.338709 -1.223455 1.362864 56 8 0 4.796424 0.036442 1.553596 57 8 0 6.967425 0.710677 0.960864 58 1 0 7.337934 0.717713 1.857383 59 8 0 5.885677 0.646409 -1.393635 60 1 0 6.701858 1.087568 -1.100967 61 8 0 4.256255 -2.428241 -0.397608 62 1 0 3.895995 -2.355601 0.504304 63 6 0 2.845107 1.534986 1.567867 64 8 0 3.150046 2.095513 2.734584 65 8 0 1.716669 1.689988 1.129502 66 6 0 4.479135 2.190085 3.291768 67 1 0 4.740686 1.260200 3.796766 68 1 0 5.219049 2.422088 2.523726 69 1 0 4.416424 3.008479 4.009674 70 19 0 -0.857180 1.685438 0.505445 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1328862 0.0562247 0.0480025 Leave Link 202 at Thu Oct 23 02:10:01 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 5878.8196481239 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 23 02:10:01 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= 9.81D-04 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= 648 649 649 649 649 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:10:03 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:10:03 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_input0081-185347/Gau-62841.chk" B after Tr= 0.002433 -0.000736 0.001586 Rot= 1.000000 0.000038 -0.000062 -0.000011 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -2771.83116540340 Leave Link 401 at Thu Oct 23 02:10:14 2014, MaxMem= 1048576000 cpu: 90.3 (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= 830000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 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= -2772.00306482268 DIIS: error= 1.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00306482268 IErMin= 1 ErrMin= 1.53D-03 ErrMax= 1.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 1.32D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 GapD= 0.907 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.04D-04 MaxDP=1.96D-02 OVMax= 1.67D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.04D-04 CP: 1.00D+00 E= -2772.00523837458 Delta-E= -0.002173551902 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00523837458 IErMin= 2 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-05 BMatP= 1.32D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: -0.510D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.509D-01 0.105D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=2.58D-03 DE=-2.17D-03 OVMax= 3.02D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.94D-05 CP: 1.00D+00 1.09D+00 E= -2772.00524994216 Delta-E= -0.000011567583 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00524994216 IErMin= 3 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-05 BMatP= 2.04D-05 IDIUse=3 WtCom= 4.80D-01 WtEn= 5.20D-01 Coeff-Com: -0.435D-01 0.602D+00 0.441D+00 Coeff-En: 0.000D+00 0.337D+00 0.663D+00 Coeff: -0.209D-01 0.464D+00 0.557D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=1.48D-03 DE=-1.16D-05 OVMax= 3.44D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.94D-06 CP: 1.00D+00 1.11D+00 5.06D-01 E= -2772.00526533743 Delta-E= -0.000015395271 Rises=F Damp=F DIIS: error= 7.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00526533743 IErMin= 4 ErrMin= 7.12D-05 ErrMax= 7.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 2.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-01 0.234D+00 0.381D+00 0.406D+00 Coeff: -0.214D-01 0.234D+00 0.381D+00 0.406D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.17D-06 MaxDP=6.18D-04 DE=-1.54D-05 OVMax= 1.58D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.33D-06 CP: 1.00D+00 1.11D+00 6.49D-01 5.36D-01 E= -2772.00527512762 Delta-E= -0.000009790183 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00527512762 IErMin= 5 ErrMin= 1.43D-05 ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-07 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-02 0.450D-01 0.156D+00 0.239D+00 0.566D+00 Coeff: -0.592D-02 0.450D-01 0.156D+00 0.239D+00 0.566D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=8.95D-05 DE=-9.79D-06 OVMax= 1.93D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.45D-07 CP: 1.00D+00 1.11D+00 6.62D-01 5.90D-01 7.27D-01 E= -2772.00527541019 Delta-E= -0.000000282576 Rises=F Damp=F DIIS: error= 8.54D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00527541019 IErMin= 6 ErrMin= 8.54D-06 ErrMax= 8.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-08 BMatP= 3.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-03-0.114D-01 0.258D-01 0.688D-01 0.328D+00 0.588D+00 Coeff: 0.149D-03-0.114D-01 0.258D-01 0.688D-01 0.328D+00 0.588D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.02D-07 MaxDP=3.95D-05 DE=-2.83D-07 OVMax= 7.89D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.53D-07 CP: 1.00D+00 1.11D+00 6.67D-01 6.02D-01 7.64D-01 CP: 6.54D-01 E= -2772.00527544792 Delta-E= -0.000000037726 Rises=F Damp=F DIIS: error= 2.65D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00527544792 IErMin= 7 ErrMin= 2.65D-06 ErrMax= 2.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-09 BMatP= 5.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-03-0.106D-01 0.249D-02 0.214D-01 0.153D+00 0.361D+00 Coeff-Com: 0.471D+00 Coeff: 0.598D-03-0.106D-01 0.249D-02 0.214D-01 0.153D+00 0.361D+00 Coeff: 0.471D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=1.33D-05 DE=-3.77D-08 OVMax= 2.61D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.20D-08 CP: 1.00D+00 1.11D+00 6.67D-01 6.02D-01 7.85D-01 CP: 6.93D-01 5.64D-01 E= -2772.00527545473 Delta-E= -0.000000006814 Rises=F Damp=F DIIS: error= 4.87D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00527545473 IErMin= 8 ErrMin= 4.87D-07 ErrMax= 4.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-10 BMatP= 8.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-03-0.538D-02-0.115D-02 0.624D-02 0.620D-01 0.164D+00 Coeff-Com: 0.286D+00 0.489D+00 Coeff: 0.357D-03-0.538D-02-0.115D-02 0.624D-02 0.620D-01 0.164D+00 Coeff: 0.286D+00 0.489D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.93D-08 MaxDP=4.72D-06 DE=-6.81D-09 OVMax= 6.60D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.83D-08 CP: 1.00D+00 1.11D+00 6.67D-01 6.03D-01 7.86D-01 CP: 6.96D-01 6.06D-01 7.09D-01 E= -2772.00527545556 Delta-E= -0.000000000829 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00527545556 IErMin= 9 ErrMin= 1.57D-07 ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-11 BMatP= 7.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03-0.153D-02-0.941D-03 0.561D-03 0.130D-01 0.391D-01 Coeff-Com: 0.908D-01 0.261D+00 0.598D+00 Coeff: 0.112D-03-0.153D-02-0.941D-03 0.561D-03 0.130D-01 0.391D-01 Coeff: 0.908D-01 0.261D+00 0.598D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=9.98D-07 DE=-8.29D-10 OVMax= 1.54D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.11D+00 6.67D-01 6.03D-01 7.87D-01 CP: 7.00D-01 6.17D-01 7.52D-01 7.09D-01 E= -2772.00527545559 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 4.38D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00527545559 IErMin=10 ErrMin= 4.38D-08 ErrMax= 4.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-12 BMatP= 5.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.813D-05-0.618D-04-0.316D-03-0.523D-03-0.166D-02-0.211D-02 Coeff-Com: 0.681D-02 0.581D-01 0.274D+00 0.666D+00 Coeff: 0.813D-05-0.618D-04-0.316D-03-0.523D-03-0.166D-02-0.211D-02 Coeff: 0.681D-02 0.581D-01 0.274D+00 0.666D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.46D-09 MaxDP=2.33D-07 DE=-3.27D-11 OVMax= 3.85D-07 SCF Done: E(RB3LYP) = -2772.00527546 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0072 KE= 2.752193802254D+03 PE=-1.823997010819D+04 EE= 6.836951382357D+03 Leave Link 502 at Thu Oct 23 02:12:51 2014, MaxMem= 1048576000 cpu: 1252.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:12:52 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 02:12:52 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 Thu Oct 23 02:13:42 2014, MaxMem= 1048576000 cpu: 397.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.39368593D-01-3.74699287D-01 2.63293167D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149884 0.000060924 -0.000259703 2 6 -0.000336463 0.000909698 -0.000362263 3 6 0.000365520 0.000803635 -0.000166157 4 6 0.000487488 -0.000191639 -0.000131323 5 6 -0.000299088 0.000052739 -0.000165498 6 1 -0.000062957 -0.000027486 0.000048669 7 1 0.000024645 -0.000227711 0.000041582 8 1 0.000040649 -0.000066703 0.000040412 9 1 0.000080502 -0.000081870 -0.000008779 10 8 0.000126628 -0.000447725 0.000199964 11 8 0.000076681 -0.000563328 0.000195543 12 8 -0.000154659 0.000058311 0.000304905 13 1 0.000103826 0.000000678 -0.000173659 14 8 -0.000924816 0.000030485 0.000277987 15 1 0.000121818 -0.000232595 0.000068946 16 6 -0.000016165 -0.000155646 0.000030839 17 8 0.000116826 0.000104725 0.000068478 18 8 0.000232913 -0.000002708 -0.000168778 19 6 -0.000095926 -0.000067682 -0.000021356 20 1 0.000024349 0.000024045 -0.000001704 21 1 0.000006223 -0.000026207 0.000039085 22 1 -0.000003454 0.000020558 0.000002943 23 6 -0.000226826 -0.000178079 0.000249939 24 6 -0.000038372 -0.000144562 0.000326919 25 6 0.000102798 -0.000023313 -0.000141628 26 6 -0.000119787 0.000026349 0.000067180 27 6 0.000234411 -0.000393850 0.000167313 28 1 0.000041236 0.000015275 -0.000036013 29 1 0.000006174 0.000042817 0.000035959 30 1 0.000008548 0.000019613 -0.000046088 31 1 0.000046295 -0.000030270 0.000034587 32 1 -0.000037056 -0.000019074 -0.000039949 33 8 0.000093697 0.000148655 -0.000230599 34 8 -0.000060472 0.000136558 -0.000161866 35 8 -0.000019604 0.000047937 0.000031490 36 1 -0.000031165 0.000078116 -0.000048982 37 8 -0.000087473 0.000095249 -0.000040325 38 1 0.000012627 0.000037373 -0.000010524 39 6 0.001596718 0.000403877 0.000270107 40 8 -0.000886542 -0.000036937 -0.000161980 41 8 -0.000279276 -0.000145092 -0.000258822 42 6 0.000118521 -0.000101522 0.000109528 43 1 -0.000029625 -0.000010403 -0.000026423 44 1 -0.000030955 0.000029668 0.000012927 45 1 0.000005498 0.000019134 -0.000013341 46 6 0.000112404 0.000075055 0.000117382 47 6 -0.000007530 -0.000139324 0.000113025 48 6 -0.000229896 0.000024208 -0.000184220 49 6 0.000125877 0.000183888 0.000011660 50 6 0.000026079 0.000030029 -0.000081655 51 1 0.000006388 0.000025439 -0.000018108 52 1 -0.000032102 -0.000032290 -0.000073290 53 1 -0.000018814 -0.000006357 0.000032048 54 1 -0.000001760 0.000016122 0.000018168 55 1 0.000007506 0.000087209 0.000027976 56 8 -0.000145582 -0.000037854 0.000115441 57 8 0.000047446 0.000188647 0.000279212 58 1 0.000025626 -0.000060864 -0.000262572 59 8 0.000269228 -0.000159517 -0.000141707 60 1 -0.000079086 0.000113197 0.000116490 61 8 0.000076118 -0.000177279 0.000096144 62 1 -0.000051268 0.000003782 -0.000020982 63 6 -0.000013495 0.000138473 -0.000058885 64 8 -0.000206010 -0.000309359 0.000076253 65 8 0.000035978 0.000075878 0.000020531 66 6 0.000121644 0.000114777 -0.000156154 67 1 0.000016403 -0.000075209 -0.000011773 68 1 0.000018866 -0.000071308 -0.000038587 69 1 -0.000023145 0.000009835 -0.000048753 70 19 -0.000564668 -0.000009198 0.000122812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001596718 RMS 0.000220285 Leave Link 716 at Thu Oct 23 02:13:42 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002717235 RMS 0.000239859 Search for a local minimum. Step number 62 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23986D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 58 61 62 DE= -4.84D-05 DEPred=-7.68D-05 R= 6.30D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 4.7299D+00 7.5513D-01 Trust test= 6.30D-01 RLast= 2.52D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 ITU= 0 1 1 1 1 1 1 1 0 0 1 1 1 1 0 1 1 1 0 0 ITU= -1 1 0 1 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 ITU= 1 0 Eigenvalues --- 0.00190 0.00218 0.00320 0.00385 0.00471 Eigenvalues --- 0.00523 0.00629 0.00673 0.00784 0.00877 Eigenvalues --- 0.00929 0.00953 0.01018 0.01225 0.01292 Eigenvalues --- 0.01464 0.01521 0.01554 0.01577 0.01631 Eigenvalues --- 0.01675 0.01788 0.01871 0.01959 0.02219 Eigenvalues --- 0.02393 0.02465 0.02567 0.02763 0.02841 Eigenvalues --- 0.03250 0.03409 0.03626 0.04037 0.04202 Eigenvalues --- 0.04288 0.04496 0.04561 0.04666 0.04727 Eigenvalues --- 0.04801 0.04892 0.05030 0.05057 0.05250 Eigenvalues --- 0.05328 0.05562 0.05683 0.05803 0.05857 Eigenvalues --- 0.06083 0.06120 0.06269 0.06393 0.06455 Eigenvalues --- 0.06528 0.06647 0.06815 0.07055 0.07093 Eigenvalues --- 0.07217 0.07234 0.07418 0.07522 0.07689 Eigenvalues --- 0.07698 0.08206 0.08722 0.08803 0.09183 Eigenvalues --- 0.09681 0.09818 0.10148 0.10222 0.10369 Eigenvalues --- 0.10483 0.10612 0.10711 0.10820 0.10881 Eigenvalues --- 0.11306 0.12144 0.12726 0.13146 0.14483 Eigenvalues --- 0.15062 0.15214 0.15534 0.15673 0.15791 Eigenvalues --- 0.15903 0.15953 0.16003 0.16006 0.16017 Eigenvalues --- 0.16043 0.16059 0.16138 0.16197 0.16379 Eigenvalues --- 0.16470 0.16854 0.17081 0.17321 0.17646 Eigenvalues --- 0.17901 0.18006 0.18115 0.18444 0.19944 Eigenvalues --- 0.20374 0.20459 0.21438 0.21457 0.22335 Eigenvalues --- 0.22369 0.23003 0.23960 0.24168 0.24356 Eigenvalues --- 0.24743 0.24953 0.25108 0.25514 0.26004 Eigenvalues --- 0.26094 0.26537 0.26856 0.27028 0.27380 Eigenvalues --- 0.27931 0.28019 0.28980 0.29311 0.29802 Eigenvalues --- 0.30384 0.30632 0.30765 0.31159 0.31327 Eigenvalues --- 0.31481 0.31570 0.31664 0.31751 0.31780 Eigenvalues --- 0.31894 0.31930 0.32116 0.32144 0.32210 Eigenvalues --- 0.32402 0.33431 0.33947 0.33992 0.34011 Eigenvalues --- 0.34070 0.34215 0.34250 0.34288 0.34322 Eigenvalues --- 0.34398 0.34406 0.34959 0.35617 0.38137 Eigenvalues --- 0.39046 0.40372 0.40751 0.41170 0.42019 Eigenvalues --- 0.42449 0.42539 0.42837 0.43121 0.43704 Eigenvalues --- 0.44107 0.44569 0.44718 0.45092 0.45384 Eigenvalues --- 0.45632 0.46124 0.47511 0.48102 0.49749 Eigenvalues --- 0.51838 0.53153 0.55263 0.56249 0.56734 Eigenvalues --- 0.57362 0.57634 0.57910 0.58119 0.58738 Eigenvalues --- 0.59159 0.66825 0.73029 0.92670 0.95317 Eigenvalues --- 0.98497 1.00433 2.23587 2.38425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-2.71813864D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.27D-04 SmlDif= 1.00D-05 RMS Error= 0.5128003084D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.07403 0.60981 -0.43016 0.02164 -0.27533 Iteration 1 RMS(Cart)= 0.02272211 RMS(Int)= 0.00020613 Iteration 2 RMS(Cart)= 0.00028273 RMS(Int)= 0.00005376 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005376 ITry= 1 IFail=0 DXMaxC= 1.36D-01 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53412 0.00018 0.00009 -0.00012 -0.00003 2.53409 R2 2.57999 -0.00052 0.00042 -0.00019 0.00022 2.58021 R3 2.84615 -0.00002 0.00022 -0.00024 -0.00003 2.84613 R4 2.89904 0.00015 -0.00051 0.00050 -0.00001 2.89902 R5 2.06137 0.00006 0.00003 -0.00011 -0.00008 2.06129 R6 2.70637 -0.00051 -0.00129 0.00041 -0.00088 2.70548 R7 2.67088 -0.00018 0.00046 -0.00011 0.00035 2.67124 R8 2.89740 0.00050 -0.00019 -0.00001 -0.00020 2.89720 R9 2.07655 -0.00002 -0.00003 -0.00004 -0.00007 2.07649 R10 2.67994 0.00003 0.00041 -0.00029 0.00012 2.68006 R11 2.85393 0.00009 0.00018 -0.00016 0.00004 2.85397 R12 2.07546 -0.00017 -0.00010 0.00002 -0.00009 2.07538 R13 2.69900 0.00044 0.00024 -0.00074 -0.00050 2.69850 R14 2.04909 -0.00005 -0.00003 0.00009 0.00006 2.04915 R15 2.69461 -0.00013 -0.00034 0.00030 -0.00004 2.69457 R16 1.83960 0.00019 0.00049 0.00051 0.00100 1.84061 R17 1.83330 -0.00007 -0.00108 0.00103 -0.00005 1.83325 R18 2.51749 0.00005 -0.00022 -0.00036 -0.00058 2.51691 R19 2.30270 0.00022 -0.00012 0.00035 0.00022 2.30293 R20 2.72412 0.00008 -0.00131 0.00077 -0.00054 2.72357 R21 2.06080 -0.00001 0.00008 0.00003 0.00010 2.06090 R22 2.06567 -0.00002 0.00032 -0.00017 0.00015 2.06582 R23 2.06283 -0.00002 -0.00011 -0.00012 -0.00023 2.06260 R24 2.91750 -0.00012 -0.00079 0.00057 -0.00021 2.91728 R25 2.06573 0.00004 -0.00013 -0.00001 -0.00014 2.06559 R26 2.69925 -0.00019 0.00078 -0.00045 0.00034 2.69958 R27 2.88433 0.00011 -0.00012 0.00009 -0.00003 2.88430 R28 2.90215 0.00007 -0.00072 0.00001 -0.00071 2.90144 R29 2.07258 -0.00001 0.00022 -0.00017 0.00004 2.07262 R30 2.69068 -0.00002 -0.00085 0.00036 -0.00049 2.69019 R31 2.67801 -0.00003 0.00072 -0.00052 0.00019 2.67820 R32 2.93711 0.00011 -0.00023 0.00028 0.00004 2.93715 R33 2.08106 0.00001 0.00004 -0.00002 0.00003 2.08109 R34 2.66955 -0.00005 0.00002 -0.00031 -0.00029 2.66926 R35 2.92578 -0.00033 0.00084 -0.00090 -0.00006 2.92572 R36 2.07639 0.00002 0.00001 -0.00001 0.00000 2.07639 R37 2.67634 -0.00003 -0.00032 -0.00007 -0.00039 2.67594 R38 2.07285 -0.00005 -0.00004 -0.00013 -0.00017 2.07269 R39 2.70020 0.00006 0.00025 0.00013 0.00038 2.70058 R40 1.85957 -0.00004 0.00001 0.00008 0.00009 1.85966 R41 1.83311 -0.00004 0.00002 0.00003 0.00005 1.83316 R42 2.50699 0.00007 0.00037 0.00028 0.00065 2.50764 R43 2.31019 -0.00013 0.00004 -0.00032 -0.00028 2.30990 R44 7.00668 0.00015 -0.00008 0.01474 0.01466 7.02134 R45 2.74089 -0.00012 0.00059 -0.00061 -0.00001 2.74088 R46 2.06390 0.00002 -0.00002 0.00010 0.00008 2.06399 R47 2.06274 0.00001 -0.00012 0.00005 -0.00007 2.06267 R48 2.05675 0.00001 -0.00004 0.00004 0.00000 2.05675 R49 2.90399 -0.00002 0.00059 -0.00044 0.00015 2.90414 R50 2.07666 0.00003 0.00007 -0.00002 0.00004 2.07670 R51 2.70270 0.00000 -0.00179 0.00044 -0.00134 2.70136 R52 2.89682 -0.00014 -0.00005 0.00020 0.00014 2.89696 R53 2.92356 0.00018 -0.00003 0.00108 0.00105 2.92461 R54 2.06807 -0.00006 -0.00030 -0.00023 -0.00053 2.06754 R55 2.69788 0.00004 0.00236 -0.00053 0.00182 2.69970 R56 2.65923 0.00014 -0.00142 0.00099 -0.00043 2.65880 R57 2.89847 -0.00008 -0.00019 -0.00044 -0.00063 2.89784 R58 2.07546 0.00002 0.00048 -0.00024 0.00024 2.07570 R59 2.68157 -0.00002 0.00010 -0.00009 0.00002 2.68159 R60 2.97136 0.00008 -0.00025 0.00048 0.00023 2.97159 R61 2.06499 -0.00003 0.00010 -0.00015 -0.00004 2.06495 R62 2.70191 0.00019 -0.00003 0.00065 0.00062 2.70254 R63 2.05374 -0.00001 -0.00004 -0.00009 -0.00013 2.05361 R64 1.83320 -0.00023 -0.00063 -0.00040 -0.00104 1.83217 R65 1.83841 0.00002 0.00078 -0.00003 0.00075 1.83916 R66 1.84043 0.00000 0.00020 0.00009 0.00029 1.84072 R67 2.51299 -0.00031 0.00006 -0.00029 -0.00023 2.51275 R68 2.30637 -0.00003 -0.00011 -0.00013 -0.00024 2.30613 R69 2.72925 0.00002 -0.00060 0.00052 -0.00008 2.72917 R70 2.05982 0.00006 0.00018 -0.00003 0.00015 2.05997 R71 2.06248 0.00002 0.00028 -0.00020 0.00008 2.06255 R72 2.06066 -0.00002 -0.00001 -0.00002 -0.00003 2.06063 A1 2.17216 0.00013 -0.00004 0.00072 0.00064 2.17280 A2 2.18400 0.00061 0.00016 -0.00160 -0.00143 2.18257 A3 1.90550 -0.00076 0.00006 0.00063 0.00071 1.90621 A4 1.95977 -0.00002 -0.00133 0.00190 0.00057 1.96034 A5 1.93193 0.00014 0.00085 0.00059 0.00139 1.93332 A6 1.94254 0.00086 -0.00128 -0.00190 -0.00318 1.93936 A7 1.91178 -0.00002 0.00026 -0.00068 -0.00041 1.91137 A8 1.95469 -0.00014 0.00025 -0.00064 -0.00040 1.95429 A9 1.75269 -0.00091 0.00165 0.00057 0.00224 1.75493 A10 1.90029 -0.00015 -0.00050 0.00108 0.00057 1.90086 A11 1.89979 -0.00003 -0.00046 -0.00070 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0.00128 0.00428 -0.73695 D156 1.28630 0.00006 0.00189 0.00179 0.00368 1.28998 D157 0.94843 0.00000 -0.00045 -0.00270 -0.00315 0.94528 D158 3.05242 0.00002 -0.00031 -0.00187 -0.00218 3.05024 D159 -1.21540 0.00000 0.00001 -0.00210 -0.00209 -1.21749 D160 3.01981 -0.00001 -0.00110 -0.00296 -0.00406 3.01575 D161 -1.15938 0.00001 -0.00096 -0.00213 -0.00309 -1.16247 D162 0.85598 0.00000 -0.00063 -0.00236 -0.00300 0.85298 D163 -1.17559 -0.00002 -0.00079 -0.00334 -0.00413 -1.17972 D164 0.92841 0.00000 -0.00064 -0.00252 -0.00316 0.92525 D165 2.94377 -0.00001 -0.00032 -0.00275 -0.00307 2.94070 D166 0.83665 -0.00010 -0.00970 0.00018 -0.00951 0.82714 D167 2.94902 -0.00012 -0.00909 0.00126 -0.00783 2.94119 D168 -1.27275 -0.00009 -0.00976 0.00112 -0.00863 -1.28138 D169 -2.32696 0.00008 0.00155 0.00469 0.00624 -2.32072 D170 -0.28568 -0.00002 0.00039 0.00342 0.00381 -0.28186 D171 1.83334 0.00001 0.00092 0.00434 0.00526 1.83860 D172 1.87130 0.00005 0.00158 0.00369 0.00527 1.87657 D173 -2.37060 -0.00005 0.00043 0.00242 0.00285 -2.36775 D174 -0.25158 -0.00001 0.00096 0.00333 0.00429 -0.24729 D175 -0.17716 0.00005 0.00095 0.00398 0.00494 -0.17222 D176 1.86413 -0.00006 -0.00021 0.00272 0.00251 1.86664 D177 -2.30004 -0.00002 0.00033 0.00363 0.00396 -2.29608 D178 1.63858 0.00005 0.00529 0.00105 0.00634 1.64492 D179 -0.52995 0.00002 0.00530 0.00097 0.00627 -0.52369 D180 -2.61323 0.00003 0.00503 0.00112 0.00615 -2.60708 D181 0.10593 0.00008 0.01285 0.00935 0.02221 0.12813 D182 -2.96268 0.00006 0.01054 0.00782 0.01836 -2.94432 D183 -1.44472 0.00000 -0.00804 -0.01344 -0.02147 -1.46619 D184 0.69480 -0.00009 -0.00830 -0.01469 -0.02299 0.67181 D185 2.76875 -0.00005 -0.00860 -0.01360 -0.02219 2.74655 Item Value Threshold Converged? Maximum Force 0.002717 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.135635 0.001800 NO RMS Displacement 0.022784 0.001200 NO Predicted change in Energy=-3.584756D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:13:42 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 -4.027344 0.312234 1.686732 2 6 0 -3.100545 -0.935001 -0.162105 3 6 0 -4.104518 -0.144397 -1.010891 4 6 0 -5.453385 -0.111554 -0.282894 5 6 0 -5.235221 0.419064 1.114146 6 1 0 -4.243408 -0.663329 -1.969456 7 1 0 -6.119588 0.567994 -0.831098 8 1 0 -6.014707 0.992566 1.603372 9 1 0 -3.376051 -1.986086 -0.066551 10 8 0 -2.968814 -0.354856 1.140119 11 8 0 -1.783757 -0.775707 -0.650813 12 8 0 -3.679842 1.197089 -1.188201 13 1 0 -2.909223 1.208878 -1.783765 14 8 0 -5.932743 -1.456018 -0.325004 15 1 0 -6.795672 -1.489742 0.116968 16 6 0 -3.545308 1.138742 2.849864 17 8 0 -4.284054 1.279441 3.949131 18 8 0 -2.488880 1.737694 2.748180 19 6 0 -5.388189 0.415414 4.283121 20 1 0 -5.341256 0.282175 5.364513 21 1 0 -6.328476 0.905734 4.017603 22 1 0 -5.311049 -0.549822 3.779437 23 6 0 -0.067813 -0.808742 -2.224236 24 6 0 1.013419 -1.205283 -0.087978 25 6 0 0.849792 -2.670619 -0.516221 26 6 0 -0.595129 -2.926072 -1.028774 27 6 0 -1.222038 -1.645166 -1.631485 28 1 0 0.534839 -1.428242 -2.893426 29 1 0 1.009510 -3.292156 0.378745 30 1 0 -0.499546 -3.658714 -1.842044 31 1 0 -1.963254 -1.907947 -2.396047 32 1 0 0.330687 -1.005926 0.746928 33 8 0 0.722385 -0.300716 -1.148006 34 8 0 2.313205 -0.961841 0.421794 35 8 0 1.739597 -3.013085 -1.558406 36 1 0 2.658692 -2.969729 -1.209386 37 8 0 -1.470562 -3.379898 -0.012480 38 1 0 -1.237206 -4.294834 0.209935 39 6 0 -0.596706 0.405936 -2.982155 40 8 0 -0.552435 0.199630 -4.292256 41 8 0 -1.034669 1.418526 -2.455858 42 6 0 -1.071723 1.255380 -5.140444 43 1 0 -2.131373 1.417933 -4.931510 44 1 0 -0.514890 2.177788 -4.965781 45 1 0 -0.927335 0.898498 -6.158468 46 6 0 3.892631 0.799700 0.734550 47 6 0 5.990985 -0.306640 0.880871 48 6 0 5.773746 -0.554714 -0.631229 49 6 0 4.362396 -1.091722 -0.898159 50 6 0 3.256331 -0.155643 -0.287321 51 1 0 4.454352 1.565215 0.181259 52 1 0 6.503798 -1.305723 -0.962167 53 1 0 4.229958 -1.159620 -1.980700 54 1 0 2.761717 0.413691 -1.069744 55 1 0 6.323222 -1.221384 1.380774 56 8 0 4.782703 0.042891 1.558246 57 8 0 6.959919 0.709080 0.976084 58 1 0 7.328135 0.716850 1.872948 59 8 0 5.896907 0.641522 -1.384567 60 1 0 6.709812 1.082143 -1.080858 61 8 0 4.248614 -2.425023 -0.393575 62 1 0 3.878021 -2.350178 0.504126 63 6 0 2.835800 1.544441 1.558310 64 8 0 3.136687 2.100389 2.728125 65 8 0 1.709990 1.702330 1.114600 66 6 0 4.467653 2.207867 3.278337 67 1 0 4.735428 1.285044 3.793103 68 1 0 5.203656 2.432738 2.504380 69 1 0 4.404942 3.034819 3.986347 70 19 0 -0.863732 1.673218 0.500355 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1327642 0.0563826 0.0480863 Leave Link 202 at Thu Oct 23 02:13:42 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5881.4337857361 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 23 02:13:42 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.81D-04 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 Thu Oct 23 02:13:44 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 Thu Oct 23 02:13:44 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_input0081-185347/Gau-62841.chk" B after Tr= 0.000212 -0.003722 0.000003 Rot= 1.000000 -0.000421 -0.000102 -0.000134 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= -2771.83099983513 Leave Link 401 at Thu Oct 23 02:13:55 2014, MaxMem= 1048576000 cpu: 90.5 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00307247859 DIIS: error= 6.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00307247859 IErMin= 1 ErrMin= 6.74D-04 ErrMax= 6.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-03 BMatP= 1.18D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 RMSDP=8.64D-05 MaxDP=4.29D-03 OVMax= 6.60D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.64D-05 CP: 1.00D+00 E= -2772.00528953388 Delta-E= -0.002217055293 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00528953388 IErMin= 2 ErrMin= 1.21D-04 ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 1.18D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: -0.575D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.574D-01 0.106D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=1.36D-03 DE=-2.22D-03 OVMax= 3.02D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.89D-05 CP: 1.00D+00 1.07D+00 E= -2772.00527988441 Delta-E= 0.000009649471 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00528953388 IErMin= 2 ErrMin= 1.21D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-05 BMatP= 2.54D-05 IDIUse=3 WtCom= 4.51D-01 WtEn= 5.49D-01 Coeff-Com: -0.520D-01 0.667D+00 0.385D+00 Coeff-En: 0.000D+00 0.577D+00 0.423D+00 Coeff: -0.234D-01 0.618D+00 0.406D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=1.00D-03 DE= 9.65D-06 OVMax= 2.45D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.83D-06 CP: 1.00D+00 1.09D+00 4.00D-01 E= -2772.00532210139 Delta-E= -0.000042216978 Rises=F Damp=F DIIS: error= 2.90D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00532210139 IErMin= 4 ErrMin= 2.90D-05 ErrMax= 2.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-06 BMatP= 2.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.204D+00 0.221D+00 0.593D+00 Coeff: -0.185D-01 0.204D+00 0.221D+00 0.593D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=3.20D-04 DE=-4.22D-05 OVMax= 8.29D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.01D-06 CP: 1.00D+00 1.09D+00 4.81D-01 7.13D-01 E= -2772.00532400605 Delta-E= -0.000001904667 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00532400605 IErMin= 5 ErrMin= 1.20D-05 ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-07 BMatP= 2.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02 0.347D-01 0.899D-01 0.405D+00 0.475D+00 Coeff: -0.429D-02 0.347D-01 0.899D-01 0.405D+00 0.475D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=8.49D-05 DE=-1.90D-06 OVMax= 2.31D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.11D-07 CP: 1.00D+00 1.10D+00 4.83D-01 8.09D-01 5.84D-01 E= -2772.00532445879 Delta-E= -0.000000452737 Rises=F Damp=F DIIS: error= 2.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00532445879 IErMin= 6 ErrMin= 2.01D-06 ErrMax= 2.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 5.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-03-0.339D-02 0.209D-01 0.129D+00 0.209D+00 0.645D+00 Coeff: -0.291D-03-0.339D-02 0.209D-01 0.129D+00 0.209D+00 0.645D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=2.27D-05 DE=-4.53D-07 OVMax= 2.50D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 1.10D+00 4.87D-01 8.20D-01 6.10D-01 CP: 7.41D-01 E= -2772.00532446868 Delta-E= -0.000000009892 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00532446868 IErMin= 7 ErrMin= 1.98D-06 ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-09 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-03-0.623D-02 0.237D-02 0.317D-01 0.728D-01 0.389D+00 Coeff-Com: 0.510D+00 Coeff: 0.303D-03-0.623D-02 0.237D-02 0.317D-01 0.728D-01 0.389D+00 Coeff: 0.510D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.81D-08 MaxDP=1.06D-05 DE=-9.89D-09 OVMax= 1.82D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.19D-08 CP: 1.00D+00 1.10D+00 4.87D-01 8.22D-01 6.17D-01 CP: 7.80D-01 6.43D-01 E= -2772.00532447111 Delta-E= -0.000000002428 Rises=F Damp=F DIIS: error= 6.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00532447111 IErMin= 8 ErrMin= 6.06D-07 ErrMax= 6.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-10 BMatP= 3.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-03-0.355D-02-0.118D-02 0.372D-02 0.186D-01 0.159D+00 Coeff-Com: 0.321D+00 0.502D+00 Coeff: 0.228D-03-0.355D-02-0.118D-02 0.372D-02 0.186D-01 0.159D+00 Coeff: 0.321D+00 0.502D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=3.75D-06 DE=-2.43D-09 OVMax= 6.00D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.54D-08 CP: 1.00D+00 1.10D+00 4.87D-01 8.23D-01 6.18D-01 CP: 8.00D-01 7.06D-01 6.94D-01 E= -2772.00532447169 Delta-E= -0.000000000575 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00532447169 IErMin= 9 ErrMin= 1.22D-07 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-11 BMatP= 5.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.784D-04-0.996D-03-0.964D-03-0.245D-02-0.612D-03 0.306D-01 Coeff-Com: 0.103D+00 0.281D+00 0.591D+00 Coeff: 0.784D-04-0.996D-03-0.964D-03-0.245D-02-0.612D-03 0.306D-01 Coeff: 0.103D+00 0.281D+00 0.591D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.61D-06 DE=-5.75D-10 OVMax= 1.62D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.90D-09 CP: 1.00D+00 1.10D+00 4.87D-01 8.23D-01 6.19D-01 CP: 8.05D-01 7.21D-01 7.46D-01 7.43D-01 E= -2772.00532447179 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 5.20D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00532447179 IErMin=10 ErrMin= 5.20D-08 ErrMax= 5.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-12 BMatP= 5.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-04-0.541D-04-0.348D-03-0.173D-02-0.282D-02-0.431D-02 Coeff-Com: 0.129D-01 0.850D-01 0.317D+00 0.594D+00 Coeff: 0.117D-04-0.541D-04-0.348D-03-0.173D-02-0.282D-02-0.431D-02 Coeff: 0.129D-01 0.850D-01 0.317D+00 0.594D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.56D-09 MaxDP=5.02D-07 DE=-1.04D-10 OVMax= 5.64D-07 SCF Done: E(RB3LYP) = -2772.00532447 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0072 KE= 2.752196722959D+03 PE=-1.824520638015D+04 EE= 6.839570546985D+03 Leave Link 502 at Thu Oct 23 02:16:33 2014, MaxMem= 1048576000 cpu: 1254.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:16:33 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 02:16:33 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 Thu Oct 23 02:17:23 2014, MaxMem= 1048576000 cpu: 398.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.79210046D-01-3.69629782D-01 2.53641825D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082978 0.000006984 -0.000180019 2 6 0.000143982 0.000602516 -0.000662732 3 6 0.000058885 0.000570725 -0.000181898 4 6 0.000600626 -0.000103255 -0.000156551 5 6 -0.000247742 -0.000015826 -0.000207939 6 1 0.000011267 0.000056838 0.000040387 7 1 0.000024661 -0.000205438 0.000073162 8 1 -0.000019587 -0.000058502 -0.000057642 9 1 0.000024096 -0.000026402 0.000006487 10 8 -0.000052490 -0.000013729 0.000470908 11 8 -0.000032800 -0.000621395 0.000358202 12 8 0.000514516 0.000147837 -0.000000576 13 1 -0.000139047 -0.000008360 0.000009753 14 8 -0.001196643 -0.000083522 0.000302393 15 1 0.000113674 -0.000313068 0.000118213 16 6 0.000198768 -0.000137111 0.000017580 17 8 0.000124408 0.000212762 0.000088545 18 8 0.000132542 -0.000042389 -0.000113786 19 6 -0.000225767 -0.000086906 0.000010066 20 1 0.000035840 0.000013340 0.000000925 21 1 0.000028139 -0.000062834 -0.000016204 22 1 0.000055644 -0.000026253 0.000042242 23 6 -0.000098503 0.000036948 0.000243013 24 6 0.000141211 -0.000000195 0.000040161 25 6 -0.000021167 -0.000043069 -0.000064525 26 6 0.000070933 0.000026816 -0.000040995 27 6 0.000104481 0.000016718 0.000080434 28 1 0.000002515 -0.000028270 -0.000004843 29 1 0.000011741 -0.000035984 0.000040820 30 1 0.000031259 -0.000054586 0.000006611 31 1 0.000022015 -0.000012062 -0.000031678 32 1 -0.000022902 0.000015896 0.000027844 33 8 -0.000042764 0.000040705 -0.000045925 34 8 -0.000167891 0.000008126 0.000035969 35 8 -0.000054696 0.000020114 0.000034339 36 1 -0.000028806 -0.000037486 -0.000026843 37 8 0.000011292 -0.000086830 0.000017286 38 1 0.000011225 0.000041303 -0.000019813 39 6 0.001027078 0.000253049 -0.000066065 40 8 -0.000844806 0.000180253 -0.000222572 41 8 -0.000144981 -0.000170934 -0.000098458 42 6 0.000156811 -0.000154393 0.000131930 43 1 -0.000033099 -0.000011939 -0.000009591 44 1 -0.000023103 0.000027515 -0.000012884 45 1 -0.000003646 0.000005624 -0.000016381 46 6 -0.000357708 0.000092334 -0.000229684 47 6 -0.000501162 -0.000058236 0.000146342 48 6 0.000128760 0.000021904 -0.000027343 49 6 -0.000074877 0.000079653 0.000049440 50 6 0.000109241 0.000009785 0.000072131 51 1 0.000038901 0.000032189 0.000007251 52 1 -0.000020119 0.000038113 -0.000027206 53 1 -0.000006535 -0.000011663 -0.000008574 54 1 -0.000031085 -0.000001495 -0.000045841 55 1 0.000031836 -0.000060860 0.000016827 56 8 0.000558491 -0.000179237 -0.000072455 57 8 -0.000092487 0.000326861 -0.000182343 58 1 0.000147061 -0.000113563 0.000234944 59 8 0.000300920 -0.000067271 0.000073515 60 1 -0.000324205 -0.000059521 -0.000056390 61 8 0.000045774 -0.000078102 0.000033554 62 1 0.000025410 0.000034156 -0.000032975 63 6 0.000230940 0.000166817 -0.000007691 64 8 -0.000163420 -0.000073637 0.000020570 65 8 0.000018685 -0.000109939 0.000019197 66 6 0.000226891 0.000013605 -0.000068549 67 1 -0.000048209 -0.000016658 0.000045503 68 1 -0.000033967 0.000012183 0.000038041 69 1 -0.000019282 0.000004891 -0.000003568 70 19 -0.000530000 0.000154357 0.000045956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196643 RMS 0.000204611 Leave Link 716 at Thu Oct 23 02:17:23 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002088121 RMS 0.000210347 Search for a local minimum. Step number 63 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21035D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 58 61 62 63 DE= -4.90D-05 DEPred=-3.58D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 4.7299D+00 3.6943D-01 Trust test= 1.37D+00 RLast= 1.23D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 0 ITU= 1 0 1 1 1 1 1 1 1 0 0 1 1 1 1 0 1 1 1 0 ITU= 0 -1 1 0 1 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 ITU= 1 1 0 Eigenvalues --- 0.00183 0.00226 0.00320 0.00383 0.00416 Eigenvalues --- 0.00489 0.00590 0.00676 0.00780 0.00871 Eigenvalues --- 0.00925 0.00940 0.01018 0.01231 0.01314 Eigenvalues --- 0.01463 0.01523 0.01554 0.01577 0.01631 Eigenvalues --- 0.01675 0.01793 0.01876 0.01958 0.02222 Eigenvalues --- 0.02396 0.02466 0.02659 0.02769 0.02870 Eigenvalues --- 0.03267 0.03415 0.03630 0.04063 0.04201 Eigenvalues --- 0.04312 0.04496 0.04559 0.04667 0.04731 Eigenvalues --- 0.04808 0.04903 0.05041 0.05062 0.05268 Eigenvalues --- 0.05341 0.05556 0.05678 0.05813 0.05871 Eigenvalues --- 0.06085 0.06119 0.06302 0.06423 0.06491 Eigenvalues --- 0.06623 0.06665 0.06804 0.07043 0.07132 Eigenvalues --- 0.07228 0.07242 0.07477 0.07539 0.07694 Eigenvalues --- 0.07701 0.08174 0.08697 0.08815 0.09184 Eigenvalues --- 0.09661 0.09804 0.10149 0.10234 0.10369 Eigenvalues --- 0.10484 0.10620 0.10711 0.10819 0.10896 Eigenvalues --- 0.11252 0.12243 0.12770 0.13237 0.14433 Eigenvalues --- 0.15081 0.15298 0.15502 0.15652 0.15797 Eigenvalues --- 0.15907 0.15953 0.16000 0.16008 0.16018 Eigenvalues --- 0.16050 0.16057 0.16159 0.16189 0.16472 Eigenvalues --- 0.16548 0.16863 0.17107 0.17322 0.17538 Eigenvalues --- 0.17790 0.18014 0.18137 0.18235 0.19981 Eigenvalues --- 0.20348 0.20606 0.21165 0.21446 0.22331 Eigenvalues --- 0.22407 0.23121 0.23962 0.24158 0.24354 Eigenvalues --- 0.24762 0.24983 0.25113 0.25506 0.26039 Eigenvalues --- 0.26111 0.26537 0.26997 0.27132 0.27387 Eigenvalues --- 0.27875 0.27999 0.28988 0.29314 0.29811 Eigenvalues --- 0.30362 0.30721 0.30768 0.31265 0.31340 Eigenvalues --- 0.31486 0.31570 0.31670 0.31752 0.31781 Eigenvalues --- 0.31897 0.31943 0.32138 0.32192 0.32269 Eigenvalues --- 0.32401 0.33427 0.33957 0.33994 0.34014 Eigenvalues --- 0.34084 0.34215 0.34247 0.34291 0.34322 Eigenvalues --- 0.34398 0.34406 0.35029 0.35643 0.38280 Eigenvalues --- 0.39081 0.40478 0.40817 0.41254 0.42035 Eigenvalues --- 0.42445 0.42545 0.42848 0.43314 0.43713 Eigenvalues --- 0.44130 0.44577 0.44727 0.45135 0.45380 Eigenvalues --- 0.45673 0.46344 0.47577 0.48123 0.49701 Eigenvalues --- 0.51910 0.53139 0.55302 0.56248 0.56709 Eigenvalues --- 0.57389 0.57650 0.57983 0.58154 0.58796 Eigenvalues --- 0.59713 0.66849 0.75597 0.91623 0.95340 Eigenvalues --- 0.98515 0.99286 2.11704 2.38424 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-2.07262290D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.06D-04 SmlDif= 1.00D-05 RMS Error= 0.3877278772D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.19447 -0.12493 -0.45653 0.41806 -0.03106 Iteration 1 RMS(Cart)= 0.01883831 RMS(Int)= 0.00037064 Iteration 2 RMS(Cart)= 0.00041036 RMS(Int)= 0.00004798 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00004798 ITry= 1 IFail=0 DXMaxC= 1.18D-01 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53409 0.00023 0.00038 0.00014 0.00053 2.53461 R2 2.58021 -0.00052 -0.00001 -0.00048 -0.00050 2.57971 R3 2.84613 0.00006 0.00043 0.00009 0.00052 2.84664 R4 2.89902 0.00011 -0.00014 0.00039 0.00026 2.89928 R5 2.06129 0.00002 0.00028 -0.00024 0.00004 2.06133 R6 2.70548 -0.00005 0.00042 0.00085 0.00126 2.70675 R7 2.67124 -0.00045 -0.00067 -0.00039 -0.00106 2.67018 R8 2.89720 0.00063 0.00089 0.00079 0.00167 2.89888 R9 2.07649 -0.00006 -0.00019 -0.00003 -0.00022 2.07627 R10 2.68006 0.00025 0.00055 0.00003 0.00059 2.68065 R11 2.85397 0.00001 -0.00100 -0.00064 -0.00164 2.85233 R12 2.07538 -0.00018 -0.00051 0.00002 -0.00049 2.07489 R13 2.69850 0.00072 0.00044 0.00136 0.00181 2.70031 R14 2.04915 -0.00004 -0.00005 0.00002 -0.00002 2.04913 R15 2.69457 -0.00023 0.00009 -0.00021 -0.00012 2.69445 R16 1.84061 -0.00011 0.00031 -0.00002 0.00029 1.84090 R17 1.83325 -0.00004 -0.00017 -0.00025 -0.00042 1.83284 R18 2.51691 0.00010 -0.00039 0.00004 -0.00036 2.51655 R19 2.30293 0.00010 0.00002 -0.00001 0.00001 2.30293 R20 2.72357 0.00018 -0.00003 0.00048 0.00045 2.72402 R21 2.06090 0.00000 -0.00004 -0.00005 -0.00009 2.06080 R22 2.06582 -0.00005 0.00001 -0.00012 -0.00012 2.06570 R23 2.06260 0.00001 -0.00003 0.00008 0.00005 2.06265 R24 2.91728 -0.00021 -0.00024 -0.00014 -0.00038 2.91690 R25 2.06559 0.00002 -0.00005 0.00003 -0.00003 2.06556 R26 2.69958 0.00004 0.00046 -0.00025 0.00021 2.69979 R27 2.88430 0.00048 0.00062 0.00037 0.00099 2.88529 R28 2.90144 0.00018 0.00015 0.00009 0.00024 2.90168 R29 2.07262 0.00004 0.00004 0.00000 0.00004 2.07266 R30 2.69019 0.00022 0.00013 0.00029 0.00042 2.69061 R31 2.67820 0.00004 -0.00004 -0.00012 -0.00016 2.67804 R32 2.93715 -0.00008 -0.00001 -0.00013 -0.00014 2.93701 R33 2.08109 0.00006 0.00010 0.00007 0.00017 2.08126 R34 2.66926 -0.00006 -0.00018 -0.00010 -0.00028 2.66898 R35 2.92572 0.00000 0.00005 -0.00018 -0.00013 2.92559 R36 2.07639 0.00003 0.00005 0.00003 0.00008 2.07646 R37 2.67594 0.00000 -0.00007 -0.00004 -0.00011 2.67584 R38 2.07269 0.00001 -0.00008 -0.00004 -0.00012 2.07256 R39 2.70058 0.00008 0.00024 0.00039 0.00062 2.70120 R40 1.85966 -0.00004 -0.00005 -0.00004 -0.00009 1.85957 R41 1.83316 -0.00004 -0.00001 -0.00002 -0.00002 1.83314 R42 2.50764 0.00010 0.00031 0.00012 0.00043 2.50806 R43 2.30990 -0.00013 -0.00022 -0.00001 -0.00023 2.30968 R44 7.02134 0.00013 0.00958 -0.00079 0.00879 7.03013 R45 2.74088 -0.00019 -0.00006 -0.00040 -0.00046 2.74042 R46 2.06399 0.00003 0.00004 0.00006 0.00009 2.06408 R47 2.06267 0.00001 0.00000 0.00000 0.00000 2.06267 R48 2.05675 0.00001 0.00001 0.00003 0.00003 2.05679 R49 2.90414 0.00003 0.00019 -0.00002 0.00017 2.90431 R50 2.07670 0.00004 0.00007 -0.00003 0.00004 2.07674 R51 2.70136 0.00025 -0.00025 0.00031 0.00006 2.70142 R52 2.89696 -0.00013 -0.00005 -0.00001 -0.00006 2.89691 R53 2.92461 0.00000 0.00026 0.00019 0.00045 2.92506 R54 2.06754 0.00007 -0.00011 0.00004 -0.00007 2.06747 R55 2.69970 -0.00044 0.00016 -0.00066 -0.00050 2.69920 R56 2.65880 0.00019 0.00009 0.00038 0.00046 2.65926 R57 2.89784 0.00001 -0.00026 0.00010 -0.00016 2.89768 R58 2.07570 -0.00003 0.00011 -0.00010 0.00001 2.07571 R59 2.68159 -0.00013 -0.00025 -0.00004 -0.00029 2.68130 R60 2.97159 0.00006 -0.00015 -0.00018 -0.00033 2.97126 R61 2.06495 0.00001 0.00002 0.00000 0.00002 2.06497 R62 2.70254 0.00004 0.00019 0.00020 0.00039 2.70293 R63 2.05361 0.00004 0.00000 -0.00006 -0.00006 2.05355 R64 1.83217 0.00027 -0.00029 0.00026 -0.00002 1.83214 R65 1.83916 -0.00032 0.00011 -0.00024 -0.00013 1.83903 R66 1.84072 -0.00004 0.00006 0.00001 0.00007 1.84079 R67 2.51275 0.00000 -0.00026 -0.00011 -0.00037 2.51238 R68 2.30613 -0.00004 0.00000 0.00003 0.00003 2.30615 R69 2.72917 0.00012 0.00013 0.00028 0.00041 2.72958 R70 2.05997 0.00003 0.00005 0.00003 0.00008 2.06005 R71 2.06255 -0.00005 -0.00003 -0.00013 -0.00016 2.06240 R72 2.06063 0.00000 -0.00002 -0.00002 -0.00004 2.06059 A1 2.17280 0.00008 0.00037 0.00020 0.00056 2.17335 A2 2.18257 0.00054 -0.00019 -0.00049 -0.00067 2.18190 A3 1.90621 -0.00064 -0.00006 0.00009 0.00004 1.90625 A4 1.96034 0.00001 0.00000 0.00009 0.00009 1.96044 A5 1.93332 0.00010 -0.00018 -0.00020 -0.00039 1.93294 A6 1.93936 0.00033 0.00036 -0.00037 -0.00001 1.93935 A7 1.91137 -0.00005 -0.00062 -0.00021 -0.00083 1.91054 A8 1.95429 0.00006 -0.00063 0.00012 -0.00051 1.95377 A9 1.75493 -0.00051 0.00115 0.00061 0.00177 1.75669 A10 1.90086 -0.00013 0.00034 0.00012 0.00044 1.90130 A11 1.89863 0.00004 -0.00025 0.00013 -0.00012 1.89851 A12 1.93979 -0.00013 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0.00696 1.29694 D157 0.94528 0.00004 0.00043 0.00071 0.00114 0.94642 D158 3.05024 0.00002 0.00059 0.00046 0.00104 3.05129 D159 -1.21749 0.00000 0.00082 0.00055 0.00136 -1.21613 D160 3.01575 0.00003 0.00023 0.00057 0.00080 3.01655 D161 -1.16247 0.00002 0.00039 0.00032 0.00071 -1.16176 D162 0.85298 -0.00001 0.00062 0.00040 0.00103 0.85401 D163 -1.17972 0.00000 0.00053 0.00053 0.00106 -1.17866 D164 0.92525 -0.00001 0.00069 0.00028 0.00097 0.92621 D165 2.94070 -0.00003 0.00092 0.00037 0.00129 2.94198 D166 0.82714 -0.00004 -0.00424 -0.00192 -0.00616 0.82098 D167 2.94119 -0.00008 -0.00415 -0.00214 -0.00629 2.93489 D168 -1.28138 -0.00006 -0.00407 -0.00208 -0.00616 -1.28754 D169 -2.32072 -0.00004 -0.00046 -0.00153 -0.00199 -2.32271 D170 -0.28186 0.00001 -0.00085 -0.00140 -0.00224 -0.28411 D171 1.83860 0.00002 -0.00050 -0.00137 -0.00187 1.83673 D172 1.87657 -0.00004 -0.00071 -0.00146 -0.00216 1.87441 D173 -2.36775 0.00001 -0.00110 -0.00132 -0.00242 -2.37017 D174 -0.24729 0.00002 -0.00075 -0.00129 -0.00204 -0.24933 D175 -0.17222 -0.00007 -0.00099 -0.00149 -0.00248 -0.17470 D176 1.86664 -0.00002 -0.00137 -0.00136 -0.00273 1.86391 D177 -2.29608 -0.00001 -0.00103 -0.00133 -0.00235 -2.29844 D178 1.64492 0.00000 0.00132 0.00147 0.00279 1.64771 D179 -0.52369 -0.00001 0.00152 0.00152 0.00304 -0.52065 D180 -2.60708 -0.00002 0.00144 0.00162 0.00306 -2.60401 D181 0.12813 0.00001 0.00526 0.00115 0.00641 0.13455 D182 -2.94432 -0.00007 0.00435 -0.00017 0.00418 -2.94014 D183 -1.46619 -0.00006 -0.00359 0.00029 -0.00330 -1.46949 D184 0.67181 0.00000 -0.00388 0.00063 -0.00324 0.66857 D185 2.74655 0.00000 -0.00377 0.00063 -0.00313 2.74342 Item Value Threshold Converged? Maximum Force 0.002088 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.117696 0.001800 NO RMS Displacement 0.018777 0.001200 NO Predicted change in Energy=-1.884285D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:17:24 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 -4.017504 0.304817 1.689532 2 6 0 -3.104744 -0.931403 -0.174556 3 6 0 -4.103330 -0.121285 -1.011461 4 6 0 -5.451382 -0.084785 -0.280268 5 6 0 -5.225686 0.429811 1.120628 6 1 0 -4.249059 -0.627327 -1.975752 7 1 0 -6.111440 0.607229 -0.819717 8 1 0 -5.998116 1.007372 1.616200 9 1 0 -3.388960 -1.981302 -0.092129 10 8 0 -2.967693 -0.369693 1.135910 11 8 0 -1.788026 -0.777655 -0.663615 12 8 0 -3.663311 1.217305 -1.175212 13 1 0 -2.906091 1.226940 -1.788006 14 8 0 -5.952455 -1.421938 -0.333374 15 1 0 -6.774624 -1.466126 0.179250 16 6 0 -3.523956 1.117772 2.857733 17 8 0 -4.253510 1.250153 3.963922 18 8 0 -2.466148 1.713833 2.753412 19 6 0 -5.360939 0.388545 4.294264 20 1 0 -5.313787 0.250552 5.375001 21 1 0 -6.299801 0.882759 4.031191 22 1 0 -5.286474 -0.574780 3.786481 23 6 0 -0.069808 -0.816321 -2.232690 24 6 0 1.006064 -1.203240 -0.091726 25 6 0 0.844812 -2.670682 -0.514076 26 6 0 -0.598374 -2.929379 -1.029653 27 6 0 -1.224400 -1.651400 -1.639280 28 1 0 0.535172 -1.437971 -2.897750 29 1 0 1.002403 -3.288207 0.384150 30 1 0 -0.499694 -3.665474 -1.839481 31 1 0 -1.963736 -1.917730 -2.404342 32 1 0 0.320298 -1.000989 0.740020 33 8 0 0.717511 -0.303236 -1.156603 34 8 0 2.304008 -0.957018 0.421160 35 8 0 1.737417 -3.017356 -1.552266 36 1 0 2.655655 -2.972016 -1.201382 37 8 0 -1.476554 -3.379600 -0.014206 38 1 0 -1.241490 -4.292615 0.214167 39 6 0 -0.596449 0.395363 -2.997990 40 8 0 -0.539831 0.185954 -4.307352 41 8 0 -1.040649 1.409352 -2.479958 42 6 0 -1.053633 1.238204 -5.162779 43 1 0 -2.117344 1.393355 -4.969153 44 1 0 -0.505912 2.164551 -4.980304 45 1 0 -0.892457 0.882420 -6.178685 46 6 0 3.883979 0.804264 0.734185 47 6 0 5.982426 -0.300294 0.886486 48 6 0 5.767740 -0.552568 -0.625528 49 6 0 4.357058 -1.090957 -0.892728 50 6 0 3.249841 -0.152940 -0.287422 51 1 0 4.446428 1.569319 0.180953 52 1 0 6.498415 -1.304429 -0.953166 53 1 0 4.226162 -1.163067 -1.975196 54 1 0 2.757548 0.414709 -1.072486 55 1 0 6.315880 -1.213006 1.389206 56 8 0 4.772702 0.049024 1.560830 57 8 0 6.948828 0.718249 0.980892 58 1 0 7.319918 0.725303 1.876563 59 8 0 5.892059 0.641515 -1.381798 60 1 0 6.701311 1.085817 -1.073943 61 8 0 4.243228 -2.422395 -0.382675 62 1 0 3.868712 -2.343637 0.513100 63 6 0 2.824723 1.549087 1.554695 64 8 0 3.120231 2.100795 2.727661 65 8 0 1.701150 1.708628 1.105899 66 6 0 4.449549 2.210166 3.282039 67 1 0 4.717343 1.286983 3.796240 68 1 0 5.187482 2.437629 2.510798 69 1 0 4.382699 3.035910 3.991047 70 19 0 -0.872304 1.675662 0.484036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1324172 0.0565574 0.0481837 Leave Link 202 at Thu Oct 23 02:17:24 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5882.8262049708 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 23 02:17:24 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.82D-04 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= 649 650 650 650 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:17:25 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:17:26 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_input0081-185347/Gau-62841.chk" B after Tr= -0.001926 -0.000689 -0.003429 Rot= 1.000000 -0.000083 0.000043 -0.000019 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= -2771.83105773557 Leave Link 401 at Thu Oct 23 02:17:37 2014, MaxMem= 1048576000 cpu: 91.6 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00350701338 DIIS: error= 1.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00350701338 IErMin= 1 ErrMin= 1.20D-03 ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 GapD= 0.907 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.85D-05 MaxDP=1.33D-02 OVMax= 1.05D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.85D-05 CP: 1.00D+00 E= -2772.00531942456 Delta-E= -0.001812411178 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00531942456 IErMin= 2 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-05 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: -0.397D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.397D-01 0.104D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=1.78D-03 DE=-1.81D-03 OVMax= 3.92D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.10D-05 CP: 1.00D+00 1.07D+00 E= -2772.00529709135 Delta-E= 0.000022333206 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00531942456 IErMin= 2 ErrMin= 1.23D-04 ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-05 BMatP= 2.81D-05 IDIUse=3 WtCom= 4.08D-01 WtEn= 5.92D-01 Coeff-Com: -0.484D-01 0.664D+00 0.384D+00 Coeff-En: 0.000D+00 0.633D+00 0.367D+00 Coeff: -0.198D-01 0.646D+00 0.374D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=1.44D-03 DE= 2.23D-05 OVMax= 3.13D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.57D-06 CP: 1.00D+00 1.09D+00 4.47D-01 E= -2772.00535399252 Delta-E= -0.000056901166 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00535399252 IErMin= 4 ErrMin= 3.26D-05 ErrMax= 3.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 2.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-01 0.234D+00 0.184D+00 0.603D+00 Coeff: -0.209D-01 0.234D+00 0.184D+00 0.603D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=2.68D-04 DE=-5.69D-05 OVMax= 7.91D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.30D-06 CP: 1.00D+00 1.10D+00 4.91D-01 7.88D-01 E= -2772.00535500313 Delta-E= -0.000001010612 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00535500313 IErMin= 5 ErrMin= 1.63D-05 ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-07 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-02 0.435D-01 0.571D-01 0.404D+00 0.501D+00 Coeff: -0.567D-02 0.435D-01 0.571D-01 0.404D+00 0.501D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=8.91D-05 DE=-1.01D-06 OVMax= 2.89D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.62D-07 CP: 1.00D+00 1.10D+00 4.90D-01 8.65D-01 6.12D-01 E= -2772.00535544886 Delta-E= -0.000000445729 Rises=F Damp=F DIIS: error= 6.38D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00535544886 IErMin= 6 ErrMin= 6.38D-06 ErrMax= 6.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-08 BMatP= 5.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-03-0.701D-02 0.541D-02 0.119D+00 0.243D+00 0.639D+00 Coeff: -0.171D-03-0.701D-02 0.541D-02 0.119D+00 0.243D+00 0.639D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.36D-07 MaxDP=3.14D-05 DE=-4.46D-07 OVMax= 5.79D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.26D-07 CP: 1.00D+00 1.10D+00 4.94D-01 8.85D-01 6.43D-01 CP: 7.07D-01 E= -2772.00535546632 Delta-E= -0.000000017457 Rises=F Damp=F DIIS: error= 3.61D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00535546632 IErMin= 7 ErrMin= 3.61D-06 ErrMax= 3.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-09 BMatP= 2.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-03-0.882D-02-0.216D-02 0.351D-01 0.106D+00 0.416D+00 Coeff-Com: 0.454D+00 Coeff: 0.451D-03-0.882D-02-0.216D-02 0.351D-01 0.106D+00 0.416D+00 Coeff: 0.454D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=1.74D-05 DE=-1.75D-08 OVMax= 3.00D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.88D-08 CP: 1.00D+00 1.10D+00 4.94D-01 8.86D-01 6.58D-01 CP: 7.60D-01 5.68D-01 E= -2772.00535547251 Delta-E= -0.000000006188 Rises=F Damp=F DIIS: error= 5.22D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00535547251 IErMin= 8 ErrMin= 5.22D-07 ErrMax= 5.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-10 BMatP= 8.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-03-0.472D-02-0.208D-02 0.640D-02 0.354D-01 0.182D+00 Coeff-Com: 0.279D+00 0.503D+00 Coeff: 0.304D-03-0.472D-02-0.208D-02 0.640D-02 0.354D-01 0.182D+00 Coeff: 0.279D+00 0.503D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.96D-08 MaxDP=4.98D-06 DE=-6.19D-09 OVMax= 6.18D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.72D-08 CP: 1.00D+00 1.10D+00 4.94D-01 8.86D-01 6.60D-01 CP: 7.75D-01 6.21D-01 7.02D-01 E= -2772.00535547302 Delta-E= -0.000000000518 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00535547302 IErMin= 9 ErrMin= 1.24D-07 ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-11 BMatP= 7.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.832D-04-0.108D-02-0.725D-03-0.197D-02 0.172D-02 0.303D-01 Coeff-Com: 0.710D-01 0.238D+00 0.663D+00 Coeff: 0.832D-04-0.108D-02-0.725D-03-0.197D-02 0.172D-02 0.303D-01 Coeff: 0.710D-01 0.238D+00 0.663D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.23D-06 DE=-5.18D-10 OVMax= 1.30D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.00D-09 CP: 1.00D+00 1.10D+00 4.94D-01 8.86D-01 6.60D-01 CP: 7.82D-01 6.31D-01 7.53D-01 8.43D-01 E= -2772.00535547303 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 6.41D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2772.00535547303 IErMin=10 ErrMin= 6.41D-08 ErrMax= 6.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-12 BMatP= 4.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-04-0.986D-04-0.179D-03-0.155D-02-0.245D-02-0.155D-02 Coeff-Com: 0.960D-02 0.702D-01 0.329D+00 0.597D+00 Coeff: 0.132D-04-0.986D-04-0.179D-03-0.155D-02-0.245D-02-0.155D-02 Coeff: 0.960D-02 0.702D-01 0.329D+00 0.597D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.10D-09 MaxDP=4.05D-07 DE=-7.28D-12 OVMax= 4.43D-07 SCF Done: E(RB3LYP) = -2772.00535547 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 KE= 2.752188606032D+03 PE=-1.824795023993D+04 EE= 6.840930073459D+03 Leave Link 502 at Thu Oct 23 02:20:14 2014, MaxMem= 1048576000 cpu: 1247.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:20:14 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 02:20:14 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 02:21:04 2014, MaxMem= 1048576000 cpu: 399.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.57969017D-01-3.55425732D-01 2.83387790D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011328 -0.000073224 -0.000090452 2 6 0.000126292 0.000136977 -0.000593665 3 6 -0.000335411 -0.000497686 -0.000070249 4 6 -0.000314807 0.000151908 0.000161953 5 6 0.000180446 -0.000075372 0.000080040 6 1 0.000087793 -0.000031677 -0.000015617 7 1 -0.000059432 0.000100370 -0.000028419 8 1 -0.000013417 0.000028836 -0.000051814 9 1 -0.000066404 -0.000011356 0.000027925 10 8 -0.000057987 0.000103324 0.000263824 11 8 -0.000144740 -0.000244172 0.000494363 12 8 0.000248115 0.000108676 0.000078174 13 1 -0.000194604 -0.000036157 -0.000030294 14 8 0.000676743 -0.000048993 -0.000242357 15 1 -0.000140206 0.000196009 -0.000015536 16 6 0.000317099 0.000009948 -0.000063450 17 8 -0.000045586 0.000130630 0.000138280 18 8 0.000022824 -0.000090328 -0.000069217 19 6 -0.000081734 -0.000029055 -0.000004389 20 1 0.000028753 0.000004019 -0.000001195 21 1 0.000004307 -0.000049781 -0.000024086 22 1 0.000015141 -0.000033544 0.000035567 23 6 -0.000046335 0.000128445 0.000174516 24 6 0.000123595 -0.000039067 0.000001573 25 6 -0.000066260 -0.000017239 -0.000012171 26 6 0.000073862 0.000025214 -0.000028074 27 6 -0.000026036 0.000121078 0.000061444 28 1 0.000009079 -0.000028084 -0.000011647 29 1 0.000012589 0.000009231 0.000016333 30 1 0.000004049 -0.000014509 -0.000008607 31 1 -0.000044757 -0.000013398 -0.000027744 32 1 0.000027565 0.000021701 0.000022370 33 8 0.000065813 0.000055925 0.000000191 34 8 -0.000015361 0.000077921 0.000016567 35 8 0.000005830 0.000022443 -0.000037211 36 1 -0.000012019 -0.000009353 0.000011816 37 8 -0.000035878 -0.000034960 0.000013747 38 1 -0.000011521 0.000022699 -0.000011505 39 6 0.001080075 0.000201791 -0.000505962 40 8 -0.000772797 -0.000022907 -0.000072024 41 8 -0.000183171 -0.000173190 0.000324261 42 6 0.000086342 -0.000103784 0.000085724 43 1 -0.000017574 0.000000099 -0.000006468 44 1 -0.000009237 0.000007033 -0.000007112 45 1 -0.000004749 -0.000004664 -0.000005550 46 6 -0.000384973 0.000105004 -0.000177045 47 6 -0.000447868 0.000072133 0.000085506 48 6 0.000203884 -0.000003377 0.000097944 49 6 -0.000092830 0.000013391 0.000012097 50 6 -0.000019499 -0.000084991 0.000126259 51 1 0.000017747 -0.000004936 0.000011183 52 1 -0.000001741 0.000044596 -0.000024593 53 1 -0.000000268 -0.000038094 -0.000011514 54 1 -0.000031353 0.000022520 -0.000064425 55 1 0.000025611 -0.000047456 0.000012937 56 8 0.000428986 -0.000224427 -0.000076964 57 8 -0.000027904 0.000190983 -0.000246287 58 1 0.000111144 -0.000080010 0.000235609 59 8 0.000162081 -0.000030967 0.000041570 60 1 -0.000205074 -0.000061154 -0.000065241 61 8 -0.000017749 0.000028971 0.000012036 62 1 0.000054674 -0.000013626 -0.000037435 63 6 0.000125233 0.000010858 -0.000059100 64 8 -0.000026933 0.000052910 0.000042997 65 8 -0.000033009 -0.000043056 -0.000016606 66 6 0.000088412 -0.000055486 0.000022431 67 1 -0.000033825 0.000033360 0.000033554 68 1 -0.000023082 0.000015533 -0.000005714 69 1 0.000011930 0.000013367 0.000013067 70 19 -0.000391209 0.000102178 0.000063883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080075 RMS 0.000167065 Leave Link 716 at Thu Oct 23 02:21:05 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000949903 RMS 0.000128561 Search for a local minimum. Step number 64 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12856D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 DE= -3.10D-05 DEPred=-1.88D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 4.7299D+00 5.2250D-01 Trust test= 1.65D+00 RLast= 1.74D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 0 1 0 1 1 1 1 1 1 1 0 0 1 1 1 1 0 1 1 1 ITU= 0 0 -1 1 0 1 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 ITU= -1 1 1 0 Eigenvalues --- 0.00191 0.00223 0.00293 0.00382 0.00404 Eigenvalues --- 0.00495 0.00594 0.00678 0.00777 0.00866 Eigenvalues --- 0.00917 0.00937 0.01016 0.01257 0.01317 Eigenvalues --- 0.01462 0.01524 0.01553 0.01577 0.01634 Eigenvalues --- 0.01674 0.01795 0.01882 0.01959 0.02227 Eigenvalues --- 0.02394 0.02465 0.02685 0.02755 0.02861 Eigenvalues --- 0.03267 0.03417 0.03620 0.04071 0.04201 Eigenvalues --- 0.04307 0.04503 0.04560 0.04668 0.04732 Eigenvalues --- 0.04812 0.04907 0.05041 0.05079 0.05267 Eigenvalues --- 0.05354 0.05558 0.05673 0.05810 0.05904 Eigenvalues --- 0.06095 0.06113 0.06303 0.06426 0.06500 Eigenvalues --- 0.06659 0.06673 0.06773 0.07016 0.07153 Eigenvalues --- 0.07222 0.07243 0.07497 0.07586 0.07690 Eigenvalues --- 0.07700 0.08192 0.08667 0.08820 0.09177 Eigenvalues --- 0.09694 0.09802 0.10143 0.10241 0.10369 Eigenvalues --- 0.10482 0.10627 0.10719 0.10816 0.10909 Eigenvalues --- 0.11299 0.12247 0.12746 0.13211 0.14380 Eigenvalues --- 0.15083 0.15303 0.15479 0.15664 0.15812 Eigenvalues --- 0.15888 0.15953 0.15982 0.16010 0.16017 Eigenvalues --- 0.16043 0.16056 0.16141 0.16199 0.16475 Eigenvalues --- 0.16678 0.16739 0.17113 0.17207 0.17473 Eigenvalues --- 0.17834 0.18031 0.18165 0.18244 0.20004 Eigenvalues --- 0.20446 0.20747 0.21389 0.21457 0.22336 Eigenvalues --- 0.22418 0.23111 0.23981 0.24124 0.24360 Eigenvalues --- 0.24779 0.24986 0.25118 0.25510 0.26079 Eigenvalues --- 0.26123 0.26538 0.26916 0.27283 0.27414 Eigenvalues --- 0.27881 0.27972 0.28976 0.29275 0.29797 Eigenvalues --- 0.30326 0.30767 0.30853 0.31251 0.31353 Eigenvalues --- 0.31490 0.31567 0.31678 0.31752 0.31781 Eigenvalues --- 0.31893 0.31950 0.32153 0.32209 0.32244 Eigenvalues --- 0.32437 0.33439 0.33952 0.33995 0.34016 Eigenvalues --- 0.34084 0.34215 0.34250 0.34296 0.34323 Eigenvalues --- 0.34399 0.34406 0.35058 0.35710 0.38048 Eigenvalues --- 0.39153 0.40453 0.40810 0.41235 0.42022 Eigenvalues --- 0.42541 0.42607 0.42838 0.43428 0.43805 Eigenvalues --- 0.44133 0.44595 0.44661 0.45060 0.45390 Eigenvalues --- 0.45877 0.46194 0.47586 0.48110 0.49703 Eigenvalues --- 0.51906 0.53127 0.55291 0.56285 0.56735 Eigenvalues --- 0.57411 0.57647 0.57993 0.58155 0.58881 Eigenvalues --- 0.59761 0.66791 0.77007 0.90970 0.95357 Eigenvalues --- 0.98516 0.99244 1.98502 2.38643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-7.95779890D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.02D-04 SmlDif= 1.00D-05 RMS Error= 0.2482793627D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.13703 -0.03024 0.08782 -0.10225 -0.09236 Iteration 1 RMS(Cart)= 0.00914405 RMS(Int)= 0.00007990 Iteration 2 RMS(Cart)= 0.00007966 RMS(Int)= 0.00001750 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001750 ITry= 1 IFail=0 DXMaxC= 7.36D-02 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53461 0.00007 -0.00014 -0.00003 -0.00017 2.53445 R2 2.57971 -0.00037 0.00003 -0.00017 -0.00014 2.57957 R3 2.84664 0.00006 -0.00013 0.00014 0.00001 2.84665 R4 2.89928 -0.00014 0.00021 0.00011 0.00032 2.89960 R5 2.06133 0.00003 -0.00014 0.00017 0.00003 2.06135 R6 2.70675 0.00002 -0.00015 0.00053 0.00038 2.70713 R7 2.67018 -0.00057 0.00034 -0.00089 -0.00055 2.66962 R8 2.89888 -0.00025 -0.00038 -0.00030 -0.00068 2.89820 R9 2.07627 0.00002 0.00005 -0.00014 -0.00008 2.07619 R10 2.68065 0.00008 -0.00024 0.00056 0.00031 2.68097 R11 2.85233 0.00019 0.00030 0.00006 0.00036 2.85269 R12 2.07489 0.00012 0.00023 -0.00006 0.00017 2.07506 R13 2.70031 -0.00032 -0.00032 -0.00029 -0.00061 2.69970 R14 2.04913 0.00000 0.00007 -0.00003 0.00004 2.04917 R15 2.69445 -0.00026 0.00006 -0.00013 -0.00007 2.69438 R16 1.84090 -0.00013 0.00013 -0.00016 -0.00003 1.84087 R17 1.83284 0.00010 0.00014 0.00010 0.00023 1.83307 R18 2.51655 0.00016 -0.00011 0.00018 0.00007 2.51662 R19 2.30293 -0.00002 0.00011 -0.00003 0.00007 2.30301 R20 2.72402 0.00009 -0.00002 0.00033 0.00031 2.72433 R21 2.06080 0.00000 0.00003 -0.00003 0.00000 2.06081 R22 2.06570 -0.00002 0.00002 -0.00005 -0.00003 2.06567 R23 2.06265 0.00001 -0.00006 0.00003 -0.00003 2.06262 R24 2.91690 -0.00014 0.00006 0.00008 0.00014 2.91704 R25 2.06556 0.00003 -0.00001 0.00009 0.00008 2.06564 R26 2.69979 -0.00001 -0.00006 -0.00024 -0.00029 2.69949 R27 2.88529 0.00014 0.00002 0.00004 0.00005 2.88535 R28 2.90168 0.00007 -0.00007 0.00013 0.00006 2.90174 R29 2.07266 0.00000 0.00003 0.00000 0.00003 2.07269 R30 2.69061 0.00008 -0.00001 0.00007 0.00006 2.69067 R31 2.67804 -0.00013 0.00001 -0.00019 -0.00018 2.67786 R32 2.93701 0.00000 -0.00007 0.00000 -0.00006 2.93694 R33 2.08126 0.00001 0.00002 0.00003 0.00005 2.08130 R34 2.66898 0.00001 -0.00008 -0.00001 -0.00009 2.66889 R35 2.92559 -0.00005 0.00003 -0.00033 -0.00030 2.92529 R36 2.07646 0.00002 0.00001 0.00003 0.00005 2.07651 R37 2.67584 0.00004 -0.00012 0.00007 -0.00005 2.67579 R38 2.07256 0.00005 -0.00003 0.00004 0.00001 2.07258 R39 2.70120 -0.00015 0.00018 -0.00020 -0.00002 2.70118 R40 1.85957 -0.00001 0.00001 -0.00003 -0.00002 1.85955 R41 1.83314 -0.00003 0.00000 -0.00005 -0.00004 1.83309 R42 2.50806 0.00000 0.00016 0.00006 0.00022 2.50829 R43 2.30968 0.00006 -0.00005 -0.00009 -0.00014 2.30954 R44 7.03013 0.00012 -0.00083 0.00589 0.00506 7.03519 R45 2.74042 -0.00013 -0.00007 -0.00032 -0.00040 2.74002 R46 2.06408 0.00001 0.00003 0.00006 0.00009 2.06417 R47 2.06267 0.00000 -0.00001 -0.00001 -0.00001 2.06266 R48 2.05679 0.00001 0.00001 0.00002 0.00003 2.05682 R49 2.90431 -0.00008 0.00007 -0.00026 -0.00019 2.90412 R50 2.07674 0.00000 0.00002 0.00001 0.00003 2.07677 R51 2.70142 0.00022 -0.00017 0.00042 0.00025 2.70167 R52 2.89691 -0.00005 0.00000 -0.00016 -0.00016 2.89675 R53 2.92506 -0.00005 0.00020 -0.00015 0.00006 2.92512 R54 2.06747 0.00006 -0.00008 0.00008 0.00000 2.06747 R55 2.69920 -0.00030 0.00017 -0.00069 -0.00053 2.69867 R56 2.65926 0.00013 -0.00002 0.00046 0.00044 2.65971 R57 2.89768 0.00005 -0.00013 0.00006 -0.00007 2.89761 R58 2.07571 -0.00002 0.00003 -0.00001 0.00002 2.07573 R59 2.68130 -0.00008 0.00000 -0.00020 -0.00021 2.68110 R60 2.97126 0.00004 0.00005 -0.00006 -0.00001 2.97125 R61 2.06497 0.00001 0.00000 0.00001 0.00002 2.06499 R62 2.70293 -0.00002 0.00014 0.00003 0.00017 2.70310 R63 2.05355 0.00007 -0.00002 0.00009 0.00006 2.05362 R64 1.83214 0.00026 -0.00021 0.00029 0.00009 1.83223 R65 1.83903 -0.00022 0.00011 -0.00025 -0.00014 1.83889 R66 1.84079 -0.00005 0.00005 -0.00005 0.00000 1.84079 R67 2.51238 0.00012 -0.00004 0.00003 -0.00001 2.51237 R68 2.30615 0.00003 -0.00005 0.00007 0.00002 2.30617 R69 2.72958 0.00007 0.00004 0.00019 0.00022 2.72980 R70 2.06005 -0.00002 0.00001 -0.00001 0.00000 2.06005 R71 2.06240 -0.00001 0.00002 -0.00005 -0.00003 2.06236 R72 2.06059 0.00002 -0.00001 0.00003 0.00002 2.06061 A1 2.17335 -0.00004 0.00013 0.00006 0.00018 2.17353 A2 2.18190 0.00036 -0.00038 -0.00041 -0.00079 2.18111 A3 1.90625 -0.00032 0.00017 0.00039 0.00056 1.90681 A4 1.96044 0.00002 0.00016 0.00000 0.00016 1.96060 A5 1.93294 0.00009 0.00041 0.00005 0.00046 1.93339 A6 1.93935 -0.00004 -0.00108 -0.00011 -0.00119 1.93816 A7 1.91054 0.00001 -0.00004 -0.00035 -0.00039 1.91016 A8 1.95377 0.00023 0.00003 0.00031 0.00034 1.95412 A9 1.75669 -0.00034 0.00057 0.00011 0.00069 1.75738 A10 1.90130 -0.00003 0.00017 0.00024 0.00041 1.90171 A11 1.89851 0.00004 -0.00034 -0.00022 -0.00056 1.89795 A12 1.93836 -0.00006 0.00031 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0.00046 0.00023 0.94665 D158 3.05129 0.00001 -0.00011 0.00047 0.00036 3.05164 D159 -1.21613 -0.00002 -0.00005 0.00042 0.00037 -1.21576 D160 3.01655 0.00001 -0.00045 0.00073 0.00028 3.01683 D161 -1.16176 0.00002 -0.00033 0.00074 0.00041 -1.16135 D162 0.85401 -0.00001 -0.00027 0.00069 0.00042 0.85443 D163 -1.17866 -0.00003 -0.00040 0.00084 0.00044 -1.17821 D164 0.92621 -0.00002 -0.00028 0.00085 0.00057 0.92678 D165 2.94198 -0.00005 -0.00022 0.00080 0.00058 2.94257 D166 0.82098 0.00001 -0.00122 0.00095 -0.00027 0.82071 D167 2.93489 -0.00003 -0.00096 0.00026 -0.00070 2.93419 D168 -1.28754 -0.00003 -0.00099 0.00043 -0.00056 -1.28810 D169 -2.32271 -0.00003 0.00062 -0.00136 -0.00074 -2.32346 D170 -0.28411 0.00001 0.00039 -0.00132 -0.00093 -0.28504 D171 1.83673 0.00001 0.00056 -0.00120 -0.00064 1.83609 D172 1.87441 -0.00004 0.00049 -0.00154 -0.00105 1.87335 D173 -2.37017 0.00000 0.00026 -0.00151 -0.00125 -2.37142 D174 -0.24933 0.00000 0.00043 -0.00138 -0.00095 -0.25028 D175 -0.17470 -0.00004 0.00039 -0.00145 -0.00106 -0.17576 D176 1.86391 -0.00001 0.00016 -0.00141 -0.00125 1.86266 D177 -2.29844 0.00000 0.00033 -0.00129 -0.00095 -2.29939 D178 1.64771 -0.00002 0.00109 0.00038 0.00147 1.64918 D179 -0.52065 -0.00001 0.00109 0.00051 0.00160 -0.51904 D180 -2.60401 -0.00003 0.00107 0.00057 0.00164 -2.60237 D181 0.13455 -0.00005 0.00401 -0.00078 0.00324 0.13778 D182 -2.94014 -0.00006 0.00340 -0.00067 0.00273 -2.93741 D183 -1.46949 -0.00005 -0.00338 -0.00108 -0.00446 -1.47395 D184 0.66857 -0.00001 -0.00363 -0.00087 -0.00450 0.66407 D185 2.74342 -0.00002 -0.00353 -0.00091 -0.00444 2.73898 Item Value Threshold Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.073607 0.001800 NO RMS Displacement 0.009151 0.001200 NO Predicted change in Energy=-1.124333D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:21:05 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 -4.012643 0.300548 1.691537 2 6 0 -3.106070 -0.929744 -0.179778 3 6 0 -4.101334 -0.110287 -1.011843 4 6 0 -5.448652 -0.070721 -0.280209 5 6 0 -5.219914 0.435938 1.123287 6 1 0 -4.249718 -0.610942 -1.978488 7 1 0 -6.106405 0.626189 -0.816346 8 1 0 -5.988698 1.015753 1.621936 9 1 0 -3.394240 -1.979090 -0.104126 10 8 0 -2.966902 -0.377476 1.134693 11 8 0 -1.789503 -0.777318 -0.668810 12 8 0 -3.654538 1.226977 -1.169403 13 1 0 -2.902774 1.236242 -1.788863 14 8 0 -5.951412 -1.406621 -0.339859 15 1 0 -6.793494 -1.442419 0.140298 16 6 0 -3.515092 1.105143 2.863824 17 8 0 -4.243925 1.234724 3.970864 18 8 0 -2.455154 1.697895 2.761824 19 6 0 -5.351861 0.372320 4.298129 20 1 0 -5.303097 0.228416 5.378024 21 1 0 -6.290607 0.868865 4.039123 22 1 0 -5.279242 -0.588310 3.785030 23 6 0 -0.068070 -0.818233 -2.233754 24 6 0 1.004289 -1.202355 -0.090549 25 6 0 0.843326 -2.670463 -0.510804 26 6 0 -0.599117 -2.929725 -1.028069 27 6 0 -1.223567 -1.652940 -1.641396 28 1 0 0.537802 -1.440119 -2.897849 29 1 0 0.999614 -3.286509 0.388693 30 1 0 -0.499579 -3.667666 -1.836146 31 1 0 -1.961040 -1.920603 -2.407799 32 1 0 0.317448 -0.998624 0.739969 33 8 0 0.717679 -0.303918 -1.157314 34 8 0 2.301517 -0.955192 0.423426 35 8 0 1.737308 -3.018855 -1.547169 36 1 0 2.655015 -2.973193 -1.194968 37 8 0 -1.479479 -3.376803 -0.013157 38 1 0 -1.245237 -4.289236 0.218269 39 6 0 -0.595228 0.392284 -3.000600 40 8 0 -0.542716 0.178448 -4.309536 41 8 0 -1.037637 1.407822 -2.484250 42 6 0 -1.058616 1.227812 -5.166887 43 1 0 -2.122862 1.380598 -4.974051 44 1 0 -0.513449 2.155957 -4.985950 45 1 0 -0.896318 0.870683 -6.182158 46 6 0 3.881656 0.805987 0.734275 47 6 0 5.980141 -0.297882 0.888697 48 6 0 5.765913 -0.553314 -0.622882 49 6 0 4.355260 -1.092215 -0.888971 50 6 0 3.247999 -0.152711 -0.286075 51 1 0 4.444288 1.570245 0.180097 52 1 0 6.496702 -1.305805 -0.948854 53 1 0 4.224283 -1.167124 -1.971249 54 1 0 2.756234 0.413601 -1.072480 55 1 0 6.314409 -1.209337 1.393155 56 8 0 4.770349 0.051796 1.562140 57 8 0 6.946048 0.721630 0.981178 58 1 0 7.318608 0.729099 1.876285 59 8 0 5.889946 0.639142 -1.381558 60 1 0 6.698781 1.084395 -1.074213 61 8 0 4.241576 -2.422420 -0.375428 62 1 0 3.865712 -2.341445 0.519584 63 6 0 2.822362 1.551699 1.553772 64 8 0 3.117709 2.104016 2.726487 65 8 0 1.698909 1.710821 1.104500 66 6 0 4.447558 2.216411 3.279291 67 1 0 4.716314 1.295423 3.796916 68 1 0 5.184612 2.441206 2.506454 69 1 0 4.380855 3.044924 3.985091 70 19 0 -0.872949 1.673131 0.483937 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1323758 0.0566298 0.0482279 Leave Link 202 at Thu Oct 23 02:21:05 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5884.0735455405 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 23 02:21:05 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.82D-04 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= 649 649 650 650 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:21:06 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:21:07 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0081-185347/Gau-62841.chk" B after Tr= 0.000734 -0.000884 0.001042 Rot= 1.000000 -0.000119 -0.000052 -0.000023 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= -2771.83103978247 Leave Link 401 at Thu Oct 23 02:21:18 2014, MaxMem= 1048576000 cpu: 90.7 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00496842143 DIIS: error= 5.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00496842143 IErMin= 1 ErrMin= 5.22D-04 ErrMax= 5.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 2.24D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 RMSDP=4.18D-05 MaxDP=6.16D-03 OVMax= 4.82D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.18D-05 CP: 1.00D+00 E= -2772.00536528794 Delta-E= -0.000396866519 Rises=F Damp=F DIIS: error= 6.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00536528794 IErMin= 2 ErrMin= 6.37D-05 ErrMax= 6.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-06 BMatP= 2.24D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-01 0.105D+01 Coeff: -0.492D-01 0.105D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.33D-06 MaxDP=8.00D-04 DE=-3.97D-04 OVMax= 8.74D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.75D-06 CP: 1.00D+00 1.08D+00 E= -2772.00536642656 Delta-E= -0.000001138613 Rises=F Damp=F DIIS: error= 6.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00536642656 IErMin= 2 ErrMin= 6.37D-05 ErrMax= 6.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-06 BMatP= 4.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-01 0.624D+00 0.422D+00 Coeff: -0.459D-01 0.624D+00 0.422D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.46D-06 MaxDP=4.07D-04 DE=-1.14D-06 OVMax= 4.07D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.29D-06 CP: 1.00D+00 1.10D+00 5.73D-01 E= -2772.00537206054 Delta-E= -0.000005633981 Rises=F Damp=F DIIS: error= 9.77D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00537206054 IErMin= 4 ErrMin= 9.77D-06 ErrMax= 9.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-07 BMatP= 4.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-01 0.209D+00 0.203D+00 0.606D+00 Coeff: -0.186D-01 0.209D+00 0.203D+00 0.606D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.49D-07 MaxDP=8.21D-05 DE=-5.63D-06 OVMax= 1.87D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.00D-07 CP: 1.00D+00 1.10D+00 5.84D-01 7.95D-01 E= -2772.00537222308 Delta-E= -0.000000162543 Rises=F Damp=F DIIS: error= 7.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00537222308 IErMin= 5 ErrMin= 7.05D-06 ErrMax= 7.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-08 BMatP= 2.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.619D-02 0.576D-01 0.773D-01 0.380D+00 0.491D+00 Coeff: -0.619D-02 0.576D-01 0.773D-01 0.380D+00 0.491D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.41D-07 MaxDP=4.74D-05 DE=-1.63D-07 OVMax= 8.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.15D-07 CP: 1.00D+00 1.10D+00 5.90D-01 8.53D-01 6.63D-01 E= -2772.00537228012 Delta-E= -0.000000057034 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00537228012 IErMin= 6 ErrMin= 2.23D-06 ErrMax= 2.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-09 BMatP= 7.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-03-0.834D-02 0.383D-02 0.922D-01 0.287D+00 0.625D+00 Coeff: 0.215D-03-0.834D-02 0.383D-02 0.922D-01 0.287D+00 0.625D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=1.63D-05 DE=-5.70D-08 OVMax= 2.04D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.94D-08 CP: 1.00D+00 1.10D+00 5.97D-01 8.72D-01 7.28D-01 CP: 6.60D-01 E= -2772.00537228683 Delta-E= -0.000000006718 Rises=F Damp=F DIIS: error= 5.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00537228683 IErMin= 7 ErrMin= 5.37D-07 ErrMax= 5.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-10 BMatP= 8.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.522D-03-0.829D-02-0.327D-02 0.214D-01 0.114D+00 0.324D+00 Coeff-Com: 0.552D+00 Coeff: 0.522D-03-0.829D-02-0.327D-02 0.214D-01 0.114D+00 0.324D+00 Coeff: 0.552D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.46D-08 MaxDP=4.59D-06 DE=-6.72D-09 OVMax= 7.13D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.10D-08 CP: 1.00D+00 1.10D+00 5.97D-01 8.74D-01 7.38D-01 CP: 6.93D-01 6.42D-01 E= -2772.00537228747 Delta-E= -0.000000000640 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00537228747 IErMin= 8 ErrMin= 2.42D-07 ErrMax= 2.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-11 BMatP= 6.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-03-0.422D-02-0.231D-02 0.418D-02 0.409D-01 0.133D+00 Coeff-Com: 0.333D+00 0.494D+00 Coeff: 0.291D-03-0.422D-02-0.231D-02 0.418D-02 0.409D-01 0.133D+00 Coeff: 0.333D+00 0.494D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=1.56D-06 DE=-6.40D-10 OVMax= 3.46D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 1.10D+00 5.97D-01 8.75D-01 7.39D-01 CP: 7.07D-01 6.99D-01 6.97D-01 E= -2772.00537228765 Delta-E= -0.000000000175 Rises=F Damp=F DIIS: error= 6.73D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00537228765 IErMin= 9 ErrMin= 6.73D-08 ErrMax= 6.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 9.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.897D-04-0.119D-02-0.857D-03-0.111D-02 0.575D-02 0.276D-01 Coeff-Com: 0.115D+00 0.305D+00 0.550D+00 Coeff: 0.897D-04-0.119D-02-0.857D-03-0.111D-02 0.575D-02 0.276D-01 Coeff: 0.115D+00 0.305D+00 0.550D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.28D-09 MaxDP=4.69D-07 DE=-1.75D-10 OVMax= 1.22D-06 SCF Done: E(RB3LYP) = -2772.00537229 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0072 KE= 2.752190783802D+03 PE=-1.825047388762D+04 EE= 6.842204185995D+03 Leave Link 502 at Thu Oct 23 02:23:39 2014, MaxMem= 1048576000 cpu: 1119.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:23:39 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 02:23:39 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 02:24:30 2014, MaxMem= 1048576000 cpu: 401.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-3.85308186D-01-3.51009311D-01 2.57036195D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074017 -0.000047732 -0.000038673 2 6 0.000134684 0.000119899 -0.000516038 3 6 -0.000180232 -0.000228329 -0.000101575 4 6 0.000047613 0.000042988 0.000022865 5 6 0.000031705 -0.000020560 0.000046542 6 1 0.000064851 0.000018604 0.000000592 7 1 -0.000019413 -0.000028995 -0.000005854 8 1 -0.000012676 -0.000000087 -0.000044031 9 1 -0.000060270 0.000005161 0.000020715 10 8 0.000018512 0.000099821 0.000151718 11 8 -0.000011918 -0.000183304 0.000490094 12 8 0.000365974 0.000127017 0.000043361 13 1 -0.000142051 -0.000021189 0.000000216 14 8 -0.000090182 -0.000046584 -0.000069563 15 1 0.000008486 0.000001397 0.000045718 16 6 0.000353488 0.000046016 -0.000113438 17 8 -0.000047711 0.000045760 0.000104104 18 8 -0.000034444 -0.000095726 -0.000054438 19 6 -0.000071126 0.000013945 0.000019850 20 1 0.000009072 0.000000263 0.000004445 21 1 0.000009509 -0.000043426 -0.000027539 22 1 0.000027324 -0.000029142 0.000015825 23 6 -0.000085411 0.000174429 0.000158178 24 6 0.000104393 -0.000004605 -0.000069896 25 6 -0.000076746 -0.000013011 0.000034332 26 6 0.000071005 0.000032039 -0.000016477 27 6 -0.000093885 0.000176587 0.000001283 28 1 0.000001385 -0.000031549 0.000025983 29 1 0.000008895 0.000003452 0.000005083 30 1 0.000014634 -0.000018106 0.000016484 31 1 -0.000046862 -0.000013601 -0.000019488 32 1 0.000023626 0.000002646 0.000015559 33 8 -0.000012794 -0.000008217 0.000037109 34 8 -0.000000369 0.000026968 0.000045671 35 8 0.000007609 0.000013303 -0.000049327 36 1 0.000005280 -0.000019312 0.000012417 37 8 0.000000257 -0.000066330 0.000013196 38 1 -0.000005392 -0.000001285 -0.000003957 39 6 0.000992124 0.000080551 -0.000492078 40 8 -0.000736229 0.000012451 -0.000049124 41 8 -0.000133644 -0.000153118 0.000268118 42 6 0.000052617 -0.000046440 0.000035278 43 1 -0.000008858 0.000001699 -0.000002896 44 1 -0.000003328 0.000002479 -0.000005249 45 1 -0.000007387 -0.000003254 -0.000002088 46 6 -0.000263661 0.000087370 -0.000172009 47 6 -0.000284505 0.000066435 0.000050433 48 6 0.000111041 -0.000011773 0.000118085 49 6 -0.000074580 -0.000043614 0.000029390 50 6 -0.000018519 -0.000099249 0.000111493 51 1 0.000007346 -0.000009168 0.000023122 52 1 -0.000005570 0.000053808 -0.000024035 53 1 0.000010589 -0.000029166 -0.000008148 54 1 0.000009533 0.000014477 -0.000037999 55 1 0.000013076 -0.000041596 0.000011546 56 8 0.000344852 -0.000154287 -0.000041878 57 8 -0.000059374 0.000129252 -0.000199748 58 1 0.000087379 -0.000059524 0.000192836 59 8 0.000154614 -0.000004645 0.000008162 60 1 -0.000139647 -0.000013094 -0.000058188 61 8 -0.000059535 0.000044982 -0.000012495 62 1 0.000062980 -0.000014722 -0.000027315 63 6 0.000108724 0.000006118 -0.000064299 64 8 0.000002494 0.000070616 0.000027334 65 8 0.000032495 -0.000033312 0.000033775 66 6 0.000042797 -0.000044311 -0.000010435 67 1 -0.000041801 0.000020707 0.000027669 68 1 -0.000015633 0.000018242 0.000012469 69 1 0.000011723 0.000005578 0.000016306 70 19 -0.000434915 0.000117308 0.000040922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992124 RMS 0.000137254 Leave Link 716 at Thu Oct 23 02:24:30 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000645057 RMS 0.000112136 Search for a local minimum. Step number 65 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11214D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 DE= -1.68D-05 DEPred=-1.12D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.47D-02 DXNew= 4.7299D+00 2.5406D-01 Trust test= 1.50D+00 RLast= 8.47D-02 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 0 1 0 1 1 1 1 1 1 1 0 0 1 1 1 1 0 1 1 ITU= 1 0 0 -1 1 0 1 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 ITU= 0 -1 1 1 0 Eigenvalues --- 0.00189 0.00220 0.00304 0.00374 0.00393 Eigenvalues --- 0.00495 0.00583 0.00679 0.00756 0.00852 Eigenvalues --- 0.00904 0.00937 0.01015 0.01261 0.01316 Eigenvalues --- 0.01453 0.01511 0.01551 0.01577 0.01635 Eigenvalues --- 0.01672 0.01797 0.01872 0.01960 0.02217 Eigenvalues --- 0.02404 0.02441 0.02520 0.02751 0.02855 Eigenvalues --- 0.03258 0.03419 0.03622 0.04064 0.04201 Eigenvalues --- 0.04310 0.04500 0.04563 0.04667 0.04743 Eigenvalues --- 0.04812 0.04906 0.05042 0.05067 0.05243 Eigenvalues --- 0.05359 0.05555 0.05642 0.05813 0.05918 Eigenvalues --- 0.06096 0.06117 0.06306 0.06428 0.06493 Eigenvalues --- 0.06646 0.06691 0.06761 0.06995 0.07134 Eigenvalues --- 0.07224 0.07241 0.07487 0.07553 0.07689 Eigenvalues --- 0.07698 0.08215 0.08608 0.08827 0.09173 Eigenvalues --- 0.09693 0.09802 0.10139 0.10240 0.10367 Eigenvalues --- 0.10487 0.10690 0.10716 0.10815 0.10915 Eigenvalues --- 0.11325 0.12270 0.12719 0.13208 0.14483 Eigenvalues --- 0.15068 0.15304 0.15375 0.15680 0.15801 Eigenvalues --- 0.15846 0.15949 0.15980 0.16010 0.16018 Eigenvalues --- 0.16043 0.16057 0.16146 0.16198 0.16376 Eigenvalues --- 0.16495 0.16723 0.17096 0.17191 0.17419 Eigenvalues --- 0.17691 0.18020 0.18139 0.18238 0.20042 Eigenvalues --- 0.20408 0.20773 0.21370 0.21460 0.22323 Eigenvalues --- 0.22433 0.23121 0.23983 0.24071 0.24384 Eigenvalues --- 0.24769 0.25001 0.25117 0.25515 0.26053 Eigenvalues --- 0.26122 0.26542 0.26910 0.27257 0.27368 Eigenvalues --- 0.27883 0.27972 0.29016 0.29141 0.29651 Eigenvalues --- 0.30205 0.30618 0.30773 0.31293 0.31393 Eigenvalues --- 0.31478 0.31568 0.31661 0.31755 0.31781 Eigenvalues --- 0.31889 0.31943 0.32143 0.32174 0.32240 Eigenvalues --- 0.32473 0.33436 0.33940 0.33994 0.34008 Eigenvalues --- 0.34088 0.34214 0.34250 0.34283 0.34322 Eigenvalues --- 0.34396 0.34406 0.34993 0.35685 0.37297 Eigenvalues --- 0.39050 0.40284 0.40692 0.41187 0.41997 Eigenvalues --- 0.42497 0.42560 0.42824 0.43122 0.43730 Eigenvalues --- 0.44137 0.44545 0.44717 0.45060 0.45335 Eigenvalues --- 0.45721 0.46180 0.47596 0.48083 0.49543 Eigenvalues --- 0.51904 0.53135 0.55320 0.56270 0.56734 Eigenvalues --- 0.57397 0.57653 0.57986 0.58163 0.58870 Eigenvalues --- 0.59598 0.64655 0.73832 0.90853 0.95327 Eigenvalues --- 0.98532 0.99281 1.82700 2.41014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-5.73439643D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.84D-05 SmlDif= 1.00D-05 RMS Error= 0.1904275490D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.89936 -0.62979 -0.48027 0.14802 0.06269 Iteration 1 RMS(Cart)= 0.01020875 RMS(Int)= 0.00002015 Iteration 2 RMS(Cart)= 0.00004403 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 ITry= 1 IFail=0 DXMaxC= 5.65D-02 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53445 0.00006 0.00004 -0.00003 0.00000 2.53445 R2 2.57957 -0.00028 -0.00033 -0.00018 -0.00051 2.57907 R3 2.84665 0.00001 0.00018 -0.00008 0.00011 2.84676 R4 2.89960 -0.00012 0.00031 -0.00008 0.00024 2.89984 R5 2.06135 0.00001 0.00007 -0.00003 0.00004 2.06140 R6 2.70713 -0.00007 0.00090 0.00029 0.00120 2.70832 R7 2.66962 -0.00050 -0.00093 -0.00053 -0.00147 2.66816 R8 2.89820 0.00007 -0.00001 -0.00007 -0.00008 2.89812 R9 2.07619 -0.00002 -0.00013 -0.00009 -0.00022 2.07596 R10 2.68097 0.00017 0.00047 0.00015 0.00061 2.68158 R11 2.85269 0.00013 -0.00021 0.00012 -0.00009 2.85260 R12 2.07506 0.00000 -0.00001 -0.00004 -0.00005 2.07501 R13 2.69970 0.00007 0.00016 0.00010 0.00026 2.69996 R14 2.04917 -0.00001 0.00000 -0.00002 -0.00002 2.04915 R15 2.69438 -0.00026 -0.00011 -0.00019 -0.00030 2.69408 R16 1.84087 -0.00011 -0.00016 0.00009 -0.00006 1.84081 R17 1.83307 0.00001 0.00006 0.00003 0.00009 1.83315 R18 2.51662 0.00013 0.00011 0.00017 0.00028 2.51690 R19 2.30301 -0.00007 0.00000 -0.00014 -0.00014 2.30287 R20 2.72433 0.00005 0.00052 0.00024 0.00076 2.72508 R21 2.06081 0.00000 -0.00005 0.00001 -0.00004 2.06076 R22 2.06567 -0.00002 -0.00009 -0.00002 -0.00011 2.06556 R23 2.06262 0.00002 0.00005 0.00000 0.00005 2.06267 R24 2.91704 -0.00016 0.00005 -0.00002 0.00003 2.91707 R25 2.06564 0.00000 0.00009 -0.00004 0.00005 2.06569 R26 2.69949 0.00008 -0.00028 -0.00017 -0.00045 2.69905 R27 2.88535 0.00021 0.00031 -0.00004 0.00027 2.88561 R28 2.90174 0.00005 0.00026 -0.00011 0.00015 2.90189 R29 2.07269 0.00000 0.00002 -0.00019 -0.00017 2.07252 R30 2.69067 0.00014 0.00026 0.00028 0.00054 2.69121 R31 2.67786 0.00005 -0.00025 -0.00006 -0.00031 2.67755 R32 2.93694 -0.00004 -0.00009 0.00007 -0.00001 2.93693 R33 2.08130 0.00000 0.00008 -0.00010 -0.00002 2.08128 R34 2.66889 0.00003 -0.00008 0.00017 0.00009 2.66898 R35 2.92529 0.00002 -0.00032 -0.00003 -0.00035 2.92493 R36 2.07651 0.00000 0.00006 -0.00010 -0.00004 2.07647 R37 2.67579 0.00003 0.00003 0.00006 0.00009 2.67588 R38 2.07258 0.00005 0.00001 -0.00012 -0.00010 2.07247 R39 2.70118 -0.00005 0.00004 -0.00022 -0.00018 2.70100 R40 1.85955 0.00001 -0.00006 0.00003 -0.00003 1.85952 R41 1.83309 0.00000 -0.00005 0.00007 0.00002 1.83311 R42 2.50829 0.00000 0.00016 -0.00001 0.00015 2.50844 R43 2.30954 0.00003 -0.00012 0.00002 -0.00010 2.30944 R44 7.03519 0.00011 0.00439 0.00412 0.00851 7.04369 R45 2.74002 -0.00006 -0.00048 -0.00010 -0.00058 2.73944 R46 2.06417 0.00001 0.00009 0.00001 0.00010 2.06427 R47 2.06266 0.00000 0.00000 0.00001 0.00001 2.06267 R48 2.05682 0.00000 0.00003 -0.00001 0.00003 2.05684 R49 2.90412 0.00003 -0.00018 -0.00001 -0.00019 2.90393 R50 2.07677 -0.00002 0.00002 -0.00013 -0.00010 2.07667 R51 2.70167 0.00018 0.00054 0.00030 0.00084 2.70251 R52 2.89675 -0.00006 -0.00018 0.00016 -0.00002 2.89673 R53 2.92512 -0.00006 -0.00005 0.00033 0.00027 2.92539 R54 2.06747 0.00005 0.00010 -0.00008 0.00002 2.06749 R55 2.69867 -0.00024 -0.00100 -0.00023 -0.00123 2.69744 R56 2.65971 0.00006 0.00062 0.00021 0.00083 2.66054 R57 2.89761 0.00006 0.00004 0.00015 0.00019 2.89780 R58 2.07573 -0.00003 -0.00003 -0.00011 -0.00014 2.07559 R59 2.68110 0.00001 -0.00026 0.00020 -0.00006 2.68104 R60 2.97125 0.00004 -0.00016 0.00004 -0.00012 2.97113 R61 2.06499 0.00001 0.00003 -0.00007 -0.00005 2.06494 R62 2.70310 -0.00004 0.00012 0.00005 0.00017 2.70327 R63 2.05362 0.00003 0.00006 -0.00008 -0.00002 2.05360 R64 1.83223 0.00021 0.00032 -0.00003 0.00029 1.83251 R65 1.83889 -0.00014 -0.00033 0.00009 -0.00024 1.83866 R66 1.84079 -0.00005 -0.00005 -0.00001 -0.00006 1.84073 R67 2.51237 0.00010 -0.00005 0.00014 0.00008 2.51246 R68 2.30617 -0.00005 0.00008 -0.00008 -0.00001 2.30617 R69 2.72980 0.00002 0.00033 0.00005 0.00037 2.73018 R70 2.06005 -0.00001 -0.00001 -0.00004 -0.00005 2.06000 R71 2.06236 -0.00002 -0.00009 -0.00005 -0.00015 2.06222 R72 2.06061 0.00001 0.00001 0.00001 0.00003 2.06064 A1 2.17353 0.00002 0.00017 0.00032 0.00049 2.17402 A2 2.18111 0.00030 -0.00056 -0.00029 -0.00085 2.18026 A3 1.90681 -0.00034 0.00035 -0.00021 0.00014 1.90695 A4 1.96060 0.00000 0.00003 -0.00017 -0.00015 1.96045 A5 1.93339 0.00009 -0.00005 -0.00045 -0.00049 1.93290 A6 1.93816 -0.00006 -0.00025 0.00030 0.00005 1.93820 A7 1.91016 0.00001 -0.00048 -0.00014 -0.00062 1.90954 A8 1.95412 0.00021 0.00025 0.00050 0.00075 1.95486 A9 1.75738 -0.00028 0.00054 -0.00004 0.00050 1.75788 A10 1.90171 -0.00003 0.00034 0.00019 0.00053 1.90224 A11 1.89795 0.00004 -0.00024 0.00006 -0.00018 1.89777 A12 1.93836 -0.00014 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0.94665 0.00001 0.00113 -0.00154 -0.00042 0.94623 D158 3.05164 0.00001 0.00101 -0.00157 -0.00056 3.05108 D159 -1.21576 -0.00001 0.00107 -0.00185 -0.00078 -1.21654 D160 3.01683 0.00002 0.00129 -0.00168 -0.00039 3.01644 D161 -1.16135 0.00002 0.00117 -0.00171 -0.00053 -1.16189 D162 0.85443 0.00000 0.00123 -0.00199 -0.00075 0.85368 D163 -1.17821 -0.00002 0.00150 -0.00234 -0.00084 -1.17905 D164 0.92678 -0.00002 0.00139 -0.00237 -0.00098 0.92580 D165 2.94257 -0.00004 0.00145 -0.00265 -0.00120 2.94137 D166 0.82071 0.00000 0.00013 -0.00244 -0.00231 0.81840 D167 2.93419 -0.00002 -0.00066 -0.00155 -0.00222 2.93198 D168 -1.28810 -0.00002 -0.00035 -0.00199 -0.00234 -1.29043 D169 -2.32346 -0.00006 -0.00247 0.00170 -0.00077 -2.32423 D170 -0.28504 0.00002 -0.00223 0.00160 -0.00063 -0.28567 D171 1.83609 0.00000 -0.00216 0.00128 -0.00088 1.83522 D172 1.87335 -0.00006 -0.00260 0.00175 -0.00085 1.87250 D173 -2.37142 0.00002 -0.00236 0.00164 -0.00072 -2.37213 D174 -0.25028 0.00000 -0.00229 0.00133 -0.00096 -0.25124 D175 -0.17576 -0.00005 -0.00259 0.00226 -0.00033 -0.17609 D176 1.86266 0.00003 -0.00235 0.00216 -0.00019 1.86247 D177 -2.29939 0.00001 -0.00228 0.00184 -0.00044 -2.29983 D178 1.64918 -0.00002 0.00072 -0.00131 -0.00059 1.64859 D179 -0.51904 -0.00003 0.00091 -0.00179 -0.00088 -0.51992 D180 -2.60237 -0.00003 0.00099 -0.00145 -0.00046 -2.60284 D181 0.13778 -0.00006 -0.00034 -0.00070 -0.00104 0.13674 D182 -2.93741 -0.00007 -0.00060 -0.00062 -0.00122 -2.93863 D183 -1.47395 -0.00004 -0.00013 -0.00209 -0.00222 -1.47617 D184 0.66407 0.00000 0.00020 -0.00220 -0.00200 0.66207 D185 2.73898 0.00000 0.00011 -0.00190 -0.00179 2.73719 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.056507 0.001800 NO RMS Displacement 0.010211 0.001200 NO Predicted change in Energy=-6.126116D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:24:30 2014, MaxMem= 1048576000 cpu: 2.0 (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 -4.008796 0.297029 1.694096 2 6 0 -3.107609 -0.926981 -0.184374 3 6 0 -4.098303 -0.096731 -1.011411 4 6 0 -5.445799 -0.054028 -0.280373 5 6 0 -5.215036 0.442845 1.126234 6 1 0 -4.248566 -0.590111 -1.981367 7 1 0 -6.099483 0.649539 -0.812726 8 1 0 -5.980513 1.024668 1.627599 9 1 0 -3.402010 -1.975053 -0.115004 10 8 0 -2.966686 -0.383606 1.134298 11 8 0 -1.790792 -0.778495 -0.671697 12 8 0 -3.642615 1.238902 -1.160018 13 1 0 -2.899011 1.248431 -1.789193 14 8 0 -5.955762 -1.386928 -0.348672 15 1 0 -6.799878 -1.420073 0.128185 16 6 0 -3.507476 1.093540 2.870364 17 8 0 -4.234994 1.217533 3.979085 18 8 0 -2.447343 1.685974 2.769424 19 6 0 -5.339526 0.348887 4.303091 20 1 0 -5.293765 0.206634 5.383313 21 1 0 -6.280372 0.838962 4.039664 22 1 0 -5.258748 -0.611957 3.791559 23 6 0 -0.068659 -0.820141 -2.235468 24 6 0 1.001850 -1.201460 -0.090517 25 6 0 0.840730 -2.670419 -0.508019 26 6 0 -0.600498 -2.930668 -1.028148 27 6 0 -1.224369 -1.654684 -1.643255 28 1 0 0.537606 -1.442629 -2.898685 29 1 0 0.994912 -3.284397 0.393241 30 1 0 -0.498482 -3.668919 -1.835600 31 1 0 -1.961206 -1.923031 -2.409951 32 1 0 0.314442 -0.995920 0.738968 33 8 0 0.716296 -0.304659 -1.159320 34 8 0 2.298591 -0.953919 0.424059 35 8 0 1.737077 -3.021243 -1.541581 36 1 0 2.653846 -2.976716 -1.186845 37 8 0 -1.483308 -3.378033 -0.015425 38 1 0 -1.248889 -4.290125 0.217205 39 6 0 -0.596019 0.389184 -3.004334 40 8 0 -0.543423 0.173314 -4.313015 41 8 0 -1.039254 1.405466 -2.490282 42 6 0 -1.058925 1.220998 -5.172140 43 1 0 -2.124164 1.371436 -4.982675 44 1 0 -0.516632 2.150618 -4.990100 45 1 0 -0.893033 0.864047 -6.186910 46 6 0 3.878923 0.807492 0.731274 47 6 0 5.976913 -0.295106 0.893455 48 6 0 5.765441 -0.557621 -0.617446 49 6 0 4.354973 -1.097319 -0.883479 50 6 0 3.247046 -0.154912 -0.286533 51 1 0 4.443277 1.569160 0.175390 52 1 0 6.496538 -1.311807 -0.938515 53 1 0 4.225504 -1.176857 -1.965584 54 1 0 2.757521 0.408584 -1.076338 55 1 0 6.312142 -1.203861 1.402152 56 8 0 4.766338 0.055748 1.563490 57 8 0 6.941836 0.726237 0.982662 58 1 0 7.314345 0.736525 1.877926 59 8 0 5.891513 0.630840 -1.381975 60 1 0 6.698656 1.078704 -1.074375 61 8 0 4.239859 -2.425506 -0.364812 62 1 0 3.863141 -2.341118 0.529489 63 6 0 2.819028 1.557474 1.546067 64 8 0 3.112428 2.113757 2.717445 65 8 0 1.696614 1.716232 1.094084 66 6 0 4.440943 2.225944 3.274000 67 1 0 4.705090 1.307183 3.797865 68 1 0 5.181085 2.444359 2.502396 69 1 0 4.374034 3.058566 3.974953 70 19 0 -0.879512 1.676747 0.482075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1322633 0.0566807 0.0482730 Leave Link 202 at Thu Oct 23 02:24:30 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 5884.5148660495 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 23 02:24:30 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.83D-04 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= 650 650 650 650 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:24:31 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:24:32 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_input0081-185347/Gau-62841.chk" B after Tr= -0.000653 0.000140 -0.000152 Rot= 1.000000 -0.000012 -0.000043 0.000011 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.65D-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= -2771.83112003109 Leave Link 401 at Thu Oct 23 02:24:43 2014, MaxMem= 1048576000 cpu: 90.8 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00506159592 DIIS: error= 2.73D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00506159592 IErMin= 1 ErrMin= 2.73D-04 ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 1.71D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 RMSDP=3.41D-05 MaxDP=1.91D-03 OVMax= 2.69D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.41D-05 CP: 1.00D+00 E= -2772.00537793656 Delta-E= -0.000316340635 Rises=F Damp=F DIIS: error= 5.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00537793656 IErMin= 2 ErrMin= 5.39D-05 ErrMax= 5.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-06 BMatP= 1.71D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-01 0.104D+01 Coeff: -0.365D-01 0.104D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.59D-06 MaxDP=8.33D-04 DE=-3.16D-04 OVMax= 1.29D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.46D-06 CP: 1.00D+00 1.05D+00 E= -2772.00537377191 Delta-E= 0.000004164645 Rises=F Damp=F DIIS: error= 7.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00537793656 IErMin= 2 ErrMin= 5.39D-05 ErrMax= 7.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 5.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-01 0.661D+00 0.389D+00 Coeff: -0.503D-01 0.661D+00 0.389D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.58D-06 MaxDP=4.75D-04 DE= 4.16D-06 OVMax= 9.97D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 1.00D+00 1.08D+00 4.55D-01 E= -2772.00538415785 Delta-E= -0.000010385933 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00538415785 IErMin= 4 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 5.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-01 0.243D+00 0.170D+00 0.607D+00 Coeff: -0.200D-01 0.243D+00 0.170D+00 0.607D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=1.20D-04 DE=-1.04D-05 OVMax= 3.13D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.52D-07 CP: 1.00D+00 1.08D+00 4.71D-01 7.31D-01 E= -2772.00538424836 Delta-E= -0.000000090517 Rises=F Damp=F DIIS: error= 6.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00538424836 IErMin= 5 ErrMin= 6.40D-06 ErrMax= 6.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-08 BMatP= 1.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-02 0.531D-01 0.493D-01 0.422D+00 0.481D+00 Coeff: -0.491D-02 0.531D-01 0.493D-01 0.422D+00 0.481D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.90D-07 MaxDP=5.25D-05 DE=-9.05D-08 OVMax= 1.38D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.33D-07 CP: 1.00D+00 1.08D+00 4.67D-01 8.52D-01 5.72D-01 E= -2772.00538433302 Delta-E= -0.000000084661 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00538433302 IErMin= 6 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-09 BMatP= 9.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-03 0.181D-02 0.782D-02 0.139D+00 0.225D+00 0.626D+00 Coeff: -0.467D-03 0.181D-02 0.782D-02 0.139D+00 0.225D+00 0.626D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=7.50D-06 DE=-8.47D-08 OVMax= 1.61D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.80D-08 CP: 1.00D+00 1.08D+00 4.71D-01 8.62D-01 6.12D-01 CP: 6.95D-01 E= -2772.00538433546 Delta-E= -0.000000002434 Rises=F Damp=F DIIS: error= 9.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00538433546 IErMin= 7 ErrMin= 9.07D-07 ErrMax= 9.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-10 BMatP= 3.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-03-0.573D-02-0.108D-02 0.368D-01 0.842D-01 0.396D+00 Coeff-Com: 0.490D+00 Coeff: 0.314D-03-0.573D-02-0.108D-02 0.368D-01 0.842D-01 0.396D+00 Coeff: 0.490D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.60D-08 MaxDP=5.36D-06 DE=-2.43D-09 OVMax= 9.75D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.16D-08 CP: 1.00D+00 1.08D+00 4.71D-01 8.64D-01 6.20D-01 CP: 7.52D-01 6.23D-01 E= -2772.00538433613 Delta-E= -0.000000000675 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00538433613 IErMin= 8 ErrMin= 2.28D-07 ErrMax= 2.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 9.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-03-0.394D-02-0.172D-02 0.539D-02 0.237D-01 0.170D+00 Coeff-Com: 0.308D+00 0.498D+00 Coeff: 0.257D-03-0.394D-02-0.172D-02 0.539D-02 0.237D-01 0.170D+00 Coeff: 0.308D+00 0.498D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=1.83D-06 DE=-6.75D-10 OVMax= 2.66D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 1.08D+00 4.71D-01 8.65D-01 6.21D-01 CP: 7.67D-01 6.74D-01 7.11D-01 E= -2772.00538433663 Delta-E= -0.000000000500 Rises=F Damp=F DIIS: error= 6.16D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00538433663 IErMin= 9 ErrMin= 6.16D-08 ErrMax= 6.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-12 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.801D-04-0.109D-02-0.699D-03-0.303D-02-0.176D-02 0.236D-01 Coeff-Com: 0.804D-01 0.266D+00 0.637D+00 Coeff: 0.801D-04-0.109D-02-0.699D-03-0.303D-02-0.176D-02 0.236D-01 Coeff: 0.804D-01 0.266D+00 0.637D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.53D-09 MaxDP=6.41D-07 DE=-5.00D-10 OVMax= 6.82D-07 SCF Done: E(RB3LYP) = -2772.00538434 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0072 KE= 2.752188328158D+03 PE=-1.825136625606D+04 EE= 6.842657677511D+03 Leave Link 502 at Thu Oct 23 02:27:04 2014, MaxMem= 1048576000 cpu: 1122.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:27:05 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 02:27:05 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 Thu Oct 23 02:27:55 2014, MaxMem= 1048576000 cpu: 400.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.01486437D-01-3.40389004D-01 2.51615439D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075820 -0.000008179 0.000022314 2 6 -0.000049907 0.000037433 -0.000222999 3 6 -0.000066929 -0.000176290 -0.000033199 4 6 0.000051235 -0.000071866 -0.000019359 5 6 0.000016613 -0.000024705 0.000035221 6 1 0.000034619 0.000033614 -0.000021565 7 1 -0.000008445 -0.000008909 -0.000009700 8 1 -0.000010564 -0.000004962 -0.000005473 9 1 -0.000034097 -0.000031183 0.000003587 10 8 0.000095725 -0.000024753 -0.000114561 11 8 0.000141170 0.000039661 0.000491529 12 8 0.000276386 0.000116058 0.000001397 13 1 -0.000072272 -0.000009975 -0.000019818 14 8 -0.000136491 0.000022825 -0.000023944 15 1 0.000047687 -0.000036294 0.000039949 16 6 0.000125871 0.000118844 -0.000105931 17 8 -0.000020416 -0.000105586 0.000082985 18 8 -0.000018803 -0.000078435 0.000019984 19 6 0.000018863 0.000116488 -0.000026239 20 1 0.000011256 0.000013465 -0.000003464 21 1 -0.000009584 -0.000035570 0.000001627 22 1 0.000002830 -0.000022567 0.000002663 23 6 -0.000068562 0.000114281 0.000113498 24 6 -0.000011105 0.000028629 -0.000216522 25 6 -0.000016132 0.000032998 0.000042205 26 6 0.000046419 -0.000019749 -0.000007000 27 6 -0.000113687 0.000175680 -0.000011121 28 1 0.000019288 -0.000031447 0.000013443 29 1 0.000003708 -0.000014788 -0.000000631 30 1 0.000001467 -0.000013924 -0.000016384 31 1 -0.000081123 -0.000027910 -0.000030617 32 1 -0.000004023 0.000033235 0.000039106 33 8 0.000059599 0.000000660 0.000163743 34 8 -0.000004825 0.000037442 0.000096932 35 8 -0.000001210 -0.000009174 -0.000062181 36 1 -0.000007417 0.000000349 0.000028689 37 8 0.000018198 -0.000013195 0.000012835 38 1 -0.000001648 0.000012639 -0.000016675 39 6 0.000908852 0.000064917 -0.000589888 40 8 -0.000601827 -0.000141265 0.000014352 41 8 -0.000090317 -0.000111514 0.000389884 42 6 -0.000038760 0.000055693 -0.000029035 43 1 0.000005387 0.000000992 0.000004423 44 1 0.000007604 -0.000009920 0.000004881 45 1 0.000003986 -0.000024209 0.000011155 46 6 -0.000030940 0.000041038 -0.000075584 47 6 0.000044641 0.000059605 -0.000097414 48 6 0.000102030 -0.000003848 0.000108694 49 6 -0.000046339 -0.000087770 0.000051124 50 6 -0.000089943 -0.000073272 0.000080375 51 1 0.000006218 0.000016770 -0.000013079 52 1 0.000008927 -0.000003856 -0.000011549 53 1 0.000036689 -0.000009055 -0.000021450 54 1 -0.000037882 0.000024140 -0.000040270 55 1 -0.000008914 -0.000032272 0.000021506 56 8 0.000033381 0.000028434 -0.000011128 57 8 -0.000111891 0.000013856 -0.000032029 58 1 0.000044774 -0.000028327 0.000056733 59 8 -0.000055616 0.000015418 -0.000013359 60 1 -0.000027248 -0.000024664 0.000010125 61 8 -0.000043441 0.000082538 -0.000038558 62 1 0.000054027 0.000003864 -0.000023849 63 6 0.000037251 -0.000046951 -0.000003488 64 8 0.000104312 0.000084068 0.000044840 65 8 0.000009360 -0.000059914 -0.000012777 66 6 -0.000093235 -0.000047777 -0.000055613 67 1 0.000007413 -0.000006134 0.000018124 68 1 0.000005060 0.000017561 0.000003187 69 1 0.000005282 0.000002153 0.000008915 70 19 -0.000306717 0.000034862 -0.000003575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908852 RMS 0.000115347 Leave Link 716 at Thu Oct 23 02:27:55 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 0.000397850 RMS 0.000072664 Search for a local minimum. Step number 66 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .72664D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 DE= -1.20D-05 DEPred=-6.13D-06 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 4.7299D+00 1.2087D-01 Trust test= 1.97D+00 RLast= 4.03D-02 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 0 1 0 1 1 1 1 1 1 1 0 0 1 1 1 1 0 1 ITU= 1 1 0 0 -1 1 0 1 0 0 -1 0 1 1 1 1 1 0 -1 0 ITU= -1 0 -1 1 1 0 Eigenvalues --- 0.00188 0.00220 0.00293 0.00344 0.00394 Eigenvalues --- 0.00517 0.00595 0.00678 0.00704 0.00827 Eigenvalues --- 0.00891 0.00939 0.01005 0.01248 0.01312 Eigenvalues --- 0.01428 0.01496 0.01553 0.01578 0.01633 Eigenvalues --- 0.01649 0.01774 0.01849 0.01984 0.02099 Eigenvalues --- 0.02395 0.02436 0.02476 0.02786 0.02879 Eigenvalues --- 0.03309 0.03453 0.03624 0.04037 0.04225 Eigenvalues --- 0.04306 0.04538 0.04562 0.04684 0.04746 Eigenvalues --- 0.04820 0.04899 0.05040 0.05057 0.05244 Eigenvalues --- 0.05360 0.05546 0.05612 0.05819 0.05931 Eigenvalues --- 0.06110 0.06122 0.06310 0.06428 0.06493 Eigenvalues --- 0.06640 0.06708 0.06781 0.06957 0.07137 Eigenvalues --- 0.07223 0.07242 0.07483 0.07542 0.07695 Eigenvalues --- 0.07727 0.08200 0.08655 0.08824 0.09156 Eigenvalues --- 0.09693 0.09803 0.10128 0.10243 0.10365 Eigenvalues --- 0.10472 0.10653 0.10718 0.10814 0.10897 Eigenvalues --- 0.11345 0.12238 0.12718 0.13240 0.14446 Eigenvalues --- 0.15055 0.15290 0.15449 0.15681 0.15775 Eigenvalues --- 0.15884 0.15963 0.15980 0.16017 0.16020 Eigenvalues --- 0.16043 0.16063 0.16150 0.16201 0.16413 Eigenvalues --- 0.16507 0.16751 0.17090 0.17254 0.17407 Eigenvalues --- 0.17702 0.18013 0.18144 0.18278 0.20018 Eigenvalues --- 0.20392 0.20781 0.21425 0.21793 0.22404 Eigenvalues --- 0.22470 0.23138 0.23992 0.24090 0.24383 Eigenvalues --- 0.24821 0.25023 0.25244 0.25509 0.25976 Eigenvalues --- 0.26125 0.26538 0.26870 0.27209 0.27350 Eigenvalues --- 0.27859 0.27979 0.28171 0.29104 0.29616 Eigenvalues --- 0.30180 0.30530 0.30772 0.31344 0.31373 Eigenvalues --- 0.31480 0.31562 0.31637 0.31754 0.31782 Eigenvalues --- 0.31888 0.31951 0.32149 0.32170 0.32252 Eigenvalues --- 0.32466 0.33425 0.33938 0.33993 0.33999 Eigenvalues --- 0.34096 0.34215 0.34248 0.34271 0.34321 Eigenvalues --- 0.34393 0.34406 0.34851 0.35730 0.37278 Eigenvalues --- 0.38999 0.40397 0.40635 0.41188 0.42018 Eigenvalues --- 0.42369 0.42552 0.42898 0.43036 0.43721 Eigenvalues --- 0.44117 0.44485 0.44646 0.45073 0.45400 Eigenvalues --- 0.45754 0.46197 0.47585 0.48088 0.49499 Eigenvalues --- 0.51882 0.53141 0.55197 0.56278 0.56739 Eigenvalues --- 0.57378 0.57680 0.57961 0.58159 0.58650 Eigenvalues --- 0.58923 0.62398 0.72011 0.91924 0.95304 Eigenvalues --- 0.98528 1.01035 1.70970 2.39830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-3.22112008D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.90D-05 SmlDif= 1.00D-05 RMS Error= 0.1785069371D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.05177 0.57115 -0.38331 -0.44008 0.20048 Iteration 1 RMS(Cart)= 0.00689294 RMS(Int)= 0.00001341 Iteration 2 RMS(Cart)= 0.00002497 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 ITry= 1 IFail=0 DXMaxC= 3.38D-02 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53445 0.00002 0.00003 -0.00005 -0.00002 2.53443 R2 2.57907 -0.00008 -0.00028 0.00003 -0.00025 2.57882 R3 2.84676 0.00002 0.00014 0.00002 0.00016 2.84691 R4 2.89984 -0.00011 0.00028 -0.00001 0.00027 2.90011 R5 2.06140 0.00004 0.00005 0.00013 0.00018 2.06157 R6 2.70832 -0.00019 0.00078 -0.00003 0.00075 2.70908 R7 2.66816 -0.00030 -0.00075 -0.00051 -0.00125 2.66691 R8 2.89812 0.00007 0.00001 -0.00005 -0.00003 2.89809 R9 2.07596 0.00000 -0.00010 -0.00005 -0.00015 2.07582 R10 2.68158 0.00017 0.00034 0.00046 0.00081 2.68239 R11 2.85260 0.00009 -0.00018 0.00015 -0.00004 2.85256 R12 2.07501 0.00001 0.00000 0.00002 0.00002 2.07503 R13 2.69996 0.00004 0.00017 -0.00001 0.00016 2.70012 R14 2.04915 0.00000 0.00001 -0.00002 -0.00001 2.04913 R15 2.69408 -0.00013 -0.00008 -0.00008 -0.00016 2.69392 R16 1.84081 -0.00004 -0.00015 0.00002 -0.00013 1.84068 R17 1.83315 -0.00002 0.00006 -0.00005 0.00001 1.83317 R18 2.51690 0.00004 0.00009 0.00017 0.00026 2.51715 R19 2.30287 -0.00006 0.00000 -0.00014 -0.00014 2.30273 R20 2.72508 -0.00007 0.00045 -0.00010 0.00035 2.72543 R21 2.06076 -0.00001 -0.00004 -0.00001 -0.00006 2.06071 R22 2.06556 -0.00001 -0.00008 0.00002 -0.00007 2.06550 R23 2.06267 0.00002 0.00004 0.00003 0.00008 2.06275 R24 2.91707 -0.00013 0.00004 0.00003 0.00007 2.91714 R25 2.06569 0.00002 0.00007 0.00006 0.00013 2.06582 R26 2.69905 0.00007 -0.00022 -0.00011 -0.00033 2.69872 R27 2.88561 0.00004 0.00029 -0.00040 -0.00011 2.88550 R28 2.90189 0.00002 0.00024 -0.00001 0.00023 2.90212 R29 2.07252 0.00004 0.00001 0.00000 0.00001 2.07253 R30 2.69121 -0.00005 0.00026 -0.00014 0.00012 2.69133 R31 2.67755 -0.00003 -0.00021 0.00000 -0.00021 2.67734 R32 2.93693 -0.00005 -0.00008 -0.00005 -0.00014 2.93680 R33 2.08128 0.00001 0.00006 -0.00003 0.00004 2.08132 R34 2.66898 0.00002 -0.00006 0.00012 0.00006 2.66904 R35 2.92493 -0.00001 -0.00023 -0.00017 -0.00040 2.92454 R36 2.07647 0.00002 0.00005 0.00001 0.00006 2.07652 R37 2.67588 -0.00001 0.00003 0.00002 0.00005 2.67593 R38 2.07247 0.00008 0.00001 0.00008 0.00009 2.07256 R39 2.70100 -0.00007 0.00005 -0.00028 -0.00023 2.70077 R40 1.85952 0.00000 -0.00005 0.00003 -0.00003 1.85949 R41 1.83311 -0.00002 -0.00004 -0.00001 -0.00005 1.83306 R42 2.50844 -0.00001 0.00012 -0.00006 0.00006 2.50850 R43 2.30944 0.00010 -0.00009 0.00009 0.00000 2.30944 R44 7.04369 0.00003 0.00276 0.00471 0.00747 7.05117 R45 2.73944 0.00003 -0.00039 0.00001 -0.00038 2.73906 R46 2.06427 -0.00001 0.00007 -0.00001 0.00006 2.06433 R47 2.06267 0.00000 0.00001 0.00000 0.00001 2.06268 R48 2.05684 0.00000 0.00003 0.00000 0.00002 2.05687 R49 2.90393 -0.00001 -0.00012 -0.00005 -0.00017 2.90376 R50 2.07667 0.00002 0.00002 0.00002 0.00003 2.07670 R51 2.70251 0.00001 0.00049 0.00010 0.00058 2.70309 R52 2.89673 -0.00008 -0.00014 -0.00013 -0.00027 2.89646 R53 2.92539 -0.00007 -0.00005 -0.00019 -0.00024 2.92514 R54 2.06749 0.00004 0.00009 0.00003 0.00012 2.06761 R55 2.69744 -0.00004 -0.00088 -0.00015 -0.00103 2.69641 R56 2.66054 -0.00006 0.00052 0.00004 0.00056 2.66110 R57 2.89780 0.00002 0.00005 0.00006 0.00011 2.89791 R58 2.07559 0.00001 -0.00004 0.00004 0.00001 2.07559 R59 2.68104 -0.00002 -0.00020 0.00009 -0.00012 2.68092 R60 2.97113 0.00005 -0.00014 0.00009 -0.00005 2.97108 R61 2.06494 0.00002 0.00002 0.00000 0.00002 2.06497 R62 2.70327 -0.00010 0.00008 -0.00011 -0.00002 2.70324 R63 2.05360 0.00006 0.00005 0.00008 0.00013 2.05372 R64 1.83251 0.00007 0.00027 -0.00001 0.00026 1.83277 R65 1.83866 -0.00003 -0.00028 0.00009 -0.00019 1.83846 R66 1.84073 -0.00004 -0.00005 -0.00008 -0.00013 1.84060 R67 2.51246 0.00005 -0.00004 0.00005 0.00000 2.51246 R68 2.30617 -0.00001 0.00006 0.00000 0.00006 2.30623 R69 2.73018 -0.00008 0.00027 -0.00016 0.00011 2.73029 R70 2.06000 0.00002 -0.00001 0.00003 0.00002 2.06002 R71 2.06222 0.00000 -0.00008 0.00001 -0.00007 2.06215 R72 2.06064 0.00001 0.00001 0.00001 0.00002 2.06066 A1 2.17402 -0.00001 0.00014 0.00007 0.00022 2.17424 A2 2.18026 0.00018 -0.00041 -0.00024 -0.00065 2.17960 A3 1.90695 -0.00018 0.00022 0.00008 0.00030 1.90725 A4 1.96045 0.00001 0.00000 -0.00014 -0.00014 1.96031 A5 1.93290 0.00011 -0.00011 -0.00025 -0.00036 1.93254 A6 1.93820 -0.00013 -0.00011 0.00065 0.00055 1.93875 A7 1.90954 0.00001 -0.00039 -0.00004 -0.00043 1.90910 A8 1.95486 0.00017 0.00021 0.00018 0.00039 1.95525 A9 1.75788 -0.00018 0.00043 -0.00044 -0.00001 1.75787 A10 1.90224 -0.00005 0.00027 0.00004 0.00032 1.90256 A11 1.89777 0.00005 -0.00016 0.00016 0.00001 1.89777 A12 1.93732 -0.00011 -0.00048 -0.00018 -0.00066 1.93666 A13 1.88936 0.00004 0.00012 0.00029 0.00041 1.88976 A14 1.88164 0.00011 0.00057 -0.00005 0.00052 1.88216 A15 1.95431 -0.00003 -0.00030 -0.00024 -0.00054 1.95377 A16 1.89549 -0.00006 -0.00003 -0.00006 -0.00008 1.89541 A17 1.88579 0.00001 0.00009 0.00009 0.00018 1.88597 A18 1.83884 0.00008 0.00002 0.00008 0.00010 1.83894 A19 1.90907 0.00000 -0.00003 0.00001 -0.00002 1.90906 A20 1.98907 0.00001 -0.00012 0.00021 0.00009 1.98916 A21 1.94131 -0.00003 0.00007 -0.00033 -0.00026 1.94105 A22 2.09006 0.00000 0.00001 -0.00011 -0.00010 2.08996 A23 2.09148 0.00001 0.00016 0.00007 0.00023 2.09171 A24 2.09385 -0.00002 -0.00018 -0.00001 -0.00020 2.09366 A25 2.08449 -0.00002 0.00009 0.00001 0.00011 2.08461 A26 2.14257 0.00004 0.00139 -0.00090 0.00049 2.14306 A27 1.89862 -0.00003 -0.00031 -0.00006 -0.00037 1.89825 A28 1.89543 0.00004 0.00006 -0.00011 -0.00005 1.89538 A29 2.11465 0.00004 -0.00027 -0.00002 -0.00029 2.11437 A30 2.07359 -0.00003 -0.00007 0.00009 0.00003 2.07361 A31 2.09311 -0.00001 0.00029 -0.00008 0.00021 2.09331 A32 2.15237 0.00006 -0.00130 -0.00002 -0.00132 2.15106 A33 1.84315 -0.00004 -0.00050 -0.00015 -0.00065 1.84250 A34 1.91247 0.00005 0.00065 0.00027 0.00091 1.91338 A35 1.94795 0.00000 -0.00020 0.00006 -0.00014 1.94781 A36 1.91063 0.00000 0.00021 -0.00002 0.00019 1.91082 A37 1.92441 0.00000 -0.00015 -0.00002 -0.00018 1.92423 A38 1.92350 -0.00002 0.00000 -0.00013 -0.00013 1.92337 A39 1.91786 0.00014 -0.00003 0.00009 0.00005 1.91791 A40 1.89391 -0.00004 0.00002 -0.00010 -0.00008 1.89383 A41 1.94203 -0.00031 -0.00042 -0.00047 -0.00090 1.94113 A42 1.93677 -0.00009 0.00017 0.00011 0.00029 1.93705 A43 1.91457 0.00001 -0.00019 0.00027 0.00008 1.91465 A44 1.85808 0.00027 0.00047 0.00010 0.00057 1.85865 A45 1.89562 0.00000 0.00008 0.00028 0.00036 1.89598 A46 1.95768 0.00009 0.00020 -0.00004 0.00016 1.95784 A47 1.94109 -0.00008 -0.00008 -0.00004 -0.00013 1.94096 A48 1.90067 -0.00005 -0.00014 0.00012 -0.00002 1.90065 A49 1.84025 0.00003 0.00002 -0.00004 -0.00003 1.84023 A50 1.92415 0.00000 -0.00009 -0.00025 -0.00034 1.92381 A51 1.92674 -0.00001 0.00032 0.00010 0.00042 1.92716 A52 1.87141 0.00000 -0.00010 -0.00001 -0.00011 1.87129 A53 1.94979 0.00003 -0.00003 -0.00026 -0.00028 1.94951 A54 1.88634 0.00001 0.00004 0.00015 0.00019 1.88653 A55 1.87761 -0.00001 -0.00018 -0.00006 -0.00023 1.87738 A56 1.95144 0.00000 -0.00005 0.00010 0.00005 1.95149 A57 1.94844 -0.00007 -0.00008 -0.00024 -0.00031 1.94813 A58 1.84662 0.00003 -0.00004 0.00007 0.00003 1.84665 A59 1.97327 0.00000 0.00019 0.00024 0.00043 1.97370 A60 1.87472 -0.00001 0.00020 0.00001 0.00020 1.87492 A61 1.86856 0.00005 -0.00019 -0.00016 -0.00035 1.86821 A62 1.95106 -0.00001 -0.00008 0.00007 -0.00001 1.95106 A63 1.79943 -0.00019 -0.00027 0.00048 0.00020 1.79963 A64 1.97792 0.00004 -0.00015 -0.00048 -0.00063 1.97729 A65 1.93892 0.00009 0.00023 -0.00001 0.00022 1.93914 A66 1.87169 0.00012 0.00021 -0.00027 -0.00006 1.87163 A67 1.94668 -0.00002 -0.00012 0.00029 0.00018 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0.00256 0.00003 0.00259 1.30398 D157 0.94623 0.00000 0.00102 -0.00002 0.00100 0.94723 D158 3.05108 0.00000 0.00088 -0.00012 0.00076 3.05184 D159 -1.21654 -0.00002 0.00093 -0.00032 0.00062 -1.21592 D160 3.01644 0.00001 0.00116 0.00019 0.00135 3.01779 D161 -1.16189 0.00001 0.00102 0.00009 0.00111 -1.16078 D162 0.85368 0.00000 0.00107 -0.00010 0.00097 0.85464 D163 -1.17905 0.00001 0.00131 0.00022 0.00153 -1.17752 D164 0.92580 0.00001 0.00117 0.00013 0.00130 0.92710 D165 2.94137 -0.00001 0.00122 -0.00007 0.00115 2.94252 D166 0.81840 0.00000 0.00014 0.00129 0.00143 0.81983 D167 2.93198 0.00000 -0.00049 0.00116 0.00067 2.93264 D168 -1.29043 -0.00001 -0.00021 0.00119 0.00098 -1.28945 D169 -2.32423 -0.00003 -0.00223 0.00005 -0.00218 -2.32640 D170 -0.28567 0.00002 -0.00192 0.00018 -0.00174 -0.28741 D171 1.83522 0.00000 -0.00194 -0.00011 -0.00205 1.83317 D172 1.87250 -0.00002 -0.00228 0.00025 -0.00203 1.87047 D173 -2.37213 0.00003 -0.00196 0.00038 -0.00159 -2.37372 D174 -0.25124 0.00002 -0.00199 0.00009 -0.00190 -0.25314 D175 -0.17609 -0.00003 -0.00226 0.00044 -0.00182 -0.17791 D176 1.86247 0.00003 -0.00195 0.00057 -0.00138 1.86109 D177 -2.29983 0.00001 -0.00197 0.00028 -0.00169 -2.30152 D178 1.64859 -0.00002 0.00028 -0.00079 -0.00051 1.64808 D179 -0.51992 -0.00002 0.00043 -0.00096 -0.00053 -0.52045 D180 -2.60284 -0.00004 0.00050 -0.00093 -0.00043 -2.60327 D181 0.13674 -0.00003 -0.00095 -0.00183 -0.00278 0.13396 D182 -2.93863 -0.00004 -0.00104 -0.00158 -0.00262 -2.94125 D183 -1.47617 0.00000 0.00062 0.00119 0.00181 -1.47435 D184 0.66207 0.00001 0.00093 0.00119 0.00212 0.66420 D185 2.73719 0.00001 0.00084 0.00125 0.00209 2.73928 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.033803 0.001800 NO RMS Displacement 0.006895 0.001200 NO Predicted change in Energy=-5.672888D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:27:55 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 -4.005592 0.294118 1.695731 2 6 0 -3.107621 -0.924755 -0.188019 3 6 0 -4.094423 -0.086122 -1.011504 4 6 0 -5.442383 -0.041315 -0.281482 5 6 0 -5.210725 0.447890 1.127641 6 1 0 -4.245544 -0.573505 -1.984265 7 1 0 -6.092827 0.667427 -0.810952 8 1 0 -5.974025 1.031077 1.630722 9 1 0 -3.406817 -1.971897 -0.123852 10 8 0 -2.966039 -0.388514 1.133932 11 8 0 -1.790183 -0.779445 -0.672696 12 8 0 -3.631948 1.248403 -1.153016 13 1 0 -2.895777 1.258887 -1.790749 14 8 0 -5.958022 -1.371750 -0.356665 15 1 0 -6.802331 -1.403706 0.119946 16 6 0 -3.502108 1.084196 2.875513 17 8 0 -4.230086 1.205981 3.984339 18 8 0 -2.440430 1.674143 2.777197 19 6 0 -5.334471 0.335507 4.304737 20 1 0 -5.293104 0.195925 5.385453 21 1 0 -6.275521 0.822096 4.035780 22 1 0 -5.248656 -0.626425 3.795986 23 6 0 -0.067465 -0.821955 -2.236026 24 6 0 0.999802 -1.200965 -0.089360 25 6 0 0.838967 -2.670539 -0.505251 26 6 0 -0.601032 -2.931524 -1.028197 27 6 0 -1.223948 -1.655734 -1.644147 28 1 0 0.539464 -1.445207 -2.898032 29 1 0 0.991390 -3.283289 0.397167 30 1 0 -0.497065 -3.669697 -1.835515 31 1 0 -1.960661 -1.924033 -2.411045 32 1 0 0.311587 -0.993934 0.739090 33 8 0 0.716026 -0.305248 -1.159632 34 8 0 2.295968 -0.953105 0.426204 35 8 0 1.737373 -3.022689 -1.536619 36 1 0 2.653312 -2.978266 -1.179775 37 8 0 -1.486137 -3.379117 -0.017545 38 1 0 -1.251732 -4.290988 0.215850 39 6 0 -0.595127 0.385891 -3.006892 40 8 0 -0.543709 0.167288 -4.315199 41 8 0 -1.038206 1.402798 -2.493947 42 6 0 -1.060799 1.212413 -5.176144 43 1 0 -2.126477 1.361039 -4.987536 44 1 0 -0.520521 2.143485 -4.995516 45 1 0 -0.893815 0.854086 -6.190263 46 6 0 3.876500 0.808554 0.730729 47 6 0 5.975517 -0.291581 0.893540 48 6 0 5.763383 -0.557671 -0.616510 49 6 0 4.353199 -1.099542 -0.879965 50 6 0 3.245119 -0.155934 -0.285277 51 1 0 4.439971 1.569907 0.173487 52 1 0 6.495382 -1.311356 -0.936705 53 1 0 4.222994 -1.182513 -1.961737 54 1 0 2.756197 0.406086 -1.076597 55 1 0 6.312873 -1.198814 1.403683 56 8 0 4.765444 0.058755 1.563596 57 8 0 6.939109 0.731671 0.979889 58 1 0 7.313779 0.742527 1.874391 59 8 0 5.886358 0.629373 -1.383625 60 1 0 6.693450 1.078851 -1.078582 61 8 0 4.239401 -2.426339 -0.357496 62 1 0 3.863652 -2.339974 0.536953 63 6 0 2.816694 1.558900 1.545032 64 8 0 3.109932 2.117272 2.715459 65 8 0 1.694018 1.716114 1.093074 66 6 0 4.438019 2.228821 3.273315 67 1 0 4.700933 1.310123 3.797932 68 1 0 5.179019 2.446595 2.502405 69 1 0 4.370789 3.061707 3.973941 70 19 0 -0.881215 1.676068 0.482566 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1322135 0.0567384 0.0483092 Leave Link 202 at Thu Oct 23 02:27:55 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5885.4588613081 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 23 02:27:55 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= 9.83D-04 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= 649 649 650 650 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:27:57 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:27:57 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_input0081-185347/Gau-62841.chk" B after Tr= 0.000115 -0.000451 0.000604 Rot= 1.000000 -0.000085 -0.000026 -0.000006 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= -2771.83117314845 Leave Link 401 at Thu Oct 23 02:28:08 2014, MaxMem= 1048576000 cpu: 91.0 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00521377940 DIIS: error= 2.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00521377940 IErMin= 1 ErrMin= 2.21D-04 ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-05 BMatP= 9.43D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=1.53D-03 OVMax= 2.12D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.54D-05 CP: 1.00D+00 E= -2772.00538631865 Delta-E= -0.000172539250 Rises=F Damp=F DIIS: error= 3.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00538631865 IErMin= 2 ErrMin= 3.91D-05 ErrMax= 3.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-06 BMatP= 9.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-01 0.103D+01 Coeff: -0.336D-01 0.103D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.37D-06 MaxDP=6.49D-04 DE=-1.73D-04 OVMax= 1.21D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.30D-06 CP: 1.00D+00 1.04D+00 E= -2772.00538302666 Delta-E= 0.000003291989 Rises=F Damp=F DIIS: error= 5.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00538631865 IErMin= 2 ErrMin= 3.91D-05 ErrMax= 5.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-06 BMatP= 3.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-01 0.673D+00 0.378D+00 Coeff: -0.510D-01 0.673D+00 0.378D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.42D-06 MaxDP=3.65D-04 DE= 3.29D-06 OVMax= 9.11D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.47D-06 CP: 1.00D+00 1.08D+00 4.41D-01 E= -2772.00538986423 Delta-E= -0.000006837563 Rises=F Damp=F DIIS: error= 7.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00538986423 IErMin= 4 ErrMin= 7.76D-06 ErrMax= 7.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 3.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-01 0.287D+00 0.187D+00 0.549D+00 Coeff: -0.235D-01 0.287D+00 0.187D+00 0.549D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.39D-07 MaxDP=8.61D-05 DE=-6.84D-06 OVMax= 2.24D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.81D-07 CP: 1.00D+00 1.08D+00 4.58D-01 6.80D-01 E= -2772.00538995842 Delta-E= -0.000000094193 Rises=F Damp=F DIIS: error= 4.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00538995842 IErMin= 5 ErrMin= 4.42D-06 ErrMax= 4.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-08 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-02 0.575D-01 0.484D-01 0.384D+00 0.515D+00 Coeff: -0.528D-02 0.575D-01 0.484D-01 0.384D+00 0.515D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.68D-07 MaxDP=2.81D-05 DE=-9.42D-08 OVMax= 7.11D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 1.00D+00 1.08D+00 4.54D-01 8.00D-01 6.14D-01 E= -2772.00539000959 Delta-E= -0.000000051168 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00539000959 IErMin= 6 ErrMin= 1.00D-06 ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 6.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-03 0.428D-02 0.876D-02 0.140D+00 0.245D+00 0.603D+00 Coeff: -0.688D-03 0.428D-02 0.876D-02 0.140D+00 0.245D+00 0.603D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.12D-08 MaxDP=8.14D-06 DE=-5.12D-08 OVMax= 1.51D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.68D-08 CP: 1.00D+00 1.08D+00 4.56D-01 8.13D-01 6.42D-01 CP: 7.07D-01 E= -2772.00539001076 Delta-E= -0.000000001170 Rises=F Damp=F DIIS: error= 5.93D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00539001076 IErMin= 7 ErrMin= 5.93D-07 ErrMax= 5.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-10 BMatP= 2.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-03-0.549D-02-0.914D-03 0.383D-01 0.902D-01 0.400D+00 Coeff-Com: 0.478D+00 Coeff: 0.282D-03-0.549D-02-0.914D-03 0.383D-01 0.902D-01 0.400D+00 Coeff: 0.478D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.11D-08 MaxDP=4.65D-06 DE=-1.17D-09 OVMax= 8.80D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.50D-08 CP: 1.00D+00 1.08D+00 4.58D-01 8.14D-01 6.54D-01 CP: 7.50D-01 5.65D-01 E= -2772.00539001103 Delta-E= -0.000000000276 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00539001103 IErMin= 8 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-11 BMatP= 7.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-03-0.389D-02-0.168D-02 0.515D-02 0.213D-01 0.155D+00 Coeff-Com: 0.275D+00 0.550D+00 Coeff: 0.252D-03-0.389D-02-0.168D-02 0.515D-02 0.213D-01 0.155D+00 Coeff: 0.275D+00 0.550D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=9.20D-07 DE=-2.76D-10 OVMax= 1.57D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.18D-09 CP: 1.00D+00 1.08D+00 4.58D-01 8.15D-01 6.54D-01 CP: 7.69D-01 6.18D-01 7.30D-01 E= -2772.00539001126 Delta-E= -0.000000000226 Rises=F Damp=F DIIS: error= 4.30D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00539001126 IErMin= 9 ErrMin= 4.30D-08 ErrMax= 4.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-12 BMatP= 5.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.852D-04-0.118D-02-0.706D-03-0.225D-02-0.158D-02 0.236D-01 Coeff-Com: 0.741D-01 0.273D+00 0.635D+00 Coeff: 0.852D-04-0.118D-02-0.706D-03-0.225D-02-0.158D-02 0.236D-01 Coeff: 0.741D-01 0.273D+00 0.635D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.87D-09 MaxDP=3.66D-07 DE=-2.26D-10 OVMax= 4.11D-07 SCF Done: E(RB3LYP) = -2772.00539001 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0072 KE= 2.752189186831D+03 PE=-1.825326459553D+04 EE= 6.843611157375D+03 Leave Link 502 at Thu Oct 23 02:30:29 2014, MaxMem= 1048576000 cpu: 1115.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:30:29 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 Thu Oct 23 02:30:29 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 02:31:19 2014, MaxMem= 1048576000 cpu: 399.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.08134505D-01-3.34165937D-01 2.40762446D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062023 0.000018267 0.000085661 2 6 -0.000225846 -0.000034941 0.000053162 3 6 0.000071946 -0.000087155 -0.000074088 4 6 0.000001880 -0.000108230 -0.000013104 5 6 -0.000015464 -0.000020588 -0.000006772 6 1 0.000003994 0.000018859 -0.000010106 7 1 0.000020206 -0.000000453 -0.000015638 8 1 0.000002647 -0.000004265 0.000015728 9 1 -0.000023640 -0.000005831 -0.000013726 10 8 0.000059845 -0.000049727 -0.000199333 11 8 0.000265353 0.000144070 0.000321945 12 8 0.000123380 0.000026739 0.000033743 13 1 0.000023058 -0.000015470 -0.000010594 14 8 -0.000089265 0.000039215 -0.000031037 15 1 0.000055564 -0.000034318 0.000041805 16 6 0.000054841 0.000130130 -0.000085112 17 8 -0.000046078 -0.000210152 0.000010843 18 8 0.000008582 -0.000039493 0.000003557 19 6 0.000078729 0.000137506 -0.000003559 20 1 -0.000015488 0.000001877 0.000002274 21 1 -0.000007188 -0.000006225 0.000012674 22 1 -0.000001719 -0.000005873 -0.000010453 23 6 -0.000135152 0.000122220 0.000028655 24 6 -0.000008625 0.000044755 -0.000219080 25 6 -0.000004469 0.000040228 0.000066620 26 6 -0.000031252 -0.000023254 0.000019541 27 6 -0.000126853 0.000090431 -0.000065805 28 1 0.000008200 -0.000015641 0.000048220 29 1 0.000003957 -0.000008549 -0.000018953 30 1 -0.000001068 -0.000000310 -0.000004383 31 1 -0.000061587 -0.000012611 -0.000004382 32 1 0.000000285 -0.000006623 0.000015792 33 8 0.000021609 -0.000058100 0.000158173 34 8 0.000062299 -0.000036920 0.000102056 35 8 0.000032074 -0.000014911 -0.000024589 36 1 0.000008092 -0.000013568 0.000020094 37 8 0.000046637 -0.000001129 -0.000001898 38 1 -0.000003216 -0.000013055 -0.000002445 39 6 0.000911553 0.000066344 -0.000422532 40 8 -0.000596900 -0.000156312 0.000077590 41 8 -0.000075655 -0.000084221 0.000223911 42 6 -0.000059222 0.000116641 -0.000081694 43 1 0.000011940 -0.000001314 0.000008814 44 1 0.000010041 -0.000012663 0.000006617 45 1 -0.000000322 -0.000012399 0.000011273 46 6 0.000168631 0.000010169 0.000015341 47 6 0.000315923 0.000054757 -0.000137071 48 6 -0.000050598 -0.000018012 0.000082288 49 6 0.000003413 -0.000099511 0.000037295 50 6 -0.000100823 -0.000033966 0.000006745 51 1 -0.000005846 -0.000003434 0.000000460 52 1 -0.000003336 0.000000261 -0.000019018 53 1 0.000039681 0.000009335 -0.000011738 54 1 0.000003025 0.000006806 0.000000583 55 1 -0.000024439 0.000005763 0.000018835 56 8 -0.000235913 0.000106095 0.000036546 57 8 -0.000094282 -0.000089802 0.000093070 58 1 -0.000000069 0.000008584 -0.000070314 59 8 -0.000036578 0.000008475 -0.000077888 60 1 0.000051472 0.000034432 0.000037995 61 8 -0.000074037 0.000081814 -0.000058684 62 1 0.000034261 0.000005876 0.000012248 63 6 -0.000055195 -0.000066257 0.000010148 64 8 0.000115388 0.000056293 0.000030960 65 8 0.000072358 0.000012065 0.000017057 66 6 -0.000139385 -0.000023074 -0.000035325 67 1 0.000023059 -0.000002563 -0.000005386 68 1 0.000020134 0.000005820 -0.000006398 69 1 0.000004969 0.000002276 -0.000000865 70 19 -0.000327492 0.000024818 -0.000026346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911553 RMS 0.000111640 Leave Link 716 at Thu Oct 23 02:31:19 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000340502 RMS 0.000070102 Search for a local minimum. Step number 67 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .70102D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 DE= -5.67D-06 DEPred=-5.67D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 4.7299D+00 1.0305D-01 Trust test= 1.00D+00 RLast= 3.43D-02 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 0 1 0 1 1 1 1 1 1 1 0 0 1 1 1 1 0 ITU= 1 1 1 0 0 -1 1 0 1 0 0 -1 0 1 1 1 1 1 0 -1 ITU= 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00190 0.00225 0.00302 0.00338 0.00390 Eigenvalues --- 0.00528 0.00567 0.00621 0.00681 0.00815 Eigenvalues --- 0.00885 0.00939 0.01000 0.01237 0.01314 Eigenvalues --- 0.01408 0.01490 0.01554 0.01578 0.01619 Eigenvalues --- 0.01640 0.01745 0.01847 0.02000 0.02050 Eigenvalues --- 0.02394 0.02455 0.02481 0.02778 0.02929 Eigenvalues --- 0.03315 0.03442 0.03627 0.04056 0.04219 Eigenvalues --- 0.04315 0.04511 0.04569 0.04661 0.04763 Eigenvalues --- 0.04822 0.04902 0.05042 0.05053 0.05233 Eigenvalues --- 0.05381 0.05547 0.05724 0.05847 0.05954 Eigenvalues --- 0.06106 0.06130 0.06297 0.06428 0.06512 Eigenvalues --- 0.06630 0.06707 0.06773 0.06940 0.07141 Eigenvalues --- 0.07226 0.07267 0.07474 0.07566 0.07694 Eigenvalues --- 0.07738 0.08206 0.08703 0.08827 0.09149 Eigenvalues --- 0.09705 0.09810 0.10118 0.10256 0.10365 Eigenvalues --- 0.10433 0.10592 0.10723 0.10813 0.10903 Eigenvalues --- 0.11332 0.12246 0.12768 0.13278 0.14532 Eigenvalues --- 0.15063 0.15263 0.15366 0.15677 0.15762 Eigenvalues --- 0.15867 0.15956 0.15980 0.16011 0.16019 Eigenvalues --- 0.16043 0.16079 0.16160 0.16195 0.16329 Eigenvalues --- 0.16519 0.16785 0.17082 0.17304 0.17381 Eigenvalues --- 0.17709 0.18010 0.18143 0.18256 0.19998 Eigenvalues --- 0.20446 0.20866 0.21398 0.21702 0.22392 Eigenvalues --- 0.22433 0.23121 0.23996 0.24118 0.24504 Eigenvalues --- 0.24821 0.25020 0.25286 0.25455 0.25866 Eigenvalues --- 0.26131 0.26510 0.26859 0.27076 0.27357 Eigenvalues --- 0.27667 0.27989 0.28063 0.29241 0.29698 Eigenvalues --- 0.30313 0.30540 0.30854 0.31366 0.31479 Eigenvalues --- 0.31491 0.31558 0.31629 0.31765 0.31784 Eigenvalues --- 0.31910 0.31964 0.32152 0.32180 0.32275 Eigenvalues --- 0.32827 0.33485 0.33962 0.33998 0.33999 Eigenvalues --- 0.34105 0.34214 0.34244 0.34279 0.34329 Eigenvalues --- 0.34394 0.34407 0.34802 0.36099 0.37388 Eigenvalues --- 0.39032 0.40419 0.40603 0.41224 0.42021 Eigenvalues --- 0.42172 0.42546 0.42902 0.43524 0.43718 Eigenvalues --- 0.44147 0.44480 0.44645 0.45101 0.45395 Eigenvalues --- 0.45741 0.46342 0.47599 0.48070 0.49423 Eigenvalues --- 0.51891 0.53131 0.54971 0.56356 0.56796 Eigenvalues --- 0.57026 0.57497 0.57682 0.58051 0.58163 Eigenvalues --- 0.59487 0.61446 0.72066 0.91023 0.95305 Eigenvalues --- 0.98535 0.99618 1.66389 2.44240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-2.40238340D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.10D-05 SmlDif= 1.00D-05 RMS Error= 0.1260640066D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.35123 -0.07519 -0.67758 0.24931 0.15223 Iteration 1 RMS(Cart)= 0.00301387 RMS(Int)= 0.00000395 Iteration 2 RMS(Cart)= 0.00001700 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 ITry= 1 IFail=0 DXMaxC= 1.82D-02 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53443 0.00002 -0.00002 0.00004 0.00002 2.53445 R2 2.57882 -0.00003 -0.00010 0.00000 -0.00010 2.57872 R3 2.84691 -0.00003 0.00000 0.00006 0.00006 2.84697 R4 2.90011 -0.00017 -0.00001 0.00000 -0.00001 2.90010 R5 2.06157 0.00001 0.00006 0.00007 0.00012 2.06169 R6 2.70908 -0.00025 0.00025 -0.00010 0.00015 2.70923 R7 2.66691 -0.00008 -0.00046 -0.00001 -0.00047 2.66643 R8 2.89809 0.00004 -0.00002 -0.00001 -0.00003 2.89806 R9 2.07582 0.00000 -0.00005 -0.00005 -0.00009 2.07572 R10 2.68239 0.00006 0.00024 0.00021 0.00045 2.68284 R11 2.85256 0.00007 0.00007 0.00006 0.00013 2.85269 R12 2.07503 0.00000 0.00000 -0.00001 -0.00001 2.07502 R13 2.70012 0.00000 0.00010 -0.00002 0.00008 2.70020 R14 2.04913 0.00000 -0.00002 0.00000 -0.00002 2.04911 R15 2.69392 -0.00009 -0.00009 0.00003 -0.00007 2.69385 R16 1.84068 0.00003 -0.00010 0.00005 -0.00005 1.84062 R17 1.83317 -0.00003 0.00000 0.00001 0.00001 1.83317 R18 2.51715 0.00000 0.00019 -0.00001 0.00018 2.51734 R19 2.30273 -0.00001 -0.00012 -0.00001 -0.00013 2.30260 R20 2.72543 -0.00012 0.00014 -0.00020 -0.00006 2.72537 R21 2.06071 0.00000 -0.00002 -0.00001 -0.00002 2.06068 R22 2.06550 0.00000 -0.00002 0.00004 0.00002 2.06552 R23 2.06275 0.00001 0.00004 -0.00001 0.00004 2.06279 R24 2.91714 -0.00008 0.00004 0.00006 0.00009 2.91723 R25 2.06582 -0.00002 0.00003 0.00000 0.00003 2.06586 R26 2.69872 0.00015 -0.00015 0.00008 -0.00008 2.69864 R27 2.88550 0.00010 -0.00014 0.00000 -0.00014 2.88537 R28 2.90212 0.00000 0.00006 0.00002 0.00009 2.90220 R29 2.07253 0.00001 -0.00006 0.00001 -0.00005 2.07248 R30 2.69133 0.00000 0.00010 -0.00007 0.00003 2.69136 R31 2.67734 0.00012 -0.00006 0.00010 0.00004 2.67738 R32 2.93680 0.00000 0.00000 0.00008 0.00008 2.93688 R33 2.08132 -0.00001 -0.00004 -0.00002 -0.00005 2.08127 R34 2.66904 0.00003 0.00013 0.00007 0.00020 2.66924 R35 2.92454 0.00001 -0.00010 -0.00005 -0.00015 2.92439 R36 2.07652 0.00000 -0.00002 0.00002 0.00000 2.07653 R37 2.67593 -0.00002 0.00008 -0.00004 0.00004 2.67597 R38 2.07256 0.00005 0.00002 -0.00002 0.00000 2.07256 R39 2.70077 0.00003 -0.00022 -0.00010 -0.00032 2.70045 R40 1.85949 0.00001 0.00000 -0.00001 -0.00001 1.85948 R41 1.83306 0.00001 0.00001 -0.00001 0.00000 1.83306 R42 2.50850 -0.00004 -0.00009 -0.00008 -0.00017 2.50833 R43 2.30944 0.00005 0.00006 0.00004 0.00010 2.30954 R44 7.05117 0.00001 0.00160 0.00111 0.00271 7.05388 R45 2.73906 0.00011 -0.00006 0.00012 0.00005 2.73911 R46 2.06433 -0.00001 0.00000 -0.00001 -0.00001 2.06432 R47 2.06268 0.00000 0.00001 0.00000 0.00001 2.06268 R48 2.05687 -0.00001 0.00000 -0.00001 -0.00001 2.05686 R49 2.90376 0.00010 -0.00006 0.00014 0.00008 2.90384 R50 2.07670 -0.00001 -0.00004 0.00001 -0.00003 2.07667 R51 2.70309 -0.00010 0.00032 -0.00017 0.00015 2.70325 R52 2.89646 -0.00004 -0.00003 0.00004 0.00001 2.89647 R53 2.92514 -0.00004 -0.00010 -0.00003 -0.00013 2.92501 R54 2.06761 0.00000 0.00006 0.00001 0.00006 2.06768 R55 2.69641 0.00016 -0.00041 0.00023 -0.00019 2.69623 R56 2.66110 -0.00013 0.00018 -0.00015 0.00003 2.66113 R57 2.89791 0.00001 0.00015 -0.00002 0.00013 2.89804 R58 2.07559 0.00000 -0.00005 0.00001 -0.00004 2.07556 R59 2.68092 0.00005 0.00007 0.00002 0.00009 2.68101 R60 2.97108 0.00002 0.00000 0.00005 0.00005 2.97113 R61 2.06497 0.00001 -0.00001 0.00001 -0.00001 2.06496 R62 2.70324 -0.00009 -0.00009 -0.00014 -0.00023 2.70301 R63 2.05372 0.00000 0.00002 0.00002 0.00004 2.05377 R64 1.83277 -0.00006 0.00014 -0.00004 0.00009 1.83287 R65 1.83846 0.00007 -0.00006 0.00003 -0.00003 1.83843 R66 1.84060 0.00000 -0.00007 0.00000 -0.00007 1.84053 R67 2.51246 0.00001 0.00008 0.00004 0.00012 2.51258 R68 2.30623 -0.00007 0.00001 -0.00001 0.00000 2.30623 R69 2.73029 -0.00010 -0.00001 -0.00014 -0.00015 2.73013 R70 2.06002 0.00001 -0.00002 0.00002 0.00000 2.06003 R71 2.06215 0.00002 -0.00003 0.00003 0.00000 2.06215 R72 2.06066 0.00000 0.00001 0.00000 0.00001 2.06068 A1 2.17424 -0.00002 0.00005 -0.00010 -0.00004 2.17420 A2 2.17960 0.00017 -0.00005 0.00018 0.00014 2.17974 A3 1.90725 -0.00016 -0.00009 -0.00005 -0.00014 1.90711 A4 1.96031 0.00002 -0.00017 -0.00011 -0.00028 1.96003 A5 1.93254 0.00010 -0.00039 -0.00009 -0.00048 1.93206 A6 1.93875 -0.00025 0.00069 0.00011 0.00079 1.93954 A7 1.90910 0.00001 -0.00004 0.00014 0.00010 1.90920 A8 1.95525 0.00017 0.00028 -0.00011 0.00018 1.95543 A9 1.75787 -0.00005 -0.00041 0.00008 -0.00033 1.75753 A10 1.90256 -0.00004 0.00003 -0.00026 -0.00024 1.90232 A11 1.89777 0.00004 0.00020 0.00016 0.00036 1.89813 A12 1.93666 -0.00011 -0.00030 -0.00006 -0.00036 1.93630 A13 1.88976 0.00001 0.00027 0.00009 0.00036 1.89012 A14 1.88216 0.00011 -0.00015 0.00017 0.00001 1.88218 A15 1.95377 -0.00001 -0.00003 -0.00010 -0.00013 1.95364 A16 1.89541 -0.00004 0.00006 -0.00024 -0.00018 1.89523 A17 1.88597 0.00000 -0.00001 -0.00001 -0.00002 1.88595 A18 1.83894 0.00003 0.00012 0.00008 0.00020 1.83914 A19 1.90906 0.00000 -0.00009 -0.00007 -0.00016 1.90889 A20 1.98916 0.00002 0.00018 0.00000 0.00017 1.98933 A21 1.94105 -0.00001 -0.00025 0.00024 -0.00001 1.94104 A22 2.08996 -0.00002 0.00006 -0.00011 -0.00004 2.08992 A23 2.09171 0.00000 0.00010 0.00003 0.00013 2.09184 A24 2.09366 0.00002 -0.00022 0.00009 -0.00013 2.09353 A25 2.08461 -0.00001 -0.00009 0.00004 -0.00005 2.08456 A26 2.14306 -0.00023 -0.00044 -0.00032 -0.00076 2.14230 A27 1.89825 -0.00002 0.00015 -0.00008 0.00007 1.89833 A28 1.89538 0.00003 -0.00013 0.00020 0.00007 1.89545 A29 2.11437 0.00003 -0.00030 0.00011 -0.00019 2.11417 A30 2.07361 -0.00002 0.00015 0.00003 0.00018 2.07379 A31 2.09331 0.00000 0.00013 -0.00012 0.00002 2.09333 A32 2.15106 0.00014 -0.00050 0.00035 -0.00015 2.15091 A33 1.84250 0.00002 -0.00018 -0.00002 -0.00020 1.84230 A34 1.91338 0.00001 0.00038 0.00004 0.00041 1.91380 A35 1.94781 0.00000 -0.00012 0.00010 -0.00002 1.94778 A36 1.91082 -0.00002 0.00008 -0.00011 -0.00002 1.91080 A37 1.92423 0.00001 -0.00007 -0.00001 -0.00008 1.92415 A38 1.92337 -0.00001 -0.00008 -0.00001 -0.00008 1.92329 A39 1.91791 0.00011 -0.00014 -0.00002 -0.00016 1.91775 A40 1.89383 -0.00002 -0.00008 -0.00010 -0.00018 1.89365 A41 1.94113 -0.00024 -0.00014 -0.00004 -0.00019 1.94094 A42 1.93705 -0.00013 0.00007 -0.00010 -0.00003 1.93703 A43 1.91465 -0.00002 0.00008 0.00009 0.00017 1.91483 A44 1.85865 0.00029 0.00022 0.00017 0.00039 1.85904 A45 1.89598 0.00000 0.00015 -0.00012 0.00003 1.89601 A46 1.95784 0.00007 0.00007 0.00011 0.00017 1.95802 A47 1.94096 -0.00024 -0.00013 0.00010 -0.00003 1.94092 A48 1.90065 -0.00006 -0.00008 0.00000 -0.00008 1.90057 A49 1.84023 0.00007 -0.00008 -0.00012 -0.00021 1.84002 A50 1.92381 0.00017 0.00008 0.00002 0.00009 1.92390 A51 1.92716 0.00001 0.00032 -0.00003 0.00028 1.92744 A52 1.87129 0.00000 -0.00007 0.00003 -0.00005 1.87125 A53 1.94951 0.00001 -0.00023 0.00009 -0.00014 1.94937 A54 1.88653 -0.00001 0.00004 -0.00003 0.00001 1.88654 A55 1.87738 0.00000 -0.00004 0.00009 0.00005 1.87742 A56 1.95149 -0.00002 -0.00001 -0.00014 -0.00015 1.95135 A57 1.94813 -0.00002 -0.00005 -0.00009 -0.00014 1.94799 A58 1.84665 0.00001 -0.00011 0.00013 0.00002 1.84667 A59 1.97370 -0.00001 0.00017 -0.00001 0.00016 1.97386 A60 1.87492 -0.00001 0.00007 0.00002 0.00010 1.87502 A61 1.86821 0.00005 0.00003 -0.00017 -0.00014 1.86807 A62 1.95106 -0.00001 -0.00012 0.00012 0.00000 1.95106 A63 1.79963 -0.00013 0.00036 0.00015 0.00051 1.80014 A64 1.97729 0.00003 -0.00040 -0.00037 -0.00078 1.97652 A65 1.93914 0.00005 0.00009 0.00007 0.00016 1.93929 A66 1.87163 0.00009 -0.00026 0.00002 -0.00024 1.87139 A67 1.94686 -0.00001 0.00017 0.00011 0.00028 1.94714 A68 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-0.00008 1.30390 D157 0.94723 -0.00001 -0.00003 -0.00019 -0.00022 0.94701 D158 3.05184 0.00000 -0.00019 -0.00009 -0.00028 3.05156 D159 -1.21592 0.00000 -0.00035 -0.00012 -0.00048 -1.21640 D160 3.01779 -0.00001 0.00013 -0.00011 0.00002 3.01782 D161 -1.16078 0.00001 -0.00003 -0.00001 -0.00004 -1.16081 D162 0.85464 0.00001 -0.00019 -0.00004 -0.00023 0.85441 D163 -1.17752 -0.00001 -0.00003 -0.00025 -0.00028 -1.17779 D164 0.92710 0.00000 -0.00019 -0.00014 -0.00033 0.92676 D165 2.94252 0.00000 -0.00036 -0.00018 -0.00053 2.94199 D166 0.81983 -0.00002 0.00091 -0.00092 -0.00001 0.81983 D167 2.93264 0.00000 0.00086 -0.00081 0.00005 2.93269 D168 -1.28945 -0.00001 0.00086 -0.00097 -0.00011 -1.28956 D169 -2.32640 -0.00004 -0.00038 0.00025 -0.00012 -2.32653 D170 -0.28741 0.00002 -0.00007 0.00019 0.00013 -0.28728 D171 1.83317 0.00001 -0.00042 0.00023 -0.00019 1.83298 D172 1.87047 -0.00003 -0.00019 0.00031 0.00012 1.87059 D173 -2.37372 0.00003 0.00011 0.00025 0.00037 -2.37335 D174 -0.25314 0.00002 -0.00024 0.00029 0.00005 -0.25309 D175 -0.17791 -0.00001 0.00007 0.00021 0.00028 -0.17763 D176 1.86109 0.00005 0.00038 0.00015 0.00053 1.86162 D177 -2.30152 0.00004 0.00003 0.00019 0.00021 -2.30131 D178 1.64808 0.00000 -0.00136 -0.00077 -0.00213 1.64595 D179 -0.52045 -0.00004 -0.00154 -0.00081 -0.00235 -0.52280 D180 -2.60327 -0.00003 -0.00140 -0.00095 -0.00235 -2.60562 D181 0.13396 -0.00002 -0.00354 -0.00048 -0.00402 0.12994 D182 -2.94125 0.00001 -0.00299 -0.00025 -0.00323 -2.94448 D183 -1.47435 0.00001 0.00232 0.00114 0.00346 -1.47089 D184 0.66420 0.00001 0.00249 0.00122 0.00371 0.66791 D185 2.73928 0.00000 0.00250 0.00110 0.00359 2.74288 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.018159 0.001800 NO RMS Displacement 0.003010 0.001200 NO Predicted change in Energy=-2.905001D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:31:20 2014, MaxMem= 1048576000 cpu: 2.0 (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 -4.007243 0.294441 1.695998 2 6 0 -3.106543 -0.924940 -0.186114 3 6 0 -4.091366 -0.085512 -1.011151 4 6 0 -5.440699 -0.040984 -0.283688 5 6 0 -5.211499 0.448034 1.125977 6 1 0 -4.240416 -0.571660 -1.984794 7 1 0 -6.090087 0.668022 -0.814093 8 1 0 -5.975743 1.031148 1.627680 9 1 0 -3.407308 -1.971704 -0.122012 10 8 0 -2.966780 -0.388077 1.135867 11 8 0 -1.788098 -0.781455 -0.667864 12 8 0 -3.627942 1.249195 -1.150211 13 1 0 -2.892736 1.260670 -1.788997 14 8 0 -5.956441 -1.371348 -0.360215 15 1 0 -6.800879 -1.403739 0.116145 16 6 0 -3.505428 1.084770 2.876365 17 8 0 -4.235217 1.206627 3.984108 18 8 0 -2.443680 1.674716 2.779660 19 6 0 -5.340045 0.336073 4.302616 20 1 0 -5.302713 0.199831 5.383892 21 1 0 -6.280692 0.820597 4.028533 22 1 0 -5.251142 -0.627363 3.797207 23 6 0 -0.067783 -0.821664 -2.234612 24 6 0 1.000848 -1.201865 -0.088938 25 6 0 0.839893 -2.671322 -0.505366 26 6 0 -0.599996 -2.932386 -1.028701 27 6 0 -1.223706 -1.655829 -1.642058 28 1 0 0.538650 -1.444776 -2.897233 29 1 0 0.992259 -3.284347 0.396840 30 1 0 -0.495578 -3.668964 -1.837417 31 1 0 -1.961838 -1.923007 -2.407981 32 1 0 0.313121 -0.995213 0.739974 33 8 0 0.716458 -0.305522 -1.158546 34 8 0 2.297213 -0.954230 0.426287 35 8 0 1.738689 -3.023128 -1.536654 36 1 0 2.654397 -2.979639 -1.179113 37 8 0 -1.484912 -3.382405 -0.018933 38 1 0 -1.250247 -4.294723 0.212447 39 6 0 -0.596482 0.386162 -3.004655 40 8 0 -0.547249 0.168525 -4.313117 41 8 0 -1.038996 1.402683 -2.490334 42 6 0 -1.065742 1.214301 -5.172475 43 1 0 -2.130848 1.363636 -4.981248 44 1 0 -0.524323 2.144901 -4.992819 45 1 0 -0.901441 0.856173 -6.187097 46 6 0 3.877462 0.807937 0.729661 47 6 0 5.976842 -0.291437 0.892898 48 6 0 5.764550 -0.558853 -0.616823 49 6 0 4.354399 -1.101226 -0.879820 50 6 0 3.246162 -0.157470 -0.285585 51 1 0 4.440744 1.568974 0.171827 52 1 0 6.496732 -1.312500 -0.936618 53 1 0 4.224317 -1.184747 -1.961560 54 1 0 2.757269 0.404030 -1.077323 55 1 0 6.314563 -1.198244 1.403630 56 8 0 4.766863 0.058935 1.562897 57 8 0 6.940208 0.732116 0.978427 58 1 0 7.314961 0.743612 1.872941 59 8 0 5.886959 0.627539 -1.385126 60 1 0 6.693932 1.077592 -1.080671 61 8 0 4.240661 -2.427757 -0.357004 62 1 0 3.866838 -2.341255 0.538195 63 6 0 2.817925 1.559049 1.543618 64 8 0 3.111800 2.120351 2.712557 65 8 0 1.694799 1.714963 1.092330 66 6 0 4.439472 2.230625 3.271447 67 1 0 4.701242 1.311728 3.796293 68 1 0 5.181280 2.447959 2.501190 69 1 0 4.372353 3.063485 3.972125 70 19 0 -0.882943 1.676412 0.486280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1322463 0.0567133 0.0482993 Leave Link 202 at Thu Oct 23 02:31:20 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 5885.2410480016 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 23 02:31:20 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= 9.83D-04 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= 649 649 650 650 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:31:21 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:31:21 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_input0081-185347/Gau-62841.chk" B after Tr= 0.000023 -0.000147 0.000727 Rot= 1.000000 -0.000008 -0.000024 -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 Thu Oct 23 02:31:22 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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00535855080 DIIS: error= 1.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00535855080 IErMin= 1 ErrMin= 1.21D-04 ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 2.00D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=6.15D-04 OVMax= 6.84D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 E= -2772.00539511362 Delta-E= -0.000036562822 Rises=F Damp=F DIIS: error= 9.61D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00539511362 IErMin= 2 ErrMin= 9.61D-06 ErrMax= 9.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-07 BMatP= 2.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-01 0.105D+01 Coeff: -0.466D-01 0.105D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=1.49D-04 DE=-3.66D-05 OVMax= 2.16D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.70D-06 CP: 1.00D+00 1.05D+00 E= -2772.00539496136 Delta-E= 0.000000152268 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00539511362 IErMin= 2 ErrMin= 9.61D-06 ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-07 BMatP= 5.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-01 0.640D+00 0.407D+00 Coeff: -0.472D-01 0.640D+00 0.407D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=1.13D-04 DE= 1.52D-07 OVMax= 1.77D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.70D-07 CP: 1.00D+00 1.07D+00 4.79D-01 E= -2772.00539570658 Delta-E= -0.000000745225 Rises=F Damp=F DIIS: error= 4.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00539570658 IErMin= 4 ErrMin= 4.56D-06 ErrMax= 4.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-08 BMatP= 5.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-01 0.252D+00 0.218D+00 0.551D+00 Coeff: -0.206D-01 0.252D+00 0.218D+00 0.551D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.88D-07 MaxDP=4.39D-05 DE=-7.45D-07 OVMax= 6.76D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.95D-07 CP: 1.00D+00 1.08D+00 4.97D-01 6.35D-01 E= -2772.00539573467 Delta-E= -0.000000028094 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00539573467 IErMin= 5 ErrMin= 2.53D-06 ErrMax= 2.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 4.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-02 0.721D-01 0.820D-01 0.363D+00 0.489D+00 Coeff: -0.637D-02 0.721D-01 0.820D-01 0.363D+00 0.489D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=1.40D-05 DE=-2.81D-08 OVMax= 2.28D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.49D-08 CP: 1.00D+00 1.08D+00 5.02D-01 7.40D-01 6.15D-01 E= -2772.00539574362 Delta-E= -0.000000008948 Rises=F Damp=F DIIS: error= 3.47D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00539574362 IErMin= 6 ErrMin= 3.47D-07 ErrMax= 3.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-10 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02 0.123D-01 0.206D-01 0.129D+00 0.243D+00 0.596D+00 Coeff: -0.128D-02 0.123D-01 0.206D-01 0.129D+00 0.243D+00 0.596D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.08D-08 MaxDP=3.63D-06 DE=-8.95D-09 OVMax= 5.36D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.87D-08 CP: 1.00D+00 1.08D+00 5.06D-01 7.52D-01 6.49D-01 CP: 7.16D-01 E= -2772.00539574425 Delta-E= -0.000000000631 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00539574425 IErMin= 7 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-11 BMatP= 5.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-03-0.314D-02 0.804D-03 0.263D-01 0.775D-01 0.348D+00 Coeff-Com: 0.550D+00 Coeff: 0.116D-03-0.314D-02 0.804D-03 0.263D-01 0.775D-01 0.348D+00 Coeff: 0.550D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=1.75D-06 DE=-6.31D-10 OVMax= 2.62D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.08D+00 5.06D-01 7.54D-01 6.63D-01 CP: 7.72D-01 6.48D-01 E= -2772.00539574439 Delta-E= -0.000000000140 Rises=F Damp=F DIIS: error= 9.06D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00539574439 IErMin= 8 ErrMin= 9.06D-08 ErrMax= 9.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 9.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-03-0.347D-02-0.176D-02 0.284D-02 0.230D-01 0.157D+00 Coeff-Com: 0.349D+00 0.473D+00 Coeff: 0.216D-03-0.347D-02-0.176D-02 0.284D-02 0.230D-01 0.157D+00 Coeff: 0.349D+00 0.473D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.94D-09 MaxDP=7.20D-07 DE=-1.40D-10 OVMax= 1.14D-06 SCF Done: E(RB3LYP) = -2772.00539574 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0072 KE= 2.752188939755D+03 PE=-1.825283182474D+04 EE= 6.843396441240D+03 Leave Link 502 at Thu Oct 23 02:33:27 2014, MaxMem= 1048576000 cpu: 993.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:33:28 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 02:33:28 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 02:34:18 2014, MaxMem= 1048576000 cpu: 398.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.12397579D-01-3.30757538D-01 2.38495905D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052164 0.000036782 0.000091033 2 6 -0.000327922 -0.000027563 0.000160270 3 6 0.000162773 0.000034566 -0.000065910 4 6 -0.000025598 -0.000103238 0.000019659 5 6 -0.000019893 -0.000042691 -0.000026890 6 1 -0.000015749 -0.000001752 -0.000013491 7 1 0.000011827 -0.000002172 -0.000017227 8 1 0.000007764 0.000001207 0.000020033 9 1 0.000007010 -0.000007510 -0.000009845 10 8 0.000062608 -0.000105761 -0.000235473 11 8 0.000309797 0.000179001 0.000227081 12 8 -0.000003789 -0.000073716 0.000055558 13 1 0.000042377 -0.000008325 -0.000025119 14 8 -0.000054482 0.000070569 -0.000036764 15 1 0.000056983 -0.000021820 0.000037634 16 6 -0.000094093 0.000086783 -0.000017227 17 8 -0.000001714 -0.000194648 -0.000035012 18 8 0.000066546 -0.000008433 -0.000009040 19 6 0.000067527 0.000116277 -0.000000314 20 1 -0.000015971 -0.000000897 0.000004094 21 1 0.000002050 0.000002061 0.000020753 22 1 -0.000001362 -0.000000748 -0.000014328 23 6 -0.000130750 0.000061588 0.000014556 24 6 -0.000017333 0.000044203 -0.000156468 25 6 0.000048433 0.000022701 0.000024485 26 6 -0.000053759 -0.000015752 0.000023350 27 6 -0.000082211 0.000032878 -0.000053763 28 1 0.000009947 -0.000008676 0.000027761 29 1 -0.000003251 -0.000007259 -0.000009460 30 1 -0.000000491 -0.000001589 -0.000002650 31 1 -0.000055008 -0.000005280 -0.000005898 32 1 -0.000007667 -0.000006644 0.000010744 33 8 0.000020812 -0.000040333 0.000108706 34 8 0.000009699 -0.000052031 0.000090677 35 8 -0.000003746 -0.000007560 -0.000000094 36 1 0.000005227 0.000004924 0.000014493 37 8 0.000045392 0.000011338 -0.000012036 38 1 -0.000003282 -0.000008869 -0.000001350 39 6 0.000922212 0.000143739 -0.000315326 40 8 -0.000565508 -0.000216379 0.000079906 41 8 -0.000064417 -0.000055731 0.000182715 42 6 -0.000051169 0.000111411 -0.000075976 43 1 0.000011046 -0.000003001 0.000008018 44 1 0.000005959 -0.000012660 0.000005243 45 1 0.000001891 -0.000011812 0.000010492 46 6 0.000214385 -0.000009888 0.000038169 47 6 0.000355119 0.000015418 -0.000119283 48 6 -0.000084051 0.000001101 0.000020424 49 6 0.000033691 -0.000059690 0.000036461 50 6 -0.000068392 0.000025590 -0.000029940 51 1 -0.000002955 0.000003404 -0.000012328 52 1 -0.000001124 -0.000016919 -0.000010053 53 1 0.000026924 0.000016752 -0.000007545 54 1 -0.000004567 0.000001829 0.000010668 55 1 -0.000023139 0.000018409 0.000014770 56 8 -0.000295822 0.000133705 0.000057337 57 8 -0.000082925 -0.000091018 0.000121425 58 1 -0.000017359 0.000012102 -0.000115779 59 8 -0.000036625 0.000008680 -0.000048508 60 1 0.000065720 0.000044008 0.000041417 61 8 -0.000036767 0.000023477 -0.000045261 62 1 0.000005708 0.000007605 0.000015156 63 6 -0.000090823 -0.000044539 0.000012394 64 8 0.000086004 0.000001923 0.000031505 65 8 0.000051519 0.000016232 0.000003659 66 6 -0.000117032 -0.000002280 -0.000030841 67 1 0.000025640 -0.000010276 -0.000016957 68 1 0.000024497 -0.000005050 -0.000019236 69 1 0.000006059 0.000002989 -0.000008526 70 19 -0.000260236 -0.000000746 -0.000036726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922212 RMS 0.000109973 Leave Link 716 at Thu Oct 23 02:34:18 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000343279 RMS 0.000055009 Search for a local minimum. Step number 68 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .55009D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 DE= -5.73D-06 DEPred=-2.91D-06 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 4.7299D+00 7.1234D-02 Trust test= 1.97D+00 RLast= 2.37D-02 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 0 1 0 1 1 1 1 1 1 1 0 0 1 1 1 1 ITU= 0 1 1 1 0 0 -1 1 0 1 0 0 -1 0 1 1 1 1 1 0 ITU= -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00191 0.00226 0.00285 0.00320 0.00392 Eigenvalues --- 0.00446 0.00539 0.00603 0.00680 0.00806 Eigenvalues --- 0.00868 0.00928 0.00998 0.01266 0.01297 Eigenvalues --- 0.01429 0.01484 0.01558 0.01567 0.01585 Eigenvalues --- 0.01638 0.01723 0.01856 0.01992 0.02014 Eigenvalues --- 0.02395 0.02467 0.02532 0.02771 0.02851 Eigenvalues --- 0.03287 0.03384 0.03627 0.04082 0.04232 Eigenvalues --- 0.04327 0.04519 0.04573 0.04611 0.04755 Eigenvalues --- 0.04820 0.04903 0.05038 0.05074 0.05270 Eigenvalues --- 0.05304 0.05543 0.05721 0.05870 0.05963 Eigenvalues --- 0.06075 0.06133 0.06189 0.06421 0.06509 Eigenvalues --- 0.06510 0.06709 0.06804 0.06924 0.07152 Eigenvalues --- 0.07224 0.07264 0.07471 0.07583 0.07683 Eigenvalues --- 0.07708 0.08224 0.08721 0.08829 0.09130 Eigenvalues --- 0.09683 0.09807 0.10086 0.10255 0.10364 Eigenvalues --- 0.10385 0.10584 0.10721 0.10813 0.10934 Eigenvalues --- 0.11311 0.12278 0.12844 0.13234 0.14476 Eigenvalues --- 0.15078 0.15243 0.15439 0.15645 0.15810 Eigenvalues --- 0.15894 0.15956 0.15973 0.16002 0.16018 Eigenvalues --- 0.16032 0.16080 0.16158 0.16202 0.16392 Eigenvalues --- 0.16519 0.16760 0.17058 0.17256 0.17413 Eigenvalues --- 0.17808 0.18009 0.18067 0.18276 0.19956 Eigenvalues --- 0.20471 0.20679 0.21402 0.21948 0.22382 Eigenvalues --- 0.22585 0.23328 0.24011 0.24116 0.24276 Eigenvalues --- 0.24820 0.25043 0.25236 0.25462 0.25947 Eigenvalues --- 0.26105 0.26401 0.26586 0.27020 0.27398 Eigenvalues --- 0.27499 0.28001 0.28031 0.29240 0.29653 Eigenvalues --- 0.30279 0.30709 0.30909 0.31362 0.31480 Eigenvalues --- 0.31539 0.31552 0.31631 0.31769 0.31786 Eigenvalues --- 0.31907 0.31959 0.32151 0.32189 0.32290 Eigenvalues --- 0.32810 0.33371 0.33963 0.33998 0.34023 Eigenvalues --- 0.34116 0.34215 0.34226 0.34283 0.34331 Eigenvalues --- 0.34398 0.34405 0.35075 0.36227 0.37706 Eigenvalues --- 0.39067 0.40057 0.40536 0.41076 0.41645 Eigenvalues --- 0.42157 0.42563 0.42889 0.43541 0.44011 Eigenvalues --- 0.44351 0.44629 0.44656 0.45310 0.45390 Eigenvalues --- 0.45778 0.46797 0.47548 0.48018 0.48723 Eigenvalues --- 0.51897 0.52750 0.53187 0.55557 0.56393 Eigenvalues --- 0.56867 0.57416 0.57684 0.58032 0.58162 Eigenvalues --- 0.59609 0.60630 0.74084 0.92228 0.95312 Eigenvalues --- 0.98633 1.00394 1.70185 2.37030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-2.27457681D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.68D-05 SmlDif= 1.00D-05 RMS Error= 0.1773768091D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 2.47323 -1.17127 -0.52771 0.26704 -0.04129 Iteration 1 RMS(Cart)= 0.00562882 RMS(Int)= 0.00000993 Iteration 2 RMS(Cart)= 0.00005131 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 ITry= 1 IFail=0 DXMaxC= 3.13D-02 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53445 0.00000 0.00002 0.00002 0.00004 2.53449 R2 2.57872 0.00001 -0.00011 -0.00003 -0.00014 2.57859 R3 2.84697 -0.00003 0.00011 -0.00005 0.00007 2.84704 R4 2.90010 -0.00013 0.00003 -0.00001 0.00002 2.90012 R5 2.06169 0.00000 0.00023 -0.00002 0.00020 2.06190 R6 2.70923 -0.00027 0.00020 -0.00037 -0.00016 2.70907 R7 2.66643 0.00010 -0.00076 0.00031 -0.00045 2.66598 R8 2.89806 0.00004 -0.00006 0.00022 0.00015 2.89821 R9 2.07572 0.00001 -0.00014 0.00000 -0.00013 2.07559 R10 2.68284 -0.00006 0.00078 -0.00018 0.00060 2.68344 R11 2.85269 0.00004 0.00022 -0.00002 0.00020 2.85289 R12 2.07502 0.00000 0.00002 0.00000 0.00001 2.07504 R13 2.70020 -0.00005 0.00008 -0.00012 -0.00004 2.70016 R14 2.04911 0.00001 -0.00003 0.00002 -0.00001 2.04910 R15 2.69385 -0.00001 -0.00008 0.00007 -0.00001 2.69384 R16 1.84062 0.00005 -0.00010 0.00012 0.00002 1.84064 R17 1.83317 -0.00003 0.00000 -0.00004 -0.00003 1.83314 R18 2.51734 -0.00006 0.00029 -0.00018 0.00011 2.51744 R19 2.30260 0.00006 -0.00020 0.00005 -0.00015 2.30245 R20 2.72537 -0.00011 -0.00014 -0.00014 -0.00028 2.72509 R21 2.06068 0.00000 -0.00004 0.00002 -0.00003 2.06066 R22 2.06552 0.00000 0.00003 -0.00002 0.00001 2.06552 R23 2.06279 0.00001 0.00007 0.00002 0.00009 2.06288 R24 2.91723 -0.00002 0.00016 -0.00004 0.00011 2.91734 R25 2.06586 -0.00001 0.00008 0.00001 0.00008 2.06594 R26 2.69864 0.00009 -0.00012 -0.00003 -0.00015 2.69849 R27 2.88537 0.00004 -0.00029 -0.00031 -0.00060 2.88477 R28 2.90220 -0.00002 0.00016 -0.00004 0.00013 2.90233 R29 2.07248 0.00001 -0.00004 -0.00004 -0.00008 2.07240 R30 2.69136 -0.00003 -0.00003 0.00001 -0.00002 2.69134 R31 2.67738 0.00006 0.00005 0.00000 0.00005 2.67743 R32 2.93688 0.00000 0.00008 0.00004 0.00012 2.93700 R33 2.08127 0.00000 -0.00006 0.00000 -0.00006 2.08120 R34 2.66924 -0.00001 0.00029 -0.00004 0.00024 2.66948 R35 2.92439 -0.00001 -0.00027 0.00002 -0.00025 2.92414 R36 2.07653 0.00000 0.00003 -0.00001 0.00002 2.07655 R37 2.67597 -0.00004 0.00005 -0.00008 -0.00003 2.67593 R38 2.07256 0.00004 0.00005 0.00002 0.00007 2.07262 R39 2.70045 0.00006 -0.00050 0.00001 -0.00048 2.69997 R40 1.85948 0.00001 -0.00001 0.00002 0.00001 1.85949 R41 1.83306 0.00001 -0.00002 0.00001 -0.00001 1.83305 R42 2.50833 -0.00003 -0.00025 -0.00002 -0.00027 2.50806 R43 2.30954 0.00005 0.00016 0.00008 0.00024 2.30978 R44 7.05388 -0.00001 0.00454 0.00143 0.00597 7.05985 R45 2.73911 0.00010 0.00008 0.00010 0.00018 2.73929 R46 2.06432 -0.00001 -0.00002 -0.00001 -0.00003 2.06429 R47 2.06268 0.00000 0.00001 -0.00002 -0.00001 2.06267 R48 2.05686 -0.00001 -0.00001 -0.00001 -0.00002 2.05684 R49 2.90384 0.00005 0.00010 -0.00007 0.00003 2.90386 R50 2.07667 0.00001 -0.00001 0.00001 0.00000 2.07667 R51 2.70325 -0.00012 0.00022 -0.00006 0.00016 2.70341 R52 2.89647 -0.00003 -0.00007 0.00010 0.00003 2.89650 R53 2.92501 -0.00002 -0.00033 0.00009 -0.00024 2.92477 R54 2.06768 -0.00001 0.00013 -0.00005 0.00008 2.06775 R55 2.69623 0.00020 -0.00033 0.00024 -0.00009 2.69614 R56 2.66113 -0.00013 0.00004 -0.00012 -0.00008 2.66105 R57 2.89804 0.00000 0.00018 0.00003 0.00021 2.89825 R58 2.07556 0.00002 -0.00002 0.00002 -0.00001 2.07555 R59 2.68101 0.00004 0.00010 0.00008 0.00019 2.68120 R60 2.97113 0.00003 0.00009 0.00018 0.00027 2.97140 R61 2.06496 0.00000 0.00001 -0.00001 0.00000 2.06496 R62 2.70301 -0.00003 -0.00038 0.00006 -0.00032 2.70269 R63 2.05377 -0.00001 0.00011 -0.00004 0.00007 2.05384 R64 1.83287 -0.00011 0.00016 -0.00015 0.00000 1.83287 R65 1.83843 0.00009 -0.00006 0.00010 0.00004 1.83847 R66 1.84053 0.00001 -0.00013 0.00002 -0.00011 1.84041 R67 2.51258 -0.00004 0.00017 -0.00002 0.00014 2.51273 R68 2.30623 -0.00005 0.00002 -0.00005 -0.00003 2.30620 R69 2.73013 -0.00008 -0.00027 -0.00010 -0.00037 2.72977 R70 2.06003 0.00001 0.00002 -0.00001 0.00002 2.06004 R71 2.06215 0.00003 0.00001 0.00005 0.00007 2.06222 R72 2.06068 0.00000 0.00002 -0.00001 0.00001 2.06069 A1 2.17420 -0.00003 -0.00010 0.00002 -0.00008 2.17412 A2 2.17974 0.00015 0.00016 0.00006 0.00023 2.17997 A3 1.90711 -0.00013 -0.00012 -0.00021 -0.00033 1.90678 A4 1.96003 0.00003 -0.00041 0.00023 -0.00018 1.95985 A5 1.93206 0.00008 -0.00068 -0.00009 -0.00078 1.93128 A6 1.93954 -0.00016 0.00127 0.00008 0.00135 1.94090 A7 1.90920 -0.00001 0.00014 0.00005 0.00019 1.90939 A8 1.95543 0.00009 0.00022 -0.00013 0.00009 1.95552 A9 1.75753 -0.00004 -0.00058 -0.00018 -0.00076 1.75677 A10 1.90232 -0.00004 -0.00036 -0.00009 -0.00045 1.90188 A11 1.89813 0.00003 0.00055 0.00022 0.00077 1.89890 A12 1.93630 -0.00006 -0.00050 -0.00017 -0.00067 1.93563 A13 1.89012 0.00000 0.00057 -0.00009 0.00049 1.89061 A14 1.88218 0.00006 0.00006 0.00000 0.00006 1.88223 A15 1.95364 0.00000 -0.00031 0.00012 -0.00019 1.95345 A16 1.89523 -0.00003 -0.00027 0.00002 -0.00026 1.89498 A17 1.88595 0.00000 0.00002 0.00010 0.00011 1.88606 A18 1.83914 0.00002 0.00026 -0.00011 0.00015 1.83929 A19 1.90889 0.00000 -0.00026 0.00003 -0.00023 1.90866 A20 1.98933 0.00001 0.00024 0.00015 0.00039 1.98972 A21 1.94104 0.00000 0.00002 -0.00018 -0.00016 1.94088 A22 2.08992 -0.00002 -0.00005 -0.00018 -0.00023 2.08969 A23 2.09184 -0.00001 0.00022 -0.00011 0.00011 2.09195 A24 2.09353 0.00003 -0.00022 0.00017 -0.00006 2.09347 A25 2.08456 0.00001 -0.00004 0.00012 0.00008 2.08464 A26 2.14230 -0.00034 -0.00127 -0.00118 -0.00246 2.13984 A27 1.89833 -0.00001 0.00013 -0.00029 -0.00016 1.89817 A28 1.89545 0.00001 0.00014 -0.00021 -0.00007 1.89539 A29 2.11417 0.00007 -0.00021 0.00017 -0.00004 2.11413 A30 2.07379 -0.00005 0.00028 -0.00023 0.00005 2.07384 A31 2.09333 -0.00002 -0.00007 0.00011 0.00004 2.09337 A32 2.15091 0.00015 -0.00018 0.00009 -0.00009 2.15081 A33 1.84230 0.00002 -0.00042 0.00025 -0.00017 1.84213 A34 1.91380 -0.00001 0.00074 -0.00020 0.00054 1.91434 A35 1.94778 -0.00001 0.00002 -0.00014 -0.00013 1.94766 A36 1.91080 -0.00002 -0.00006 -0.00002 -0.00007 1.91072 A37 1.92415 0.00001 -0.00015 0.00008 -0.00007 1.92408 A38 1.92329 0.00000 -0.00014 0.00004 -0.00010 1.92319 A39 1.91775 0.00006 -0.00015 0.00000 -0.00015 1.91760 A40 1.89365 -0.00002 -0.00034 -0.00016 -0.00050 1.89315 A41 1.94094 -0.00010 -0.00054 -0.00012 -0.00065 1.94029 A42 1.93703 -0.00006 0.00003 0.00005 0.00008 1.93711 A43 1.91483 -0.00004 0.00034 0.00018 0.00052 1.91535 A44 1.85904 0.00016 0.00066 0.00005 0.00070 1.85974 A45 1.89601 0.00000 0.00016 -0.00011 0.00005 1.89606 A46 1.95802 0.00004 0.00027 0.00000 0.00026 1.95828 A47 1.94092 -0.00016 -0.00005 -0.00007 -0.00012 1.94080 A48 1.90057 -0.00003 -0.00009 0.00000 -0.00009 1.90047 A49 1.84002 0.00005 -0.00031 -0.00006 -0.00036 1.83966 A50 1.92390 0.00010 -0.00001 0.00023 0.00022 1.92413 A51 1.92744 0.00001 0.00040 -0.00010 0.00030 1.92774 A52 1.87125 0.00001 -0.00004 0.00003 -0.00001 1.87124 A53 1.94937 -0.00001 -0.00021 -0.00008 -0.00029 1.94908 A54 1.88654 -0.00001 0.00005 0.00001 0.00006 1.88660 A55 1.87742 0.00001 0.00002 0.00001 0.00002 1.87745 A56 1.95135 -0.00001 -0.00020 0.00013 -0.00007 1.95127 A57 1.94799 -0.00001 -0.00032 -0.00010 -0.00042 1.94756 A58 1.84667 0.00000 0.00013 -0.00014 -0.00001 1.84666 A59 1.97386 -0.00001 0.00025 0.00008 0.00033 1.97419 A60 1.87502 0.00000 0.00016 0.00013 0.00030 1.87531 A61 1.86807 0.00002 -0.00027 0.00011 -0.00016 1.86791 A62 1.95106 0.00000 0.00005 -0.00009 -0.00004 1.95102 A63 1.80014 0.00000 0.00083 0.00011 0.00094 1.80108 A64 1.97652 -0.00003 -0.00123 -0.00026 -0.00148 1.97503 A65 1.93929 0.00002 0.00025 -0.00008 0.00016 1.93946 A66 1.87139 0.00004 -0.00042 -0.00011 -0.00052 1.87087 A67 1.94714 -0.00001 0.00046 0.00019 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D157 0.94701 -0.00001 0.00008 -0.00083 -0.00075 0.94626 D158 3.05156 0.00000 -0.00004 -0.00091 -0.00096 3.05061 D159 -1.21640 0.00000 -0.00033 -0.00109 -0.00142 -1.21782 D160 3.01782 0.00000 0.00054 -0.00088 -0.00034 3.01747 D161 -1.16081 0.00000 0.00042 -0.00097 -0.00055 -1.16137 D162 0.85441 0.00000 0.00014 -0.00115 -0.00101 0.85340 D163 -1.17779 0.00001 0.00026 -0.00090 -0.00064 -1.17843 D164 0.92676 0.00001 0.00014 -0.00099 -0.00085 0.92592 D165 2.94199 0.00001 -0.00014 -0.00117 -0.00131 2.94068 D166 0.81983 -0.00002 0.00093 -0.00095 -0.00001 0.81981 D167 2.93269 0.00000 0.00075 -0.00051 0.00024 2.93293 D168 -1.28956 0.00000 0.00064 -0.00065 -0.00001 -1.28957 D169 -2.32653 -0.00001 -0.00070 0.00171 0.00101 -2.32552 D170 -0.28728 0.00001 -0.00023 0.00153 0.00130 -0.28599 D171 1.83298 0.00001 -0.00073 0.00148 0.00075 1.83373 D172 1.87059 0.00000 -0.00029 0.00189 0.00160 1.87219 D173 -2.37335 0.00002 0.00017 0.00171 0.00188 -2.37147 D174 -0.25309 0.00002 -0.00032 0.00167 0.00134 -0.25175 D175 -0.17763 0.00001 -0.00011 0.00206 0.00195 -0.17567 D176 1.86162 0.00004 0.00036 0.00188 0.00224 1.86385 D177 -2.30131 0.00003 -0.00014 0.00183 0.00170 -2.29961 D178 1.64595 0.00001 -0.00310 -0.00053 -0.00363 1.64233 D179 -0.52280 -0.00002 -0.00336 -0.00089 -0.00425 -0.52705 D180 -2.60562 -0.00001 -0.00342 -0.00077 -0.00419 -2.60981 D181 0.12994 0.00000 -0.00639 0.00056 -0.00584 0.12411 D182 -2.94448 0.00002 -0.00517 0.00039 -0.00478 -2.94926 D183 -1.47089 0.00002 0.00596 -0.00064 0.00532 -1.46557 D184 0.66791 -0.00001 0.00637 -0.00096 0.00541 0.67332 D185 2.74288 0.00000 0.00615 -0.00082 0.00533 2.74821 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.031258 0.001800 NO RMS Displacement 0.005624 0.001200 NO Predicted change in Energy=-6.045088D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:34:18 2014, MaxMem= 1048576000 cpu: 2.0 (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 -4.009383 0.292963 1.697324 2 6 0 -3.104620 -0.924434 -0.184020 3 6 0 -4.084729 -0.080742 -1.010341 4 6 0 -5.436739 -0.036715 -0.287664 5 6 0 -5.211837 0.448713 1.124046 6 1 0 -4.230540 -0.562458 -1.986595 7 1 0 -6.083496 0.674450 -0.818409 8 1 0 -5.976874 1.032122 1.624182 9 1 0 -3.408785 -1.970490 -0.122640 10 8 0 -2.968143 -0.389793 1.139111 11 8 0 -1.783851 -0.784112 -0.659592 12 8 0 -3.618088 1.253925 -1.142082 13 1 0 -2.887547 1.268165 -1.786155 14 8 0 -5.953859 -1.366193 -0.369696 15 1 0 -6.798669 -1.399436 0.105913 16 6 0 -3.509353 1.081672 2.879575 17 8 0 -4.240961 1.202096 3.986343 18 8 0 -2.447043 1.670904 2.785709 19 6 0 -5.348466 0.333437 4.300022 20 1 0 -5.317455 0.199349 5.381755 21 1 0 -6.287266 0.817935 4.019619 22 1 0 -5.257405 -0.631159 3.797119 23 6 0 -0.068039 -0.821649 -2.232677 24 6 0 1.002539 -1.203076 -0.088629 25 6 0 0.841398 -2.672397 -0.505703 26 6 0 -0.598501 -2.933545 -1.029163 27 6 0 -1.223257 -1.655709 -1.638447 28 1 0 0.537492 -1.445069 -2.895906 29 1 0 0.993991 -3.285819 0.396155 30 1 0 -0.493650 -3.667831 -1.839921 31 1 0 -1.964286 -1.920886 -2.402315 32 1 0 0.315536 -0.996893 0.740943 33 8 0 0.717314 -0.305928 -1.157325 34 8 0 2.299176 -0.955859 0.426190 35 8 0 1.740365 -3.023513 -1.537255 36 1 0 2.655841 -2.980912 -1.178997 37 8 0 -1.482912 -3.387042 -0.020532 38 1 0 -1.248037 -4.300090 0.207716 39 6 0 -0.598531 0.385562 -3.001824 40 8 0 -0.554963 0.167870 -4.310331 41 8 0 -1.038962 1.401972 -2.485197 42 6 0 -1.076947 1.213709 -5.167653 43 1 0 -2.140941 1.364048 -4.971180 44 1 0 -0.533765 2.143878 -4.991149 45 1 0 -0.917982 0.854815 -6.182845 46 6 0 3.878603 0.807313 0.727560 47 6 0 5.978081 -0.291552 0.894220 48 6 0 5.766950 -0.560983 -0.615176 49 6 0 4.357030 -1.103795 -0.879145 50 6 0 3.247920 -0.159917 -0.286355 51 1 0 4.442202 1.567452 0.168829 52 1 0 6.499522 -1.314821 -0.933616 53 1 0 4.228396 -1.187489 -1.961043 54 1 0 2.759188 0.400425 -1.079066 55 1 0 6.315415 -1.197662 1.406527 56 8 0 4.767565 0.059722 1.562676 57 8 0 6.941310 0.732118 0.979205 58 1 0 7.315829 0.744267 1.873810 59 8 0 5.889792 0.624607 -1.384830 60 1 0 6.696489 1.075122 -1.080259 61 8 0 4.242545 -2.430288 -0.356863 62 1 0 3.871128 -2.344133 0.539305 63 6 0 2.818927 1.559898 1.540001 64 8 0 3.113855 2.126832 2.706040 65 8 0 1.694981 1.712845 1.089779 66 6 0 4.441194 2.236091 3.265414 67 1 0 4.701926 1.317387 3.791132 68 1 0 5.183631 2.452150 2.495354 69 1 0 4.374655 3.069542 3.965453 70 19 0 -0.885822 1.675562 0.492512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1323085 0.0566885 0.0482920 Leave Link 202 at Thu Oct 23 02:34:18 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 5885.3863052348 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 23 02:34:18 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= 9.83D-04 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= 649 649 650 650 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:34:20 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:34:20 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_input0081-185347/Gau-62841.chk" B after Tr= 0.000291 -0.000658 0.001494 Rot= 1.000000 -0.000080 -0.000041 -0.000020 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= -2771.83136058569 Leave Link 401 at Thu Oct 23 02:34:32 2014, MaxMem= 1048576000 cpu: 92.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00526160770 DIIS: error= 1.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00526160770 IErMin= 1 ErrMin= 1.58D-04 ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-05 BMatP= 7.56D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=1.07D-03 OVMax= 1.58D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 E= -2772.00540041679 Delta-E= -0.000138809088 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00540041679 IErMin= 2 ErrMin= 2.40D-05 ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-06 BMatP= 7.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-01 0.104D+01 Coeff: -0.377D-01 0.104D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.22D-06 MaxDP=4.89D-04 DE=-1.39D-04 OVMax= 9.09D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.16D-06 CP: 1.00D+00 1.04D+00 E= -2772.00539890344 Delta-E= 0.000001513346 Rises=F Damp=F DIIS: error= 3.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00540041679 IErMin= 2 ErrMin= 2.40D-05 ErrMax= 3.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-06 BMatP= 2.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-01 0.653D+00 0.395D+00 Coeff: -0.482D-01 0.653D+00 0.395D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.69D-06 MaxDP=2.76D-04 DE= 1.51D-06 OVMax= 7.37D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.46D-06 CP: 1.00D+00 1.07D+00 4.63D-01 E= -2772.00540304296 Delta-E= -0.000004139518 Rises=F Damp=F DIIS: error= 7.97D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00540304296 IErMin= 4 ErrMin= 7.97D-06 ErrMax= 7.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 2.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-01 0.266D+00 0.207D+00 0.549D+00 Coeff: -0.219D-01 0.266D+00 0.207D+00 0.549D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=8.63D-07 MaxDP=9.44D-05 DE=-4.14D-06 OVMax= 2.30D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.33D-07 CP: 1.00D+00 1.07D+00 4.86D-01 6.14D-01 E= -2772.00540316930 Delta-E= -0.000000126340 Rises=F Damp=F DIIS: error= 4.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00540316930 IErMin= 5 ErrMin= 4.99D-06 ErrMax= 4.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-08 BMatP= 1.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-02 0.751D-01 0.735D-01 0.366D+00 0.492D+00 Coeff: -0.675D-02 0.751D-01 0.735D-01 0.366D+00 0.492D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=2.75D-05 DE=-1.26D-07 OVMax= 6.97D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 1.07D+00 4.85D-01 7.30D-01 6.17D-01 E= -2772.00540321284 Delta-E= -0.000000043547 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00540321284 IErMin= 6 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 5.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02 0.121D-01 0.172D-01 0.133D+00 0.251D+00 0.588D+00 Coeff: -0.130D-02 0.121D-01 0.172D-01 0.133D+00 0.251D+00 0.588D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.46D-08 MaxDP=9.11D-06 DE=-4.35D-08 OVMax= 1.48D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.74D-08 CP: 1.00D+00 1.07D+00 4.87D-01 7.44D-01 6.50D-01 CP: 7.05D-01 E= -2772.00540321461 Delta-E= -0.000000001772 Rises=F Damp=F DIIS: error= 4.61D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00540321461 IErMin= 7 ErrMin= 4.61D-07 ErrMax= 4.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-10 BMatP= 2.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-03-0.324D-02 0.531D-03 0.320D-01 0.881D-01 0.367D+00 Coeff-Com: 0.515D+00 Coeff: 0.108D-03-0.324D-02 0.531D-03 0.320D-01 0.881D-01 0.367D+00 Coeff: 0.515D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.99D-08 MaxDP=4.11D-06 DE=-1.77D-09 OVMax= 8.33D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.51D-08 CP: 1.00D+00 1.07D+00 4.88D-01 7.44D-01 6.68D-01 CP: 7.51D-01 6.07D-01 E= -2772.00540321516 Delta-E= -0.000000000540 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00540321516 IErMin= 8 ErrMin= 1.90D-07 ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-11 BMatP= 5.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-03-0.393D-02-0.210D-02 0.245D-02 0.210D-01 0.150D+00 Coeff-Com: 0.315D+00 0.517D+00 Coeff: 0.251D-03-0.393D-02-0.210D-02 0.245D-02 0.210D-01 0.150D+00 Coeff: 0.315D+00 0.517D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=1.04D-06 DE=-5.40D-10 OVMax= 2.43D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.78D-09 CP: 1.00D+00 1.07D+00 4.88D-01 7.45D-01 6.69D-01 CP: 7.75D-01 6.68D-01 6.95D-01 E= -2772.00540321505 Delta-E= 0.000000000104 Rises=F Damp=F DIIS: error= 3.88D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2772.00540321516 IErMin= 9 ErrMin= 3.88D-08 ErrMax= 3.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-12 BMatP= 7.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-03-0.147D-02-0.112D-02-0.344D-02-0.281D-02 0.226D-01 Coeff-Com: 0.853D-01 0.264D+00 0.637D+00 Coeff: 0.106D-03-0.147D-02-0.112D-02-0.344D-02-0.281D-02 0.226D-01 Coeff: 0.853D-01 0.264D+00 0.637D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.60D-09 MaxDP=2.42D-07 DE= 1.04D-10 OVMax= 5.12D-07 SCF Done: E(RB3LYP) = -2772.00540322 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0072 KE= 2.752190645393D+03 PE=-1.825313308419D+04 EE= 6.843550730350D+03 Leave Link 502 at Thu Oct 23 02:36:52 2014, MaxMem= 1048576000 cpu: 1116.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:36:52 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 02:36:52 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 Thu Oct 23 02:37:43 2014, MaxMem= 1048576000 cpu: 400.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.24636005D-01-3.23854658D-01 2.31256999D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018752 0.000076862 0.000070091 2 6 -0.000353418 0.000010336 0.000329640 3 6 0.000200914 0.000177817 -0.000026542 4 6 -0.000049522 -0.000114404 0.000040184 5 6 -0.000005667 -0.000034869 -0.000072402 6 1 -0.000036559 -0.000026478 0.000004222 7 1 0.000024631 0.000007800 -0.000019263 8 1 0.000007070 -0.000004004 0.000014123 9 1 0.000035977 -0.000005869 -0.000017462 10 8 -0.000005740 -0.000143274 -0.000173119 11 8 0.000220233 0.000105137 -0.000031399 12 8 -0.000111493 -0.000172411 -0.000017472 13 1 0.000064270 0.000021585 0.000018302 14 8 -0.000024661 0.000071956 -0.000036687 15 1 0.000037040 -0.000027442 0.000040596 16 6 -0.000206084 -0.000012403 0.000094585 17 8 0.000047410 -0.000109835 -0.000074883 18 8 0.000106742 0.000039545 -0.000020476 19 6 0.000035453 0.000041255 0.000001468 20 1 -0.000008630 -0.000003288 0.000001457 21 1 0.000004167 0.000013945 0.000029059 22 1 -0.000010618 0.000007494 -0.000004994 23 6 -0.000112459 -0.000037194 -0.000009045 24 6 -0.000018282 0.000032554 -0.000021547 25 6 0.000076609 0.000019796 -0.000038530 26 6 -0.000081676 -0.000022105 0.000009819 27 6 0.000016847 -0.000075595 -0.000035401 28 1 0.000004058 0.000014150 0.000007989 29 1 -0.000007566 -0.000005213 -0.000003759 30 1 -0.000006726 0.000007165 -0.000007153 31 1 -0.000011282 0.000008063 0.000002142 32 1 -0.000012236 -0.000012986 0.000001989 33 8 0.000050031 -0.000056049 0.000018868 34 8 -0.000014209 -0.000094362 0.000044244 35 8 -0.000012500 -0.000011760 0.000061139 36 1 0.000003951 0.000005914 -0.000015364 37 8 0.000022733 0.000031611 -0.000006841 38 1 -0.000000064 -0.000004328 0.000000476 39 6 0.000881272 0.000317161 -0.000012805 40 8 -0.000549277 -0.000224098 0.000059466 41 8 -0.000041247 -0.000035128 -0.000048863 42 6 -0.000013167 0.000075285 -0.000046849 43 1 0.000002625 -0.000004410 0.000003705 44 1 0.000002343 -0.000009164 0.000003516 45 1 -0.000000641 -0.000001374 0.000004194 46 6 0.000203858 -0.000041550 0.000072713 47 6 0.000310179 -0.000009859 -0.000092576 48 6 -0.000093988 0.000013238 -0.000048795 49 6 0.000027875 0.000003545 0.000000064 50 6 0.000023952 0.000117160 -0.000078317 51 1 -0.000004413 0.000003974 -0.000010244 52 1 -0.000003010 -0.000023262 -0.000004111 53 1 0.000004088 0.000027880 -0.000001158 54 1 -0.000013451 -0.000013732 0.000018389 55 1 -0.000022301 0.000030422 0.000005267 56 8 -0.000308766 0.000127423 0.000057010 57 8 -0.000034864 -0.000084218 0.000133268 58 1 -0.000019188 0.000024996 -0.000118956 59 8 -0.000019854 -0.000018419 -0.000032538 60 1 0.000050800 0.000033306 0.000037005 61 8 0.000020852 -0.000029251 -0.000020420 62 1 -0.000038855 0.000026030 0.000030059 63 6 -0.000104531 -0.000006287 0.000003795 64 8 0.000007998 -0.000061179 0.000040735 65 8 0.000050492 0.000033182 0.000001014 66 6 -0.000028231 0.000030668 -0.000006237 67 1 0.000021954 -0.000003795 -0.000019862 68 1 0.000019439 -0.000012099 -0.000016613 69 1 0.000000299 0.000006961 -0.000018739 70 19 -0.000182237 -0.000012522 -0.000051172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000881272 RMS 0.000105349 Leave Link 716 at Thu Oct 23 02:37:43 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000359578 RMS 0.000054443 Search for a local minimum. Step number 69 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54443D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 DE= -7.47D-06 DEPred=-6.05D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.76D-02 DXNew= 4.7299D+00 1.4291D-01 Trust test= 1.24D+00 RLast= 4.76D-02 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 0 1 0 1 1 1 1 1 1 1 0 0 1 1 1 ITU= 1 0 1 1 1 0 0 -1 1 0 1 0 0 -1 0 1 1 1 1 1 ITU= 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00191 0.00226 0.00285 0.00328 0.00393 Eigenvalues --- 0.00417 0.00544 0.00599 0.00681 0.00800 Eigenvalues --- 0.00860 0.00924 0.00997 0.01272 0.01293 Eigenvalues --- 0.01423 0.01474 0.01555 0.01563 0.01585 Eigenvalues --- 0.01643 0.01718 0.01852 0.01972 0.02019 Eigenvalues --- 0.02393 0.02444 0.02521 0.02713 0.02823 Eigenvalues --- 0.03236 0.03378 0.03625 0.04086 0.04210 Eigenvalues --- 0.04318 0.04519 0.04573 0.04585 0.04757 Eigenvalues --- 0.04817 0.04905 0.05036 0.05071 0.05245 Eigenvalues --- 0.05252 0.05547 0.05717 0.05872 0.05959 Eigenvalues --- 0.05988 0.06135 0.06158 0.06417 0.06485 Eigenvalues --- 0.06511 0.06696 0.06780 0.06925 0.07154 Eigenvalues --- 0.07226 0.07268 0.07478 0.07578 0.07687 Eigenvalues --- 0.07709 0.08227 0.08623 0.08837 0.09136 Eigenvalues --- 0.09717 0.09809 0.10095 0.10248 0.10365 Eigenvalues --- 0.10413 0.10585 0.10720 0.10814 0.10924 Eigenvalues --- 0.11320 0.12272 0.12711 0.13230 0.14475 Eigenvalues --- 0.15100 0.15186 0.15432 0.15630 0.15813 Eigenvalues --- 0.15849 0.15956 0.15973 0.15999 0.16018 Eigenvalues --- 0.16038 0.16079 0.16152 0.16203 0.16387 Eigenvalues --- 0.16520 0.16702 0.17076 0.17163 0.17443 Eigenvalues --- 0.17757 0.18025 0.18076 0.18268 0.19957 Eigenvalues --- 0.20431 0.20648 0.21462 0.21990 0.22390 Eigenvalues --- 0.22535 0.23243 0.23985 0.24103 0.24232 Eigenvalues --- 0.24836 0.25043 0.25325 0.25467 0.25965 Eigenvalues --- 0.26102 0.26381 0.26583 0.27033 0.27413 Eigenvalues --- 0.27526 0.27978 0.28179 0.29221 0.29727 Eigenvalues --- 0.30284 0.30712 0.30901 0.31387 0.31481 Eigenvalues --- 0.31549 0.31574 0.31628 0.31774 0.31787 Eigenvalues --- 0.31910 0.31970 0.32152 0.32196 0.32239 Eigenvalues --- 0.32871 0.33431 0.33946 0.33998 0.34020 Eigenvalues --- 0.34120 0.34211 0.34224 0.34279 0.34339 Eigenvalues --- 0.34398 0.34404 0.35042 0.36308 0.37300 Eigenvalues --- 0.38934 0.39265 0.40496 0.41035 0.41397 Eigenvalues --- 0.42170 0.42567 0.42908 0.43446 0.44078 Eigenvalues --- 0.44345 0.44550 0.44666 0.45108 0.45405 Eigenvalues --- 0.45810 0.46327 0.47511 0.47882 0.48286 Eigenvalues --- 0.51893 0.52414 0.53272 0.55481 0.56380 Eigenvalues --- 0.56886 0.57412 0.57686 0.58022 0.58161 Eigenvalues --- 0.59535 0.59984 0.72964 0.93107 0.95315 Eigenvalues --- 0.98568 1.02629 1.72901 2.35827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-1.65107913D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.20D-05 SmlDif= 1.00D-05 RMS Error= 0.1142414355D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.58533 -0.79247 -0.08738 0.17481 0.11971 Iteration 1 RMS(Cart)= 0.00437895 RMS(Int)= 0.00000438 Iteration 2 RMS(Cart)= 0.00001740 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 ITry= 1 IFail=0 DXMaxC= 2.75D-02 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53449 0.00000 0.00002 0.00001 0.00003 2.53452 R2 2.57859 0.00007 0.00007 0.00000 0.00007 2.57865 R3 2.84704 0.00000 -0.00003 0.00008 0.00005 2.84708 R4 2.90012 -0.00007 -0.00009 -0.00004 -0.00014 2.89998 R5 2.06190 -0.00001 0.00004 0.00003 0.00007 2.06197 R6 2.70907 -0.00017 -0.00049 -0.00013 -0.00062 2.70844 R7 2.66598 0.00032 0.00038 0.00024 0.00062 2.66660 R8 2.89821 0.00002 0.00011 0.00004 0.00015 2.89836 R9 2.07559 0.00001 0.00001 -0.00005 -0.00004 2.07555 R10 2.68344 -0.00015 -0.00005 0.00007 0.00002 2.68346 R11 2.85289 -0.00001 0.00011 0.00004 0.00016 2.85305 R12 2.07504 0.00000 0.00001 0.00002 0.00003 2.07507 R13 2.70016 -0.00005 -0.00012 -0.00002 -0.00014 2.70002 R14 2.04910 0.00000 0.00001 -0.00001 0.00000 2.04909 R15 2.69384 0.00009 0.00009 0.00010 0.00019 2.69403 R16 1.84064 0.00004 0.00007 -0.00001 0.00006 1.84070 R17 1.83314 -0.00001 -0.00003 0.00003 -0.00001 1.83314 R18 2.51744 -0.00008 -0.00009 -0.00003 -0.00012 2.51733 R19 2.30245 0.00011 0.00000 0.00004 0.00004 2.30249 R20 2.72509 -0.00005 -0.00034 -0.00004 -0.00038 2.72471 R21 2.06066 0.00000 0.00001 -0.00001 0.00000 2.06066 R22 2.06552 0.00000 0.00003 0.00002 0.00005 2.06557 R23 2.06288 -0.00001 0.00001 -0.00001 0.00001 2.06288 R24 2.91734 0.00013 0.00002 0.00007 0.00009 2.91744 R25 2.06594 -0.00001 0.00000 0.00000 0.00000 2.06594 R26 2.69849 0.00007 0.00008 -0.00006 0.00002 2.69852 R27 2.88477 0.00010 -0.00032 0.00000 -0.00032 2.88444 R28 2.90233 -0.00002 -0.00003 0.00008 0.00005 2.90238 R29 2.07240 0.00001 -0.00002 0.00003 0.00001 2.07241 R30 2.69134 -0.00001 -0.00012 -0.00006 -0.00018 2.69117 R31 2.67743 0.00004 0.00012 0.00001 0.00013 2.67757 R32 2.93700 0.00002 0.00010 0.00011 0.00021 2.93721 R33 2.08120 0.00000 -0.00003 0.00001 -0.00003 2.08118 R34 2.66948 -0.00004 0.00007 -0.00003 0.00004 2.66952 R35 2.92414 -0.00004 0.00004 -0.00014 -0.00010 2.92404 R36 2.07655 0.00000 0.00000 0.00001 0.00001 2.07656 R37 2.67593 -0.00003 -0.00005 -0.00002 -0.00007 2.67587 R38 2.07262 0.00000 0.00003 -0.00001 0.00001 2.07263 R39 2.69997 0.00012 -0.00013 0.00007 -0.00006 2.69991 R40 1.85949 0.00000 0.00002 -0.00002 0.00000 1.85950 R41 1.83305 0.00000 0.00001 -0.00002 -0.00001 1.83305 R42 2.50806 -0.00001 -0.00016 0.00000 -0.00016 2.50790 R43 2.30978 -0.00003 0.00013 -0.00002 0.00011 2.30989 R44 7.05985 -0.00004 -0.00029 0.00093 0.00064 7.06049 R45 2.73929 0.00007 0.00027 0.00001 0.00028 2.73957 R46 2.06429 0.00000 -0.00004 0.00001 -0.00003 2.06426 R47 2.06267 0.00000 -0.00001 -0.00001 -0.00002 2.06265 R48 2.05684 0.00000 -0.00002 0.00000 -0.00002 2.05682 R49 2.90386 0.00005 0.00007 0.00002 0.00009 2.90395 R50 2.07667 0.00000 0.00001 0.00002 0.00003 2.07669 R51 2.70341 -0.00012 -0.00021 -0.00015 -0.00036 2.70305 R52 2.89650 0.00000 0.00010 0.00010 0.00020 2.89670 R53 2.92477 0.00002 -0.00007 0.00005 -0.00003 2.92474 R54 2.06775 -0.00003 -0.00001 -0.00001 -0.00002 2.06773 R55 2.69614 0.00021 0.00044 0.00021 0.00065 2.69679 R56 2.66105 -0.00008 -0.00032 -0.00008 -0.00039 2.66065 R57 2.89825 -0.00003 0.00004 -0.00006 -0.00002 2.89823 R58 2.07555 0.00002 0.00002 0.00002 0.00004 2.07559 R59 2.68120 0.00001 0.00013 -0.00005 0.00008 2.68128 R60 2.97140 -0.00001 0.00018 0.00001 0.00019 2.97159 R61 2.06496 0.00000 0.00000 0.00001 0.00001 2.06497 R62 2.70269 0.00001 -0.00015 -0.00003 -0.00018 2.70250 R63 2.05384 -0.00002 0.00000 0.00001 0.00001 2.05385 R64 1.83287 -0.00012 -0.00013 0.00000 -0.00013 1.83274 R65 1.83847 0.00007 0.00011 -0.00003 0.00008 1.83855 R66 1.84041 0.00005 -0.00001 0.00004 0.00004 1.84045 R67 2.51273 -0.00003 0.00005 0.00009 0.00013 2.51286 R68 2.30620 -0.00004 -0.00003 -0.00003 -0.00006 2.30614 R69 2.72977 -0.00001 -0.00026 0.00001 -0.00025 2.72952 R70 2.06004 0.00000 0.00001 0.00000 0.00001 2.06005 R71 2.06222 0.00002 0.00008 0.00001 0.00009 2.06230 R72 2.06069 -0.00001 -0.00001 0.00000 -0.00001 2.06068 A1 2.17412 -0.00005 -0.00016 -0.00016 -0.00032 2.17380 A2 2.17997 0.00011 0.00040 0.00022 0.00063 2.18059 A3 1.90678 -0.00005 -0.00027 -0.00004 -0.00031 1.90648 A4 1.95985 0.00003 0.00001 0.00004 0.00005 1.95989 A5 1.93128 0.00004 -0.00019 0.00022 0.00003 1.93131 A6 1.94090 -0.00011 0.00046 -0.00029 0.00017 1.94106 A7 1.90939 -0.00003 0.00029 0.00000 0.00029 1.90968 A8 1.95552 0.00000 -0.00019 -0.00027 -0.00045 1.95506 A9 1.75677 0.00008 -0.00043 0.00034 -0.00009 1.75668 A10 1.90188 -0.00003 -0.00037 -0.00011 -0.00048 1.90140 A11 1.89890 0.00001 0.00040 -0.00012 0.00028 1.89918 A12 1.93563 0.00000 0.00000 -0.00002 -0.00002 1.93561 A13 1.89061 -0.00002 0.00004 0.00000 0.00005 1.89065 A14 1.88223 0.00002 -0.00019 0.00027 0.00008 1.88232 A15 1.95345 0.00001 0.00010 -0.00003 0.00007 1.95352 A16 1.89498 0.00000 -0.00008 -0.00017 -0.00026 1.89472 A17 1.88606 -0.00001 0.00000 -0.00007 -0.00006 1.88600 A18 1.83929 0.00000 0.00005 -0.00007 -0.00002 1.83927 A19 1.90866 0.00001 -0.00012 -0.00004 -0.00016 1.90850 A20 1.98972 -0.00001 0.00014 0.00009 0.00023 1.98995 A21 1.94088 0.00001 0.00001 0.00024 0.00025 1.94113 A22 2.08969 0.00000 -0.00007 -0.00004 -0.00011 2.08958 A23 2.09195 -0.00001 -0.00005 0.00005 0.00000 2.09195 A24 2.09347 0.00002 0.00006 0.00001 0.00006 2.09353 A25 2.08464 0.00003 0.00002 0.00020 0.00022 2.08486 A26 2.13984 -0.00036 -0.00162 -0.00014 -0.00176 2.13808 A27 1.89817 0.00006 0.00008 0.00029 0.00037 1.89855 A28 1.89539 0.00002 0.00001 0.00017 0.00018 1.89556 A29 2.11413 0.00012 0.00020 0.00028 0.00048 2.11461 A30 2.07384 -0.00008 -0.00001 -0.00018 -0.00019 2.07365 A31 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0.00007 -0.00009 1.83957 A50 1.92413 0.00007 0.00020 -0.00034 -0.00014 1.92399 A51 1.92774 0.00003 -0.00008 -0.00003 -0.00011 1.92764 A52 1.87124 0.00001 0.00007 -0.00008 -0.00001 1.87124 A53 1.94908 -0.00002 -0.00001 0.00018 0.00016 1.94924 A54 1.88660 -0.00001 -0.00004 -0.00007 -0.00010 1.88649 A55 1.87745 0.00000 0.00008 0.00003 0.00011 1.87756 A56 1.95127 0.00000 -0.00003 -0.00004 -0.00007 1.95121 A57 1.94756 0.00003 -0.00013 -0.00008 -0.00021 1.94735 A58 1.84666 -0.00003 0.00003 0.00016 0.00018 1.84685 A59 1.97419 0.00002 -0.00004 0.00003 -0.00001 1.97419 A60 1.87531 0.00000 0.00007 0.00003 0.00010 1.87541 A61 1.86791 -0.00004 0.00006 -0.00030 -0.00024 1.86768 A62 1.95102 0.00002 0.00001 0.00017 0.00018 1.95120 A63 1.80108 0.00018 0.00040 0.00026 0.00066 1.80174 A64 1.97503 -0.00010 -0.00047 -0.00037 -0.00084 1.97419 A65 1.93946 -0.00003 -0.00003 -0.00003 -0.00006 1.93940 A66 1.87087 -0.00004 -0.00028 0.00021 -0.00006 1.87081 A67 1.94779 -0.00002 0.00028 -0.00009 0.00019 1.94798 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0.00002 -0.00046 -0.00034 -0.00080 1.30399 D157 0.94626 -0.00002 -0.00064 -0.00036 -0.00099 0.94527 D158 3.05061 0.00000 -0.00066 -0.00014 -0.00080 3.04981 D159 -1.21782 0.00001 -0.00082 -0.00007 -0.00089 -1.21871 D160 3.01747 -0.00002 -0.00056 -0.00039 -0.00095 3.01652 D161 -1.16137 -0.00001 -0.00058 -0.00018 -0.00076 -1.16213 D162 0.85340 0.00001 -0.00074 -0.00011 -0.00085 0.85255 D163 -1.17843 -0.00001 -0.00067 -0.00048 -0.00115 -1.17958 D164 0.92592 0.00001 -0.00069 -0.00027 -0.00096 0.92496 D165 2.94068 0.00002 -0.00085 -0.00020 -0.00105 2.93963 D166 0.81981 -0.00001 -0.00015 -0.00024 -0.00039 0.81942 D167 2.93293 -0.00001 0.00020 -0.00018 0.00002 2.93295 D168 -1.28957 0.00000 0.00001 -0.00032 -0.00031 -1.28988 D169 -2.32552 0.00000 0.00135 0.00046 0.00181 -2.32371 D170 -0.28599 0.00000 0.00132 0.00032 0.00164 -0.28435 D171 1.83373 0.00002 0.00119 0.00067 0.00186 1.83559 D172 1.87219 0.00000 0.00161 0.00030 0.00191 1.87410 D173 -2.37147 0.00000 0.00158 0.00016 0.00174 -2.36973 D174 -0.25175 0.00002 0.00145 0.00051 0.00196 -0.24979 D175 -0.17567 0.00000 0.00166 0.00014 0.00180 -0.17387 D176 1.86385 0.00001 0.00163 0.00000 0.00163 1.86549 D177 -2.29961 0.00003 0.00150 0.00035 0.00185 -2.29776 D178 1.64233 0.00003 -0.00146 0.00055 -0.00092 1.64141 D179 -0.52705 -0.00001 -0.00174 0.00066 -0.00108 -0.52813 D180 -2.60981 0.00002 -0.00178 0.00053 -0.00126 -2.61107 D181 0.12411 0.00004 -0.00164 0.00105 -0.00059 0.12351 D182 -2.94926 0.00005 -0.00121 0.00087 -0.00034 -2.94961 D183 -1.46557 0.00001 0.00213 -0.00096 0.00117 -1.46440 D184 0.67332 -0.00001 0.00201 -0.00094 0.00108 0.67440 D185 2.74821 -0.00002 0.00198 -0.00098 0.00099 2.74920 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.027511 0.001800 NO RMS Displacement 0.004377 0.001200 NO Predicted change in Energy=-2.167279D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:37:43 2014, MaxMem= 1048576000 cpu: 2.0 (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 -4.012413 0.291514 1.697639 2 6 0 -3.104009 -0.925364 -0.182152 3 6 0 -4.081405 -0.080405 -1.010255 4 6 0 -5.435240 -0.037092 -0.290788 5 6 0 -5.213508 0.447910 1.121659 6 1 0 -4.224867 -0.560760 -1.987504 7 1 0 -6.080771 0.674383 -0.822644 8 1 0 -5.979350 1.031735 1.620071 9 1 0 -3.408755 -1.971403 -0.122718 10 8 0 -2.970555 -0.392028 1.141455 11 8 0 -1.781557 -0.785653 -0.654187 12 8 0 -3.613996 1.254306 -1.138926 13 1 0 -2.883290 1.269946 -1.782829 14 8 0 -5.951760 -1.366602 -0.374747 15 1 0 -6.798198 -1.400254 0.097921 16 6 0 -3.513703 1.079652 2.880859 17 8 0 -4.246289 1.200313 3.986880 18 8 0 -2.450554 1.667693 2.788744 19 6 0 -5.358228 0.336602 4.297595 20 1 0 -5.328723 0.199661 5.379014 21 1 0 -6.294357 0.826732 4.017952 22 1 0 -5.271963 -0.627214 3.792347 23 6 0 -0.067872 -0.821376 -2.230698 24 6 0 1.004814 -1.204285 -0.088193 25 6 0 0.843403 -2.673312 -0.506292 26 6 0 -0.597212 -2.934107 -1.028279 27 6 0 -1.222523 -1.655630 -1.635516 28 1 0 0.536876 -1.444606 -2.894821 29 1 0 0.996957 -3.287428 0.394914 30 1 0 -0.493502 -3.667718 -1.839805 31 1 0 -1.964968 -1.919817 -2.398361 32 1 0 0.318552 -0.998871 0.742189 33 8 0 0.718662 -0.306354 -1.155858 34 8 0 2.301900 -0.957151 0.425728 35 8 0 1.741293 -3.023722 -1.539048 36 1 0 2.657166 -2.980983 -1.181817 37 8 0 -1.480477 -3.388038 -0.018890 38 1 0 -1.245961 -4.301513 0.207997 39 6 0 -0.599408 0.385978 -2.998559 40 8 0 -0.560399 0.168344 -4.307136 41 8 0 -1.037699 1.402593 -2.480381 42 6 0 -1.084645 1.214735 -5.162656 43 1 0 -2.147715 1.366158 -4.962149 44 1 0 -0.539753 2.144276 -4.988190 45 1 0 -0.929816 0.855523 -6.178364 46 6 0 3.880348 0.806940 0.726868 47 6 0 5.979613 -0.292858 0.894179 48 6 0 5.768983 -0.561487 -0.615415 49 6 0 4.359000 -1.103442 -0.880743 50 6 0 3.249603 -0.160274 -0.287094 51 1 0 4.444085 1.567026 0.168176 52 1 0 6.501215 -1.315681 -0.933864 53 1 0 4.231155 -1.185562 -1.962861 54 1 0 2.759963 0.399998 -1.079302 55 1 0 6.315458 -1.199505 1.406492 56 8 0 4.768739 0.059323 1.562247 57 8 0 6.943716 0.729604 0.980328 58 1 0 7.317358 0.741581 1.875229 59 8 0 5.893116 0.624403 -1.384476 60 1 0 6.699891 1.074191 -1.078905 61 8 0 4.243897 -2.430528 -0.360371 62 1 0 3.872912 -2.345267 0.536083 63 6 0 2.820739 1.559612 1.539512 64 8 0 3.117103 2.128648 2.704242 65 8 0 1.695982 1.710978 1.090870 66 6 0 4.445147 2.239372 3.261311 67 1 0 4.707776 1.321291 3.787181 68 1 0 5.186221 2.455558 2.489908 69 1 0 4.379117 3.073274 3.960857 70 19 0 -0.886234 1.672964 0.497291 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1323940 0.0566515 0.0482711 Leave Link 202 at Thu Oct 23 02:37:43 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5885.2592536326 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 23 02:37:43 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.82D-04 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= 647 648 648 648 648 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:37:45 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:37:45 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_input0081-185347/Gau-62841.chk" B after Tr= 0.000463 -0.000923 0.001213 Rot= 1.000000 -0.000097 -0.000022 -0.000033 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= -2771.83140077455 Leave Link 401 at Thu Oct 23 02:37:56 2014, MaxMem= 1048576000 cpu: 91.4 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00534466745 DIIS: error= 1.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00534466745 IErMin= 1 ErrMin= 1.13D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-05 BMatP= 3.33D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=8.61D-04 OVMax= 1.39D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 1.00D+00 E= -2772.00540723767 Delta-E= -0.000062570220 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00540723767 IErMin= 2 ErrMin= 1.73D-05 ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-07 BMatP= 3.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-01 0.106D+01 Coeff: -0.586D-01 0.106D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.09D-06 MaxDP=1.52D-04 DE=-6.26D-05 OVMax= 4.13D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.95D-06 CP: 1.00D+00 1.06D+00 E= -2772.00540734249 Delta-E= -0.000000104821 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00540734249 IErMin= 3 ErrMin= 1.62D-05 ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 6.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-01 0.626D+00 0.421D+00 Coeff: -0.473D-01 0.626D+00 0.421D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=1.36D-04 DE=-1.05D-07 OVMax= 3.48D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.51D-07 CP: 1.00D+00 1.08D+00 4.95D-01 E= -2772.00540812935 Delta-E= -0.000000786858 Rises=F Damp=F DIIS: error= 5.93D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00540812935 IErMin= 4 ErrMin= 5.93D-06 ErrMax= 5.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-08 BMatP= 6.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-01 0.229D+00 0.238D+00 0.552D+00 Coeff: -0.192D-01 0.229D+00 0.238D+00 0.552D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.01D-07 MaxDP=5.54D-05 DE=-7.87D-07 OVMax= 1.36D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.60D-07 CP: 1.00D+00 1.09D+00 5.24D-01 6.05D-01 E= -2772.00540818167 Delta-E= -0.000000052323 Rises=F Damp=F DIIS: error= 2.63D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00540818167 IErMin= 5 ErrMin= 2.63D-06 ErrMax= 2.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 7.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-02 0.648D-01 0.936D-01 0.351D+00 0.496D+00 Coeff: -0.592D-02 0.648D-01 0.936D-01 0.351D+00 0.496D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=1.78D-05 DE=-5.23D-08 OVMax= 3.89D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.09D+00 5.32D-01 7.15D-01 6.28D-01 E= -2772.00540819394 Delta-E= -0.000000012273 Rises=F Damp=F DIIS: error= 6.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00540819394 IErMin= 6 ErrMin= 6.00D-07 ErrMax= 6.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-10 BMatP= 1.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.955D-03 0.792D-02 0.229D-01 0.126D+00 0.264D+00 0.580D+00 Coeff: -0.955D-03 0.792D-02 0.229D-01 0.126D+00 0.264D+00 0.580D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.21D-08 MaxDP=6.24D-06 DE=-1.23D-08 OVMax= 9.12D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.67D-08 CP: 1.00D+00 1.09D+00 5.35D-01 7.24D-01 6.65D-01 CP: 6.92D-01 E= -2772.00540819435 Delta-E= -0.000000000406 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00540819435 IErMin= 7 ErrMin= 2.23D-07 ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 9.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-03-0.445D-02 0.905D-03 0.286D-01 0.933D-01 0.358D+00 Coeff-Com: 0.524D+00 Coeff: 0.216D-03-0.445D-02 0.905D-03 0.286D-01 0.933D-01 0.358D+00 Coeff: 0.524D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=2.55D-06 DE=-4.06D-10 OVMax= 3.88D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 1.09D+00 5.36D-01 7.26D-01 6.82D-01 CP: 7.37D-01 5.96D-01 E= -2772.00540819445 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00540819445 IErMin= 8 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-03-0.401D-02-0.233D-02 0.296D-02 0.263D-01 0.154D+00 Coeff-Com: 0.322D+00 0.501D+00 Coeff: 0.263D-03-0.401D-02-0.233D-02 0.296D-02 0.263D-01 0.154D+00 Coeff: 0.322D+00 0.501D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.90D-09 MaxDP=6.07D-07 DE=-1.02D-10 OVMax= 1.40D-06 SCF Done: E(RB3LYP) = -2772.00540819 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0072 KE= 2.752190877635D+03 PE=-1.825288076935D+04 EE= 6.843425229886D+03 Leave Link 502 at Thu Oct 23 02:40:01 2014, MaxMem= 1048576000 cpu: 993.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:40:02 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 02:40:02 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 Thu Oct 23 02:40:52 2014, MaxMem= 1048576000 cpu: 400.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.33474982D-01-3.20449706D-01 2.27069148D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040085 0.000055842 0.000017094 2 6 -0.000189332 0.000017727 0.000246888 3 6 0.000161515 0.000187053 -0.000002669 4 6 -0.000018902 -0.000036862 0.000037957 5 6 -0.000003591 -0.000031676 -0.000038678 6 1 -0.000033669 -0.000030914 0.000002133 7 1 0.000012078 -0.000015816 -0.000016373 8 1 -0.000001255 -0.000004914 0.000005666 9 1 0.000031119 0.000008045 -0.000002839 10 8 0.000007988 -0.000118144 -0.000088216 11 8 0.000094688 0.000037233 -0.000118505 12 8 -0.000148660 -0.000164600 -0.000015662 13 1 0.000027305 0.000003586 0.000025618 14 8 -0.000042483 0.000062031 -0.000048437 15 1 0.000040129 -0.000015473 0.000049100 16 6 -0.000170047 -0.000028743 0.000117884 17 8 0.000058984 -0.000020829 -0.000092989 18 8 0.000093229 0.000030780 -0.000031087 19 6 -0.000011127 -0.000025407 0.000023924 20 1 -0.000006135 -0.000012379 0.000004530 21 1 0.000015453 0.000016701 0.000008222 22 1 0.000004361 0.000009507 -0.000007653 23 6 -0.000105793 -0.000058365 0.000018307 24 6 0.000022132 0.000030505 0.000030153 25 6 0.000067968 -0.000015663 -0.000039170 26 6 -0.000043203 0.000005050 -0.000001144 27 6 0.000040495 -0.000066553 -0.000002423 28 1 0.000001533 0.000011128 -0.000002013 29 1 -0.000007884 -0.000007096 0.000006408 30 1 0.000003456 -0.000002047 0.000011317 31 1 0.000010916 0.000014497 -0.000001979 32 1 -0.000007766 -0.000017969 -0.000006616 33 8 -0.000009234 -0.000052017 -0.000058771 34 8 -0.000062698 -0.000093209 0.000036999 35 8 -0.000046063 0.000007082 0.000058740 36 1 0.000005481 0.000013233 -0.000015415 37 8 0.000021143 -0.000002098 -0.000008614 38 1 0.000001287 -0.000007598 0.000004716 39 6 0.000834506 0.000383700 0.000069637 40 8 -0.000546680 -0.000208922 0.000012163 41 8 -0.000029367 -0.000026056 -0.000092857 42 6 0.000034032 0.000022995 -0.000005428 43 1 -0.000003088 -0.000004168 0.000001291 44 1 -0.000004610 -0.000002187 -0.000002261 45 1 -0.000002324 0.000001930 -0.000000236 46 6 0.000091113 -0.000022282 0.000023520 47 6 0.000128096 -0.000045153 -0.000001018 48 6 -0.000060063 0.000028865 -0.000068889 49 6 0.000019481 0.000034381 0.000001308 50 6 0.000073639 0.000128742 -0.000061591 51 1 -0.000001341 0.000005445 -0.000010938 52 1 -0.000000491 -0.000011899 0.000007542 53 1 -0.000014925 0.000025414 0.000005030 54 1 -0.000000503 -0.000012500 0.000020409 55 1 -0.000004866 0.000014499 -0.000008742 56 8 -0.000125060 0.000070220 0.000029053 57 8 -0.000023618 -0.000010025 0.000033717 58 1 -0.000010472 0.000003710 -0.000057513 59 8 0.000018571 -0.000011761 0.000020141 60 1 0.000019141 0.000031722 0.000009723 61 8 0.000050131 -0.000072301 0.000007657 62 1 -0.000049887 0.000011597 0.000015730 63 6 -0.000045555 0.000017767 -0.000005453 64 8 -0.000049767 -0.000087473 0.000019044 65 8 0.000032156 0.000016745 -0.000000999 66 6 0.000048184 0.000039723 0.000000301 67 1 -0.000003461 -0.000002096 -0.000011466 68 1 0.000004022 -0.000012798 -0.000013906 69 1 0.000002342 0.000007383 -0.000015271 70 19 -0.000152668 0.000003157 -0.000026103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834506 RMS 0.000091627 Leave Link 716 at Thu Oct 23 02:40:52 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 0.000264472 RMS 0.000047880 Search for a local minimum. Step number 70 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47880D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 DE= -4.98D-06 DEPred=-2.17D-06 R= 2.30D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 4.7299D+00 7.6562D-02 Trust test= 2.30D+00 RLast= 2.55D-02 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 0 1 0 1 1 1 1 1 1 1 0 0 1 1 ITU= 1 1 0 1 1 1 0 0 -1 1 0 1 0 0 -1 0 1 1 1 1 ITU= 1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00187 0.00228 0.00234 0.00342 0.00384 Eigenvalues --- 0.00412 0.00554 0.00598 0.00682 0.00775 Eigenvalues --- 0.00839 0.00917 0.00997 0.01173 0.01285 Eigenvalues --- 0.01361 0.01467 0.01531 0.01561 0.01587 Eigenvalues --- 0.01650 0.01715 0.01849 0.01876 0.02019 Eigenvalues --- 0.02308 0.02399 0.02493 0.02714 0.02846 Eigenvalues --- 0.03207 0.03376 0.03637 0.03992 0.04186 Eigenvalues --- 0.04317 0.04498 0.04537 0.04600 0.04745 Eigenvalues --- 0.04790 0.04937 0.05028 0.05090 0.05134 Eigenvalues --- 0.05255 0.05541 0.05600 0.05719 0.05921 Eigenvalues --- 0.06000 0.06136 0.06143 0.06397 0.06461 Eigenvalues --- 0.06514 0.06662 0.06789 0.06935 0.07160 Eigenvalues --- 0.07235 0.07272 0.07483 0.07583 0.07681 Eigenvalues --- 0.07703 0.08222 0.08519 0.08845 0.09153 Eigenvalues --- 0.09713 0.09901 0.10109 0.10244 0.10367 Eigenvalues --- 0.10430 0.10594 0.10722 0.10814 0.10902 Eigenvalues --- 0.11290 0.12231 0.12569 0.13256 0.14542 Eigenvalues --- 0.15093 0.15143 0.15439 0.15656 0.15784 Eigenvalues --- 0.15870 0.15963 0.15995 0.16005 0.16024 Eigenvalues --- 0.16051 0.16110 0.16160 0.16202 0.16388 Eigenvalues --- 0.16516 0.16850 0.17073 0.17209 0.17423 Eigenvalues --- 0.17740 0.18031 0.18084 0.18296 0.19981 Eigenvalues --- 0.20401 0.20675 0.21475 0.22059 0.22407 Eigenvalues --- 0.22539 0.23349 0.23985 0.24119 0.24327 Eigenvalues --- 0.24844 0.25062 0.25385 0.25461 0.25955 Eigenvalues --- 0.26188 0.26547 0.26809 0.26993 0.27421 Eigenvalues --- 0.27525 0.27983 0.28205 0.29287 0.29982 Eigenvalues --- 0.30213 0.30646 0.30771 0.31391 0.31468 Eigenvalues --- 0.31541 0.31577 0.31639 0.31775 0.31789 Eigenvalues --- 0.31917 0.31985 0.32154 0.32174 0.32273 Eigenvalues --- 0.32674 0.33312 0.33916 0.33998 0.34005 Eigenvalues --- 0.34098 0.34215 0.34241 0.34282 0.34326 Eigenvalues --- 0.34398 0.34407 0.35180 0.36067 0.37019 Eigenvalues --- 0.37954 0.39233 0.40501 0.41089 0.41422 Eigenvalues --- 0.42178 0.42565 0.42644 0.42930 0.43767 Eigenvalues --- 0.44104 0.44339 0.44653 0.45054 0.45637 Eigenvalues --- 0.45893 0.46253 0.47371 0.47697 0.48162 Eigenvalues --- 0.51887 0.52310 0.53237 0.55491 0.56415 Eigenvalues --- 0.56871 0.57399 0.57688 0.57999 0.58161 Eigenvalues --- 0.59042 0.59908 0.72311 0.93429 0.95341 Eigenvalues --- 0.98506 1.04152 1.72167 2.31622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-1.47757283D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.67D-06 SmlDif= 1.00D-05 RMS Error= 0.1379291991D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.66365 -0.01019 -1.59446 0.71133 0.22967 Iteration 1 RMS(Cart)= 0.00434720 RMS(Int)= 0.00000763 Iteration 2 RMS(Cart)= 0.00001769 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000378 ITry= 1 IFail=0 DXMaxC= 3.35D-02 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53452 -0.00001 0.00003 -0.00001 0.00001 2.53453 R2 2.57865 0.00006 0.00010 0.00005 0.00015 2.57880 R3 2.84708 0.00000 -0.00002 0.00012 0.00010 2.84718 R4 2.89998 0.00001 -0.00013 0.00005 -0.00008 2.89990 R5 2.06197 -0.00002 0.00002 0.00000 0.00002 2.06199 R6 2.70844 -0.00010 -0.00084 -0.00015 -0.00099 2.70745 R7 2.66660 0.00026 0.00085 0.00009 0.00093 2.66753 R8 2.89836 0.00002 0.00024 0.00000 0.00024 2.89860 R9 2.07555 0.00002 0.00001 -0.00002 -0.00001 2.07554 R10 2.68346 -0.00019 -0.00020 -0.00007 -0.00027 2.68319 R11 2.85305 -0.00003 0.00012 0.00001 0.00013 2.85318 R12 2.07507 -0.00001 0.00003 0.00001 0.00004 2.07511 R13 2.70002 -0.00005 -0.00023 -0.00004 -0.00028 2.69974 R14 2.04909 0.00000 0.00002 0.00001 0.00003 2.04912 R15 2.69403 0.00007 0.00022 -0.00001 0.00020 2.69423 R16 1.84070 0.00001 0.00013 -0.00007 0.00006 1.84076 R17 1.83314 -0.00001 -0.00003 0.00000 -0.00003 1.83311 R18 2.51733 -0.00009 -0.00024 -0.00010 -0.00034 2.51699 R19 2.30249 0.00010 0.00009 0.00003 0.00012 2.30261 R20 2.72471 0.00001 -0.00046 0.00007 -0.00038 2.72433 R21 2.06066 0.00000 0.00002 -0.00001 0.00001 2.06067 R22 2.06557 -0.00001 0.00004 0.00001 0.00005 2.06562 R23 2.06288 -0.00001 0.00000 0.00000 0.00000 2.06288 R24 2.91744 0.00014 0.00003 -0.00005 -0.00002 2.91742 R25 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R26 2.69852 0.00003 0.00007 -0.00010 -0.00003 2.69848 R27 2.88444 0.00011 -0.00045 0.00006 -0.00039 2.88406 R28 2.90238 -0.00003 -0.00002 0.00000 -0.00002 2.90236 R29 2.07241 0.00000 0.00000 -0.00001 -0.00001 2.07240 R30 2.69117 0.00005 -0.00019 0.00008 -0.00011 2.69106 R31 2.67757 0.00003 0.00014 0.00000 0.00014 2.67770 R32 2.93721 -0.00002 0.00017 0.00002 0.00019 2.93740 R33 2.08118 0.00001 -0.00002 0.00003 0.00002 2.08119 R34 2.66952 -0.00006 -0.00002 -0.00009 -0.00011 2.66941 R35 2.92404 0.00000 0.00000 0.00007 0.00007 2.92412 R36 2.07656 -0.00001 0.00001 0.00000 0.00001 2.07657 R37 2.67587 -0.00001 -0.00011 -0.00001 -0.00012 2.67575 R38 2.07263 -0.00001 0.00003 0.00001 0.00004 2.07267 R39 2.69991 0.00013 0.00000 0.00020 0.00020 2.70010 R40 1.85950 0.00000 0.00002 -0.00003 0.00000 1.85949 R41 1.83305 0.00001 0.00000 -0.00001 -0.00001 1.83304 R42 2.50790 0.00001 -0.00014 0.00006 -0.00008 2.50783 R43 2.30989 -0.00005 0.00014 -0.00003 0.00011 2.30999 R44 7.06049 -0.00001 0.00006 -0.00113 -0.00107 7.05942 R45 2.73957 0.00001 0.00034 -0.00005 0.00029 2.73986 R46 2.06426 0.00000 -0.00004 0.00001 -0.00003 2.06423 R47 2.06265 0.00000 -0.00003 0.00000 -0.00003 2.06263 R48 2.05682 0.00000 -0.00002 0.00000 -0.00002 2.05681 R49 2.90395 0.00000 0.00004 -0.00011 -0.00007 2.90388 R50 2.07669 0.00001 0.00004 0.00001 0.00004 2.07674 R51 2.70305 -0.00005 -0.00041 -0.00002 -0.00043 2.70263 R52 2.89670 -0.00002 0.00020 0.00002 0.00022 2.89692 R53 2.92474 -0.00001 0.00001 -0.00003 -0.00003 2.92472 R54 2.06773 -0.00001 -0.00005 0.00001 -0.00004 2.06769 R55 2.69679 0.00008 0.00079 -0.00001 0.00077 2.69757 R56 2.66065 -0.00003 -0.00047 0.00000 -0.00047 2.66019 R57 2.89823 -0.00001 -0.00002 0.00001 -0.00001 2.89822 R58 2.07559 0.00001 0.00006 0.00001 0.00006 2.07565 R59 2.68128 0.00000 0.00012 -0.00008 0.00004 2.68132 R60 2.97159 0.00000 0.00026 -0.00011 0.00016 2.97175 R61 2.06497 -0.00001 0.00000 0.00001 0.00001 2.06498 R62 2.70250 0.00007 -0.00011 0.00006 -0.00005 2.70245 R63 2.05385 -0.00002 -0.00001 -0.00004 -0.00005 2.05380 R64 1.83274 -0.00006 -0.00023 0.00004 -0.00019 1.83255 R65 1.83855 0.00003 0.00015 -0.00004 0.00011 1.83866 R66 1.84045 0.00004 0.00005 0.00004 0.00009 1.84054 R67 2.51286 -0.00004 0.00006 -0.00004 0.00003 2.51289 R68 2.30614 -0.00003 -0.00007 0.00000 -0.00007 2.30607 R69 2.72952 0.00004 -0.00029 0.00009 -0.00019 2.72932 R70 2.06005 0.00000 0.00001 -0.00001 0.00000 2.06005 R71 2.06230 0.00001 0.00012 -0.00002 0.00010 2.06240 R72 2.06068 -0.00001 -0.00001 -0.00001 -0.00002 2.06066 A1 2.17380 -0.00001 -0.00028 -0.00008 -0.00035 2.17345 A2 2.18059 0.00005 0.00058 0.00034 0.00092 2.18152 A3 1.90648 -0.00004 -0.00036 -0.00010 -0.00045 1.90602 A4 1.95989 0.00000 0.00021 0.00004 0.00024 1.96014 A5 1.93131 0.00001 0.00005 0.00013 0.00017 1.93148 A6 1.94106 0.00004 0.00012 -0.00010 0.00002 1.94109 A7 1.90968 -0.00002 0.00033 0.00001 0.00034 1.91002 A8 1.95506 -0.00005 -0.00050 -0.00010 -0.00059 1.95447 A9 1.75668 0.00003 -0.00024 0.00003 -0.00021 1.75647 A10 1.90140 0.00000 -0.00046 -0.00010 -0.00056 1.90084 A11 1.89918 -0.00001 0.00035 0.00003 0.00038 1.89956 A12 1.93561 0.00004 0.00004 -0.00003 0.00001 1.93562 A13 1.89065 -0.00001 -0.00008 0.00002 -0.00006 1.89059 A14 1.88232 -0.00004 -0.00004 0.00005 0.00002 1.88233 A15 1.95352 0.00001 0.00016 0.00002 0.00019 1.95370 A16 1.89472 0.00000 -0.00015 -0.00015 -0.00031 1.89441 A17 1.88600 -0.00001 0.00001 -0.00002 -0.00001 1.88599 A18 1.83927 0.00002 -0.00013 0.00004 -0.00009 1.83918 A19 1.90850 0.00002 -0.00010 0.00001 -0.00009 1.90842 A20 1.98995 -0.00002 0.00022 0.00002 0.00024 1.99019 A21 1.94113 -0.00001 0.00013 0.00009 0.00022 1.94134 A22 2.08958 0.00000 -0.00016 -0.00004 -0.00020 2.08939 A23 2.09195 0.00000 -0.00011 0.00015 0.00004 2.09200 A24 2.09353 0.00001 0.00017 -0.00007 0.00010 2.09363 A25 2.08486 0.00001 0.00022 0.00006 0.00028 2.08514 A26 2.13808 -0.00018 -0.00217 0.00002 -0.00215 2.13593 A27 1.89855 0.00002 0.00016 -0.00005 0.00011 1.89865 A28 1.89556 -0.00001 0.00002 0.00002 0.00004 1.89560 A29 2.11461 0.00005 0.00054 0.00003 0.00057 2.11518 A30 2.07365 -0.00006 -0.00027 -0.00004 -0.00031 2.07334 A31 2.09314 0.00001 -0.00020 0.00003 -0.00017 2.09297 A32 2.15169 0.00003 0.00097 -0.00025 0.00072 2.15241 A33 1.84219 0.00003 0.00027 -0.00005 0.00022 1.84241 A34 1.91424 -0.00004 -0.00031 -0.00002 -0.00033 1.91391 A35 1.94788 -0.00001 0.00012 -0.00005 0.00007 1.94795 A36 1.91049 0.00000 -0.00022 0.00006 -0.00017 1.91032 A37 1.92409 0.00001 0.00008 0.00000 0.00008 1.92417 A38 1.92322 0.00002 0.00006 0.00006 0.00012 1.92333 A39 1.91756 -0.00007 0.00001 -0.00007 -0.00005 1.91751 A40 1.89300 0.00001 -0.00023 0.00012 -0.00012 1.89289 A41 1.94006 0.00017 -0.00020 -0.00013 -0.00033 1.93973 A42 1.93710 0.00000 0.00001 0.00001 0.00002 1.93711 A43 1.91554 -0.00010 0.00029 -0.00005 0.00023 1.91577 A44 1.85999 0.00000 0.00012 0.00013 0.00025 1.86024 A45 1.89601 0.00001 -0.00011 -0.00002 -0.00013 1.89588 A46 1.95830 -0.00005 -0.00002 -0.00004 -0.00006 1.95824 A47 1.94096 -0.00010 0.00009 -0.00008 0.00001 1.94097 A48 1.90057 0.00003 0.00009 -0.00005 0.00003 1.90060 A49 1.83957 0.00002 -0.00010 0.00006 -0.00004 1.83953 A50 1.92399 0.00009 0.00004 0.00014 0.00018 1.92417 A51 1.92764 0.00004 -0.00024 -0.00001 -0.00025 1.92738 A52 1.87124 0.00001 0.00006 0.00000 0.00006 1.87129 A53 1.94924 -0.00003 0.00011 0.00000 0.00011 1.94935 A54 1.88649 -0.00002 -0.00009 0.00002 -0.00007 1.88642 A55 1.87756 -0.00001 0.00010 -0.00002 0.00008 1.87764 A56 1.95121 0.00001 0.00004 0.00002 0.00006 1.95127 A57 1.94735 0.00005 -0.00021 -0.00003 -0.00024 1.94712 A58 1.84685 -0.00003 0.00009 -0.00005 0.00004 1.84688 A59 1.97419 0.00000 -0.00004 0.00002 -0.00002 1.97416 A60 1.87541 0.00001 0.00012 0.00008 0.00020 1.87561 A61 1.86768 -0.00002 -0.00005 0.00004 -0.00002 1.86766 A62 1.95120 0.00001 0.00010 -0.00005 0.00005 1.95125 A63 1.80174 0.00018 0.00053 -0.00017 0.00036 1.80210 A64 1.97419 -0.00008 -0.00065 0.00002 -0.00063 1.97356 A65 1.93940 -0.00004 -0.00013 0.00005 -0.00008 1.93931 A66 1.87081 -0.00007 -0.00014 0.00012 -0.00002 1.87079 A67 1.94798 -0.00001 0.00025 -0.00010 0.00015 1.94813 A68 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1.30539 D157 0.94527 0.00001 -0.00117 0.00022 -0.00095 0.94432 D158 3.04981 0.00000 -0.00107 0.00016 -0.00091 3.04890 D159 -1.21871 0.00000 -0.00121 0.00032 -0.00089 -1.21960 D160 3.01652 0.00000 -0.00119 0.00018 -0.00100 3.01552 D161 -1.16213 -0.00001 -0.00109 0.00012 -0.00097 -1.16309 D162 0.85255 0.00000 -0.00123 0.00028 -0.00095 0.85160 D163 -1.17958 0.00002 -0.00127 0.00027 -0.00100 -1.18058 D164 0.92496 0.00001 -0.00117 0.00021 -0.00097 0.92399 D165 2.93963 0.00002 -0.00132 0.00037 -0.00094 2.93869 D166 0.81942 -0.00001 -0.00059 -0.00084 -0.00143 0.81799 D167 2.93295 -0.00001 -0.00003 -0.00090 -0.00093 2.93202 D168 -1.28988 0.00001 -0.00033 -0.00083 -0.00117 -1.29105 D169 -2.32371 0.00001 0.00248 -0.00021 0.00227 -2.32143 D170 -0.28435 0.00000 0.00222 -0.00033 0.00188 -0.28246 D171 1.83559 0.00001 0.00238 -0.00017 0.00221 1.83780 D172 1.87410 0.00001 0.00267 -0.00020 0.00247 1.87657 D173 -2.36973 0.00000 0.00241 -0.00033 0.00208 -2.36765 D174 -0.24979 0.00001 0.00257 -0.00016 0.00240 -0.24739 D175 -0.17387 0.00001 0.00263 -0.00037 0.00226 -0.17162 D176 1.86549 0.00000 0.00236 -0.00050 0.00187 1.86735 D177 -2.29776 0.00001 0.00252 -0.00033 0.00219 -2.29557 D178 1.64141 0.00003 -0.00086 0.00110 0.00024 1.64165 D179 -0.52813 0.00001 -0.00116 0.00123 0.00007 -0.52806 D180 -2.61107 0.00003 -0.00126 0.00119 -0.00007 -2.61113 D181 0.12351 0.00003 0.00022 0.00004 0.00026 0.12377 D182 -2.94961 0.00003 0.00029 -0.00003 0.00026 -2.94934 D183 -1.46440 0.00000 0.00058 0.00004 0.00062 -1.46378 D184 0.67440 -0.00002 0.00027 0.00010 0.00038 0.67477 D185 2.74920 -0.00002 0.00028 0.00008 0.00036 2.74956 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.033456 0.001800 NO RMS Displacement 0.004349 0.001200 NO Predicted change in Energy=-3.600608D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:40:52 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 -4.014292 0.290912 1.697337 2 6 0 -3.103307 -0.925803 -0.181060 3 6 0 -4.078226 -0.079432 -1.010560 4 6 0 -5.433592 -0.036752 -0.293674 5 6 0 -5.214323 0.448008 1.119315 6 1 0 -4.219933 -0.558389 -1.988743 7 1 0 -6.078225 0.674878 -0.826451 8 1 0 -5.980631 1.032476 1.616287 9 1 0 -3.408276 -1.971908 -0.123786 10 8 0 -2.972412 -0.394196 1.142931 11 8 0 -1.779189 -0.786333 -0.649961 12 8 0 -3.610109 1.255165 -1.136198 13 1 0 -2.880167 1.272151 -1.780981 14 8 0 -5.949397 -1.366287 -0.379134 15 1 0 -6.796669 -1.400498 0.091964 16 6 0 -3.515788 1.078306 2.881204 17 8 0 -4.247309 1.197429 3.987878 18 8 0 -2.452325 1.665966 2.789459 19 6 0 -5.363976 0.339015 4.295360 20 1 0 -5.335296 0.197546 5.376224 21 1 0 -6.297174 0.835985 4.017893 22 1 0 -5.283511 -0.623219 3.786156 23 6 0 -0.067944 -0.821148 -2.229739 24 6 0 1.007035 -1.204797 -0.088739 25 6 0 0.845580 -2.673627 -0.507475 26 6 0 -0.595890 -2.934315 -1.027461 27 6 0 -1.221878 -1.655420 -1.633216 28 1 0 0.535909 -1.444370 -2.894682 29 1 0 1.000502 -3.288267 0.393149 30 1 0 -0.493400 -3.667714 -1.839337 31 1 0 -1.965797 -1.918892 -2.394899 32 1 0 0.321259 -1.000053 0.742202 33 8 0 0.719913 -0.306463 -1.155730 34 8 0 2.304443 -0.957732 0.424608 35 8 0 1.741990 -3.023207 -1.541720 36 1 0 2.658453 -2.979454 -1.186137 37 8 0 -1.477637 -3.388399 -0.016903 38 1 0 -1.243301 -4.302178 0.208925 39 6 0 -0.600786 0.386049 -2.996533 40 8 0 -0.568952 0.166721 -4.304980 41 8 0 -1.035467 1.403709 -2.477232 42 6 0 -1.096441 1.212832 -5.159110 43 1 0 -2.158193 1.365921 -4.953040 44 1 0 -0.549276 2.141775 -4.988713 45 1 0 -0.947521 0.851997 -6.175115 46 6 0 3.882010 0.806787 0.726889 47 6 0 5.980616 -0.294675 0.896094 48 6 0 5.771506 -0.561461 -0.614024 49 6 0 4.361543 -1.102089 -0.882134 50 6 0 3.251635 -0.159763 -0.287881 51 1 0 4.446373 1.566959 0.168903 52 1 0 6.503404 -1.316064 -0.932383 53 1 0 4.235251 -1.181766 -1.964624 54 1 0 2.761518 0.400832 -1.079529 55 1 0 6.314400 -1.202180 1.408192 56 8 0 4.768920 0.058614 1.562957 57 8 0 6.945532 0.726480 0.984579 58 1 0 7.318937 0.736693 1.879492 59 8 0 5.898090 0.625330 -1.381333 60 1 0 6.704396 1.074254 -1.073072 61 8 0 4.245192 -2.430152 -0.364610 62 1 0 3.872982 -2.346265 0.531514 63 6 0 2.821784 1.559205 1.539186 64 8 0 3.118639 2.129213 2.703333 65 8 0 1.696683 1.709485 1.091143 66 6 0 4.447188 2.241106 3.258693 67 1 0 4.711407 1.323302 3.784253 68 1 0 5.187194 2.457726 2.486316 69 1 0 4.381439 3.075103 3.958137 70 19 0 -0.886032 1.671862 0.499274 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1324611 0.0566313 0.0482575 Leave Link 202 at Thu Oct 23 02:40:52 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5885.3417400810 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 23 02:40:52 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.82D-04 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= 647 648 648 648 648 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:40:54 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:40:54 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0081-185347/Gau-62841.chk" B after Tr= 0.000688 -0.000555 0.000736 Rot= 1.000000 -0.000075 -0.000004 -0.000021 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= -2771.83144768140 Leave Link 401 at Thu Oct 23 02:41:05 2014, MaxMem= 1048576000 cpu: 91.2 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00532830497 DIIS: error= 1.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00532830497 IErMin= 1 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-05 BMatP= 4.35D-05 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= 0.907 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=1.41D-03 OVMax= 1.53D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.66D-05 CP: 1.00D+00 E= -2772.00541147910 Delta-E= -0.000083174136 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00541147910 IErMin= 2 ErrMin= 2.20D-05 ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-07 BMatP= 4.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-01 0.106D+01 Coeff: -0.573D-01 0.106D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.72D-06 MaxDP=2.14D-04 DE=-8.32D-05 OVMax= 6.11D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.57D-06 CP: 1.00D+00 1.06D+00 E= -2772.00541141714 Delta-E= 0.000000061962 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00541147910 IErMin= 2 ErrMin= 2.20D-05 ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 9.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-01 0.640D+00 0.409D+00 Coeff: -0.492D-01 0.640D+00 0.409D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=1.92D-04 DE= 6.20D-08 OVMax= 5.30D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.02D-06 CP: 1.00D+00 1.08D+00 4.64D-01 E= -2772.00541275714 Delta-E= -0.000001340000 Rises=F Damp=F DIIS: error= 7.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00541275714 IErMin= 4 ErrMin= 7.26D-06 ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-08 BMatP= 9.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.222D+00 0.220D+00 0.576D+00 Coeff: -0.191D-01 0.222D+00 0.220D+00 0.576D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.84D-07 MaxDP=7.23D-05 DE=-1.34D-06 OVMax= 1.76D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.18D-07 CP: 1.00D+00 1.09D+00 5.07D-01 6.30D-01 E= -2772.00541282595 Delta-E= -0.000000068807 Rises=F Damp=F DIIS: error= 2.65D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00541282595 IErMin= 5 ErrMin= 2.65D-06 ErrMax= 2.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-08 BMatP= 9.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-02 0.659D-01 0.890D-01 0.362D+00 0.490D+00 Coeff: -0.611D-02 0.659D-01 0.890D-01 0.362D+00 0.490D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.27D-07 MaxDP=2.34D-05 DE=-6.88D-08 OVMax= 5.28D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.09D+00 5.08D-01 7.38D-01 6.29D-01 E= -2772.00541284249 Delta-E= -0.000000016544 Rises=F Damp=F DIIS: error= 6.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00541284249 IErMin= 6 ErrMin= 6.57D-07 ErrMax= 6.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 1.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.870D-03 0.678D-02 0.198D-01 0.121D+00 0.255D+00 0.599D+00 Coeff: -0.870D-03 0.678D-02 0.198D-01 0.121D+00 0.255D+00 0.599D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.29D-08 MaxDP=6.93D-06 DE=-1.65D-08 OVMax= 1.15D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.42D-08 CP: 1.00D+00 1.09D+00 5.12D-01 7.48D-01 6.71D-01 CP: 7.06D-01 E= -2772.00541284349 Delta-E= -0.000000001002 Rises=F Damp=F DIIS: error= 3.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00541284349 IErMin= 7 ErrMin= 3.63D-07 ErrMax= 3.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-03-0.499D-02 0.423D-03 0.280D-01 0.970D-01 0.385D+00 Coeff-Com: 0.495D+00 Coeff: 0.255D-03-0.499D-02 0.423D-03 0.280D-01 0.970D-01 0.385D+00 Coeff: 0.495D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=3.71D-06 DE=-1.00D-09 OVMax= 5.36D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.69D-08 CP: 1.00D+00 1.09D+00 5.13D-01 7.50D-01 6.88D-01 CP: 7.58D-01 5.95D-01 E= -2772.00541284328 Delta-E= 0.000000000216 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2772.00541284349 IErMin= 8 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-11 BMatP= 3.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-03-0.432D-02-0.270D-02 0.174D-03 0.232D-01 0.153D+00 Coeff-Com: 0.301D+00 0.529D+00 Coeff: 0.294D-03-0.432D-02-0.270D-02 0.174D-03 0.232D-01 0.153D+00 Coeff: 0.301D+00 0.529D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.62D-09 MaxDP=7.64D-07 DE= 2.16D-10 OVMax= 1.33D-06 SCF Done: E(RB3LYP) = -2772.00541284 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0072 KE= 2.752192107753D+03 PE=-1.825304878028D+04 EE= 6.843509519601D+03 Leave Link 502 at Thu Oct 23 02:43:11 2014, MaxMem= 1048576000 cpu: 1001.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:43:12 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 02:43:12 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 Thu Oct 23 02:44:02 2014, MaxMem= 1048576000 cpu: 399.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.43439257D-01-3.17336357D-01 2.24403730D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050343 -0.000015841 -0.000031350 2 6 0.000088903 0.000037176 0.000101503 3 6 0.000025235 0.000101537 0.000070370 4 6 0.000043820 0.000043303 0.000023621 5 6 0.000003490 0.000001172 0.000005470 6 1 -0.000014799 -0.000030914 0.000008121 7 1 0.000004731 -0.000032471 -0.000010146 8 1 -0.000001484 -0.000000774 -0.000008884 9 1 0.000009374 0.000015228 0.000005151 10 8 -0.000022577 -0.000012631 0.000079276 11 8 -0.000143256 -0.000104614 -0.000215928 12 8 -0.000098683 -0.000084701 -0.000091899 13 1 -0.000003006 0.000019940 0.000056840 14 8 -0.000080769 0.000020474 -0.000057067 15 1 0.000026030 -0.000020883 0.000057428 16 6 -0.000043347 -0.000049964 0.000095257 17 8 0.000030200 0.000091517 -0.000057125 18 8 0.000032626 -0.000000191 -0.000032290 19 6 -0.000062618 -0.000081723 0.000035014 20 1 0.000007875 -0.000010878 0.000000905 21 1 0.000014693 0.000000502 -0.000003955 22 1 0.000004240 0.000008170 0.000004213 23 6 -0.000043128 -0.000076659 0.000036182 24 6 0.000035353 0.000012584 0.000084708 25 6 0.000017084 -0.000015941 -0.000028478 26 6 0.000012669 0.000020403 -0.000030817 27 6 0.000077841 -0.000056915 0.000038136 28 1 0.000002737 0.000014631 -0.000015058 29 1 -0.000007744 -0.000006013 0.000007688 30 1 0.000001975 0.000003116 0.000007877 31 1 0.000044026 0.000012376 0.000001924 32 1 0.000004916 -0.000010216 -0.000002790 33 8 0.000022350 -0.000050732 -0.000093014 34 8 -0.000053310 -0.000074454 -0.000009531 35 8 -0.000045118 0.000007968 0.000028134 36 1 0.000009210 -0.000006918 -0.000013410 37 8 -0.000006223 -0.000009875 0.000004056 38 1 0.000003639 -0.000006886 0.000006242 39 6 0.000728655 0.000430739 0.000133244 40 8 -0.000539609 -0.000157002 -0.000039689 41 8 -0.000013360 -0.000042046 -0.000147928 42 6 0.000085376 -0.000041278 0.000043852 43 1 -0.000011816 -0.000000205 -0.000004721 44 1 -0.000009685 0.000004732 -0.000005768 45 1 -0.000005599 0.000008629 -0.000006333 46 6 -0.000066378 0.000021532 -0.000021290 47 6 -0.000139049 -0.000029756 0.000066414 48 6 0.000007294 0.000018428 -0.000054943 49 6 -0.000009744 0.000060761 -0.000022146 50 6 0.000074363 0.000079642 -0.000009469 51 1 0.000004359 0.000003043 0.000004582 52 1 0.000002472 0.000008259 0.000010976 53 1 -0.000028521 0.000009476 0.000007188 54 1 -0.000010526 -0.000006616 -0.000003886 55 1 0.000006953 0.000006283 -0.000015919 56 8 0.000081802 -0.000037972 -0.000014382 57 8 0.000049087 0.000048301 -0.000055021 58 1 0.000005120 0.000002321 0.000032097 59 8 0.000028799 -0.000017411 0.000033029 60 1 -0.000016220 0.000008276 -0.000021268 61 8 0.000061592 -0.000061313 0.000028655 62 1 -0.000043383 0.000007594 0.000000578 63 6 0.000043547 0.000029832 -0.000021843 64 8 -0.000096327 -0.000084427 0.000016419 65 8 0.000014368 0.000012256 0.000000732 66 6 0.000118465 0.000044827 0.000011551 67 1 -0.000022711 0.000011468 0.000005583 68 1 -0.000013679 -0.000010276 0.000000674 69 1 0.000002335 0.000009578 -0.000007337 70 19 -0.000134594 0.000012422 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728655 RMS 0.000084457 Leave Link 716 at Thu Oct 23 02:44:02 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000252063 RMS 0.000046009 Search for a local minimum. Step number 71 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .46009D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 71 DE= -4.65D-06 DEPred=-3.60D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 4.7299D+00 1.0595D-01 Trust test= 1.29D+00 RLast= 3.53D-02 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 0 1 0 1 1 1 1 1 1 1 0 0 1 ITU= 1 1 1 0 1 1 1 0 0 -1 1 0 1 0 0 -1 0 1 1 1 ITU= 1 1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00183 0.00199 0.00240 0.00333 0.00382 Eigenvalues --- 0.00414 0.00548 0.00592 0.00679 0.00735 Eigenvalues --- 0.00826 0.00911 0.00985 0.01045 0.01280 Eigenvalues --- 0.01329 0.01463 0.01522 0.01563 0.01584 Eigenvalues --- 0.01641 0.01728 0.01837 0.01881 0.02021 Eigenvalues --- 0.02311 0.02399 0.02484 0.02775 0.02844 Eigenvalues --- 0.03255 0.03392 0.03632 0.03943 0.04178 Eigenvalues --- 0.04332 0.04468 0.04529 0.04599 0.04730 Eigenvalues --- 0.04783 0.04941 0.05022 0.05087 0.05135 Eigenvalues --- 0.05259 0.05485 0.05551 0.05751 0.05928 Eigenvalues --- 0.06025 0.06139 0.06143 0.06394 0.06468 Eigenvalues --- 0.06534 0.06663 0.06785 0.06942 0.07174 Eigenvalues --- 0.07234 0.07277 0.07485 0.07593 0.07677 Eigenvalues --- 0.07701 0.08224 0.08503 0.08848 0.09147 Eigenvalues --- 0.09793 0.09941 0.10111 0.10250 0.10369 Eigenvalues --- 0.10419 0.10592 0.10727 0.10815 0.10943 Eigenvalues --- 0.11300 0.12234 0.12613 0.13260 0.14499 Eigenvalues --- 0.15052 0.15142 0.15411 0.15623 0.15773 Eigenvalues --- 0.15887 0.15968 0.15994 0.16008 0.16024 Eigenvalues --- 0.16080 0.16096 0.16173 0.16198 0.16418 Eigenvalues --- 0.16473 0.16778 0.17162 0.17324 0.17452 Eigenvalues --- 0.17759 0.18058 0.18073 0.18298 0.19981 Eigenvalues --- 0.20435 0.20674 0.21447 0.22043 0.22426 Eigenvalues --- 0.22601 0.23318 0.24030 0.24136 0.24389 Eigenvalues --- 0.24867 0.25081 0.25367 0.25434 0.25876 Eigenvalues --- 0.26186 0.26497 0.26747 0.26965 0.27417 Eigenvalues --- 0.27489 0.27991 0.28218 0.29356 0.29687 Eigenvalues --- 0.30324 0.30702 0.30821 0.31395 0.31470 Eigenvalues --- 0.31538 0.31565 0.31629 0.31775 0.31790 Eigenvalues --- 0.31927 0.31981 0.32153 0.32180 0.32407 Eigenvalues --- 0.32807 0.33266 0.33986 0.33996 0.33999 Eigenvalues --- 0.34092 0.34217 0.34227 0.34288 0.34325 Eigenvalues --- 0.34397 0.34407 0.35076 0.36387 0.37796 Eigenvalues --- 0.38625 0.39548 0.40630 0.40911 0.41552 Eigenvalues --- 0.42188 0.42211 0.42578 0.42957 0.43698 Eigenvalues --- 0.44119 0.44384 0.44653 0.45068 0.45663 Eigenvalues --- 0.45939 0.46577 0.47354 0.47691 0.48226 Eigenvalues --- 0.51948 0.52384 0.53341 0.55564 0.56416 Eigenvalues --- 0.56887 0.57407 0.57687 0.58008 0.58159 Eigenvalues --- 0.59175 0.59927 0.72990 0.93030 0.95326 Eigenvalues --- 0.98447 1.03593 1.69361 2.30725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-1.17362370D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.73D-06 SmlDif= 1.00D-05 RMS Error= 0.1064148383D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.26372 0.14133 -0.47955 -0.09131 0.16581 Iteration 1 RMS(Cart)= 0.00286808 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000674 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 ITry= 1 IFail=0 DXMaxC= 2.10D-02 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53453 -0.00003 0.00001 -0.00002 -0.00002 2.53452 R2 2.57880 0.00004 0.00009 -0.00002 0.00008 2.57888 R3 2.84718 0.00001 0.00003 0.00002 0.00005 2.84723 R4 2.89990 0.00007 -0.00008 -0.00003 -0.00010 2.89980 R5 2.06199 -0.00002 0.00000 -0.00002 -0.00002 2.06197 R6 2.70745 0.00008 -0.00053 -0.00004 -0.00057 2.70688 R7 2.66753 0.00015 0.00061 0.00009 0.00070 2.66824 R8 2.89860 0.00001 0.00012 0.00013 0.00025 2.89884 R9 2.07554 0.00001 0.00001 0.00001 0.00002 2.07556 R10 2.68319 -0.00009 -0.00018 -0.00007 -0.00025 2.68293 R11 2.85318 -0.00004 0.00006 -0.00002 0.00005 2.85323 R12 2.07511 -0.00002 0.00002 -0.00002 0.00000 2.07511 R13 2.69974 0.00001 -0.00014 0.00002 -0.00012 2.69963 R14 2.04912 0.00000 0.00001 0.00000 0.00001 2.04913 R15 2.69423 0.00006 0.00014 0.00003 0.00018 2.69441 R16 1.84076 -0.00004 0.00005 -0.00004 0.00000 1.84077 R17 1.83311 0.00001 -0.00001 -0.00001 -0.00002 1.83309 R18 2.51699 -0.00002 -0.00018 -0.00001 -0.00019 2.51680 R19 2.30261 0.00003 0.00008 0.00001 0.00009 2.30270 R20 2.72433 0.00008 -0.00022 0.00011 -0.00011 2.72422 R21 2.06067 0.00000 0.00001 -0.00001 0.00000 2.06068 R22 2.06562 -0.00001 0.00003 -0.00002 0.00001 2.06563 R23 2.06288 -0.00001 -0.00001 -0.00001 -0.00002 2.06286 R24 2.91742 0.00017 0.00001 -0.00005 -0.00004 2.91738 R25 2.06594 0.00000 -0.00001 0.00002 0.00001 2.06595 R26 2.69848 0.00002 0.00002 -0.00014 -0.00011 2.69837 R27 2.88406 0.00015 -0.00017 -0.00004 -0.00020 2.88386 R28 2.90236 -0.00001 -0.00001 0.00004 0.00003 2.90239 R29 2.07240 -0.00001 0.00002 -0.00002 -0.00001 2.07239 R30 2.69106 0.00007 -0.00010 0.00008 -0.00003 2.69103 R31 2.67770 0.00000 0.00008 -0.00007 0.00001 2.67772 R32 2.93740 -0.00005 0.00011 -0.00001 0.00010 2.93750 R33 2.08119 0.00001 0.00001 0.00002 0.00003 2.08122 R34 2.66941 -0.00004 -0.00006 -0.00006 -0.00012 2.66929 R35 2.92412 -0.00001 0.00002 -0.00004 -0.00002 2.92410 R36 2.07657 -0.00001 0.00001 -0.00001 -0.00001 2.07656 R37 2.67575 0.00002 -0.00006 0.00001 -0.00006 2.67569 R38 2.07267 -0.00003 0.00001 -0.00001 0.00000 2.07267 R39 2.70010 0.00008 0.00012 0.00007 0.00019 2.70029 R40 1.85949 0.00000 0.00000 0.00000 0.00000 1.85950 R41 1.83304 0.00001 0.00000 0.00001 0.00000 1.83304 R42 2.50783 0.00003 -0.00004 0.00006 0.00003 2.50786 R43 2.30999 -0.00009 0.00004 -0.00002 0.00002 2.31001 R44 7.05942 0.00001 -0.00092 -0.00037 -0.00128 7.05814 R45 2.73986 -0.00006 0.00017 -0.00008 0.00009 2.73995 R46 2.06423 0.00001 -0.00002 0.00001 0.00000 2.06423 R47 2.06263 0.00000 -0.00002 0.00000 -0.00001 2.06261 R48 2.05681 0.00000 -0.00001 0.00001 0.00000 2.05680 R49 2.90388 0.00002 0.00000 -0.00008 -0.00008 2.90380 R50 2.07674 0.00000 0.00003 0.00002 0.00005 2.07679 R51 2.70263 0.00004 -0.00029 0.00004 -0.00026 2.70237 R52 2.89692 -0.00003 0.00013 0.00000 0.00013 2.89705 R53 2.92472 0.00000 0.00002 0.00004 0.00006 2.92478 R54 2.06769 -0.00001 -0.00003 -0.00001 -0.00005 2.06765 R55 2.69757 -0.00007 0.00050 -0.00004 0.00046 2.69803 R56 2.66019 0.00007 -0.00028 0.00005 -0.00023 2.65995 R57 2.89822 -0.00001 -0.00005 0.00000 -0.00004 2.89818 R58 2.07565 -0.00001 0.00004 -0.00002 0.00002 2.07567 R59 2.68132 -0.00002 0.00001 -0.00001 0.00001 2.68133 R60 2.97175 -0.00001 0.00009 0.00000 0.00009 2.97183 R61 2.06498 -0.00001 0.00001 0.00001 0.00002 2.06500 R62 2.70245 0.00006 -0.00002 0.00007 0.00004 2.70250 R63 2.05380 0.00000 -0.00002 0.00000 -0.00002 2.05378 R64 1.83255 0.00003 -0.00012 0.00001 -0.00011 1.83244 R65 1.83866 -0.00002 0.00007 -0.00002 0.00005 1.83871 R66 1.84054 0.00002 0.00006 0.00003 0.00008 1.84062 R67 2.51289 0.00001 0.00003 0.00003 0.00006 2.51294 R68 2.30607 -0.00001 -0.00004 -0.00002 -0.00006 2.30601 R69 2.72932 0.00009 -0.00010 0.00010 0.00000 2.72932 R70 2.06005 -0.00001 0.00000 -0.00001 -0.00001 2.06005 R71 2.06240 -0.00001 0.00006 -0.00003 0.00003 2.06243 R72 2.06066 0.00000 -0.00001 0.00001 -0.00001 2.06066 A1 2.17345 0.00003 -0.00021 0.00002 -0.00019 2.17326 A2 2.18152 -0.00003 0.00046 0.00005 0.00050 2.18202 A3 1.90602 0.00000 -0.00020 -0.00014 -0.00034 1.90568 A4 1.96014 -0.00003 0.00014 -0.00003 0.00011 1.96025 A5 1.93148 -0.00003 0.00020 0.00006 0.00026 1.93174 A6 1.94109 0.00011 -0.00016 -0.00006 -0.00022 1.94087 A7 1.91002 -0.00002 0.00018 -0.00005 0.00013 1.91015 A8 1.95447 -0.00008 -0.00038 -0.00008 -0.00045 1.95402 A9 1.75647 0.00006 0.00002 0.00017 0.00019 1.75666 A10 1.90084 0.00003 -0.00027 0.00009 -0.00018 1.90066 A11 1.89956 -0.00003 0.00010 -0.00010 -0.00001 1.89955 A12 1.93562 0.00006 0.00011 0.00002 0.00013 1.93575 A13 1.89059 0.00000 -0.00009 -0.00001 -0.00011 1.89049 A14 1.88233 -0.00006 0.00003 -0.00005 -0.00001 1.88232 A15 1.95370 0.00001 0.00011 0.00006 0.00017 1.95387 A16 1.89441 0.00001 -0.00014 0.00010 -0.00004 1.89437 A17 1.88599 -0.00001 -0.00003 0.00002 -0.00001 1.88598 A18 1.83918 0.00004 -0.00008 0.00016 0.00008 1.83927 A19 1.90842 0.00002 -0.00004 -0.00002 -0.00006 1.90836 A20 1.99019 -0.00004 0.00010 0.00000 0.00010 1.99030 A21 1.94134 -0.00002 0.00017 -0.00025 -0.00008 1.94127 A22 2.08939 0.00001 -0.00007 0.00001 -0.00006 2.08933 A23 2.09200 0.00001 -0.00002 0.00002 0.00000 2.09200 A24 2.09363 -0.00001 0.00008 -0.00007 0.00001 2.09364 A25 2.08514 0.00000 0.00016 0.00007 0.00023 2.08536 A26 2.13593 0.00007 -0.00097 -0.00011 -0.00108 2.13486 A27 1.89865 0.00005 0.00018 0.00012 0.00030 1.89896 A28 1.89560 0.00000 0.00007 0.00000 0.00007 1.89567 A29 2.11518 0.00001 0.00038 0.00006 0.00044 2.11562 A30 2.07334 -0.00005 -0.00019 -0.00015 -0.00035 2.07299 A31 2.09297 0.00003 -0.00014 0.00008 -0.00006 2.09291 A32 2.15241 -0.00002 0.00057 -0.00006 0.00051 2.15292 A33 1.84241 0.00000 0.00013 -0.00003 0.00010 1.84251 A34 1.91391 -0.00002 -0.00024 0.00001 -0.00022 1.91369 A35 1.94795 -0.00001 0.00012 -0.00006 0.00007 1.94801 A36 1.91032 0.00001 -0.00013 0.00006 -0.00007 1.91025 A37 1.92417 0.00000 0.00004 0.00000 0.00004 1.92421 A38 1.92333 0.00001 0.00006 0.00002 0.00008 1.92342 A39 1.91751 -0.00008 0.00001 -0.00002 -0.00001 1.91750 A40 1.89289 0.00001 -0.00002 0.00003 0.00001 1.89289 A41 1.93973 0.00017 -0.00010 -0.00024 -0.00034 1.93938 A42 1.93711 0.00000 0.00000 0.00009 0.00009 1.93720 A43 1.91577 -0.00010 0.00007 -0.00001 0.00006 1.91583 A44 1.86024 -0.00001 0.00005 0.00015 0.00020 1.86044 A45 1.89588 0.00001 -0.00006 0.00005 -0.00001 1.89587 A46 1.95824 -0.00006 -0.00006 -0.00001 -0.00007 1.95818 A47 1.94097 -0.00004 0.00008 -0.00004 0.00004 1.94101 A48 1.90060 0.00004 0.00007 0.00000 0.00007 1.90068 A49 1.83953 0.00001 0.00001 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0.00132 0.00030 0.00162 -0.24577 D175 -0.17162 -0.00002 0.00113 0.00009 0.00123 -0.17039 D176 1.86735 -0.00001 0.00090 0.00022 0.00112 1.86847 D177 -2.29557 0.00001 0.00117 0.00027 0.00144 -2.29413 D178 1.64165 0.00003 0.00032 0.00096 0.00128 1.64293 D179 -0.52806 0.00002 0.00029 0.00101 0.00130 -0.52676 D180 -2.61113 0.00003 0.00017 0.00103 0.00121 -2.60993 D181 0.12377 0.00002 0.00093 0.00037 0.00130 0.12507 D182 -2.94934 0.00001 0.00082 0.00024 0.00107 -2.94828 D183 -1.46378 -0.00003 -0.00033 -0.00143 -0.00176 -1.46554 D184 0.67477 -0.00003 -0.00048 -0.00147 -0.00195 0.67282 D185 2.74956 -0.00002 -0.00050 -0.00138 -0.00188 2.74768 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.020962 0.001800 NO RMS Displacement 0.002870 0.001200 NO Predicted change in Energy=-2.167892D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:44:02 2014, MaxMem= 1048576000 cpu: 2.0 (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 -4.015742 0.289970 1.697152 2 6 0 -3.102848 -0.926179 -0.180599 3 6 0 -4.076522 -0.079370 -1.011012 4 6 0 -5.432798 -0.036835 -0.295564 5 6 0 -5.215039 0.447643 1.117782 6 1 0 -4.217264 -0.558104 -1.989455 7 1 0 -6.076797 0.674984 -0.828855 8 1 0 -5.981555 1.032661 1.613790 9 1 0 -3.407559 -1.972420 -0.124664 10 8 0 -2.973683 -0.395711 1.143694 11 8 0 -1.777839 -0.786461 -0.648030 12 8 0 -3.608219 1.255114 -1.135625 13 1 0 -2.878029 1.272702 -1.780115 14 8 0 -5.948678 -1.366211 -0.381989 15 1 0 -6.795629 -1.400934 0.089626 16 6 0 -3.517439 1.076915 2.881433 17 8 0 -4.248766 1.196098 3.988109 18 8 0 -2.453445 1.663765 2.790010 19 6 0 -5.368280 0.341009 4.294228 20 1 0 -5.339850 0.197237 5.374797 21 1 0 -6.299711 0.842029 4.018093 22 1 0 -5.291463 -0.620444 3.783013 23 6 0 -0.067369 -0.820778 -2.229018 24 6 0 1.008570 -1.205661 -0.088793 25 6 0 0.846718 -2.674266 -0.508225 26 6 0 -0.595247 -2.934353 -1.027299 27 6 0 -1.221147 -1.655033 -1.632226 28 1 0 0.535871 -1.443821 -2.894692 29 1 0 1.002054 -3.289471 0.391962 30 1 0 -0.493588 -3.667614 -1.839399 31 1 0 -1.965566 -1.917850 -2.393645 32 1 0 0.323144 -1.001247 0.742515 33 8 0 0.721215 -0.306818 -1.155273 34 8 0 2.306252 -0.958974 0.424062 35 8 0 1.742171 -3.023523 -1.543320 36 1 0 2.659048 -2.979305 -1.188857 37 8 0 -1.476415 -3.388264 -0.016202 38 1 0 -1.242586 -4.302342 0.208945 39 6 0 -0.600814 0.386648 -2.994819 40 8 0 -0.574193 0.166063 -4.303187 41 8 0 -1.032546 1.405224 -2.474835 42 6 0 -1.103345 1.212196 -5.156338 43 1 0 -2.164127 1.366936 -4.946548 44 1 0 -0.554259 2.140505 -4.988732 45 1 0 -0.958613 0.850256 -6.172554 46 6 0 3.882844 0.806374 0.727318 47 6 0 5.981099 -0.295992 0.897267 48 6 0 5.772946 -0.561268 -0.613284 49 6 0 4.363039 -1.101107 -0.883144 50 6 0 3.252759 -0.159676 -0.288044 51 1 0 4.447594 1.566685 0.169861 52 1 0 6.504654 -1.316053 -0.931691 53 1 0 4.237481 -1.179024 -1.965855 54 1 0 2.761973 0.401111 -1.079126 55 1 0 6.313585 -1.204170 1.408963 56 8 0 4.768970 0.057781 1.563608 57 8 0 6.946726 0.724181 0.987335 58 1 0 7.319147 0.733849 1.882601 59 8 0 5.901054 0.626145 -1.379383 60 1 0 6.707145 1.074493 -1.069641 61 8 0 4.246270 -2.429918 -0.367575 62 1 0 3.872406 -2.347058 0.528005 63 6 0 2.822445 1.558540 1.539755 64 8 0 3.120196 2.129359 2.703309 65 8 0 1.696783 1.707702 1.092827 66 6 0 4.449587 2.243422 3.256206 67 1 0 4.715443 1.326800 3.782995 68 1 0 5.188178 2.459067 2.482180 69 1 0 4.384420 3.078720 3.954144 70 19 0 -0.885733 1.670592 0.500977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1325058 0.0566148 0.0482463 Leave Link 202 at Thu Oct 23 02:44:02 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 5885.3118249270 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 23 02:44:02 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= 9.82D-04 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= 647 648 648 648 648 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:44:04 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:44:04 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_input0081-185347/Gau-62841.chk" B after Tr= 0.000444 -0.000555 0.000551 Rot= 1.000000 -0.000078 0.000012 -0.000008 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= -2771.83147460423 Leave Link 401 at Thu Oct 23 02:44:16 2014, MaxMem= 1048576000 cpu: 91.4 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00537643192 DIIS: error= 9.52D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00537643192 IErMin= 1 ErrMin= 9.52D-05 ErrMax= 9.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-05 BMatP= 2.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.03D-03 OVMax= 9.33D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 E= -2772.00541545154 Delta-E= -0.000039019629 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00541545154 IErMin= 2 ErrMin= 1.53D-05 ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-07 BMatP= 2.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-01 0.106D+01 Coeff: -0.622D-01 0.106D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=1.13D-04 DE=-3.90D-05 OVMax= 2.92D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 1.07D+00 E= -2772.00541560228 Delta-E= -0.000000150732 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00541560228 IErMin= 3 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-07 BMatP= 4.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-01 0.612D+00 0.435D+00 Coeff: -0.475D-01 0.612D+00 0.435D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=9.56D-05 DE=-1.51D-07 OVMax= 2.68D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.70D-07 CP: 1.00D+00 1.09D+00 4.83D-01 E= -2772.00541601075 Delta-E= -0.000000408476 Rises=F Damp=F DIIS: error= 4.66D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00541601075 IErMin= 4 ErrMin= 4.66D-06 ErrMax= 4.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-08 BMatP= 4.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-01 0.199D+00 0.248D+00 0.570D+00 Coeff: -0.173D-01 0.199D+00 0.248D+00 0.570D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=3.83D-07 MaxDP=4.18D-05 DE=-4.08D-07 OVMax= 1.08D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.67D-07 CP: 1.00D+00 1.09D+00 5.42D-01 6.31D-01 E= -2772.00541604440 Delta-E= -0.000000033644 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00541604440 IErMin= 5 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-09 BMatP= 4.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-02 0.645D-01 0.111D+00 0.358D+00 0.472D+00 Coeff: -0.604D-02 0.645D-01 0.111D+00 0.358D+00 0.472D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=1.31D-05 DE=-3.36D-08 OVMax= 3.18D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.09D-08 CP: 1.00D+00 1.09D+00 5.48D-01 7.28D-01 6.15D-01 E= -2772.00541605119 Delta-E= -0.000000006788 Rises=F Damp=F DIIS: error= 3.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00541605119 IErMin= 6 ErrMin= 3.92D-07 ErrMax= 3.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-10 BMatP= 7.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-03 0.257D-02 0.212D-01 0.107D+00 0.251D+00 0.619D+00 Coeff: -0.541D-03 0.257D-02 0.212D-01 0.107D+00 0.251D+00 0.619D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.09D-08 MaxDP=4.08D-06 DE=-6.79D-09 OVMax= 6.74D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.74D-08 CP: 1.00D+00 1.09D+00 5.53D-01 7.40D-01 6.62D-01 CP: 7.03D-01 E= -2772.00541605168 Delta-E= -0.000000000491 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00541605168 IErMin= 7 ErrMin= 1.95D-07 ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 5.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D-03-0.655D-02-0.502D-03 0.226D-01 0.975D-01 0.376D+00 Coeff-Com: 0.511D+00 Coeff: 0.382D-03-0.655D-02-0.502D-03 0.226D-01 0.975D-01 0.376D+00 Coeff: 0.511D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=2.10D-06 DE=-4.91D-10 OVMax= 3.03D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 1.09D+00 5.54D-01 7.41D-01 6.81D-01 CP: 7.56D-01 6.07D-01 E= -2772.00541605156 Delta-E= 0.000000000113 Rises=F Damp=F DIIS: error= 8.26D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2772.00541605168 IErMin= 8 ErrMin= 8.26D-08 ErrMax= 8.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-03-0.466D-02-0.320D-02 0.360D-03 0.283D-01 0.156D+00 Coeff-Com: 0.318D+00 0.504D+00 Coeff: 0.320D-03-0.466D-02-0.320D-02 0.360D-03 0.283D-01 0.156D+00 Coeff: 0.318D+00 0.504D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.22D-09 MaxDP=5.93D-07 DE= 1.13D-10 OVMax= 9.59D-07 SCF Done: E(RB3LYP) = -2772.00541605 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0072 KE= 2.752192275162D+03 PE=-1.825298606256D+04 EE= 6.843476546421D+03 Leave Link 502 at Thu Oct 23 02:46:20 2014, MaxMem= 1048576000 cpu: 989.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:46:20 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 Thu Oct 23 02:46:20 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 02:47:10 2014, MaxMem= 1048576000 cpu: 399.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.50253068D-01-3.14667202D-01 2.24424682D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030140 -0.000029665 -0.000066365 2 6 0.000237594 0.000024529 -0.000015613 3 6 -0.000088842 0.000018270 0.000107967 4 6 0.000058506 0.000079966 0.000004627 5 6 0.000003665 0.000020021 0.000017710 6 1 -0.000008578 -0.000017701 0.000007704 7 1 0.000007881 -0.000023958 -0.000010511 8 1 -0.000009501 -0.000008327 -0.000008324 9 1 -0.000009536 0.000017196 0.000011431 10 8 -0.000000600 0.000015427 0.000141631 11 8 -0.000285829 -0.000162266 -0.000215474 12 8 -0.000073531 -0.000005149 -0.000103331 13 1 -0.000020959 0.000015507 0.000068279 14 8 -0.000056249 -0.000012214 -0.000060713 15 1 0.000016035 -0.000013247 0.000058636 16 6 0.000044270 -0.000040074 0.000069059 17 8 0.000007669 0.000132864 -0.000035897 18 8 -0.000021724 -0.000012839 -0.000005978 19 6 -0.000066668 -0.000096316 0.000030881 20 1 0.000012854 -0.000011432 -0.000000453 21 1 0.000011754 -0.000003725 -0.000014339 22 1 0.000009807 0.000001953 0.000002772 23 6 -0.000026157 -0.000072182 0.000057428 24 6 0.000034023 0.000014311 0.000075224 25 6 -0.000025629 -0.000020339 -0.000002356 26 6 0.000042348 0.000029544 -0.000034463 27 6 0.000077967 -0.000049888 0.000061259 28 1 0.000003219 0.000012363 -0.000014437 29 1 -0.000000940 -0.000000384 0.000005920 30 1 0.000002717 0.000002648 0.000008056 31 1 0.000050641 0.000006229 0.000004554 32 1 0.000004427 -0.000007323 -0.000005040 33 8 0.000007615 -0.000057324 -0.000099142 34 8 -0.000031280 -0.000038131 -0.000014746 35 8 -0.000017152 0.000013271 0.000006523 36 1 0.000007420 -0.000001907 -0.000019304 37 8 -0.000015512 -0.000029254 0.000011214 38 1 0.000004816 -0.000005467 0.000007735 39 6 0.000667266 0.000442013 0.000114465 40 8 -0.000517047 -0.000131699 -0.000057808 41 8 -0.000011714 -0.000055137 -0.000140739 42 6 0.000097154 -0.000062709 0.000059569 43 1 -0.000014613 0.000001634 -0.000008035 44 1 -0.000010780 0.000006914 -0.000004361 45 1 -0.000005869 0.000008516 -0.000007238 46 6 -0.000144619 0.000050258 -0.000049330 47 6 -0.000265959 -0.000032428 0.000091646 48 6 0.000055692 0.000008167 -0.000038032 49 6 -0.000023553 0.000052060 -0.000022399 50 6 0.000071117 0.000044815 0.000014472 51 1 -0.000001518 -0.000002457 0.000002793 52 1 0.000005239 0.000016365 0.000014126 53 1 -0.000029000 0.000002803 0.000009176 54 1 0.000000338 -0.000000705 -0.000006892 55 1 0.000016309 -0.000008518 -0.000019977 56 8 0.000219243 -0.000074079 -0.000036648 57 8 0.000052904 0.000097085 -0.000103356 58 1 0.000020298 -0.000009446 0.000085497 59 8 0.000014872 -0.000007805 0.000045551 60 1 -0.000032813 -0.000011903 -0.000029086 61 8 0.000047827 -0.000047430 0.000038091 62 1 -0.000026189 0.000001306 -0.000012285 63 6 0.000106519 0.000022604 -0.000008588 64 8 -0.000101872 -0.000069668 0.000007218 65 8 0.000006669 -0.000000639 -0.000005903 66 6 0.000126305 0.000037992 -0.000003569 67 1 -0.000032450 0.000009914 0.000017935 68 1 -0.000021320 -0.000004508 0.000008640 69 1 0.000002030 0.000007209 -0.000001852 70 19 -0.000126869 0.000024486 0.000014796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667266 RMS 0.000089122 Leave Link 716 at Thu Oct 23 02:47:10 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000264567 RMS 0.000051031 Search for a local minimum. Step number 72 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .51031D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 71 72 DE= -3.21D-06 DEPred=-2.17D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 4.7299D+00 7.9089D-02 Trust test= 1.48D+00 RLast= 2.64D-02 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 0 1 0 1 1 1 1 1 1 1 0 0 ITU= 1 1 1 1 0 1 1 1 0 0 -1 1 0 1 0 0 -1 0 1 1 ITU= 1 1 1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00130 0.00213 0.00237 0.00323 0.00368 Eigenvalues --- 0.00396 0.00547 0.00558 0.00619 0.00703 Eigenvalues --- 0.00818 0.00893 0.00944 0.01021 0.01279 Eigenvalues --- 0.01323 0.01464 0.01514 0.01572 0.01585 Eigenvalues --- 0.01638 0.01728 0.01846 0.01883 0.02025 Eigenvalues --- 0.02340 0.02399 0.02476 0.02797 0.02978 Eigenvalues --- 0.03317 0.03389 0.03630 0.03891 0.04159 Eigenvalues --- 0.04333 0.04428 0.04528 0.04607 0.04703 Eigenvalues --- 0.04775 0.04955 0.05009 0.05083 0.05141 Eigenvalues --- 0.05284 0.05397 0.05549 0.05764 0.05935 Eigenvalues --- 0.06026 0.06141 0.06151 0.06395 0.06466 Eigenvalues --- 0.06533 0.06678 0.06791 0.06942 0.07175 Eigenvalues --- 0.07236 0.07286 0.07497 0.07616 0.07675 Eigenvalues --- 0.07709 0.08217 0.08525 0.08852 0.09163 Eigenvalues --- 0.09742 0.09885 0.10095 0.10257 0.10368 Eigenvalues --- 0.10391 0.10582 0.10734 0.10815 0.10946 Eigenvalues --- 0.11248 0.12312 0.12648 0.13236 0.14531 Eigenvalues --- 0.14994 0.15119 0.15376 0.15614 0.15780 Eigenvalues --- 0.15893 0.15963 0.15989 0.16005 0.16023 Eigenvalues --- 0.16050 0.16078 0.16168 0.16222 0.16406 Eigenvalues --- 0.16441 0.16810 0.17195 0.17286 0.17446 Eigenvalues --- 0.17783 0.18025 0.18106 0.18300 0.19989 Eigenvalues --- 0.20452 0.20692 0.21332 0.22252 0.22463 Eigenvalues --- 0.22620 0.23403 0.24048 0.24169 0.24370 Eigenvalues --- 0.24884 0.25084 0.25308 0.25465 0.25931 Eigenvalues --- 0.26227 0.26453 0.26636 0.26962 0.27417 Eigenvalues --- 0.27586 0.28011 0.28112 0.29338 0.29532 Eigenvalues --- 0.30326 0.30705 0.30893 0.31358 0.31473 Eigenvalues --- 0.31510 0.31556 0.31634 0.31777 0.31794 Eigenvalues --- 0.31925 0.31964 0.32156 0.32184 0.32286 Eigenvalues --- 0.32872 0.33776 0.33979 0.33998 0.34026 Eigenvalues --- 0.34119 0.34217 0.34281 0.34309 0.34398 Eigenvalues --- 0.34400 0.34475 0.35119 0.36416 0.37802 Eigenvalues --- 0.38991 0.40556 0.40739 0.41113 0.41880 Eigenvalues --- 0.42178 0.42564 0.42909 0.43624 0.43769 Eigenvalues --- 0.44132 0.44620 0.44719 0.45078 0.45699 Eigenvalues --- 0.45966 0.47355 0.47697 0.47788 0.48884 Eigenvalues --- 0.52019 0.52903 0.53233 0.55850 0.56540 Eigenvalues --- 0.56917 0.57416 0.57682 0.58038 0.58162 Eigenvalues --- 0.59738 0.60302 0.74085 0.90735 0.95303 Eigenvalues --- 0.97988 1.00640 1.67429 2.30371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-1.52796561D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.47D-06 SmlDif= 1.00D-05 RMS Error= 0.1413768184D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 2.02425 -0.49467 -0.89074 0.23294 0.12823 Iteration 1 RMS(Cart)= 0.00464487 RMS(Int)= 0.00001343 Iteration 2 RMS(Cart)= 0.00002397 RMS(Int)= 0.00000878 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000878 ITry= 1 IFail=0 DXMaxC= 4.45D-02 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53452 -0.00002 -0.00002 -0.00002 -0.00004 2.53448 R2 2.57888 0.00004 0.00015 0.00005 0.00020 2.57908 R3 2.84723 0.00002 0.00007 0.00005 0.00013 2.84736 R4 2.89980 0.00012 -0.00010 0.00006 -0.00004 2.89975 R5 2.06197 -0.00001 -0.00006 0.00002 -0.00004 2.06192 R6 2.70688 0.00015 -0.00086 0.00003 -0.00083 2.70605 R7 2.66824 0.00003 0.00105 -0.00009 0.00096 2.66920 R8 2.89884 -0.00004 0.00030 -0.00009 0.00021 2.89906 R9 2.07556 0.00000 0.00004 -0.00003 0.00002 2.07557 R10 2.68293 -0.00001 -0.00049 0.00015 -0.00034 2.68260 R11 2.85323 -0.00005 0.00003 0.00000 0.00003 2.85326 R12 2.07511 -0.00001 0.00001 0.00000 0.00000 2.07511 R13 2.69963 0.00003 -0.00021 0.00004 -0.00017 2.69946 R14 2.04913 0.00000 0.00002 -0.00001 0.00001 2.04914 R15 2.69441 0.00004 0.00022 0.00001 0.00023 2.69464 R16 1.84077 -0.00006 0.00001 -0.00009 -0.00008 1.84069 R17 1.83309 0.00001 -0.00003 0.00002 -0.00001 1.83307 R18 2.51680 0.00000 -0.00035 0.00005 -0.00030 2.51650 R19 2.30270 -0.00002 0.00016 -0.00004 0.00011 2.30282 R20 2.72422 0.00009 -0.00014 0.00009 -0.00005 2.72417 R21 2.06068 0.00000 0.00001 -0.00003 -0.00001 2.06066 R22 2.06563 -0.00001 0.00002 0.00000 0.00002 2.06565 R23 2.06286 0.00000 -0.00003 0.00001 -0.00002 2.06284 R24 2.91738 0.00018 -0.00010 0.00015 0.00006 2.91743 R25 2.06595 0.00000 0.00000 0.00003 0.00002 2.06597 R26 2.69837 0.00003 -0.00012 -0.00017 -0.00029 2.69808 R27 2.88386 0.00017 -0.00022 0.00003 -0.00019 2.88367 R28 2.90239 -0.00002 -0.00001 -0.00003 -0.00004 2.90235 R29 2.07239 -0.00001 0.00000 0.00000 0.00000 2.07239 R30 2.69103 0.00009 -0.00002 -0.00001 -0.00002 2.69101 R31 2.67772 0.00004 0.00003 -0.00001 0.00002 2.67774 R32 2.93750 -0.00006 0.00012 0.00000 0.00012 2.93762 R33 2.08122 0.00001 0.00006 -0.00001 0.00005 2.08127 R34 2.66929 0.00000 -0.00022 0.00005 -0.00018 2.66912 R35 2.92410 0.00001 0.00009 -0.00008 0.00001 2.92411 R36 2.07656 -0.00001 -0.00001 0.00000 -0.00002 2.07654 R37 2.67569 0.00003 -0.00009 0.00005 -0.00005 2.67564 R38 2.07267 -0.00004 0.00001 -0.00001 -0.00001 2.07266 R39 2.70029 0.00004 0.00038 0.00005 0.00043 2.70072 R40 1.85950 0.00000 0.00000 -0.00003 -0.00003 1.85947 R41 1.83304 0.00001 0.00000 0.00000 0.00000 1.83304 R42 2.50786 0.00004 0.00008 0.00007 0.00015 2.50801 R43 2.31001 -0.00010 0.00000 -0.00005 -0.00004 2.30997 R44 7.05814 0.00003 -0.00287 -0.00124 -0.00411 7.05403 R45 2.73995 -0.00008 0.00012 -0.00008 0.00003 2.73998 R46 2.06423 0.00001 0.00000 0.00002 0.00002 2.06425 R47 2.06261 0.00000 -0.00002 0.00000 -0.00001 2.06260 R48 2.05680 0.00000 -0.00001 0.00001 0.00000 2.05680 R49 2.90380 0.00002 -0.00015 -0.00006 -0.00021 2.90359 R50 2.07679 -0.00001 0.00006 -0.00001 0.00005 2.07684 R51 2.70237 0.00009 -0.00038 0.00003 -0.00035 2.70202 R52 2.89705 -0.00006 0.00018 -0.00003 0.00015 2.89721 R53 2.92478 -0.00002 0.00009 0.00000 0.00010 2.92488 R54 2.06765 0.00001 -0.00007 0.00001 -0.00006 2.06758 R55 2.69803 -0.00016 0.00066 -0.00014 0.00051 2.69854 R56 2.65995 0.00011 -0.00033 0.00011 -0.00022 2.65973 R57 2.89818 0.00000 -0.00007 -0.00002 -0.00009 2.89810 R58 2.07567 -0.00001 0.00004 -0.00001 0.00004 2.07571 R59 2.68133 -0.00003 -0.00002 -0.00006 -0.00008 2.68125 R60 2.97183 -0.00001 0.00007 -0.00010 -0.00003 2.97180 R61 2.06500 -0.00001 0.00002 0.00000 0.00002 2.06502 R62 2.70250 0.00006 0.00013 0.00000 0.00013 2.70262 R63 2.05378 0.00000 -0.00006 -0.00001 -0.00007 2.05371 R64 1.83244 0.00009 -0.00017 0.00007 -0.00010 1.83235 R65 1.83871 -0.00004 0.00008 -0.00004 0.00004 1.83875 R66 1.84062 0.00000 0.00013 0.00001 0.00015 1.84077 R67 2.51294 0.00001 0.00000 0.00002 0.00002 2.51297 R68 2.30601 -0.00001 -0.00007 0.00001 -0.00006 2.30596 R69 2.72932 0.00008 0.00003 0.00006 0.00009 2.72941 R70 2.06005 0.00000 -0.00001 0.00001 0.00000 2.06005 R71 2.06243 -0.00002 0.00004 -0.00004 0.00000 2.06244 R72 2.06066 0.00000 -0.00002 0.00000 -0.00002 2.06064 A1 2.17326 0.00004 -0.00025 -0.00002 -0.00028 2.17298 A2 2.18202 -0.00010 0.00075 0.00007 0.00082 2.18284 A3 1.90568 0.00006 -0.00044 0.00004 -0.00039 1.90529 A4 1.96025 -0.00005 0.00025 -0.00003 0.00022 1.96047 A5 1.93174 -0.00005 0.00045 0.00000 0.00044 1.93219 A6 1.94087 0.00017 -0.00044 0.00008 -0.00036 1.94051 A7 1.91015 0.00000 0.00018 0.00002 0.00020 1.91035 A8 1.95402 -0.00009 -0.00063 0.00002 -0.00061 1.95341 A9 1.75666 0.00002 0.00021 -0.00009 0.00012 1.75678 A10 1.90066 0.00005 -0.00025 -0.00001 -0.00026 1.90040 A11 1.89955 -0.00004 -0.00001 -0.00001 -0.00002 1.89953 A12 1.93575 0.00007 0.00023 0.00000 0.00022 1.93597 A13 1.89049 0.00000 -0.00022 0.00008 -0.00014 1.89034 A14 1.88232 -0.00008 -0.00004 0.00004 -0.00001 1.88231 A15 1.95387 0.00001 0.00027 -0.00008 0.00019 1.95406 A16 1.89437 0.00001 -0.00008 -0.00011 -0.00019 1.89419 A17 1.88598 -0.00001 -0.00001 -0.00004 -0.00004 1.88594 A18 1.83927 0.00003 0.00003 0.00010 0.00013 1.83940 A19 1.90836 0.00002 -0.00002 -0.00004 -0.00006 1.90830 A20 1.99030 -0.00003 0.00010 -0.00001 0.00010 1.99039 A21 1.94127 -0.00001 -0.00003 0.00009 0.00005 1.94132 A22 2.08933 0.00002 -0.00010 0.00003 -0.00007 2.08926 A23 2.09200 0.00001 0.00001 0.00009 0.00010 2.09210 A24 2.09364 -0.00002 0.00005 -0.00010 -0.00006 2.09358 A25 2.08536 -0.00003 0.00029 -0.00004 0.00025 2.08562 A26 2.13486 0.00020 -0.00129 0.00017 -0.00111 2.13374 A27 1.89896 0.00004 0.00025 0.00034 0.00059 1.89955 A28 1.89567 -0.00001 0.00004 0.00010 0.00014 1.89581 A29 2.11562 -0.00007 0.00059 -0.00011 0.00047 2.11609 A30 2.07299 0.00002 -0.00045 0.00012 -0.00034 2.07266 A31 2.09291 0.00004 -0.00007 -0.00001 -0.00008 2.09284 A32 2.15292 -0.00011 0.00060 -0.00023 0.00037 2.15329 A33 1.84251 0.00000 0.00022 -0.00022 0.00000 1.84251 A34 1.91369 -0.00001 -0.00043 0.00021 -0.00022 1.91347 A35 1.94801 -0.00002 0.00004 -0.00003 0.00002 1.94803 A36 1.91025 0.00002 -0.00007 0.00003 -0.00004 1.91021 A37 1.92421 0.00000 0.00009 -0.00003 0.00006 1.92427 A38 1.92342 0.00000 0.00015 0.00003 0.00017 1.92359 A39 1.91750 -0.00008 -0.00001 -0.00005 -0.00006 1.91744 A40 1.89289 0.00003 0.00006 0.00024 0.00030 1.89319 A41 1.93938 0.00016 -0.00036 -0.00030 -0.00066 1.93872 A42 1.93720 -0.00002 0.00010 0.00009 0.00019 1.93739 A43 1.91583 -0.00009 0.00005 -0.00003 0.00002 1.91586 A44 1.86044 0.00000 0.00016 0.00005 0.00021 1.86065 A45 1.89587 0.00003 -0.00007 0.00017 0.00010 1.89597 A46 1.95818 -0.00008 -0.00014 -0.00017 -0.00031 1.95787 A47 1.94101 -0.00009 0.00000 -0.00006 -0.00006 1.94095 A48 1.90068 0.00003 0.00007 0.00004 0.00011 1.90079 A49 1.83960 0.00002 0.00013 0.00015 0.00028 1.83988 A50 1.92407 0.00010 0.00002 -0.00010 -0.00008 1.92399 A51 1.92723 0.00007 -0.00029 -0.00001 -0.00030 1.92693 A52 1.87136 0.00000 0.00010 -0.00002 0.00008 1.87144 A53 1.94953 -0.00003 0.00022 -0.00002 0.00019 1.94972 A54 1.88632 -0.00002 -0.00012 0.00002 -0.00010 1.88622 A55 1.87757 -0.00004 -0.00007 -0.00002 -0.00009 1.87749 A56 1.95134 0.00002 0.00014 0.00005 0.00019 1.95154 A57 1.94704 0.00006 -0.00007 -0.00002 -0.00009 1.94695 A58 1.84690 -0.00004 -0.00003 0.00005 0.00002 1.84693 A59 1.97412 0.00000 -0.00010 0.00002 -0.00007 1.97405 A60 1.87570 0.00000 0.00012 -0.00007 0.00005 1.87575 A61 1.86762 -0.00003 0.00006 -0.00005 0.00001 1.86763 A62 1.95131 0.00001 0.00002 0.00006 0.00009 1.95139 A63 1.80230 0.00016 0.00004 0.00006 0.00010 1.80240 A64 1.97330 -0.00002 -0.00011 -0.00004 -0.00015 1.97316 A65 1.93924 -0.00005 -0.00012 0.00002 -0.00010 1.93914 A66 1.87088 -0.00010 0.00017 0.00011 0.00028 1.87116 A67 1.94805 0.00002 -0.00016 -0.00009 -0.00025 1.94780 A68 1.92604 0.00000 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-0.00002 0.00155 -0.00064 0.00091 -0.16948 D176 1.86847 -0.00001 0.00125 -0.00068 0.00058 1.86905 D177 -2.29413 0.00000 0.00175 -0.00057 0.00118 -2.29295 D178 1.64293 0.00002 0.00223 0.00093 0.00316 1.64609 D179 -0.52676 0.00001 0.00231 0.00113 0.00343 -0.52333 D180 -2.60993 0.00002 0.00219 0.00111 0.00330 -2.60662 D181 0.12507 0.00000 0.00242 -0.00054 0.00188 0.12695 D182 -2.94828 0.00000 0.00197 -0.00051 0.00146 -2.94682 D183 -1.46554 -0.00004 -0.00258 0.00026 -0.00232 -1.46786 D184 0.67282 -0.00002 -0.00288 0.00039 -0.00249 0.67033 D185 2.74768 -0.00002 -0.00278 0.00039 -0.00239 2.74528 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.044531 0.001800 NO RMS Displacement 0.004648 0.001200 NO Predicted change in Energy=-3.814992D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:47:11 2014, MaxMem= 1048576000 cpu: 2.0 (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 -4.016832 0.290579 1.695426 2 6 0 -3.102251 -0.926355 -0.180849 3 6 0 -4.074689 -0.079517 -1.012634 4 6 0 -5.431827 -0.036845 -0.298586 5 6 0 -5.215385 0.448573 1.114657 6 1 0 -4.214517 -0.558587 -1.991053 7 1 0 -6.075323 0.674665 -0.832899 8 1 0 -5.982073 1.034593 1.609231 9 1 0 -3.406311 -1.972825 -0.126111 10 8 0 -2.974925 -0.396780 1.143504 11 8 0 -1.776229 -0.786174 -0.646803 12 8 0 -3.606318 1.254778 -1.136977 13 1 0 -2.875079 1.272733 -1.780203 14 8 0 -5.947494 -1.366226 -0.384748 15 1 0 -6.793556 -1.401550 0.088405 16 6 0 -3.518346 1.077293 2.879870 17 8 0 -4.248368 1.195377 3.987336 18 8 0 -2.454332 1.664164 2.788003 19 6 0 -5.371190 0.343998 4.291538 20 1 0 -5.343496 0.197930 5.371811 21 1 0 -6.300532 0.849418 4.016344 22 1 0 -5.298045 -0.616667 3.778333 23 6 0 -0.066277 -0.820354 -2.228660 24 6 0 1.010951 -1.206036 -0.089294 25 6 0 0.848835 -2.674455 -0.509201 26 6 0 -0.593896 -2.934110 -1.026547 27 6 0 -1.219756 -1.654700 -1.631340 28 1 0 0.535939 -1.443088 -2.895569 29 1 0 1.005148 -3.290127 0.390526 30 1 0 -0.493532 -3.667817 -1.838393 31 1 0 -1.964431 -1.917296 -2.392581 32 1 0 0.325663 -1.001696 0.742143 33 8 0 0.723581 -0.307135 -1.155703 34 8 0 2.308899 -0.959695 0.423085 35 8 0 1.742737 -3.023240 -1.545668 36 1 0 2.660382 -2.977432 -1.193443 37 8 0 -1.474080 -3.386980 -0.014160 38 1 0 -1.240809 -4.301238 0.210831 39 6 0 -0.601007 0.387292 -2.993020 40 8 0 -0.585512 0.162948 -4.301010 41 8 0 -1.026474 1.408169 -2.472440 42 6 0 -1.118264 1.208294 -5.152915 43 1 0 -2.177027 1.366503 -4.935608 44 1 0 -0.565411 2.135523 -4.991885 45 1 0 -0.982178 0.843316 -6.169239 46 6 0 3.884459 0.806098 0.729012 47 6 0 5.982284 -0.297663 0.898753 48 6 0 5.775151 -0.559881 -0.612524 49 6 0 4.365282 -1.098553 -0.884643 50 6 0 3.254821 -0.158361 -0.287969 51 1 0 4.449392 1.567238 0.172817 52 1 0 6.506627 -1.314607 -0.931673 53 1 0 4.240349 -1.173829 -1.967625 54 1 0 2.763372 0.403340 -1.077940 55 1 0 6.313095 -1.207145 1.409146 56 8 0 4.769808 0.056450 1.564865 57 8 0 6.948816 0.721236 0.991655 58 1 0 7.320740 0.728837 1.887093 59 8 0 5.904877 0.628940 -1.376084 60 1 0 6.710686 1.076299 -1.064122 61 8 0 4.248070 -2.428432 -0.371750 62 1 0 3.870849 -2.346956 0.522632 63 6 0 2.823492 1.556881 1.542139 64 8 0 3.121443 2.126624 2.706182 65 8 0 1.697536 1.705585 1.095879 66 6 0 4.451469 2.242391 3.257317 67 1 0 4.718803 1.326323 3.784322 68 1 0 5.188950 2.458115 2.482252 69 1 0 4.386400 3.078112 3.954745 70 19 0 -0.884052 1.670260 0.500962 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1325670 0.0566020 0.0482326 Leave Link 202 at Thu Oct 23 02:47:11 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5885.3442221171 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 23 02:47:11 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.82D-04 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= 647 648 648 648 648 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:47:12 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:47:13 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_input0081-185347/Gau-62841.chk" B after Tr= 0.000964 -0.000199 0.000244 Rot= 1.000000 -0.000061 0.000037 0.000008 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= -2771.83149187213 Leave Link 401 at Thu Oct 23 02:47:24 2014, MaxMem= 1048576000 cpu: 90.8 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00530644646 DIIS: error= 2.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00530644646 IErMin= 1 ErrMin= 2.07D-04 ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-05 BMatP= 5.88D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=2.23D-03 OVMax= 1.96D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.97D-05 CP: 1.00D+00 E= -2772.00541979243 Delta-E= -0.000113345975 Rises=F Damp=F DIIS: error= 3.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00541979243 IErMin= 2 ErrMin= 3.16D-05 ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 5.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.659D-01 0.107D+01 Coeff: -0.659D-01 0.107D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=2.46D-04 DE=-1.13D-04 OVMax= 3.73D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.98D-06 CP: 1.00D+00 1.08D+00 E= -2772.00542064207 Delta-E= -0.000000849643 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00542064207 IErMin= 3 ErrMin= 1.78D-05 ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-01 0.566D+00 0.479D+00 Coeff: -0.444D-01 0.566D+00 0.479D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=1.40D-04 DE=-8.50D-07 OVMax= 3.86D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 1.09D+00 4.96D-01 E= -2772.00542138866 Delta-E= -0.000000746582 Rises=F Damp=F DIIS: error= 7.99D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00542138866 IErMin= 4 ErrMin= 7.99D-06 ErrMax= 7.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-01 0.171D+00 0.292D+00 0.553D+00 Coeff: -0.151D-01 0.171D+00 0.292D+00 0.553D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.32D-07 MaxDP=6.56D-05 DE=-7.47D-07 OVMax= 1.73D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.99D-07 CP: 1.00D+00 1.09D+00 5.94D-01 6.55D-01 E= -2772.00542151175 Delta-E= -0.000000123091 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00542151175 IErMin= 5 ErrMin= 2.33D-06 ErrMax= 2.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-08 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-02 0.581D-01 0.137D+00 0.328D+00 0.483D+00 Coeff: -0.553D-02 0.581D-01 0.137D+00 0.328D+00 0.483D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=2.03D-05 DE=-1.23D-07 OVMax= 4.84D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 1.00D+00 1.09D+00 6.03D-01 7.28D-01 6.23D-01 E= -2772.00542152420 Delta-E= -0.000000012451 Rises=F Damp=F DIIS: error= 6.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00542152420 IErMin= 6 ErrMin= 6.23D-07 ErrMax= 6.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 1.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03-0.538D-02 0.152D-01 0.685D-01 0.264D+00 0.657D+00 Coeff: 0.113D-03-0.538D-02 0.152D-01 0.685D-01 0.264D+00 0.657D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.74D-08 MaxDP=4.85D-06 DE=-1.25D-08 OVMax= 8.87D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.07D-08 CP: 1.00D+00 1.09D+00 6.09D-01 7.40D-01 6.98D-01 CP: 7.19D-01 E= -2772.00542152579 Delta-E= -0.000000001588 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00542152579 IErMin= 7 ErrMin= 2.17D-07 ErrMax= 2.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 1.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.554D-03-0.857D-02-0.393D-02 0.901D-02 0.105D+00 0.365D+00 Coeff-Com: 0.532D+00 Coeff: 0.554D-03-0.857D-02-0.393D-02 0.901D-02 0.105D+00 0.365D+00 Coeff: 0.532D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=2.36D-06 DE=-1.59D-09 OVMax= 3.54D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 1.00D+00 1.09D+00 6.09D-01 7.43D-01 7.16D-01 CP: 7.74D-01 6.68D-01 E= -2772.00542152571 Delta-E= 0.000000000080 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2772.00542152579 IErMin= 8 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-11 BMatP= 1.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-03-0.454D-02-0.418D-02-0.282D-02 0.319D-01 0.142D+00 Coeff-Com: 0.324D+00 0.514D+00 Coeff: 0.321D-03-0.454D-02-0.418D-02-0.282D-02 0.319D-01 0.142D+00 Coeff: 0.324D+00 0.514D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.05D-09 MaxDP=1.06D-06 DE= 8.00D-11 OVMax= 1.64D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.75D-09 CP: 1.00D+00 1.09D+00 6.09D-01 7.44D-01 7.20D-01 CP: 7.90D-01 7.31D-01 7.08D-01 E= -2772.00542152590 Delta-E= -0.000000000191 Rises=F Damp=F DIIS: error= 4.51D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2772.00542152590 IErMin= 9 ErrMin= 4.51D-08 ErrMax= 4.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-12 BMatP= 2.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.755D-04-0.890D-03-0.169D-02-0.372D-02-0.277D-02 0.101D-01 Coeff-Com: 0.871D-01 0.320D+00 0.592D+00 Coeff: 0.755D-04-0.890D-03-0.169D-02-0.372D-02-0.277D-02 0.101D-01 Coeff: 0.871D-01 0.320D+00 0.592D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.72D-09 MaxDP=3.78D-07 DE=-1.91D-10 OVMax= 5.64D-07 SCF Done: E(RB3LYP) = -2772.00542153 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0072 KE= 2.752192379369D+03 PE=-1.825304332262D+04 EE= 6.843501299608D+03 Leave Link 502 at Thu Oct 23 02:49:43 2014, MaxMem= 1048576000 cpu: 1105.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:49:43 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 02:49:43 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 Thu Oct 23 02:50:34 2014, MaxMem= 1048576000 cpu: 399.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.59088616D-01-3.13621075D-01 2.26130965D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003452 -0.000112457 -0.000095075 2 6 0.000472904 0.000020974 -0.000192613 3 6 -0.000194577 -0.000125485 0.000137681 4 6 0.000090868 0.000154923 0.000003084 5 6 -0.000009766 0.000052224 0.000054396 6 1 0.000006461 -0.000008806 0.000000659 7 1 -0.000002021 -0.000025174 -0.000009367 8 1 -0.000008094 -0.000006049 -0.000005027 9 1 -0.000040649 0.000022275 0.000019559 10 8 -0.000006425 0.000117087 0.000262726 11 8 -0.000444462 -0.000220873 -0.000230156 12 8 -0.000056046 0.000109794 -0.000089904 13 1 -0.000037093 -0.000003073 0.000054800 14 8 -0.000032214 -0.000050599 -0.000076255 15 1 0.000009843 0.000003549 0.000054044 16 6 0.000150037 -0.000011328 0.000008180 17 8 -0.000055147 0.000174610 -0.000003748 18 8 -0.000077634 -0.000055045 0.000012005 19 6 -0.000055893 -0.000096301 0.000038056 20 1 0.000016089 -0.000012709 0.000000038 21 1 0.000008448 -0.000017560 -0.000022385 22 1 0.000008280 -0.000002201 0.000004235 23 6 -0.000000103 -0.000038018 0.000065868 24 6 0.000048182 0.000016176 0.000009006 25 6 -0.000083112 -0.000025939 0.000052099 26 6 0.000101224 0.000034752 -0.000041019 27 6 0.000076602 -0.000015139 0.000075785 28 1 0.000005674 0.000006210 -0.000003886 29 1 0.000009394 -0.000003991 -0.000000057 30 1 0.000003115 -0.000002170 0.000009322 31 1 0.000062184 0.000003563 0.000007245 32 1 0.000015496 -0.000004704 0.000003607 33 8 0.000009898 -0.000054878 -0.000054574 34 8 0.000003478 -0.000000032 -0.000013504 35 8 -0.000006882 0.000020521 -0.000048877 36 1 0.000006202 -0.000021475 0.000012695 37 8 -0.000020035 -0.000040901 0.000010421 38 1 0.000007171 -0.000004995 0.000007932 39 6 0.000515592 0.000361578 0.000033525 40 8 -0.000466450 -0.000079594 -0.000069078 41 8 -0.000006748 -0.000070396 -0.000097696 42 6 0.000112542 -0.000073619 0.000069309 43 1 -0.000017275 0.000000887 -0.000009828 44 1 -0.000013668 0.000010062 -0.000003287 45 1 -0.000005472 0.000008329 -0.000007390 46 6 -0.000221498 0.000112700 -0.000083953 47 6 -0.000407196 -0.000007597 0.000137261 48 6 0.000093372 -0.000005040 0.000008318 49 6 -0.000021702 0.000034735 -0.000011452 50 6 -0.000008896 -0.000051518 0.000069585 51 1 0.000005171 -0.000005663 0.000014218 52 1 0.000009206 0.000031160 0.000014903 53 1 -0.000019193 -0.000013143 0.000006778 54 1 0.000001671 0.000012170 -0.000023093 55 1 0.000028703 -0.000021327 -0.000021840 56 8 0.000337535 -0.000144275 -0.000072403 57 8 0.000079735 0.000127988 -0.000175663 58 1 0.000022125 -0.000020626 0.000130318 59 8 0.000015001 0.000010396 0.000048206 60 1 -0.000040437 -0.000015396 -0.000046707 61 8 0.000007866 -0.000008249 0.000034114 62 1 0.000008290 -0.000013594 -0.000030295 63 6 0.000182966 0.000014886 0.000019169 64 8 -0.000088042 -0.000046243 -0.000008790 65 8 -0.000010051 -0.000005668 -0.000018217 66 6 0.000108140 0.000023225 -0.000010126 67 1 -0.000036659 0.000013978 0.000027119 68 1 -0.000027640 0.000000124 0.000012007 69 1 0.000005406 0.000007179 0.000006986 70 19 -0.000120340 0.000035798 0.000041008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515592 RMS 0.000102339 Leave Link 716 at Thu Oct 23 02:50:34 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000402565 RMS 0.000057832 Search for a local minimum. Step number 73 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .57832D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 71 72 73 DE= -5.47D-06 DEPred=-3.81D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-02 DXNew= 4.7299D+00 1.5612D-01 Trust test= 1.43D+00 RLast= 5.20D-02 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 0 1 0 1 1 1 1 1 1 1 0 ITU= 0 1 1 1 1 0 1 1 1 0 0 -1 1 0 1 0 0 -1 0 1 ITU= 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00106 0.00203 0.00235 0.00323 0.00349 Eigenvalues --- 0.00399 0.00499 0.00553 0.00603 0.00701 Eigenvalues --- 0.00818 0.00879 0.00937 0.01019 0.01288 Eigenvalues --- 0.01325 0.01463 0.01510 0.01569 0.01586 Eigenvalues --- 0.01644 0.01740 0.01838 0.01899 0.02021 Eigenvalues --- 0.02342 0.02403 0.02467 0.02807 0.02965 Eigenvalues --- 0.03305 0.03396 0.03610 0.03908 0.04151 Eigenvalues --- 0.04328 0.04427 0.04529 0.04605 0.04685 Eigenvalues --- 0.04777 0.04939 0.05005 0.05087 0.05163 Eigenvalues --- 0.05294 0.05338 0.05552 0.05758 0.05943 Eigenvalues --- 0.06043 0.06141 0.06142 0.06397 0.06466 Eigenvalues --- 0.06532 0.06692 0.06788 0.06944 0.07179 Eigenvalues --- 0.07237 0.07288 0.07503 0.07622 0.07678 Eigenvalues --- 0.07707 0.08239 0.08539 0.08865 0.09146 Eigenvalues --- 0.09750 0.09860 0.10097 0.10256 0.10367 Eigenvalues --- 0.10390 0.10597 0.10733 0.10814 0.10947 Eigenvalues --- 0.11235 0.12328 0.12690 0.13229 0.14526 Eigenvalues --- 0.14949 0.15112 0.15322 0.15585 0.15785 Eigenvalues --- 0.15889 0.15961 0.15962 0.16009 0.16019 Eigenvalues --- 0.16024 0.16096 0.16155 0.16212 0.16413 Eigenvalues --- 0.16447 0.16803 0.17181 0.17225 0.17476 Eigenvalues --- 0.17795 0.18000 0.18093 0.18285 0.19992 Eigenvalues --- 0.20439 0.20698 0.21264 0.22185 0.22459 Eigenvalues --- 0.22612 0.23342 0.24037 0.24165 0.24293 Eigenvalues --- 0.24883 0.25083 0.25257 0.25542 0.26015 Eigenvalues --- 0.26224 0.26472 0.26633 0.26959 0.27431 Eigenvalues --- 0.27601 0.28030 0.28089 0.29229 0.29529 Eigenvalues --- 0.30323 0.30733 0.30982 0.31333 0.31472 Eigenvalues --- 0.31504 0.31555 0.31633 0.31778 0.31797 Eigenvalues --- 0.31929 0.31959 0.32151 0.32183 0.32263 Eigenvalues --- 0.32899 0.33781 0.33973 0.33998 0.34039 Eigenvalues --- 0.34124 0.34216 0.34275 0.34300 0.34397 Eigenvalues --- 0.34401 0.34455 0.35147 0.36580 0.37687 Eigenvalues --- 0.39059 0.40340 0.40498 0.41140 0.41785 Eigenvalues --- 0.42186 0.42585 0.42931 0.43634 0.44115 Eigenvalues --- 0.44298 0.44659 0.45037 0.45150 0.45778 Eigenvalues --- 0.46104 0.47309 0.47679 0.47910 0.50583 Eigenvalues --- 0.52069 0.53173 0.53739 0.56018 0.56609 Eigenvalues --- 0.57057 0.57409 0.57737 0.58058 0.58163 Eigenvalues --- 0.59963 0.61040 0.74956 0.84523 0.95307 Eigenvalues --- 0.97206 0.99385 1.69446 2.29910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 RFO step: Lambda=-1.96999270D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.98D-06 SmlDif= 1.00D-05 RMS Error= 0.1443463894D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 2.07071 -0.35174 -1.23775 -0.00188 0.52067 Iteration 1 RMS(Cart)= 0.00531263 RMS(Int)= 0.00002141 Iteration 2 RMS(Cart)= 0.00004258 RMS(Int)= 0.00001262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001262 ITry= 1 IFail=0 DXMaxC= 5.34D-02 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53448 -0.00002 -0.00008 0.00002 -0.00006 2.53442 R2 2.57908 0.00000 0.00016 -0.00004 0.00012 2.57919 R3 2.84736 0.00002 0.00010 0.00007 0.00016 2.84752 R4 2.89975 0.00015 -0.00001 0.00001 0.00000 2.89975 R5 2.06192 -0.00001 -0.00011 0.00005 -0.00005 2.06187 R6 2.70605 0.00028 -0.00046 0.00019 -0.00027 2.70579 R7 2.66920 -0.00015 0.00073 -0.00035 0.00038 2.66958 R8 2.89906 -0.00008 0.00020 -0.00015 0.00006 2.89912 R9 2.07557 0.00000 0.00006 -0.00001 0.00005 2.07563 R10 2.68260 0.00008 -0.00041 0.00019 -0.00022 2.68237 R11 2.85326 -0.00004 -0.00008 0.00002 -0.00006 2.85320 R12 2.07511 -0.00001 -0.00003 0.00001 -0.00002 2.07509 R13 2.69946 0.00005 -0.00005 -0.00001 -0.00005 2.69940 R14 2.04914 0.00000 0.00001 0.00000 0.00000 2.04914 R15 2.69464 0.00001 0.00017 -0.00002 0.00015 2.69479 R16 1.84069 -0.00006 -0.00015 -0.00003 -0.00018 1.84051 R17 1.83307 0.00002 -0.00001 0.00000 -0.00001 1.83307 R18 2.51650 0.00006 -0.00022 0.00006 -0.00016 2.51634 R19 2.30282 -0.00009 0.00011 -0.00006 0.00005 2.30287 R20 2.72417 0.00009 0.00026 0.00001 0.00027 2.72444 R21 2.06066 0.00000 -0.00002 -0.00001 -0.00003 2.06063 R22 2.06565 -0.00001 -0.00003 -0.00001 -0.00003 2.06562 R23 2.06284 0.00000 -0.00004 0.00001 -0.00003 2.06281 R24 2.91743 0.00012 -0.00001 -0.00002 -0.00003 2.91740 R25 2.06597 0.00000 0.00003 0.00000 0.00003 2.06601 R26 2.69808 0.00006 -0.00039 -0.00010 -0.00049 2.69758 R27 2.88367 0.00018 0.00002 0.00002 0.00004 2.88371 R28 2.90235 -0.00001 -0.00003 -0.00002 -0.00005 2.90230 R29 2.07239 -0.00001 -0.00001 0.00000 -0.00001 2.07238 R30 2.69101 0.00010 0.00010 0.00001 0.00011 2.69112 R31 2.67774 0.00004 -0.00011 0.00000 -0.00010 2.67764 R32 2.93762 -0.00009 -0.00001 -0.00005 -0.00006 2.93756 R33 2.08127 0.00000 0.00008 -0.00001 0.00007 2.08134 R34 2.66912 0.00002 -0.00024 0.00006 -0.00018 2.66894 R35 2.92411 0.00003 0.00001 -0.00001 0.00000 2.92412 R36 2.07654 -0.00001 -0.00003 0.00001 -0.00002 2.07652 R37 2.67564 0.00004 0.00001 -0.00001 0.00000 2.67564 R38 2.07266 -0.00005 -0.00003 -0.00001 -0.00005 2.07262 R39 2.70072 -0.00003 0.00053 -0.00014 0.00039 2.70111 R40 1.85947 0.00001 -0.00003 0.00001 -0.00002 1.85944 R41 1.83304 0.00001 0.00001 -0.00001 0.00000 1.83304 R42 2.50801 0.00004 0.00030 0.00004 0.00034 2.50835 R43 2.30997 -0.00010 -0.00015 -0.00004 -0.00019 2.30978 R44 7.05403 0.00006 -0.00510 0.00144 -0.00366 7.05037 R45 2.73998 -0.00010 -0.00020 -0.00005 -0.00025 2.73973 R46 2.06425 0.00001 0.00005 0.00002 0.00007 2.06431 R47 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R48 2.05680 0.00000 0.00002 0.00000 0.00002 2.05682 R49 2.90359 0.00005 -0.00030 0.00000 -0.00030 2.90330 R50 2.07684 -0.00001 0.00006 0.00000 0.00006 2.07689 R51 2.70202 0.00014 -0.00015 0.00008 -0.00007 2.70195 R52 2.89721 -0.00008 0.00004 -0.00008 -0.00004 2.89717 R53 2.92488 -0.00005 0.00018 -0.00010 0.00007 2.92495 R54 2.06758 0.00002 -0.00007 0.00003 -0.00004 2.06754 R55 2.69854 -0.00026 0.00014 -0.00018 -0.00004 2.69850 R56 2.65973 0.00014 0.00004 0.00009 0.00014 2.65987 R57 2.89810 0.00001 -0.00011 0.00003 -0.00008 2.89802 R58 2.07571 -0.00002 0.00001 -0.00001 0.00000 2.07571 R59 2.68125 -0.00002 -0.00014 0.00004 -0.00011 2.68114 R60 2.97180 0.00000 -0.00015 0.00004 -0.00012 2.97169 R61 2.06502 0.00000 0.00002 0.00001 0.00003 2.06505 R62 2.70262 0.00003 0.00029 -0.00004 0.00024 2.70287 R63 2.05371 0.00002 -0.00007 0.00002 -0.00005 2.05366 R64 1.83235 0.00013 -0.00001 0.00003 0.00001 1.83236 R65 1.83875 -0.00006 -0.00002 0.00000 -0.00002 1.83873 R66 1.84077 -0.00003 0.00015 -0.00002 0.00013 1.84090 R67 2.51297 0.00002 -0.00002 -0.00004 -0.00006 2.51290 R68 2.30596 0.00001 -0.00003 0.00003 0.00000 2.30596 R69 2.72941 0.00007 0.00032 -0.00003 0.00029 2.72970 R70 2.06005 0.00000 -0.00001 0.00002 0.00001 2.06006 R71 2.06244 -0.00003 -0.00007 -0.00002 -0.00009 2.06235 R72 2.06064 0.00001 -0.00001 0.00001 0.00000 2.06064 A1 2.17298 0.00008 -0.00008 0.00004 -0.00004 2.17294 A2 2.18284 -0.00018 0.00043 -0.00019 0.00024 2.18308 A3 1.90529 0.00010 -0.00027 0.00014 -0.00013 1.90516 A4 1.96047 -0.00007 0.00016 -0.00021 -0.00004 1.96042 A5 1.93219 -0.00008 0.00055 -0.00007 0.00048 1.93267 A6 1.94051 0.00022 -0.00064 0.00019 -0.00045 1.94005 A7 1.91035 0.00001 -0.00002 -0.00003 -0.00005 1.91031 A8 1.95341 -0.00009 -0.00044 0.00014 -0.00030 1.95311 A9 1.75678 0.00000 0.00042 0.00000 0.00042 1.75720 A10 1.90040 0.00007 0.00013 0.00002 0.00015 1.90054 A11 1.89953 -0.00005 -0.00037 0.00009 -0.00028 1.89924 A12 1.93597 0.00008 0.00033 0.00000 0.00033 1.93630 A13 1.89034 0.00001 -0.00022 0.00010 -0.00012 1.89022 A14 1.88231 -0.00012 -0.00007 -0.00014 -0.00021 1.88210 A15 1.95406 0.00000 0.00019 -0.00006 0.00014 1.95420 A16 1.89419 0.00002 0.00006 0.00004 0.00011 1.89430 A17 1.88594 -0.00001 -0.00001 0.00002 0.00001 1.88594 A18 1.83940 0.00000 0.00026 -0.00020 0.00006 1.83946 A19 1.90830 0.00001 0.00002 0.00003 0.00005 1.90835 A20 1.99039 -0.00002 -0.00007 0.00006 -0.00001 1.99038 A21 1.94132 -0.00001 -0.00024 0.00004 -0.00020 1.94111 A22 2.08926 0.00001 0.00004 0.00003 0.00007 2.08933 A23 2.09210 0.00001 0.00008 -0.00002 0.00006 2.09216 A24 2.09358 -0.00001 -0.00014 0.00001 -0.00014 2.09345 A25 2.08562 -0.00005 0.00018 -0.00010 0.00008 2.08570 A26 2.13374 0.00040 0.00007 0.00005 0.00012 2.13386 A27 1.89955 0.00000 0.00060 -0.00016 0.00043 1.89998 A28 1.89581 -0.00004 0.00009 -0.00015 -0.00006 1.89576 A29 2.11609 -0.00011 0.00028 -0.00007 0.00022 2.11631 A30 2.07266 0.00005 -0.00035 0.00008 -0.00027 2.07239 A31 2.09284 0.00006 0.00008 -0.00002 0.00006 2.09290 A32 2.15329 -0.00014 -0.00006 -0.00007 -0.00013 2.15316 A33 1.84251 0.00000 -0.00007 -0.00010 -0.00017 1.84233 A34 1.91347 0.00001 -0.00018 0.00016 -0.00001 1.91346 A35 1.94803 -0.00002 -0.00009 0.00001 -0.00008 1.94795 A36 1.91021 0.00003 0.00011 0.00001 0.00012 1.91033 A37 1.92427 0.00000 0.00005 -0.00004 0.00001 1.92429 A38 1.92359 -0.00001 0.00017 -0.00004 0.00013 1.92371 A39 1.91744 -0.00004 -0.00002 -0.00006 -0.00008 1.91736 A40 1.89319 0.00003 0.00046 0.00002 0.00049 1.89368 A41 1.93872 0.00006 -0.00066 -0.00060 -0.00126 1.93746 A42 1.93739 -0.00005 0.00026 -0.00001 0.00026 1.93765 A43 1.91586 -0.00005 -0.00015 0.00019 0.00004 1.91589 A44 1.86065 0.00006 0.00011 0.00046 0.00057 1.86122 A45 1.89597 0.00002 0.00019 0.00003 0.00022 1.89618 A46 1.95787 -0.00005 -0.00036 0.00010 -0.00025 1.95762 A47 1.94095 -0.00010 -0.00012 -0.00017 -0.00029 1.94066 A48 1.90079 0.00002 0.00010 -0.00005 0.00006 1.90085 A49 1.83988 0.00002 0.00042 -0.00003 0.00040 1.84028 A50 1.92399 0.00010 -0.00018 0.00010 -0.00008 1.92391 A51 1.92693 0.00006 -0.00025 0.00005 -0.00020 1.92673 A52 1.87144 0.00000 0.00011 0.00009 0.00020 1.87164 A53 1.94972 -0.00002 0.00019 -0.00013 0.00006 1.94978 A54 1.88622 -0.00001 -0.00009 0.00008 -0.00001 1.88621 A55 1.87749 -0.00004 -0.00024 0.00001 -0.00023 1.87726 A56 1.95154 0.00001 0.00027 -0.00009 0.00017 1.95171 A57 1.94695 0.00007 0.00008 -0.00001 0.00007 1.94703 A58 1.84693 -0.00003 -0.00008 0.00003 -0.00005 1.84688 A59 1.97405 -0.00001 -0.00009 0.00004 -0.00006 1.97399 A60 1.87575 -0.00001 -0.00003 0.00005 0.00002 1.87577 A61 1.86763 -0.00002 0.00011 -0.00007 0.00004 1.86766 A62 1.95139 0.00000 0.00001 -0.00003 -0.00002 1.95137 A63 1.80240 0.00006 -0.00028 -0.00025 -0.00052 1.80188 A64 1.97316 0.00005 0.00042 -0.00004 0.00038 1.97353 A65 1.93914 -0.00004 -0.00008 0.00007 -0.00001 1.93913 A66 1.87116 -0.00007 0.00041 0.00011 0.00052 1.87169 A67 1.94780 0.00003 -0.00050 0.00000 -0.00050 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-0.00046 0.00045 -0.00001 1.30503 D157 0.94303 0.00002 -0.00012 0.00005 -0.00006 0.94296 D158 3.04781 0.00001 -0.00005 0.00005 -0.00001 3.04781 D159 -1.22022 0.00000 0.00044 0.00007 0.00051 -1.21972 D160 3.01382 0.00001 -0.00048 0.00013 -0.00036 3.01346 D161 -1.16459 0.00000 -0.00042 0.00012 -0.00030 -1.16488 D162 0.85056 -0.00001 0.00007 0.00015 0.00022 0.85078 D163 -1.18220 0.00001 -0.00028 0.00015 -0.00012 -1.18232 D164 0.92259 0.00000 -0.00021 0.00015 -0.00006 0.92252 D165 2.93774 -0.00001 0.00028 0.00017 0.00045 2.93819 D166 0.81645 0.00002 -0.00046 0.00000 -0.00046 0.81600 D167 2.93107 0.00000 -0.00042 -0.00008 -0.00050 2.93057 D168 -1.29221 0.00001 -0.00030 0.00000 -0.00030 -1.29251 D169 -2.31848 -0.00003 0.00052 -0.00015 0.00037 -2.31811 D170 -0.27995 0.00001 0.00037 0.00000 0.00038 -0.27957 D171 1.84124 0.00000 0.00098 -0.00015 0.00083 1.84206 D172 1.87930 -0.00003 0.00015 -0.00015 0.00001 1.87931 D173 -2.36536 0.00000 0.00001 0.00001 0.00002 -2.36534 D174 -0.24417 0.00000 0.00061 -0.00014 0.00046 -0.24371 D175 -0.16948 -0.00003 -0.00025 -0.00013 -0.00038 -0.16986 D176 1.86905 0.00001 -0.00040 0.00003 -0.00037 1.86867 D177 -2.29295 0.00000 0.00020 -0.00013 0.00007 -2.29288 D178 1.64609 0.00000 0.00466 -0.00006 0.00460 1.65068 D179 -0.52333 0.00000 0.00514 -0.00003 0.00510 -0.51823 D180 -2.60662 0.00001 0.00509 -0.00003 0.00507 -2.60156 D181 0.12695 -0.00002 0.00312 -0.00034 0.00279 0.12973 D182 -2.94682 -0.00002 0.00237 -0.00022 0.00215 -2.94466 D183 -1.46786 -0.00004 -0.00468 -0.00066 -0.00534 -1.47320 D184 0.67033 -0.00002 -0.00482 -0.00063 -0.00546 0.66487 D185 2.74528 -0.00001 -0.00462 -0.00058 -0.00520 2.74008 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.053415 0.001800 NO RMS Displacement 0.005315 0.001200 NO Predicted change in Energy=-2.800808D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:50:34 2014, MaxMem= 1048576000 cpu: 2.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry 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 -4.015537 0.292056 1.693010 2 6 0 -3.100950 -0.925387 -0.182911 3 6 0 -4.073419 -0.079066 -1.015186 4 6 0 -5.430498 -0.035421 -0.301019 5 6 0 -5.213861 0.450545 1.111974 6 1 0 -4.213543 -0.559291 -1.993028 7 1 0 -6.073754 0.676030 -0.835680 8 1 0 -5.980286 1.037319 1.606067 9 1 0 -3.404494 -1.971988 -0.128383 10 8 0 -2.973906 -0.396125 1.141440 11 8 0 -1.774922 -0.784848 -0.649343 12 8 0 -3.605226 1.255026 -1.141027 13 1 0 -2.873283 1.272565 -1.783317 14 8 0 -5.946901 -1.364526 -0.386548 15 1 0 -6.790436 -1.400368 0.091046 16 6 0 -3.516656 1.078418 2.877633 17 8 0 -4.246016 1.196155 3.985471 18 8 0 -2.452562 1.665133 2.785361 19 6 0 -5.369480 0.345262 4.289347 20 1 0 -5.342776 0.200307 5.369778 21 1 0 -6.298384 0.850650 4.012696 22 1 0 -5.295915 -0.615912 3.777192 23 6 0 -0.064140 -0.819777 -2.229648 24 6 0 1.012674 -1.206477 -0.090136 25 6 0 0.850070 -2.674792 -0.510115 26 6 0 -0.592830 -2.933669 -1.027278 27 6 0 -1.217819 -1.654220 -1.632893 28 1 0 0.537296 -1.442043 -2.897728 29 1 0 1.006248 -3.290772 0.389471 30 1 0 -0.492980 -3.667980 -1.838624 31 1 0 -1.961757 -1.916664 -2.394871 32 1 0 0.327049 -1.001548 0.740871 33 8 0 0.726425 -0.307689 -1.157021 34 8 0 2.310664 -0.961060 0.422428 35 8 0 1.743335 -3.023704 -1.546959 36 1 0 2.661420 -2.976587 -1.196091 37 8 0 -1.473272 -3.385313 -0.014568 38 1 0 -1.240806 -4.299705 0.210718 39 6 0 -0.600365 0.388096 -2.992646 40 8 0 -0.599526 0.157968 -4.299906 41 8 0 -1.017457 1.412302 -2.472055 42 6 0 -1.136051 1.201973 -5.150862 43 1 0 -2.192311 1.364896 -4.924857 44 1 0 -0.578543 2.127849 -4.998323 45 1 0 -1.010444 0.832813 -6.167034 46 6 0 3.885079 0.805337 0.732335 47 6 0 5.982753 -0.298899 0.901167 48 6 0 5.776693 -0.557732 -0.610879 49 6 0 4.367074 -1.095967 -0.884922 50 6 0 3.256278 -0.157273 -0.286678 51 1 0 4.450147 1.567593 0.177749 52 1 0 6.508427 -1.311782 -0.931027 53 1 0 4.242330 -1.169011 -1.968095 54 1 0 2.764534 0.405587 -1.075600 55 1 0 6.312925 -1.209612 1.409731 56 8 0 4.770118 0.054460 1.567350 57 8 0 6.949723 0.719443 0.996659 58 1 0 7.321107 0.725007 1.892342 59 8 0 5.907048 0.632742 -1.371644 60 1 0 6.712403 1.079630 -1.057880 61 8 0 4.250167 -2.426834 -0.374168 62 1 0 3.868434 -2.346710 0.518496 63 6 0 2.823595 1.554290 1.546438 64 8 0 3.121563 2.122379 2.711247 65 8 0 1.697316 1.702501 1.100833 66 6 0 4.452330 2.240622 3.260469 67 1 0 4.720585 1.326016 3.789554 68 1 0 5.188792 2.454620 2.484023 69 1 0 4.387552 3.078106 3.955807 70 19 0 -0.881966 1.671582 0.499191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1325788 0.0566122 0.0482288 Leave Link 202 at Thu Oct 23 02:50:34 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5885.4579376716 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 23 02:50:34 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 668 RedAO= T EigKep= 9.83D-04 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= 647 648 648 648 648 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:50:36 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 Thu Oct 23 02:50:36 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_input0081-185347/Gau-62841.chk" B after Tr= 0.001081 0.000204 -0.000213 Rot= 1.000000 -0.000054 0.000079 0.000047 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= -2771.83149372316 Leave Link 401 at Thu Oct 23 02:50:47 2014, MaxMem= 1048576000 cpu: 91.1 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00525994683 DIIS: error= 2.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00525994683 IErMin= 1 ErrMin= 2.64D-04 ErrMax= 2.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-05 BMatP= 8.67D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 RMSDP=2.46D-05 MaxDP=2.97D-03 OVMax= 2.63D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.46D-05 CP: 1.00D+00 E= -2772.00542774643 Delta-E= -0.000167799602 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00542774643 IErMin= 2 ErrMin= 3.80D-05 ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 8.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-01 0.107D+01 Coeff: -0.674D-01 0.107D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=3.36D-04 DE=-1.68D-04 OVMax= 5.06D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.20D-06 CP: 1.00D+00 1.08D+00 E= -2772.00542937421 Delta-E= -0.000001627783 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00542937421 IErMin= 3 ErrMin= 2.03D-05 ErrMax= 2.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 1.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-01 0.526D+00 0.516D+00 Coeff: -0.415D-01 0.526D+00 0.516D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=1.70D-04 DE=-1.63D-06 OVMax= 2.14D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 1.09D+00 5.41D-01 E= -2772.00543011164 Delta-E= -0.000000737426 Rises=F Damp=F DIIS: error= 9.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00543011164 IErMin= 4 ErrMin= 9.36D-06 ErrMax= 9.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-07 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01 0.162D+00 0.334D+00 0.518D+00 Coeff: -0.144D-01 0.162D+00 0.334D+00 0.518D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.32D-07 MaxDP=8.96D-05 DE=-7.37D-07 OVMax= 1.22D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.39D-07 CP: 1.00D+00 1.09D+00 6.54D-01 6.65D-01 E= -2772.00543032236 Delta-E= -0.000000210723 Rises=F Damp=F DIIS: error= 3.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00543032236 IErMin= 5 ErrMin= 3.25D-06 ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-08 BMatP= 2.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-02 0.595D-01 0.166D+00 0.312D+00 0.469D+00 Coeff: -0.570D-02 0.595D-01 0.166D+00 0.312D+00 0.469D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=2.72D-05 DE=-2.11D-07 OVMax= 3.41D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 1.09D+00 6.72D-01 7.07D-01 6.24D-01 E= -2772.00543033887 Delta-E= -0.000000016509 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00543033887 IErMin= 6 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 2.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.586D-03-0.113D-01 0.691D-02 0.436D-01 0.262D+00 0.698D+00 Coeff: 0.586D-03-0.113D-01 0.691D-02 0.436D-01 0.262D+00 0.698D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=7.82D-08 MaxDP=7.15D-06 DE=-1.65D-08 OVMax= 1.39D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.40D-08 CP: 1.00D+00 1.09D+00 6.78D-01 7.27D-01 7.10D-01 CP: 7.60D-01 E= -2772.00543034093 Delta-E= -0.000000002063 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00543034093 IErMin= 7 ErrMin= 1.99D-07 ErrMax= 1.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 2.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.620D-03-0.928D-02-0.624D-02 0.357D-02 0.105D+00 0.347D+00 Coeff-Com: 0.560D+00 Coeff: 0.620D-03-0.928D-02-0.624D-02 0.357D-02 0.105D+00 0.347D+00 Coeff: 0.560D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=1.28D-06 DE=-2.06D-09 OVMax= 2.14D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.09D+00 6.78D-01 7.30D-01 7.29D-01 CP: 7.99D-01 7.19D-01 E= -2772.00543034063 Delta-E= 0.000000000307 Rises=F Damp=F DIIS: error= 8.11D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2772.00543034093 IErMin= 8 ErrMin= 8.11D-08 ErrMax= 8.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-11 BMatP= 1.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-03-0.360D-02-0.429D-02-0.385D-02 0.242D-01 0.102D+00 Coeff-Com: 0.313D+00 0.572D+00 Coeff: 0.261D-03-0.360D-02-0.429D-02-0.385D-02 0.242D-01 0.102D+00 Coeff: 0.313D+00 0.572D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.41D-09 MaxDP=7.56D-07 DE= 3.07D-10 OVMax= 1.18D-06 SCF Done: E(RB3LYP) = -2772.00543034 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0072 KE= 2.752192255442D+03 PE=-1.825325827110D+04 EE= 6.843602647648D+03 Leave Link 502 at Thu Oct 23 02:52:53 2014, MaxMem= 1048576000 cpu: 1002.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:52:54 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 Thu Oct 23 02:52:54 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 02:53:44 2014, MaxMem= 1048576000 cpu: 399.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.67976442D-01-3.12772970D-01 2.30986614D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038275 -0.000143291 -0.000074004 2 6 0.000535961 -0.000029515 -0.000304889 3 6 -0.000277609 -0.000228243 0.000154974 4 6 0.000086765 0.000155843 -0.000006754 5 6 -0.000027523 0.000065993 0.000052171 6 1 0.000014571 0.000011429 0.000000588 7 1 -0.000001805 -0.000004123 -0.000007187 8 1 -0.000006653 -0.000008602 0.000004646 9 1 -0.000061397 0.000024044 0.000024451 10 8 0.000003657 0.000172365 0.000276538 11 8 -0.000511172 -0.000195299 -0.000148949 12 8 -0.000006940 0.000203137 -0.000072519 13 1 -0.000017522 0.000002336 0.000043822 14 8 0.000002916 -0.000078126 -0.000060564 15 1 -0.000005974 0.000004291 0.000039081 16 6 0.000216547 0.000009676 -0.000065400 17 8 -0.000127305 0.000133822 0.000023356 18 8 -0.000118240 -0.000064722 0.000036490 19 6 0.000003876 -0.000042321 0.000025137 20 1 0.000012339 -0.000012247 0.000001190 21 1 -0.000002793 -0.000023915 -0.000016269 22 1 0.000005706 -0.000009746 -0.000005592 23 6 0.000036484 0.000002199 0.000051583 24 6 0.000002045 0.000034305 -0.000080302 25 6 -0.000121164 -0.000011703 0.000089600 26 6 0.000116945 0.000033711 -0.000032309 27 6 0.000067050 -0.000003302 0.000072549 28 1 0.000013569 0.000001212 0.000001843 29 1 0.000014528 0.000005028 -0.000007812 30 1 -0.000001575 0.000002153 -0.000000233 31 1 0.000049784 -0.000009938 0.000017179 32 1 0.000016405 0.000000633 0.000008022 33 8 0.000024500 -0.000051947 0.000022762 34 8 0.000067629 0.000059630 0.000003551 35 8 0.000033803 0.000016887 -0.000093375 36 1 0.000003651 -0.000019807 0.000015181 37 8 -0.000023764 -0.000045804 0.000014874 38 1 0.000007042 -0.000004234 0.000011054 39 6 0.000353004 0.000199960 -0.000087263 40 8 -0.000350751 -0.000042090 -0.000039522 41 8 -0.000007432 -0.000074463 -0.000003765 42 6 0.000078254 -0.000037479 0.000040294 43 1 -0.000013666 -0.000001239 -0.000010684 44 1 -0.000012384 0.000006564 0.000003132 45 1 -0.000002576 0.000004264 -0.000003245 46 6 -0.000199036 0.000147096 -0.000090405 47 6 -0.000374590 0.000023097 0.000091196 48 6 0.000089423 -0.000029613 0.000049164 49 6 -0.000009328 -0.000015239 0.000002159 50 6 -0.000097366 -0.000133142 0.000084694 51 1 -0.000003890 -0.000012255 0.000015180 52 1 0.000010473 0.000034248 0.000007019 53 1 0.000005691 -0.000024987 0.000006275 54 1 0.000005271 0.000021914 -0.000027066 55 1 0.000024101 -0.000019523 -0.000010112 56 8 0.000336654 -0.000146591 -0.000062358 57 8 0.000069646 0.000112507 -0.000136600 58 1 0.000025726 -0.000014245 0.000126059 59 8 -0.000019343 0.000028971 0.000014410 60 1 -0.000024164 -0.000027171 -0.000038940 61 8 -0.000057149 0.000041555 0.000010822 62 1 0.000060372 -0.000018971 -0.000032972 63 6 0.000200046 -0.000022997 0.000047060 64 8 -0.000029666 0.000008137 -0.000006655 65 8 0.000003596 -0.000003190 -0.000023218 66 6 0.000022407 -0.000006384 -0.000028520 67 1 -0.000023243 0.000009017 0.000026555 68 1 -0.000020390 0.000008306 0.000011408 69 1 0.000007530 0.000003017 0.000013082 70 19 -0.000109833 0.000029121 0.000038332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535961 RMS 0.000101071 Leave Link 716 at Thu Oct 23 02:53:44 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 0.000388229 RMS 0.000058709 Search for a local minimum. Step number 74 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .58709D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 71 72 73 74 DE= -8.81D-06 DEPred=-2.80D-06 R= 3.15D+00 TightC=F SS= 1.41D+00 RLast= 7.06D-02 DXNew= 4.7299D+00 2.1167D-01 Trust test= 3.15D+00 RLast= 7.06D-02 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 0 1 0 1 1 1 1 1 1 1 ITU= 0 0 1 1 1 1 0 1 1 1 0 0 -1 1 0 1 0 0 -1 0 ITU= 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00071 0.00208 0.00234 0.00329 0.00341 Eigenvalues --- 0.00395 0.00459 0.00564 0.00598 0.00702 Eigenvalues --- 0.00812 0.00870 0.00930 0.01020 0.01303 Eigenvalues --- 0.01339 0.01451 0.01493 0.01566 0.01588 Eigenvalues --- 0.01660 0.01741 0.01852 0.01910 0.02022 Eigenvalues --- 0.02341 0.02403 0.02446 0.02803 0.02910 Eigenvalues --- 0.03239 0.03389 0.03597 0.03937 0.04120 Eigenvalues --- 0.04300 0.04408 0.04530 0.04588 0.04665 Eigenvalues --- 0.04776 0.04920 0.04998 0.05097 0.05167 Eigenvalues --- 0.05252 0.05327 0.05553 0.05740 0.05935 Eigenvalues --- 0.06012 0.06133 0.06145 0.06404 0.06463 Eigenvalues --- 0.06523 0.06683 0.06795 0.06942 0.07179 Eigenvalues --- 0.07237 0.07286 0.07508 0.07622 0.07691 Eigenvalues --- 0.07706 0.08223 0.08552 0.08858 0.09142 Eigenvalues --- 0.09534 0.09831 0.10104 0.10252 0.10365 Eigenvalues --- 0.10406 0.10593 0.10726 0.10814 0.10905 Eigenvalues --- 0.11223 0.12283 0.12658 0.13236 0.14492 Eigenvalues --- 0.14954 0.15095 0.15295 0.15549 0.15793 Eigenvalues --- 0.15858 0.15937 0.15962 0.16003 0.16014 Eigenvalues --- 0.16024 0.16091 0.16155 0.16229 0.16406 Eigenvalues --- 0.16457 0.16789 0.17155 0.17182 0.17479 Eigenvalues --- 0.17793 0.18007 0.18098 0.18282 0.19995 Eigenvalues --- 0.20403 0.20694 0.21211 0.22275 0.22448 Eigenvalues --- 0.22554 0.23267 0.23961 0.24187 0.24239 Eigenvalues --- 0.24891 0.25073 0.25193 0.25555 0.26103 Eigenvalues --- 0.26300 0.26513 0.26593 0.26961 0.27430 Eigenvalues --- 0.27656 0.28027 0.28163 0.29085 0.29566 Eigenvalues --- 0.30318 0.30741 0.31006 0.31273 0.31470 Eigenvalues --- 0.31489 0.31557 0.31634 0.31778 0.31801 Eigenvalues --- 0.31918 0.31949 0.32151 0.32168 0.32224 Eigenvalues --- 0.32873 0.33825 0.33948 0.33998 0.34036 Eigenvalues --- 0.34134 0.34214 0.34264 0.34313 0.34399 Eigenvalues --- 0.34404 0.34553 0.35167 0.36590 0.37332 Eigenvalues --- 0.39044 0.39667 0.40588 0.41179 0.41660 Eigenvalues --- 0.42194 0.42578 0.42965 0.43571 0.44122 Eigenvalues --- 0.44338 0.44659 0.45071 0.45332 0.45772 Eigenvalues --- 0.46089 0.46996 0.47724 0.47887 0.50298 Eigenvalues --- 0.51912 0.53098 0.54181 0.55811 0.56545 Eigenvalues --- 0.56944 0.57418 0.57932 0.58071 0.58160 Eigenvalues --- 0.60002 0.60074 0.72433 0.81819 0.95321 Eigenvalues --- 0.97103 0.99101 1.70546 2.31545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 72 71 70 RFO step: Lambda=-2.21236072D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.65D-06 SmlDif= 1.00D-05 RMS Error= 0.1798899858D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 2.42665 -1.18095 -1.41138 1.03093 0.13476 Iteration 1 RMS(Cart)= 0.00823910 RMS(Int)= 0.00006476 Iteration 2 RMS(Cart)= 0.00010772 RMS(Int)= 0.00003394 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003394 ITry= 1 IFail=0 DXMaxC= 7.99D-02 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53442 -0.00001 -0.00007 0.00001 -0.00007 2.53435 R2 2.57919 -0.00002 0.00011 -0.00013 -0.00003 2.57917 R3 2.84752 -0.00001 0.00020 -0.00013 0.00006 2.84759 R4 2.89975 0.00015 0.00012 0.00004 0.00016 2.89991 R5 2.06187 -0.00001 -0.00007 0.00002 -0.00005 2.06182 R6 2.70579 0.00031 0.00021 0.00030 0.00051 2.70629 R7 2.66958 -0.00025 -0.00017 -0.00039 -0.00056 2.66902 R8 2.89912 -0.00010 -0.00018 0.00006 -0.00013 2.89899 R9 2.07563 -0.00001 0.00006 -0.00007 -0.00001 2.07562 R10 2.68237 0.00019 -0.00007 0.00040 0.00033 2.68270 R11 2.85320 -0.00004 -0.00014 0.00000 -0.00014 2.85306 R12 2.07509 0.00000 -0.00003 0.00002 -0.00001 2.07508 R13 2.69940 0.00006 0.00006 0.00009 0.00015 2.69955 R14 2.04914 0.00000 0.00000 -0.00002 -0.00002 2.04912 R15 2.69479 0.00002 0.00004 0.00012 0.00015 2.69495 R16 1.84051 -0.00004 -0.00029 -0.00001 -0.00030 1.84021 R17 1.83307 0.00002 0.00001 0.00004 0.00005 1.83312 R18 2.51634 0.00008 -0.00003 0.00015 0.00011 2.51646 R19 2.30287 -0.00014 -0.00002 -0.00007 -0.00010 2.30277 R20 2.72444 0.00003 0.00056 -0.00009 0.00047 2.72491 R21 2.06063 0.00000 -0.00005 0.00000 -0.00005 2.06058 R22 2.06562 0.00000 -0.00006 0.00001 -0.00006 2.06556 R23 2.06281 0.00001 -0.00003 0.00003 0.00000 2.06281 R24 2.91740 0.00009 0.00002 0.00026 0.00028 2.91768 R25 2.06601 0.00001 0.00005 0.00006 0.00011 2.06612 R26 2.69758 0.00010 -0.00064 -0.00017 -0.00081 2.69677 R27 2.88371 0.00012 0.00030 -0.00018 0.00012 2.88383 R28 2.90230 -0.00002 -0.00012 -0.00004 -0.00016 2.90214 R29 2.07238 0.00000 -0.00001 -0.00002 -0.00003 2.07235 R30 2.69112 0.00005 0.00020 -0.00015 0.00005 2.69117 R31 2.67764 0.00009 -0.00018 0.00001 -0.00016 2.67747 R32 2.93756 -0.00009 -0.00020 -0.00015 -0.00035 2.93721 R33 2.08134 -0.00001 0.00007 -0.00004 0.00003 2.08137 R34 2.66894 0.00008 -0.00015 0.00016 0.00002 2.66896 R35 2.92412 0.00002 0.00001 -0.00012 -0.00011 2.92401 R36 2.07652 0.00000 -0.00003 0.00000 -0.00003 2.07649 R37 2.67564 0.00005 0.00007 0.00005 0.00012 2.67576 R38 2.07262 -0.00004 -0.00007 -0.00005 -0.00012 2.07249 R39 2.70111 -0.00009 0.00042 -0.00027 0.00015 2.70126 R40 1.85944 0.00001 -0.00005 -0.00002 -0.00007 1.85938 R41 1.83304 0.00001 0.00000 0.00001 0.00002 1.83306 R42 2.50835 0.00002 0.00050 0.00002 0.00052 2.50887 R43 2.30978 -0.00006 -0.00031 -0.00001 -0.00032 2.30946 R44 7.05037 0.00005 -0.00460 0.00150 -0.00310 7.04726 R45 2.73973 -0.00006 -0.00049 0.00002 -0.00047 2.73927 R46 2.06431 0.00001 0.00010 0.00001 0.00012 2.06443 R47 2.06260 0.00000 0.00001 -0.00001 0.00001 2.06260 R48 2.05682 0.00000 0.00003 0.00000 0.00003 2.05685 R49 2.90330 0.00009 -0.00037 0.00015 -0.00022 2.90308 R50 2.07689 -0.00002 0.00003 -0.00004 -0.00001 2.07689 R51 2.70195 0.00014 0.00017 0.00010 0.00027 2.70222 R52 2.89717 -0.00010 -0.00020 -0.00003 -0.00023 2.89693 R53 2.92495 -0.00004 0.00006 0.00009 0.00015 2.92510 R54 2.06754 0.00002 -0.00001 -0.00001 -0.00002 2.06753 R55 2.69850 -0.00025 -0.00056 -0.00018 -0.00075 2.69776 R56 2.65987 0.00013 0.00047 0.00012 0.00060 2.66047 R57 2.89802 0.00001 -0.00008 0.00000 -0.00008 2.89793 R58 2.07571 -0.00002 -0.00003 -0.00002 -0.00005 2.07566 R59 2.68114 0.00000 -0.00019 0.00009 -0.00010 2.68104 R60 2.97169 0.00003 -0.00030 0.00015 -0.00015 2.97154 R61 2.06505 -0.00001 0.00003 -0.00003 0.00001 2.06506 R62 2.70287 -0.00002 0.00033 -0.00011 0.00023 2.70309 R63 2.05366 0.00003 -0.00006 0.00004 -0.00002 2.05363 R64 1.83236 0.00013 0.00014 0.00002 0.00016 1.83252 R65 1.83873 -0.00005 -0.00010 0.00002 -0.00008 1.83864 R66 1.84090 -0.00005 0.00011 -0.00004 0.00007 1.84096 R67 2.51290 0.00001 -0.00015 0.00008 -0.00008 2.51282 R68 2.30596 0.00000 0.00006 0.00000 0.00006 2.30602 R69 2.72970 0.00000 0.00047 -0.00011 0.00035 2.73005 R70 2.06006 0.00000 0.00002 0.00001 0.00004 2.06009 R71 2.06235 -0.00002 -0.00017 0.00000 -0.00017 2.06218 R72 2.06064 0.00001 0.00001 0.00001 0.00002 2.06066 A1 2.17294 0.00009 0.00014 0.00015 0.00029 2.17323 A2 2.18308 -0.00022 -0.00016 -0.00026 -0.00042 2.18266 A3 1.90516 0.00014 0.00017 -0.00010 0.00007 1.90523 A4 1.96042 -0.00006 -0.00017 -0.00016 -0.00033 1.96009 A5 1.93267 -0.00009 0.00047 -0.00035 0.00012 1.93279 A6 1.94005 0.00020 -0.00049 0.00043 -0.00006 1.94000 A7 1.91031 0.00002 -0.00021 -0.00012 -0.00033 1.90998 A8 1.95311 -0.00006 0.00003 0.00025 0.00028 1.95339 A9 1.75720 -0.00001 0.00044 -0.00005 0.00039 1.75759 A10 1.90054 0.00008 0.00043 0.00008 0.00051 1.90105 A11 1.89924 -0.00004 -0.00045 0.00000 -0.00045 1.89880 A12 1.93630 0.00005 0.00038 -0.00018 0.00019 1.93649 A13 1.89022 0.00000 -0.00008 0.00014 0.00006 1.89027 A14 1.88210 -0.00009 -0.00028 0.00015 -0.00013 1.88197 A15 1.95420 0.00001 0.00002 -0.00018 -0.00016 1.95404 A16 1.89430 0.00002 0.00019 0.00002 0.00021 1.89451 A17 1.88594 0.00000 0.00001 0.00003 0.00004 1.88598 A18 1.83946 -0.00003 0.00003 -0.00010 -0.00006 1.83939 A19 1.90835 0.00000 0.00014 -0.00007 0.00007 1.90843 A20 1.99038 0.00000 -0.00015 0.00006 -0.00009 1.99029 A21 1.94111 0.00000 -0.00022 0.00006 -0.00016 1.94095 A22 2.08933 0.00001 0.00019 -0.00002 0.00017 2.08950 A23 2.09216 0.00000 0.00011 -0.00008 0.00003 2.09219 A24 2.09345 0.00000 -0.00023 0.00003 -0.00020 2.09325 A25 2.08570 -0.00006 -0.00013 -0.00006 -0.00019 2.08551 A26 2.13386 0.00039 0.00144 0.00013 0.00157 2.13543 A27 1.89998 0.00001 0.00040 0.00031 0.00070 1.90068 A28 1.89576 -0.00003 -0.00014 0.00012 -0.00001 1.89574 A29 2.11631 -0.00016 -0.00016 -0.00021 -0.00037 2.11594 A30 2.07239 0.00010 -0.00002 0.00008 0.00006 2.07245 A31 2.09290 0.00005 0.00016 0.00011 0.00027 2.09317 A32 2.15316 -0.00014 -0.00079 -0.00004 -0.00083 2.15233 A33 1.84233 0.00000 -0.00039 -0.00001 -0.00041 1.84193 A34 1.91346 0.00002 0.00023 0.00020 0.00043 1.91389 A35 1.94795 -0.00002 -0.00019 -0.00004 -0.00023 1.94772 A36 1.91033 0.00002 0.00026 -0.00007 0.00019 1.91052 A37 1.92429 0.00000 -0.00002 0.00000 -0.00002 1.92426 A38 1.92371 -0.00001 0.00011 -0.00008 0.00003 1.92375 A39 1.91736 0.00000 -0.00011 0.00008 -0.00003 1.91732 A40 1.89368 0.00005 0.00078 0.00010 0.00088 1.89455 A41 1.93746 -0.00006 -0.00151 -0.00066 -0.00218 1.93529 A42 1.93765 -0.00008 0.00031 0.00018 0.00049 1.93814 A43 1.91589 0.00000 -0.00005 0.00027 0.00022 1.91611 A44 1.86122 0.00010 0.00060 0.00003 0.00063 1.86185 A45 1.89618 0.00004 0.00036 0.00013 0.00049 1.89667 A46 1.95762 -0.00003 -0.00035 -0.00008 -0.00044 1.95718 A47 1.94066 -0.00017 -0.00048 -0.00001 -0.00049 1.94018 A48 1.90085 -0.00001 0.00002 0.00015 0.00017 1.90102 A49 1.84028 0.00004 0.00055 -0.00002 0.00053 1.84081 A50 1.92391 0.00014 -0.00004 -0.00015 -0.00019 1.92373 A51 1.92673 0.00008 -0.00014 -0.00002 -0.00016 1.92657 A52 1.87164 -0.00001 0.00022 0.00006 0.00028 1.87192 A53 1.94978 -0.00004 -0.00009 -0.00005 -0.00014 1.94964 A54 1.88621 -0.00001 0.00010 0.00006 0.00017 1.88638 A55 1.87726 -0.00004 -0.00028 -0.00014 -0.00042 1.87684 A56 1.95171 0.00002 0.00020 0.00008 0.00028 1.95198 A57 1.94703 0.00005 0.00020 -0.00008 0.00012 1.94715 A58 1.84688 -0.00002 -0.00009 0.00004 -0.00006 1.84682 A59 1.97399 -0.00001 -0.00004 0.00008 0.00004 1.97403 A60 1.87577 -0.00001 -0.00009 -0.00007 -0.00016 1.87561 A61 1.86766 0.00000 0.00011 -0.00003 0.00007 1.86774 A62 1.95137 0.00000 -0.00008 0.00006 -0.00003 1.95134 A63 1.80188 0.00002 -0.00101 0.00030 -0.00071 1.80116 A64 1.97353 0.00008 0.00089 -0.00018 0.00071 1.97425 A65 1.93913 -0.00005 0.00005 -0.00006 0.00000 1.93913 A66 1.87169 -0.00007 0.00071 0.00010 0.00081 1.87249 A67 1.94729 0.00004 -0.00071 -0.00004 -0.00074 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D157 0.94296 0.00002 0.00076 -0.00011 0.00065 0.94362 D158 3.04781 0.00001 0.00072 -0.00019 0.00053 3.04833 D159 -1.21972 -0.00001 0.00144 -0.00037 0.00107 -1.21865 D160 3.01346 0.00001 0.00049 -0.00005 0.00044 3.01390 D161 -1.16488 0.00001 0.00045 -0.00013 0.00032 -1.16456 D162 0.85078 -0.00001 0.00116 -0.00030 0.00086 0.85164 D163 -1.18232 0.00000 0.00090 -0.00028 0.00062 -1.18169 D164 0.92252 -0.00001 0.00086 -0.00036 0.00050 0.92303 D165 2.93819 -0.00002 0.00158 -0.00054 0.00104 2.93923 D166 0.81600 0.00002 0.00013 0.00065 0.00078 0.81678 D167 2.93057 0.00002 -0.00034 0.00073 0.00039 2.93097 D168 -1.29251 0.00001 0.00016 0.00058 0.00073 -1.29177 D169 -2.31811 -0.00005 -0.00114 -0.00024 -0.00139 -2.31950 D170 -0.27957 0.00001 -0.00102 -0.00005 -0.00108 -0.28065 D171 1.84206 0.00000 -0.00066 -0.00028 -0.00094 1.84112 D172 1.87931 -0.00004 -0.00164 -0.00008 -0.00172 1.87758 D173 -2.36534 0.00001 -0.00152 0.00011 -0.00142 -2.36676 D174 -0.24371 0.00000 -0.00116 -0.00012 -0.00128 -0.24498 D175 -0.16986 -0.00004 -0.00206 0.00005 -0.00201 -0.17188 D176 1.86867 0.00002 -0.00194 0.00024 -0.00171 1.86697 D177 -2.29288 0.00001 -0.00158 0.00001 -0.00157 -2.29444 D178 1.65068 -0.00002 0.00581 -0.00190 0.00392 1.65460 D179 -0.51823 -0.00003 0.00660 -0.00210 0.00450 -0.51373 D180 -2.60156 -0.00003 0.00664 -0.00206 0.00457 -2.59698 D181 0.12973 -0.00003 0.00289 -0.00060 0.00229 0.13202 D182 -2.94466 -0.00003 0.00215 -0.00062 0.00153 -2.94313 D183 -1.47320 -0.00003 -0.00622 0.00063 -0.00559 -1.47879 D184 0.66487 0.00000 -0.00618 0.00067 -0.00551 0.65936 D185 2.74008 0.00000 -0.00586 0.00068 -0.00518 2.73490 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.079948 0.001800 NO RMS Displacement 0.008257 0.001200 NO Predicted change in Energy=-5.238091D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:53:44 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 -4.012876 0.295097 1.688906 2 6 0 -3.099283 -0.922692 -0.187391 3 6 0 -4.071848 -0.076180 -1.019510 4 6 0 -5.428567 -0.030647 -0.304919 5 6 0 -5.211081 0.454809 1.108040 6 1 0 -4.212690 -0.557252 -1.996828 7 1 0 -6.071074 0.681607 -0.839400 8 1 0 -5.976890 1.042264 1.602254 9 1 0 -3.403691 -1.968987 -0.132330 10 8 0 -2.971511 -0.393292 1.137126 11 8 0 -1.773766 -0.783085 -0.654662 12 8 0 -3.602785 1.257629 -1.147064 13 1 0 -2.869666 1.274282 -1.787799 14 8 0 -5.946860 -1.359100 -0.390436 15 1 0 -6.788493 -1.394732 0.090576 16 6 0 -3.513820 1.080857 2.873897 17 8 0 -4.243377 1.197668 3.981776 18 8 0 -2.450211 1.668336 2.781558 19 6 0 -5.364625 0.343402 4.285544 20 1 0 -5.340401 0.203083 5.366619 21 1 0 -6.294845 0.843536 4.003926 22 1 0 -5.285232 -0.619571 3.777653 23 6 0 -0.060429 -0.819748 -2.231450 24 6 0 1.014603 -1.206271 -0.090886 25 6 0 0.851636 -2.674731 -0.509911 26 6 0 -0.591031 -2.933155 -1.027392 27 6 0 -1.214655 -1.654312 -1.635544 28 1 0 0.540130 -1.441415 -2.900970 29 1 0 1.007453 -3.290438 0.389942 30 1 0 -0.491303 -3.668791 -1.837529 31 1 0 -1.956805 -1.917539 -2.398900 32 1 0 0.328064 -0.999709 0.738944 33 8 0 0.730767 -0.308615 -1.159406 34 8 0 2.312365 -0.961805 0.422473 35 8 0 1.744631 -3.024239 -1.546801 36 1 0 2.663040 -2.975802 -1.197060 37 8 0 -1.472466 -3.382572 -0.014467 38 1 0 -1.240807 -4.296782 0.212419 39 6 0 -0.599163 0.388178 -2.992721 40 8 0 -0.620913 0.148992 -4.298453 41 8 0 -1.003395 1.417361 -2.472203 42 6 0 -1.163355 1.190658 -5.148103 43 1 0 -2.215941 1.359985 -4.909710 44 1 0 -0.599764 2.114825 -5.008045 45 1 0 -1.052751 0.815451 -6.163820 46 6 0 3.886115 0.804715 0.736950 47 6 0 5.984263 -0.298680 0.902968 48 6 0 5.778297 -0.554578 -0.609671 49 6 0 4.368998 -1.093332 -0.884092 50 6 0 3.258101 -0.155917 -0.284237 51 1 0 4.450540 1.568622 0.183994 52 1 0 6.510651 -1.307352 -0.931309 53 1 0 4.243455 -1.165112 -1.967261 54 1 0 2.766564 0.408414 -1.072220 55 1 0 6.315239 -1.210302 1.409355 56 8 0 4.772096 0.052711 1.570196 57 8 0 6.951062 0.720080 1.000391 58 1 0 7.322506 0.723693 1.896151 59 8 0 5.907403 0.637388 -1.368217 60 1 0 6.712715 1.084142 -1.054287 61 8 0 4.253335 -2.424835 -0.374378 62 1 0 3.868332 -2.345666 0.517004 63 6 0 2.824247 1.550933 1.552829 64 8 0 3.121445 2.115532 2.719483 65 8 0 1.697915 1.699552 1.107402 66 6 0 4.452321 2.234854 3.268698 67 1 0 4.720159 1.320901 3.799161 68 1 0 5.188894 2.447761 2.492183 69 1 0 4.387311 3.073178 3.963017 70 19 0 -0.879200 1.673269 0.496896 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1325989 0.0566329 0.0482263 Leave Link 202 at Thu Oct 23 02:53:44 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 5885.6718529843 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 23 02:53:44 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= 9.84D-04 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= 647 648 648 648 648 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:53:46 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 02:53:46 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_input0081-185347/Gau-62841.chk" B after Tr= 0.001507 0.000782 -0.000580 Rot= 1.000000 -0.000018 0.000112 0.000086 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= -2771.83147727839 Leave Link 401 at Thu Oct 23 02:53:57 2014, MaxMem= 1048576000 cpu: 91.2 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00506455452 DIIS: error= 3.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00506455452 IErMin= 1 ErrMin= 3.82D-04 ErrMax= 3.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 1.90D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 RMSDP=3.65D-05 MaxDP=4.56D-03 OVMax= 4.22D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.65D-05 CP: 1.00D+00 E= -2772.00543462941 Delta-E= -0.000370074895 Rises=F Damp=F DIIS: error= 5.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00543462941 IErMin= 2 ErrMin= 5.20D-05 ErrMax= 5.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-06 BMatP= 1.90D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.707D-01 0.107D+01 Coeff: -0.707D-01 0.107D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.12D-06 MaxDP=5.21D-04 DE=-3.70D-04 OVMax= 7.91D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.18D-06 CP: 1.00D+00 1.08D+00 E= -2772.00543873174 Delta-E= -0.000004102327 Rises=F Damp=F DIIS: error= 3.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00543873174 IErMin= 3 ErrMin= 3.10D-05 ErrMax= 3.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 3.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-01 0.481D+00 0.557D+00 Coeff: -0.383D-01 0.481D+00 0.557D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.63D-06 MaxDP=3.01D-04 DE=-4.10D-06 OVMax= 4.08D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.97D-06 CP: 1.00D+00 1.09D+00 5.92D-01 E= -2772.00543962664 Delta-E= -0.000000894905 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00543962664 IErMin= 4 ErrMin= 2.15D-05 ErrMax= 2.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-07 BMatP= 1.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.159D+00 0.387D+00 0.469D+00 Coeff: -0.141D-01 0.159D+00 0.387D+00 0.469D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=1.67D-04 DE=-8.95D-07 OVMax= 2.23D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.05D-07 CP: 1.00D+00 1.09D+00 7.20D-01 6.18D-01 E= -2772.00544019324 Delta-E= -0.000000566592 Rises=F Damp=F DIIS: error= 4.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00544019324 IErMin= 5 ErrMin= 4.49D-06 ErrMax= 4.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-08 BMatP= 7.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-02 0.520D-01 0.177D+00 0.264D+00 0.512D+00 Coeff: -0.505D-02 0.520D-01 0.177D+00 0.264D+00 0.512D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.33D-07 MaxDP=3.36D-05 DE=-5.67D-07 OVMax= 4.51D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.23D-07 CP: 1.00D+00 1.09D+00 7.43D-01 6.52D-01 6.40D-01 E= -2772.00544022002 Delta-E= -0.000000026779 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00544022002 IErMin= 6 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-09 BMatP= 3.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.769D-03-0.135D-01 0.363D-02 0.337D-01 0.292D+00 0.683D+00 Coeff: 0.769D-03-0.135D-01 0.363D-02 0.337D-01 0.292D+00 0.683D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=9.45D-06 DE=-2.68D-08 OVMax= 1.94D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.06D-08 CP: 1.00D+00 1.09D+00 7.48D-01 6.73D-01 7.47D-01 CP: 7.50D-01 E= -2772.00544022425 Delta-E= -0.000000004235 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00544022425 IErMin= 7 ErrMin= 2.56D-07 ErrMax= 2.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-10 BMatP= 5.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.641D-03-0.957D-02-0.731D-02 0.315D-02 0.122D+00 0.345D+00 Coeff-Com: 0.546D+00 Coeff: 0.641D-03-0.957D-02-0.731D-02 0.315D-02 0.122D+00 0.345D+00 Coeff: 0.546D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=2.25D-06 DE=-4.23D-09 OVMax= 4.16D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.39D-08 CP: 1.00D+00 1.09D+00 7.49D-01 6.76D-01 7.62D-01 CP: 7.81D-01 7.23D-01 E= -2772.00544022440 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00544022440 IErMin= 8 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-11 BMatP= 3.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-03-0.258D-02-0.417D-02-0.395D-02 0.158D-01 0.663D-01 Coeff-Com: 0.272D+00 0.657D+00 Coeff: 0.196D-03-0.258D-02-0.417D-02-0.395D-02 0.158D-01 0.663D-01 Coeff: 0.272D+00 0.657D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=1.06D-06 DE=-1.46D-10 OVMax= 2.67D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.71D-09 CP: 1.00D+00 1.09D+00 7.49D-01 6.77D-01 7.65D-01 CP: 7.95D-01 8.02D-01 7.96D-01 E= -2772.00544022435 Delta-E= 0.000000000049 Rises=F Damp=F DIIS: error= 7.58D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2772.00544022440 IErMin= 9 ErrMin= 7.58D-08 ErrMax= 7.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 3.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-04-0.200D-03-0.160D-02-0.308D-02-0.787D-02-0.775D-02 Coeff-Com: 0.970D-01 0.434D+00 0.490D+00 Coeff: 0.294D-04-0.200D-03-0.160D-02-0.308D-02-0.787D-02-0.775D-02 Coeff: 0.970D-01 0.434D+00 0.490D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=6.04D-09 MaxDP=5.02D-07 DE= 4.91D-11 OVMax= 1.37D-06 SCF Done: E(RB3LYP) = -2772.00544022 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0072 KE= 2.752191202719D+03 PE=-1.825366829158D+04 EE= 6.843799795655D+03 Leave Link 502 at Thu Oct 23 02:56:17 2014, MaxMem= 1048576000 cpu: 1112.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:56:18 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 02:56:18 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 Thu Oct 23 02:57:08 2014, MaxMem= 1048576000 cpu: 400.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.78583197D-01-3.17405120D-01 2.36880536D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098665 -0.000115245 -0.000031581 2 6 0.000388844 -0.000088188 -0.000224711 3 6 -0.000159017 -0.000212720 0.000079988 4 6 0.000062278 0.000099945 0.000002479 5 6 -0.000045670 0.000061046 0.000021278 6 1 0.000000160 0.000017887 -0.000009773 7 1 0.000001401 0.000006123 -0.000008163 8 1 -0.000005965 -0.000015763 0.000024219 9 1 -0.000056358 0.000003890 0.000011920 10 8 0.000004896 0.000144465 0.000159971 11 8 -0.000360793 -0.000040265 -0.000095758 12 8 -0.000040494 0.000205225 0.000028820 13 1 0.000013783 -0.000029471 -0.000014206 14 8 0.000028227 -0.000060287 -0.000041950 15 1 0.000009040 0.000013389 0.000015640 16 6 0.000110190 0.000039063 -0.000070017 17 8 -0.000153134 0.000051292 0.000011494 18 8 -0.000088072 -0.000062393 0.000067639 19 6 0.000088478 0.000029435 0.000011833 20 1 0.000003686 -0.000015611 0.000003484 21 1 -0.000007767 -0.000018691 0.000000639 22 1 -0.000008522 -0.000012469 -0.000013439 23 6 0.000010389 0.000074273 0.000031476 24 6 0.000016600 0.000056715 -0.000226195 25 6 -0.000108232 -0.000005515 0.000100633 26 6 0.000091052 0.000003461 0.000002993 27 6 0.000039012 -0.000015172 0.000015649 28 1 0.000009883 -0.000004821 0.000032100 29 1 0.000027651 0.000000996 -0.000016249 30 1 -0.000008296 -0.000000648 -0.000006005 31 1 0.000019188 -0.000008153 0.000017222 32 1 0.000008975 -0.000005097 0.000023289 33 8 0.000017179 -0.000055926 0.000153780 34 8 0.000108418 0.000066402 0.000066919 35 8 0.000056742 0.000011766 -0.000087583 36 1 0.000003260 -0.000015399 0.000051501 37 8 -0.000014712 -0.000018512 -0.000000210 38 1 0.000009289 0.000002491 0.000004368 39 6 0.000106451 -0.000080188 -0.000202692 40 8 -0.000173102 0.000021061 0.000017058 41 8 -0.000017049 -0.000048360 0.000070820 42 6 0.000019279 0.000045689 -0.000019266 43 1 -0.000007078 -0.000010035 -0.000005272 44 1 -0.000008279 -0.000001334 0.000009237 45 1 0.000002373 -0.000003026 0.000003437 46 6 -0.000066609 0.000139145 -0.000057752 47 6 -0.000115280 0.000069488 0.000021901 48 6 0.000046637 -0.000026843 0.000086888 49 6 0.000018898 -0.000054716 0.000037092 50 6 -0.000183993 -0.000174295 0.000059675 51 1 0.000002171 -0.000011467 0.000011332 52 1 0.000010659 0.000020497 0.000000184 53 1 0.000039520 -0.000032854 -0.000002768 54 1 0.000010812 0.000027666 -0.000019520 55 1 0.000016947 -0.000020612 -0.000002477 56 8 0.000129425 -0.000085991 -0.000037243 57 8 0.000004146 0.000025923 -0.000089218 58 1 0.000002570 -0.000009466 0.000048763 59 8 -0.000033546 0.000047317 0.000005754 60 1 0.000007204 -0.000009634 -0.000020023 61 8 -0.000146112 0.000093381 -0.000027687 62 1 0.000099683 -0.000032024 -0.000030925 63 6 0.000117527 -0.000060753 0.000090352 64 8 0.000053805 0.000060280 -0.000009440 65 8 0.000024370 0.000007156 -0.000035907 66 6 -0.000094825 -0.000042229 -0.000028055 67 1 0.000006798 0.000001847 0.000006992 68 1 -0.000000153 0.000014050 -0.000004404 69 1 0.000006292 0.000001399 0.000010140 70 19 -0.000049795 0.000041410 0.000019528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388844 RMS 0.000074779 Leave Link 716 at Thu Oct 23 02:57:08 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000237576 RMS 0.000048841 Search for a local minimum. Step number 75 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .48841D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 DE= -9.88D-06 DEPred=-5.24D-06 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 4.7299D+00 3.2106D-01 Trust test= 1.89D+00 RLast= 1.07D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 1 0 1 1 1 1 1 1 ITU= 1 0 0 1 1 1 1 0 1 1 1 0 0 -1 1 0 1 0 0 -1 ITU= 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00069 0.00208 0.00234 0.00319 0.00344 Eigenvalues --- 0.00395 0.00444 0.00577 0.00596 0.00703 Eigenvalues --- 0.00802 0.00865 0.00929 0.01021 0.01272 Eigenvalues --- 0.01349 0.01420 0.01480 0.01565 0.01587 Eigenvalues --- 0.01687 0.01754 0.01865 0.01894 0.02012 Eigenvalues --- 0.02340 0.02403 0.02430 0.02639 0.02857 Eigenvalues --- 0.03211 0.03394 0.03597 0.03933 0.04090 Eigenvalues --- 0.04296 0.04421 0.04530 0.04582 0.04658 Eigenvalues --- 0.04779 0.04908 0.04993 0.05098 0.05142 Eigenvalues --- 0.05229 0.05341 0.05553 0.05721 0.05920 Eigenvalues --- 0.05993 0.06131 0.06146 0.06398 0.06463 Eigenvalues --- 0.06513 0.06665 0.06797 0.06944 0.07178 Eigenvalues --- 0.07242 0.07287 0.07512 0.07610 0.07691 Eigenvalues --- 0.07706 0.08223 0.08559 0.08841 0.09130 Eigenvalues --- 0.09436 0.09832 0.10107 0.10251 0.10363 Eigenvalues --- 0.10412 0.10593 0.10718 0.10812 0.10875 Eigenvalues --- 0.11211 0.12269 0.12625 0.13254 0.14496 Eigenvalues --- 0.14933 0.15105 0.15228 0.15515 0.15793 Eigenvalues --- 0.15849 0.15957 0.15961 0.16003 0.16014 Eigenvalues --- 0.16025 0.16097 0.16149 0.16223 0.16409 Eigenvalues --- 0.16472 0.16752 0.17123 0.17279 0.17497 Eigenvalues --- 0.17794 0.18046 0.18111 0.18271 0.19995 Eigenvalues --- 0.20415 0.20656 0.21162 0.22222 0.22282 Eigenvalues --- 0.22505 0.23204 0.23881 0.24163 0.24232 Eigenvalues --- 0.24903 0.25037 0.25122 0.25539 0.26010 Eigenvalues --- 0.26340 0.26546 0.26687 0.26965 0.27426 Eigenvalues --- 0.27750 0.27955 0.28389 0.28960 0.29610 Eigenvalues --- 0.30285 0.30757 0.30885 0.31199 0.31463 Eigenvalues --- 0.31478 0.31559 0.31633 0.31778 0.31804 Eigenvalues --- 0.31874 0.31946 0.32097 0.32157 0.32207 Eigenvalues --- 0.32810 0.33781 0.33925 0.33998 0.34024 Eigenvalues --- 0.34134 0.34210 0.34253 0.34316 0.34398 Eigenvalues --- 0.34404 0.34556 0.35187 0.36315 0.36880 Eigenvalues --- 0.38502 0.39189 0.40558 0.41179 0.41523 Eigenvalues --- 0.42200 0.42573 0.42960 0.43398 0.44125 Eigenvalues --- 0.44237 0.44668 0.44744 0.45093 0.45622 Eigenvalues --- 0.46029 0.46304 0.47536 0.47783 0.48416 Eigenvalues --- 0.51856 0.52567 0.53324 0.55451 0.56395 Eigenvalues --- 0.56899 0.57440 0.57834 0.58017 0.58163 Eigenvalues --- 0.59232 0.60105 0.72236 0.83001 0.95326 Eigenvalues --- 0.97336 0.98815 1.70547 2.32217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 75 74 73 72 71 RFO step: Lambda=-1.43266992D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.21D-06 SmlDif= 1.00D-05 RMS Error= 0.1140066693D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.35055 0.02151 -0.96678 0.21766 0.37706 Iteration 1 RMS(Cart)= 0.00375339 RMS(Int)= 0.00001759 Iteration 2 RMS(Cart)= 0.00001930 RMS(Int)= 0.00001202 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001202 ITry= 1 IFail=0 DXMaxC= 2.80D-02 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53435 0.00001 -0.00001 0.00006 0.00004 2.53440 R2 2.57917 0.00000 -0.00011 -0.00002 -0.00013 2.57904 R3 2.84759 0.00000 -0.00001 0.00001 0.00000 2.84759 R4 2.89991 0.00009 0.00012 -0.00004 0.00008 2.89999 R5 2.06182 0.00001 0.00000 0.00005 0.00005 2.06187 R6 2.70629 0.00023 0.00079 0.00005 0.00084 2.70713 R7 2.66902 -0.00024 -0.00089 -0.00020 -0.00109 2.66793 R8 2.89899 -0.00011 -0.00024 -0.00013 -0.00037 2.89862 R9 2.07562 0.00000 0.00000 0.00001 0.00001 2.07563 R10 2.68270 0.00016 0.00033 0.00009 0.00042 2.68312 R11 2.85306 -0.00004 -0.00011 0.00000 -0.00011 2.85295 R12 2.07508 0.00001 -0.00001 0.00002 0.00001 2.07509 R13 2.69955 0.00003 0.00018 -0.00003 0.00015 2.69970 R14 2.04912 0.00001 -0.00002 0.00000 -0.00001 2.04911 R15 2.69495 0.00001 -0.00010 0.00003 -0.00007 2.69488 R16 1.84021 0.00002 -0.00012 0.00004 -0.00009 1.84012 R17 1.83312 0.00000 0.00003 -0.00002 0.00001 1.83313 R18 2.51646 0.00005 0.00023 0.00001 0.00024 2.51669 R19 2.30277 -0.00011 -0.00012 -0.00002 -0.00014 2.30263 R20 2.72491 -0.00005 0.00034 -0.00022 0.00012 2.72502 R21 2.06058 0.00000 -0.00002 0.00002 0.00000 2.06058 R22 2.06556 0.00000 -0.00005 0.00003 -0.00002 2.06554 R23 2.06281 0.00001 0.00001 0.00001 0.00002 2.06283 R24 2.91768 -0.00001 0.00007 -0.00004 0.00003 2.91771 R25 2.06612 -0.00001 0.00003 -0.00003 0.00000 2.06612 R26 2.69677 0.00015 -0.00025 0.00008 -0.00017 2.69660 R27 2.88383 0.00007 0.00024 0.00003 0.00027 2.88410 R28 2.90214 -0.00003 -0.00006 -0.00009 -0.00015 2.90199 R29 2.07235 0.00001 -0.00001 0.00005 0.00005 2.07240 R30 2.69117 0.00000 0.00009 -0.00016 -0.00007 2.69110 R31 2.67747 0.00009 -0.00011 0.00012 0.00000 2.67748 R32 2.93721 -0.00005 -0.00025 -0.00002 -0.00027 2.93693 R33 2.08137 -0.00001 0.00000 -0.00002 -0.00003 2.08134 R34 2.66896 0.00006 0.00009 0.00007 0.00016 2.66912 R35 2.92401 0.00003 -0.00004 0.00005 0.00001 2.92402 R36 2.07649 0.00000 -0.00001 0.00001 0.00000 2.07649 R37 2.67576 0.00001 0.00009 -0.00001 0.00008 2.67585 R38 2.07249 -0.00002 -0.00006 -0.00001 -0.00006 2.07243 R39 2.70126 -0.00011 -0.00013 -0.00021 -0.00034 2.70092 R40 1.85938 0.00002 -0.00002 0.00004 0.00002 1.85940 R41 1.83306 0.00000 0.00001 -0.00001 0.00000 1.83305 R42 2.50887 -0.00001 0.00021 -0.00003 0.00018 2.50905 R43 2.30946 -0.00001 -0.00016 0.00000 -0.00017 2.30929 R44 7.04726 0.00004 0.00048 0.00151 0.00199 7.04925 R45 2.73927 0.00003 -0.00031 0.00016 -0.00015 2.73912 R46 2.06443 0.00000 0.00006 0.00000 0.00005 2.06448 R47 2.06260 0.00000 0.00002 -0.00002 0.00000 2.06260 R48 2.05685 0.00000 0.00002 -0.00001 0.00001 2.05686 R49 2.90308 0.00009 -0.00003 0.00008 0.00005 2.90313 R50 2.07689 -0.00001 -0.00003 -0.00001 -0.00005 2.07684 R51 2.70222 0.00007 0.00037 -0.00004 0.00034 2.70256 R52 2.89693 -0.00008 -0.00024 0.00000 -0.00024 2.89670 R53 2.92510 -0.00007 0.00000 -0.00014 -0.00014 2.92496 R54 2.06753 0.00002 0.00003 0.00003 0.00006 2.06759 R55 2.69776 -0.00010 -0.00075 0.00011 -0.00064 2.69712 R56 2.66047 0.00001 0.00048 -0.00012 0.00037 2.66083 R57 2.89793 0.00002 0.00001 0.00004 0.00005 2.89799 R58 2.07566 -0.00001 -0.00005 0.00002 -0.00003 2.07563 R59 2.68104 0.00003 -0.00003 0.00006 0.00003 2.68108 R60 2.97154 0.00003 -0.00011 0.00005 -0.00006 2.97148 R61 2.06506 0.00000 0.00000 0.00000 -0.00001 2.06505 R62 2.70309 -0.00007 0.00008 -0.00011 -0.00004 2.70306 R63 2.05363 0.00002 0.00002 0.00001 0.00003 2.05367 R64 1.83252 0.00005 0.00016 -0.00003 0.00013 1.83264 R65 1.83864 -0.00001 -0.00008 0.00003 -0.00005 1.83860 R66 1.84096 -0.00007 -0.00005 -0.00006 -0.00010 1.84086 R67 2.51282 -0.00001 -0.00008 -0.00002 -0.00011 2.51272 R68 2.30602 -0.00001 0.00008 0.00001 0.00009 2.30611 R69 2.73005 -0.00008 0.00018 -0.00017 0.00001 2.73006 R70 2.06009 0.00001 0.00002 0.00001 0.00003 2.06012 R71 2.06218 0.00000 -0.00011 0.00005 -0.00006 2.06212 R72 2.06066 0.00001 0.00002 0.00000 0.00002 2.06068 A1 2.17323 0.00004 0.00032 -0.00008 0.00025 2.17348 A2 2.18266 -0.00022 -0.00073 -0.00002 -0.00075 2.18191 A3 1.90523 0.00018 0.00034 0.00017 0.00051 1.90574 A4 1.96009 -0.00002 -0.00030 -0.00006 -0.00036 1.95973 A5 1.93279 -0.00006 -0.00014 -0.00012 -0.00026 1.93253 A6 1.94000 0.00006 0.00011 0.00011 0.00022 1.94021 A7 1.90998 0.00001 -0.00030 0.00010 -0.00020 1.90977 A8 1.95339 -0.00003 0.00052 0.00015 0.00067 1.95406 A9 1.75759 0.00004 0.00015 -0.00020 -0.00005 1.75754 A10 1.90105 0.00005 0.00046 -0.00013 0.00032 1.90138 A11 1.89880 -0.00001 -0.00025 0.00019 -0.00006 1.89873 A12 1.93649 0.00003 0.00001 0.00013 0.00014 1.93663 A13 1.89027 -0.00001 0.00010 -0.00004 0.00006 1.89034 A14 1.88197 -0.00006 -0.00011 -0.00013 -0.00024 1.88173 A15 1.95404 0.00001 -0.00018 -0.00002 -0.00020 1.95384 A16 1.89451 0.00004 0.00024 0.00004 0.00028 1.89479 A17 1.88598 0.00000 0.00004 -0.00003 0.00001 1.88599 A18 1.83939 -0.00006 -0.00011 -0.00015 -0.00026 1.83914 A19 1.90843 -0.00001 0.00010 -0.00001 0.00009 1.90852 A20 1.99029 0.00001 -0.00013 0.00005 -0.00009 1.99021 A21 1.94095 0.00002 -0.00013 0.00009 -0.00004 1.94091 A22 2.08950 0.00000 0.00015 0.00007 0.00022 2.08972 A23 2.09219 -0.00001 -0.00003 -0.00004 -0.00007 2.09213 A24 2.09325 0.00001 -0.00009 0.00002 -0.00007 2.09317 A25 2.08551 -0.00004 -0.00027 -0.00010 -0.00038 2.08513 A26 2.13543 0.00009 0.00166 -0.00010 0.00156 2.13699 A27 1.90068 -0.00005 -0.00006 -0.00017 -0.00023 1.90046 A28 1.89574 -0.00004 -0.00014 -0.00005 -0.00019 1.89556 A29 2.11594 -0.00011 -0.00050 0.00005 -0.00044 2.11550 A30 2.07245 0.00011 0.00025 0.00011 0.00036 2.07280 A31 2.09317 -0.00001 0.00019 -0.00016 0.00003 2.09321 A32 2.15233 -0.00006 -0.00076 0.00033 -0.00043 2.15190 A33 1.84193 0.00001 -0.00025 0.00011 -0.00014 1.84179 A34 1.91389 0.00002 0.00036 -0.00005 0.00031 1.91420 A35 1.94772 0.00000 -0.00014 0.00011 -0.00004 1.94768 A36 1.91052 0.00000 0.00016 -0.00008 0.00008 1.91060 A37 1.92426 -0.00001 -0.00006 -0.00003 -0.00009 1.92417 A38 1.92375 -0.00002 -0.00008 -0.00005 -0.00012 1.92362 A39 1.91732 0.00002 0.00000 -0.00003 -0.00004 1.91729 A40 1.89455 0.00004 0.00031 -0.00001 0.00030 1.89485 A41 1.93529 -0.00016 -0.00071 -0.00041 -0.00112 1.93416 A42 1.93814 -0.00009 0.00012 -0.00012 0.00000 1.93813 A43 1.91611 0.00004 0.00005 0.00023 0.00029 1.91640 A44 1.86185 0.00015 0.00023 0.00034 0.00058 1.86243 A45 1.89667 0.00002 0.00020 -0.00008 0.00012 1.89679 A46 1.95718 0.00002 -0.00004 0.00013 0.00009 1.95727 A47 1.94018 -0.00023 -0.00026 -0.00012 -0.00038 1.93979 A48 1.90102 -0.00004 -0.00001 -0.00001 -0.00002 1.90100 A49 1.84081 0.00006 0.00014 -0.00010 0.00004 1.84085 A50 1.92373 0.00017 -0.00001 0.00017 0.00016 1.92389 A51 1.92657 0.00005 0.00011 -0.00001 0.00010 1.92666 A52 1.87192 0.00000 0.00010 -0.00001 0.00009 1.87201 A53 1.94964 -0.00005 -0.00021 -0.00012 -0.00033 1.94931 A54 1.88638 0.00000 0.00015 0.00009 0.00024 1.88662 A55 1.87684 0.00001 -0.00016 0.00021 0.00005 1.87689 A56 1.95198 -0.00001 0.00002 -0.00015 -0.00013 1.95185 A57 1.94715 0.00004 0.00015 0.00002 0.00017 1.94731 A58 1.84682 -0.00002 -0.00006 0.00012 0.00006 1.84688 A59 1.97403 0.00000 0.00005 -0.00001 0.00005 1.97408 A60 1.87561 -0.00001 -0.00011 -0.00005 -0.00016 1.87545 A61 1.86774 -0.00001 0.00005 -0.00011 -0.00006 1.86768 A62 1.95134 0.00000 -0.00009 0.00003 -0.00006 1.95129 A63 1.80116 -0.00001 -0.00058 -0.00028 -0.00086 1.80030 A64 1.97425 0.00008 0.00058 -0.00001 0.00057 1.97481 A65 1.93913 -0.00004 0.00008 -0.00002 0.00006 1.93919 A66 1.87249 -0.00003 0.00027 0.00017 0.00044 1.87293 A67 1.94655 0.00003 -0.00027 0.00008 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0.94362 0.00001 0.00081 0.00010 0.00092 0.94453 D158 3.04833 0.00001 0.00069 0.00018 0.00088 3.04921 D159 -1.21865 -0.00001 0.00082 0.00004 0.00086 -1.21779 D160 3.01390 0.00001 0.00084 0.00028 0.00111 3.01502 D161 -1.16456 0.00002 0.00072 0.00036 0.00107 -1.16349 D162 0.85164 0.00000 0.00085 0.00021 0.00106 0.85269 D163 -1.18169 0.00001 0.00093 0.00032 0.00125 -1.18044 D164 0.92303 0.00001 0.00081 0.00040 0.00121 0.92423 D165 2.93923 -0.00001 0.00094 0.00025 0.00119 2.94042 D166 0.81678 0.00001 0.00087 0.00043 0.00130 0.81808 D167 2.93097 0.00002 0.00044 0.00039 0.00083 2.93180 D168 -1.29177 0.00001 0.00073 0.00043 0.00116 -1.29061 D169 -2.31950 -0.00004 -0.00178 0.00005 -0.00173 -2.32123 D170 -0.28065 0.00001 -0.00143 -0.00006 -0.00150 -0.28215 D171 1.84112 -0.00001 -0.00170 -0.00020 -0.00190 1.83922 D172 1.87758 -0.00003 -0.00192 0.00011 -0.00181 1.87577 D173 -2.36676 0.00002 -0.00157 -0.00001 -0.00158 -2.36834 D174 -0.24498 0.00000 -0.00183 -0.00015 -0.00198 -0.24696 D175 -0.17188 0.00000 -0.00185 0.00026 -0.00159 -0.17347 D176 1.86697 0.00005 -0.00150 0.00014 -0.00136 1.86561 D177 -2.29444 0.00003 -0.00177 0.00001 -0.00176 -2.29620 D178 1.65460 -0.00003 0.00072 -0.00209 -0.00137 1.65323 D179 -0.51373 -0.00005 0.00094 -0.00217 -0.00123 -0.51496 D180 -2.59698 -0.00005 0.00107 -0.00219 -0.00112 -2.59811 D181 0.13202 -0.00004 0.00023 -0.00049 -0.00026 0.13176 D182 -2.94313 -0.00002 0.00007 -0.00016 -0.00010 -2.94323 D183 -1.47879 0.00000 -0.00190 0.00099 -0.00091 -1.47970 D184 0.65936 0.00001 -0.00175 0.00096 -0.00079 0.65857 D185 2.73490 0.00001 -0.00162 0.00090 -0.00072 2.73419 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.028044 0.001800 NO RMS Displacement 0.003758 0.001200 NO Predicted change in Energy=-2.058253D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 02:57:08 2014, MaxMem= 1048576000 cpu: 2.0 (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 -4.010381 0.297350 1.686831 2 6 0 -3.098152 -0.920840 -0.189950 3 6 0 -4.071973 -0.075216 -1.021580 4 6 0 -5.427818 -0.029114 -0.305787 5 6 0 -5.209210 0.456236 1.106973 6 1 0 -4.213708 -0.557065 -1.998394 7 1 0 -6.070651 0.683177 -0.839833 8 1 0 -5.975188 1.042596 1.602211 9 1 0 -3.403178 -1.966877 -0.132923 10 8 0 -2.968618 -0.389551 1.134121 11 8 0 -1.773757 -0.781914 -0.658857 12 8 0 -3.603463 1.258850 -1.150941 13 1 0 -2.869853 1.274638 -1.791064 14 8 0 -5.946408 -1.357565 -0.390848 15 1 0 -6.787013 -1.393195 0.091968 16 6 0 -3.512224 1.083353 2.872042 17 8 0 -4.243565 1.200942 3.978813 18 8 0 -2.448698 1.670999 2.780773 19 6 0 -5.361475 0.342649 4.283819 20 1 0 -5.337928 0.205916 5.365365 21 1 0 -6.293680 0.837431 3.999367 22 1 0 -5.277019 -0.621629 3.779206 23 6 0 -0.058778 -0.819651 -2.232639 24 6 0 1.014690 -1.205660 -0.091036 25 6 0 0.851710 -2.674296 -0.509146 26 6 0 -0.590390 -2.932813 -1.027726 27 6 0 -1.213326 -1.654504 -1.637722 28 1 0 0.542148 -1.441054 -2.902076 29 1 0 1.006931 -3.289500 0.391138 30 1 0 -0.490129 -3.669169 -1.837141 31 1 0 -1.954229 -1.918454 -2.401989 32 1 0 0.327686 -0.998271 0.738234 33 8 0 0.731884 -0.308606 -1.160282 34 8 0 2.312262 -0.961649 0.423023 35 8 0 1.745696 -3.024346 -1.545117 36 1 0 2.663749 -2.975841 -1.194423 37 8 0 -1.472966 -3.381173 -0.015264 38 1 0 -1.241412 -4.295085 0.212923 39 6 0 -0.598793 0.387904 -2.993880 40 8 0 -0.629027 0.145222 -4.298894 41 8 0 -0.998611 1.418900 -2.473745 42 6 0 -1.173441 1.186071 -5.148152 43 1 0 -2.224856 1.357330 -4.905875 44 1 0 -0.608063 2.109747 -5.012118 45 1 0 -1.067591 0.808909 -6.163658 46 6 0 3.886399 0.804259 0.739137 47 6 0 5.985164 -0.297815 0.902725 48 6 0 5.778252 -0.553093 -0.609812 49 6 0 4.369081 -1.092841 -0.883088 50 6 0 3.258316 -0.155629 -0.282750 51 1 0 4.450280 1.568898 0.186687 52 1 0 6.511184 -1.304805 -0.932557 53 1 0 4.242643 -1.165180 -1.966112 54 1 0 2.767366 0.409495 -1.070556 55 1 0 6.317891 -1.209396 1.408112 56 8 0 4.773470 0.051732 1.571053 57 8 0 6.951074 0.722097 0.999711 58 1 0 7.323474 0.725188 1.895148 59 8 0 5.905150 0.639509 -1.367762 60 1 0 6.710764 1.086576 -1.055131 61 8 0 4.254307 -2.424231 -0.372931 62 1 0 3.871010 -2.345239 0.519143 63 6 0 2.824640 1.549218 1.556072 64 8 0 3.121224 2.111779 2.723802 65 8 0 1.698564 1.698843 1.110204 66 6 0 4.451707 2.229882 3.274241 67 1 0 4.718462 1.315294 3.804183 68 1 0 5.189047 2.443091 2.498582 69 1 0 4.386565 3.067568 3.969337 70 19 0 -0.878137 1.676139 0.495759 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1325778 0.0566475 0.0482274 Leave Link 202 at Thu Oct 23 02:57:08 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 5885.6401490352 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 23 02:57:08 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= 9.85D-04 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= 650 650 650 650 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 02:57:10 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 Thu Oct 23 02:57:10 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_input0081-185347/Gau-62841.chk" B after Tr= 0.000429 0.000893 -0.000563 Rot= 1.000000 0.000036 0.000052 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= -2771.83144403147 Leave Link 401 at Thu Oct 23 02:57:22 2014, MaxMem= 1048576000 cpu: 91.1 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00536873947 DIIS: error= 1.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00536873947 IErMin= 1 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-05 BMatP= 3.86D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=1.72D-03 OVMax= 1.56D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.67D-05 CP: 1.00D+00 E= -2772.00544335721 Delta-E= -0.000074617748 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00544335721 IErMin= 2 ErrMin= 1.91D-05 ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-07 BMatP= 3.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-01 0.106D+01 Coeff: -0.604D-01 0.106D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=2.01D-04 DE=-7.46D-05 OVMax= 3.69D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.94D-06 CP: 1.00D+00 1.07D+00 E= -2772.00544348081 Delta-E= -0.000000123593 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00544348081 IErMin= 2 ErrMin= 1.91D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 8.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-01 0.631D+00 0.417D+00 Coeff: -0.484D-01 0.631D+00 0.417D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=1.59D-04 DE=-1.24D-07 OVMax= 3.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.86D-07 CP: 1.00D+00 1.08D+00 4.67D-01 E= -2772.00544450262 Delta-E= -0.000001021817 Rises=F Damp=F DIIS: error= 7.48D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00544450262 IErMin= 4 ErrMin= 7.48D-06 ErrMax= 7.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 8.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.192D+00 0.243D+00 0.581D+00 Coeff: -0.166D-01 0.192D+00 0.243D+00 0.581D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.19D-07 MaxDP=5.77D-05 DE=-1.02D-06 OVMax= 9.28D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.71D-07 CP: 1.00D+00 1.09D+00 5.33D-01 6.91D-01 E= -2772.00544458678 Delta-E= -0.000000084154 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00544458678 IErMin= 5 ErrMin= 2.43D-06 ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-02 0.646D-01 0.114D+00 0.356D+00 0.472D+00 Coeff: -0.603D-02 0.646D-01 0.114D+00 0.356D+00 0.472D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=1.72D-05 DE=-8.42D-08 OVMax= 2.12D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 1.09D+00 5.46D-01 7.61D-01 6.43D-01 E= -2772.00544459924 Delta-E= -0.000000012458 Rises=F Damp=F DIIS: error= 5.48D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00544459924 IErMin= 6 ErrMin= 5.48D-07 ErrMax= 5.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-10 BMatP= 1.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-03-0.105D-02 0.164D-01 0.811D-01 0.218D+00 0.686D+00 Coeff: -0.267D-03-0.105D-02 0.164D-01 0.811D-01 0.218D+00 0.686D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.65D-08 MaxDP=5.85D-06 DE=-1.25D-08 OVMax= 8.07D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.30D-08 CP: 1.00D+00 1.09D+00 5.50D-01 7.80D-01 6.88D-01 CP: 7.79D-01 E= -2772.00544459959 Delta-E= -0.000000000351 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00544459959 IErMin= 7 ErrMin= 2.98D-07 ErrMax= 2.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 8.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.540D-03-0.866D-02-0.322D-02 0.874D-02 0.813D-01 0.434D+00 Coeff-Com: 0.487D+00 Coeff: 0.540D-03-0.866D-02-0.322D-02 0.874D-02 0.813D-01 0.434D+00 Coeff: 0.487D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=3.09D-06 DE=-3.51D-10 OVMax= 7.33D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 1.00D+00 1.09D+00 5.51D-01 7.81D-01 7.07D-01 CP: 8.49D-01 5.36D-01 E= -2772.00544459984 Delta-E= -0.000000000251 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00544459984 IErMin= 8 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-11 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-03-0.502D-02-0.372D-02-0.415D-02 0.229D-01 0.176D+00 Coeff-Com: 0.287D+00 0.528D+00 Coeff: 0.348D-03-0.502D-02-0.372D-02-0.415D-02 0.229D-01 0.176D+00 Coeff: 0.287D+00 0.528D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=9.38D-09 MaxDP=8.82D-07 DE=-2.51D-10 OVMax= 2.35D-06 SCF Done: E(RB3LYP) = -2772.00544460 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0072 KE= 2.752190850213D+03 PE=-1.825360154677D+04 EE= 6.843765102919D+03 Leave Link 502 at Thu Oct 23 02:59:27 2014, MaxMem= 1048576000 cpu: 999.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 02:59:28 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 Thu Oct 23 02:59:28 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 03:00:18 2014, MaxMem= 1048576000 cpu: 399.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.76524164D-01-3.20766591D-01 2.40824868D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062545 -0.000072884 0.000030420 2 6 0.000160497 -0.000094114 -0.000067330 3 6 -0.000052915 -0.000080334 0.000029732 4 6 0.000026866 0.000026936 0.000007768 5 6 -0.000042652 0.000029528 -0.000003340 6 1 -0.000002831 0.000010495 -0.000001539 7 1 -0.000001012 0.000005303 -0.000002322 8 1 0.000000616 -0.000008347 0.000020096 9 1 -0.000026558 0.000009061 0.000004750 10 8 -0.000018203 0.000098575 0.000057272 11 8 -0.000171070 0.000060441 -0.000058935 12 8 -0.000012842 0.000094932 0.000041585 13 1 0.000037353 -0.000003886 -0.000018464 14 8 0.000001507 -0.000026195 -0.000008067 15 1 0.000002601 -0.000005577 0.000005879 16 6 0.000021596 0.000002844 -0.000049182 17 8 -0.000120937 -0.000007460 -0.000013337 18 8 -0.000019621 -0.000018515 0.000026340 19 6 0.000088213 0.000045092 0.000007327 20 1 -0.000003758 -0.000015924 0.000005226 21 1 -0.000005170 -0.000008992 0.000014894 22 1 -0.000008653 -0.000008200 -0.000018977 23 6 0.000038523 0.000064967 -0.000019225 24 6 -0.000019593 0.000062344 -0.000183397 25 6 -0.000031817 0.000000955 0.000046350 26 6 0.000044688 0.000005658 0.000002026 27 6 0.000039709 -0.000022374 0.000003212 28 1 0.000013180 -0.000004288 0.000011357 29 1 0.000010038 0.000000026 -0.000008043 30 1 -0.000005352 -0.000000255 -0.000007273 31 1 0.000002769 -0.000008409 0.000015124 32 1 0.000004789 -0.000000239 0.000013993 33 8 0.000010014 -0.000019321 0.000129521 34 8 0.000060323 0.000039037 0.000071547 35 8 0.000011503 -0.000000306 -0.000057152 36 1 0.000001706 -0.000004100 0.000033339 37 8 -0.000000405 -0.000010368 -0.000002761 38 1 0.000006180 -0.000000972 0.000007643 39 6 0.000028765 -0.000150500 -0.000184568 40 8 -0.000058794 -0.000010637 0.000033692 41 8 -0.000012806 -0.000005633 0.000138735 42 6 -0.000012106 0.000061503 -0.000031178 43 1 -0.000001223 -0.000011277 -0.000001928 44 1 -0.000007263 -0.000005155 0.000010968 45 1 0.000004784 -0.000006772 0.000006064 46 6 0.000024997 0.000089703 -0.000030813 47 6 0.000068537 0.000067237 -0.000037988 48 6 -0.000017007 -0.000012935 0.000051043 49 6 0.000023981 -0.000054323 0.000043573 50 6 -0.000146056 -0.000120616 0.000009293 51 1 -0.000004644 -0.000005054 0.000012748 52 1 0.000003466 0.000009748 -0.000010116 53 1 0.000044153 -0.000024365 -0.000001552 54 1 -0.000001988 0.000016828 -0.000007371 55 1 0.000001118 0.000002806 0.000010149 56 8 -0.000025134 -0.000031494 0.000011756 57 8 -0.000019740 -0.000036758 0.000008477 58 1 -0.000006006 0.000009623 -0.000011228 59 8 -0.000017861 0.000026613 -0.000029232 60 1 0.000017390 0.000000560 -0.000004323 61 8 -0.000116304 0.000064307 -0.000045411 62 1 0.000090620 -0.000014116 -0.000010583 63 6 0.000022991 -0.000050583 0.000053125 64 8 0.000065194 0.000067864 0.000010313 65 8 0.000038091 0.000015693 -0.000021591 66 6 -0.000105335 -0.000041604 -0.000008975 67 1 0.000020181 -0.000000293 -0.000007380 68 1 0.000007832 0.000013877 -0.000009088 69 1 0.000003858 -0.000000403 0.000004449 70 19 -0.000015517 0.000001021 -0.000017114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184568 RMS 0.000046999 Leave Link 716 at Thu Oct 23 03:00:18 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000156489 RMS 0.000032802 Search for a local minimum. Step number 76 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32802D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 DE= -4.38D-06 DEPred=-2.06D-06 R= 2.13D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 4.7299D+00 1.2559D-01 Trust test= 2.13D+00 RLast= 4.19D-02 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 1 1 1 1 1 ITU= 1 1 0 0 1 1 1 1 0 1 1 1 0 0 -1 1 0 1 0 0 ITU= -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00065 0.00207 0.00235 0.00323 0.00352 Eigenvalues --- 0.00396 0.00430 0.00584 0.00602 0.00703 Eigenvalues --- 0.00778 0.00889 0.00915 0.01020 0.01135 Eigenvalues --- 0.01349 0.01374 0.01477 0.01571 0.01586 Eigenvalues --- 0.01627 0.01704 0.01855 0.01874 0.02000 Eigenvalues --- 0.02325 0.02388 0.02460 0.02509 0.02873 Eigenvalues --- 0.03241 0.03413 0.03599 0.03895 0.04080 Eigenvalues --- 0.04308 0.04416 0.04533 0.04605 0.04654 Eigenvalues --- 0.04783 0.04927 0.04985 0.05093 0.05139 Eigenvalues --- 0.05249 0.05354 0.05555 0.05717 0.05925 Eigenvalues --- 0.05988 0.06131 0.06157 0.06400 0.06454 Eigenvalues --- 0.06511 0.06652 0.06804 0.06949 0.07179 Eigenvalues --- 0.07250 0.07285 0.07508 0.07586 0.07679 Eigenvalues --- 0.07732 0.08202 0.08537 0.08814 0.09148 Eigenvalues --- 0.09468 0.09868 0.10108 0.10258 0.10362 Eigenvalues --- 0.10420 0.10602 0.10725 0.10812 0.10888 Eigenvalues --- 0.11223 0.12246 0.12621 0.13274 0.14462 Eigenvalues --- 0.14962 0.15071 0.15228 0.15533 0.15793 Eigenvalues --- 0.15859 0.15961 0.15980 0.16002 0.16015 Eigenvalues --- 0.16028 0.16079 0.16156 0.16231 0.16314 Eigenvalues --- 0.16487 0.16715 0.17122 0.17261 0.17468 Eigenvalues --- 0.17788 0.18036 0.18120 0.18265 0.19987 Eigenvalues --- 0.20389 0.20614 0.21147 0.21816 0.22272 Eigenvalues --- 0.22491 0.23161 0.23799 0.24116 0.24249 Eigenvalues --- 0.24841 0.24916 0.25098 0.25384 0.25870 Eigenvalues --- 0.26257 0.26513 0.26757 0.26969 0.27427 Eigenvalues --- 0.27703 0.27898 0.28432 0.29107 0.29776 Eigenvalues --- 0.30133 0.30364 0.30787 0.31195 0.31436 Eigenvalues --- 0.31479 0.31561 0.31632 0.31759 0.31783 Eigenvalues --- 0.31842 0.31959 0.32040 0.32165 0.32197 Eigenvalues --- 0.32772 0.33251 0.33935 0.33995 0.33999 Eigenvalues --- 0.34116 0.34208 0.34228 0.34287 0.34332 Eigenvalues --- 0.34400 0.34405 0.35223 0.35839 0.37256 Eigenvalues --- 0.37814 0.39165 0.40597 0.41006 0.41381 Eigenvalues --- 0.42214 0.42278 0.42586 0.43049 0.43700 Eigenvalues --- 0.44144 0.44487 0.44677 0.45091 0.45545 Eigenvalues --- 0.45875 0.46267 0.47389 0.47812 0.48145 Eigenvalues --- 0.51830 0.52373 0.53204 0.55476 0.56372 Eigenvalues --- 0.56902 0.57428 0.57680 0.58016 0.58162 Eigenvalues --- 0.59280 0.60103 0.72827 0.83816 0.95313 Eigenvalues --- 0.97624 0.98611 1.69235 2.27149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 76 75 74 73 72 RFO step: Lambda=-6.94950739D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.47D-06 SmlDif= 1.00D-05 RMS Error= 0.9119279328D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.53663 -0.26876 -0.85755 0.66398 -0.07431 Iteration 1 RMS(Cart)= 0.00241874 RMS(Int)= 0.00001852 Iteration 2 RMS(Cart)= 0.00000865 RMS(Int)= 0.00001805 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001805 ITry= 1 IFail=0 DXMaxC= 1.42D-02 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53440 0.00000 0.00004 0.00003 0.00007 2.53446 R2 2.57904 0.00001 -0.00013 -0.00006 -0.00019 2.57884 R3 2.84759 -0.00004 -0.00007 -0.00007 -0.00014 2.84745 R4 2.89999 0.00003 0.00008 -0.00006 0.00002 2.90000 R5 2.06187 0.00000 0.00004 -0.00002 0.00002 2.06189 R6 2.70713 0.00011 0.00068 0.00003 0.00071 2.70785 R7 2.66793 -0.00007 -0.00089 0.00001 -0.00088 2.66705 R8 2.89862 -0.00002 -0.00025 0.00007 -0.00018 2.89844 R9 2.07563 0.00000 -0.00003 0.00002 -0.00001 2.07562 R10 2.68312 0.00010 0.00042 -0.00004 0.00038 2.68351 R11 2.85295 -0.00004 -0.00006 -0.00003 -0.00009 2.85286 R12 2.07509 0.00001 0.00001 0.00000 0.00001 2.07510 R13 2.69970 0.00002 0.00014 0.00001 0.00015 2.69985 R14 2.04911 0.00001 -0.00001 0.00001 -0.00001 2.04910 R15 2.69488 0.00008 -0.00007 0.00011 0.00005 2.69493 R16 1.84012 0.00004 -0.00003 0.00005 0.00003 1.84015 R17 1.83313 0.00000 0.00002 -0.00001 0.00001 1.83314 R18 2.51669 0.00002 0.00023 -0.00004 0.00019 2.51688 R19 2.30263 -0.00003 -0.00012 0.00003 -0.00009 2.30255 R20 2.72502 -0.00007 0.00002 -0.00015 -0.00013 2.72490 R21 2.06058 0.00001 0.00000 0.00003 0.00003 2.06060 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06553 R23 2.06283 0.00001 0.00003 0.00000 0.00003 2.06287 R24 2.91771 -0.00001 0.00011 -0.00001 0.00011 2.91781 R25 2.06612 0.00000 0.00001 0.00001 0.00002 2.06614 R26 2.69660 0.00009 -0.00004 0.00003 -0.00001 2.69659 R27 2.88410 -0.00005 0.00014 -0.00014 0.00000 2.88410 R28 2.90199 -0.00001 -0.00010 -0.00003 -0.00013 2.90186 R29 2.07240 0.00001 0.00002 0.00002 0.00004 2.07244 R30 2.69110 -0.00005 -0.00009 -0.00013 -0.00023 2.69087 R31 2.67748 0.00006 0.00002 0.00004 0.00006 2.67754 R32 2.93693 -0.00003 -0.00020 -0.00014 -0.00033 2.93660 R33 2.08134 0.00000 -0.00004 0.00001 -0.00004 2.08131 R34 2.66912 0.00002 0.00019 -0.00005 0.00014 2.66926 R35 2.92402 0.00000 -0.00002 0.00006 0.00004 2.92406 R36 2.07649 0.00000 0.00000 0.00000 0.00001 2.07649 R37 2.67585 0.00001 0.00007 -0.00001 0.00006 2.67591 R38 2.07243 -0.00001 -0.00004 -0.00003 -0.00008 2.07235 R39 2.70092 -0.00006 -0.00034 -0.00010 -0.00044 2.70048 R40 1.85940 0.00001 0.00000 0.00002 0.00003 1.85943 R41 1.83305 0.00000 0.00000 0.00001 0.00001 1.83307 R42 2.50905 -0.00002 0.00004 -0.00002 0.00002 2.50907 R43 2.30929 0.00006 -0.00007 0.00003 -0.00004 2.30925 R44 7.04925 -0.00001 0.00209 0.00049 0.00258 7.05183 R45 2.73912 0.00004 -0.00005 0.00009 0.00004 2.73916 R46 2.06448 0.00000 0.00002 0.00000 0.00002 2.06450 R47 2.06260 -0.00001 0.00000 -0.00002 -0.00002 2.06258 R48 2.05686 0.00000 0.00000 -0.00001 0.00000 2.05686 R49 2.90313 0.00009 0.00013 0.00018 0.00031 2.90344 R50 2.07684 -0.00001 -0.00006 -0.00003 -0.00008 2.07676 R51 2.70256 0.00001 0.00027 -0.00004 0.00022 2.70278 R52 2.89670 -0.00003 -0.00016 0.00004 -0.00012 2.89658 R53 2.92496 -0.00002 -0.00007 0.00003 -0.00005 2.92491 R54 2.06759 0.00001 0.00005 0.00000 0.00004 2.06763 R55 2.69712 0.00002 -0.00049 0.00017 -0.00031 2.69680 R56 2.66083 -0.00004 0.00026 -0.00015 0.00011 2.66094 R57 2.89799 0.00000 0.00005 0.00000 0.00004 2.89803 R58 2.07563 0.00000 -0.00003 0.00001 -0.00002 2.07560 R59 2.68108 0.00003 0.00005 0.00007 0.00012 2.68119 R60 2.97148 0.00005 0.00000 0.00014 0.00013 2.97162 R61 2.06505 0.00000 -0.00002 -0.00002 -0.00004 2.06501 R62 2.70306 -0.00006 -0.00009 -0.00006 -0.00015 2.70290 R63 2.05367 0.00001 0.00004 0.00001 0.00005 2.05372 R64 1.83264 -0.00001 0.00010 -0.00005 0.00005 1.83269 R65 1.83860 0.00001 -0.00003 0.00004 0.00001 1.83861 R66 1.84086 -0.00005 -0.00010 -0.00004 -0.00014 1.84072 R67 2.51272 0.00001 -0.00004 0.00003 -0.00001 2.51270 R68 2.30611 -0.00003 0.00006 -0.00001 0.00005 2.30616 R69 2.73006 -0.00008 -0.00007 -0.00009 -0.00015 2.72991 R70 2.06012 0.00000 0.00002 -0.00001 0.00001 2.06013 R71 2.06212 0.00001 -0.00003 0.00004 0.00001 2.06213 R72 2.06068 0.00000 0.00001 0.00000 0.00001 2.06070 A1 2.17348 0.00003 0.00022 0.00004 0.00026 2.17373 A2 2.18191 -0.00013 -0.00060 -0.00007 -0.00067 2.18124 A3 1.90574 0.00010 0.00034 -0.00009 0.00025 1.90599 A4 1.95973 0.00002 -0.00024 -0.00003 -0.00027 1.95946 A5 1.93253 -0.00005 -0.00036 -0.00012 -0.00048 1.93205 A6 1.94021 -0.00003 0.00034 -0.00012 0.00022 1.94044 A7 1.90977 0.00000 -0.00015 0.00003 -0.00012 1.90965 A8 1.95406 -0.00001 0.00057 0.00005 0.00061 1.95467 A9 1.75754 0.00009 -0.00016 0.00022 0.00005 1.75760 A10 1.90138 0.00003 0.00020 0.00004 0.00025 1.90162 A11 1.89873 0.00000 0.00001 0.00001 0.00002 1.89876 A12 1.93663 -0.00002 -0.00005 -0.00001 -0.00006 1.93657 A13 1.89034 -0.00002 0.00011 -0.00008 0.00003 1.89036 A14 1.88173 0.00000 -0.00004 -0.00002 -0.00006 1.88167 A15 1.95384 0.00001 -0.00022 0.00006 -0.00016 1.95367 A16 1.89479 0.00002 0.00013 0.00012 0.00025 1.89504 A17 1.88599 0.00001 0.00001 -0.00004 -0.00002 1.88597 A18 1.83914 -0.00003 -0.00018 0.00003 -0.00015 1.83898 A19 1.90852 -0.00001 0.00003 -0.00002 0.00001 1.90853 A20 1.99021 0.00001 -0.00005 0.00003 -0.00003 1.99018 A21 1.94091 0.00001 0.00006 -0.00011 -0.00005 1.94086 A22 2.08972 -0.00001 0.00011 0.00001 0.00012 2.08984 A23 2.09213 -0.00001 -0.00006 -0.00009 -0.00015 2.09198 A24 2.09317 0.00002 -0.00002 0.00007 0.00005 2.09322 A25 2.08513 -0.00001 -0.00028 -0.00001 -0.00030 2.08484 A26 2.13699 -0.00009 0.00110 0.00016 0.00127 2.13826 A27 1.90046 0.00000 -0.00015 -0.00005 -0.00019 1.90027 A28 1.89556 0.00000 -0.00006 -0.00001 -0.00007 1.89549 A29 2.11550 -0.00006 -0.00043 0.00003 -0.00040 2.11509 A30 2.07280 0.00005 0.00034 -0.00007 0.00028 2.07308 A31 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-0.17347 -0.00001 -0.00110 0.00034 -0.00076 -0.17423 D176 1.86561 0.00003 -0.00092 0.00048 -0.00044 1.86517 D177 -2.29620 0.00002 -0.00132 0.00030 -0.00102 -2.29722 D178 1.65323 -0.00003 -0.00216 -0.00213 -0.00429 1.64895 D179 -0.51496 -0.00005 -0.00221 -0.00237 -0.00458 -0.51954 D180 -2.59811 -0.00005 -0.00212 -0.00240 -0.00452 -2.60263 D181 0.13176 -0.00002 -0.00103 0.00069 -0.00034 0.13141 D182 -2.94323 0.00000 -0.00080 0.00057 -0.00023 -2.94346 D183 -1.47970 0.00002 0.00099 0.00024 0.00123 -1.47848 D184 0.65857 0.00002 0.00113 0.00019 0.00132 0.65989 D185 2.73419 0.00001 0.00112 0.00012 0.00124 2.73542 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.014201 0.001800 NO RMS Displacement 0.002420 0.001200 NO Predicted change in Energy=-1.500951D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:00:18 2014, MaxMem= 1048576000 cpu: 2.0 (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 -4.009447 0.298039 1.685715 2 6 0 -3.097664 -0.919182 -0.191952 3 6 0 -4.071876 -0.073351 -1.022931 4 6 0 -5.427437 -0.027182 -0.306806 5 6 0 -5.208594 0.456694 1.106372 6 1 0 -4.213946 -0.554855 -1.999862 7 1 0 -6.070048 0.685854 -0.840140 8 1 0 -5.974814 1.041814 1.602693 9 1 0 -3.403733 -1.964868 -0.133912 10 8 0 -2.967056 -0.386917 1.132029 11 8 0 -1.773964 -0.781169 -0.661693 12 8 0 -3.603243 1.260895 -1.152229 13 1 0 -2.868978 1.276348 -1.791631 14 8 0 -5.946625 -1.355403 -0.393104 15 1 0 -6.787157 -1.391103 0.089848 16 6 0 -3.512217 1.083904 2.871311 17 8 0 -4.245311 1.202026 3.976984 18 8 0 -2.448622 1.671522 2.781271 19 6 0 -5.361041 0.341215 4.282561 20 1 0 -5.336800 0.204520 5.364111 21 1 0 -6.294564 0.833705 3.998463 22 1 0 -5.274624 -0.622904 3.777938 23 6 0 -0.057464 -0.820084 -2.233186 24 6 0 1.014649 -1.205224 -0.090728 25 6 0 0.851720 -2.674067 -0.507885 26 6 0 -0.589924 -2.932750 -1.027127 27 6 0 -1.212343 -1.654977 -1.638824 28 1 0 0.543941 -1.441365 -2.902323 29 1 0 1.006566 -3.288760 0.392789 30 1 0 -0.489309 -3.669843 -1.835832 31 1 0 -1.952284 -1.919760 -2.403677 32 1 0 0.327329 -0.997262 0.738166 33 8 0 0.732528 -0.308748 -1.160481 34 8 0 2.312022 -0.961271 0.423949 35 8 0 1.746298 -3.024740 -1.543236 36 1 0 2.663996 -2.976587 -1.191522 37 8 0 -1.473266 -3.380107 -0.014842 38 1 0 -1.241620 -4.293657 0.214723 39 6 0 -0.598350 0.387123 -2.994361 40 8 0 -0.633431 0.142724 -4.298945 41 8 0 -0.995498 1.418990 -2.473960 42 6 0 -1.179251 1.183284 -5.147687 43 1 0 -2.230291 1.354562 -4.903758 44 1 0 -0.613706 2.107031 -5.012920 45 1 0 -1.075105 0.805696 -6.163209 46 6 0 3.886784 0.804243 0.739946 47 6 0 5.986162 -0.296541 0.901765 48 6 0 5.778087 -0.552473 -0.610477 49 6 0 4.368941 -1.093108 -0.882243 50 6 0 3.258238 -0.155796 -0.281759 51 1 0 4.450174 1.569082 0.187361 52 1 0 6.511270 -1.303702 -0.933739 53 1 0 4.241840 -1.166311 -1.965110 54 1 0 2.767640 0.409555 -1.069657 55 1 0 6.320479 -1.207619 1.407060 56 8 0 4.774783 0.051654 1.571018 57 8 0 6.951160 0.724418 0.997622 58 1 0 7.324193 0.728030 1.892821 59 8 0 5.903267 0.639946 -1.369117 60 1 0 6.709589 1.087144 -1.058491 61 8 0 4.254912 -2.424308 -0.371652 62 1 0 3.876039 -2.345357 0.522232 63 6 0 2.825417 1.548876 1.557572 64 8 0 3.121732 2.110107 2.726001 65 8 0 1.699580 1.699580 1.111399 66 6 0 4.451843 2.226815 3.277423 67 1 0 4.718268 1.311142 3.805664 68 1 0 5.189609 2.441591 2.502591 69 1 0 4.386475 3.063065 3.974235 70 19 0 -0.876841 1.676681 0.496319 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1325810 0.0566505 0.0482251 Leave Link 202 at Thu Oct 23 03:00:18 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 5885.5918022517 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 23 03:00:18 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= 9.86D-04 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= 649 650 650 650 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 03:00:20 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 Thu Oct 23 03:00:20 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_input0081-185347/Gau-62841.chk" B after Tr= 0.000245 0.000457 -0.000254 Rot= 1.000000 0.000022 0.000025 0.000030 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 03:00:21 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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00541294908 DIIS: error= 7.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00541294908 IErMin= 1 ErrMin= 7.42D-05 ErrMax= 7.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 1.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=9.72D-04 OVMax= 9.17D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 E= -2772.00544624651 Delta-E= -0.000033297425 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00544624651 IErMin= 2 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-07 BMatP= 1.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-01 0.104D+01 Coeff: -0.416D-01 0.104D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=1.31D-04 DE=-3.33D-05 OVMax= 2.93D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.58D-06 CP: 1.00D+00 1.05D+00 E= -2772.00544604835 Delta-E= 0.000000198159 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00544624651 IErMin= 2 ErrMin= 1.15D-05 ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 5.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-01 0.646D+00 0.401D+00 Coeff: -0.472D-01 0.646D+00 0.401D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=1.08D-04 DE= 1.98D-07 OVMax= 2.39D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.30D-07 CP: 1.00D+00 1.07D+00 4.84D-01 E= -2772.00544686225 Delta-E= -0.000000813903 Rises=F Damp=F DIIS: error= 4.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00544686225 IErMin= 4 ErrMin= 4.46D-06 ErrMax= 4.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-08 BMatP= 5.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-01 0.228D+00 0.214D+00 0.578D+00 Coeff: -0.194D-01 0.228D+00 0.214D+00 0.578D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.81D-07 MaxDP=3.43D-05 DE=-8.14D-07 OVMax= 5.89D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.90D-07 CP: 1.00D+00 1.08D+00 5.08D-01 6.78D-01 E= -2772.00544689477 Delta-E= -0.000000032518 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00544689477 IErMin= 5 ErrMin= 1.92D-06 ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 5.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.705D-02 0.754D-01 0.922D-01 0.370D+00 0.469D+00 Coeff: -0.705D-02 0.754D-01 0.922D-01 0.370D+00 0.469D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=1.29D-05 DE=-3.25D-08 OVMax= 1.61D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.14D-08 CP: 1.00D+00 1.08D+00 5.16D-01 7.52D-01 6.56D-01 E= -2772.00544690314 Delta-E= -0.000000008373 Rises=F Damp=F DIIS: error= 3.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00544690314 IErMin= 6 ErrMin= 3.72D-07 ErrMax= 3.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-10 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.845D-03 0.551D-02 0.166D-01 0.106D+00 0.228D+00 0.645D+00 Coeff: -0.845D-03 0.551D-02 0.166D-01 0.106D+00 0.228D+00 0.645D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=4.49D-08 MaxDP=3.84D-06 DE=-8.37D-09 OVMax= 6.68D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.17D-08 CP: 1.00D+00 1.08D+00 5.21D-01 7.73D-01 6.93D-01 CP: 7.50D-01 E= -2772.00544690403 Delta-E= -0.000000000888 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00544690403 IErMin= 7 ErrMin= 2.17D-07 ErrMax= 2.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 5.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-03-0.609D-02-0.104D-02 0.200D-01 0.831D-01 0.392D+00 Coeff-Com: 0.512D+00 Coeff: 0.320D-03-0.609D-02-0.104D-02 0.200D-01 0.831D-01 0.392D+00 Coeff: 0.512D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=2.39D-06 DE=-8.88D-10 OVMax= 5.66D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.08D+00 5.22D-01 7.74D-01 7.08D-01 CP: 8.07D-01 5.26D-01 E= -2772.00544690382 Delta-E= 0.000000000211 Rises=F Damp=F DIIS: error= 9.77D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2772.00544690403 IErMin= 8 ErrMin= 9.77D-08 ErrMax= 9.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-03-0.484D-02-0.307D-02-0.239D-02 0.207D-01 0.156D+00 Coeff-Com: 0.324D+00 0.510D+00 Coeff: 0.324D-03-0.484D-02-0.307D-02-0.239D-02 0.207D-01 0.156D+00 Coeff: 0.324D+00 0.510D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=8.05D-09 MaxDP=7.79D-07 DE= 2.11D-10 OVMax= 2.09D-06 SCF Done: E(RB3LYP) = -2772.00544690 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0072 KE= 2.752190457253D+03 PE=-1.825350536607D+04 EE= 6.843717659657D+03 Leave Link 502 at Thu Oct 23 03:02:26 2014, MaxMem= 1048576000 cpu: 991.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 03:02:26 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 03:02:26 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 Thu Oct 23 03:03:16 2014, MaxMem= 1048576000 cpu: 399.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.70669152D-01-3.25297801D-01 2.42849617D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047055 0.000016452 0.000031773 2 6 -0.000035238 -0.000087627 0.000076140 3 6 0.000040572 0.000037439 -0.000016901 4 6 -0.000004821 -0.000027286 0.000005922 5 6 -0.000018335 -0.000003386 -0.000023794 6 1 -0.000008235 0.000001142 0.000000526 7 1 0.000000439 0.000003800 0.000000548 8 1 -0.000003138 -0.000009508 0.000012058 9 1 0.000002258 -0.000006296 -0.000002016 10 8 -0.000009186 -0.000006747 -0.000054418 11 8 0.000001114 0.000117909 -0.000038632 12 8 -0.000001453 -0.000001322 0.000039345 13 1 0.000025553 -0.000002917 -0.000018963 14 8 -0.000005658 0.000002669 0.000007821 15 1 0.000005000 -0.000010985 0.000002158 16 6 -0.000043270 -0.000020919 0.000002600 17 8 -0.000049754 -0.000002478 -0.000021120 18 8 0.000017729 0.000007026 0.000008717 19 6 0.000051237 0.000011382 0.000005187 20 1 -0.000001660 -0.000014066 0.000003736 21 1 -0.000001163 0.000003955 0.000015643 22 1 -0.000008218 -0.000002595 -0.000011382 23 6 0.000028441 0.000051490 -0.000009657 24 6 0.000004861 0.000043725 -0.000095306 25 6 0.000012052 0.000000086 -0.000015843 26 6 -0.000014490 -0.000003506 0.000010959 27 6 0.000020299 -0.000045658 0.000004144 28 1 0.000001906 -0.000002570 0.000007537 29 1 0.000004866 0.000004251 0.000000400 30 1 -0.000004922 0.000002585 -0.000007948 31 1 -0.000013102 -0.000001091 0.000002842 32 1 -0.000007436 -0.000002108 0.000009232 33 8 -0.000006667 -0.000016901 0.000074929 34 8 0.000014382 0.000010135 0.000064336 35 8 0.000014244 -0.000001868 0.000008872 36 1 0.000007846 0.000013018 0.000005168 37 8 -0.000006463 0.000007249 -0.000004638 38 1 0.000004474 0.000004515 0.000001514 39 6 0.000013694 -0.000132197 -0.000093743 40 8 -0.000025340 0.000005793 0.000029875 41 8 -0.000023278 0.000011776 0.000089399 42 6 -0.000012204 0.000044198 -0.000026268 43 1 -0.000001680 -0.000010211 -0.000001163 44 1 -0.000005487 -0.000005030 0.000007756 45 1 0.000001804 -0.000002831 0.000002685 46 6 0.000045584 0.000009729 -0.000014904 47 6 0.000164521 0.000057078 -0.000058639 48 6 -0.000032326 0.000009215 0.000009792 49 6 0.000011023 -0.000023789 0.000030612 50 6 -0.000047323 -0.000028421 -0.000030402 51 1 -0.000000097 0.000002941 -0.000002932 52 1 -0.000002675 -0.000001444 -0.000007678 53 1 0.000026428 -0.000011491 -0.000004049 54 1 -0.000002148 0.000005562 0.000002002 55 1 -0.000007053 0.000002399 0.000005507 56 8 -0.000094411 0.000008342 0.000033640 57 8 -0.000041796 -0.000053589 0.000034985 58 1 -0.000004265 0.000017134 -0.000032524 59 8 0.000008237 0.000005253 -0.000003935 60 1 -0.000003229 0.000005268 0.000005117 61 8 -0.000084266 0.000033173 -0.000027400 62 1 0.000052152 -0.000010282 -0.000000823 63 6 -0.000037113 -0.000042818 0.000034992 64 8 0.000041308 0.000052103 0.000003055 65 8 0.000053846 0.000009334 -0.000015874 66 6 -0.000060404 -0.000029340 0.000010350 67 1 0.000017513 -0.000000551 -0.000014412 68 1 0.000008815 0.000010456 -0.000008838 69 1 -0.000000665 0.000000221 -0.000001465 70 19 -0.000020283 -0.000006977 -0.000036207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164521 RMS 0.000032061 Leave Link 716 at Thu Oct 23 03:03:16 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000167505 RMS 0.000026350 Search for a local minimum. Step number 77 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26350D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 DE= -2.30D-06 DEPred=-1.50D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 4.7299D+00 8.2991D-02 Trust test= 1.54D+00 RLast= 2.77D-02 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 1 1 1 1 ITU= 1 1 1 0 0 1 1 1 1 0 1 1 1 0 0 -1 1 0 1 0 ITU= 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00064 0.00207 0.00234 0.00319 0.00345 Eigenvalues --- 0.00397 0.00416 0.00573 0.00607 0.00700 Eigenvalues --- 0.00721 0.00840 0.00903 0.01018 0.01044 Eigenvalues --- 0.01325 0.01357 0.01490 0.01530 0.01579 Eigenvalues --- 0.01592 0.01719 0.01851 0.01905 0.02003 Eigenvalues --- 0.02312 0.02386 0.02453 0.02567 0.02892 Eigenvalues --- 0.03250 0.03410 0.03600 0.03894 0.04084 Eigenvalues --- 0.04305 0.04424 0.04532 0.04608 0.04667 Eigenvalues --- 0.04782 0.04930 0.04974 0.05084 0.05155 Eigenvalues --- 0.05260 0.05347 0.05556 0.05719 0.05942 Eigenvalues --- 0.05991 0.06128 0.06144 0.06398 0.06448 Eigenvalues --- 0.06528 0.06663 0.06808 0.06963 0.07180 Eigenvalues --- 0.07254 0.07280 0.07490 0.07597 0.07671 Eigenvalues --- 0.07737 0.08208 0.08610 0.08811 0.09152 Eigenvalues --- 0.09578 0.09868 0.10108 0.10256 0.10363 Eigenvalues --- 0.10420 0.10592 0.10727 0.10809 0.10912 Eigenvalues --- 0.11229 0.12269 0.12659 0.13290 0.14487 Eigenvalues --- 0.14916 0.15014 0.15247 0.15517 0.15773 Eigenvalues --- 0.15857 0.15896 0.15961 0.16009 0.16014 Eigenvalues --- 0.16022 0.16066 0.16154 0.16176 0.16254 Eigenvalues --- 0.16465 0.16752 0.17109 0.17205 0.17431 Eigenvalues --- 0.17812 0.17998 0.18142 0.18290 0.19995 Eigenvalues --- 0.20200 0.20602 0.21303 0.21688 0.22271 Eigenvalues --- 0.22482 0.23148 0.23881 0.24083 0.24247 Eigenvalues --- 0.24665 0.24917 0.25091 0.25281 0.25846 Eigenvalues --- 0.26216 0.26479 0.26687 0.26977 0.27429 Eigenvalues --- 0.27735 0.27912 0.28248 0.29210 0.29663 Eigenvalues --- 0.30316 0.30531 0.30890 0.31210 0.31431 Eigenvalues --- 0.31487 0.31554 0.31632 0.31771 0.31786 Eigenvalues --- 0.31882 0.31959 0.32083 0.32166 0.32191 Eigenvalues --- 0.32836 0.33239 0.33951 0.33991 0.34001 Eigenvalues --- 0.34117 0.34211 0.34217 0.34267 0.34337 Eigenvalues --- 0.34399 0.34405 0.35218 0.36351 0.37267 Eigenvalues --- 0.38616 0.39314 0.40418 0.41049 0.41403 Eigenvalues --- 0.42119 0.42239 0.42588 0.43117 0.43731 Eigenvalues --- 0.44141 0.44471 0.44696 0.45100 0.45458 Eigenvalues --- 0.45805 0.46270 0.47352 0.47779 0.48137 Eigenvalues --- 0.51864 0.52130 0.53189 0.55524 0.56403 Eigenvalues --- 0.56906 0.57380 0.57641 0.58013 0.58164 Eigenvalues --- 0.59286 0.59998 0.72497 0.82702 0.95310 Eigenvalues --- 0.97194 0.98803 1.68270 2.22324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 77 76 75 74 73 RFO step: Lambda=-3.56190239D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.81D-06 SmlDif= 1.00D-05 RMS Error= 0.5998477446D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.36655 -0.25287 -0.20548 0.01486 0.07694 Iteration 1 RMS(Cart)= 0.00169020 RMS(Int)= 0.00001125 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00001111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001111 ITry= 1 IFail=0 DXMaxC= 1.15D-02 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53446 0.00001 0.00004 0.00002 0.00006 2.53453 R2 2.57884 0.00002 -0.00009 0.00005 -0.00004 2.57880 R3 2.84745 -0.00002 -0.00007 -0.00001 -0.00008 2.84737 R4 2.90000 -0.00001 0.00000 0.00007 0.00007 2.90008 R5 2.06189 0.00000 0.00002 0.00000 0.00002 2.06191 R6 2.70785 -0.00002 0.00033 -0.00011 0.00022 2.70806 R7 2.66705 0.00002 -0.00042 0.00010 -0.00032 2.66673 R8 2.89844 0.00001 -0.00010 0.00003 -0.00007 2.89837 R9 2.07562 0.00000 0.00000 0.00001 0.00000 2.07563 R10 2.68351 0.00001 0.00018 -0.00007 0.00011 2.68362 R11 2.85286 -0.00002 -0.00003 -0.00003 -0.00006 2.85280 R12 2.07510 0.00000 0.00001 0.00002 0.00003 2.07513 R13 2.69985 0.00000 0.00006 -0.00002 0.00005 2.69989 R14 2.04910 0.00000 0.00000 0.00001 0.00001 2.04911 R15 2.69493 0.00004 -0.00002 0.00006 0.00004 2.69497 R16 1.84015 0.00003 0.00004 0.00003 0.00007 1.84022 R17 1.83314 0.00000 0.00000 0.00000 0.00000 1.83315 R18 2.51688 0.00000 0.00010 -0.00002 0.00008 2.51696 R19 2.30255 0.00002 -0.00004 0.00002 -0.00002 2.30253 R20 2.72490 -0.00003 -0.00010 -0.00006 -0.00015 2.72474 R21 2.06060 0.00000 0.00002 0.00001 0.00003 2.06063 R22 2.06553 0.00000 0.00000 0.00002 0.00002 2.06556 R23 2.06287 0.00000 0.00002 -0.00001 0.00001 2.06288 R24 2.91781 -0.00002 0.00002 0.00005 0.00007 2.91788 R25 2.06614 0.00000 0.00000 0.00000 0.00000 2.06614 R26 2.69659 0.00006 0.00009 0.00000 0.00009 2.69668 R27 2.88410 -0.00004 0.00002 -0.00005 -0.00004 2.88407 R28 2.90186 -0.00001 -0.00004 -0.00006 -0.00010 2.90176 R29 2.07244 0.00001 0.00002 0.00004 0.00006 2.07250 R30 2.69087 -0.00003 -0.00010 -0.00010 -0.00021 2.69067 R31 2.67754 0.00004 0.00005 0.00003 0.00008 2.67761 R32 2.93660 0.00001 -0.00011 0.00002 -0.00010 2.93651 R33 2.08131 0.00000 -0.00002 0.00001 -0.00002 2.08129 R34 2.66926 0.00000 0.00008 -0.00003 0.00005 2.66932 R35 2.92406 -0.00003 0.00003 -0.00003 -0.00001 2.92405 R36 2.07649 0.00000 0.00001 0.00001 0.00002 2.07651 R37 2.67591 0.00000 0.00002 0.00000 0.00002 2.67593 R38 2.07235 0.00001 -0.00002 0.00000 -0.00002 2.07234 R39 2.70048 0.00000 -0.00024 0.00002 -0.00023 2.70026 R40 1.85943 0.00001 0.00002 0.00002 0.00004 1.85947 R41 1.83307 0.00000 0.00000 -0.00001 0.00000 1.83306 R42 2.50907 -0.00002 -0.00005 -0.00001 -0.00005 2.50902 R43 2.30925 0.00006 0.00001 0.00005 0.00006 2.30931 R44 7.05183 -0.00003 0.00174 -0.00178 -0.00004 7.05180 R45 2.73916 0.00003 0.00006 0.00006 0.00012 2.73927 R46 2.06450 0.00000 0.00000 0.00000 0.00000 2.06449 R47 2.06258 0.00000 -0.00001 -0.00001 -0.00002 2.06256 R48 2.05686 0.00000 0.00000 0.00000 0.00000 2.05685 R49 2.90344 0.00003 0.00016 0.00000 0.00016 2.90360 R50 2.07676 0.00000 -0.00004 0.00001 -0.00003 2.07673 R51 2.70278 -0.00001 0.00010 -0.00004 0.00006 2.70284 R52 2.89658 -0.00002 -0.00005 0.00005 0.00001 2.89659 R53 2.92491 -0.00001 -0.00005 0.00003 -0.00002 2.92489 R54 2.06763 0.00000 0.00003 0.00000 0.00003 2.06766 R55 2.69680 0.00008 -0.00012 0.00020 0.00008 2.69689 R56 2.66094 -0.00006 0.00002 -0.00015 -0.00013 2.66081 R57 2.89803 0.00000 0.00003 0.00001 0.00005 2.89807 R58 2.07560 0.00000 -0.00001 0.00001 0.00000 2.07561 R59 2.68119 0.00000 0.00006 -0.00002 0.00004 2.68124 R60 2.97162 0.00001 0.00006 -0.00007 -0.00001 2.97161 R61 2.06501 0.00000 -0.00002 -0.00001 -0.00003 2.06498 R62 2.70290 -0.00002 -0.00010 -0.00001 -0.00011 2.70279 R63 2.05372 0.00000 0.00003 0.00000 0.00002 2.05374 R64 1.83269 -0.00003 0.00002 -0.00004 -0.00002 1.83267 R65 1.83861 0.00000 0.00001 -0.00001 0.00000 1.83861 R66 1.84072 -0.00002 -0.00008 -0.00002 -0.00010 1.84062 R67 2.51270 0.00001 -0.00001 0.00002 0.00001 2.51272 R68 2.30616 -0.00004 0.00002 -0.00002 0.00000 2.30616 R69 2.72991 -0.00004 -0.00011 -0.00005 -0.00016 2.72975 R70 2.06013 0.00000 0.00000 -0.00001 -0.00001 2.06012 R71 2.06213 0.00001 0.00002 0.00004 0.00006 2.06219 R72 2.06070 0.00000 0.00001 -0.00001 0.00000 2.06069 A1 2.17373 -0.00001 0.00010 -0.00007 0.00002 2.17376 A2 2.18124 -0.00004 -0.00031 0.00010 -0.00021 2.18103 A3 1.90599 0.00005 0.00015 0.00005 0.00021 1.90620 A4 1.95946 0.00004 -0.00011 0.00017 0.00006 1.95952 A5 1.93205 -0.00001 -0.00025 -0.00005 -0.00030 1.93175 A6 1.94044 -0.00009 0.00015 -0.00011 0.00004 1.94047 A7 1.90965 -0.00001 -0.00003 0.00007 0.00004 1.90969 A8 1.95467 0.00001 0.00030 0.00000 0.00030 1.95497 A9 1.75760 0.00006 -0.00005 -0.00011 -0.00017 1.75743 A10 1.90162 0.00000 0.00007 -0.00009 -0.00002 1.90161 A11 1.89876 0.00001 0.00006 0.00008 0.00015 1.89890 A12 1.93657 -0.00003 -0.00005 0.00002 -0.00004 1.93653 A13 1.89036 -0.00002 0.00002 -0.00011 -0.00009 1.89028 A14 1.88167 0.00003 -0.00002 0.00008 0.00006 1.88173 A15 1.95367 0.00001 -0.00008 0.00001 -0.00007 1.95360 A16 1.89504 0.00001 0.00010 -0.00001 0.00009 1.89513 A17 1.88597 0.00001 -0.00001 0.00002 0.00001 1.88598 A18 1.83898 -0.00001 -0.00008 -0.00003 -0.00011 1.83887 A19 1.90853 -0.00001 0.00000 -0.00003 -0.00003 1.90851 A20 1.99018 0.00000 -0.00001 0.00001 -0.00001 1.99018 A21 1.94086 0.00001 0.00001 0.00004 0.00004 1.94090 A22 2.08984 0.00000 0.00005 0.00002 0.00006 2.08990 A23 2.09198 -0.00001 -0.00007 0.00000 -0.00007 2.09191 A24 2.09322 0.00001 0.00004 -0.00001 0.00003 2.09325 A25 2.08484 0.00001 -0.00014 0.00002 -0.00012 2.08472 A26 2.13826 -0.00017 0.00049 -0.00001 0.00048 2.13874 A27 1.90027 0.00000 -0.00019 0.00006 -0.00014 1.90013 A28 1.89549 0.00001 -0.00004 0.00003 -0.00001 1.89548 A29 2.11509 0.00000 -0.00018 0.00012 -0.00006 2.11503 A30 2.07308 0.00001 0.00016 -0.00003 0.00013 2.07321 A31 2.09329 -0.00001 0.00000 -0.00008 -0.00008 2.09321 A32 2.15182 0.00001 0.00001 0.00012 0.00013 2.15195 A33 1.84194 0.00001 0.00009 0.00007 0.00016 1.84210 A34 1.91429 -0.00001 0.00003 -0.00011 -0.00008 1.91422 A35 1.94769 0.00000 0.00003 0.00003 0.00005 1.94774 A36 1.91057 -0.00001 -0.00003 -0.00003 -0.00006 1.91051 A37 1.92413 0.00000 -0.00002 0.00001 -0.00002 1.92412 A38 1.92347 0.00000 -0.00008 0.00003 -0.00006 1.92341 A39 1.91744 0.00003 0.00006 0.00007 0.00013 1.91758 A40 1.89491 0.00003 -0.00006 0.00006 0.00000 1.89491 A41 1.93329 -0.00012 -0.00015 -0.00023 -0.00038 1.93292 A42 1.93817 -0.00004 -0.00005 0.00006 0.00001 1.93818 A43 1.91684 0.00003 0.00017 0.00015 0.00032 1.91716 A44 1.86260 0.00007 0.00003 -0.00013 -0.00010 1.86250 A45 1.89675 0.00002 -0.00006 0.00000 -0.00006 1.89669 A46 1.95745 0.00001 0.00014 -0.00008 0.00006 1.95751 A47 1.93962 -0.00015 -0.00004 -0.00002 -0.00006 1.93956 A48 1.90102 -0.00003 -0.00001 0.00005 0.00004 1.90107 A49 1.84073 0.00005 -0.00012 0.00002 -0.00010 1.84063 A50 1.92400 0.00010 0.00008 0.00002 0.00010 1.92411 A51 1.92669 0.00002 0.00005 -0.00009 -0.00004 1.92665 A52 1.87211 -0.00001 0.00001 -0.00006 -0.00005 1.87206 A53 1.94915 -0.00003 -0.00009 -0.00003 -0.00012 1.94903 A54 1.88680 0.00000 0.00008 0.00003 0.00011 1.88690 A55 1.87685 0.00001 0.00004 0.00011 0.00015 1.87700 A56 1.95176 0.00000 -0.00009 0.00005 -0.00004 1.95172 A57 1.94744 0.00000 0.00005 -0.00001 0.00004 1.94748 A58 1.84692 -0.00001 0.00003 0.00006 0.00009 1.84702 A59 1.97408 0.00002 0.00001 0.00003 0.00004 1.97412 A60 1.87530 0.00000 -0.00006 -0.00007 -0.00013 1.87518 A61 1.86770 -0.00001 -0.00001 -0.00008 -0.00009 1.86761 A62 1.95123 0.00000 -0.00002 0.00006 0.00004 1.95127 A63 1.79979 0.00000 -0.00018 -0.00014 -0.00032 1.79947 A64 1.97526 0.00001 0.00013 0.00005 0.00019 1.97545 A65 1.93917 -0.00002 0.00000 -0.00006 -0.00006 1.93911 A66 1.87321 0.00000 0.00004 0.00016 0.00020 1.87341 A67 1.94631 0.00000 0.00007 0.00001 0.00008 1.94639 A68 1.92596 0.00000 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0.00009 -0.00016 -0.17439 D176 1.86517 0.00002 -0.00013 -0.00022 -0.00035 1.86482 D177 -2.29722 0.00003 -0.00043 -0.00011 -0.00054 -2.29776 D178 1.64895 -0.00002 -0.00244 -0.00134 -0.00378 1.64516 D179 -0.51954 -0.00004 -0.00262 -0.00140 -0.00403 -0.52357 D180 -2.60263 -0.00003 -0.00260 -0.00140 -0.00400 -2.60663 D181 0.13141 -0.00001 -0.00058 -0.00022 -0.00080 0.13061 D182 -2.94346 0.00001 -0.00040 -0.00003 -0.00043 -2.94389 D183 -1.47848 0.00002 0.00127 0.00155 0.00282 -1.47566 D184 0.65989 0.00002 0.00132 0.00152 0.00284 0.66273 D185 2.73542 0.00001 0.00125 0.00142 0.00267 2.73810 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.011455 0.001800 NO RMS Displacement 0.001690 0.001200 NO Predicted change in Energy=-6.864528D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:03:17 2014, MaxMem= 1048576000 cpu: 2.0 (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 -4.009010 0.298761 1.684819 2 6 0 -3.097540 -0.918638 -0.192883 3 6 0 -4.072194 -0.073108 -1.023722 4 6 0 -5.427539 -0.027209 -0.307253 5 6 0 -5.208528 0.456511 1.105917 6 1 0 -4.214521 -0.554646 -2.000600 7 1 0 -6.070413 0.685791 -0.840349 8 1 0 -5.975096 1.040720 1.602782 9 1 0 -3.403728 -1.964249 -0.133930 10 8 0 -2.966280 -0.385307 1.130729 11 8 0 -1.774202 -0.780757 -0.663168 12 8 0 -3.603829 1.261266 -1.153303 13 1 0 -2.869061 1.276493 -1.792186 14 8 0 -5.946432 -1.355566 -0.393626 15 1 0 -6.787128 -1.391393 0.089037 16 6 0 -3.512318 1.084954 2.870369 17 8 0 -4.245947 1.203291 3.975715 18 8 0 -2.448868 1.672862 2.780659 19 6 0 -5.360890 0.341768 4.281774 20 1 0 -5.335524 0.204042 5.363182 21 1 0 -6.294916 0.834171 3.999137 22 1 0 -5.274715 -0.621857 3.776155 23 6 0 -0.056958 -0.820557 -2.233457 24 6 0 1.014687 -1.204531 -0.090529 25 6 0 0.851976 -2.673566 -0.506895 26 6 0 -0.589581 -2.932646 -1.026029 27 6 0 -1.211871 -1.655477 -1.639104 28 1 0 0.544783 -1.441823 -2.902303 29 1 0 1.006950 -3.287707 0.394120 30 1 0 -0.489022 -3.670510 -1.834049 31 1 0 -1.951363 -1.921085 -2.404094 32 1 0 0.327225 -0.996262 0.738212 33 8 0 0.732659 -0.308668 -1.160674 34 8 0 2.311961 -0.960277 0.424364 35 8 0 1.746801 -3.024554 -1.541964 36 1 0 2.664372 -2.976076 -1.189905 37 8 0 -1.473145 -3.378837 -0.013410 38 1 0 -1.241375 -4.292039 0.217405 39 6 0 -0.598375 0.386363 -2.994670 40 8 0 -0.635103 0.141864 -4.299160 41 8 0 -0.994938 1.418368 -2.474026 42 6 0 -1.181538 1.182624 -5.147368 43 1 0 -2.232673 1.353104 -4.903303 44 1 0 -0.616514 2.106600 -5.012085 45 1 0 -1.077209 0.805579 -6.163071 46 6 0 3.887422 0.804351 0.740014 47 6 0 5.987158 -0.295768 0.900560 48 6 0 5.778053 -0.552122 -0.611458 49 6 0 4.368808 -1.093094 -0.882186 50 6 0 3.258361 -0.155512 -0.281667 51 1 0 4.450533 1.569406 0.187473 52 1 0 6.511207 -1.303183 -0.935176 53 1 0 4.241335 -1.166886 -1.964956 54 1 0 2.767998 0.410088 -1.069550 55 1 0 6.322462 -1.206521 1.405818 56 8 0 4.775824 0.051495 1.570470 57 8 0 6.951315 0.725961 0.995676 58 1 0 7.324964 0.730074 1.890601 59 8 0 5.902286 0.640233 -1.370395 60 1 0 6.708633 1.087784 -1.060345 61 8 0 4.254872 -2.424129 -0.371308 62 1 0 3.879749 -2.345140 0.524096 63 6 0 2.826046 1.548614 1.557972 64 8 0 3.121687 2.108416 2.727265 65 8 0 1.700734 1.700627 1.110913 66 6 0 4.451220 2.223118 3.280281 67 1 0 4.717372 1.305684 3.805586 68 1 0 5.189624 2.440628 2.506776 69 1 0 4.385261 3.057004 3.979862 70 19 0 -0.876917 1.677611 0.495360 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1325952 0.0566497 0.0482240 Leave Link 202 at Thu Oct 23 03:03:17 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 5885.6093152723 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 23 03:03:17 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= 9.86D-04 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 Thu Oct 23 03:03:18 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:03:18 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) Initial guess from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0081-185347/Gau-62841.chk" B after Tr= 0.000034 0.000371 -0.000439 Rot= 1.000000 0.000049 0.000005 0.000009 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 03:03:20 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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00543300389 DIIS: error= 7.09D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00543300389 IErMin= 1 ErrMin= 7.09D-05 ErrMax= 7.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-06 BMatP= 7.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 RMSDP=7.30D-06 MaxDP=6.65D-04 OVMax= 5.62D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.30D-06 CP: 1.00D+00 E= -2772.00544753517 Delta-E= -0.000014531281 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00544753517 IErMin= 2 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-07 BMatP= 7.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-01 0.104D+01 Coeff: -0.443D-01 0.104D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=1.16D-04 DE=-1.45D-05 OVMax= 1.58D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 1.00D+00 1.05D+00 E= -2772.00544743889 Delta-E= 0.000000096283 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00544753517 IErMin= 2 ErrMin= 1.01D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-07 BMatP= 2.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-01 0.658D+00 0.392D+00 Coeff: -0.495D-01 0.658D+00 0.392D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=7.49D-05 DE= 9.63D-08 OVMax= 1.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.56D-07 CP: 1.00D+00 1.08D+00 4.89D-01 E= -2772.00544779507 Delta-E= -0.000000356184 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00544779507 IErMin= 4 ErrMin= 3.02D-06 ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 2.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-01 0.242D+00 0.198D+00 0.580D+00 Coeff: -0.207D-01 0.242D+00 0.198D+00 0.580D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.30D-07 MaxDP=2.26D-05 DE=-3.56D-07 OVMax= 3.17D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.80D-07 CP: 1.00D+00 1.08D+00 5.04D-01 6.99D-01 E= -2772.00544780439 Delta-E= -0.000000009321 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00544780439 IErMin= 5 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-09 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-02 0.773D-01 0.800D-01 0.382D+00 0.468D+00 Coeff: -0.734D-02 0.773D-01 0.800D-01 0.382D+00 0.468D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=9.30D-08 MaxDP=1.02D-05 DE=-9.32D-09 OVMax= 1.21D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.74D-08 CP: 1.00D+00 1.08D+00 5.09D-01 7.73D-01 6.43D-01 E= -2772.00544780788 Delta-E= -0.000000003485 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00544780788 IErMin= 6 ErrMin= 2.18D-07 ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 4.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.719D-03 0.418D-02 0.115D-01 0.104D+00 0.219D+00 0.662D+00 Coeff: -0.719D-03 0.418D-02 0.115D-01 0.104D+00 0.219D+00 0.662D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.70D-08 MaxDP=2.06D-06 DE=-3.49D-09 OVMax= 3.68D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 1.00D+00 1.08D+00 5.13D-01 7.93D-01 6.76D-01 CP: 7.38D-01 E= -2772.00544780785 Delta-E= 0.000000000024 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2772.00544780788 IErMin= 7 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-11 BMatP= 1.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-03-0.524D-02-0.868D-03 0.254D-01 0.867D-01 0.396D+00 Coeff-Com: 0.498D+00 Coeff: 0.274D-03-0.524D-02-0.868D-03 0.254D-01 0.867D-01 0.396D+00 Coeff: 0.498D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=1.34D-06 DE= 2.36D-11 OVMax= 3.36D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.53D-09 CP: 1.00D+00 1.08D+00 5.13D-01 7.94D-01 6.88D-01 CP: 7.84D-01 5.01D-01 E= -2772.00544780788 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 5.55D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2772.00544780788 IErMin= 8 ErrMin= 5.55D-08 ErrMax= 5.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-12 BMatP= 4.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-03-0.420D-02-0.227D-02 0.169D-02 0.259D-01 0.164D+00 Coeff-Com: 0.322D+00 0.493D+00 Coeff: 0.285D-03-0.420D-02-0.227D-02 0.169D-02 0.259D-01 0.164D+00 Coeff: 0.322D+00 0.493D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.43D-09 MaxDP=4.34D-07 DE=-3.09D-11 OVMax= 1.14D-06 SCF Done: E(RB3LYP) = -2772.00544781 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0072 KE= 2.752190212608D+03 PE=-1.825354380334D+04 EE= 6.843738827654D+03 Leave Link 502 at Thu Oct 23 03:05:23 2014, MaxMem= 1048576000 cpu: 980.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 03:05:23 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 03:05:23 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 03:06:13 2014, MaxMem= 1048576000 cpu: 398.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.66978539D-01-3.27937370D-01 2.44376827D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003045 0.000011951 0.000028722 2 6 -0.000081969 -0.000044053 0.000115142 3 6 0.000067095 0.000055389 -0.000033206 4 6 -0.000010672 -0.000033956 0.000003107 5 6 0.000003686 -0.000006976 -0.000009531 6 1 0.000001216 -0.000008826 0.000005060 7 1 0.000001133 -0.000005744 0.000001868 8 1 0.000000144 -0.000003424 0.000002625 9 1 0.000010639 -0.000000042 -0.000008129 10 8 -0.000025862 -0.000017950 -0.000043314 11 8 0.000061551 0.000104421 -0.000049728 12 8 0.000018464 -0.000037159 0.000024689 13 1 0.000002585 -0.000003979 -0.000009591 14 8 -0.000019184 0.000014672 0.000010069 15 1 0.000006839 -0.000012521 0.000002200 16 6 -0.000047611 -0.000024455 0.000030262 17 8 -0.000015400 0.000007851 -0.000034978 18 8 0.000037325 0.000010365 -0.000015188 19 6 0.000014435 -0.000015545 0.000010628 20 1 0.000001707 -0.000011786 0.000001845 21 1 0.000004188 0.000004789 0.000012685 22 1 -0.000006575 0.000000609 -0.000006462 23 6 0.000031012 0.000045250 -0.000007136 24 6 0.000028044 0.000025106 -0.000026377 25 6 0.000036570 -0.000002234 -0.000030406 26 6 -0.000013521 0.000000414 -0.000005982 27 6 0.000005779 -0.000022811 0.000007705 28 1 -0.000002504 -0.000002106 0.000002054 29 1 -0.000001276 -0.000004666 0.000002855 30 1 -0.000000082 -0.000003291 0.000001232 31 1 -0.000010091 0.000007692 -0.000007108 32 1 -0.000003249 0.000001502 0.000000950 33 8 -0.000015790 -0.000000480 0.000015315 34 8 -0.000033738 -0.000032844 0.000037861 35 8 -0.000024206 -0.000006879 0.000023268 36 1 0.000003974 0.000004378 0.000008224 37 8 0.000006946 -0.000000806 -0.000004848 38 1 0.000003040 0.000000458 0.000002968 39 6 -0.000037178 -0.000035097 -0.000060090 40 8 0.000007188 -0.000028485 0.000014667 41 8 -0.000007626 0.000005410 0.000074484 42 6 0.000000394 0.000011755 -0.000003541 43 1 -0.000003868 -0.000006513 -0.000000825 44 1 -0.000006044 -0.000001955 0.000004242 45 1 0.000000149 -0.000001512 0.000001358 46 6 0.000014184 -0.000006288 -0.000007536 47 6 0.000114139 0.000034182 -0.000033975 48 6 -0.000015292 0.000023821 -0.000007219 49 6 -0.000005416 -0.000001794 0.000024221 50 6 0.000006067 0.000013491 -0.000023141 51 1 0.000000283 0.000002942 0.000004508 52 1 -0.000001977 -0.000003283 -0.000007533 53 1 0.000012132 -0.000006864 -0.000004518 54 1 -0.000005550 -0.000000529 0.000005123 55 1 -0.000002333 0.000007906 0.000003179 56 8 -0.000080065 0.000008708 0.000019459 57 8 -0.000028238 -0.000044740 0.000013381 58 1 -0.000003538 0.000011468 -0.000020777 59 8 0.000013880 -0.000012923 -0.000007060 60 1 -0.000003913 0.000010053 0.000003329 61 8 -0.000021719 0.000007391 -0.000026254 62 1 0.000018716 0.000001922 0.000001713 63 6 -0.000046243 -0.000004231 -0.000001581 64 8 0.000011556 0.000029297 0.000007027 65 8 0.000020525 0.000011237 -0.000005478 66 6 -0.000012721 -0.000016474 0.000020340 67 1 0.000009402 0.000004796 -0.000010508 68 1 0.000003648 0.000007787 -0.000005830 69 1 -0.000002203 0.000001981 -0.000003138 70 19 0.000020063 -0.000015774 -0.000027380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115142 RMS 0.000024807 Leave Link 716 at Thu Oct 23 03:06:13 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. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000172614 RMS 0.000018866 Search for a local minimum. Step number 78 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18866D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 DE= -9.04D-07 DEPred=-6.86D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.44D-02 DXMaxT set to 2.81D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 1 1 1 ITU= 1 1 1 1 0 0 1 1 1 1 0 1 1 1 0 0 -1 1 0 1 ITU= 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00066 0.00212 0.00236 0.00303 0.00340 Eigenvalues --- 0.00373 0.00400 0.00548 0.00606 0.00626 Eigenvalues --- 0.00725 0.00814 0.00904 0.01019 0.01052 Eigenvalues --- 0.01305 0.01352 0.01459 0.01504 0.01578 Eigenvalues --- 0.01596 0.01717 0.01851 0.01895 0.02010 Eigenvalues --- 0.02308 0.02404 0.02438 0.02570 0.02921 Eigenvalues --- 0.03221 0.03419 0.03598 0.03914 0.04078 Eigenvalues --- 0.04302 0.04424 0.04534 0.04592 0.04662 Eigenvalues --- 0.04780 0.04928 0.04965 0.05085 0.05156 Eigenvalues --- 0.05246 0.05338 0.05553 0.05717 0.05934 Eigenvalues --- 0.06008 0.06121 0.06145 0.06408 0.06449 Eigenvalues --- 0.06529 0.06662 0.06803 0.06974 0.07180 Eigenvalues --- 0.07252 0.07292 0.07488 0.07595 0.07667 Eigenvalues --- 0.07759 0.08219 0.08584 0.08809 0.09133 Eigenvalues --- 0.09527 0.09867 0.10129 0.10252 0.10363 Eigenvalues --- 0.10439 0.10593 0.10719 0.10806 0.10882 Eigenvalues --- 0.11289 0.12261 0.12666 0.13306 0.14470 Eigenvalues --- 0.14952 0.15227 0.15261 0.15555 0.15799 Eigenvalues --- 0.15827 0.15884 0.15971 0.16005 0.16011 Eigenvalues --- 0.16021 0.16070 0.16149 0.16186 0.16303 Eigenvalues --- 0.16607 0.16752 0.17168 0.17294 0.17458 Eigenvalues --- 0.17837 0.18001 0.18147 0.18297 0.19999 Eigenvalues --- 0.20424 0.20688 0.21275 0.22131 0.22304 Eigenvalues --- 0.22491 0.23175 0.23944 0.24112 0.24233 Eigenvalues --- 0.24527 0.24917 0.25112 0.25215 0.25758 Eigenvalues --- 0.26195 0.26400 0.26610 0.26987 0.27428 Eigenvalues --- 0.27849 0.27962 0.28214 0.29112 0.29629 Eigenvalues --- 0.30318 0.30553 0.30836 0.31214 0.31443 Eigenvalues --- 0.31477 0.31549 0.31637 0.31779 0.31789 Eigenvalues --- 0.31889 0.31957 0.32093 0.32161 0.32192 Eigenvalues --- 0.32769 0.33749 0.33923 0.33995 0.34002 Eigenvalues --- 0.34144 0.34213 0.34236 0.34294 0.34396 Eigenvalues --- 0.34403 0.34496 0.35276 0.36313 0.36943 Eigenvalues --- 0.38861 0.39182 0.40422 0.41243 0.41660 Eigenvalues --- 0.42231 0.42532 0.42582 0.43028 0.43889 Eigenvalues --- 0.44150 0.44357 0.44824 0.45100 0.45417 Eigenvalues --- 0.45804 0.46292 0.47463 0.48066 0.48200 Eigenvalues --- 0.51879 0.52121 0.53173 0.55502 0.56426 Eigenvalues --- 0.56924 0.57289 0.57655 0.58012 0.58163 Eigenvalues --- 0.59202 0.59841 0.72043 0.82629 0.95310 Eigenvalues --- 0.96846 0.98877 1.70003 2.17081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 78 77 76 75 74 RFO step: Lambda=-2.07613518D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.88D-06 SmlDif= 1.00D-05 RMS Error= 0.4375759262D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.10093 0.30425 -0.65997 0.19941 0.05538 Iteration 1 RMS(Cart)= 0.00096528 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000636 ITry= 1 IFail=0 DXMaxC= 5.99D-03 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53453 -0.00001 0.00003 0.00001 0.00003 2.53456 R2 2.57880 0.00001 -0.00005 0.00000 -0.00004 2.57876 R3 2.84737 -0.00002 -0.00007 0.00003 -0.00004 2.84733 R4 2.90008 -0.00004 -0.00001 -0.00004 -0.00005 2.90002 R5 2.06191 -0.00001 0.00000 -0.00001 -0.00001 2.06190 R6 2.70806 -0.00004 0.00007 -0.00012 -0.00005 2.70801 R7 2.66673 0.00007 -0.00008 0.00009 0.00001 2.66674 R8 2.89837 0.00003 0.00002 -0.00001 0.00001 2.89838 R9 2.07563 0.00000 -0.00001 0.00001 0.00001 2.07563 R10 2.68362 -0.00003 0.00004 -0.00006 -0.00002 2.68360 R11 2.85280 -0.00001 -0.00001 -0.00001 -0.00002 2.85278 R12 2.07513 0.00000 0.00001 0.00000 0.00001 2.07514 R13 2.69989 0.00000 0.00002 -0.00002 -0.00001 2.69989 R14 2.04911 0.00000 0.00000 0.00000 0.00001 2.04912 R15 2.69497 0.00002 0.00003 0.00002 0.00006 2.69502 R16 1.84022 0.00001 0.00006 -0.00001 0.00005 1.84026 R17 1.83315 0.00000 0.00000 -0.00001 -0.00001 1.83313 R18 2.51696 -0.00002 0.00002 -0.00007 -0.00005 2.51691 R19 2.30253 0.00004 0.00000 0.00003 0.00003 2.30256 R20 2.72474 0.00000 -0.00012 -0.00002 -0.00014 2.72460 R21 2.06063 0.00000 0.00002 0.00001 0.00002 2.06065 R22 2.06556 0.00000 0.00001 0.00000 0.00001 2.06557 R23 2.06288 0.00000 0.00001 -0.00001 0.00000 2.06287 R24 2.91788 -0.00002 0.00003 -0.00002 0.00000 2.91788 R25 2.06614 0.00000 0.00000 -0.00002 -0.00002 2.06612 R26 2.69668 -0.00001 0.00009 -0.00002 0.00008 2.69676 R27 2.88407 -0.00005 -0.00008 0.00001 -0.00007 2.88400 R28 2.90176 0.00001 -0.00001 0.00001 -0.00001 2.90175 R29 2.07250 0.00000 0.00001 0.00003 0.00004 2.07254 R30 2.69067 -0.00001 -0.00010 -0.00001 -0.00011 2.69056 R31 2.67761 -0.00003 0.00004 0.00000 0.00004 2.67765 R32 2.93651 0.00000 -0.00005 0.00000 -0.00005 2.93646 R33 2.08129 0.00000 -0.00001 0.00002 0.00001 2.08130 R34 2.66932 -0.00004 0.00002 -0.00008 -0.00006 2.66926 R35 2.92405 0.00000 0.00002 0.00001 0.00003 2.92408 R36 2.07651 0.00000 0.00001 0.00000 0.00001 2.07652 R37 2.67593 -0.00001 0.00000 -0.00001 -0.00001 2.67591 R38 2.07234 0.00001 -0.00001 0.00001 0.00000 2.07234 R39 2.70026 0.00003 -0.00012 0.00004 -0.00008 2.70018 R40 1.85947 0.00001 0.00001 0.00002 0.00004 1.85950 R41 1.83306 0.00000 0.00000 -0.00001 0.00000 1.83306 R42 2.50902 -0.00001 -0.00007 0.00000 -0.00007 2.50895 R43 2.30931 0.00004 0.00005 0.00000 0.00005 2.30936 R44 7.05180 -0.00003 0.00071 -0.00002 0.00068 7.05248 R45 2.73927 0.00000 0.00009 0.00001 0.00010 2.73937 R46 2.06449 0.00000 -0.00001 0.00001 0.00000 2.06449 R47 2.06256 0.00000 -0.00001 -0.00001 -0.00002 2.06254 R48 2.05685 0.00000 -0.00001 0.00000 -0.00001 2.05685 R49 2.90360 0.00000 0.00014 -0.00004 0.00010 2.90370 R50 2.07673 0.00000 -0.00002 0.00001 -0.00002 2.07671 R51 2.70284 -0.00001 0.00000 -0.00003 -0.00003 2.70281 R52 2.89659 0.00002 0.00003 0.00003 0.00006 2.89664 R53 2.92489 0.00000 0.00001 -0.00003 -0.00002 2.92487 R54 2.06766 0.00000 0.00001 0.00001 0.00001 2.06767 R55 2.69689 0.00008 0.00009 0.00014 0.00023 2.69712 R56 2.66081 -0.00005 -0.00010 -0.00012 -0.00021 2.66060 R57 2.89807 0.00000 0.00001 0.00002 0.00004 2.89811 R58 2.07561 0.00000 0.00000 0.00002 0.00002 2.07563 R59 2.68124 -0.00001 0.00005 -0.00003 0.00001 2.68125 R60 2.97161 0.00001 0.00007 -0.00002 0.00005 2.97166 R61 2.06498 0.00000 -0.00002 0.00001 -0.00001 2.06497 R62 2.70279 -0.00001 -0.00008 -0.00001 -0.00009 2.70271 R63 2.05374 0.00000 0.00001 -0.00001 0.00001 2.05375 R64 1.83267 -0.00002 -0.00003 -0.00001 -0.00003 1.83263 R65 1.83861 0.00000 0.00002 -0.00001 0.00001 1.83862 R66 1.84062 0.00000 -0.00004 -0.00001 -0.00006 1.84056 R67 2.51272 0.00002 0.00003 -0.00001 0.00002 2.51274 R68 2.30616 -0.00002 -0.00001 -0.00001 -0.00001 2.30615 R69 2.72975 0.00000 -0.00010 0.00001 -0.00009 2.72966 R70 2.06012 0.00000 -0.00001 -0.00001 -0.00002 2.06010 R71 2.06219 0.00001 0.00004 0.00002 0.00006 2.06225 R72 2.06069 0.00000 0.00000 0.00000 -0.00001 2.06069 A1 2.17376 -0.00001 0.00003 -0.00005 -0.00002 2.17374 A2 2.18103 0.00001 -0.00008 0.00005 -0.00002 2.18101 A3 1.90620 0.00000 -0.00001 0.00002 0.00001 1.90621 A4 1.95952 0.00003 0.00001 0.00005 0.00006 1.95958 A5 1.93175 0.00000 -0.00017 0.00012 -0.00004 1.93171 A6 1.94047 -0.00011 0.00004 -0.00026 -0.00022 1.94025 A7 1.90969 -0.00002 0.00002 0.00004 0.00006 1.90976 A8 1.95497 0.00002 0.00009 -0.00007 0.00002 1.95499 A9 1.75743 0.00008 0.00000 0.00013 0.00013 1.75756 A10 1.90161 -0.00001 -0.00001 -0.00002 -0.00003 1.90157 A11 1.89890 0.00001 0.00006 -0.00006 0.00000 1.89890 A12 1.93653 -0.00003 -0.00008 0.00007 0.00000 1.93653 A13 1.89028 -0.00001 -0.00002 -0.00003 -0.00004 1.89024 A14 1.88173 0.00004 0.00005 -0.00001 0.00004 1.88178 A15 1.95360 0.00000 -0.00001 0.00005 0.00003 1.95364 A16 1.89513 0.00000 0.00003 -0.00004 -0.00001 1.89511 A17 1.88598 0.00000 -0.00001 -0.00001 -0.00003 1.88595 A18 1.83887 0.00001 -0.00001 0.00003 0.00003 1.83890 A19 1.90851 0.00000 -0.00002 0.00000 -0.00002 1.90849 A20 1.99018 -0.00001 0.00001 0.00001 0.00002 1.99020 A21 1.94090 0.00000 0.00000 0.00001 0.00001 1.94091 A22 2.08990 0.00000 -0.00001 0.00000 0.00000 2.08990 A23 2.09191 0.00000 -0.00005 0.00001 -0.00004 2.09187 A24 2.09325 0.00000 0.00005 0.00000 0.00006 2.09331 A25 2.08472 0.00001 -0.00003 0.00003 0.00000 2.08472 A26 2.13874 -0.00017 0.00008 -0.00007 0.00001 2.13875 A27 1.90013 -0.00001 -0.00007 -0.00003 -0.00010 1.90003 A28 1.89548 0.00001 0.00002 0.00002 0.00004 1.89552 A29 2.11503 0.00001 -0.00004 0.00008 0.00005 2.11508 A30 2.07321 -0.00002 0.00003 -0.00006 -0.00003 2.07317 A31 2.09321 0.00001 0.00000 -0.00002 -0.00002 2.09319 A32 2.15195 0.00001 0.00014 0.00011 0.00024 2.15219 A33 1.84210 0.00001 0.00013 0.00006 0.00020 1.84229 A34 1.91422 -0.00001 -0.00007 -0.00015 -0.00023 1.91399 A35 1.94774 0.00001 0.00003 0.00006 0.00010 1.94784 A36 1.91051 0.00000 -0.00005 0.00001 -0.00004 1.91046 A37 1.92412 0.00000 0.00001 0.00000 0.00001 1.92413 A38 1.92341 0.00000 -0.00004 0.00001 -0.00003 1.92338 A39 1.91758 0.00001 0.00009 -0.00002 0.00007 1.91765 A40 1.89491 0.00000 -0.00010 0.00002 -0.00008 1.89483 A41 1.93292 -0.00006 0.00002 -0.00032 -0.00030 1.93261 A42 1.93818 0.00000 -0.00001 -0.00003 -0.00004 1.93814 A43 1.91716 0.00003 0.00012 0.00007 0.00020 1.91736 A44 1.86250 0.00002 -0.00012 0.00028 0.00015 1.86265 A45 1.89669 0.00000 -0.00008 -0.00007 -0.00016 1.89653 A46 1.95751 0.00001 0.00008 0.00010 0.00018 1.95769 A47 1.93956 -0.00001 0.00005 -0.00005 0.00000 1.93956 A48 1.90107 -0.00001 0.00001 -0.00006 -0.00005 1.90101 A49 1.84063 0.00001 -0.00010 0.00001 -0.00009 1.84054 A50 1.92411 0.00000 0.00003 0.00007 0.00010 1.92420 A51 1.92665 -0.00001 -0.00001 -0.00001 -0.00002 1.92663 A52 1.87206 0.00001 0.00000 -0.00002 -0.00002 1.87204 A53 1.94903 0.00000 0.00002 0.00006 0.00007 1.94911 A54 1.88690 0.00000 0.00001 -0.00002 -0.00001 1.88690 A55 1.87700 0.00000 0.00001 0.00005 0.00005 1.87705 A56 1.95172 -0.00001 -0.00002 -0.00006 -0.00008 1.95164 A57 1.94748 0.00000 0.00000 0.00003 0.00003 1.94751 A58 1.84702 0.00000 0.00001 0.00002 0.00003 1.84704 A59 1.97412 0.00001 -0.00001 -0.00001 -0.00002 1.97410 A60 1.87518 0.00001 -0.00002 0.00003 0.00001 1.87519 A61 1.86761 0.00000 0.00001 -0.00004 -0.00003 1.86758 A62 1.95127 0.00000 0.00000 -0.00002 -0.00002 1.95125 A63 1.79947 0.00001 0.00002 -0.00021 -0.00019 1.79929 A64 1.97545 0.00000 0.00002 0.00010 0.00011 1.97556 A65 1.93911 -0.00001 -0.00003 -0.00004 -0.00008 1.93903 A66 1.87341 0.00001 -0.00002 0.00015 0.00013 1.87354 A67 1.94639 -0.00001 0.00007 -0.00007 0.00000 1.94639 A68 1.92588 0.00001 -0.00005 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0.00015 0.00034 -0.17405 D176 1.86482 0.00001 0.00023 0.00007 0.00030 1.86512 D177 -2.29776 0.00001 0.00007 0.00011 0.00018 -2.29758 D178 1.64516 0.00000 -0.00199 -0.00057 -0.00256 1.64260 D179 -0.52357 -0.00001 -0.00220 -0.00061 -0.00281 -0.52638 D180 -2.60663 -0.00001 -0.00220 -0.00063 -0.00283 -2.60946 D181 0.13061 0.00000 -0.00028 0.00011 -0.00017 0.13044 D182 -2.94389 0.00000 -0.00020 0.00013 -0.00007 -2.94396 D183 -1.47566 0.00001 0.00132 0.00022 0.00155 -1.47411 D184 0.66273 0.00001 0.00133 0.00022 0.00155 0.66428 D185 2.73810 0.00000 0.00124 0.00016 0.00141 2.73950 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005987 0.001800 NO RMS Displacement 0.000965 0.001200 YES Predicted change in Energy=-3.581375D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:06:14 2014, MaxMem= 1048576000 cpu: 2.0 (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 -4.009031 0.298271 1.684757 2 6 0 -3.097558 -0.918428 -0.193343 3 6 0 -4.071939 -0.072377 -1.023920 4 6 0 -5.427384 -0.026667 -0.307615 5 6 0 -5.208497 0.456365 1.105801 6 1 0 -4.214225 -0.553463 -2.001031 7 1 0 -6.070071 0.686697 -0.840457 8 1 0 -5.975092 1.040305 1.602948 9 1 0 -3.403884 -1.964020 -0.134855 10 8 0 -2.966320 -0.385597 1.130442 11 8 0 -1.774246 -0.780475 -0.663703 12 8 0 -3.603351 1.261976 -1.152807 13 1 0 -2.868576 1.277314 -1.791719 14 8 0 -5.946459 -1.354904 -0.394705 15 1 0 -6.787003 -1.390988 0.088189 16 6 0 -3.512361 1.084040 2.870572 17 8 0 -4.246337 1.202783 3.975611 18 8 0 -2.448502 1.671313 2.781320 19 6 0 -5.361749 0.341975 4.281619 20 1 0 -5.334775 0.201515 5.362648 21 1 0 -6.295547 0.836444 4.001819 22 1 0 -5.277884 -0.620509 3.773449 23 6 0 -0.056727 -0.820685 -2.233464 24 6 0 1.014759 -1.204361 -0.090408 25 6 0 0.852011 -2.673495 -0.506400 26 6 0 -0.589502 -2.932616 -1.025557 27 6 0 -1.211661 -1.655615 -1.639159 28 1 0 0.545244 -1.441952 -2.902088 29 1 0 1.006865 -3.287386 0.394813 30 1 0 -0.488981 -3.670818 -1.833280 31 1 0 -1.950998 -1.921431 -2.404229 32 1 0 0.327299 -0.996043 0.738348 33 8 0 0.732633 -0.308597 -1.160533 34 8 0 2.312011 -0.960042 0.424565 35 8 0 1.746929 -3.024921 -1.541198 36 1 0 2.664411 -2.976303 -1.188872 37 8 0 -1.473178 -3.378323 -0.012833 38 1 0 -1.241331 -4.291359 0.218554 39 6 0 -0.598553 0.385943 -2.994780 40 8 0 -0.635440 0.141341 -4.299211 41 8 0 -0.995205 1.417841 -2.473935 42 6 0 -1.182410 1.181924 -5.147379 43 1 0 -2.233901 1.351092 -4.903938 44 1 0 -0.618483 2.106437 -5.011277 45 1 0 -1.076979 0.805379 -6.163151 46 6 0 3.887568 0.804513 0.739891 47 6 0 5.987467 -0.295344 0.900177 48 6 0 5.778095 -0.551980 -0.611745 49 6 0 4.368803 -1.092997 -0.882244 50 6 0 3.258325 -0.155438 -0.281676 51 1 0 4.450716 1.569504 0.187318 52 1 0 6.511182 -1.303110 -0.935494 53 1 0 4.241389 -1.166902 -1.965009 54 1 0 2.767930 0.410165 -1.069540 55 1 0 6.323088 -1.205907 1.405579 56 8 0 4.775959 0.051543 1.570228 57 8 0 6.951226 0.726632 0.995002 58 1 0 7.325077 0.730997 1.889822 59 8 0 5.902198 0.640241 -1.370929 60 1 0 6.708671 1.087801 -1.061199 61 8 0 4.254841 -2.424082 -0.371628 62 1 0 3.882099 -2.345291 0.524753 63 6 0 2.826268 1.548991 1.557806 64 8 0 3.121781 2.108397 2.727334 65 8 0 1.701178 1.701629 1.110425 66 6 0 4.451157 2.222257 3.280773 67 1 0 4.717444 1.304065 3.804667 68 1 0 5.189645 2.441086 2.507678 69 1 0 4.385026 3.055086 3.981591 70 19 0 -0.876076 1.677091 0.495755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1326041 0.0566498 0.0482235 Leave Link 202 at Thu Oct 23 03:06:14 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 5885.6561997388 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 23 03:06:14 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= 9.86D-04 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= 650 650 650 650 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 03:06:15 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:06:15 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_input0081-185347/Gau-62841.chk" B after Tr= 0.000092 -0.000054 -0.000033 Rot= 1.000000 -0.000003 -0.000005 -0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 03:06:16 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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00544170699 DIIS: error= 7.90D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00544170699 IErMin= 1 ErrMin= 7.90D-05 ErrMax= 7.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-06 BMatP= 3.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 RMSDP=4.60D-06 MaxDP=4.21D-04 OVMax= 3.84D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.60D-06 CP: 1.00D+00 E= -2772.00544812397 Delta-E= -0.000006416974 Rises=F Damp=F DIIS: error= 8.66D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00544812397 IErMin= 2 ErrMin= 8.66D-06 ErrMax= 8.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-08 BMatP= 3.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-01 0.106D+01 Coeff: -0.579D-01 0.106D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=5.74D-05 DE=-6.42D-06 OVMax= 9.33D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 9.50D-07 CP: 1.00D+00 1.07D+00 E= -2772.00544812085 Delta-E= 0.000000003120 Rises=F Damp=F DIIS: error= 6.99D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00544812397 IErMin= 3 ErrMin= 6.99D-06 ErrMax= 6.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 7.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-01 0.657D+00 0.396D+00 Coeff: -0.525D-01 0.657D+00 0.396D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.32D-07 MaxDP=4.29D-05 DE= 3.12D-09 OVMax= 6.83D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.75D-07 CP: 1.00D+00 1.09D+00 5.31D-01 E= -2772.00544822324 Delta-E= -0.000000102389 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00544822324 IErMin= 4 ErrMin= 2.03D-06 ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-09 BMatP= 7.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-01 0.256D+00 0.209D+00 0.558D+00 Coeff: -0.227D-01 0.256D+00 0.209D+00 0.558D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=1.54D-05 DE=-1.02D-07 OVMax= 2.41D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 1.09D+00 5.38D-01 7.18D-01 E= -2772.00544822621 Delta-E= -0.000000002976 Rises=F Damp=F DIIS: error= 9.44D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00544822621 IErMin= 5 ErrMin= 9.44D-07 ErrMax= 9.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 5.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-02 0.795D-01 0.839D-01 0.375D+00 0.469D+00 Coeff: -0.781D-02 0.795D-01 0.839D-01 0.375D+00 0.469D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.40D-08 MaxDP=6.52D-06 DE=-2.98D-09 OVMax= 9.30D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.56D-08 CP: 1.00D+00 1.09D+00 5.44D-01 7.81D-01 6.64D-01 E= -2772.00544822734 Delta-E= -0.000000001131 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00544822734 IErMin= 6 ErrMin= 1.64D-07 ErrMax= 1.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-11 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-03-0.895D-03 0.867D-02 0.954D-01 0.221D+00 0.677D+00 Coeff: -0.278D-03-0.895D-03 0.867D-02 0.954D-01 0.221D+00 0.677D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=9.24D-07 DE=-1.13D-09 OVMax= 1.62D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.28D-09 CP: 1.00D+00 1.09D+00 5.49D-01 7.97D-01 6.95D-01 CP: 7.11D-01 E= -2772.00544822743 Delta-E= -0.000000000091 Rises=F Damp=F DIIS: error= 5.38D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2772.00544822743 IErMin= 7 ErrMin= 5.38D-08 ErrMax= 5.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-12 BMatP= 6.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-03-0.549D-02-0.415D-03 0.294D-01 0.905D-01 0.364D+00 Coeff-Com: 0.522D+00 Coeff: 0.322D-03-0.549D-02-0.415D-03 0.294D-01 0.905D-01 0.364D+00 Coeff: 0.522D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.05D-09 MaxDP=5.29D-07 DE=-9.09D-11 OVMax= 5.69D-07 SCF Done: E(RB3LYP) = -2772.00544823 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0072 KE= 2.752190495869D+03 PE=-1.825364025455D+04 EE= 6.843788110712D+03 Leave Link 502 at Thu Oct 23 03:08:05 2014, MaxMem= 1048576000 cpu: 860.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 03:08:05 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 03:08:05 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 Thu Oct 23 03:08:55 2014, MaxMem= 1048576000 cpu: 397.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.62892551D-01-3.28626593D-01 2.45012740D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017821 0.000025004 0.000013250 2 6 -0.000066219 -0.000033841 0.000086549 3 6 0.000033397 0.000046016 -0.000025035 4 6 -0.000014194 -0.000019359 -0.000001798 5 6 0.000010715 -0.000013904 0.000002556 6 1 0.000005231 -0.000006922 0.000003937 7 1 -0.000002582 -0.000008195 0.000003502 8 1 -0.000000947 -0.000000722 -0.000002138 9 1 0.000009141 -0.000000125 -0.000003889 10 8 -0.000011368 -0.000028763 -0.000035137 11 8 0.000063862 0.000064131 -0.000024906 12 8 0.000028111 -0.000043955 0.000008972 13 1 -0.000008701 -0.000002105 0.000000034 14 8 -0.000009001 0.000010668 0.000005151 15 1 0.000000532 -0.000008366 0.000004847 16 6 -0.000002314 -0.000023633 0.000021562 17 8 -0.000001811 0.000026644 -0.000020479 18 8 0.000018291 0.000008584 -0.000018994 19 6 -0.000015173 -0.000037346 0.000015769 20 1 0.000001767 -0.000010322 0.000002077 21 1 0.000005796 0.000004960 0.000005462 22 1 -0.000000251 0.000001953 -0.000001741 23 6 0.000032801 0.000007257 0.000010006 24 6 0.000020027 0.000005209 0.000035038 25 6 0.000029938 -0.000004553 -0.000033704 26 6 -0.000020902 0.000005834 -0.000009792 27 6 -0.000005657 -0.000011644 0.000020076 28 1 -0.000002547 -0.000001702 -0.000006115 29 1 -0.000005213 0.000003006 0.000006535 30 1 0.000001642 0.000001856 0.000000640 31 1 -0.000005821 0.000003840 -0.000007368 32 1 -0.000003265 -0.000001182 -0.000002868 33 8 -0.000017444 0.000009014 -0.000035506 34 8 -0.000050508 -0.000020413 0.000010498 35 8 -0.000014793 0.000000593 0.000024217 36 1 0.000003759 0.000010242 -0.000011729 37 8 0.000000776 -0.000002842 0.000000667 38 1 0.000002548 -0.000000947 0.000002131 39 6 -0.000001713 0.000004686 0.000017542 40 8 -0.000011328 -0.000001996 -0.000001682 41 8 -0.000001972 -0.000002232 0.000009137 42 6 0.000010084 -0.000010491 0.000009197 43 1 -0.000005233 -0.000003635 -0.000001740 44 1 -0.000005159 0.000001054 0.000000747 45 1 -0.000002139 0.000001688 -0.000001061 46 6 -0.000012397 -0.000020195 -0.000016516 47 6 0.000043798 0.000009393 -0.000011640 48 6 -0.000008906 0.000020493 -0.000021637 49 6 -0.000013148 0.000001900 0.000005417 50 6 0.000042362 0.000038652 -0.000017240 51 1 0.000000690 0.000004947 -0.000001757 52 1 -0.000005152 0.000000415 -0.000004233 53 1 -0.000002301 0.000003486 -0.000002014 54 1 -0.000007188 -0.000004904 0.000003253 55 1 -0.000002773 0.000005750 -0.000000657 56 8 -0.000020253 0.000002552 0.000010630 57 8 -0.000007819 -0.000012312 0.000007403 58 1 0.000002620 0.000011923 -0.000004114 59 8 0.000018160 -0.000015627 -0.000001268 60 1 -0.000013322 0.000008636 0.000002328 61 8 0.000012638 -0.000010604 -0.000005742 62 1 -0.000001223 0.000004986 0.000003936 63 6 -0.000019747 -0.000004141 0.000000712 64 8 -0.000009075 0.000011271 -0.000003908 65 8 0.000023830 -0.000000108 -0.000005205 66 6 0.000023321 0.000002350 0.000019967 67 1 -0.000001238 0.000005554 -0.000005712 68 1 -0.000003036 0.000004291 0.000001318 69 1 -0.000001363 0.000001830 -0.000000993 70 19 -0.000012821 -0.000013581 -0.000026748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086549 RMS 0.000017580 Leave Link 716 at Thu Oct 23 03:08:55 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000101806 RMS 0.000012506 Search for a local minimum. Step number 79 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12506D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 DE= -4.20D-07 DEPred=-3.58D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 9.38D-03 DXMaxT set to 2.81D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 1 1 ITU= 1 1 1 1 1 0 0 1 1 1 1 0 1 1 1 0 0 -1 1 0 ITU= 1 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00063 0.00215 0.00240 0.00282 0.00336 Eigenvalues --- 0.00390 0.00402 0.00526 0.00591 0.00619 Eigenvalues --- 0.00726 0.00805 0.00899 0.01007 0.01047 Eigenvalues --- 0.01225 0.01344 0.01425 0.01513 0.01578 Eigenvalues --- 0.01593 0.01706 0.01853 0.01874 0.02007 Eigenvalues --- 0.02321 0.02402 0.02448 0.02558 0.02932 Eigenvalues --- 0.03215 0.03425 0.03602 0.03904 0.04086 Eigenvalues --- 0.04310 0.04421 0.04537 0.04588 0.04669 Eigenvalues --- 0.04786 0.04928 0.04993 0.05088 0.05161 Eigenvalues --- 0.05245 0.05375 0.05549 0.05744 0.05901 Eigenvalues --- 0.06003 0.06113 0.06143 0.06424 0.06480 Eigenvalues --- 0.06537 0.06662 0.06811 0.07005 0.07182 Eigenvalues --- 0.07254 0.07301 0.07485 0.07604 0.07666 Eigenvalues --- 0.07790 0.08276 0.08636 0.08806 0.09099 Eigenvalues --- 0.09517 0.09866 0.10140 0.10250 0.10364 Eigenvalues --- 0.10466 0.10587 0.10710 0.10804 0.10872 Eigenvalues --- 0.11415 0.12369 0.12681 0.13307 0.14477 Eigenvalues --- 0.15008 0.15225 0.15302 0.15611 0.15776 Eigenvalues --- 0.15851 0.15875 0.15972 0.16003 0.16014 Eigenvalues --- 0.16021 0.16095 0.16149 0.16173 0.16307 Eigenvalues --- 0.16614 0.16724 0.17300 0.17326 0.17469 Eigenvalues --- 0.17824 0.18000 0.18171 0.18348 0.20065 Eigenvalues --- 0.20462 0.20663 0.21261 0.22009 0.22305 Eigenvalues --- 0.22471 0.23175 0.23842 0.24136 0.24258 Eigenvalues --- 0.24694 0.24926 0.25120 0.25331 0.25895 Eigenvalues --- 0.26113 0.26354 0.26558 0.26981 0.27431 Eigenvalues --- 0.27832 0.27940 0.28571 0.28980 0.29666 Eigenvalues --- 0.30316 0.30423 0.30733 0.31191 0.31445 Eigenvalues --- 0.31465 0.31553 0.31638 0.31771 0.31789 Eigenvalues --- 0.31880 0.31958 0.32056 0.32168 0.32203 Eigenvalues --- 0.32680 0.33663 0.33894 0.33996 0.34002 Eigenvalues --- 0.34144 0.34210 0.34229 0.34294 0.34396 Eigenvalues --- 0.34404 0.34455 0.35261 0.35533 0.36815 Eigenvalues --- 0.38192 0.39072 0.40430 0.41184 0.41443 Eigenvalues --- 0.42270 0.42301 0.42621 0.42945 0.43782 Eigenvalues --- 0.44140 0.44206 0.44695 0.45108 0.45586 Eigenvalues --- 0.45936 0.46300 0.47482 0.47794 0.48144 Eigenvalues --- 0.51859 0.52326 0.53169 0.55515 0.56402 Eigenvalues --- 0.56928 0.57295 0.57671 0.58026 0.58163 Eigenvalues --- 0.59320 0.59858 0.73958 0.80651 0.95310 Eigenvalues --- 0.96896 0.98588 1.69138 2.13678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 79 78 77 76 75 RFO step: Lambda=-8.48651156D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.38D-06 SmlDif= 1.00D-05 RMS Error= 0.2714310229D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.07818 0.17458 -0.31012 -0.06769 0.12506 Iteration 1 RMS(Cart)= 0.00053736 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000161 ITry= 1 IFail=0 DXMaxC= 2.92D-03 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53456 -0.00001 0.00001 -0.00001 0.00000 2.53456 R2 2.57876 0.00001 0.00001 0.00000 0.00002 2.57877 R3 2.84733 -0.00001 -0.00002 -0.00002 -0.00003 2.84730 R4 2.90002 -0.00002 0.00000 0.00000 0.00000 2.90003 R5 2.06190 0.00000 0.00000 -0.00002 -0.00002 2.06188 R6 2.70801 -0.00004 -0.00009 -0.00004 -0.00013 2.70788 R7 2.66674 0.00006 0.00011 0.00009 0.00019 2.66693 R8 2.89838 0.00003 0.00004 0.00003 0.00007 2.89845 R9 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 R10 2.68360 -0.00003 -0.00005 -0.00005 -0.00010 2.68350 R11 2.85278 0.00000 0.00000 0.00000 0.00000 2.85278 R12 2.07514 0.00000 0.00001 0.00000 0.00000 2.07514 R13 2.69989 -0.00001 -0.00002 -0.00001 -0.00003 2.69986 R14 2.04912 0.00000 0.00000 0.00000 0.00001 2.04913 R15 2.69502 0.00000 0.00002 0.00003 0.00005 2.69507 R16 1.84026 -0.00001 0.00003 -0.00001 0.00002 1.84028 R17 1.83313 0.00000 0.00000 0.00000 0.00000 1.83313 R18 2.51691 0.00000 -0.00002 0.00000 -0.00002 2.51689 R19 2.30256 0.00002 0.00002 0.00001 0.00003 2.30259 R20 2.72460 0.00003 -0.00006 0.00007 0.00001 2.72461 R21 2.06065 0.00000 0.00001 0.00000 0.00001 2.06066 R22 2.06557 0.00000 0.00001 0.00000 0.00001 2.06558 R23 2.06287 0.00000 0.00000 -0.00001 -0.00001 2.06286 R24 2.91788 0.00000 0.00001 0.00004 0.00005 2.91793 R25 2.06612 0.00000 0.00000 0.00001 0.00001 2.06613 R26 2.69676 -0.00001 0.00005 -0.00009 -0.00004 2.69672 R27 2.88400 -0.00001 -0.00005 -0.00002 -0.00007 2.88393 R28 2.90175 0.00000 0.00000 0.00002 0.00002 2.90177 R29 2.07254 0.00000 0.00001 0.00000 0.00001 2.07254 R30 2.69056 0.00002 -0.00004 0.00003 -0.00001 2.69055 R31 2.67765 -0.00001 0.00002 -0.00005 -0.00004 2.67761 R32 2.93646 0.00000 0.00002 -0.00002 0.00001 2.93647 R33 2.08130 0.00000 0.00000 0.00001 0.00001 2.08131 R34 2.66926 -0.00002 -0.00002 -0.00005 -0.00007 2.66919 R35 2.92408 -0.00002 0.00000 -0.00005 -0.00005 2.92403 R36 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 R37 2.67591 0.00000 -0.00001 0.00000 -0.00001 2.67591 R38 2.07234 0.00001 0.00001 0.00000 0.00001 2.07235 R39 2.70018 0.00004 0.00000 0.00007 0.00007 2.70025 R40 1.85950 0.00000 0.00001 0.00000 0.00001 1.85951 R41 1.83306 0.00000 0.00000 0.00000 0.00000 1.83306 R42 2.50895 0.00000 -0.00004 0.00001 -0.00003 2.50892 R43 2.30936 0.00000 0.00004 -0.00001 0.00003 2.30939 R44 7.05248 -0.00003 -0.00035 -0.00070 -0.00106 7.05142 R45 2.73937 -0.00001 0.00005 -0.00004 0.00002 2.73939 R46 2.06449 0.00000 -0.00001 0.00001 0.00000 2.06449 R47 2.06254 0.00000 -0.00001 0.00000 -0.00001 2.06253 R48 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R49 2.90370 0.00000 0.00002 -0.00002 0.00000 2.90370 R50 2.07671 0.00000 0.00000 0.00000 0.00001 2.07671 R51 2.70281 0.00000 -0.00004 0.00002 -0.00002 2.70279 R52 2.89664 0.00000 0.00004 0.00001 0.00005 2.89669 R53 2.92487 0.00001 0.00001 0.00005 0.00006 2.92493 R54 2.06767 0.00000 0.00000 -0.00001 -0.00001 2.06766 R55 2.69712 0.00002 0.00014 0.00003 0.00017 2.69728 R56 2.66060 -0.00001 -0.00010 -0.00001 -0.00012 2.66048 R57 2.89811 0.00000 0.00001 0.00000 0.00001 2.89812 R58 2.07563 0.00000 0.00001 0.00000 0.00001 2.07563 R59 2.68125 -0.00001 0.00000 -0.00002 -0.00002 2.68123 R60 2.97166 0.00000 0.00000 0.00000 0.00000 2.97165 R61 2.06497 0.00000 0.00000 0.00000 -0.00001 2.06497 R62 2.70271 0.00001 -0.00002 0.00001 -0.00002 2.70269 R63 2.05375 0.00000 0.00000 -0.00001 -0.00001 2.05374 R64 1.83263 0.00000 -0.00003 0.00000 -0.00003 1.83260 R65 1.83862 -0.00001 0.00001 -0.00001 0.00000 1.83862 R66 1.84056 0.00001 -0.00001 0.00000 -0.00001 1.84055 R67 2.51274 0.00002 0.00002 0.00001 0.00003 2.51277 R68 2.30615 -0.00002 -0.00001 -0.00001 -0.00002 2.30612 R69 2.72966 0.00003 -0.00004 0.00004 0.00000 2.72965 R70 2.06010 -0.00001 -0.00001 0.00000 -0.00001 2.06009 R71 2.06225 0.00000 0.00003 -0.00001 0.00002 2.06227 R72 2.06069 0.00000 0.00000 0.00000 -0.00001 2.06068 A1 2.17374 -0.00001 -0.00004 0.00001 -0.00003 2.17370 A2 2.18101 0.00002 0.00008 0.00001 0.00008 2.18109 A3 1.90621 -0.00001 -0.00003 -0.00003 -0.00005 1.90616 A4 1.95958 0.00002 0.00008 0.00002 0.00011 1.95969 A5 1.93171 0.00001 -0.00002 0.00005 0.00003 1.93174 A6 1.94025 -0.00007 -0.00005 -0.00011 -0.00016 1.94009 A7 1.90976 -0.00001 0.00005 0.00000 0.00005 1.90981 A8 1.95499 0.00002 -0.00004 -0.00004 -0.00008 1.95491 A9 1.75756 0.00004 -0.00003 0.00008 0.00005 1.75761 A10 1.90157 0.00000 -0.00006 0.00003 -0.00003 1.90154 A11 1.89890 0.00000 0.00004 -0.00004 0.00000 1.89890 A12 1.93653 -0.00003 -0.00002 -0.00003 -0.00006 1.93647 A13 1.89024 0.00000 -0.00003 0.00002 -0.00002 1.89022 A14 1.88178 0.00003 0.00005 0.00001 0.00006 1.88184 A15 1.95364 0.00000 0.00002 0.00002 0.00004 1.95368 A16 1.89511 -0.00001 -0.00003 -0.00001 -0.00003 1.89508 A17 1.88595 0.00001 0.00000 0.00002 0.00002 1.88598 A18 1.83890 0.00001 0.00001 0.00001 0.00002 1.83892 A19 1.90849 0.00000 -0.00002 0.00001 -0.00001 1.90848 A20 1.99020 0.00000 0.00001 0.00000 0.00001 1.99021 A21 1.94091 0.00000 0.00002 -0.00004 -0.00002 1.94090 A22 2.08990 0.00000 -0.00002 -0.00001 -0.00003 2.08987 A23 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A24 2.09331 0.00000 0.00002 0.00000 0.00002 2.09332 A25 2.08472 0.00001 0.00003 0.00003 0.00007 2.08479 A26 2.13875 -0.00010 -0.00015 -0.00004 -0.00019 2.13856 A27 1.90003 0.00000 0.00000 0.00000 0.00000 1.90002 A28 1.89552 0.00001 0.00003 -0.00001 0.00001 1.89554 A29 2.11508 0.00000 0.00007 -0.00002 0.00004 2.11512 A30 2.07317 -0.00002 -0.00003 -0.00004 -0.00007 2.07310 A31 2.09319 0.00002 -0.00003 0.00006 0.00003 2.09322 A32 2.15219 0.00000 0.00011 -0.00005 0.00006 2.15225 A33 1.84229 0.00001 0.00007 0.00003 0.00010 1.84239 A34 1.91399 -0.00001 -0.00008 -0.00008 -0.00017 1.91383 A35 1.94784 0.00000 0.00003 -0.00001 0.00002 1.94785 A36 1.91046 0.00000 -0.00003 0.00003 0.00000 1.91046 A37 1.92413 0.00000 0.00001 0.00001 0.00002 1.92415 A38 1.92338 0.00000 0.00001 0.00002 0.00003 1.92341 A39 1.91765 0.00001 0.00003 0.00001 0.00005 1.91770 A40 1.89483 0.00001 -0.00005 0.00004 -0.00001 1.89482 A41 1.93261 -0.00003 0.00007 -0.00017 -0.00010 1.93251 A42 1.93814 -0.00001 0.00000 0.00007 0.00007 1.93821 A43 1.91736 0.00000 0.00004 0.00004 0.00008 1.91744 A44 1.86265 0.00001 -0.00010 0.00000 -0.00009 1.86255 A45 1.89653 0.00001 -0.00004 0.00003 -0.00001 1.89652 A46 1.95769 -0.00001 0.00001 -0.00003 -0.00002 1.95767 A47 1.93956 -0.00004 0.00004 -0.00004 0.00000 1.93956 A48 1.90101 0.00000 0.00001 0.00000 0.00001 1.90102 A49 1.84054 0.00002 -0.00003 0.00006 0.00003 1.84058 A50 1.92420 0.00003 0.00001 -0.00001 -0.00001 1.92420 A51 1.92663 0.00001 -0.00003 0.00001 -0.00001 1.92662 A52 1.87204 -0.00001 -0.00003 -0.00001 -0.00004 1.87199 A53 1.94911 -0.00001 0.00003 0.00000 0.00003 1.94914 A54 1.88690 0.00000 -0.00001 -0.00001 -0.00002 1.88688 A55 1.87705 -0.00001 0.00004 -0.00006 -0.00002 1.87704 A56 1.95164 0.00001 0.00000 0.00006 0.00006 1.95170 A57 1.94751 -0.00001 -0.00002 -0.00002 -0.00004 1.94747 A58 1.84704 0.00000 0.00002 -0.00001 0.00000 1.84705 A59 1.97410 0.00001 0.00000 0.00001 0.00001 1.97411 A60 1.87519 0.00000 0.00000 0.00000 0.00000 1.87519 A61 1.86758 0.00000 -0.00002 0.00003 0.00002 1.86760 A62 1.95125 0.00000 0.00002 -0.00001 0.00001 1.95126 A63 1.79929 0.00001 0.00004 -0.00002 0.00003 1.79931 A64 1.97556 0.00000 -0.00004 0.00004 0.00000 1.97556 A65 1.93903 0.00000 -0.00003 -0.00002 -0.00004 1.93899 A66 1.87354 0.00000 -0.00001 0.00004 0.00003 1.87356 A67 1.94639 -0.00001 0.00005 -0.00007 -0.00003 1.94636 A68 1.92590 0.00000 0.00000 0.00002 0.00002 1.92592 A69 2.03637 -0.00001 -0.00003 0.00001 -0.00002 2.03636 A70 2.12209 0.00001 -0.00001 -0.00003 -0.00004 2.12205 A71 1.89245 0.00002 -0.00003 0.00003 0.00000 1.89244 A72 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A73 1.93298 -0.00001 0.00013 -0.00001 0.00013 1.93311 A74 2.17758 0.00000 -0.00009 0.00002 -0.00008 2.17751 A75 1.40338 0.00001 -0.00001 0.00011 0.00011 1.40349 A76 2.17158 0.00001 -0.00003 -0.00001 -0.00005 2.17153 A77 2.94425 0.00000 -0.00002 -0.00026 -0.00026 2.94398 A78 0.77432 -0.00001 -0.00006 -0.00011 -0.00019 0.77414 A79 2.04102 0.00000 -0.00001 0.00002 0.00001 2.04103 A80 1.92190 0.00000 -0.00003 0.00000 -0.00003 1.92187 A81 1.91785 0.00000 -0.00002 0.00003 0.00001 1.91786 A82 1.83501 0.00000 -0.00002 0.00002 -0.00001 1.83501 A83 1.91595 0.00000 0.00002 -0.00001 0.00002 1.91597 A84 1.93345 0.00000 0.00002 -0.00004 -0.00002 1.93343 A85 1.93838 0.00000 0.00002 0.00000 0.00002 1.93841 A86 1.88646 0.00000 0.00004 0.00004 0.00007 1.88653 A87 1.88750 0.00000 -0.00001 -0.00002 -0.00003 1.88747 A88 1.95481 0.00001 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1.86518 D177 -2.29758 0.00000 0.00015 -0.00005 0.00011 -2.29747 D178 1.64260 0.00000 -0.00074 -0.00017 -0.00091 1.64169 D179 -0.52638 0.00000 -0.00082 -0.00020 -0.00103 -0.52741 D180 -2.60946 0.00000 -0.00083 -0.00021 -0.00104 -2.61051 D181 0.13044 0.00000 -0.00016 0.00001 -0.00015 0.13029 D182 -2.94396 0.00000 -0.00009 0.00000 -0.00009 -2.94405 D183 -1.47411 0.00000 0.00088 0.00007 0.00094 -1.47316 D184 0.66428 0.00000 0.00086 0.00005 0.00092 0.66520 D185 2.73950 0.00000 0.00080 0.00006 0.00087 2.74037 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002924 0.001800 NO RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-1.404304D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:08:55 2014, MaxMem= 1048576000 cpu: 2.0 (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 -4.009307 0.298108 1.684613 2 6 0 -3.097668 -0.918559 -0.193416 3 6 0 -4.071773 -0.072261 -1.024070 4 6 0 -5.427376 -0.026514 -0.307987 5 6 0 -5.208664 0.456416 1.105491 6 1 0 -4.213947 -0.553202 -2.001269 7 1 0 -6.069938 0.686932 -0.840873 8 1 0 -5.975205 1.040545 1.602508 9 1 0 -3.403913 -1.964183 -0.135285 10 8 0 -2.966701 -0.386061 1.130452 11 8 0 -1.774202 -0.780456 -0.663605 12 8 0 -3.602929 1.261979 -1.152634 13 1 0 -2.868195 1.277330 -1.791608 14 8 0 -5.946545 -1.354688 -0.395255 15 1 0 -6.787051 -1.390809 0.087697 16 6 0 -3.512490 1.083836 2.870371 17 8 0 -4.246314 1.202656 3.975488 18 8 0 -2.448576 1.671014 2.780946 19 6 0 -5.362057 0.342271 4.281506 20 1 0 -5.334245 0.200406 5.362336 21 1 0 -6.295677 0.837907 4.003169 22 1 0 -5.279431 -0.619613 3.772013 23 6 0 -0.056600 -0.820903 -2.233362 24 6 0 1.014832 -1.204267 -0.090260 25 6 0 0.852089 -2.673459 -0.506086 26 6 0 -0.589459 -2.932652 -1.025124 27 6 0 -1.211559 -1.655751 -1.638925 28 1 0 0.545345 -1.442211 -2.901979 29 1 0 1.006964 -3.287211 0.395229 30 1 0 -0.488992 -3.671002 -1.832721 31 1 0 -1.950894 -1.921648 -2.403975 32 1 0 0.327334 -0.995858 0.738447 33 8 0 0.732735 -0.308657 -1.160515 34 8 0 2.312062 -0.959887 0.424687 35 8 0 1.746902 -3.025005 -1.540884 36 1 0 2.664428 -2.976091 -1.188703 37 8 0 -1.473103 -3.378138 -0.012279 38 1 0 -1.241208 -4.291103 0.219342 39 6 0 -0.598538 0.385665 -2.994616 40 8 0 -0.635700 0.141174 -4.299042 41 8 0 -0.995102 1.417558 -2.473652 42 6 0 -1.182880 1.181813 -5.147022 43 1 0 -2.234551 1.350321 -4.903896 44 1 0 -0.619483 2.106563 -5.010362 45 1 0 -1.076903 0.805693 -6.162894 46 6 0 3.887739 0.804568 0.739825 47 6 0 5.987757 -0.295121 0.899810 48 6 0 5.778132 -0.551873 -0.612092 49 6 0 4.368795 -1.092887 -0.882384 50 6 0 3.258369 -0.155340 -0.281704 51 1 0 4.450841 1.569619 0.187284 52 1 0 6.511097 -1.303106 -0.935890 53 1 0 4.241323 -1.166771 -1.965140 54 1 0 2.767858 0.410256 -1.069497 55 1 0 6.323572 -1.205584 1.405254 56 8 0 4.776171 0.051522 1.570031 57 8 0 6.951252 0.727034 0.994486 58 1 0 7.325183 0.731686 1.889253 59 8 0 5.902252 0.640246 -1.371412 60 1 0 6.708456 1.088089 -1.061390 61 8 0 4.254898 -2.424019 -0.371900 62 1 0 3.883096 -2.345302 0.524873 63 6 0 2.826437 1.549015 1.557815 64 8 0 3.121874 2.108158 2.727506 65 8 0 1.701451 1.701903 1.110288 66 6 0 4.451170 2.221612 3.281217 67 1 0 4.717571 1.302942 3.804203 68 1 0 5.189693 2.441310 2.508389 69 1 0 4.384858 3.053756 3.982826 70 19 0 -0.876281 1.676820 0.495300 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1326162 0.0566484 0.0482233 Leave Link 202 at Thu Oct 23 03:08:55 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 668 basis functions, 1288 primitive gaussians, 668 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5885.7118868626 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 23 03:08:55 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= 9.86D-04 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= 650 650 650 650 651 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 03:08:57 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 Thu Oct 23 03:08:57 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_input0081-185347/Gau-62841.chk" B after Tr= 0.000002 -0.000066 -0.000083 Rot= 1.000000 0.000009 -0.000001 -0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 03:08:58 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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00544658947 DIIS: error= 3.92D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00544658947 IErMin= 1 ErrMin= 3.92D-05 ErrMax= 3.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-07 BMatP= 9.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=1.80D-04 OVMax= 2.05D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.38D-06 CP: 1.00D+00 E= -2772.00544837293 Delta-E= -0.000001783463 Rises=F Damp=F DIIS: error= 4.44D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00544837293 IErMin= 2 ErrMin= 4.44D-06 ErrMax= 4.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 9.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-01 0.106D+01 Coeff: -0.601D-01 0.106D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=5.27D-07 MaxDP=2.50D-05 DE=-1.78D-06 OVMax= 5.27D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.98D-07 CP: 1.00D+00 1.07D+00 E= -2772.00544837021 Delta-E= 0.000000002723 Rises=F Damp=F DIIS: error= 2.90D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2772.00544837293 IErMin= 3 ErrMin= 2.90D-06 ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-08 BMatP= 1.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-01 0.664D+00 0.390D+00 Coeff: -0.532D-01 0.664D+00 0.390D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.87D-07 MaxDP=1.97D-05 DE= 2.72D-09 OVMax= 4.24D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.37D-07 CP: 1.00D+00 1.09D+00 5.01D-01 E= -2772.00544840001 Delta-E= -0.000000029806 Rises=F Damp=F DIIS: error= 6.91D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00544840001 IErMin= 4 ErrMin= 6.91D-07 ErrMax= 6.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-01 0.249D+00 0.194D+00 0.579D+00 Coeff: -0.220D-01 0.249D+00 0.194D+00 0.579D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=6.61D-08 MaxDP=5.06D-06 DE=-2.98D-08 OVMax= 1.30D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.41D-08 CP: 1.00D+00 1.09D+00 5.19D-01 7.35D-01 E= -2772.00544840104 Delta-E= -0.000000001030 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00544840104 IErMin= 5 ErrMin= 3.71D-07 ErrMax= 3.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-02 0.678D-01 0.692D-01 0.381D+00 0.489D+00 Coeff: -0.661D-02 0.678D-01 0.692D-01 0.381D+00 0.489D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=2.15D-06 DE=-1.03D-09 OVMax= 4.23D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.10D+00 5.22D-01 8.05D-01 6.46D-01 E= -2772.00544840091 Delta-E= 0.000000000135 Rises=F Damp=F DIIS: error= 5.83D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -2772.00544840104 IErMin= 6 ErrMin= 5.83D-08 ErrMax= 5.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 3.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.721D-03 0.438D-02 0.114D-01 0.118D+00 0.238D+00 0.629D+00 Coeff: -0.721D-03 0.438D-02 0.114D-01 0.118D+00 0.238D+00 0.629D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=7.60D-09 MaxDP=4.33D-07 DE= 1.35D-10 OVMax= 7.31D-07 SCF Done: E(RB3LYP) = -2772.00544840 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0072 KE= 2.752190509403D+03 PE=-1.825375220606D+04 EE= 6.843844361390D+03 Leave Link 502 at Thu Oct 23 03:10:31 2014, MaxMem= 1048576000 cpu: 741.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 03:10:32 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 03:10:32 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 03:11:22 2014, MaxMem= 1048576000 cpu: 399.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.62833087D-01-3.28491017D-01 2.45264382D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014005 0.000009998 -0.000003317 2 6 -0.000023901 -0.000024109 0.000048789 3 6 0.000004049 0.000007914 -0.000007772 4 6 -0.000006659 -0.000010662 -0.000006457 5 6 0.000010857 -0.000004397 0.000008207 6 1 0.000006530 -0.000004698 0.000003599 7 1 -0.000000249 -0.000006370 0.000003081 8 1 -0.000000863 -0.000001626 -0.000001546 9 1 0.000003681 -0.000001945 -0.000002157 10 8 -0.000005854 -0.000021453 -0.000017863 11 8 0.000031474 0.000034193 -0.000019477 12 8 0.000032632 -0.000014996 -0.000003410 13 1 -0.000017074 -0.000001571 0.000002950 14 8 -0.000004133 0.000002466 0.000001640 15 1 -0.000000166 -0.000006438 0.000004923 16 6 0.000011482 -0.000007748 0.000024452 17 8 -0.000001256 0.000025457 -0.000017276 18 8 0.000000607 -0.000000122 -0.000007809 19 6 -0.000014436 -0.000030395 0.000013807 20 1 0.000003877 -0.000008138 0.000001090 21 1 0.000005705 0.000000726 0.000002125 22 1 0.000000243 -0.000000265 0.000000348 23 6 0.000013120 0.000007439 0.000012892 24 6 0.000026489 -0.000005941 0.000032716 25 6 0.000010049 -0.000001831 -0.000015108 26 6 -0.000009331 0.000003375 -0.000006441 27 6 -0.000012678 0.000001681 0.000014370 28 1 -0.000004165 -0.000000704 -0.000001718 29 1 -0.000000610 0.000001287 0.000002239 30 1 0.000001596 0.000000645 0.000001894 31 1 -0.000003105 0.000003451 -0.000006818 32 1 -0.000000874 -0.000000892 -0.000002147 33 8 -0.000012494 0.000003709 -0.000031385 34 8 -0.000027170 -0.000015300 0.000000314 35 8 -0.000001885 -0.000000301 0.000015835 36 1 0.000003978 0.000003889 -0.000007346 37 8 0.000000312 -0.000004065 0.000000149 38 1 0.000002845 -0.000001101 0.000001513 39 6 -0.000016557 0.000040828 0.000013437 40 8 -0.000006850 -0.000012803 -0.000008296 41 8 0.000002222 -0.000008865 -0.000001121 42 6 0.000012766 -0.000014372 0.000011340 43 1 -0.000005246 -0.000002379 -0.000001043 44 1 -0.000005056 0.000001333 -0.000000144 45 1 -0.000002602 0.000001301 -0.000001249 46 6 -0.000029593 -0.000015107 -0.000008598 47 6 -0.000010642 0.000000939 0.000003571 48 6 0.000011119 0.000015443 -0.000011669 49 6 -0.000014410 0.000008939 -0.000002364 50 6 0.000033797 0.000027505 -0.000006351 51 1 -0.000000185 0.000000649 -0.000003375 52 1 -0.000001941 0.000002419 -0.000001349 53 1 -0.000007896 0.000003434 -0.000002840 54 1 -0.000000859 -0.000001210 0.000001241 55 1 0.000001220 0.000001831 -0.000003899 56 8 0.000017631 -0.000002134 -0.000006210 57 8 0.000000211 0.000006977 -0.000016933 58 1 0.000004002 0.000004792 0.000011106 59 8 0.000005065 -0.000009824 0.000004476 60 1 -0.000007945 0.000006051 -0.000000405 61 8 0.000014259 -0.000004862 0.000003322 62 1 -0.000007965 0.000001615 0.000000643 63 6 -0.000002218 -0.000000913 -0.000000360 64 8 -0.000013160 0.000006536 -0.000005233 65 8 0.000002572 0.000001254 -0.000006654 66 6 0.000024028 0.000000735 0.000012444 67 1 -0.000003936 0.000006991 -0.000000811 68 1 -0.000004212 0.000004579 0.000001206 69 1 -0.000001339 0.000002314 -0.000000710 70 19 0.000005096 -0.000005160 -0.000012053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048789 RMS 0.000011638 Leave Link 716 at Thu Oct 23 03:11:22 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 0.000086290 RMS 0.000008361 Search for a local minimum. Step number 80 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .83613D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 DE= -1.73D-07 DEPred=-1.40D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 4.78D-03 DXMaxT set to 2.81D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 1 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 0 1 1 1 0 0 -1 1 ITU= 0 1 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00067 0.00212 0.00240 0.00276 0.00327 Eigenvalues --- 0.00364 0.00401 0.00547 0.00588 0.00616 Eigenvalues --- 0.00741 0.00797 0.00903 0.00985 0.01065 Eigenvalues --- 0.01089 0.01346 0.01432 0.01511 0.01577 Eigenvalues --- 0.01591 0.01672 0.01854 0.01861 0.02005 Eigenvalues --- 0.02332 0.02405 0.02448 0.02634 0.02949 Eigenvalues --- 0.03263 0.03470 0.03608 0.03884 0.04089 Eigenvalues --- 0.04334 0.04449 0.04538 0.04615 0.04649 Eigenvalues --- 0.04791 0.04955 0.05031 0.05089 0.05172 Eigenvalues --- 0.05284 0.05363 0.05560 0.05759 0.05901 Eigenvalues --- 0.06006 0.06123 0.06147 0.06440 0.06470 Eigenvalues --- 0.06537 0.06670 0.06796 0.07024 0.07182 Eigenvalues --- 0.07269 0.07305 0.07514 0.07601 0.07691 Eigenvalues --- 0.07799 0.08241 0.08601 0.08813 0.09128 Eigenvalues --- 0.09575 0.09885 0.10153 0.10265 0.10364 Eigenvalues --- 0.10473 0.10590 0.10725 0.10803 0.10894 Eigenvalues --- 0.11397 0.12394 0.12708 0.13384 0.14492 Eigenvalues --- 0.15026 0.15240 0.15302 0.15641 0.15781 Eigenvalues --- 0.15883 0.15906 0.15980 0.16002 0.16015 Eigenvalues --- 0.16021 0.16065 0.16145 0.16233 0.16322 Eigenvalues --- 0.16723 0.16760 0.17285 0.17427 0.17491 Eigenvalues --- 0.17880 0.18021 0.18214 0.18547 0.19959 Eigenvalues --- 0.20495 0.20687 0.21123 0.21899 0.22380 Eigenvalues --- 0.22767 0.23190 0.23891 0.24110 0.24250 Eigenvalues --- 0.24672 0.24919 0.25105 0.25332 0.25824 Eigenvalues --- 0.26126 0.26385 0.26569 0.26975 0.27405 Eigenvalues --- 0.27754 0.27919 0.28486 0.29110 0.29828 Eigenvalues --- 0.29921 0.30433 0.30724 0.31156 0.31448 Eigenvalues --- 0.31474 0.31555 0.31641 0.31744 0.31786 Eigenvalues --- 0.31887 0.31964 0.32044 0.32173 0.32206 Eigenvalues --- 0.32687 0.33411 0.33913 0.33986 0.33998 Eigenvalues --- 0.34101 0.34214 0.34217 0.34259 0.34323 Eigenvalues --- 0.34397 0.34406 0.34981 0.35315 0.36963 Eigenvalues --- 0.37622 0.39053 0.40513 0.40830 0.41429 Eigenvalues --- 0.42111 0.42301 0.42620 0.43213 0.43604 Eigenvalues --- 0.44155 0.44380 0.44673 0.45129 0.45569 Eigenvalues --- 0.45919 0.46349 0.47421 0.47690 0.48152 Eigenvalues --- 0.51849 0.52454 0.53238 0.55540 0.56399 Eigenvalues --- 0.56962 0.57358 0.57653 0.58024 0.58167 Eigenvalues --- 0.59541 0.59883 0.74119 0.79579 0.95309 Eigenvalues --- 0.97009 0.98466 1.70816 2.14178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 80 79 78 77 76 RFO step: Lambda=-3.93733888D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.30D-06 SmlDif= 1.00D-05 RMS Error= 0.1872317398D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.28719 -0.13224 -0.22588 0.00815 0.06278 Iteration 1 RMS(Cart)= 0.00046281 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000020 ITry= 1 IFail=0 DXMaxC= 2.65D-03 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53456 -0.00001 0.00000 -0.00001 -0.00001 2.53455 R2 2.57877 0.00001 0.00001 0.00001 0.00003 2.57880 R3 2.84730 0.00000 0.00000 0.00001 0.00001 2.84730 R4 2.90003 -0.00001 -0.00001 0.00001 0.00000 2.90003 R5 2.06188 0.00000 -0.00001 -0.00001 -0.00002 2.06186 R6 2.70788 -0.00002 -0.00011 -0.00004 -0.00014 2.70773 R7 2.66693 0.00002 0.00014 0.00002 0.00016 2.66709 R8 2.89845 0.00001 0.00004 -0.00001 0.00003 2.89849 R9 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 R10 2.68350 -0.00001 -0.00006 0.00002 -0.00004 2.68346 R11 2.85278 0.00000 0.00001 0.00000 0.00001 2.85280 R12 2.07514 0.00000 0.00000 0.00000 0.00000 2.07513 R13 2.69986 0.00000 -0.00002 0.00000 -0.00002 2.69984 R14 2.04913 0.00000 0.00000 0.00000 0.00001 2.04914 R15 2.69507 -0.00001 0.00002 -0.00001 0.00000 2.69507 R16 1.84028 -0.00001 0.00001 -0.00002 -0.00001 1.84027 R17 1.83313 0.00000 0.00000 0.00000 0.00000 1.83313 R18 2.51689 0.00000 -0.00003 0.00000 -0.00003 2.51685 R19 2.30259 0.00000 0.00002 -0.00001 0.00001 2.30260 R20 2.72461 0.00002 0.00000 0.00004 0.00004 2.72465 R21 2.06066 0.00000 0.00000 0.00000 0.00000 2.06067 R22 2.06558 0.00000 0.00000 -0.00001 0.00000 2.06558 R23 2.06286 0.00000 -0.00001 0.00000 -0.00001 2.06285 R24 2.91793 0.00000 0.00000 0.00001 0.00001 2.91795 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.69672 -0.00001 -0.00001 -0.00004 -0.00005 2.69667 R27 2.88393 0.00001 -0.00003 0.00002 -0.00001 2.88392 R28 2.90177 0.00000 0.00002 0.00000 0.00002 2.90179 R29 2.07254 0.00000 0.00000 0.00000 0.00000 2.07254 R30 2.69055 0.00003 0.00001 0.00004 0.00005 2.69060 R31 2.67761 -0.00002 -0.00001 -0.00002 -0.00004 2.67758 R32 2.93647 0.00000 0.00002 0.00001 0.00003 2.93650 R33 2.08131 0.00000 0.00001 0.00000 0.00001 2.08133 R34 2.66919 -0.00001 -0.00004 -0.00001 -0.00005 2.66914 R35 2.92403 0.00000 -0.00001 -0.00001 -0.00002 2.92401 R36 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 R37 2.67591 0.00000 -0.00001 0.00001 0.00000 2.67591 R38 2.07235 0.00001 0.00001 0.00001 0.00002 2.07236 R39 2.70025 0.00002 0.00005 0.00003 0.00008 2.70032 R40 1.85951 0.00000 0.00000 0.00000 0.00001 1.85952 R41 1.83306 0.00000 0.00000 0.00000 0.00000 1.83306 R42 2.50892 0.00001 -0.00002 0.00001 -0.00001 2.50891 R43 2.30939 -0.00001 0.00002 -0.00001 0.00000 2.30939 R44 7.05142 -0.00001 -0.00036 -0.00036 -0.00072 7.05071 R45 2.73939 -0.00002 0.00001 -0.00002 -0.00002 2.73938 R46 2.06449 0.00000 0.00000 0.00001 0.00001 2.06450 R47 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R48 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R49 2.90370 -0.00002 -0.00002 -0.00004 -0.00006 2.90364 R50 2.07671 0.00000 0.00001 0.00000 0.00000 2.07672 R51 2.70279 0.00001 -0.00003 0.00002 -0.00001 2.70279 R52 2.89669 0.00000 0.00003 -0.00001 0.00002 2.89671 R53 2.92493 0.00000 0.00002 0.00000 0.00001 2.92495 R54 2.06766 0.00000 -0.00001 0.00000 0.00000 2.06766 R55 2.69728 -0.00001 0.00010 -0.00002 0.00007 2.69736 R56 2.66048 0.00001 -0.00006 0.00001 -0.00005 2.66043 R57 2.89812 0.00000 0.00000 0.00001 0.00002 2.89813 R58 2.07563 0.00000 0.00001 0.00000 0.00001 2.07564 R59 2.68123 -0.00001 -0.00001 -0.00002 -0.00004 2.68119 R60 2.97165 -0.00001 0.00000 -0.00005 -0.00005 2.97160 R61 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R62 2.70269 0.00001 0.00000 0.00001 0.00001 2.70270 R63 2.05374 0.00000 -0.00001 -0.00001 -0.00001 2.05373 R64 1.83260 0.00001 -0.00002 0.00002 0.00000 1.83260 R65 1.83862 0.00000 0.00000 0.00000 0.00000 1.83861 R66 1.84055 0.00001 0.00000 0.00000 0.00000 1.84056 R67 2.51277 0.00002 0.00001 -0.00001 0.00000 2.51277 R68 2.30612 0.00000 -0.00001 0.00000 -0.00001 2.30612 R69 2.72965 0.00002 0.00001 0.00002 0.00003 2.72968 R70 2.06009 0.00000 -0.00001 -0.00001 -0.00001 2.06008 R71 2.06227 0.00000 0.00001 0.00000 0.00001 2.06227 R72 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 A1 2.17370 0.00000 -0.00003 0.00001 -0.00002 2.17368 A2 2.18109 0.00000 0.00008 -0.00004 0.00004 2.18113 A3 1.90616 0.00001 -0.00004 0.00004 0.00000 1.90615 A4 1.95969 0.00001 0.00005 0.00003 0.00008 1.95977 A5 1.93174 0.00001 0.00005 0.00003 0.00009 1.93182 A6 1.94009 -0.00004 -0.00010 -0.00009 -0.00018 1.93991 A7 1.90981 0.00000 0.00003 0.00001 0.00003 1.90984 A8 1.95491 0.00001 -0.00008 0.00001 -0.00007 1.95484 A9 1.75761 0.00002 0.00004 0.00001 0.00006 1.75767 A10 1.90154 0.00000 -0.00003 0.00002 -0.00001 1.90154 A11 1.89890 0.00000 -0.00001 -0.00003 -0.00004 1.89886 A12 1.93647 -0.00001 -0.00001 -0.00001 -0.00002 1.93645 A13 1.89022 0.00000 -0.00001 0.00002 0.00001 1.89023 A14 1.88184 0.00002 0.00002 0.00002 0.00004 1.88188 A15 1.95368 0.00000 0.00003 -0.00001 0.00002 1.95370 A16 1.89508 0.00000 -0.00003 -0.00004 -0.00007 1.89501 A17 1.88598 0.00000 0.00000 0.00001 0.00002 1.88599 A18 1.83892 0.00000 0.00003 0.00002 0.00005 1.83897 A19 1.90848 0.00000 0.00000 0.00000 -0.00001 1.90847 A20 1.99021 0.00000 0.00001 -0.00001 0.00000 1.99022 A21 1.94090 0.00000 0.00000 0.00001 0.00001 1.94090 A22 2.08987 0.00000 -0.00002 -0.00001 -0.00003 2.08985 A23 2.09187 0.00000 0.00001 0.00001 0.00002 2.09188 A24 2.09332 0.00000 0.00001 -0.00001 0.00000 2.09333 A25 2.08479 0.00000 0.00005 0.00000 0.00005 2.08484 A26 2.13856 -0.00009 -0.00017 -0.00002 -0.00019 2.13838 A27 1.90002 0.00000 0.00001 0.00003 0.00004 1.90006 A28 1.89554 0.00000 0.00001 0.00002 0.00003 1.89557 A29 2.11512 -0.00001 0.00005 -0.00005 0.00000 2.11512 A30 2.07310 0.00000 -0.00005 0.00002 -0.00003 2.07307 A31 2.09322 0.00001 0.00001 0.00002 0.00003 2.09325 A32 2.15225 -0.00001 0.00005 -0.00005 0.00000 2.15226 A33 1.84239 0.00000 0.00004 0.00002 0.00005 1.84245 A34 1.91383 -0.00001 -0.00008 -0.00005 -0.00013 1.91370 A35 1.94785 0.00000 0.00001 -0.00001 0.00001 1.94786 A36 1.91046 0.00000 0.00000 0.00003 0.00003 1.91049 A37 1.92415 0.00000 0.00001 0.00000 0.00001 1.92416 A38 1.92341 0.00000 0.00002 0.00001 0.00002 1.92343 A39 1.91770 -0.00001 0.00000 -0.00002 -0.00002 1.91768 A40 1.89482 0.00000 -0.00002 0.00004 0.00002 1.89484 A41 1.93251 0.00000 0.00001 -0.00008 -0.00008 1.93243 A42 1.93821 0.00000 0.00001 0.00000 0.00002 1.93823 A43 1.91744 0.00000 0.00000 -0.00001 -0.00001 1.91743 A44 1.86255 0.00000 -0.00001 0.00008 0.00007 1.86262 A45 1.89652 0.00000 -0.00002 0.00000 -0.00002 1.89650 A46 1.95767 -0.00001 0.00001 0.00000 0.00000 1.95767 A47 1.93956 -0.00001 0.00002 -0.00003 -0.00002 1.93954 A48 1.90102 0.00000 -0.00001 -0.00002 -0.00003 1.90099 A49 1.84058 0.00000 0.00001 0.00003 0.00004 1.84062 A50 1.92420 0.00001 0.00000 0.00002 0.00002 1.92422 A51 1.92662 0.00000 0.00000 0.00001 0.00001 1.92663 A52 1.87199 0.00000 -0.00002 -0.00003 -0.00005 1.87195 A53 1.94914 0.00000 0.00004 0.00000 0.00004 1.94918 A54 1.88688 0.00000 -0.00003 0.00000 -0.00003 1.88685 A55 1.87704 0.00000 -0.00001 0.00001 0.00001 1.87705 A56 1.95170 0.00000 0.00001 0.00000 0.00001 1.95171 A57 1.94747 0.00000 -0.00002 0.00001 0.00000 1.94747 A58 1.84705 0.00000 0.00000 -0.00001 -0.00001 1.84703 A59 1.97411 0.00000 0.00000 0.00000 0.00000 1.97410 A60 1.87519 0.00000 0.00002 -0.00001 0.00001 1.87519 A61 1.86760 0.00000 0.00001 0.00001 0.00002 1.86762 A62 1.95126 0.00000 0.00000 -0.00001 -0.00001 1.95125 A63 1.79931 0.00002 0.00003 -0.00004 0.00000 1.79931 A64 1.97556 0.00000 -0.00002 0.00006 0.00003 1.97560 A65 1.93899 -0.00001 -0.00002 0.00000 -0.00002 1.93896 A66 1.87356 0.00000 0.00000 0.00002 0.00001 1.87358 A67 1.94636 -0.00001 -0.00001 -0.00004 -0.00005 1.94631 A68 1.92592 0.00000 0.00002 0.00001 0.00003 1.92595 A69 2.03636 0.00000 -0.00002 0.00002 0.00000 2.03635 A70 2.12205 0.00000 -0.00002 0.00003 0.00001 2.12206 A71 1.89244 0.00001 0.00001 0.00005 0.00007 1.89251 A72 1.89411 0.00000 0.00000 -0.00001 0.00000 1.89411 A73 1.93311 -0.00003 0.00001 -0.00008 -0.00006 1.93304 A74 2.17751 0.00001 -0.00002 0.00002 0.00000 2.17750 A75 1.40349 0.00001 -0.00005 -0.00001 -0.00005 1.40343 A76 2.17153 0.00002 0.00001 0.00005 0.00007 2.17159 A77 2.94398 0.00002 0.00008 0.00003 0.00011 2.94409 A78 0.77414 0.00000 0.00003 0.00002 0.00005 0.77419 A79 2.04103 0.00000 0.00000 0.00002 0.00002 2.04105 A80 1.92187 0.00000 -0.00002 -0.00001 -0.00002 1.92185 A81 1.91786 0.00000 0.00000 0.00002 0.00003 1.91789 A82 1.83501 0.00000 0.00000 0.00001 0.00001 1.83502 A83 1.91597 0.00000 0.00001 0.00000 0.00001 1.91597 A84 1.93343 0.00000 0.00000 -0.00003 -0.00003 1.93340 A85 1.93841 0.00000 0.00001 0.00000 0.00001 1.93841 A86 1.88653 0.00000 0.00002 -0.00003 -0.00001 1.88652 A87 1.88747 0.00000 -0.00001 0.00002 0.00001 1.88748 A88 1.95473 0.00000 0.00000 -0.00005 -0.00005 1.95468 A89 1.91782 0.00000 0.00001 -0.00002 0.00000 1.91782 A90 1.85978 0.00000 -0.00002 -0.00003 -0.00005 1.85973 A91 1.95630 0.00001 0.00000 0.00010 0.00010 1.95640 A92 1.93346 0.00000 0.00003 -0.00002 0.00001 1.93347 A93 1.96491 0.00000 -0.00002 0.00000 -0.00002 1.96489 A94 1.85335 0.00000 0.00001 0.00002 0.00003 1.85338 A95 1.81904 0.00000 -0.00004 0.00001 -0.00003 1.81900 A96 1.94231 0.00000 0.00002 0.00002 0.00004 1.94235 A97 1.95306 0.00000 0.00000 -0.00002 -0.00002 1.95303 A98 1.93385 0.00000 0.00002 -0.00003 -0.00001 1.93384 A99 1.88708 0.00000 -0.00001 0.00000 0.00000 1.88708 A100 1.95145 0.00000 0.00000 0.00000 0.00000 1.95145 A101 1.89653 0.00000 -0.00005 0.00002 -0.00002 1.89651 A102 1.85716 0.00000 0.00003 -0.00002 0.00001 1.85718 A103 1.93747 0.00000 0.00000 0.00003 0.00002 1.93749 A104 1.95117 0.00000 0.00003 -0.00004 -0.00001 1.95117 A105 1.88146 0.00000 -0.00003 0.00004 0.00001 1.88147 A106 1.91624 0.00000 -0.00001 0.00001 0.00000 1.91623 A107 1.91392 0.00000 0.00001 -0.00001 0.00000 1.91393 A108 1.94156 0.00000 0.00001 0.00000 0.00001 1.94156 A109 1.85610 0.00000 -0.00001 0.00000 -0.00001 1.85609 A110 1.86957 0.00000 -0.00002 -0.00003 -0.00005 1.86952 A111 1.89736 0.00000 0.00000 -0.00002 -0.00003 1.89734 A112 1.93101 0.00000 -0.00003 0.00002 -0.00001 1.93100 A113 1.91470 0.00001 0.00000 0.00003 0.00002 1.91473 A114 1.91948 0.00000 0.00003 0.00001 0.00003 1.91951 A115 1.93061 0.00000 0.00002 0.00000 0.00003 1.93063 A116 1.96339 0.00000 -0.00001 -0.00002 -0.00003 1.96336 A117 1.90648 0.00000 0.00005 -0.00001 0.00004 1.90652 A118 1.86367 0.00000 0.00000 0.00000 0.00000 1.86367 A119 1.85857 0.00000 -0.00002 0.00003 0.00001 1.85858 A120 2.11742 0.00003 -0.00003 0.00009 0.00006 2.11748 A121 2.09834 -0.00002 0.00002 -0.00008 -0.00006 2.09828 A122 2.06545 -0.00001 0.00001 -0.00001 0.00000 2.06545 A123 2.18303 0.00003 -0.00001 0.00003 0.00002 2.18305 A124 1.92047 0.00000 0.00002 0.00001 0.00003 1.92050 A125 1.94671 0.00000 -0.00001 -0.00002 -0.00004 1.94667 A126 1.82411 0.00000 -0.00001 -0.00003 -0.00004 1.82407 A127 1.92198 0.00000 -0.00001 0.00003 0.00002 1.92200 A128 1.92758 0.00000 0.00002 0.00000 0.00003 1.92761 A129 1.92108 0.00000 -0.00001 0.00001 0.00000 1.92108 D1 -0.10552 0.00000 -0.00007 -0.00004 -0.00011 -0.10563 D2 -3.11044 0.00000 -0.00002 -0.00003 -0.00005 -3.11049 D3 2.78648 0.00000 -0.00006 0.00002 -0.00004 2.78643 D4 -0.21844 0.00000 -0.00002 0.00003 0.00002 -0.21842 D5 0.06862 -0.00001 0.00033 0.00022 0.00055 0.06917 D6 -2.85693 0.00000 0.00031 0.00017 0.00048 -2.85645 D7 0.88912 0.00001 0.00020 -0.00001 0.00019 0.88932 D8 -2.18903 0.00001 0.00014 0.00009 0.00023 -2.18880 D9 -2.46964 0.00000 0.00021 0.00004 0.00025 -2.46939 D10 0.73539 0.00001 0.00015 0.00015 0.00029 0.73568 D11 1.13746 0.00000 0.00021 0.00014 0.00035 1.13781 D12 -0.91992 0.00000 0.00024 0.00012 0.00036 -0.91956 D13 -3.07660 0.00001 0.00022 0.00017 0.00039 -3.07621 D14 -1.00237 0.00000 0.00010 0.00009 0.00019 -1.00219 D15 -3.05975 0.00000 0.00013 0.00007 0.00020 -3.05955 D16 1.06676 0.00001 0.00010 0.00012 0.00022 1.06698 D17 -2.94034 -0.00001 0.00007 0.00010 0.00017 -2.94017 D18 1.28547 -0.00001 0.00010 0.00008 0.00019 1.28565 D19 -0.87120 0.00000 0.00008 0.00013 0.00021 -0.87100 D20 0.49917 0.00001 -0.00031 -0.00023 -0.00054 0.49863 D21 -1.66945 0.00000 -0.00043 -0.00030 -0.00072 -1.67017 D22 2.55247 -0.00003 -0.00037 -0.00031 -0.00068 2.55179 D23 -1.60210 0.00001 -0.00003 -0.00022 -0.00026 -1.60235 D24 0.60593 0.00000 -0.00010 -0.00025 -0.00035 0.60558 D25 2.63393 0.00001 -0.00008 -0.00023 -0.00031 2.63362 D26 0.94404 0.00000 0.00011 0.00005 0.00016 0.94420 D27 3.01233 0.00000 0.00008 0.00004 0.00012 3.01245 D28 -1.19469 0.00000 0.00010 0.00007 0.00016 -1.19453 D29 3.00689 0.00000 0.00007 0.00004 0.00011 3.00700 D30 -1.20800 0.00000 0.00005 0.00002 0.00007 -1.20793 D31 0.86816 0.00000 0.00006 0.00005 0.00011 0.86827 D32 -1.15905 0.00000 0.00012 0.00004 0.00016 -1.15889 D33 0.90925 0.00001 0.00010 0.00003 0.00013 0.90937 D34 2.98541 0.00001 0.00011 0.00006 0.00017 2.98557 D35 1.30672 0.00000 0.00030 0.00003 0.00032 1.30705 D36 -2.89546 0.00000 0.00027 0.00006 0.00033 -2.89513 D37 -0.81822 0.00001 0.00029 0.00009 0.00038 -0.81784 D38 -0.42345 0.00000 -0.00014 -0.00008 -0.00022 -0.42367 D39 2.58135 0.00000 -0.00019 -0.00010 -0.00028 2.58107 D40 -2.47747 0.00000 -0.00012 -0.00008 -0.00020 -2.47767 D41 0.52733 0.00000 -0.00017 -0.00009 -0.00026 0.52707 D42 1.62072 0.00000 -0.00012 -0.00009 -0.00021 1.62051 D43 -1.65766 0.00000 -0.00017 -0.00010 -0.00027 -1.65793 D44 3.08871 0.00000 -0.00020 -0.00024 -0.00044 3.08827 D45 1.01236 0.00000 -0.00018 -0.00021 -0.00039 1.01197 D46 -1.15533 0.00000 -0.00018 -0.00021 -0.00039 -1.15572 D47 2.75566 0.00000 -0.00010 0.00019 0.00009 2.75576 D48 -1.50927 0.00001 -0.00010 0.00022 0.00012 -1.50915 D49 0.66891 0.00000 -0.00010 0.00027 0.00017 0.66908 D50 0.29629 0.00001 -0.00041 0.00047 0.00006 0.29635 D51 -2.90946 0.00001 -0.00035 0.00036 0.00001 -2.90945 D52 2.50934 -0.00001 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0.00000 0.00005 0.00003 0.00007 -0.56993 D144 -2.70800 0.00000 0.00006 -0.00001 0.00005 -2.70795 D145 -0.52248 0.00000 0.00005 0.00004 0.00009 -0.52239 D146 -2.59909 0.00000 0.00010 0.00003 0.00012 -2.59896 D147 1.54610 0.00000 0.00010 0.00000 0.00010 1.54620 D148 -2.66539 0.00000 0.00005 0.00006 0.00011 -2.66528 D149 1.54119 0.00000 0.00010 0.00005 0.00014 1.54134 D150 -0.59680 0.00000 0.00011 0.00001 0.00012 -0.59668 D151 -0.58615 0.00000 -0.00003 -0.00008 -0.00011 -0.58626 D152 -2.68260 0.00000 -0.00002 -0.00007 -0.00009 -2.68269 D153 1.49977 0.00000 -0.00002 -0.00008 -0.00010 1.49967 D154 -2.82765 0.00000 -0.00004 0.00006 0.00002 -2.82764 D155 -0.72217 0.00000 0.00001 0.00006 0.00007 -0.72210 D156 1.30516 0.00000 -0.00002 0.00006 0.00004 1.30520 D157 0.94527 0.00000 -0.00008 0.00013 0.00005 0.94532 D158 3.05000 0.00000 -0.00007 0.00012 0.00005 3.05005 D159 -1.21823 0.00000 -0.00011 0.00016 0.00005 -1.21819 D160 3.01616 0.00000 -0.00011 0.00013 0.00003 3.01618 D161 -1.16230 0.00000 -0.00009 0.00012 0.00003 -1.16227 D162 0.85265 0.00000 -0.00013 0.00016 0.00003 0.85268 D163 -1.17962 0.00000 -0.00012 0.00017 0.00005 -1.17957 D164 0.92511 0.00000 -0.00010 0.00016 0.00006 0.92516 D165 2.94006 0.00000 -0.00014 0.00019 0.00005 2.94011 D166 0.81898 0.00000 -0.00028 -0.00002 -0.00030 0.81868 D167 2.93263 -0.00001 -0.00023 -0.00008 -0.00031 2.93232 D168 -1.28998 0.00000 -0.00027 -0.00004 -0.00031 -1.29029 D169 -2.32316 0.00000 0.00013 -0.00019 -0.00007 -2.32323 D170 -0.28404 0.00000 0.00010 -0.00023 -0.00013 -0.28416 D171 1.83650 0.00000 0.00015 -0.00020 -0.00006 1.83644 D172 1.87433 0.00000 0.00014 -0.00021 -0.00008 1.87425 D173 -2.36973 0.00000 0.00011 -0.00025 -0.00014 -2.36987 D174 -0.24920 0.00000 0.00016 -0.00022 -0.00007 -0.24926 D175 -0.17395 0.00000 0.00014 -0.00021 -0.00007 -0.17402 D176 1.86518 0.00000 0.00012 -0.00025 -0.00013 1.86504 D177 -2.29747 0.00000 0.00016 -0.00022 -0.00006 -2.29753 D178 1.64169 0.00000 -0.00012 0.00002 -0.00010 1.64159 D179 -0.52741 0.00000 -0.00016 0.00007 -0.00009 -0.52750 D180 -2.61051 0.00001 -0.00017 0.00008 -0.00009 -2.61060 D181 0.13029 0.00000 0.00001 -0.00025 -0.00025 0.13005 D182 -2.94405 0.00000 0.00001 -0.00018 -0.00017 -2.94422 D183 -1.47316 0.00000 0.00023 0.00030 0.00053 -1.47263 D184 0.66520 0.00000 0.00022 0.00033 0.00055 0.66575 D185 2.74037 0.00000 0.00020 0.00031 0.00051 2.74088 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002654 0.001800 NO RMS Displacement 0.000463 0.001200 YES Predicted change in Energy=-6.746725D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:11:22 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 -4.009356 0.298096 1.684502 2 6 0 -3.097731 -0.918686 -0.193434 3 6 0 -4.071695 -0.072268 -1.024127 4 6 0 -5.427363 -0.026441 -0.308134 5 6 0 -5.208638 0.456630 1.105300 6 1 0 -4.213813 -0.553196 -2.001340 7 1 0 -6.069882 0.686985 -0.841095 8 1 0 -5.975055 1.041059 1.602166 9 1 0 -3.403811 -1.964367 -0.135618 10 8 0 -2.966940 -0.386521 1.130503 11 8 0 -1.774186 -0.780331 -0.663583 12 8 0 -3.602689 1.261898 -1.152615 13 1 0 -2.868108 1.277264 -1.791753 14 8 0 -5.946585 -1.354592 -0.395272 15 1 0 -6.786925 -1.390745 0.087967 16 6 0 -3.512331 1.083859 2.870155 17 8 0 -4.246036 1.202878 3.975308 18 8 0 -2.448353 1.670907 2.780539 19 6 0 -5.361848 0.342623 4.281536 20 1 0 -5.333309 0.199909 5.362237 21 1 0 -6.295440 0.838888 4.004233 22 1 0 -5.279962 -0.618883 3.771227 23 6 0 -0.056575 -0.820891 -2.233331 24 6 0 1.014910 -1.204143 -0.090239 25 6 0 0.852121 -2.673371 -0.505955 26 6 0 -0.589450 -2.932576 -1.024971 27 6 0 -1.211534 -1.655707 -1.638828 28 1 0 0.545332 -1.442247 -2.901937 29 1 0 1.006937 -3.287018 0.395450 30 1 0 -0.488989 -3.670970 -1.832527 31 1 0 -1.950866 -1.921602 -2.403892 32 1 0 0.327402 -0.995670 0.738445 33 8 0 0.732784 -0.308585 -1.160564 34 8 0 2.312144 -0.959781 0.424653 35 8 0 1.746917 -3.025083 -1.540674 36 1 0 2.664483 -2.975898 -1.188625 37 8 0 -1.473079 -3.378024 -0.012097 38 1 0 -1.241105 -4.290941 0.219632 39 6 0 -0.598632 0.385561 -2.994680 40 8 0 -0.635940 0.140807 -4.299049 41 8 0 -0.995159 1.417513 -2.473801 42 6 0 -1.183288 1.181219 -5.147186 43 1 0 -2.235112 1.349260 -4.904380 44 1 0 -0.620341 2.106216 -5.010357 45 1 0 -1.076863 0.805152 -6.163031 46 6 0 3.887798 0.804623 0.739906 47 6 0 5.987912 -0.294944 0.899562 48 6 0 5.778149 -0.551567 -0.612351 49 6 0 4.368794 -1.092607 -0.882541 50 6 0 3.258427 -0.155124 -0.281727 51 1 0 4.450842 1.569783 0.187452 52 1 0 6.511089 -1.302773 -0.936279 53 1 0 4.241219 -1.166457 -1.965289 54 1 0 2.767856 0.410548 -1.069419 55 1 0 6.323846 -1.205424 1.404893 56 8 0 4.776307 0.051487 1.569943 57 8 0 6.951249 0.727316 0.994278 58 1 0 7.325301 0.731929 1.888997 59 8 0 5.902165 0.640610 -1.371558 60 1 0 6.708235 1.088584 -1.061382 61 8 0 4.254977 -2.423770 -0.372103 62 1 0 3.883338 -2.345109 0.524744 63 6 0 2.826443 1.548961 1.557943 64 8 0 3.121681 2.107750 2.727857 65 8 0 1.701595 1.702150 1.110181 66 6 0 4.450840 2.220682 3.282045 67 1 0 4.717026 1.301632 3.804456 68 1 0 5.189581 2.440879 2.509563 69 1 0 4.384370 3.052352 3.984198 70 19 0 -0.875998 1.676826 0.494821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1326193 0.0566499 0.0482237 Leave Link 202 at Thu Oct 23 03:11:22 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 5885.7510007276 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 23 03:11:22 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= 9.86D-04 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= 649 650 650 650 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 03:11:24 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:11:24 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_input0081-185347/Gau-62841.chk" B after Tr= 0.000047 0.000017 -0.000088 Rot= 1.000000 0.000008 -0.000001 -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 Thu Oct 23 03:11:25 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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00544741778 DIIS: error= 2.71D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00544741778 IErMin= 1 ErrMin= 2.71D-05 ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-07 BMatP= 5.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.907 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=1.26D-04 OVMax= 1.37D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 1.00D+00 E= -2772.00544847446 Delta-E= -0.000001056680 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2772.00544847446 IErMin= 2 ErrMin= 2.57D-06 ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 5.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D-01 0.106D+01 Coeff: -0.644D-01 0.106D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=3.83D-07 MaxDP=2.43D-05 DE=-1.06D-06 OVMax= 5.17D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.58D-07 CP: 1.00D+00 1.07D+00 E= -2772.00544847575 Delta-E= -0.000000001295 Rises=F Damp=F DIIS: error= 2.88D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2772.00544847575 IErMin= 2 ErrMin= 2.57D-06 ErrMax= 2.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-01 0.647D+00 0.405D+00 Coeff: -0.514D-01 0.647D+00 0.405D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=2.05D-05 DE=-1.30D-09 OVMax= 4.43D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 1.09D+00 4.94D-01 E= -2772.00544848933 Delta-E= -0.000000013573 Rises=F Damp=F DIIS: error= 6.37D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2772.00544848933 IErMin= 4 ErrMin= 6.37D-07 ErrMax= 6.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-10 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-01 0.214D+00 0.211D+00 0.594D+00 Coeff: -0.187D-01 0.214D+00 0.211D+00 0.594D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.44D-08 MaxDP=5.43D-06 DE=-1.36D-08 OVMax= 1.39D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.08D-08 CP: 1.00D+00 1.09D+00 5.32D-01 6.95D-01 E= -2772.00544849025 Delta-E= -0.000000000920 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2772.00544849025 IErMin= 5 ErrMin= 2.46D-07 ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-10 BMatP= 8.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-02 0.614D-01 0.849D-01 0.368D+00 0.491D+00 Coeff: -0.589D-02 0.614D-01 0.849D-01 0.368D+00 0.491D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=1.97D-06 DE=-9.20D-10 OVMax= 3.90D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 1.09D+00 5.36D-01 7.71D-01 6.42D-01 E= -2772.00544849035 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 5.37D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2772.00544849035 IErMin= 6 ErrMin= 5.37D-08 ErrMax= 5.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-12 BMatP= 1.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-03 0.784D-03 0.124D-01 0.949D-01 0.224D+00 0.668D+00 Coeff: -0.371D-03 0.784D-03 0.124D-01 0.949D-01 0.224D+00 0.668D+00 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.49D-09 MaxDP=5.87D-07 DE=-1.06D-10 OVMax= 5.54D-07 SCF Done: E(RB3LYP) = -2772.00544849 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0072 KE= 2.752190594658D+03 PE=-1.825383053591D+04 EE= 6.843883492036D+03 Leave Link 502 at Thu Oct 23 03:12:58 2014, MaxMem= 1048576000 cpu: 735.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 03:12:58 2014, MaxMem= 1048576000 cpu: 3.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 03:12:58 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Thu Oct 23 03:13:48 2014, MaxMem= 1048576000 cpu: 400.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.62205341D-01-3.28272450D-01 2.45535406D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004191 -0.000004487 -0.000006832 2 6 0.000011888 -0.000013425 0.000012933 3 6 -0.000013294 -0.000016648 -0.000002516 4 6 -0.000002020 0.000001643 -0.000002285 5 6 0.000003358 0.000001063 0.000010319 6 1 0.000005360 -0.000002540 0.000001820 7 1 -0.000001098 -0.000006145 0.000002050 8 1 0.000000926 -0.000001688 0.000000727 9 1 -0.000000621 -0.000001552 -0.000000537 10 8 -0.000006065 -0.000002546 0.000005935 11 8 0.000005838 0.000008372 -0.000009018 12 8 0.000021235 -0.000000262 -0.000000394 13 1 -0.000014455 -0.000004028 0.000002081 14 8 0.000003300 -0.000003556 -0.000003715 15 1 -0.000000019 -0.000002082 0.000004447 16 6 0.000022598 -0.000000998 0.000011178 17 8 -0.000008535 0.000018401 -0.000006910 18 8 -0.000006926 -0.000004287 -0.000004223 19 6 -0.000008166 -0.000020084 0.000010713 20 1 0.000002704 -0.000006453 0.000001354 21 1 0.000003535 -0.000002608 0.000001098 22 1 0.000000397 -0.000001779 0.000001088 23 6 0.000003908 -0.000005395 0.000006880 24 6 0.000014765 -0.000009725 0.000022438 25 6 0.000000717 -0.000000374 -0.000000688 26 6 -0.000000818 0.000001799 -0.000004486 27 6 -0.000009856 0.000010342 0.000009071 28 1 -0.000001854 -0.000000474 -0.000001498 29 1 0.000000590 0.000001502 0.000000352 30 1 0.000001850 0.000000738 0.000000673 31 1 0.000000137 0.000000129 -0.000002939 32 1 0.000000773 -0.000000624 -0.000000893 33 8 -0.000002946 0.000006925 -0.000019935 34 8 -0.000018057 -0.000002195 -0.000007226 35 8 0.000001288 0.000002214 0.000000512 36 1 0.000000876 0.000001162 -0.000002432 37 8 0.000001213 -0.000003087 -0.000000150 38 1 0.000002714 -0.000001846 0.000001463 39 6 -0.000004958 0.000030019 0.000022439 40 8 -0.000009525 -0.000003678 -0.000009043 41 8 0.000003427 -0.000008407 -0.000014483 42 6 0.000008392 -0.000010437 0.000008166 43 1 -0.000004273 -0.000001654 -0.000000599 44 1 -0.000004216 0.000001080 -0.000000090 45 1 -0.000002510 0.000000892 -0.000000741 46 6 -0.000023800 -0.000002309 -0.000005095 47 6 -0.000033992 -0.000003414 0.000013147 48 6 0.000010071 0.000006114 -0.000005699 49 6 -0.000008235 0.000004248 -0.000003435 50 6 0.000014324 0.000008757 0.000003125 51 1 0.000000170 0.000000995 -0.000001369 52 1 -0.000001046 0.000005052 -0.000001281 53 1 -0.000006672 0.000003169 -0.000001800 54 1 -0.000001632 0.000000672 -0.000000637 55 1 0.000003214 0.000001984 -0.000004347 56 8 0.000024948 -0.000005249 -0.000013749 57 8 0.000010248 0.000013768 -0.000018730 58 1 0.000001552 0.000003126 0.000009551 59 8 0.000002689 -0.000002478 -0.000000419 60 1 -0.000004204 0.000006213 -0.000002066 61 8 0.000017371 -0.000002752 0.000002875 62 1 -0.000006699 0.000002451 -0.000001841 63 6 0.000011467 0.000001706 0.000005009 64 8 -0.000009431 0.000000395 -0.000005009 65 8 -0.000003452 0.000000184 -0.000007965 66 6 0.000016660 0.000005787 0.000005851 67 1 -0.000003744 0.000005953 0.000000638 68 1 -0.000004061 0.000003486 0.000002056 69 1 0.000000086 0.000002423 0.000000481 70 19 -0.000003221 -0.000003499 -0.000005393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033992 RMS 0.000008139 Leave Link 716 at Thu Oct 23 03:13:48 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000035282 RMS 0.000005546 Search for a local minimum. Step number 81 out of a maximum of 396 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .55463D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 DE= -8.94D-08 DEPred=-6.75D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 3.62D-03 DXMaxT set to 2.81D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 1 0 1 1 1 0 0 -1 ITU= 1 0 1 0 0 -1 0 1 1 1 1 1 0 -1 0 -1 0 -1 1 1 ITU= 0 Eigenvalues --- 0.00066 0.00210 0.00242 0.00272 0.00329 Eigenvalues --- 0.00347 0.00401 0.00529 0.00602 0.00621 Eigenvalues --- 0.00703 0.00797 0.00914 0.00917 0.01040 Eigenvalues --- 0.01074 0.01356 0.01455 0.01511 0.01571 Eigenvalues --- 0.01587 0.01645 0.01855 0.01870 0.02003 Eigenvalues --- 0.02332 0.02396 0.02459 0.02620 0.02945 Eigenvalues --- 0.03245 0.03454 0.03588 0.03883 0.04090 Eigenvalues --- 0.04320 0.04442 0.04543 0.04594 0.04643 Eigenvalues --- 0.04778 0.04947 0.05020 0.05084 0.05192 Eigenvalues --- 0.05263 0.05357 0.05570 0.05790 0.05930 Eigenvalues --- 0.06027 0.06120 0.06150 0.06433 0.06465 Eigenvalues --- 0.06560 0.06672 0.06776 0.07036 0.07177 Eigenvalues --- 0.07268 0.07309 0.07494 0.07613 0.07690 Eigenvalues --- 0.07811 0.08263 0.08588 0.08824 0.09116 Eigenvalues --- 0.09646 0.09886 0.10143 0.10265 0.10364 Eigenvalues --- 0.10477 0.10586 0.10727 0.10804 0.10905 Eigenvalues --- 0.11451 0.12373 0.12749 0.13355 0.14506 Eigenvalues --- 0.14934 0.15235 0.15315 0.15654 0.15814 Eigenvalues --- 0.15838 0.15885 0.15976 0.16010 0.16016 Eigenvalues --- 0.16022 0.16084 0.16155 0.16225 0.16326 Eigenvalues --- 0.16725 0.16772 0.17234 0.17438 0.17597 Eigenvalues --- 0.17870 0.18008 0.18205 0.18568 0.19723 Eigenvalues --- 0.20259 0.20717 0.21290 0.21783 0.22556 Eigenvalues --- 0.22609 0.23197 0.23941 0.24138 0.24308 Eigenvalues --- 0.24522 0.24918 0.25070 0.25262 0.25725 Eigenvalues --- 0.26172 0.26508 0.26888 0.26982 0.27385 Eigenvalues --- 0.27828 0.27940 0.28430 0.29252 0.29801 Eigenvalues --- 0.30376 0.30648 0.30843 0.31109 0.31448 Eigenvalues --- 0.31492 0.31551 0.31646 0.31766 0.31786 Eigenvalues --- 0.31931 0.31966 0.32101 0.32166 0.32212 Eigenvalues --- 0.32875 0.33634 0.33947 0.33995 0.33998 Eigenvalues --- 0.34108 0.34213 0.34239 0.34269 0.34372 Eigenvalues --- 0.34397 0.34420 0.35297 0.35651 0.37022 Eigenvalues --- 0.37237 0.39085 0.40387 0.40653 0.41426 Eigenvalues --- 0.42118 0.42339 0.42624 0.43337 0.43578 Eigenvalues --- 0.44159 0.44372 0.44669 0.45134 0.45532 Eigenvalues --- 0.45834 0.46341 0.47397 0.47679 0.48318 Eigenvalues --- 0.51844 0.52359 0.53280 0.55532 0.56409 Eigenvalues --- 0.56951 0.57323 0.57661 0.58016 0.58166 Eigenvalues --- 0.59405 0.59927 0.71813 0.79427 0.95286 Eigenvalues --- 0.97057 0.98765 1.67362 2.13016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 81 80 79 78 77 RFO step: Lambda=-1.95794097D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.04D-07 SmlDif= 1.00D-05 RMS Error= 0.1436108299D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.52241 -0.41636 -0.21762 0.08289 0.02868 Iteration 1 RMS(Cart)= 0.00032528 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 1.60D-03 DCOld= 1.00D+10 DXMaxT= 2.81D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53455 0.00000 -0.00001 0.00000 -0.00001 2.53454 R2 2.57880 0.00000 0.00002 -0.00001 0.00001 2.57881 R3 2.84730 0.00000 0.00001 0.00000 0.00001 2.84731 R4 2.90003 -0.00001 0.00000 0.00000 0.00000 2.90003 R5 2.06186 0.00000 -0.00001 0.00000 -0.00001 2.06185 R6 2.70773 0.00001 -0.00009 0.00003 -0.00006 2.70767 R7 2.66709 0.00000 0.00011 -0.00001 0.00010 2.66719 R8 2.89849 0.00000 0.00002 -0.00001 0.00001 2.89850 R9 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 R10 2.68346 0.00000 -0.00003 0.00001 -0.00003 2.68343 R11 2.85280 0.00000 0.00001 0.00000 0.00001 2.85281 R12 2.07513 0.00000 0.00000 0.00000 -0.00001 2.07513 R13 2.69984 0.00000 -0.00001 0.00000 -0.00001 2.69983 R14 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R15 2.69507 -0.00001 0.00000 -0.00001 -0.00001 2.69507 R16 1.84027 -0.00001 -0.00001 -0.00001 -0.00002 1.84025 R17 1.83313 0.00000 0.00000 0.00000 0.00000 1.83313 R18 2.51685 0.00001 -0.00002 0.00002 0.00000 2.51685 R19 2.30260 -0.00001 0.00001 -0.00001 0.00000 2.30260 R20 2.72465 0.00002 0.00004 0.00003 0.00007 2.72472 R21 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R22 2.06558 0.00000 0.00000 0.00000 -0.00001 2.06557 R23 2.06285 0.00000 -0.00001 0.00000 -0.00001 2.06284 R24 2.91795 0.00000 0.00001 0.00000 0.00001 2.91796 R25 2.06613 0.00000 0.00000 0.00000 0.00001 2.06613 R26 2.69667 0.00000 -0.00004 -0.00002 -0.00006 2.69661 R27 2.88392 0.00001 0.00000 0.00001 0.00001 2.88393 R28 2.90179 0.00000 0.00002 0.00001 0.00002 2.90181 R29 2.07254 0.00000 0.00000 0.00000 0.00000 2.07254 R30 2.69060 0.00002 0.00004 0.00002 0.00007 2.69066 R31 2.67758 -0.00001 -0.00003 -0.00003 -0.00006 2.67752 R32 2.93650 0.00000 0.00003 -0.00001 0.00002 2.93652 R33 2.08133 0.00000 0.00001 0.00000 0.00001 2.08134 R34 2.66914 0.00000 -0.00003 0.00000 -0.00003 2.66910 R35 2.92401 0.00000 -0.00002 -0.00002 -0.00004 2.92398 R36 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 R37 2.67591 0.00000 0.00000 0.00000 0.00000 2.67591 R38 2.07236 0.00000 0.00001 0.00000 0.00001 2.07237 R39 2.70032 0.00001 0.00006 0.00000 0.00006 2.70039 R40 1.85952 0.00000 0.00000 0.00000 0.00000 1.85952 R41 1.83306 0.00000 0.00000 0.00000 0.00000 1.83306 R42 2.50891 0.00001 0.00000 0.00001 0.00001 2.50892 R43 2.30939 -0.00001 0.00000 -0.00001 -0.00001 2.30938 R44 7.05071 -0.00001 -0.00056 -0.00011 -0.00067 7.05004 R45 2.73938 -0.00001 -0.00002 -0.00002 -0.00004 2.73934 R46 2.06450 0.00000 0.00000 0.00001 0.00001 2.06451 R47 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R48 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R49 2.90364 0.00000 -0.00005 0.00001 -0.00004 2.90360 R50 2.07672 0.00000 0.00001 0.00000 0.00001 2.07672 R51 2.70279 0.00001 0.00000 0.00002 0.00001 2.70280 R52 2.89671 0.00000 0.00001 -0.00001 0.00000 2.89671 R53 2.92495 0.00000 0.00002 0.00001 0.00003 2.92497 R54 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R55 2.69736 -0.00002 0.00003 -0.00003 0.00000 2.69736 R56 2.66043 0.00001 -0.00001 0.00002 0.00001 2.66043 R57 2.89813 0.00000 0.00000 0.00000 0.00000 2.89813 R58 2.07564 0.00000 0.00000 0.00000 0.00000 2.07564 R59 2.68119 0.00000 -0.00002 0.00000 -0.00003 2.68116 R60 2.97160 0.00000 -0.00003 0.00000 -0.00003 2.97157 R61 2.06497 0.00000 0.00000 0.00000 0.00000 2.06498 R62 2.70270 0.00000 0.00002 0.00000 0.00002 2.70272 R63 2.05373 0.00000 -0.00001 0.00000 -0.00001 2.05372 R64 1.83260 0.00001 0.00000 0.00000 0.00001 1.83261 R65 1.83861 0.00000 0.00000 0.00000 0.00000 1.83861 R66 1.84056 0.00000 0.00001 -0.00001 0.00000 1.84056 R67 2.51277 0.00001 0.00000 0.00000 0.00001 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0.00001 -1.16226 D162 0.85268 0.00000 0.00002 0.00000 0.00001 0.85269 D163 -1.17957 0.00000 0.00001 0.00002 0.00003 -1.17954 D164 0.92516 0.00000 0.00000 0.00002 0.00002 0.92519 D165 2.94011 0.00000 0.00003 0.00000 0.00003 2.94014 D166 0.81868 0.00000 -0.00025 -0.00010 -0.00035 0.81833 D167 2.93232 0.00000 -0.00025 -0.00012 -0.00037 2.93196 D168 -1.29029 0.00000 -0.00025 -0.00011 -0.00036 -1.29065 D169 -2.32323 0.00000 -0.00002 -0.00015 -0.00017 -2.32340 D170 -0.28416 0.00000 -0.00005 -0.00009 -0.00014 -0.28430 D171 1.83644 0.00000 0.00001 -0.00012 -0.00010 1.83634 D172 1.87425 0.00000 -0.00003 -0.00016 -0.00020 1.87405 D173 -2.36987 0.00000 -0.00006 -0.00010 -0.00016 -2.37003 D174 -0.24926 0.00000 0.00000 -0.00013 -0.00013 -0.24939 D175 -0.17402 -0.00001 -0.00006 -0.00015 -0.00021 -0.17423 D176 1.86504 0.00000 -0.00009 -0.00009 -0.00017 1.86487 D177 -2.29753 0.00000 -0.00002 -0.00012 -0.00014 -2.29767 D178 1.64159 0.00000 0.00025 0.00000 0.00025 1.64184 D179 -0.52750 0.00000 0.00027 0.00000 0.00027 -0.52723 D180 -2.61060 0.00000 0.00027 0.00000 0.00028 -2.61032 D181 0.13005 0.00000 -0.00010 0.00003 -0.00007 0.12997 D182 -2.94422 0.00000 -0.00008 0.00003 -0.00005 -2.94427 D183 -1.47263 0.00000 0.00013 0.00001 0.00014 -1.47249 D184 0.66575 0.00000 0.00013 0.00002 0.00015 0.66590 D185 2.74088 0.00000 0.00012 0.00002 0.00014 2.74102 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001600 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-3.964907D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3412 -DE/DX = 0.0 ! ! R2 R(1,10) 1.3646 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5067 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5346 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0911 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4329 -DE/DX = 0.0 ! ! R7 R(2,11) 1.4114 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5338 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0984 -DE/DX = 0.0 ! ! R10 R(3,12) 1.42 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5096 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0981 -DE/DX = 0.0 ! ! R13 R(4,14) 1.4287 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0844 -DE/DX = 0.0 ! ! R15 R(11,27) 1.4262 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9738 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9701 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3319 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2185 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4418 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0905 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0931 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0916 -DE/DX = 0.0 ! ! R24 R(23,27) 1.5441 -DE/DX = 0.0 ! ! R25 R(23,28) 1.0933 -DE/DX = 0.0 ! ! R26 R(23,33) 1.427 -DE/DX = 0.0 ! ! R27 R(23,39) 1.5261 -DE/DX = 0.0 ! ! R28 R(24,25) 1.5356 -DE/DX = 0.0 ! ! R29 R(24,32) 1.0967 -DE/DX = 0.0 ! ! R30 R(24,33) 1.4238 -DE/DX = 0.0 ! ! R31 R(24,34) 1.4169 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5539 -DE/DX = 0.0 ! ! R33 R(25,29) 1.1014 -DE/DX = 0.0 ! ! R34 R(25,35) 1.4124 -DE/DX = 0.0 ! ! R35 R(26,27) 1.5473 -DE/DX = 0.0 ! ! R36 R(26,30) 1.0988 -DE/DX = 0.0 ! ! R37 R(26,37) 1.416 -DE/DX = 0.0 ! ! R38 R(27,31) 1.0966 -DE/DX = 0.0 ! ! R39 R(34,50) 1.4289 -DE/DX = 0.0 ! ! R40 R(35,36) 0.984 -DE/DX = 0.0 ! ! R41 R(37,38) 0.97 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3277 -DE/DX = 0.0 ! ! R43 R(39,41) 1.2221 -DE/DX = 0.0 ! ! R44 R(39,70) 3.7311 -DE/DX = 0.0 ! ! R45 R(40,42) 1.4496 -DE/DX = 0.0 ! ! R46 R(42,43) 1.0925 -DE/DX = 0.0 ! ! R47 R(42,44) 1.0914 -DE/DX = 0.0 ! ! R48 R(42,45) 1.0884 -DE/DX = 0.0 ! ! R49 R(46,50) 1.5365 -DE/DX = 0.0 ! ! R50 R(46,51) 1.099 -DE/DX = 0.0 ! ! R51 R(46,56) 1.4303 -DE/DX = 0.0 ! ! R52 R(46,63) 1.5329 -DE/DX = 0.0 ! ! R53 R(47,48) 1.5478 -DE/DX = 0.0 ! ! R54 R(47,55) 1.0942 -DE/DX = 0.0 ! ! R55 R(47,56) 1.4274 -DE/DX = 0.0 ! ! R56 R(47,57) 1.4078 -DE/DX = 0.0 ! ! R57 R(48,49) 1.5336 -DE/DX = 0.0 ! ! R58 R(48,52) 1.0984 -DE/DX = 0.0 ! ! R59 R(48,59) 1.4188 -DE/DX = 0.0 ! ! R60 R(49,50) 1.5725 -DE/DX = 0.0 ! ! R61 R(49,53) 1.0927 -DE/DX = 0.0 ! ! R62 R(49,61) 1.4302 -DE/DX = 0.0 ! ! R63 R(50,54) 1.0868 -DE/DX = 0.0 ! ! R64 R(57,58) 0.9698 -DE/DX = 0.0 ! ! R65 R(59,60) 0.973 -DE/DX = 0.0 ! ! R66 R(61,62) 0.974 -DE/DX = 0.0 ! ! R67 R(63,64) 1.3297 -DE/DX = 0.0 ! ! R68 R(63,65) 1.2203 -DE/DX = 0.0 ! ! R69 R(64,66) 1.4445 -DE/DX = 0.0 ! ! R70 R(66,67) 1.0901 -DE/DX = 0.0 ! ! R71 R(66,68) 1.0913 -DE/DX = 0.0 ! ! R72 R(66,69) 1.0905 -DE/DX = 0.0 ! ! A1 A(5,1,10) 124.5426 -DE/DX = 0.0 ! ! A2 A(5,1,16) 124.9694 -DE/DX = 0.0 ! ! A3 A(10,1,16) 109.2146 -DE/DX = 0.0 ! ! A4 A(3,2,9) 112.2864 -DE/DX = 0.0 ! ! A5 A(3,2,10) 110.6853 -DE/DX = 0.0 ! ! A6 A(3,2,11) 111.1484 -DE/DX = 0.0 ! ! A7 A(9,2,10) 109.4259 -DE/DX = 0.0 ! ! A8 A(9,2,11) 112.0041 -DE/DX = 0.0 ! ! A9 A(10,2,11) 100.7069 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.95 -DE/DX = 0.0 ! ! A11 A(2,3,6) 108.7965 -DE/DX = 0.0 ! ! A12 A(2,3,12) 110.9505 -DE/DX = 0.0 ! ! A13 A(4,3,6) 108.3024 -DE/DX = 0.0 ! ! A14 A(4,3,12) 107.8235 -DE/DX = 0.0 ! ! A15 A(6,3,12) 111.9386 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.576 -DE/DX = 0.0 ! ! A17 A(3,4,7) 108.0594 -DE/DX = 0.0 ! ! A18 A(3,4,14) 105.3651 -DE/DX = 0.0 ! ! A19 A(5,4,7) 109.3474 -DE/DX = 0.0 ! ! A20 A(5,4,14) 114.0311 -DE/DX = 0.0 ! ! A21 A(7,4,14) 111.2056 -DE/DX = 0.0 ! ! A22 A(1,5,4) 119.7394 -DE/DX = 0.0 ! ! A23 A(1,5,8) 119.856 -DE/DX = 0.0 ! ! A24 A(4,5,8) 119.9387 -DE/DX = 0.0 ! ! A25 A(1,10,2) 119.4525 -DE/DX = 0.0 ! ! A26 A(2,11,27) 122.52 -DE/DX = 0.0 ! ! A27 A(3,12,13) 108.8655 -DE/DX = 0.0 ! ! A28 A(4,14,15) 108.608 -DE/DX = 0.0 ! ! A29 A(1,16,17) 121.1876 -DE/DX = 0.0 ! ! A30 A(1,16,18) 118.7782 -DE/DX = 0.0 ! ! A31 A(17,16,18) 119.9344 -DE/DX = 0.0 ! ! A32 A(16,17,19) 123.3153 -DE/DX = 0.0 ! ! A33 A(17,19,20) 105.5644 -DE/DX = 0.0 ! ! A34 A(17,19,21) 109.6468 -DE/DX = 0.0 ! ! A35 A(17,19,22) 111.6041 -DE/DX = 0.0 ! ! A36 A(20,19,21) 109.4631 -DE/DX = 0.0 ! ! A37 A(20,19,22) 110.2465 -DE/DX = 0.0 ! ! A38 A(21,19,22) 110.2047 -DE/DX = 0.0 ! ! A39 A(27,23,28) 109.8748 -DE/DX = 0.0 ! ! A40 A(27,23,33) 108.5665 -DE/DX = 0.0 ! ! A41 A(27,23,39) 110.7202 -DE/DX = 0.0 ! ! A42 A(28,23,33) 111.0523 -DE/DX = 0.0 ! ! A43 A(28,23,39) 109.8604 -DE/DX = 0.0 ! ! A44 A(33,23,39) 106.7206 -DE/DX = 0.0 ! ! A45 A(25,24,32) 108.6613 -DE/DX = 0.0 ! ! A46 A(25,24,33) 112.1664 -DE/DX = 0.0 ! ! A47 A(25,24,34) 111.1277 -DE/DX = 0.0 ! ! A48 A(32,24,33) 108.9189 -DE/DX = 0.0 ! ! A49 A(32,24,34) 105.4597 -DE/DX = 0.0 ! ! A50 A(33,24,34) 110.2496 -DE/DX = 0.0 ! ! A51 A(24,25,26) 110.3877 -DE/DX = 0.0 ! ! A52 A(24,25,29) 107.2546 -DE/DX = 0.0 ! ! A53 A(24,25,35) 111.6798 -DE/DX = 0.0 ! ! A54 A(26,25,29) 108.1086 -DE/DX = 0.0 ! ! A55 A(26,25,35) 107.5468 -DE/DX = 0.0 ! ! A56 A(29,25,35) 111.8248 -DE/DX = 0.0 ! ! A57 A(25,26,27) 111.5815 -DE/DX = 0.0 ! ! A58 A(25,26,30) 105.8273 -DE/DX = 0.0 ! ! A59 A(25,26,37) 113.1078 -DE/DX = 0.0 ! ! A60 A(27,26,30) 107.4407 -DE/DX = 0.0 ! ! A61 A(27,26,37) 107.0067 -DE/DX = 0.0 ! ! A62 A(30,26,37) 111.7984 -DE/DX = 0.0 ! ! A63 A(11,27,23) 103.0927 -DE/DX = 0.0 ! ! A64 A(11,27,26) 113.1934 -DE/DX = 0.0 ! ! A65 A(11,27,31) 111.0944 -DE/DX = 0.0 ! ! A66 A(23,27,26) 107.348 -DE/DX = 0.0 ! ! A67 A(23,27,31) 111.5155 -DE/DX = 0.0 ! ! A68 A(26,27,31) 110.3486 -DE/DX = 0.0 ! ! A69 A(23,33,24) 116.6744 -DE/DX = 0.0 ! ! A70 A(24,34,50) 121.5852 -DE/DX = 0.0 ! ! A71 A(25,35,36) 108.4327 -DE/DX = 0.0 ! ! A72 A(26,37,38) 108.5243 -DE/DX = 0.0 ! ! A73 A(23,39,40) 110.7552 -DE/DX = 0.0 ! ! A74 A(23,39,41) 124.7618 -DE/DX = 0.0 ! ! A75 A(23,39,70) 80.4108 -DE/DX = 0.0 ! ! A76 A(40,39,41) 124.4231 -DE/DX = 0.0 ! ! A77 A(40,39,70) 168.684 -DE/DX = 0.0 ! ! A78 A(41,39,70) 44.3576 -DE/DX = 0.0 ! ! A79 A(39,40,42) 116.9436 -DE/DX = 0.0 ! ! A80 A(40,42,43) 110.114 -DE/DX = 0.0 ! ! A81 A(40,42,44) 109.8869 -DE/DX = 0.0 ! ! A82 A(40,42,45) 105.1388 -DE/DX = 0.0 ! ! A83 A(43,42,44) 109.7772 -DE/DX = 0.0 ! ! A84 A(43,42,45) 110.7758 -DE/DX = 0.0 ! ! A85 A(44,42,45) 111.0628 -DE/DX = 0.0 ! ! A86 A(50,46,51) 108.0899 -DE/DX = 0.0 ! ! A87 A(50,46,56) 108.1444 -DE/DX = 0.0 ! ! A88 A(50,46,63) 111.9949 -DE/DX = 0.0 ! ! A89 A(51,46,56) 109.8828 -DE/DX = 0.0 ! ! A90 A(51,46,63) 106.5547 -DE/DX = 0.0 ! ! A91 A(56,46,63) 112.0937 -DE/DX = 0.0 ! ! A92 A(48,47,55) 110.7797 -DE/DX = 0.0 ! ! A93 A(48,47,56) 112.5797 -DE/DX = 0.0 ! ! A94 A(48,47,57) 106.1909 -DE/DX = 0.0 ! ! A95 A(55,47,56) 104.2212 -DE/DX = 0.0 ! ! A96 A(55,47,57) 111.2886 -DE/DX = 0.0 ! ! A97 A(56,47,57) 111.9006 -DE/DX = 0.0 ! ! A98 A(47,48,49) 110.8009 -DE/DX = 0.0 ! ! A99 A(47,48,52) 108.1215 -DE/DX = 0.0 ! ! A100 A(47,48,59) 111.8098 -DE/DX = 0.0 ! ! A101 A(49,48,52) 108.662 -DE/DX = 0.0 ! ! A102 A(49,48,59) 106.4085 -DE/DX = 0.0 ! ! A103 A(52,48,59) 111.0103 -DE/DX = 0.0 ! ! A104 A(48,49,50) 111.7936 -DE/DX = 0.0 ! ! A105 A(48,49,53) 107.8001 -DE/DX = 0.0 ! ! A106 A(48,49,61) 109.7922 -DE/DX = 0.0 ! ! A107 A(50,49,53) 109.6599 -DE/DX = 0.0 ! ! A108 A(50,49,61) 111.2434 -DE/DX = 0.0 ! ! A109 A(53,49,61) 106.3463 -DE/DX = 0.0 ! ! A110 A(34,50,46) 107.1153 -DE/DX = 0.0 ! ! A111 A(34,50,49) 108.7094 -DE/DX = 0.0 ! ! A112 A(34,50,54) 110.6381 -DE/DX = 0.0 ! ! A113 A(46,50,49) 109.7058 -DE/DX = 0.0 ! ! A114 A(46,50,54) 109.9797 -DE/DX = 0.0 ! ! A115 A(49,50,54) 110.6171 -DE/DX = 0.0 ! ! A116 A(46,56,47) 112.4921 -DE/DX = 0.0 ! ! A117 A(47,57,58) 109.2357 -DE/DX = 0.0 ! ! A118 A(48,59,60) 106.7804 -DE/DX = 0.0 ! ! A119 A(49,61,62) 106.4889 -DE/DX = 0.0 ! ! A120 A(46,63,64) 121.3227 -DE/DX = 0.0 ! ! A121 A(46,63,65) 120.2225 -DE/DX = 0.0 ! ! A122 A(64,63,65) 118.3417 -DE/DX = 0.0 ! ! A123 A(63,64,66) 125.0796 -DE/DX = 0.0 ! ! A124 A(64,66,67) 110.0367 -DE/DX = 0.0 ! ! A125 A(64,66,68) 111.5362 -DE/DX = 0.0 ! ! A126 A(64,66,69) 104.5116 -DE/DX = 0.0 ! ! A127 A(67,66,68) 110.1223 -DE/DX = 0.0 ! ! A128 A(67,66,69) 110.444 -DE/DX = 0.0 ! ! A129 A(68,66,69) 110.0697 -DE/DX = 0.0 ! ! D1 D(10,1,5,4) -6.0523 -DE/DX = 0.0 ! ! D2 D(10,1,5,8) -178.2178 -DE/DX = 0.0 ! ! D3 D(16,1,5,4) 159.6509 -DE/DX = 0.0 ! ! D4 D(16,1,5,8) -12.5146 -DE/DX = 0.0 ! ! D5 D(5,1,10,2) 3.963 -DE/DX = 0.0 ! ! D6 D(16,1,10,2) -163.6626 -DE/DX = 0.0 ! ! D7 D(5,1,16,17) 50.9541 -DE/DX = 0.0 ! ! D8 D(5,1,16,18) -125.4089 -DE/DX = 0.0 ! ! D9 D(10,1,16,17) -141.4855 -DE/DX = 0.0 ! ! D10 D(10,1,16,18) 42.1515 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 65.1915 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) -52.6868 -DE/DX = 0.0 ! ! D13 D(9,2,3,12) -176.2539 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) -57.421 -DE/DX = 0.0 ! ! D15 D(10,2,3,6) -175.2993 -DE/DX = 0.0 ! ! D16 D(10,2,3,12) 61.1336 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) -168.4591 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) 73.6626 -DE/DX = 0.0 ! ! D19 D(11,2,3,12) -49.9045 -DE/DX = 0.0 ! ! D20 D(3,2,10,1) 28.5695 -DE/DX = 0.0 ! ! D21 D(9,2,10,1) -95.6937 -DE/DX = 0.0 ! ! D22 D(11,2,10,1) 146.2065 -DE/DX = 0.0 ! ! D23 D(3,2,11,27) -91.8082 -DE/DX = 0.0 ! ! D24 D(9,2,11,27) 34.6969 -DE/DX = 0.0 ! ! D25 D(10,2,11,27) 150.8952 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 54.0984 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 172.6008 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -68.4415 -DE/DX = 0.0 ! ! D29 D(6,3,4,5) 172.2882 -DE/DX = 0.0 ! ! D30 D(6,3,4,7) -69.2094 -DE/DX = 0.0 ! ! D31 D(6,3,4,14) 49.7482 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -66.3993 -DE/DX = 0.0 ! ! D33 D(12,3,4,7) 52.1031 -DE/DX = 0.0 ! ! D34 D(12,3,4,14) 171.0607 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) 74.8882 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) -165.8787 -DE/DX = 0.0 ! ! D37 D(6,3,12,13) -46.8585 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -24.2748 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 147.8842 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) -141.9603 -DE/DX = 0.0 ! ! D41 D(7,4,5,8) 30.1986 -DE/DX = 0.0 ! ! D42 D(14,4,5,1) 92.8485 -DE/DX = 0.0 ! ! D43 D(14,4,5,8) -94.9926 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) 176.9449 -DE/DX = 0.0 ! ! D45 D(5,4,14,15) 57.9818 -DE/DX = 0.0 ! ! D46 D(7,4,14,15) -66.2177 -DE/DX = 0.0 ! ! D47 D(2,11,27,23) 157.8933 -DE/DX = 0.0 ! ! D48 D(2,11,27,26) -86.4678 -DE/DX = 0.0 ! ! D49 D(2,11,27,31) 38.3354 -DE/DX = 0.0 ! ! D50 D(1,16,17,19) 16.9794 -DE/DX = 0.0 ! ! D51 D(18,16,17,19) -166.6992 -DE/DX = 0.0 ! ! D52 D(16,17,19,20) 143.7101 -DE/DX = 0.0 ! ! D53 D(16,17,19,21) -98.4694 -DE/DX = 0.0 ! ! D54 D(16,17,19,22) 23.9295 -DE/DX = 0.0 ! ! D55 D(28,23,27,11) 172.0434 -DE/DX = 0.0 ! ! D56 D(28,23,27,26) 52.29 -DE/DX = 0.0 ! ! D57 D(28,23,27,31) -68.69 -DE/DX = 0.0 ! ! D58 D(33,23,27,11) 50.418 -DE/DX = 0.0 ! ! D59 D(33,23,27,26) -69.3354 -DE/DX = 0.0 ! ! D60 D(33,23,27,31) 169.6846 -DE/DX = 0.0 ! ! D61 D(39,23,27,11) -66.4248 -DE/DX = 0.0 ! ! D62 D(39,23,27,26) 173.8218 -DE/DX = 0.0 ! ! D63 D(39,23,27,31) 52.8418 -DE/DX = 0.0 ! ! D64 D(27,23,33,24) 42.5308 -DE/DX = 0.0 ! ! D65 D(28,23,33,24) -78.3709 -DE/DX = 0.0 ! ! D66 D(39,23,33,24) 161.9114 -DE/DX = 0.0 ! ! D67 D(27,23,39,40) -98.6931 -DE/DX = 0.0 ! ! D68 D(27,23,39,41) 78.5914 -DE/DX = 0.0 ! ! D69 D(27,23,39,70) 79.4004 -DE/DX = 0.0 ! ! D70 D(28,23,39,40) 22.8471 -DE/DX = 0.0 ! ! D71 D(28,23,39,41) -159.8683 -DE/DX = 0.0 ! ! D72 D(28,23,39,70) -159.0593 -DE/DX = 0.0 ! ! D73 D(33,23,39,40) 143.3318 -DE/DX = 0.0 ! ! D74 D(33,23,39,41) -39.3836 -DE/DX = 0.0 ! ! D75 D(33,23,39,70) -38.5746 -DE/DX = 0.0 ! ! D76 D(32,24,25,26) 62.5826 -DE/DX = 0.0 ! ! D77 D(32,24,25,29) -54.9757 -DE/DX = 0.0 ! ! D78 D(32,24,25,35) -177.8226 -DE/DX = 0.0 ! ! D79 D(33,24,25,26) -57.89 -DE/DX = 0.0 ! ! D80 D(33,24,25,29) -175.4483 -DE/DX = 0.0 ! ! D81 D(33,24,25,35) 61.7048 -DE/DX = 0.0 ! ! D82 D(34,24,25,26) 178.1857 -DE/DX = 0.0 ! ! D83 D(34,24,25,29) 60.6274 -DE/DX = 0.0 ! ! D84 D(34,24,25,35) -62.2196 -DE/DX = 0.0 ! ! D85 D(25,24,33,23) 20.518 -DE/DX = 0.0 ! ! D86 D(32,24,33,23) -99.8052 -DE/DX = 0.0 ! ! D87 D(34,24,33,23) 144.9309 -DE/DX = 0.0 ! ! D88 D(25,24,34,50) 111.1244 -DE/DX = 0.0 ! ! D89 D(32,24,34,50) -131.3088 -DE/DX = 0.0 ! ! D90 D(33,24,34,50) -13.8836 -DE/DX = 0.0 ! ! D91 D(24,25,26,27) 28.2698 -DE/DX = 0.0 ! ! D92 D(24,25,26,30) 144.8307 -DE/DX = 0.0 ! ! D93 D(24,25,26,37) -92.4443 -DE/DX = 0.0 ! ! D94 D(29,25,26,27) 145.3005 -DE/DX = 0.0 ! ! D95 D(29,25,26,30) -98.1386 -DE/DX = 0.0 ! ! D96 D(29,25,26,37) 24.5864 -DE/DX = 0.0 ! ! D97 D(35,25,26,27) -93.7934 -DE/DX = 0.0 ! ! D98 D(35,25,26,30) 22.7675 -DE/DX = 0.0 ! ! D99 D(35,25,26,37) 145.4925 -DE/DX = 0.0 ! ! D100 D(24,25,35,36) 65.8742 -DE/DX = 0.0 ! ! D101 D(26,25,35,36) -172.8684 -DE/DX = 0.0 ! ! D102 D(29,25,35,36) -54.3276 -DE/DX = 0.0 ! ! D103 D(25,26,27,11) -82.6295 -DE/DX = 0.0 ! ! D104 D(25,26,27,23) 30.4517 -DE/DX = 0.0 ! ! D105 D(25,26,27,31) 152.1644 -DE/DX = 0.0 ! ! D106 D(30,26,27,11) 161.7949 -DE/DX = 0.0 ! ! D107 D(30,26,27,23) -85.1239 -DE/DX = 0.0 ! ! D108 D(30,26,27,31) 36.5888 -DE/DX = 0.0 ! ! D109 D(37,26,27,11) 41.588 -DE/DX = 0.0 ! ! D110 D(37,26,27,23) 154.6691 -DE/DX = 0.0 ! ! D111 D(37,26,27,31) -83.6181 -DE/DX = 0.0 ! ! D112 D(25,26,37,38) -72.0106 -DE/DX = 0.0 ! ! D113 D(27,26,37,38) 164.7109 -DE/DX = 0.0 ! ! D114 D(30,26,37,38) 47.3311 -DE/DX = 0.0 ! ! D115 D(24,34,50,46) 134.457 -DE/DX = 0.0 ! ! D116 D(24,34,50,49) -107.0674 -DE/DX = 0.0 ! ! D117 D(24,34,50,54) 14.5882 -DE/DX = 0.0 ! ! D118 D(23,39,40,42) 177.5053 -DE/DX = 0.0 ! ! D119 D(41,39,40,42) 0.2097 -DE/DX = 0.0 ! ! D120 D(70,39,40,42) 7.1286 -DE/DX = 0.0 ! ! D121 D(39,40,42,43) -63.3492 -DE/DX = 0.0 ! ! D122 D(39,40,42,44) 57.693 -DE/DX = 0.0 ! ! D123 D(39,40,42,45) 177.283 -DE/DX = 0.0 ! ! D124 D(51,46,50,34) -167.9593 -DE/DX = 0.0 ! ! D125 D(51,46,50,49) 74.2139 -DE/DX = 0.0 ! ! D126 D(51,46,50,54) -47.6698 -DE/DX = 0.0 ! ! D127 D(56,46,50,34) 73.1231 -DE/DX = 0.0 ! ! D128 D(56,46,50,49) -44.7037 -DE/DX = 0.0 ! ! D129 D(56,46,50,54) -166.5874 -DE/DX = 0.0 ! ! D130 D(63,46,50,34) -50.8803 -DE/DX = 0.0 ! ! D131 D(63,46,50,49) -168.7071 -DE/DX = 0.0 ! ! D132 D(63,46,50,54) 69.4092 -DE/DX = 0.0 ! ! D133 D(50,46,56,47) 74.4536 -DE/DX = 0.0 ! ! D134 D(51,46,56,47) -43.3205 -DE/DX = 0.0 ! ! D135 D(63,46,56,47) -161.6024 -DE/DX = 0.0 ! ! D136 D(50,46,63,64) 159.8766 -DE/DX = 0.0 ! ! D137 D(50,46,63,65) -24.0527 -DE/DX = 0.0 ! ! D138 D(51,46,63,64) -82.126 -DE/DX = 0.0 ! ! D139 D(51,46,63,65) 93.9447 -DE/DX = 0.0 ! ! D140 D(56,46,63,64) 38.1114 -DE/DX = 0.0 ! ! D141 D(56,46,63,65) -145.8179 -DE/DX = 0.0 ! ! D142 D(55,47,48,49) 86.3239 -DE/DX = 0.0 ! ! D143 D(55,47,48,52) -32.6546 -DE/DX = 0.0 ! ! D144 D(55,47,48,59) -155.1542 -DE/DX = 0.0 ! ! D145 D(56,47,48,49) -29.931 -DE/DX = 0.0 ! ! D146 D(56,47,48,52) -148.9096 -DE/DX = 0.0 ! ! D147 D(56,47,48,59) 88.5908 -DE/DX = 0.0 ! ! D148 D(57,47,48,49) -152.7093 -DE/DX = 0.0 ! ! D149 D(57,47,48,52) 88.3122 -DE/DX = 0.0 ! ! D150 D(57,47,48,59) -34.1874 -DE/DX = 0.0 ! ! D151 D(48,47,56,46) -33.5901 -DE/DX = 0.0 ! ! D152 D(55,47,56,46) -153.7067 -DE/DX = 0.0 ! ! D153 D(57,47,56,46) 85.9248 -DE/DX = 0.0 ! ! D154 D(48,47,57,58) -162.0117 -DE/DX = 0.0 ! ! D155 D(55,47,57,58) -41.3732 -DE/DX = 0.0 ! ! D156 D(56,47,57,58) 74.7824 -DE/DX = 0.0 ! ! D157 D(47,48,49,50) 54.1627 -DE/DX = 0.0 ! ! D158 D(47,48,49,53) 174.755 -DE/DX = 0.0 ! ! D159 D(47,48,49,61) -69.797 -DE/DX = 0.0 ! ! D160 D(52,48,49,50) 172.8146 -DE/DX = 0.0 ! ! D161 D(52,48,49,53) -66.5931 -DE/DX = 0.0 ! ! D162 D(52,48,49,61) 48.8549 -DE/DX = 0.0 ! ! D163 D(59,48,49,50) -67.5845 -DE/DX = 0.0 ! ! D164 D(59,48,49,53) 53.0078 -DE/DX = 0.0 ! ! D165 D(59,48,49,61) 168.4559 -DE/DX = 0.0 ! ! D166 D(47,48,59,60) 46.9066 -DE/DX = 0.0 ! ! D167 D(49,48,59,60) 168.0098 -DE/DX = 0.0 ! ! D168 D(52,48,59,60) -73.9282 -DE/DX = 0.0 ! ! D169 D(48,49,50,34) -133.1112 -DE/DX = 0.0 ! ! D170 D(48,49,50,46) -16.2815 -DE/DX = 0.0 ! ! D171 D(48,49,50,54) 105.2204 -DE/DX = 0.0 ! ! D172 D(53,49,50,34) 107.3867 -DE/DX = 0.0 ! ! D173 D(53,49,50,46) -135.7836 -DE/DX = 0.0 ! ! D174 D(53,49,50,54) -14.2817 -DE/DX = 0.0 ! ! D175 D(61,49,50,34) -9.9706 -DE/DX = 0.0 ! ! D176 D(61,49,50,46) 106.8592 -DE/DX = 0.0 ! ! D177 D(61,49,50,54) -131.639 -DE/DX = 0.0 ! ! D178 D(48,49,61,62) 94.0564 -DE/DX = 0.0 ! ! D179 D(50,49,61,62) -30.2234 -DE/DX = 0.0 ! ! D180 D(53,49,61,62) -149.5763 -DE/DX = 0.0 ! ! D181 D(46,63,64,66) 7.4511 -DE/DX = 0.0 ! ! D182 D(65,63,64,66) -168.6914 -DE/DX = 0.0 ! ! D183 D(63,64,66,67) -84.3756 -DE/DX = 0.0 ! ! D184 D(63,64,66,68) 38.1446 -DE/DX = 0.0 ! ! D185 D(63,64,66,69) 157.0407 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 45 0.530 Angstoms. Leave Link 103 at Thu Oct 23 03:13:49 2014, MaxMem= 1048576000 cpu: 2.0 (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 -4.009356 0.298096 1.684502 2 6 0 -3.097731 -0.918686 -0.193434 3 6 0 -4.071695 -0.072268 -1.024127 4 6 0 -5.427363 -0.026441 -0.308134 5 6 0 -5.208638 0.456630 1.105300 6 1 0 -4.213813 -0.553196 -2.001340 7 1 0 -6.069882 0.686985 -0.841095 8 1 0 -5.975055 1.041059 1.602166 9 1 0 -3.403811 -1.964367 -0.135618 10 8 0 -2.966940 -0.386521 1.130503 11 8 0 -1.774186 -0.780331 -0.663583 12 8 0 -3.602689 1.261898 -1.152615 13 1 0 -2.868108 1.277264 -1.791753 14 8 0 -5.946585 -1.354592 -0.395272 15 1 0 -6.786925 -1.390745 0.087967 16 6 0 -3.512331 1.083859 2.870155 17 8 0 -4.246036 1.202878 3.975308 18 8 0 -2.448353 1.670907 2.780539 19 6 0 -5.361848 0.342623 4.281536 20 1 0 -5.333309 0.199909 5.362237 21 1 0 -6.295440 0.838888 4.004233 22 1 0 -5.279962 -0.618883 3.771227 23 6 0 -0.056575 -0.820891 -2.233331 24 6 0 1.014910 -1.204143 -0.090239 25 6 0 0.852121 -2.673371 -0.505955 26 6 0 -0.589450 -2.932576 -1.024971 27 6 0 -1.211534 -1.655707 -1.638828 28 1 0 0.545332 -1.442247 -2.901937 29 1 0 1.006937 -3.287018 0.395450 30 1 0 -0.488989 -3.670970 -1.832527 31 1 0 -1.950866 -1.921602 -2.403892 32 1 0 0.327402 -0.995670 0.738445 33 8 0 0.732784 -0.308585 -1.160564 34 8 0 2.312144 -0.959781 0.424653 35 8 0 1.746917 -3.025083 -1.540674 36 1 0 2.664483 -2.975898 -1.188625 37 8 0 -1.473079 -3.378024 -0.012097 38 1 0 -1.241105 -4.290941 0.219632 39 6 0 -0.598632 0.385561 -2.994680 40 8 0 -0.635940 0.140807 -4.299049 41 8 0 -0.995159 1.417513 -2.473801 42 6 0 -1.183288 1.181219 -5.147186 43 1 0 -2.235112 1.349260 -4.904380 44 1 0 -0.620341 2.106216 -5.010357 45 1 0 -1.076863 0.805152 -6.163031 46 6 0 3.887798 0.804623 0.739906 47 6 0 5.987912 -0.294944 0.899562 48 6 0 5.778149 -0.551567 -0.612351 49 6 0 4.368794 -1.092607 -0.882541 50 6 0 3.258427 -0.155124 -0.281727 51 1 0 4.450842 1.569783 0.187452 52 1 0 6.511089 -1.302773 -0.936279 53 1 0 4.241219 -1.166457 -1.965289 54 1 0 2.767856 0.410548 -1.069419 55 1 0 6.323846 -1.205424 1.404893 56 8 0 4.776307 0.051487 1.569943 57 8 0 6.951249 0.727316 0.994278 58 1 0 7.325301 0.731929 1.888997 59 8 0 5.902165 0.640610 -1.371558 60 1 0 6.708235 1.088584 -1.061382 61 8 0 4.254977 -2.423770 -0.372103 62 1 0 3.883338 -2.345109 0.524744 63 6 0 2.826443 1.548961 1.557943 64 8 0 3.121681 2.107750 2.727857 65 8 0 1.701595 1.702150 1.110181 66 6 0 4.450840 2.220682 3.282045 67 1 0 4.717026 1.301632 3.804456 68 1 0 5.189581 2.440879 2.509563 69 1 0 4.384370 3.052352 3.984198 70 19 0 -0.875998 1.676826 0.494821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1326193 0.0566499 0.0482237 Leave Link 202 at Thu Oct 23 03:13:49 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 -- -129.83272 -19.31673 -19.29408 -19.29329 -19.29090 Alpha occ. eigenvalues -- -19.27927 -19.27878 -19.26548 -19.26516 -19.26348 Alpha occ. eigenvalues -- -19.26265 -19.25872 -19.25794 -19.25230 -19.24637 Alpha occ. eigenvalues -- -19.23946 -19.23861 -19.23859 -19.23418 -13.26849 Alpha occ. eigenvalues -- -10.61040 -10.60999 -10.60987 -10.44111 -10.42677 Alpha occ. eigenvalues -- -10.42493 -10.39787 -10.39324 -10.38746 -10.37005 Alpha occ. eigenvalues -- -10.36879 -10.36495 -10.35116 -10.35006 -10.34571 Alpha occ. eigenvalues -- -10.34439 -10.34430 -10.34412 -10.33844 -10.33806 Alpha occ. eigenvalues -- -10.33762 -10.33215 -10.33157 -10.29385 -1.43628 Alpha occ. eigenvalues -- -1.22871 -1.21047 -1.20254 -1.19854 -1.18658 Alpha occ. eigenvalues -- -1.17562 -1.15164 -1.14016 -1.13545 -1.13044 Alpha occ. eigenvalues -- -1.12708 -1.11990 -1.11713 -1.11677 -1.11509 Alpha occ. eigenvalues -- -1.10953 -1.10846 -1.10525 -0.92028 -0.89901 Alpha occ. eigenvalues -- -0.89521 -0.87374 -0.86453 -0.85951 -0.83494 Alpha occ. eigenvalues -- -0.82748 -0.82364 -0.80519 -0.80234 -0.80042 Alpha occ. eigenvalues -- -0.78290 -0.77926 -0.76688 -0.76418 -0.75252 Alpha occ. eigenvalues -- -0.72713 -0.69749 -0.68759 -0.68510 -0.67025 Alpha occ. eigenvalues -- -0.66635 -0.66480 -0.65818 -0.64986 -0.64591 Alpha occ. eigenvalues -- -0.64046 -0.63669 -0.62987 -0.62360 -0.61744 Alpha occ. eigenvalues -- -0.61393 -0.61037 -0.60427 -0.59761 -0.59713 Alpha occ. eigenvalues -- -0.59134 -0.58862 -0.58479 -0.57793 -0.57556 Alpha occ. eigenvalues -- -0.57085 -0.56820 -0.56676 -0.56307 -0.56234 Alpha occ. eigenvalues -- -0.54773 -0.54227 -0.53843 -0.53425 -0.53120 Alpha occ. eigenvalues -- -0.52360 -0.52229 -0.51889 -0.51718 -0.51526 Alpha occ. eigenvalues -- -0.51320 -0.50424 -0.50224 -0.50149 -0.49894 Alpha occ. eigenvalues -- -0.48215 -0.48141 -0.47195 -0.46732 -0.46317 Alpha occ. eigenvalues -- -0.46286 -0.46139 -0.45713 -0.44895 -0.44806 Alpha occ. eigenvalues -- -0.44028 -0.44019 -0.43496 -0.43380 -0.42637 Alpha occ. eigenvalues -- -0.42220 -0.41686 -0.41066 -0.40802 -0.39931 Alpha occ. eigenvalues -- -0.39681 -0.39614 -0.39229 -0.39073 -0.38607 Alpha occ. eigenvalues -- -0.38224 -0.37928 -0.37851 -0.37208 -0.36916 Alpha occ. eigenvalues -- -0.36463 -0.35677 -0.34123 -0.33703 Alpha virt. eigenvalues -- -0.13253 -0.12336 -0.10190 -0.08548 -0.06987 Alpha virt. eigenvalues -- -0.06744 -0.06292 -0.05768 -0.04196 -0.03427 Alpha virt. eigenvalues -- -0.02107 -0.01676 -0.00894 -0.00530 -0.00220 Alpha virt. eigenvalues -- 0.00791 0.00966 0.01539 0.01790 0.02023 Alpha virt. eigenvalues -- 0.02119 0.02447 0.02725 0.03051 0.03355 Alpha virt. eigenvalues -- 0.03580 0.04180 0.04243 0.04781 0.05343 Alpha virt. eigenvalues -- 0.05512 0.05732 0.05849 0.06263 0.06597 Alpha virt. eigenvalues -- 0.06766 0.07024 0.07191 0.07398 0.07544 Alpha virt. eigenvalues -- 0.07861 0.08170 0.08226 0.08424 0.09249 Alpha virt. eigenvalues -- 0.09443 0.09925 0.10185 0.10463 0.10553 Alpha virt. eigenvalues -- 0.11203 0.11417 0.11650 0.11915 0.12315 Alpha virt. eigenvalues -- 0.12642 0.13101 0.13492 0.13828 0.14260 Alpha virt. eigenvalues -- 0.14588 0.15300 0.15513 0.16226 0.16767 Alpha virt. eigenvalues -- 0.17536 0.17912 0.18025 0.19165 0.20803 Alpha virt. eigenvalues -- 0.21323 0.21765 0.22431 0.23346 0.23767 Alpha virt. eigenvalues -- 0.24113 0.24306 0.24937 0.25928 0.27065 Alpha virt. eigenvalues -- 0.27717 0.28543 0.29483 0.30127 0.31790 Alpha virt. eigenvalues -- 0.31948 0.32854 0.33933 0.38789 0.39956 Alpha virt. eigenvalues -- 0.40097 0.40746 0.40822 0.41455 0.42134 Alpha virt. eigenvalues -- 0.42307 0.42995 0.43719 0.43940 0.44150 Alpha virt. eigenvalues -- 0.44339 0.45063 0.45397 0.45905 0.46139 Alpha virt. eigenvalues -- 0.47000 0.47389 0.47822 0.48124 0.48868 Alpha virt. eigenvalues -- 0.49399 0.49427 0.49883 0.50146 0.50749 Alpha virt. eigenvalues -- 0.51171 0.51678 0.51827 0.52276 0.53155 Alpha virt. eigenvalues -- 0.53301 0.53554 0.53981 0.54533 0.54836 Alpha virt. eigenvalues -- 0.55618 0.56197 0.56969 0.57720 0.59108 Alpha virt. eigenvalues -- 0.59332 0.59873 0.60773 0.60968 0.61404 Alpha virt. eigenvalues -- 0.61832 0.62176 0.63703 0.64110 0.65142 Alpha virt. eigenvalues -- 0.65933 0.66119 0.66771 0.67235 0.67625 Alpha virt. eigenvalues -- 0.68301 0.68799 0.69100 0.71156 0.71737 Alpha virt. eigenvalues -- 0.72262 0.72442 0.72624 0.73074 0.73389 Alpha virt. eigenvalues -- 0.74247 0.74611 0.74835 0.75716 0.75912 Alpha virt. eigenvalues -- 0.76268 0.76815 0.77230 0.77421 0.77576 Alpha virt. eigenvalues -- 0.78111 0.78285 0.79387 0.79804 0.80254 Alpha virt. eigenvalues -- 0.80365 0.80588 0.81058 0.81489 0.81703 Alpha virt. eigenvalues -- 0.81778 0.82535 0.82691 0.83042 0.83889 Alpha virt. eigenvalues -- 0.84424 0.85146 0.85615 0.86381 0.86707 Alpha virt. eigenvalues -- 0.87269 0.87358 0.87843 0.88635 0.89091 Alpha virt. eigenvalues -- 0.89820 0.90012 0.90633 0.90816 0.91683 Alpha virt. eigenvalues -- 0.91851 0.92510 0.93287 0.93542 0.93931 Alpha virt. eigenvalues -- 0.94979 0.95822 0.96166 0.96388 0.97152 Alpha virt. eigenvalues -- 0.97812 0.99013 0.99822 1.00204 1.00283 Alpha virt. eigenvalues -- 1.01040 1.01535 1.02260 1.02598 1.03189 Alpha virt. eigenvalues -- 1.03880 1.04633 1.05041 1.05684 1.06323 Alpha virt. eigenvalues -- 1.06906 1.07660 1.08116 1.09130 1.09567 Alpha virt. eigenvalues -- 1.10780 1.10906 1.11613 1.12420 1.14373 Alpha virt. eigenvalues -- 1.14985 1.15882 1.16256 1.16665 1.17529 Alpha virt. eigenvalues -- 1.18880 1.19252 1.19741 1.22316 1.22747 Alpha virt. eigenvalues -- 1.23349 1.24427 1.25266 1.25792 1.27309 Alpha virt. eigenvalues -- 1.27610 1.28875 1.29177 1.29457 1.30331 Alpha virt. eigenvalues -- 1.31494 1.32046 1.32727 1.33348 1.34481 Alpha virt. eigenvalues -- 1.34872 1.35493 1.36023 1.37692 1.37923 Alpha virt. eigenvalues -- 1.38529 1.39965 1.40263 1.41647 1.42042 Alpha virt. eigenvalues -- 1.42301 1.43244 1.45062 1.45926 1.46543 Alpha virt. eigenvalues -- 1.47221 1.47971 1.48376 1.49034 1.50014 Alpha virt. eigenvalues -- 1.50415 1.51197 1.51922 1.52156 1.53679 Alpha virt. eigenvalues -- 1.53981 1.54655 1.55781 1.55928 1.56962 Alpha virt. eigenvalues -- 1.57612 1.58012 1.58433 1.59673 1.60415 Alpha virt. eigenvalues -- 1.61006 1.61095 1.62212 1.63049 1.63478 Alpha virt. eigenvalues -- 1.63585 1.64130 1.64409 1.65153 1.65874 Alpha virt. eigenvalues -- 1.66261 1.67220 1.67277 1.67809 1.68358 Alpha virt. eigenvalues -- 1.69038 1.69521 1.70537 1.71181 1.71465 Alpha virt. eigenvalues -- 1.71763 1.72541 1.72830 1.73294 1.73764 Alpha virt. eigenvalues -- 1.74102 1.74627 1.75152 1.76389 1.77015 Alpha virt. eigenvalues -- 1.77095 1.77478 1.79662 1.80542 1.81031 Alpha virt. eigenvalues -- 1.81855 1.81990 1.82524 1.82836 1.83260 Alpha virt. eigenvalues -- 1.84265 1.84526 1.85650 1.86001 1.86928 Alpha virt. eigenvalues -- 1.87470 1.88640 1.89380 1.89635 1.90091 Alpha virt. eigenvalues -- 1.90236 1.91077 1.92098 1.92383 1.93485 Alpha virt. eigenvalues -- 1.93847 1.94167 1.95117 1.95489 1.96204 Alpha virt. eigenvalues -- 1.96638 1.97189 1.97934 1.98674 1.99385 Alpha virt. eigenvalues -- 2.00133 2.00629 2.01051 2.01890 2.02362 Alpha virt. eigenvalues -- 2.02539 2.03102 2.03597 2.04287 2.04860 Alpha virt. eigenvalues -- 2.05590 2.06974 2.07576 2.07895 2.08671 Alpha virt. eigenvalues -- 2.09447 2.10889 2.11652 2.12430 2.13277 Alpha virt. eigenvalues -- 2.14349 2.14772 2.15125 2.15577 2.16998 Alpha virt. eigenvalues -- 2.17357 2.18219 2.18813 2.19022 2.19533 Alpha virt. eigenvalues -- 2.19990 2.21098 2.21190 2.24119 2.24534 Alpha virt. eigenvalues -- 2.24871 2.25697 2.27035 2.27933 2.28350 Alpha virt. eigenvalues -- 2.29431 2.32231 2.33937 2.34655 2.35086 Alpha virt. eigenvalues -- 2.35320 2.37549 2.37850 2.38621 2.39668 Alpha virt. eigenvalues -- 2.39952 2.40399 2.41802 2.42627 2.42943 Alpha virt. eigenvalues -- 2.43236 2.44846 2.45959 2.46623 2.47496 Alpha virt. eigenvalues -- 2.48678 2.48866 2.49849 2.50600 2.50817 Alpha virt. eigenvalues -- 2.52238 2.52827 2.53962 2.54745 2.54784 Alpha virt. eigenvalues -- 2.55702 2.56270 2.56554 2.57413 2.57469 Alpha virt. eigenvalues -- 2.57895 2.60106 2.60697 2.61638 2.62634 Alpha virt. eigenvalues -- 2.64824 2.66321 2.68969 2.69780 2.70975 Alpha virt. eigenvalues -- 2.72370 2.73393 2.73967 2.75015 2.77195 Alpha virt. eigenvalues -- 2.79428 2.81409 2.81919 2.82247 2.82532 Alpha virt. eigenvalues -- 2.84361 2.85050 2.86028 2.87601 2.88920 Alpha virt. eigenvalues -- 2.90735 2.91143 2.92030 2.93281 2.94405 Alpha virt. eigenvalues -- 2.97254 2.98194 2.99741 3.00954 3.02027 Alpha virt. eigenvalues -- 3.03177 3.07388 3.09461 3.10759 3.15181 Alpha virt. eigenvalues -- 3.66032 3.67091 3.75740 3.78451 3.84697 Alpha virt. eigenvalues -- 3.86041 3.88203 3.88786 3.90430 3.92484 Alpha virt. eigenvalues -- 3.95611 3.98481 4.03915 4.04607 4.10697 Alpha virt. eigenvalues -- 4.11902 4.16226 4.19419 4.19580 4.20237 Alpha virt. eigenvalues -- 4.21096 4.22068 4.25845 4.28815 4.30669 Alpha virt. eigenvalues -- 4.34877 4.37062 4.38127 4.42346 4.45384 Alpha virt. eigenvalues -- 4.47007 4.50144 4.52317 4.59127 4.60873 Alpha virt. eigenvalues -- 4.63412 4.65108 4.78852 4.84530 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.290939 2 C 0.406441 3 C 0.019756 4 C 0.094770 5 C -0.200858 6 H 0.156439 7 H 0.169267 8 H 0.170071 9 H 0.201837 10 O -0.533754 11 O -0.541989 12 O -0.641935 13 H 0.440568 14 O -0.622146 15 H 0.407103 16 C 0.609138 17 O -0.418278 18 O -0.470655 19 C -0.239116 20 H 0.203618 21 H 0.180545 22 H 0.179051 23 C 0.069441 24 C 0.398617 25 C 0.037325 26 C 0.138405 27 C 0.044801 28 H 0.215456 29 H 0.145017 30 H 0.173380 31 H 0.175155 32 H 0.160041 33 O -0.534644 34 O -0.547387 35 O -0.666408 36 H 0.446821 37 O -0.625227 38 H 0.417733 39 C 0.641276 40 O -0.428967 41 O -0.507370 42 C -0.243823 43 H 0.186285 44 H 0.201799 45 H 0.201482 46 C -0.018092 47 C 0.313397 48 C 0.069842 49 C 0.094357 50 C 0.108632 51 H 0.209464 52 H 0.164444 53 H 0.177420 54 H 0.202421 55 H 0.161948 56 O -0.508981 57 O -0.626137 58 H 0.419069 59 O -0.636127 60 H 0.428471 61 O -0.643590 62 H 0.423670 63 C 0.670250 64 O -0.428262 65 O -0.503185 66 C -0.223948 67 H 0.186712 68 H 0.171831 69 H 0.193451 70 K 0.632925 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.290939 2 C 0.608278 3 C 0.176195 4 C 0.264036 5 C -0.030788 10 O -0.533754 11 O -0.541989 12 O -0.201367 14 O -0.215043 16 C 0.609138 17 O -0.418278 18 O -0.470655 19 C 0.324098 23 C 0.284897 24 C 0.558659 25 C 0.182342 26 C 0.311784 27 C 0.219957 33 O -0.534644 34 O -0.547387 35 O -0.219587 37 O -0.207494 39 C 0.641276 40 O -0.428967 41 O -0.507370 42 C 0.345742 46 C 0.191372 47 C 0.475345 48 C 0.234286 49 C 0.271777 50 C 0.311053 56 O -0.508981 57 O -0.207068 59 O -0.207656 61 O -0.219919 63 C 0.670250 64 O -0.428262 65 O -0.503185 66 C 0.328046 70 K 0.632925 Electronic spatial extent (au): = 22734.4172 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1748 Y= -0.8344 Z= 0.6241 Tot= 1.5703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.9823 YY= -214.1406 ZZ= -186.7271 XY= 12.0011 XZ= 11.8485 YZ= -6.4942 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 64.3010 YY= -45.8573 ZZ= -18.4438 XY= 12.0011 XZ= 11.8485 YZ= -6.4942 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.0237 YYY= 1.1554 ZZZ= -91.2972 XYY= -3.9014 XXY= 59.4735 XXZ= 288.0000 XZZ= -82.0537 YZZ= 45.5385 YYZ= 5.0738 XYZ= 35.7482 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12572.1346 YYYY= -2933.1268 ZZZZ= -4836.0044 XXXY= 326.7880 XXXZ= 231.9061 YYYX= 212.9071 YYYZ= -701.8307 ZZZX= 281.7590 ZZZY= -859.2125 XXYY= -3571.5559 XXZZ= -3093.0629 YYZZ= -1529.6821 XXYZ= -99.4719 YYXZ= 199.9779 ZZXY= 139.3929 N-N= 5.885751000728D+03 E-N=-1.825383050716D+04 KE= 2.752190594658D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 03:13:49 2014, MaxMem= 1048576000 cpu: 2.9 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l9999.exe) 1\1\GINC-SWIIP25\FOpt\RB3LYP\6-31G(d)\C21H30K1O18(1+)\DMENDIVE\23-Oct- 2014\0\\#P B3LYP/6-31G* # Opt Freq NoSymm\\input0081.dat, no previous checkpoint file, 21/10/2014\\1,1\C,-4.0093559053,0.2980962032,1.684501 6989\C,-3.0977306706,-0.9186860162,-0.1934342047\C,-4.0716952828,-0.07 22675926,-1.0241272912\C,-5.427362842,-0.0264412976,-0.3081342376\C,-5 .2086382036,0.4566295168,1.1053004898\H,-4.2138132526,-0.5531960254,-2 .0013396757\H,-6.0698815698,0.6869845293,-0.8410952274\H,-5.9750546955 ,1.0410594161,1.6021662809\H,-3.4038111522,-1.9643671917,-0.1356184342 \O,-2.9669400347,-0.3865210836,1.1305030957\O,-1.774186336,-0.78033144 68,-0.6635826695\O,-3.6026892307,1.2618976857,-1.152614782\H,-2.868107 9375,1.2772637201,-1.7917525832\O,-5.9465849099,-1.3545916879,-0.39527 19435\H,-6.7869247969,-1.3907447256,0.0879667849\C,-3.5123310998,1.083 8594151,2.8701547077\O,-4.2460358006,1.2028782898,3.9753075034\O,-2.44 83532216,1.670906534,2.7805390287\C,-5.3618479536,0.3426231074,4.28153 62373\H,-5.3333085003,0.1999085947,5.3622371397\H,-6.2954402867,0.8388 882361,4.0042326714\H,-5.2799624252,-0.6188833903,3.7712265859\C,-0.05 65747107,-0.8208905269,-2.233330795\C,1.0149097519,-1.2041428665,-0.09 02393405\C,0.8521213635,-2.673371097,-0.5059548538\C,-0.5894501459,-2. 9325762589,-1.0249707701\C,-1.2115336548,-1.6557065438,-1.6388282445\H ,0.5453315331,-1.4422465055,-2.9019372095\H,1.0069369573,-3.2870178916 ,0.3954496671\H,-0.4889892819,-3.6709696889,-1.8325274094\H,-1.9508661 485,-1.9216015932,-2.4038922896\H,0.3274020808,-0.9956700449,0.7384447 489\O,0.732783939,-0.308585255,-1.1605638606\O,2.3121437901,-0.9597806 859,0.4246531438\O,1.7469174503,-3.02508323,-1.5406740468\H,2.66448258 16,-2.9758980694,-1.1886250459\O,-1.4730787455,-3.3780240974,-0.012096 7168\H,-1.2411051704,-4.2909414154,0.2196324712\C,-0.598631685,0.38556 0988,-2.9946795103\O,-0.6359399271,0.1408071719,-4.2990491941\O,-0.995 1592544,1.4175127048,-2.4738010679\C,-1.1832882499,1.1812192645,-5.147 1861903\H,-2.2351116965,1.3492597562,-4.9043796961\H,-0.6203410905,2.1 062157937,-5.0103572407\H,-1.0768630325,0.8051524374,-6.1630312455\C,3 .8877977632,0.8046230022,0.7399058359\C,5.9879117522,-0.2949440139,0.8 995624533\C,5.7781490749,-0.5515666859,-0.6123506095\C,4.3687943843,-1 .0926072416,-0.8825412459\C,3.2584271243,-0.1551244016,-0.2817273961\H ,4.4508421043,1.569783308,0.1874524498\H,6.5110890804,-1.3027732266,-0 .9362794499\H,4.2412194996,-1.1664571104,-1.9652891526\H,2.7678560601, 0.4105481403,-1.0694192776\H,6.3238460066,-1.2054241533,1.4048927214\O ,4.7763067011,0.0514874346,1.569942633\O,6.9512489989,0.7273157957,0.9 942784124\H,7.3253006851,0.731929109,1.8889969604\O,5.9021651626,0.640 610397,-1.3715584768\H,6.7082345268,1.0885839173,-1.061381758\O,4.2549 765899,-2.423769772,-0.3721032818\H,3.8833382988,-2.3451089884,0.52474 42598\C,2.8264425757,1.5489613584,1.5579434015\O,3.1216806904,2.107750 156,2.7278567381\O,1.7015952855,1.7021504171,1.1101809204\C,4.45083952 21,2.2206824223,3.2820446298\H,4.7170264982,1.3016316821,3.8044564489\ H,5.1895807378,2.4408785359,2.5095626971\H,4.3843698109,3.0523516173,3 .9841979501\K,-0.8759984799,1.6768261636,0.4948206578\\Version=ES64L-G 09RevD.01\HF=-2772.0054485\RMSD=5.489e-09\RMSF=8.139e-06\Dipole=-0.689 8719,-0.2312712,0.1699667\Quadrupole=47.806254,-34.0937529,-13.7125011 ,8.9225353,8.8090714,-4.8282567\PG=C01 [X(C21H30K1O18)]\\@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Leave Link 9999 at Thu Oct 23 03:13:49 2014, MaxMem= 1048576000 cpu: 0.2 Job cpu time: 1 days 17 hours 45 minutes 46.4 seconds. File lengths (MBytes): RWF= 266 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 23 03:13:49 2014. (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe) Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Thu Oct 23 03:13:49 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) Structure from the checkpoint file: "/work/etsmei/dmendive/B3LYP_631g2_Opt_S0_NoSymm_input0081-185347/Gau-62841.chk" ------------------------------------------------------ input0081.dat, no previous checkpoint file, 21/10/2014 ------------------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.0093559053,0.2980962032,1.6845016989 C,0,-3.0977306706,-0.9186860162,-0.1934342047 C,0,-4.0716952828,-0.0722675926,-1.0241272912 C,0,-5.427362842,-0.0264412976,-0.3081342376 C,0,-5.2086382036,0.4566295168,1.1053004898 H,0,-4.2138132526,-0.5531960254,-2.0013396757 H,0,-6.0698815698,0.6869845293,-0.8410952274 H,0,-5.9750546955,1.0410594161,1.6021662809 H,0,-3.4038111522,-1.9643671917,-0.1356184342 O,0,-2.9669400347,-0.3865210836,1.1305030957 O,0,-1.774186336,-0.7803314468,-0.6635826695 O,0,-3.6026892307,1.2618976857,-1.152614782 H,0,-2.8681079375,1.2772637201,-1.7917525832 O,0,-5.9465849099,-1.3545916879,-0.3952719435 H,0,-6.7869247969,-1.3907447256,0.0879667849 C,0,-3.5123310998,1.0838594151,2.8701547077 O,0,-4.2460358006,1.2028782898,3.9753075034 O,0,-2.4483532216,1.670906534,2.7805390287 C,0,-5.3618479536,0.3426231074,4.2815362373 H,0,-5.3333085003,0.1999085947,5.3622371397 H,0,-6.2954402867,0.8388882361,4.0042326714 H,0,-5.2799624252,-0.6188833903,3.7712265859 C,0,-0.0565747107,-0.8208905269,-2.233330795 C,0,1.0149097519,-1.2041428665,-0.0902393405 C,0,0.8521213635,-2.673371097,-0.5059548538 C,0,-0.5894501459,-2.9325762589,-1.0249707701 C,0,-1.2115336548,-1.6557065438,-1.6388282445 H,0,0.5453315331,-1.4422465055,-2.9019372095 H,0,1.0069369573,-3.2870178916,0.3954496671 H,0,-0.4889892819,-3.6709696889,-1.8325274094 H,0,-1.9508661485,-1.9216015932,-2.4038922896 H,0,0.3274020808,-0.9956700449,0.7384447489 O,0,0.732783939,-0.308585255,-1.1605638606 O,0,2.3121437901,-0.9597806859,0.4246531438 O,0,1.7469174503,-3.02508323,-1.5406740468 H,0,2.6644825816,-2.9758980694,-1.1886250459 O,0,-1.4730787455,-3.3780240974,-0.0120967168 H,0,-1.2411051704,-4.2909414154,0.2196324712 C,0,-0.598631685,0.385560988,-2.9946795103 O,0,-0.6359399271,0.1408071719,-4.2990491941 O,0,-0.9951592544,1.4175127048,-2.4738010679 C,0,-1.1832882499,1.1812192645,-5.1471861903 H,0,-2.2351116965,1.3492597562,-4.9043796961 H,0,-0.6203410905,2.1062157937,-5.0103572407 H,0,-1.0768630325,0.8051524374,-6.1630312455 C,0,3.8877977632,0.8046230022,0.7399058359 C,0,5.9879117522,-0.2949440139,0.8995624533 C,0,5.7781490749,-0.5515666859,-0.6123506095 C,0,4.3687943843,-1.0926072416,-0.8825412459 C,0,3.2584271243,-0.1551244016,-0.2817273961 H,0,4.4508421043,1.569783308,0.1874524498 H,0,6.5110890804,-1.3027732266,-0.9362794499 H,0,4.2412194996,-1.1664571104,-1.9652891526 H,0,2.7678560601,0.4105481403,-1.0694192776 H,0,6.3238460066,-1.2054241533,1.4048927214 O,0,4.7763067011,0.0514874346,1.569942633 O,0,6.9512489989,0.7273157957,0.9942784124 H,0,7.3253006851,0.731929109,1.8889969604 O,0,5.9021651626,0.640610397,-1.3715584768 H,0,6.7082345268,1.0885839173,-1.061381758 O,0,4.2549765899,-2.423769772,-0.3721032818 H,0,3.8833382988,-2.3451089884,0.5247442598 C,0,2.8264425757,1.5489613584,1.5579434015 O,0,3.1216806904,2.107750156,2.7278567381 O,0,1.7015952855,1.7021504171,1.1101809204 C,0,4.4508395221,2.2206824223,3.2820446298 H,0,4.7170264982,1.3016316821,3.8044564489 H,0,5.1895807378,2.4408785359,2.5095626971 H,0,4.3843698109,3.0523516173,3.9841979501 K,0,-0.8759984799,1.6768261636,0.4948206578 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 Thu Oct 23 03:13:50 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) 1.3412 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.3646 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5067 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5346 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0911 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4329 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.4114 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5338 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0984 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.42 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5096 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0981 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.4287 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0844 calculate D2E/DX2 analytically ! ! R15 R(11,27) 1.4262 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9738 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9701 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3319 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.2185 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4418 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0905 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0931 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0916 calculate D2E/DX2 analytically ! ! R24 R(23,27) 1.5441 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.0933 calculate D2E/DX2 analytically ! ! R26 R(23,33) 1.427 calculate D2E/DX2 analytically ! ! R27 R(23,39) 1.5261 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.5356 calculate D2E/DX2 analytically ! ! R29 R(24,32) 1.0967 calculate D2E/DX2 analytically ! ! R30 R(24,33) 1.4238 calculate D2E/DX2 analytically ! ! R31 R(24,34) 1.4169 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5539 calculate D2E/DX2 analytically ! ! R33 R(25,29) 1.1014 calculate D2E/DX2 analytically ! ! R34 R(25,35) 1.4124 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.5473 calculate D2E/DX2 analytically ! ! R36 R(26,30) 1.0988 calculate D2E/DX2 analytically ! ! R37 R(26,37) 1.416 calculate D2E/DX2 analytically ! ! R38 R(27,31) 1.0966 calculate D2E/DX2 analytically ! ! R39 R(34,50) 1.4289 calculate D2E/DX2 analytically ! ! R40 R(35,36) 0.984 calculate D2E/DX2 analytically ! ! R41 R(37,38) 0.97 calculate D2E/DX2 analytically ! ! R42 R(39,40) 1.3277 calculate D2E/DX2 analytically ! ! R43 R(39,41) 1.2221 calculate D2E/DX2 analytically ! ! R44 R(39,70) 3.7311 calculate D2E/DX2 analytically ! ! R45 R(40,42) 1.4496 calculate D2E/DX2 analytically ! ! R46 R(42,43) 1.0925 calculate D2E/DX2 analytically ! ! R47 R(42,44) 1.0914 calculate D2E/DX2 analytically ! ! R48 R(42,45) 1.0884 calculate D2E/DX2 analytically ! ! R49 R(46,50) 1.5365 calculate D2E/DX2 analytically ! ! R50 R(46,51) 1.099 calculate D2E/DX2 analytically ! ! R51 R(46,56) 1.4303 calculate D2E/DX2 analytically ! ! R52 R(46,63) 1.5329 calculate D2E/DX2 analytically ! ! R53 R(47,48) 1.5478 calculate D2E/DX2 analytically ! ! R54 R(47,55) 1.0942 calculate D2E/DX2 analytically ! ! R55 R(47,56) 1.4274 calculate D2E/DX2 analytically ! ! R56 R(47,57) 1.4078 calculate D2E/DX2 analytically ! ! R57 R(48,49) 1.5336 calculate D2E/DX2 analytically ! ! R58 R(48,52) 1.0984 calculate D2E/DX2 analytically ! ! R59 R(48,59) 1.4188 calculate D2E/DX2 analytically ! ! R60 R(49,50) 1.5725 calculate D2E/DX2 analytically ! ! R61 R(49,53) 1.0927 calculate D2E/DX2 analytically ! ! R62 R(49,61) 1.4302 calculate D2E/DX2 analytically ! ! R63 R(50,54) 1.0868 calculate D2E/DX2 analytically ! ! R64 R(57,58) 0.9698 calculate D2E/DX2 analytically ! ! R65 R(59,60) 0.973 calculate D2E/DX2 analytically ! ! R66 R(61,62) 0.974 calculate D2E/DX2 analytically ! ! R67 R(63,64) 1.3297 calculate D2E/DX2 analytically ! ! R68 R(63,65) 1.2203 calculate D2E/DX2 analytically ! ! R69 R(64,66) 1.4445 calculate D2E/DX2 analytically ! ! R70 R(66,67) 1.0901 calculate D2E/DX2 analytically ! ! R71 R(66,68) 1.0913 calculate D2E/DX2 analytically ! ! R72 R(66,69) 1.0905 calculate D2E/DX2 analytically ! ! A1 A(5,1,10) 124.5426 calculate D2E/DX2 analytically ! ! A2 A(5,1,16) 124.9694 calculate D2E/DX2 analytically ! ! A3 A(10,1,16) 109.2146 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 112.2864 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 110.6853 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 111.1484 calculate D2E/DX2 analytically ! ! A7 A(9,2,10) 109.4259 calculate D2E/DX2 analytically ! ! A8 A(9,2,11) 112.0041 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 100.7069 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.95 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 108.7965 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 110.9505 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 108.3024 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 107.8235 calculate D2E/DX2 analytically ! ! A15 A(6,3,12) 111.9386 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 108.576 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 108.0594 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 105.3651 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 109.3474 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 114.0311 calculate D2E/DX2 analytically ! ! A21 A(7,4,14) 111.2056 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 119.7394 calculate D2E/DX2 analytically ! ! A23 A(1,5,8) 119.856 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 119.9387 calculate D2E/DX2 analytically ! ! A25 A(1,10,2) 119.4525 calculate D2E/DX2 analytically ! ! A26 A(2,11,27) 122.52 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 108.8655 calculate D2E/DX2 analytically ! ! A28 A(4,14,15) 108.608 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 121.1876 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 118.7782 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 119.9344 calculate D2E/DX2 analytically ! ! A32 A(16,17,19) 123.3153 calculate D2E/DX2 analytically ! ! A33 A(17,19,20) 105.5644 calculate D2E/DX2 analytically ! ! A34 A(17,19,21) 109.6468 calculate D2E/DX2 analytically ! ! A35 A(17,19,22) 111.6041 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 109.4631 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 110.2465 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 110.2047 calculate D2E/DX2 analytically ! ! A39 A(27,23,28) 109.8748 calculate D2E/DX2 analytically ! ! A40 A(27,23,33) 108.5665 calculate D2E/DX2 analytically ! ! A41 A(27,23,39) 110.7202 calculate D2E/DX2 analytically ! ! A42 A(28,23,33) 111.0523 calculate D2E/DX2 analytically ! ! A43 A(28,23,39) 109.8604 calculate D2E/DX2 analytically ! ! A44 A(33,23,39) 106.7206 calculate D2E/DX2 analytically ! ! A45 A(25,24,32) 108.6613 calculate D2E/DX2 analytically ! ! A46 A(25,24,33) 112.1664 calculate D2E/DX2 analytically ! ! A47 A(25,24,34) 111.1277 calculate D2E/DX2 analytically ! ! A48 A(32,24,33) 108.9189 calculate D2E/DX2 analytically ! ! A49 A(32,24,34) 105.4597 calculate D2E/DX2 analytically ! ! A50 A(33,24,34) 110.2496 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 110.3877 calculate D2E/DX2 analytically ! ! A52 A(24,25,29) 107.2546 calculate D2E/DX2 analytically ! ! A53 A(24,25,35) 111.6798 calculate D2E/DX2 analytically ! ! A54 A(26,25,29) 108.1086 calculate D2E/DX2 analytically ! ! A55 A(26,25,35) 107.5468 calculate D2E/DX2 analytically ! ! A56 A(29,25,35) 111.8248 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 111.5815 calculate D2E/DX2 analytically ! ! A58 A(25,26,30) 105.8273 calculate D2E/DX2 analytically ! ! A59 A(25,26,37) 113.1078 calculate D2E/DX2 analytically ! ! A60 A(27,26,30) 107.4407 calculate D2E/DX2 analytically ! ! A61 A(27,26,37) 107.0067 calculate D2E/DX2 analytically ! ! A62 A(30,26,37) 111.7984 calculate D2E/DX2 analytically ! ! A63 A(11,27,23) 103.0927 calculate D2E/DX2 analytically ! ! A64 A(11,27,26) 113.1934 calculate D2E/DX2 analytically ! ! A65 A(11,27,31) 111.0944 calculate D2E/DX2 analytically ! ! A66 A(23,27,26) 107.348 calculate D2E/DX2 analytically ! ! A67 A(23,27,31) 111.5155 calculate D2E/DX2 analytically ! ! A68 A(26,27,31) 110.3486 calculate D2E/DX2 analytically ! ! A69 A(23,33,24) 116.6744 calculate D2E/DX2 analytically ! ! A70 A(24,34,50) 121.5852 calculate D2E/DX2 analytically ! ! A71 A(25,35,36) 108.4327 calculate D2E/DX2 analytically ! ! A72 A(26,37,38) 108.5243 calculate D2E/DX2 analytically ! ! A73 A(23,39,40) 110.7552 calculate D2E/DX2 analytically ! ! A74 A(23,39,41) 124.7618 calculate D2E/DX2 analytically ! ! A75 A(23,39,70) 80.4108 calculate D2E/DX2 analytically ! ! A76 A(40,39,41) 124.4231 calculate D2E/DX2 analytically ! ! A77 A(40,39,70) 168.684 calculate D2E/DX2 analytically ! ! A78 A(41,39,70) 44.3576 calculate D2E/DX2 analytically ! ! A79 A(39,40,42) 116.9436 calculate D2E/DX2 analytically ! ! A80 A(40,42,43) 110.114 calculate D2E/DX2 analytically ! ! A81 A(40,42,44) 109.8869 calculate D2E/DX2 analytically ! ! A82 A(40,42,45) 105.1388 calculate D2E/DX2 analytically ! ! A83 A(43,42,44) 109.7772 calculate D2E/DX2 analytically ! ! A84 A(43,42,45) 110.7758 calculate D2E/DX2 analytically ! ! A85 A(44,42,45) 111.0628 calculate D2E/DX2 analytically ! ! A86 A(50,46,51) 108.0899 calculate D2E/DX2 analytically ! ! A87 A(50,46,56) 108.1444 calculate D2E/DX2 analytically ! ! A88 A(50,46,63) 111.9949 calculate D2E/DX2 analytically ! ! A89 A(51,46,56) 109.8828 calculate D2E/DX2 analytically ! ! A90 A(51,46,63) 106.5547 calculate D2E/DX2 analytically ! ! A91 A(56,46,63) 112.0937 calculate D2E/DX2 analytically ! ! A92 A(48,47,55) 110.7797 calculate D2E/DX2 analytically ! ! A93 A(48,47,56) 112.5797 calculate D2E/DX2 analytically ! ! A94 A(48,47,57) 106.1909 calculate D2E/DX2 analytically ! ! A95 A(55,47,56) 104.2212 calculate D2E/DX2 analytically ! ! A96 A(55,47,57) 111.2886 calculate D2E/DX2 analytically ! ! A97 A(56,47,57) 111.9006 calculate D2E/DX2 analytically ! ! A98 A(47,48,49) 110.8009 calculate D2E/DX2 analytically ! ! A99 A(47,48,52) 108.1215 calculate D2E/DX2 analytically ! ! A100 A(47,48,59) 111.8098 calculate D2E/DX2 analytically ! ! A101 A(49,48,52) 108.662 calculate D2E/DX2 analytically ! ! A102 A(49,48,59) 106.4085 calculate D2E/DX2 analytically ! ! A103 A(52,48,59) 111.0103 calculate D2E/DX2 analytically ! ! A104 A(48,49,50) 111.7936 calculate D2E/DX2 analytically ! ! A105 A(48,49,53) 107.8001 calculate D2E/DX2 analytically ! ! A106 A(48,49,61) 109.7922 calculate D2E/DX2 analytically ! ! A107 A(50,49,53) 109.6599 calculate D2E/DX2 analytically ! ! A108 A(50,49,61) 111.2434 calculate D2E/DX2 analytically ! ! A109 A(53,49,61) 106.3463 calculate D2E/DX2 analytically ! ! A110 A(34,50,46) 107.1153 calculate D2E/DX2 analytically ! ! A111 A(34,50,49) 108.7094 calculate D2E/DX2 analytically ! ! A112 A(34,50,54) 110.6381 calculate D2E/DX2 analytically ! ! A113 A(46,50,49) 109.7058 calculate D2E/DX2 analytically ! ! A114 A(46,50,54) 109.9797 calculate D2E/DX2 analytically ! ! A115 A(49,50,54) 110.6171 calculate D2E/DX2 analytically ! ! A116 A(46,56,47) 112.4921 calculate D2E/DX2 analytically ! ! A117 A(47,57,58) 109.2357 calculate D2E/DX2 analytically ! ! A118 A(48,59,60) 106.7804 calculate D2E/DX2 analytically ! ! A119 A(49,61,62) 106.4889 calculate D2E/DX2 analytically ! ! A120 A(46,63,64) 121.3227 calculate D2E/DX2 analytically ! ! A121 A(46,63,65) 120.2225 calculate D2E/DX2 analytically ! ! A122 A(64,63,65) 118.3417 calculate D2E/DX2 analytically ! ! A123 A(63,64,66) 125.0796 calculate D2E/DX2 analytically ! ! A124 A(64,66,67) 110.0367 calculate D2E/DX2 analytically ! ! A125 A(64,66,68) 111.5362 calculate D2E/DX2 analytically ! ! A126 A(64,66,69) 104.5116 calculate D2E/DX2 analytically ! ! A127 A(67,66,68) 110.1223 calculate D2E/DX2 analytically ! ! A128 A(67,66,69) 110.444 calculate D2E/DX2 analytically ! ! A129 A(68,66,69) 110.0697 calculate D2E/DX2 analytically ! ! D1 D(10,1,5,4) -6.0523 calculate D2E/DX2 analytically ! ! D2 D(10,1,5,8) -178.2178 calculate D2E/DX2 analytically ! ! D3 D(16,1,5,4) 159.6509 calculate D2E/DX2 analytically ! ! D4 D(16,1,5,8) -12.5146 calculate D2E/DX2 analytically ! ! D5 D(5,1,10,2) 3.963 calculate D2E/DX2 analytically ! ! D6 D(16,1,10,2) -163.6626 calculate D2E/DX2 analytically ! ! D7 D(5,1,16,17) 50.9541 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,18) -125.4089 calculate D2E/DX2 analytically ! ! D9 D(10,1,16,17) -141.4855 calculate D2E/DX2 analytically ! ! D10 D(10,1,16,18) 42.1515 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 65.1915 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,6) -52.6868 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,12) -176.2539 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) -57.421 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,6) -175.2993 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,12) 61.1336 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) -168.4591 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) 73.6626 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,12) -49.9045 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,1) 28.5695 calculate D2E/DX2 analytically ! ! D21 D(9,2,10,1) -95.6937 calculate D2E/DX2 analytically ! ! D22 D(11,2,10,1) 146.2065 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,27) -91.8082 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,27) 34.6969 calculate D2E/DX2 analytically ! ! D25 D(10,2,11,27) 150.8952 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 54.0984 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 172.6008 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -68.4415 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,5) 172.2882 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,7) -69.2094 calculate D2E/DX2 analytically ! ! D31 D(6,3,4,14) 49.7482 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -66.3993 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,7) 52.1031 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,14) 171.0607 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) 74.8882 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) -165.8787 calculate D2E/DX2 analytically ! ! D37 D(6,3,12,13) -46.8585 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) -24.2748 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) 147.8842 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) -141.9603 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,8) 30.1986 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,1) 92.8485 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,8) -94.9926 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) 176.9449 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,15) 57.9818 calculate D2E/DX2 analytically ! ! D46 D(7,4,14,15) -66.2177 calculate D2E/DX2 analytically ! ! D47 D(2,11,27,23) 157.8933 calculate D2E/DX2 analytically ! ! D48 D(2,11,27,26) -86.4678 calculate D2E/DX2 analytically ! ! D49 D(2,11,27,31) 38.3354 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,19) 16.9794 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,19) -166.6992 calculate D2E/DX2 analytically ! ! D52 D(16,17,19,20) 143.7101 calculate D2E/DX2 analytically ! ! D53 D(16,17,19,21) -98.4694 calculate D2E/DX2 analytically ! ! D54 D(16,17,19,22) 23.9295 calculate D2E/DX2 analytically ! ! D55 D(28,23,27,11) 172.0434 calculate D2E/DX2 analytically ! ! D56 D(28,23,27,26) 52.29 calculate D2E/DX2 analytically ! ! D57 D(28,23,27,31) -68.69 calculate D2E/DX2 analytically ! ! D58 D(33,23,27,11) 50.418 calculate D2E/DX2 analytically ! ! D59 D(33,23,27,26) -69.3354 calculate D2E/DX2 analytically ! ! D60 D(33,23,27,31) 169.6846 calculate D2E/DX2 analytically ! ! D61 D(39,23,27,11) -66.4248 calculate D2E/DX2 analytically ! ! D62 D(39,23,27,26) 173.8218 calculate D2E/DX2 analytically ! ! D63 D(39,23,27,31) 52.8418 calculate D2E/DX2 analytically ! ! D64 D(27,23,33,24) 42.5308 calculate D2E/DX2 analytically ! ! D65 D(28,23,33,24) -78.3709 calculate D2E/DX2 analytically ! ! D66 D(39,23,33,24) 161.9114 calculate D2E/DX2 analytically ! ! D67 D(27,23,39,40) -98.6931 calculate D2E/DX2 analytically ! ! D68 D(27,23,39,41) 78.5914 calculate D2E/DX2 analytically ! ! D69 D(27,23,39,70) 79.4004 calculate D2E/DX2 analytically ! ! D70 D(28,23,39,40) 22.8471 calculate D2E/DX2 analytically ! ! D71 D(28,23,39,41) -159.8683 calculate D2E/DX2 analytically ! ! D72 D(28,23,39,70) -159.0593 calculate D2E/DX2 analytically ! ! D73 D(33,23,39,40) 143.3318 calculate D2E/DX2 analytically ! ! D74 D(33,23,39,41) -39.3836 calculate D2E/DX2 analytically ! ! D75 D(33,23,39,70) -38.5746 calculate D2E/DX2 analytically ! ! D76 D(32,24,25,26) 62.5826 calculate D2E/DX2 analytically ! ! D77 D(32,24,25,29) -54.9757 calculate D2E/DX2 analytically ! ! D78 D(32,24,25,35) -177.8226 calculate D2E/DX2 analytically ! ! D79 D(33,24,25,26) -57.89 calculate D2E/DX2 analytically ! ! D80 D(33,24,25,29) -175.4483 calculate D2E/DX2 analytically ! ! D81 D(33,24,25,35) 61.7048 calculate D2E/DX2 analytically ! ! D82 D(34,24,25,26) 178.1857 calculate D2E/DX2 analytically ! ! D83 D(34,24,25,29) 60.6274 calculate D2E/DX2 analytically ! ! D84 D(34,24,25,35) -62.2196 calculate D2E/DX2 analytically ! ! D85 D(25,24,33,23) 20.518 calculate D2E/DX2 analytically ! ! D86 D(32,24,33,23) -99.8052 calculate D2E/DX2 analytically ! ! D87 D(34,24,33,23) 144.9309 calculate D2E/DX2 analytically ! ! D88 D(25,24,34,50) 111.1244 calculate D2E/DX2 analytically ! ! D89 D(32,24,34,50) -131.3088 calculate D2E/DX2 analytically ! ! D90 D(33,24,34,50) -13.8836 calculate D2E/DX2 analytically ! ! D91 D(24,25,26,27) 28.2698 calculate D2E/DX2 analytically ! ! D92 D(24,25,26,30) 144.8307 calculate D2E/DX2 analytically ! ! D93 D(24,25,26,37) -92.4443 calculate D2E/DX2 analytically ! ! D94 D(29,25,26,27) 145.3005 calculate D2E/DX2 analytically ! ! D95 D(29,25,26,30) -98.1386 calculate D2E/DX2 analytically ! ! D96 D(29,25,26,37) 24.5864 calculate D2E/DX2 analytically ! ! D97 D(35,25,26,27) -93.7934 calculate D2E/DX2 analytically ! ! D98 D(35,25,26,30) 22.7675 calculate D2E/DX2 analytically ! ! D99 D(35,25,26,37) 145.4925 calculate D2E/DX2 analytically ! ! D100 D(24,25,35,36) 65.8742 calculate D2E/DX2 analytically ! ! D101 D(26,25,35,36) -172.8684 calculate D2E/DX2 analytically ! ! D102 D(29,25,35,36) -54.3276 calculate D2E/DX2 analytically ! ! D103 D(25,26,27,11) -82.6295 calculate D2E/DX2 analytically ! ! D104 D(25,26,27,23) 30.4517 calculate D2E/DX2 analytically ! ! D105 D(25,26,27,31) 152.1644 calculate D2E/DX2 analytically ! ! D106 D(30,26,27,11) 161.7949 calculate D2E/DX2 analytically ! ! D107 D(30,26,27,23) -85.1239 calculate D2E/DX2 analytically ! ! D108 D(30,26,27,31) 36.5888 calculate D2E/DX2 analytically ! ! D109 D(37,26,27,11) 41.588 calculate D2E/DX2 analytically ! ! D110 D(37,26,27,23) 154.6691 calculate D2E/DX2 analytically ! ! D111 D(37,26,27,31) -83.6181 calculate D2E/DX2 analytically ! ! D112 D(25,26,37,38) -72.0106 calculate D2E/DX2 analytically ! ! D113 D(27,26,37,38) 164.7109 calculate D2E/DX2 analytically ! ! D114 D(30,26,37,38) 47.3311 calculate D2E/DX2 analytically ! ! D115 D(24,34,50,46) 134.457 calculate D2E/DX2 analytically ! ! D116 D(24,34,50,49) -107.0674 calculate D2E/DX2 analytically ! ! D117 D(24,34,50,54) 14.5882 calculate D2E/DX2 analytically ! ! D118 D(23,39,40,42) 177.5053 calculate D2E/DX2 analytically ! ! D119 D(41,39,40,42) 0.2097 calculate D2E/DX2 analytically ! ! D120 D(70,39,40,42) 7.1286 calculate D2E/DX2 analytically ! ! D121 D(39,40,42,43) -63.3492 calculate D2E/DX2 analytically ! ! D122 D(39,40,42,44) 57.693 calculate D2E/DX2 analytically ! ! D123 D(39,40,42,45) 177.283 calculate D2E/DX2 analytically ! ! D124 D(51,46,50,34) -167.9593 calculate D2E/DX2 analytically ! ! D125 D(51,46,50,49) 74.2139 calculate D2E/DX2 analytically ! ! D126 D(51,46,50,54) -47.6698 calculate D2E/DX2 analytically ! ! D127 D(56,46,50,34) 73.1231 calculate D2E/DX2 analytically ! ! D128 D(56,46,50,49) -44.7037 calculate D2E/DX2 analytically ! ! D129 D(56,46,50,54) -166.5874 calculate D2E/DX2 analytically ! ! D130 D(63,46,50,34) -50.8803 calculate D2E/DX2 analytically ! ! D131 D(63,46,50,49) -168.7071 calculate D2E/DX2 analytically ! ! D132 D(63,46,50,54) 69.4092 calculate D2E/DX2 analytically ! ! D133 D(50,46,56,47) 74.4536 calculate D2E/DX2 analytically ! ! D134 D(51,46,56,47) -43.3205 calculate D2E/DX2 analytically ! ! D135 D(63,46,56,47) -161.6024 calculate D2E/DX2 analytically ! ! D136 D(50,46,63,64) 159.8766 calculate D2E/DX2 analytically ! ! D137 D(50,46,63,65) -24.0527 calculate D2E/DX2 analytically ! ! D138 D(51,46,63,64) -82.126 calculate D2E/DX2 analytically ! ! D139 D(51,46,63,65) 93.9447 calculate D2E/DX2 analytically ! ! D140 D(56,46,63,64) 38.1114 calculate D2E/DX2 analytically ! ! D141 D(56,46,63,65) -145.8179 calculate D2E/DX2 analytically ! ! D142 D(55,47,48,49) 86.3239 calculate D2E/DX2 analytically ! ! D143 D(55,47,48,52) -32.6546 calculate D2E/DX2 analytically ! ! D144 D(55,47,48,59) -155.1542 calculate D2E/DX2 analytically ! ! D145 D(56,47,48,49) -29.931 calculate D2E/DX2 analytically ! ! D146 D(56,47,48,52) -148.9096 calculate D2E/DX2 analytically ! ! D147 D(56,47,48,59) 88.5908 calculate D2E/DX2 analytically ! ! D148 D(57,47,48,49) -152.7093 calculate D2E/DX2 analytically ! ! D149 D(57,47,48,52) 88.3122 calculate D2E/DX2 analytically ! ! D150 D(57,47,48,59) -34.1874 calculate D2E/DX2 analytically ! ! D151 D(48,47,56,46) -33.5901 calculate D2E/DX2 analytically ! ! D152 D(55,47,56,46) -153.7067 calculate D2E/DX2 analytically ! ! D153 D(57,47,56,46) 85.9248 calculate D2E/DX2 analytically ! ! D154 D(48,47,57,58) -162.0117 calculate D2E/DX2 analytically ! ! D155 D(55,47,57,58) -41.3732 calculate D2E/DX2 analytically ! ! D156 D(56,47,57,58) 74.7824 calculate D2E/DX2 analytically ! ! D157 D(47,48,49,50) 54.1627 calculate D2E/DX2 analytically ! ! D158 D(47,48,49,53) 174.755 calculate D2E/DX2 analytically ! ! D159 D(47,48,49,61) -69.797 calculate D2E/DX2 analytically ! ! D160 D(52,48,49,50) 172.8146 calculate D2E/DX2 analytically ! ! D161 D(52,48,49,53) -66.5931 calculate D2E/DX2 analytically ! ! D162 D(52,48,49,61) 48.8549 calculate D2E/DX2 analytically ! ! D163 D(59,48,49,50) -67.5845 calculate D2E/DX2 analytically ! ! D164 D(59,48,49,53) 53.0078 calculate D2E/DX2 analytically ! ! D165 D(59,48,49,61) 168.4559 calculate D2E/DX2 analytically ! ! D166 D(47,48,59,60) 46.9066 calculate D2E/DX2 analytically ! ! D167 D(49,48,59,60) 168.0098 calculate D2E/DX2 analytically ! ! D168 D(52,48,59,60) -73.9282 calculate D2E/DX2 analytically ! ! D169 D(48,49,50,34) -133.1112 calculate D2E/DX2 analytically ! ! D170 D(48,49,50,46) -16.2815 calculate D2E/DX2 analytically ! ! D171 D(48,49,50,54) 105.2204 calculate D2E/DX2 analytically ! ! D172 D(53,49,50,34) 107.3867 calculate D2E/DX2 analytically ! ! D173 D(53,49,50,46) -135.7836 calculate D2E/DX2 analytically ! ! D174 D(53,49,50,54) -14.2817 calculate D2E/DX2 analytically ! ! D175 D(61,49,50,34) -9.9706 calculate D2E/DX2 analytically ! ! D176 D(61,49,50,46) 106.8592 calculate D2E/DX2 analytically ! ! D177 D(61,49,50,54) -131.639 calculate D2E/DX2 analytically ! ! D178 D(48,49,61,62) 94.0564 calculate D2E/DX2 analytically ! ! D179 D(50,49,61,62) -30.2234 calculate D2E/DX2 analytically ! ! D180 D(53,49,61,62) -149.5763 calculate D2E/DX2 analytically ! ! D181 D(46,63,64,66) 7.4511 calculate D2E/DX2 analytically ! ! D182 D(65,63,64,66) -168.6914 calculate D2E/DX2 analytically ! ! D183 D(63,64,66,67) -84.3756 calculate D2E/DX2 analytically ! ! D184 D(63,64,66,68) 38.1446 calculate D2E/DX2 analytically ! ! D185 D(63,64,66,69) 157.0407 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 23 03:13:50 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 -4.009356 0.298096 1.684502 2 6 0 -3.097731 -0.918686 -0.193434 3 6 0 -4.071695 -0.072268 -1.024127 4 6 0 -5.427363 -0.026441 -0.308134 5 6 0 -5.208638 0.456630 1.105300 6 1 0 -4.213813 -0.553196 -2.001340 7 1 0 -6.069882 0.686985 -0.841095 8 1 0 -5.975055 1.041059 1.602166 9 1 0 -3.403811 -1.964367 -0.135618 10 8 0 -2.966940 -0.386521 1.130503 11 8 0 -1.774186 -0.780331 -0.663583 12 8 0 -3.602689 1.261898 -1.152615 13 1 0 -2.868108 1.277264 -1.791753 14 8 0 -5.946585 -1.354592 -0.395272 15 1 0 -6.786925 -1.390745 0.087967 16 6 0 -3.512331 1.083859 2.870155 17 8 0 -4.246036 1.202878 3.975308 18 8 0 -2.448353 1.670907 2.780539 19 6 0 -5.361848 0.342623 4.281536 20 1 0 -5.333309 0.199909 5.362237 21 1 0 -6.295440 0.838888 4.004233 22 1 0 -5.279962 -0.618883 3.771227 23 6 0 -0.056575 -0.820891 -2.233331 24 6 0 1.014910 -1.204143 -0.090239 25 6 0 0.852121 -2.673371 -0.505955 26 6 0 -0.589450 -2.932576 -1.024971 27 6 0 -1.211534 -1.655707 -1.638828 28 1 0 0.545332 -1.442247 -2.901937 29 1 0 1.006937 -3.287018 0.395450 30 1 0 -0.488989 -3.670970 -1.832527 31 1 0 -1.950866 -1.921602 -2.403892 32 1 0 0.327402 -0.995670 0.738445 33 8 0 0.732784 -0.308585 -1.160564 34 8 0 2.312144 -0.959781 0.424653 35 8 0 1.746917 -3.025083 -1.540674 36 1 0 2.664483 -2.975898 -1.188625 37 8 0 -1.473079 -3.378024 -0.012097 38 1 0 -1.241105 -4.290941 0.219632 39 6 0 -0.598632 0.385561 -2.994680 40 8 0 -0.635940 0.140807 -4.299049 41 8 0 -0.995159 1.417513 -2.473801 42 6 0 -1.183288 1.181219 -5.147186 43 1 0 -2.235112 1.349260 -4.904380 44 1 0 -0.620341 2.106216 -5.010357 45 1 0 -1.076863 0.805152 -6.163031 46 6 0 3.887798 0.804623 0.739906 47 6 0 5.987912 -0.294944 0.899562 48 6 0 5.778149 -0.551567 -0.612351 49 6 0 4.368794 -1.092607 -0.882541 50 6 0 3.258427 -0.155124 -0.281727 51 1 0 4.450842 1.569783 0.187452 52 1 0 6.511089 -1.302773 -0.936279 53 1 0 4.241219 -1.166457 -1.965289 54 1 0 2.767856 0.410548 -1.069419 55 1 0 6.323846 -1.205424 1.404893 56 8 0 4.776307 0.051487 1.569943 57 8 0 6.951249 0.727316 0.994278 58 1 0 7.325301 0.731929 1.888997 59 8 0 5.902165 0.640610 -1.371558 60 1 0 6.708235 1.088584 -1.061382 61 8 0 4.254977 -2.423770 -0.372103 62 1 0 3.883338 -2.345109 0.524744 63 6 0 2.826443 1.548961 1.557943 64 8 0 3.121681 2.107750 2.727857 65 8 0 1.701595 1.702150 1.110181 66 6 0 4.450840 2.220682 3.282045 67 1 0 4.717026 1.301632 3.804456 68 1 0 5.189581 2.440879 2.509563 69 1 0 4.384370 3.052352 3.984198 70 19 0 -0.875998 1.676826 0.494821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1326193 0.0566499 0.0482237 Leave Link 202 at Thu Oct 23 03:13:50 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 5885.7510007276 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 23 03:13:50 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= 9.86D-04 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= 649 650 650 650 650 MxSgAt= 70 MxSgA2= 70. Leave Link 302 at Thu Oct 23 03:13:51 2014, MaxMem= 1048576000 cpu: 11.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 23 03:13:51 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_input0081-185347/Gau-62841.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 23 03:13:53 2014, MaxMem= 1048576000 cpu: 10.0 (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= 840000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2772.00544849031 DIIS: error= 2.40D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2772.00544849031 IErMin= 1 ErrMin= 2.40D-08 ErrMax= 2.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-12 BMatP= 1.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.205 Goal= None Shift= 0.000 RMSDP=5.24D-09 MaxDP=5.46D-07 OVMax= 7.33D-07 SCF Done: E(RB3LYP) = -2772.00544849 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0072 KE= 2.752190606256D+03 PE=-1.825383051876D+04 EE= 6.843883463283D+03 Leave Link 502 at Thu Oct 23 03:14:13 2014, MaxMem= 1048576000 cpu: 162.3 (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 Thu Oct 23 03:14:13 2014, MaxMem= 1048576000 cpu: 0.2 (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 Thu Oct 23 03:14:15 2014, MaxMem= 1048576000 cpu: 13.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Oct 23 03:14:15 2014, MaxMem= 1048576000 cpu: 0.8 (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 Thu Oct 23 03:24:53 2014, MaxMem= 1048576000 cpu: 5089.1 (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= 840000000 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= 2.23D+02 5.76D+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= 5.16D+01 1.53D+00. 210 vectors produced by pass 2 Test12= 8.09D-14 1.00D-09 XBig12= 3.66D-01 4.00D-02. 210 vectors produced by pass 3 Test12= 8.09D-14 1.00D-09 XBig12= 1.77D-03 4.06D-03. 210 vectors produced by pass 4 Test12= 8.09D-14 1.00D-09 XBig12= 2.96D-06 8.84D-05. 181 vectors produced by pass 5 Test12= 8.09D-14 1.00D-09 XBig12= 2.82D-09 4.11D-06. 13 vectors produced by pass 6 Test12= 8.09D-14 1.00D-09 XBig12= 2.33D-12 8.61D-08. 3 vectors produced by pass 7 Test12= 8.09D-14 1.00D-09 XBig12= 2.15D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.03D-15 Solved reduced A of dimension 1250 with 213 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Thu Oct 23 04:17:58 2014, MaxMem= 1048576000 cpu: 25420.0 (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 -- -129.83272 -19.31673 -19.29408 -19.29329 -19.29090 Alpha occ. eigenvalues -- -19.27927 -19.27878 -19.26548 -19.26516 -19.26348 Alpha occ. eigenvalues -- -19.26265 -19.25872 -19.25794 -19.25230 -19.24637 Alpha occ. eigenvalues -- -19.23946 -19.23862 -19.23859 -19.23418 -13.26849 Alpha occ. eigenvalues -- -10.61040 -10.60999 -10.60987 -10.44111 -10.42677 Alpha occ. eigenvalues -- -10.42493 -10.39787 -10.39324 -10.38746 -10.37006 Alpha occ. eigenvalues -- -10.36880 -10.36494 -10.35116 -10.35006 -10.34571 Alpha occ. eigenvalues -- -10.34439 -10.34430 -10.34412 -10.33844 -10.33806 Alpha occ. eigenvalues -- -10.33762 -10.33215 -10.33157 -10.29385 -1.43628 Alpha occ. eigenvalues -- -1.22871 -1.21047 -1.20254 -1.19854 -1.18658 Alpha occ. eigenvalues -- -1.17562 -1.15164 -1.14016 -1.13545 -1.13044 Alpha occ. eigenvalues -- -1.12708 -1.11990 -1.11713 -1.11677 -1.11509 Alpha occ. eigenvalues -- -1.10953 -1.10846 -1.10525 -0.92028 -0.89901 Alpha occ. eigenvalues -- -0.89521 -0.87374 -0.86453 -0.85951 -0.83494 Alpha occ. eigenvalues -- -0.82748 -0.82364 -0.80519 -0.80234 -0.80042 Alpha occ. eigenvalues -- -0.78290 -0.77926 -0.76688 -0.76418 -0.75252 Alpha occ. eigenvalues -- -0.72713 -0.69749 -0.68759 -0.68510 -0.67025 Alpha occ. eigenvalues -- -0.66635 -0.66480 -0.65818 -0.64986 -0.64591 Alpha occ. eigenvalues -- -0.64046 -0.63669 -0.62987 -0.62360 -0.61744 Alpha occ. eigenvalues -- -0.61393 -0.61037 -0.60427 -0.59761 -0.59713 Alpha occ. eigenvalues -- -0.59134 -0.58862 -0.58479 -0.57793 -0.57556 Alpha occ. eigenvalues -- -0.57085 -0.56820 -0.56676 -0.56307 -0.56234 Alpha occ. eigenvalues -- -0.54774 -0.54227 -0.53843 -0.53425 -0.53120 Alpha occ. eigenvalues -- -0.52360 -0.52229 -0.51889 -0.51718 -0.51526 Alpha occ. eigenvalues -- -0.51320 -0.50424 -0.50224 -0.50149 -0.49894 Alpha occ. eigenvalues -- -0.48215 -0.48141 -0.47195 -0.46732 -0.46317 Alpha occ. eigenvalues -- -0.46286 -0.46139 -0.45713 -0.44895 -0.44807 Alpha occ. eigenvalues -- -0.44028 -0.44019 -0.43496 -0.43380 -0.42637 Alpha occ. eigenvalues -- -0.42220 -0.41686 -0.41066 -0.40802 -0.39931 Alpha occ. eigenvalues -- -0.39681 -0.39614 -0.39229 -0.39073 -0.38607 Alpha occ. eigenvalues -- -0.38224 -0.37928 -0.37851 -0.37208 -0.36916 Alpha occ. eigenvalues -- -0.36463 -0.35677 -0.34123 -0.33703 Alpha virt. eigenvalues -- -0.13253 -0.12336 -0.10190 -0.08548 -0.06987 Alpha virt. eigenvalues -- -0.06744 -0.06292 -0.05768 -0.04196 -0.03427 Alpha virt. eigenvalues -- -0.02107 -0.01676 -0.00894 -0.00530 -0.00220 Alpha virt. eigenvalues -- 0.00791 0.00966 0.01539 0.01790 0.02023 Alpha virt. eigenvalues -- 0.02119 0.02447 0.02725 0.03051 0.03355 Alpha virt. eigenvalues -- 0.03580 0.04180 0.04243 0.04781 0.05343 Alpha virt. eigenvalues -- 0.05512 0.05732 0.05849 0.06263 0.06597 Alpha virt. eigenvalues -- 0.06766 0.07024 0.07191 0.07398 0.07544 Alpha virt. eigenvalues -- 0.07861 0.08170 0.08226 0.08424 0.09249 Alpha virt. eigenvalues -- 0.09443 0.09925 0.10185 0.10463 0.10553 Alpha virt. eigenvalues -- 0.11203 0.11417 0.11650 0.11915 0.12315 Alpha virt. eigenvalues -- 0.12642 0.13101 0.13492 0.13828 0.14260 Alpha virt. eigenvalues -- 0.14588 0.15300 0.15513 0.16226 0.16767 Alpha virt. eigenvalues -- 0.17536 0.17912 0.18025 0.19165 0.20803 Alpha virt. eigenvalues -- 0.21323 0.21765 0.22431 0.23346 0.23767 Alpha virt. eigenvalues -- 0.24113 0.24306 0.24937 0.25928 0.27065 Alpha virt. eigenvalues -- 0.27717 0.28543 0.29483 0.30127 0.31790 Alpha virt. eigenvalues -- 0.31948 0.32854 0.33933 0.38789 0.39956 Alpha virt. eigenvalues -- 0.40097 0.40746 0.40822 0.41455 0.42134 Alpha virt. eigenvalues -- 0.42307 0.42995 0.43719 0.43940 0.44150 Alpha virt. eigenvalues -- 0.44339 0.45063 0.45397 0.45905 0.46139 Alpha virt. eigenvalues -- 0.47000 0.47389 0.47822 0.48124 0.48868 Alpha virt. eigenvalues -- 0.49399 0.49427 0.49883 0.50146 0.50749 Alpha virt. eigenvalues -- 0.51171 0.51678 0.51827 0.52276 0.53155 Alpha virt. eigenvalues -- 0.53301 0.53554 0.53981 0.54533 0.54836 Alpha virt. eigenvalues -- 0.55618 0.56197 0.56969 0.57720 0.59108 Alpha virt. eigenvalues -- 0.59332 0.59873 0.60773 0.60968 0.61404 Alpha virt. eigenvalues -- 0.61832 0.62176 0.63703 0.64110 0.65142 Alpha virt. eigenvalues -- 0.65933 0.66119 0.66771 0.67235 0.67625 Alpha virt. eigenvalues -- 0.68301 0.68799 0.69100 0.71156 0.71737 Alpha virt. eigenvalues -- 0.72262 0.72442 0.72624 0.73074 0.73389 Alpha virt. eigenvalues -- 0.74247 0.74611 0.74835 0.75716 0.75912 Alpha virt. eigenvalues -- 0.76268 0.76815 0.77230 0.77421 0.77576 Alpha virt. eigenvalues -- 0.78111 0.78285 0.79387 0.79804 0.80254 Alpha virt. eigenvalues -- 0.80365 0.80588 0.81058 0.81489 0.81703 Alpha virt. eigenvalues -- 0.81778 0.82535 0.82691 0.83042 0.83889 Alpha virt. eigenvalues -- 0.84424 0.85146 0.85615 0.86381 0.86707 Alpha virt. eigenvalues -- 0.87269 0.87358 0.87843 0.88635 0.89091 Alpha virt. eigenvalues -- 0.89820 0.90012 0.90633 0.90816 0.91683 Alpha virt. eigenvalues -- 0.91851 0.92510 0.93287 0.93542 0.93931 Alpha virt. eigenvalues -- 0.94979 0.95822 0.96166 0.96388 0.97152 Alpha virt. eigenvalues -- 0.97812 0.99013 0.99822 1.00204 1.00283 Alpha virt. eigenvalues -- 1.01040 1.01535 1.02260 1.02598 1.03189 Alpha virt. eigenvalues -- 1.03880 1.04633 1.05041 1.05684 1.06323 Alpha virt. eigenvalues -- 1.06906 1.07660 1.08116 1.09130 1.09567 Alpha virt. eigenvalues -- 1.10780 1.10906 1.11613 1.12420 1.14373 Alpha virt. eigenvalues -- 1.14985 1.15882 1.16256 1.16665 1.17529 Alpha virt. eigenvalues -- 1.18880 1.19252 1.19741 1.22316 1.22747 Alpha virt. eigenvalues -- 1.23349 1.24427 1.25266 1.25792 1.27309 Alpha virt. eigenvalues -- 1.27610 1.28875 1.29177 1.29457 1.30331 Alpha virt. eigenvalues -- 1.31494 1.32046 1.32727 1.33348 1.34481 Alpha virt. eigenvalues -- 1.34872 1.35493 1.36023 1.37692 1.37923 Alpha virt. eigenvalues -- 1.38529 1.39965 1.40263 1.41647 1.42042 Alpha virt. eigenvalues -- 1.42301 1.43244 1.45062 1.45926 1.46543 Alpha virt. eigenvalues -- 1.47221 1.47971 1.48376 1.49034 1.50014 Alpha virt. eigenvalues -- 1.50415 1.51197 1.51922 1.52156 1.53679 Alpha virt. eigenvalues -- 1.53981 1.54655 1.55781 1.55928 1.56962 Alpha virt. eigenvalues -- 1.57612 1.58012 1.58433 1.59673 1.60415 Alpha virt. eigenvalues -- 1.61006 1.61095 1.62212 1.63049 1.63478 Alpha virt. eigenvalues -- 1.63585 1.64130 1.64409 1.65153 1.65874 Alpha virt. eigenvalues -- 1.66261 1.67220 1.67277 1.67809 1.68358 Alpha virt. eigenvalues -- 1.69038 1.69521 1.70537 1.71181 1.71465 Alpha virt. eigenvalues -- 1.71763 1.72541 1.72830 1.73294 1.73764 Alpha virt. eigenvalues -- 1.74102 1.74627 1.75152 1.76389 1.77015 Alpha virt. eigenvalues -- 1.77095 1.77478 1.79662 1.80542 1.81031 Alpha virt. eigenvalues -- 1.81855 1.81990 1.82524 1.82836 1.83260 Alpha virt. eigenvalues -- 1.84265 1.84526 1.85650 1.86001 1.86928 Alpha virt. eigenvalues -- 1.87470 1.88640 1.89380 1.89635 1.90091 Alpha virt. eigenvalues -- 1.90236 1.91077 1.92098 1.92383 1.93485 Alpha virt. eigenvalues -- 1.93847 1.94167 1.95117 1.95489 1.96204 Alpha virt. eigenvalues -- 1.96638 1.97189 1.97934 1.98674 1.99385 Alpha virt. eigenvalues -- 2.00133 2.00629 2.01051 2.01890 2.02362 Alpha virt. eigenvalues -- 2.02539 2.03102 2.03597 2.04287 2.04860 Alpha virt. eigenvalues -- 2.05590 2.06974 2.07576 2.07895 2.08671 Alpha virt. eigenvalues -- 2.09447 2.10889 2.11652 2.12430 2.13277 Alpha virt. eigenvalues -- 2.14349 2.14772 2.15125 2.15577 2.16998 Alpha virt. eigenvalues -- 2.17357 2.18219 2.18813 2.19022 2.19533 Alpha virt. eigenvalues -- 2.19990 2.21098 2.21190 2.24119 2.24534 Alpha virt. eigenvalues -- 2.24871 2.25697 2.27035 2.27933 2.28350 Alpha virt. eigenvalues -- 2.29431 2.32231 2.33937 2.34655 2.35086 Alpha virt. eigenvalues -- 2.35320 2.37549 2.37850 2.38621 2.39668 Alpha virt. eigenvalues -- 2.39952 2.40399 2.41802 2.42626 2.42943 Alpha virt. eigenvalues -- 2.43236 2.44846 2.45959 2.46623 2.47496 Alpha virt. eigenvalues -- 2.48678 2.48866 2.49849 2.50600 2.50817 Alpha virt. eigenvalues -- 2.52238 2.52827 2.53962 2.54745 2.54784 Alpha virt. eigenvalues -- 2.55702 2.56270 2.56554 2.57413 2.57469 Alpha virt. eigenvalues -- 2.57895 2.60106 2.60697 2.61638 2.62634 Alpha virt. eigenvalues -- 2.64824 2.66321 2.68969 2.69780 2.70975 Alpha virt. eigenvalues -- 2.72370 2.73393 2.73967 2.75015 2.77195 Alpha virt. eigenvalues -- 2.79428 2.81409 2.81919 2.82247 2.82532 Alpha virt. eigenvalues -- 2.84361 2.85050 2.86028 2.87601 2.88919 Alpha virt. eigenvalues -- 2.90735 2.91143 2.92030 2.93281 2.94405 Alpha virt. eigenvalues -- 2.97254 2.98194 2.99741 3.00954 3.02027 Alpha virt. eigenvalues -- 3.03177 3.07388 3.09461 3.10759 3.15181 Alpha virt. eigenvalues -- 3.66032 3.67091 3.75740 3.78451 3.84697 Alpha virt. eigenvalues -- 3.86041 3.88203 3.88786 3.90430 3.92484 Alpha virt. eigenvalues -- 3.95611 3.98481 4.03915 4.04607 4.10697 Alpha virt. eigenvalues -- 4.11902 4.16226 4.19419 4.19580 4.20237 Alpha virt. eigenvalues -- 4.21096 4.22068 4.25845 4.28814 4.30669 Alpha virt. eigenvalues -- 4.34877 4.37062 4.38127 4.42346 4.45384 Alpha virt. eigenvalues -- 4.47007 4.50144 4.52317 4.59127 4.60873 Alpha virt. eigenvalues -- 4.63412 4.65108 4.78852 4.84530 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.290939 2 C 0.406441 3 C 0.019755 4 C 0.094770 5 C -0.200856 6 H 0.156439 7 H 0.169266 8 H 0.170070 9 H 0.201837 10 O -0.533755 11 O -0.541989 12 O -0.641935 13 H 0.440568 14 O -0.622146 15 H 0.407103 16 C 0.609138 17 O -0.418277 18 O -0.470656 19 C -0.239116 20 H 0.203618 21 H 0.180545 22 H 0.179050 23 C 0.069440 24 C 0.398616 25 C 0.037326 26 C 0.138404 27 C 0.044800 28 H 0.215457 29 H 0.145017 30 H 0.173380 31 H 0.175156 32 H 0.160041 33 O -0.534643 34 O -0.547387 35 O -0.666409 36 H 0.446821 37 O -0.625227 38 H 0.417733 39 C 0.641277 40 O -0.428967 41 O -0.507371 42 C -0.243823 43 H 0.186285 44 H 0.201799 45 H 0.201482 46 C -0.018092 47 C 0.313397 48 C 0.069842 49 C 0.094358 50 C 0.108631 51 H 0.209464 52 H 0.164444 53 H 0.177420 54 H 0.202421 55 H 0.161948 56 O -0.508981 57 O -0.626137 58 H 0.419069 59 O -0.636127 60 H 0.428471 61 O -0.643590 62 H 0.423670 63 C 0.670252 64 O -0.428260 65 O -0.503188 66 C -0.223947 67 H 0.186711 68 H 0.171831 69 H 0.193450 70 K 0.632926 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.290939 2 C 0.608278 3 C 0.176194 4 C 0.264036 5 C -0.030786 10 O -0.533755 11 O -0.541989 12 O -0.201367 14 O -0.215043 16 C 0.609138 17 O -0.418277 18 O -0.470656 19 C 0.324098 23 C 0.284897 24 C 0.558658 25 C 0.182343 26 C 0.311784 27 C 0.219956 33 O -0.534643 34 O -0.547387 35 O -0.219587 37 O -0.207494 39 C 0.641277 40 O -0.428967 41 O -0.507371 42 C 0.345742 46 C 0.191372 47 C 0.475345 48 C 0.234286 49 C 0.271778 50 C 0.311052 56 O -0.508981 57 O -0.207068 59 O -0.207656 61 O -0.219919 63 C 0.670252 64 O -0.428260 65 O -0.503188 66 C 0.328046 70 K 0.632926 APT charges: 1 1 C 0.426849 2 C 0.905215 3 C 0.289828 4 C 0.557587 5 C -0.281466 6 H -0.028973 7 H -0.064955 8 H 0.046455 9 H -0.004732 10 O -0.802558 11 O -0.884130 12 O -0.618273 13 H 0.346044 14 O -0.607854 15 H 0.275192 16 C 1.362950 17 O -0.862835 18 O -0.882100 19 C 0.456619 20 H 0.013200 21 H -0.009583 22 H 0.000666 23 C 0.353178 24 C 0.978174 25 C 0.314475 26 C 0.439807 27 C 0.464594 28 H 0.021012 29 H -0.059956 30 H -0.050405 31 H -0.043471 32 H -0.080529 33 O -0.783311 34 O -0.892964 35 O -0.703916 36 H 0.430289 37 O -0.593828 38 H 0.258586 39 C 1.100018 40 O -0.850556 41 O -0.765487 42 C 0.488678 43 H -0.012930 44 H 0.003419 45 H 0.022609 46 C 0.278881 47 C 0.878833 48 C 0.375161 49 C 0.383934 50 C 0.431509 51 H 0.023633 52 H -0.061387 53 H -0.020417 54 H 0.031714 55 H -0.056792 56 O -0.798768 57 O -0.678117 58 H 0.286293 59 O -0.615345 60 H 0.308492 61 O -0.664648 62 H 0.308277 63 C 1.275911 64 O -0.861744 65 O -0.929447 66 C 0.503548 67 H -0.003827 68 H -0.010779 69 H 0.000782 70 K 0.943680 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.426849 2 C 0.900483 3 C 0.260855 4 C 0.492632 5 C -0.235011 10 O -0.802558 11 O -0.884130 12 O -0.272229 14 O -0.332662 16 C 1.362950 17 O -0.862835 18 O -0.882100 19 C 0.460902 23 C 0.374190 24 C 0.897645 25 C 0.254518 26 C 0.389402 27 C 0.421122 33 O -0.783311 34 O -0.892964 35 O -0.273627 37 O -0.335243 39 C 1.100018 40 O -0.850556 41 O -0.765487 42 C 0.501776 46 C 0.302514 47 C 0.822041 48 C 0.313773 49 C 0.363517 50 C 0.463222 56 O -0.798768 57 O -0.391824 59 O -0.306853 61 O -0.356372 63 C 1.275911 64 O -0.861744 65 O -0.929447 66 C 0.489725 70 K 0.943680 Electronic spatial extent (au): = 22734.4169 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1748 Y= -0.8344 Z= 0.6241 Tot= 1.5703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.9820 YY= -214.1406 ZZ= -186.7270 XY= 12.0011 XZ= 11.8485 YZ= -6.4941 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 64.3012 YY= -45.8574 ZZ= -18.4438 XY= 12.0011 XZ= 11.8485 YZ= -6.4941 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.0240 YYY= 1.1553 ZZZ= -91.2975 XYY= -3.9013 XXY= 59.4738 XXZ= 288.0002 XZZ= -82.0535 YZZ= 45.5386 YYZ= 5.0738 XYZ= 35.7483 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12572.1267 YYYY= -2933.1259 ZZZZ= -4836.0026 XXXY= 326.7881 XXXZ= 231.9053 YYYX= 212.9073 YYYZ= -701.8305 ZZZX= 281.7597 ZZZY= -859.2123 XXYY= -3571.5554 XXZZ= -3093.0624 YYZZ= -1529.6819 XXYZ= -99.4713 YYXZ= 199.9781 ZZXY= 139.3931 N-N= 5.885751000728D+03 E-N=-1.825383056783D+04 KE= 2.752190606256D+03 Exact polarizability: 331.863 3.619 235.786 3.404 16.187 279.228 Approx polarizability: 430.045 4.641 355.883 11.992 16.307 392.264 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Oct 23 04:17:58 2014, MaxMem= 1048576000 cpu: 6.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu Oct 23 04:17:59 2014, MaxMem= 1048576000 cpu: 5.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 23 04:17:59 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 Thu Oct 23 04:28:12 2014, MaxMem= 1048576000 cpu: 4890.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole =-4.62203588D-01-3.28271610D-01 2.45535629D-01 Polarizability= 3.31862529D+02 3.61946017D+00 2.35786036D+02 3.40448837D+00 1.61872047D+01 2.79227778D+02 Full mass-weighted force constant matrix: Low frequencies --- -7.7557 -2.7948 -2.0856 -0.0016 -0.0011 0.0017 Low frequencies --- 14.3945 21.6002 23.0743 Diagonal vibrational polarizability: 384.8569043 226.1927003 253.9182450 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 -- 14.2611 21.4789 23.0548 Red. masses -- 6.1513 6.7402 6.7974 Frc consts -- 0.0007 0.0018 0.0021 IR Inten -- 0.2246 0.2637 0.7509 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.02 0.09 0.00 0.03 -0.02 -0.02 -0.01 2 6 -0.01 -0.01 -0.02 0.01 0.01 -0.02 -0.02 0.04 -0.05 3 6 -0.01 0.01 0.01 0.00 0.04 0.02 0.05 0.14 -0.03 4 6 -0.01 0.00 0.02 0.02 0.06 0.07 0.02 0.18 -0.07 5 6 0.01 -0.03 0.03 0.08 0.04 0.07 0.01 0.09 -0.04 6 1 -0.02 0.03 0.00 -0.05 0.05 0.02 0.05 0.20 -0.06 7 1 -0.01 0.01 0.04 0.02 0.08 0.10 0.08 0.25 -0.05 8 1 0.02 -0.03 0.05 0.11 0.05 0.10 0.02 0.10 -0.02 9 1 0.00 -0.01 -0.04 0.00 0.02 -0.03 -0.08 0.06 -0.12 10 8 0.00 -0.04 0.00 0.06 -0.01 -0.02 -0.04 -0.04 -0.01 11 8 -0.01 0.01 -0.02 -0.01 0.01 -0.07 -0.01 0.01 0.00 12 8 -0.01 0.01 0.03 0.03 0.03 0.01 0.13 0.12 0.06 13 1 -0.02 0.02 0.02 -0.01 0.01 -0.04 0.09 0.12 0.01 14 8 -0.01 0.01 0.00 -0.01 0.08 0.07 -0.05 0.22 -0.17 15 1 0.00 0.00 0.01 0.01 0.09 0.10 -0.06 0.24 -0.19 16 6 0.03 -0.08 0.03 0.15 -0.03 0.03 -0.01 -0.11 0.05 17 8 0.04 -0.10 0.04 0.20 -0.06 0.07 -0.03 -0.17 0.05 18 8 0.03 -0.07 0.03 0.14 -0.02 -0.01 0.01 -0.14 0.11 19 6 0.04 -0.11 0.03 0.21 -0.07 0.08 -0.06 -0.15 -0.04 20 1 0.05 -0.14 0.03 0.25 -0.10 0.08 -0.10 -0.22 -0.04 21 1 0.04 -0.10 0.05 0.20 -0.07 0.13 -0.04 -0.10 -0.03 22 1 0.04 -0.10 0.01 0.20 -0.06 0.06 -0.08 -0.12 -0.09 23 6 0.00 0.04 -0.01 -0.01 -0.03 -0.06 0.01 -0.04 0.02 24 6 -0.02 0.01 -0.01 -0.03 0.02 -0.04 0.00 0.00 0.04 25 6 -0.01 0.02 -0.03 -0.02 0.01 -0.01 -0.02 -0.01 0.08 26 6 0.00 0.02 -0.05 -0.01 -0.01 -0.02 -0.02 -0.01 0.08 27 6 0.00 0.02 -0.03 -0.01 -0.02 -0.05 0.00 -0.02 0.03 28 1 0.01 0.05 -0.01 -0.01 -0.04 -0.05 0.02 -0.06 0.04 29 1 -0.02 0.01 -0.03 -0.03 0.03 0.01 -0.03 0.02 0.09 30 1 0.01 0.03 -0.06 0.00 -0.02 -0.01 -0.02 -0.04 0.10 31 1 0.00 0.03 -0.04 -0.01 -0.03 -0.04 0.01 -0.04 0.02 32 1 -0.03 -0.01 -0.01 -0.05 0.04 -0.06 0.01 0.03 0.04 33 8 -0.01 0.03 0.00 0.00 -0.01 -0.07 0.00 -0.02 0.02 34 8 -0.03 0.03 0.02 -0.04 0.02 -0.01 0.01 0.00 0.02 35 8 0.01 0.03 -0.02 -0.01 -0.02 0.01 -0.02 -0.04 0.09 36 1 0.00 -0.02 0.02 -0.01 0.01 0.02 -0.02 -0.02 0.08 37 8 -0.01 -0.01 -0.07 -0.03 0.01 -0.02 -0.03 0.04 0.08 38 1 -0.01 -0.01 -0.08 -0.02 0.01 0.00 -0.04 0.04 0.12 39 6 0.00 0.04 0.00 -0.01 -0.05 -0.08 0.02 -0.06 -0.01 40 8 0.02 0.07 0.00 -0.01 -0.08 -0.08 0.02 -0.10 -0.01 41 8 -0.02 0.03 0.01 -0.01 -0.04 -0.11 0.04 -0.04 -0.05 42 6 0.03 0.07 0.00 -0.02 -0.10 -0.10 0.03 -0.12 -0.04 43 1 0.02 0.06 -0.01 -0.02 -0.10 -0.10 0.03 -0.10 -0.05 44 1 0.02 0.08 0.03 -0.02 -0.09 -0.12 0.04 -0.12 -0.06 45 1 0.04 0.09 0.00 -0.02 -0.12 -0.09 0.03 -0.15 -0.03 46 6 0.00 0.01 -0.04 -0.05 0.01 0.03 0.00 0.02 -0.02 47 6 -0.04 -0.05 0.10 -0.05 0.02 0.06 0.02 0.05 -0.06 48 6 0.01 -0.12 0.10 -0.02 0.03 0.06 -0.01 0.03 -0.05 49 6 0.00 -0.08 0.07 -0.02 0.03 0.03 -0.01 0.00 -0.01 50 6 0.00 -0.03 0.00 -0.03 0.03 0.01 -0.01 0.00 0.00 51 1 0.04 -0.04 -0.07 -0.04 0.02 0.06 -0.02 0.02 -0.03 52 1 -0.01 -0.16 0.17 -0.01 0.03 0.06 -0.01 0.04 -0.06 53 1 0.04 -0.12 0.07 0.00 0.03 0.03 -0.04 -0.02 0.00 54 1 0.03 -0.07 -0.04 -0.01 0.03 0.00 -0.02 -0.01 0.00 55 1 -0.10 -0.04 0.15 -0.05 0.01 0.06 0.05 0.07 -0.05 56 8 -0.05 0.04 0.03 -0.07 0.00 0.04 0.03 0.04 -0.03 57 8 0.00 -0.08 0.08 -0.06 0.02 0.09 0.00 0.08 -0.10 58 1 -0.04 -0.05 0.09 -0.07 0.02 0.10 0.02 0.10 -0.11 59 8 0.08 -0.16 0.05 -0.01 0.04 0.07 -0.05 0.02 -0.07 60 1 0.08 -0.17 0.05 -0.02 0.04 0.09 -0.05 0.04 -0.09 61 8 -0.06 -0.06 0.12 -0.02 0.03 0.03 0.02 0.01 0.02 62 1 -0.13 -0.02 0.09 -0.03 0.03 0.03 0.05 0.02 0.03 63 6 0.01 0.09 -0.11 -0.07 0.00 0.01 0.01 0.01 0.00 64 8 0.02 0.20 -0.16 -0.13 -0.05 0.05 0.02 0.02 -0.01 65 8 0.00 0.06 -0.11 -0.04 0.04 -0.04 -0.01 -0.01 0.02 66 6 0.03 0.23 -0.18 -0.16 -0.09 0.13 0.03 0.05 -0.04 67 1 0.01 0.27 -0.09 -0.19 -0.12 0.10 0.06 0.06 -0.04 68 1 0.03 0.13 -0.20 -0.11 -0.05 0.18 0.01 0.05 -0.06 69 1 0.05 0.30 -0.26 -0.19 -0.13 0.17 0.04 0.05 -0.05 70 19 -0.02 0.01 0.00 -0.01 0.04 -0.11 -0.02 -0.03 0.06 4 5 6 A A A Frequencies -- 31.7879 39.1333 46.0287 Red. masses -- 5.0580 6.2475 6.3280 Frc consts -- 0.0030 0.0056 0.0079 IR Inten -- 1.3990 0.6702 2.4595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.01 0.03 0.04 0.02 0.00 -0.03 2 6 -0.02 -0.02 0.01 0.00 0.02 0.05 -0.03 -0.01 -0.05 3 6 -0.03 -0.03 0.02 0.01 0.02 0.04 -0.05 -0.02 -0.03 4 6 -0.02 -0.03 0.04 0.01 0.02 0.03 -0.03 -0.01 0.01 5 6 -0.01 -0.01 0.03 0.00 0.02 0.03 0.01 0.01 0.00 6 1 -0.05 -0.04 0.02 0.02 0.01 0.04 -0.07 -0.03 -0.02 7 1 -0.04 -0.04 0.04 0.02 0.03 0.02 -0.04 -0.01 0.02 8 1 0.00 -0.01 0.03 -0.01 0.01 0.03 0.03 0.02 0.01 9 1 0.00 -0.02 0.01 -0.01 0.02 0.07 -0.01 -0.02 -0.05 10 8 -0.01 -0.01 0.01 0.01 0.04 0.04 0.00 -0.02 -0.05 11 8 -0.02 0.00 -0.01 0.01 -0.01 0.05 -0.04 0.00 -0.07 12 8 -0.04 -0.03 -0.01 0.02 0.01 0.04 -0.05 -0.02 -0.06 13 1 -0.03 -0.04 0.00 0.00 0.01 0.01 -0.03 -0.04 -0.03 14 8 -0.02 -0.03 0.06 0.00 0.03 0.03 -0.03 -0.01 0.04 15 1 -0.01 -0.03 0.07 -0.01 0.03 0.01 -0.02 0.00 0.06 16 6 0.01 0.00 0.00 -0.02 0.03 0.05 0.06 0.00 -0.04 17 8 0.03 0.00 0.01 -0.03 0.02 0.04 0.09 0.00 -0.02 18 8 0.01 0.00 -0.01 -0.03 0.05 0.05 0.06 -0.01 -0.07 19 6 0.03 0.00 0.03 -0.02 0.01 0.03 0.09 0.00 0.01 20 1 0.04 0.01 0.03 -0.03 0.00 0.03 0.12 0.01 0.01 21 1 0.03 0.00 0.04 -0.03 0.00 0.03 0.09 0.00 0.03 22 1 0.02 0.00 0.04 -0.01 0.01 0.03 0.08 0.00 0.01 23 6 0.00 0.00 0.02 -0.03 -0.05 -0.01 0.01 0.00 -0.01 24 6 -0.03 0.00 0.04 0.03 -0.03 -0.04 -0.04 -0.01 0.01 25 6 -0.03 0.00 0.03 -0.01 -0.03 -0.03 -0.03 -0.01 0.00 26 6 -0.02 0.00 -0.01 -0.03 -0.02 0.03 -0.02 0.00 -0.03 27 6 -0.01 0.01 0.00 -0.03 -0.01 0.04 -0.01 -0.01 -0.05 28 1 0.02 0.00 0.05 -0.06 -0.07 -0.01 0.02 0.00 0.00 29 1 -0.06 0.00 0.04 0.03 -0.03 -0.03 -0.05 -0.01 0.00 30 1 0.00 0.02 -0.02 -0.07 -0.03 0.04 -0.01 -0.01 -0.02 31 1 0.00 0.01 -0.02 -0.06 -0.01 0.06 0.02 -0.01 -0.07 32 1 -0.03 -0.01 0.04 0.07 -0.01 -0.02 -0.06 -0.01 0.00 33 8 -0.03 0.01 0.05 0.01 -0.04 -0.04 -0.02 0.00 0.01 34 8 -0.03 0.00 0.04 0.06 -0.08 -0.09 -0.05 -0.02 0.03 35 8 0.00 0.00 0.06 -0.06 -0.05 -0.06 -0.02 0.00 0.01 36 1 -0.01 -0.02 0.09 -0.03 0.02 -0.14 -0.02 0.02 0.01 37 8 -0.04 -0.02 -0.04 0.00 0.02 0.08 -0.05 0.00 -0.04 38 1 -0.04 -0.02 -0.04 0.00 0.02 0.08 -0.05 0.00 -0.03 39 6 0.05 0.01 0.00 0.00 -0.04 -0.03 0.01 0.00 -0.02 40 8 0.24 0.07 -0.02 0.14 0.00 -0.04 0.00 -0.02 -0.02 41 8 -0.04 -0.02 -0.01 -0.06 -0.06 -0.04 0.03 0.01 -0.03 42 6 0.35 0.10 -0.05 0.22 0.02 -0.06 0.00 -0.02 -0.02 43 1 0.32 0.10 -0.17 0.20 0.02 -0.16 0.00 -0.01 -0.01 44 1 0.33 0.10 0.06 0.21 0.02 0.02 0.01 -0.03 -0.05 45 1 0.48 0.14 -0.05 0.32 0.05 -0.06 -0.02 -0.04 -0.02 46 6 -0.02 0.00 -0.01 -0.03 -0.01 -0.02 -0.03 -0.02 0.09 47 6 0.01 0.04 -0.07 -0.03 -0.03 0.04 -0.02 -0.01 0.00 48 6 -0.05 -0.01 -0.05 0.05 0.06 0.02 -0.06 0.05 -0.01 49 6 -0.05 -0.04 0.02 0.06 0.07 -0.10 -0.06 0.05 0.01 50 6 -0.03 -0.02 0.02 0.02 0.00 -0.06 -0.05 0.02 0.07 51 1 -0.04 0.00 -0.04 -0.01 0.00 0.02 -0.04 -0.01 0.10 52 1 -0.05 -0.01 -0.05 0.06 0.08 0.01 -0.06 0.08 -0.07 53 1 -0.08 -0.09 0.03 0.12 0.17 -0.11 -0.09 0.07 0.01 54 1 -0.03 -0.03 0.01 -0.01 0.01 -0.04 -0.06 0.06 0.10 55 1 0.05 0.07 -0.05 -0.08 -0.06 0.01 0.00 -0.04 -0.05 56 8 0.02 0.02 -0.03 -0.05 -0.03 0.00 -0.01 -0.05 0.04 57 8 -0.02 0.08 -0.13 -0.01 -0.06 0.15 -0.02 -0.02 0.01 58 1 0.01 0.11 -0.15 -0.06 -0.11 0.17 0.00 -0.06 0.00 59 8 -0.10 -0.03 -0.10 0.09 0.11 0.10 -0.09 0.09 0.04 60 1 -0.10 0.00 -0.14 0.08 0.08 0.16 -0.08 0.08 0.03 61 8 -0.02 -0.02 0.08 0.05 0.03 -0.23 -0.03 0.03 -0.02 62 1 0.01 0.01 0.09 0.05 -0.05 -0.22 0.00 0.01 -0.01 63 6 -0.01 0.00 0.00 -0.05 -0.04 -0.03 0.02 -0.03 0.16 64 8 -0.01 -0.03 0.01 -0.04 0.03 -0.07 0.16 0.09 0.07 65 8 0.00 0.02 -0.01 -0.08 -0.13 0.01 -0.05 -0.11 0.29 66 6 -0.02 -0.04 0.03 -0.03 0.10 -0.11 0.23 0.17 -0.13 67 1 -0.01 -0.06 -0.01 0.00 0.14 -0.05 0.31 0.23 -0.06 68 1 -0.01 -0.01 0.04 -0.05 0.05 -0.15 0.12 0.09 -0.25 69 1 -0.03 -0.07 0.06 -0.02 0.15 -0.18 0.32 0.25 -0.22 70 19 -0.01 0.00 -0.01 -0.07 -0.01 0.02 0.04 -0.04 -0.04 7 8 9 A A A Frequencies -- 51.5834 55.4930 65.4847 Red. masses -- 5.3919 6.7485 7.2892 Frc consts -- 0.0085 0.0122 0.0184 IR Inten -- 3.0839 5.0277 0.5400 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.02 0.04 0.05 0.01 -0.03 -0.02 -0.05 2 6 -0.01 -0.05 0.00 0.05 0.02 0.03 -0.08 -0.03 -0.08 3 6 0.02 0.01 0.02 0.07 0.02 0.01 -0.10 -0.02 -0.05 4 6 0.02 0.04 0.01 0.06 0.03 -0.01 -0.08 0.03 -0.01 5 6 0.04 0.04 0.01 0.04 0.03 -0.01 -0.03 0.04 -0.02 6 1 0.02 0.05 0.00 0.08 0.02 0.01 -0.13 -0.02 -0.04 7 1 0.04 0.06 0.01 0.08 0.04 -0.02 -0.07 0.03 -0.01 8 1 0.08 0.11 -0.01 0.03 0.02 -0.01 0.01 0.10 -0.02 9 1 -0.03 -0.05 -0.06 0.02 0.03 0.06 -0.06 -0.04 -0.12 10 8 -0.03 -0.13 0.03 0.05 0.06 0.02 -0.08 -0.10 -0.05 11 8 0.00 -0.06 0.02 0.06 -0.03 0.04 -0.08 0.02 -0.08 12 8 0.07 0.00 0.07 0.08 0.02 0.02 -0.08 -0.02 -0.08 13 1 0.04 0.01 0.04 0.07 0.03 0.00 -0.04 -0.05 -0.03 14 8 -0.01 0.06 0.01 0.05 0.04 -0.02 -0.11 0.04 0.02 15 1 -0.01 0.08 0.02 0.04 0.05 -0.04 -0.09 0.06 0.05 16 6 0.07 -0.06 0.01 0.01 0.07 0.01 0.05 -0.05 -0.06 17 8 0.03 0.12 -0.04 0.01 0.04 0.01 0.11 -0.04 -0.02 18 8 0.16 -0.22 0.04 -0.01 0.11 0.00 0.07 -0.08 -0.11 19 6 -0.13 0.33 -0.03 0.05 -0.02 0.01 0.08 0.01 0.00 20 1 -0.19 0.37 -0.03 0.06 -0.01 0.01 0.10 0.01 0.00 21 1 -0.03 0.48 -0.09 0.02 -0.06 0.01 0.10 0.05 0.02 22 1 -0.28 0.29 0.01 0.09 -0.01 0.01 0.03 0.01 0.00 23 6 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.03 -0.01 0.06 24 6 -0.01 -0.02 -0.01 0.00 -0.06 -0.01 0.03 -0.03 0.07 25 6 0.02 -0.02 -0.05 -0.04 -0.06 0.00 0.00 -0.02 0.07 26 6 0.02 -0.03 -0.06 -0.01 -0.04 -0.09 -0.02 0.01 0.11 27 6 0.00 -0.02 -0.01 0.01 0.00 -0.02 0.01 -0.02 0.01 28 1 -0.01 0.01 -0.01 -0.01 -0.01 -0.04 0.04 0.01 0.05 29 1 0.03 -0.04 -0.06 -0.10 -0.06 0.02 0.02 -0.03 0.06 30 1 0.04 0.00 -0.08 0.04 0.03 -0.15 -0.07 -0.07 0.18 31 1 -0.01 -0.01 -0.01 -0.02 0.05 0.00 0.08 -0.06 -0.04 32 1 -0.01 -0.06 -0.01 0.01 -0.03 -0.01 0.08 -0.01 0.10 33 8 -0.02 0.00 0.01 0.04 -0.06 -0.01 0.00 -0.02 0.08 34 8 -0.02 0.00 0.00 0.01 -0.12 -0.02 0.07 -0.07 0.00 35 8 0.03 0.02 -0.06 0.02 -0.09 0.06 -0.04 -0.03 0.04 36 1 0.03 0.01 -0.04 0.00 -0.07 0.10 -0.03 -0.01 -0.01 37 8 0.03 -0.08 -0.07 -0.07 -0.14 -0.18 -0.01 0.14 0.18 38 1 0.05 -0.08 -0.10 -0.06 -0.15 -0.24 -0.05 0.15 0.25 39 6 -0.02 0.00 0.00 0.02 0.02 0.04 0.05 0.03 0.11 40 8 0.00 0.02 0.00 -0.06 0.05 0.04 -0.03 0.07 0.10 41 8 -0.03 0.00 0.01 0.08 0.02 0.08 0.13 0.04 0.15 42 6 0.00 0.03 0.01 -0.08 0.09 0.09 0.00 0.15 0.17 43 1 0.00 0.02 0.00 -0.06 0.11 0.16 0.02 0.22 0.24 44 1 0.00 0.03 0.03 -0.05 0.07 0.09 0.08 0.10 0.17 45 1 0.02 0.04 0.01 -0.15 0.11 0.08 -0.09 0.17 0.15 46 6 -0.02 0.01 0.00 -0.05 -0.05 0.00 0.01 -0.01 -0.03 47 6 -0.02 0.03 0.01 0.02 0.10 0.01 0.03 0.03 0.01 48 6 -0.01 0.03 0.01 0.02 0.02 0.02 0.05 0.02 0.01 49 6 -0.01 0.02 0.00 0.05 -0.07 0.04 0.06 0.00 -0.03 50 6 -0.02 0.01 0.00 0.01 -0.09 0.01 0.03 -0.03 -0.01 51 1 -0.02 0.01 0.00 -0.09 -0.03 -0.01 -0.01 0.00 -0.03 52 1 -0.01 0.03 0.01 0.06 0.05 0.04 0.06 0.03 0.02 53 1 0.00 0.02 0.00 0.05 -0.10 0.04 0.08 0.04 -0.03 54 1 -0.02 0.01 0.00 0.01 -0.12 -0.01 0.00 -0.06 -0.01 55 1 -0.02 0.03 0.01 0.11 0.15 0.04 0.03 0.04 0.02 56 8 -0.02 0.02 0.01 0.00 0.01 0.01 0.02 0.02 -0.01 57 8 -0.03 0.03 0.02 -0.07 0.19 -0.05 0.01 0.05 0.01 58 1 -0.03 0.04 0.02 -0.05 0.25 -0.06 0.00 0.06 0.02 59 8 -0.02 0.03 0.01 -0.06 -0.01 -0.03 0.05 0.02 0.00 60 1 -0.02 0.03 0.02 -0.09 0.06 -0.05 0.03 0.04 0.02 61 8 0.00 0.02 0.00 0.09 -0.06 0.07 0.07 -0.02 -0.09 62 1 -0.02 0.01 -0.01 0.11 -0.06 0.07 0.09 -0.06 -0.07 63 6 -0.02 0.02 -0.01 -0.08 -0.09 0.00 -0.02 -0.03 -0.05 64 8 -0.03 0.03 -0.01 -0.09 -0.02 -0.03 -0.07 -0.02 -0.04 65 8 -0.02 0.02 -0.01 -0.10 -0.18 0.02 -0.02 -0.06 -0.08 66 6 -0.03 0.02 0.00 -0.08 0.10 -0.09 -0.08 0.02 -0.01 67 1 -0.04 0.03 0.01 0.01 0.15 -0.04 -0.07 0.02 0.00 68 1 -0.03 0.02 0.01 -0.12 0.11 -0.12 -0.07 0.03 0.01 69 1 -0.04 0.03 0.00 -0.11 0.13 -0.13 -0.12 0.01 -0.01 70 19 0.01 -0.09 0.01 -0.05 0.04 -0.01 0.00 -0.03 -0.10 10 11 12 A A A Frequencies -- 76.9180 87.1639 90.0136 Red. masses -- 6.3730 7.8494 9.6906 Frc consts -- 0.0222 0.0351 0.0463 IR Inten -- 4.3076 3.0649 9.1730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.09 0.10 -0.03 -0.03 0.07 -0.01 2 6 -0.01 -0.05 0.04 0.06 0.05 -0.01 -0.06 0.02 -0.01 3 6 0.07 0.01 0.00 0.02 -0.03 -0.04 -0.08 0.02 -0.01 4 6 0.03 0.07 -0.06 0.05 -0.02 0.01 -0.07 0.06 0.02 5 6 0.01 0.06 -0.05 0.07 0.03 -0.02 -0.04 0.09 0.00 6 1 0.09 0.03 -0.01 -0.01 -0.11 0.00 -0.10 0.00 0.00 7 1 0.10 0.11 -0.08 0.01 -0.06 0.00 -0.05 0.07 0.01 8 1 0.03 0.12 -0.08 0.04 -0.04 0.01 -0.01 0.11 0.01 9 1 -0.06 -0.04 0.02 0.05 0.06 0.11 -0.06 0.02 0.00 10 8 -0.04 -0.06 0.04 0.13 0.18 -0.07 -0.05 0.04 -0.02 11 8 0.02 -0.12 0.10 0.03 0.00 -0.08 -0.06 0.01 -0.02 12 8 0.13 -0.01 0.06 -0.02 -0.03 -0.15 -0.08 0.01 -0.04 13 1 0.10 -0.01 0.02 0.07 -0.07 -0.04 -0.05 0.00 0.00 14 8 -0.04 0.10 -0.10 0.07 -0.03 0.10 -0.12 0.08 0.06 15 1 -0.06 0.14 -0.13 0.05 -0.01 0.06 -0.13 0.14 0.04 16 6 -0.01 0.07 -0.06 0.04 0.02 0.03 -0.02 0.09 -0.03 17 8 0.04 0.03 -0.02 -0.03 -0.02 0.00 0.01 0.06 -0.01 18 8 -0.06 0.16 -0.13 0.06 0.00 0.14 -0.04 0.13 -0.06 19 6 0.15 -0.10 0.03 -0.05 -0.03 -0.09 0.12 -0.07 0.06 20 1 0.19 -0.06 0.04 -0.09 -0.09 -0.10 0.20 -0.05 0.06 21 1 0.08 -0.23 0.03 -0.03 0.00 -0.10 0.05 -0.18 0.10 22 1 0.26 -0.11 0.06 -0.04 0.00 -0.14 0.21 -0.06 0.06 23 6 -0.03 -0.04 0.05 0.00 -0.10 -0.09 -0.02 0.05 -0.01 24 6 -0.01 -0.07 0.02 -0.01 -0.06 -0.06 0.02 0.03 -0.03 25 6 0.07 -0.06 -0.07 0.01 -0.07 -0.02 0.02 0.04 -0.07 26 6 0.05 -0.08 -0.01 -0.02 -0.05 0.04 0.01 0.04 -0.04 27 6 0.00 -0.07 0.04 0.00 -0.06 -0.04 -0.02 0.03 -0.02 28 1 -0.01 -0.02 0.04 -0.04 -0.10 -0.12 -0.01 0.05 0.01 29 1 0.14 -0.11 -0.12 0.02 -0.05 -0.01 0.03 0.02 -0.08 30 1 0.03 -0.06 -0.03 -0.08 -0.12 0.10 0.00 0.04 -0.05 31 1 -0.02 -0.06 0.06 -0.01 -0.09 -0.02 -0.01 0.03 -0.03 32 1 -0.04 -0.17 0.02 -0.08 -0.05 -0.12 0.04 -0.01 -0.01 33 8 -0.05 -0.04 0.06 0.06 -0.12 -0.12 -0.03 0.06 0.00 34 8 -0.04 0.03 0.07 -0.06 0.02 0.02 0.03 0.00 -0.04 35 8 0.03 0.05 -0.13 -0.03 -0.10 -0.04 0.03 0.08 -0.07 36 1 0.04 0.01 -0.15 -0.02 -0.06 -0.07 0.02 0.02 -0.04 37 8 0.10 -0.11 0.02 0.00 0.08 0.11 0.04 0.02 -0.02 38 1 0.11 -0.12 -0.02 -0.03 0.09 0.18 0.03 0.02 -0.05 39 6 -0.02 -0.03 0.07 0.02 -0.04 -0.02 -0.04 0.02 -0.04 40 8 0.00 0.01 0.06 -0.06 0.04 -0.03 0.03 0.00 -0.03 41 8 -0.01 -0.03 0.09 0.13 -0.04 0.05 -0.13 0.00 -0.06 42 6 0.05 0.06 0.08 0.02 0.17 0.06 -0.04 -0.07 -0.08 43 1 0.05 0.08 0.06 0.07 0.32 0.17 -0.08 -0.21 -0.16 44 1 0.07 0.04 0.14 0.18 0.07 0.06 -0.17 0.00 -0.04 45 1 0.06 0.10 0.07 -0.13 0.20 0.04 0.09 -0.06 -0.07 46 6 -0.03 0.03 0.00 -0.04 0.02 0.01 0.03 0.00 -0.01 47 6 -0.06 -0.03 -0.02 -0.06 0.01 0.00 0.06 0.08 0.06 48 6 -0.07 0.01 -0.02 -0.07 0.01 0.00 0.09 -0.03 0.07 49 6 -0.08 0.04 -0.02 -0.08 0.02 0.00 0.09 -0.04 0.05 50 6 -0.06 0.03 0.03 -0.06 0.02 0.02 0.06 -0.02 -0.02 51 1 -0.02 0.01 -0.02 -0.04 0.00 0.00 0.03 0.01 0.00 52 1 -0.09 0.01 -0.05 -0.08 0.01 -0.01 0.09 -0.05 0.14 53 1 -0.10 0.07 -0.02 -0.08 0.03 0.00 0.13 -0.06 0.05 54 1 -0.10 0.03 0.05 -0.06 0.03 0.03 0.10 -0.03 -0.05 55 1 -0.09 -0.05 -0.04 -0.05 0.01 -0.01 0.13 0.15 0.12 56 8 -0.03 0.02 0.00 -0.05 0.02 0.01 0.02 0.02 0.02 57 8 -0.01 -0.07 -0.01 -0.06 0.02 -0.02 -0.03 0.18 0.01 58 1 -0.01 -0.10 -0.01 -0.05 0.02 -0.02 -0.02 0.24 0.00 59 8 -0.06 0.03 0.00 -0.08 0.01 -0.01 0.10 -0.08 -0.01 60 1 -0.05 0.00 0.00 -0.08 0.01 -0.02 0.08 -0.04 0.00 61 8 -0.08 0.03 -0.05 -0.09 0.02 -0.01 0.06 -0.03 0.07 62 1 -0.14 0.01 -0.07 -0.12 0.01 -0.02 0.05 -0.01 0.07 63 6 -0.01 0.07 0.00 -0.02 0.06 -0.01 0.01 -0.03 -0.01 64 8 0.00 0.06 0.00 -0.03 0.08 -0.01 -0.02 -0.06 0.01 65 8 0.01 0.12 -0.02 -0.01 0.10 -0.03 0.01 -0.05 -0.01 66 6 -0.01 -0.01 0.03 -0.04 0.02 0.03 -0.02 0.01 0.01 67 1 -0.06 -0.03 0.01 -0.09 0.00 0.02 0.03 0.03 0.02 68 1 0.02 -0.02 0.05 -0.01 0.00 0.05 -0.03 0.04 0.01 69 1 0.01 -0.02 0.05 -0.03 0.01 0.04 -0.06 0.02 0.00 70 19 0.02 -0.04 -0.03 0.06 -0.12 0.12 0.05 -0.32 0.12 13 14 15 A A A Frequencies -- 95.3490 96.8367 106.0366 Red. masses -- 6.2957 6.3659 5.3827 Frc consts -- 0.0337 0.0352 0.0357 IR Inten -- 2.0689 1.2441 8.3045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.01 0.01 -0.07 0.02 0.01 -0.07 0.02 2 6 -0.01 0.00 -0.02 0.03 0.02 -0.01 0.02 0.04 -0.03 3 6 0.01 0.05 0.01 0.05 0.07 0.02 0.02 0.07 0.01 4 6 -0.01 -0.02 -0.01 0.03 -0.04 0.00 0.02 -0.06 0.01 5 6 -0.04 -0.09 0.02 0.00 -0.12 0.03 -0.01 -0.14 0.05 6 1 0.03 0.11 -0.02 0.08 0.14 -0.02 0.05 0.15 -0.02 7 1 -0.01 0.01 0.02 0.01 -0.02 0.04 -0.04 -0.07 0.07 8 1 -0.04 -0.10 0.03 -0.02 -0.15 0.05 -0.04 -0.18 0.07 9 1 -0.03 0.00 -0.06 0.01 0.02 -0.05 0.02 0.03 -0.08 10 8 -0.02 -0.05 0.00 0.03 -0.03 0.00 0.03 -0.02 -0.01 11 8 0.00 -0.01 0.00 0.03 0.02 -0.02 0.01 0.06 -0.04 12 8 0.01 0.06 0.11 0.04 0.08 0.14 0.00 0.09 0.12 13 1 -0.02 0.10 0.08 -0.03 0.14 0.06 -0.03 0.15 0.08 14 8 0.01 -0.02 -0.12 0.09 -0.05 -0.13 0.13 -0.10 -0.11 15 1 0.01 -0.07 -0.12 0.10 -0.14 -0.11 0.15 -0.22 -0.08 16 6 -0.01 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.00 -0.03 17 8 0.01 0.05 -0.03 0.00 0.05 -0.02 0.00 0.09 -0.04 18 8 -0.03 0.02 -0.10 -0.01 0.00 -0.05 -0.01 0.02 -0.07 19 6 0.06 0.02 0.06 0.02 0.06 0.05 0.08 0.04 0.09 20 1 0.11 0.06 0.06 0.05 0.09 0.05 0.17 0.09 0.10 21 1 0.03 -0.02 0.09 0.01 0.05 0.07 0.03 -0.03 0.14 22 1 0.06 0.01 0.09 0.00 0.04 0.07 0.10 0.02 0.13 23 6 -0.05 -0.06 -0.08 -0.02 -0.02 -0.05 0.05 0.04 0.04 24 6 -0.01 0.06 -0.06 0.01 -0.01 -0.06 -0.01 -0.01 0.06 25 6 -0.07 0.01 0.12 0.05 0.00 -0.07 -0.04 0.00 0.02 26 6 -0.04 -0.01 0.04 0.01 0.00 0.07 -0.04 0.04 -0.01 27 6 -0.03 -0.03 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 28 1 -0.11 -0.08 -0.12 -0.05 -0.02 -0.08 0.09 0.05 0.07 29 1 -0.16 0.13 0.22 0.14 -0.01 -0.10 -0.07 -0.03 0.01 30 1 0.03 0.00 0.04 -0.11 -0.09 0.14 -0.04 0.03 -0.01 31 1 -0.05 -0.06 0.04 -0.01 -0.05 0.03 0.04 0.08 -0.06 32 1 -0.02 0.18 -0.09 -0.04 -0.02 -0.10 0.00 -0.03 0.07 33 8 0.05 -0.05 -0.16 0.04 -0.02 -0.09 -0.02 0.02 0.09 34 8 -0.01 0.04 -0.07 -0.03 0.03 0.00 0.00 -0.04 0.04 35 8 -0.02 -0.17 0.23 -0.01 0.04 -0.14 -0.05 0.00 0.02 36 1 -0.03 -0.04 0.23 0.00 -0.03 -0.15 -0.04 0.00 0.00 37 8 -0.11 -0.04 -0.03 0.11 0.17 0.23 -0.08 0.06 -0.03 38 1 -0.09 -0.03 -0.01 0.08 0.19 0.30 -0.12 0.06 -0.03 39 6 -0.08 -0.03 -0.03 -0.05 -0.01 -0.03 0.09 0.04 0.01 40 8 -0.04 0.08 -0.05 -0.01 0.04 -0.04 0.02 -0.05 0.03 41 8 -0.11 -0.08 0.04 -0.08 -0.04 0.00 0.15 0.08 -0.03 42 6 -0.01 0.17 0.04 0.00 0.08 0.00 0.02 -0.11 -0.03 43 1 -0.04 0.10 -0.03 -0.03 0.01 -0.07 0.08 0.09 0.12 44 1 -0.06 0.18 0.20 -0.05 0.10 0.10 0.18 -0.17 -0.27 45 1 0.09 0.31 0.00 0.09 0.16 -0.02 -0.21 -0.28 0.00 46 6 0.03 0.01 -0.01 -0.01 -0.01 0.02 -0.03 0.00 -0.01 47 6 0.01 -0.01 0.01 0.00 0.03 0.02 -0.03 -0.02 -0.02 48 6 0.03 0.04 0.00 -0.01 -0.07 0.04 -0.04 0.02 -0.02 49 6 0.03 0.03 0.00 -0.02 -0.05 0.05 -0.04 0.01 -0.03 50 6 0.02 0.04 -0.03 0.00 -0.01 0.01 -0.03 -0.02 0.02 51 1 0.05 0.00 0.01 -0.02 0.01 0.04 -0.04 -0.01 -0.03 52 1 0.03 0.06 -0.02 -0.02 -0.10 0.08 -0.03 0.03 -0.05 53 1 0.03 -0.01 0.00 -0.01 -0.07 0.05 -0.04 0.05 -0.03 54 1 0.05 0.06 -0.04 0.04 -0.01 -0.01 -0.07 -0.02 0.03 55 1 0.00 -0.03 -0.02 0.06 0.08 0.07 -0.06 -0.04 -0.04 56 8 0.00 -0.02 -0.01 -0.01 0.00 0.02 -0.01 0.02 0.00 57 8 0.02 -0.02 0.06 -0.06 0.10 -0.06 0.01 -0.06 -0.01 58 1 0.01 -0.06 0.06 -0.03 0.16 -0.07 -0.01 -0.06 -0.01 59 8 0.03 0.07 0.03 0.00 -0.12 -0.05 -0.06 0.04 0.00 60 1 0.04 0.05 0.04 -0.02 -0.09 -0.06 -0.05 0.03 0.00 61 8 0.05 0.05 0.05 -0.07 -0.04 0.08 -0.02 -0.01 -0.08 62 1 0.13 0.08 0.08 -0.16 -0.01 0.04 0.00 -0.04 -0.06 63 6 0.05 0.04 -0.01 -0.03 -0.06 0.05 -0.03 0.01 -0.03 64 8 0.06 0.04 -0.01 -0.02 -0.08 0.06 -0.07 0.04 -0.04 65 8 0.06 0.08 -0.02 -0.05 -0.10 0.10 -0.02 0.00 -0.06 66 6 0.06 -0.05 0.02 0.01 0.05 -0.03 -0.09 0.03 0.01 67 1 0.00 -0.07 0.01 0.11 0.09 -0.01 -0.11 0.02 0.01 68 1 0.09 -0.07 0.04 -0.05 0.07 -0.08 -0.06 0.02 0.03 69 1 0.09 -0.06 0.03 -0.01 0.07 -0.06 -0.10 0.03 0.01 70 19 0.05 -0.06 0.00 -0.03 0.02 -0.05 0.03 -0.09 0.07 16 17 18 A A A Frequencies -- 111.8014 114.9694 117.3953 Red. masses -- 3.6050 1.8584 12.4742 Frc consts -- 0.0265 0.0145 0.1013 IR Inten -- 7.3263 2.5230 19.4975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 -0.01 -0.01 0.01 0.02 -0.07 -0.03 2 6 -0.02 -0.02 0.02 0.00 -0.02 0.02 -0.02 -0.07 -0.06 3 6 -0.02 -0.02 0.02 0.00 -0.02 0.01 -0.04 -0.08 -0.04 4 6 -0.03 -0.01 0.01 0.00 0.01 0.01 -0.03 0.00 -0.02 5 6 -0.03 -0.04 0.03 0.00 0.01 0.01 0.01 -0.06 0.00 6 1 -0.03 -0.02 0.02 -0.01 -0.02 0.02 -0.08 -0.11 -0.02 7 1 0.00 0.03 0.03 0.01 0.02 0.01 0.05 0.11 0.01 8 1 -0.03 -0.05 0.04 0.01 0.02 0.01 0.03 -0.05 0.02 9 1 -0.01 -0.02 0.01 0.00 -0.02 0.01 0.01 -0.08 -0.06 10 8 -0.02 -0.02 0.02 -0.01 -0.02 0.02 0.00 -0.08 -0.05 11 8 -0.02 0.00 0.01 0.00 -0.01 0.01 -0.03 -0.02 -0.08 12 8 -0.01 -0.02 0.01 0.01 -0.02 0.00 -0.03 -0.09 -0.10 13 1 0.01 -0.04 0.04 0.01 -0.03 -0.01 0.12 -0.16 0.06 14 8 -0.07 0.02 -0.04 -0.03 0.02 0.01 -0.19 0.08 -0.09 15 1 -0.07 0.03 -0.03 -0.04 0.04 0.01 -0.23 0.17 -0.15 16 6 -0.02 -0.01 0.01 -0.01 0.00 0.01 0.06 -0.01 -0.09 17 8 -0.02 0.01 0.01 -0.03 0.02 0.00 0.11 0.08 -0.07 18 8 -0.03 -0.01 -0.01 -0.01 0.01 0.01 0.06 -0.02 -0.15 19 6 -0.01 0.01 0.04 0.00 -0.01 0.02 0.15 0.09 0.08 20 1 0.02 0.00 0.04 0.00 0.02 0.02 0.32 0.05 0.07 21 1 -0.02 0.01 0.07 -0.02 -0.05 0.00 0.12 0.12 0.24 22 1 -0.03 0.01 0.03 0.03 -0.02 0.04 0.06 0.11 0.03 23 6 -0.03 -0.02 0.00 -0.02 0.00 -0.02 0.01 -0.04 -0.04 24 6 0.00 -0.03 -0.02 0.00 0.03 -0.02 0.01 0.00 -0.04 25 6 -0.01 -0.03 -0.04 0.01 0.02 0.01 0.03 -0.01 -0.01 26 6 -0.02 -0.01 -0.01 0.02 0.01 0.00 0.03 -0.03 0.00 27 6 -0.03 0.00 0.00 0.00 0.00 0.01 0.02 -0.04 -0.04 28 1 -0.04 -0.03 0.00 -0.03 -0.01 -0.02 0.01 -0.03 -0.05 29 1 0.00 -0.04 -0.05 0.01 0.04 0.02 0.03 0.01 0.00 30 1 -0.04 -0.01 -0.02 0.03 0.01 0.00 0.03 -0.05 0.02 31 1 -0.03 0.00 0.01 -0.01 -0.01 0.02 0.05 -0.08 -0.05 32 1 0.00 -0.04 -0.02 0.00 0.05 -0.03 -0.01 0.01 -0.06 33 8 -0.01 -0.02 -0.01 0.01 0.01 -0.04 0.03 -0.03 -0.06 34 8 0.00 -0.03 -0.02 0.00 0.04 -0.02 0.00 0.02 -0.01 35 8 -0.03 -0.02 -0.06 0.02 0.01 0.02 0.04 -0.02 -0.01 36 1 -0.02 -0.01 -0.07 0.02 0.01 0.04 0.03 -0.02 0.00 37 8 -0.01 -0.02 0.00 0.02 -0.01 0.00 0.05 -0.01 0.02 38 1 0.00 -0.02 -0.01 0.04 -0.01 0.00 0.06 0.01 0.04 39 6 0.00 -0.01 -0.01 -0.01 0.00 -0.02 0.00 -0.03 -0.02 40 8 -0.03 -0.04 -0.01 -0.05 -0.01 -0.02 0.02 -0.01 -0.03 41 8 0.07 0.02 -0.03 0.05 0.02 -0.02 -0.02 -0.05 -0.01 42 6 0.06 -0.01 -0.03 0.05 0.05 -0.02 0.00 -0.01 -0.02 43 1 0.18 0.37 0.20 0.19 0.49 0.29 -0.01 -0.03 -0.01 44 1 0.39 -0.16 -0.31 0.44 -0.14 -0.35 -0.02 0.00 0.00 45 1 -0.30 -0.20 0.00 -0.40 -0.16 0.01 0.00 0.01 -0.02 46 6 0.00 -0.04 0.01 0.01 0.03 -0.01 0.00 0.02 -0.02 47 6 0.00 0.06 0.04 0.01 -0.02 -0.01 0.00 -0.01 -0.02 48 6 0.03 0.00 0.04 0.01 -0.01 -0.01 0.00 0.00 -0.01 49 6 0.03 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 50 6 0.00 -0.02 0.00 0.01 0.02 -0.01 0.00 0.01 -0.02 51 1 0.04 -0.06 0.02 -0.01 0.04 -0.01 -0.03 0.04 -0.03 52 1 0.03 -0.02 0.08 0.00 -0.01 -0.01 0.00 0.00 -0.02 53 1 0.06 0.04 0.00 -0.01 -0.04 0.01 -0.01 -0.04 0.00 54 1 0.01 -0.01 0.00 0.03 0.02 -0.02 0.01 0.00 -0.03 55 1 0.11 0.11 0.07 -0.04 -0.03 -0.01 -0.06 -0.04 -0.01 56 8 -0.04 -0.08 0.02 0.02 0.04 -0.01 0.02 0.06 -0.02 57 8 -0.14 0.19 0.04 0.06 -0.07 -0.01 0.07 -0.08 -0.01 58 1 -0.09 0.21 0.02 0.04 -0.07 0.00 0.04 -0.08 0.00 59 8 0.06 -0.03 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 60 1 0.03 0.00 0.03 0.02 -0.02 -0.01 0.01 -0.01 -0.02 61 8 0.00 -0.02 -0.06 0.00 0.02 0.06 0.01 0.01 0.05 62 1 0.03 -0.05 -0.04 -0.03 0.05 0.05 -0.07 0.04 0.02 63 6 0.04 0.03 0.00 -0.01 -0.02 0.01 -0.03 -0.03 -0.01 64 8 0.08 0.05 -0.02 -0.02 -0.06 0.03 -0.06 -0.07 0.02 65 8 0.05 0.08 0.00 -0.02 -0.03 0.02 -0.03 -0.05 -0.01 66 6 0.08 -0.07 0.01 -0.01 0.03 -0.01 -0.06 0.06 -0.02 67 1 -0.02 -0.11 0.00 0.06 0.05 -0.01 0.04 0.10 -0.01 68 1 0.11 -0.12 0.03 -0.04 0.06 -0.03 -0.10 0.10 -0.05 69 1 0.13 -0.08 0.02 -0.04 0.03 -0.02 -0.10 0.07 -0.05 70 19 0.07 0.07 0.02 -0.03 -0.03 -0.03 -0.06 0.21 0.39 19 20 21 A A A Frequencies -- 121.5591 125.4622 135.9096 Red. masses -- 4.6586 3.3707 6.9078 Frc consts -- 0.0406 0.0313 0.0752 IR Inten -- 1.5718 2.7924 13.5939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.06 0.04 -0.04 0.01 0.05 0.01 -0.01 2 6 -0.02 -0.03 -0.03 0.00 -0.02 -0.01 0.03 0.00 -0.02 3 6 0.04 0.03 -0.02 -0.01 -0.01 0.02 0.02 -0.01 -0.02 4 6 0.03 0.00 -0.04 0.00 0.02 0.04 0.03 0.00 -0.01 5 6 0.02 0.18 -0.11 0.04 0.01 0.03 0.04 -0.01 0.00 6 1 0.07 0.07 -0.05 -0.04 0.00 0.02 0.01 -0.01 -0.02 7 1 -0.07 -0.16 -0.13 0.01 0.05 0.05 0.04 0.02 0.00 8 1 0.10 0.35 -0.21 0.08 0.04 0.05 0.03 -0.05 0.02 9 1 -0.01 -0.04 -0.14 0.01 -0.02 -0.03 0.02 0.00 0.01 10 8 -0.11 -0.17 0.04 0.02 -0.06 0.00 0.06 0.04 -0.04 11 8 0.01 0.01 0.05 -0.01 0.01 -0.04 0.02 -0.01 -0.04 12 8 0.06 0.03 0.05 0.01 -0.01 0.01 0.03 -0.01 -0.03 13 1 0.04 0.05 0.02 0.00 -0.03 0.00 0.01 -0.01 -0.07 14 8 0.21 -0.09 0.17 -0.05 0.04 0.05 0.02 0.01 -0.02 15 1 0.23 -0.13 0.21 -0.04 0.07 0.07 0.00 0.02 -0.06 16 6 0.02 0.01 -0.06 -0.01 -0.01 0.00 0.04 0.01 -0.01 17 8 0.05 -0.04 -0.04 -0.21 0.19 -0.15 0.03 0.03 -0.02 18 8 0.02 0.00 -0.07 0.04 -0.08 0.09 0.04 0.02 0.00 19 6 0.04 -0.06 -0.11 0.07 -0.12 0.01 0.04 0.04 0.02 20 1 -0.13 0.12 -0.08 0.05 0.18 0.05 0.15 -0.08 0.00 21 1 0.05 -0.18 -0.35 -0.09 -0.54 -0.19 0.04 0.11 0.17 22 1 0.21 -0.14 0.06 0.45 -0.23 0.28 -0.05 0.09 -0.09 23 6 -0.02 0.01 0.00 0.01 0.00 -0.01 0.05 0.02 0.01 24 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 25 6 -0.03 0.02 0.02 0.00 0.00 0.00 0.03 0.03 0.04 26 6 -0.02 0.02 0.02 0.00 0.00 0.00 0.05 0.01 0.02 27 6 -0.01 0.02 0.03 0.01 0.00 -0.02 0.05 -0.01 -0.02 28 1 -0.04 0.00 0.00 0.02 0.00 -0.01 0.09 0.05 0.03 29 1 -0.03 0.04 0.04 0.00 0.00 0.00 0.02 0.04 0.04 30 1 -0.02 0.01 0.03 0.00 -0.01 0.01 0.06 -0.02 0.04 31 1 -0.03 0.03 0.04 0.02 -0.01 -0.03 0.07 -0.03 -0.04 32 1 0.00 0.05 0.00 0.00 0.00 0.00 0.02 0.04 0.05 33 8 -0.01 0.02 -0.02 0.01 0.00 0.00 -0.02 0.04 0.05 34 8 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.02 0.00 35 8 -0.03 -0.01 0.03 0.00 -0.01 0.00 0.06 0.05 0.06 36 1 -0.03 0.01 0.02 0.00 0.00 0.01 0.05 0.03 0.09 37 8 -0.03 0.02 0.03 0.00 0.02 0.01 0.04 0.04 0.02 38 1 -0.03 0.02 0.03 0.00 0.03 0.03 0.05 0.05 0.07 39 6 -0.03 0.01 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 40 8 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.03 0.02 0.01 41 8 -0.03 0.01 -0.01 0.03 0.01 0.00 -0.03 -0.01 0.02 42 6 0.02 0.01 -0.02 -0.01 0.00 0.00 -0.03 0.01 0.03 43 1 0.06 0.14 0.06 -0.06 -0.13 -0.09 0.02 0.10 0.19 44 1 0.13 -0.04 -0.12 -0.13 0.05 0.12 0.05 -0.03 -0.11 45 1 -0.11 -0.05 -0.01 0.13 0.07 -0.01 -0.22 -0.07 0.04 46 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.03 -0.01 47 6 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 -0.03 -0.01 48 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 49 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 50 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 51 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.06 -0.04 0.04 52 1 -0.01 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 -0.03 53 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.05 -0.01 54 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.03 55 1 0.01 0.02 0.02 0.01 0.00 0.00 0.02 -0.03 -0.04 56 8 -0.04 -0.03 -0.01 0.00 -0.01 0.00 -0.06 -0.13 -0.03 57 8 -0.06 0.04 0.01 -0.01 0.01 0.00 -0.10 0.03 0.04 58 1 -0.05 0.04 0.01 0.00 0.00 0.00 -0.09 0.00 0.04 59 8 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 60 1 0.02 -0.02 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 61 8 -0.02 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 0.04 62 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.07 0.04 0.06 63 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 64 8 0.01 -0.02 0.00 0.01 0.01 -0.01 0.11 0.14 -0.10 65 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.03 66 6 0.01 -0.02 -0.02 0.01 -0.01 0.00 0.10 -0.21 0.00 67 1 0.02 -0.01 -0.02 -0.01 -0.02 0.00 -0.15 -0.32 -0.06 68 1 0.00 -0.03 -0.04 0.02 -0.02 0.01 0.20 -0.31 0.08 69 1 0.03 -0.01 -0.03 0.02 -0.02 0.01 0.23 -0.27 0.08 70 19 -0.01 0.02 0.08 -0.01 0.02 -0.02 -0.28 -0.06 0.01 22 23 24 A A A Frequencies -- 138.3381 141.4900 143.9848 Red. masses -- 5.2730 5.3292 4.2589 Frc consts -- 0.0595 0.0629 0.0520 IR Inten -- 0.7363 11.9014 0.2685 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.03 -0.02 0.02 -0.03 -0.03 0.03 2 6 0.02 -0.01 0.01 -0.01 -0.02 0.01 0.00 -0.03 0.04 3 6 0.03 -0.03 0.00 -0.01 -0.02 0.02 0.01 -0.04 0.03 4 6 0.03 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.01 5 6 0.02 -0.03 0.00 -0.01 0.03 0.00 -0.01 0.01 0.01 6 1 0.02 -0.05 0.01 -0.01 -0.02 0.02 0.01 -0.06 0.03 7 1 0.04 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.01 -0.01 8 1 0.01 -0.05 0.01 0.01 0.07 -0.02 0.00 0.05 -0.02 9 1 0.03 -0.01 0.04 0.02 -0.03 -0.03 0.04 -0.04 0.01 10 8 0.03 0.01 0.00 -0.05 -0.08 0.04 -0.04 -0.07 0.06 11 8 0.01 -0.01 0.00 0.00 0.03 0.02 0.00 0.02 0.03 12 8 0.04 -0.04 -0.03 0.02 -0.03 0.00 0.04 -0.05 0.00 13 1 0.04 -0.05 -0.03 -0.01 -0.04 -0.03 0.03 -0.07 0.00 14 8 0.00 0.00 -0.04 -0.01 0.00 0.05 -0.03 0.01 0.02 15 1 -0.01 0.01 -0.05 -0.01 0.02 0.06 -0.03 0.04 0.03 16 6 0.01 0.00 0.01 -0.02 0.00 0.00 -0.03 0.00 0.01 17 8 0.01 0.01 0.00 0.01 -0.01 0.03 0.01 -0.03 0.04 18 8 0.01 0.00 0.01 -0.04 0.03 -0.04 -0.06 0.05 -0.03 19 6 0.01 0.02 0.02 -0.01 0.03 0.04 -0.03 0.02 0.03 20 1 0.07 -0.05 0.01 0.01 0.01 0.04 -0.03 -0.01 0.03 21 1 0.01 0.05 0.11 0.00 0.07 0.07 -0.01 0.08 0.05 22 1 -0.04 0.04 -0.04 -0.06 0.03 0.02 -0.09 0.03 0.01 23 6 0.01 0.00 0.02 0.00 -0.02 -0.04 -0.02 0.02 -0.02 24 6 -0.01 0.03 0.03 0.02 -0.02 -0.05 0.00 0.03 -0.03 25 6 -0.02 0.02 0.06 -0.02 -0.02 -0.03 0.02 0.03 -0.02 26 6 0.00 0.00 0.02 -0.03 0.01 -0.02 0.02 0.03 0.01 27 6 0.01 -0.01 0.00 -0.01 0.03 0.00 0.00 0.03 0.01 28 1 0.04 0.00 0.03 -0.06 -0.06 -0.06 -0.04 -0.01 -0.02 29 1 -0.04 0.04 0.08 -0.03 -0.02 -0.02 0.02 0.04 -0.01 30 1 0.06 0.01 0.01 -0.04 0.03 -0.04 -0.02 0.02 0.01 31 1 0.01 -0.01 0.00 -0.03 0.04 0.01 -0.02 0.02 0.03 32 1 0.00 0.04 0.04 -0.01 0.01 -0.08 -0.01 0.04 -0.04 33 8 -0.03 0.01 0.03 0.08 -0.04 -0.08 0.02 0.01 -0.05 34 8 -0.01 0.07 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.03 35 8 -0.02 -0.01 0.08 -0.06 -0.08 -0.04 0.04 0.03 0.01 36 1 -0.01 0.05 0.04 -0.04 -0.02 -0.09 0.03 -0.02 0.05 37 8 -0.05 -0.04 -0.04 -0.04 -0.01 -0.04 0.05 0.05 0.05 38 1 -0.04 -0.04 -0.04 -0.04 -0.01 -0.05 0.07 0.06 0.07 39 6 0.04 0.00 0.01 0.04 0.00 -0.03 0.03 0.03 -0.03 40 8 -0.04 -0.03 0.02 -0.06 -0.03 -0.03 -0.10 -0.03 -0.02 41 8 0.15 0.04 0.01 0.16 0.05 -0.03 0.21 0.11 -0.05 42 6 0.02 0.00 0.02 0.02 0.01 -0.03 0.04 0.02 -0.05 43 1 -0.06 -0.17 -0.19 -0.07 -0.16 -0.26 -0.07 -0.19 -0.40 44 1 -0.14 0.06 0.25 -0.14 0.07 0.21 -0.15 0.09 0.29 45 1 0.29 0.13 0.00 0.30 0.14 -0.05 0.45 0.19 -0.07 46 6 -0.03 0.07 -0.06 0.03 0.04 0.05 -0.01 -0.03 -0.02 47 6 -0.06 0.02 0.02 0.06 0.03 0.00 -0.03 -0.03 -0.01 48 6 0.00 -0.04 0.02 0.02 -0.05 0.02 -0.02 0.04 -0.02 49 6 -0.03 0.06 -0.05 0.00 0.03 0.01 0.01 -0.04 0.01 50 6 -0.03 0.07 -0.05 0.02 0.02 0.05 0.01 -0.01 -0.04 51 1 0.00 0.06 -0.04 -0.02 0.05 0.01 0.02 -0.03 0.02 52 1 -0.06 -0.14 0.11 -0.02 -0.11 0.06 0.03 0.11 -0.08 53 1 0.01 0.10 -0.05 0.00 0.11 0.00 -0.01 -0.13 0.02 54 1 -0.05 0.05 -0.05 0.02 0.05 0.07 0.03 -0.01 -0.06 55 1 -0.06 0.05 0.07 0.04 0.05 0.04 -0.02 -0.05 -0.06 56 8 -0.08 0.03 -0.04 0.09 0.10 0.03 -0.05 -0.09 -0.02 57 8 -0.08 0.04 0.02 0.10 0.00 -0.09 -0.06 -0.02 0.05 58 1 -0.10 0.07 0.03 0.13 0.04 -0.10 -0.07 -0.06 0.06 59 8 0.18 -0.11 -0.04 0.10 -0.10 -0.05 -0.13 0.09 0.03 60 1 0.17 -0.14 0.03 0.10 -0.11 -0.03 -0.12 0.10 -0.01 61 8 -0.10 0.04 -0.10 -0.06 0.00 -0.08 0.05 0.00 0.14 62 1 -0.06 0.04 -0.08 -0.10 -0.05 -0.10 0.03 0.07 0.12 63 6 -0.01 0.02 0.00 0.02 0.04 0.06 -0.01 -0.03 -0.04 64 8 0.00 -0.24 0.12 0.03 0.20 -0.01 0.00 -0.02 -0.05 65 8 -0.01 0.12 0.02 -0.01 -0.05 0.09 -0.01 -0.02 -0.05 66 6 0.08 0.03 -0.10 -0.04 -0.01 0.18 0.01 -0.05 -0.07 67 1 0.32 0.11 -0.09 -0.20 -0.09 0.11 -0.02 -0.05 -0.05 68 1 -0.09 0.10 -0.24 0.09 0.00 0.30 0.01 -0.09 -0.08 69 1 0.05 0.07 -0.15 -0.05 -0.08 0.26 0.05 -0.03 -0.09 70 19 -0.06 -0.03 0.00 -0.10 -0.02 0.00 0.03 -0.02 0.01 25 26 27 A A A Frequencies -- 146.6530 157.0502 163.8156 Red. masses -- 1.2653 6.8317 5.3509 Frc consts -- 0.0160 0.0993 0.0846 IR Inten -- 0.6689 22.5623 0.3783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.03 0.02 0.00 0.02 -0.05 0.03 2 6 -0.01 0.00 -0.01 -0.07 0.06 -0.07 0.05 -0.05 0.04 3 6 0.00 0.01 -0.01 -0.08 0.12 -0.01 0.04 -0.08 0.04 4 6 0.00 0.01 -0.01 -0.06 0.02 0.04 0.03 0.01 0.01 5 6 0.00 0.04 -0.02 -0.05 0.03 0.03 0.04 0.01 0.00 6 1 0.00 0.02 -0.01 -0.09 0.19 -0.04 0.03 -0.11 0.05 7 1 -0.02 -0.03 -0.02 -0.15 -0.04 0.06 0.10 0.05 -0.01 8 1 0.01 0.05 -0.02 -0.04 0.02 0.05 0.08 0.07 -0.02 9 1 -0.01 0.00 -0.03 -0.12 0.07 -0.09 0.12 -0.08 -0.01 10 8 -0.02 -0.02 0.00 -0.04 0.04 -0.06 0.00 -0.13 0.08 11 8 0.00 0.00 0.00 -0.06 0.00 -0.08 0.04 0.05 0.02 12 8 0.00 0.01 0.00 -0.09 0.14 0.08 0.07 -0.10 -0.01 13 1 0.00 0.02 0.00 -0.16 0.19 0.00 0.09 -0.14 0.01 14 8 0.04 -0.01 0.04 0.06 -0.03 0.08 -0.08 0.05 0.03 15 1 0.03 -0.02 0.04 0.10 -0.12 0.14 -0.10 0.14 0.01 16 6 -0.01 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 17 8 -0.06 0.04 -0.04 0.01 -0.01 0.02 -0.01 -0.02 0.01 18 8 0.00 -0.03 0.02 -0.02 0.01 -0.02 -0.06 0.07 -0.03 19 6 0.02 -0.03 0.04 -0.01 0.02 0.02 -0.04 0.01 -0.01 20 1 0.39 -0.48 -0.03 -0.11 0.17 0.04 -0.01 -0.08 -0.03 21 1 -0.04 0.16 0.57 0.00 -0.03 -0.14 -0.02 0.09 0.06 22 1 -0.24 0.18 -0.39 0.05 -0.05 0.16 -0.12 0.05 -0.09 23 6 0.00 0.00 0.00 0.00 -0.05 -0.01 0.06 0.03 -0.03 24 6 0.00 -0.01 0.00 0.02 -0.11 -0.03 0.02 -0.02 -0.02 25 6 0.00 0.00 0.00 0.04 -0.10 -0.09 -0.02 -0.02 -0.01 26 6 0.00 0.00 0.00 0.00 -0.05 -0.05 -0.03 0.05 -0.01 27 6 0.00 0.00 0.00 -0.02 -0.04 -0.03 0.03 0.07 -0.01 28 1 -0.01 0.00 0.00 -0.02 -0.06 -0.03 0.01 0.00 -0.04 29 1 0.00 -0.01 -0.01 0.04 -0.14 -0.12 -0.06 -0.01 0.00 30 1 0.00 0.00 0.00 -0.05 -0.03 -0.07 -0.08 0.02 0.01 31 1 0.00 0.00 0.00 0.00 -0.05 -0.05 0.01 0.11 -0.01 32 1 0.00 -0.01 0.00 -0.01 -0.17 -0.04 -0.02 0.00 -0.06 33 8 0.00 0.00 0.00 0.02 -0.09 -0.01 0.10 -0.01 -0.05 34 8 0.00 0.00 0.00 0.00 -0.05 0.02 0.00 -0.03 0.04 35 8 0.00 0.00 -0.01 0.02 -0.07 -0.12 -0.05 -0.09 -0.01 36 1 0.00 0.00 -0.01 0.02 -0.09 -0.11 -0.04 -0.06 -0.03 37 8 0.00 -0.01 0.00 0.03 -0.05 -0.02 -0.05 0.13 0.01 38 1 0.01 -0.01 0.00 0.02 -0.05 -0.04 -0.09 0.13 0.05 39 6 0.00 0.00 0.00 0.02 -0.03 0.01 0.08 0.04 -0.03 40 8 0.00 0.00 0.00 -0.04 -0.05 0.02 0.18 0.10 -0.05 41 8 0.00 0.00 0.00 0.08 -0.02 0.02 -0.04 -0.01 -0.02 42 6 0.00 0.00 0.00 0.04 -0.02 0.01 -0.14 -0.03 0.00 43 1 0.00 0.01 0.00 0.02 -0.02 -0.07 -0.09 -0.11 0.27 44 1 0.01 0.00 0.01 0.04 -0.03 0.07 -0.20 0.04 -0.23 45 1 0.01 0.00 0.00 0.11 0.01 0.00 -0.37 -0.11 0.01 46 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.04 0.05 47 6 0.00 0.00 0.00 0.05 0.03 0.02 0.01 -0.01 0.01 48 6 0.00 0.00 0.00 0.02 0.05 0.03 -0.02 0.00 0.01 49 6 0.00 0.00 0.00 0.04 -0.02 0.05 -0.02 -0.02 0.01 50 6 0.00 0.00 0.00 0.01 -0.05 0.03 0.01 -0.03 0.05 51 1 0.00 0.00 0.00 -0.01 -0.03 -0.07 0.03 -0.06 0.03 52 1 0.00 0.01 0.00 0.06 0.11 -0.01 0.00 0.04 -0.03 53 1 0.00 0.00 0.00 0.04 -0.04 0.05 -0.02 0.03 0.01 54 1 0.00 0.00 0.00 0.01 -0.07 0.02 0.01 0.00 0.07 55 1 0.00 0.00 0.00 0.02 0.02 0.01 0.05 -0.01 -0.01 56 8 0.00 0.00 0.00 0.05 0.06 0.02 0.02 -0.04 0.05 57 8 0.00 0.00 0.00 0.09 0.00 0.02 -0.01 0.02 -0.02 58 1 0.00 0.00 0.00 0.08 -0.01 0.03 -0.01 0.04 -0.02 59 8 -0.01 0.01 0.00 -0.07 0.09 0.06 -0.10 0.03 0.03 60 1 -0.01 0.01 0.00 -0.07 0.11 0.04 -0.11 0.05 0.00 61 8 0.01 0.00 0.01 0.09 -0.02 0.07 -0.02 -0.04 -0.07 62 1 0.00 0.00 0.00 0.02 -0.02 0.04 0.05 -0.09 -0.03 63 6 0.00 0.00 0.00 0.05 0.05 -0.01 0.03 0.02 0.00 64 8 0.00 -0.01 0.00 0.06 -0.14 0.08 -0.01 -0.07 0.06 65 8 0.00 0.00 0.00 0.09 0.21 -0.07 0.08 0.13 -0.08 66 6 0.00 0.01 0.00 0.11 0.02 -0.05 0.02 0.08 -0.03 67 1 0.01 0.01 0.00 0.26 0.06 -0.05 0.13 0.14 0.02 68 1 0.00 0.01 -0.01 0.01 0.08 -0.12 -0.05 0.09 -0.09 69 1 0.00 0.01 -0.01 0.09 0.03 -0.06 -0.01 0.13 -0.09 70 19 0.01 0.01 -0.01 -0.15 0.01 0.00 -0.05 -0.03 -0.02 28 29 30 A A A Frequencies -- 172.9398 182.1032 185.2423 Red. masses -- 5.5853 5.6356 5.1575 Frc consts -- 0.0984 0.1101 0.1043 IR Inten -- 1.7820 1.5341 12.4157 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.07 0.01 -0.09 0.01 0.01 0.01 0.00 0.01 2 6 -0.01 -0.04 -0.05 -0.03 0.06 -0.03 0.02 -0.02 0.04 3 6 -0.05 0.04 0.07 -0.05 0.06 -0.02 0.04 -0.04 0.00 4 6 -0.03 0.02 0.11 -0.05 0.03 0.00 0.03 -0.01 -0.02 5 6 0.07 -0.03 0.09 -0.07 0.05 0.00 0.02 -0.01 -0.02 6 1 -0.07 0.15 0.02 -0.06 0.06 -0.02 0.05 -0.07 0.02 7 1 -0.03 0.06 0.16 -0.08 -0.01 -0.01 0.05 0.00 -0.03 8 1 0.13 -0.01 0.15 -0.07 0.07 -0.02 0.02 0.00 -0.03 9 1 -0.02 -0.04 -0.07 -0.03 0.05 -0.08 0.03 -0.02 0.04 10 8 0.07 -0.08 -0.02 -0.10 0.00 0.00 0.02 -0.02 0.03 11 8 -0.06 -0.02 -0.16 0.01 0.05 0.02 0.01 -0.01 0.03 12 8 0.00 0.05 0.22 -0.09 0.08 -0.05 0.06 -0.06 -0.03 13 1 -0.07 0.09 0.15 -0.05 0.07 0.00 0.09 -0.08 0.00 14 8 -0.08 0.05 0.12 0.02 0.00 0.04 0.02 -0.01 -0.03 15 1 -0.06 0.08 0.17 0.08 -0.05 0.15 0.00 0.01 -0.06 16 6 0.02 0.02 -0.03 -0.06 -0.02 0.03 0.01 0.00 0.01 17 8 -0.04 -0.06 -0.06 -0.01 0.00 0.06 0.00 0.00 0.00 18 8 -0.08 0.20 -0.04 -0.05 -0.04 0.00 0.01 0.00 0.01 19 6 -0.12 -0.01 -0.21 0.00 0.02 0.15 0.01 0.00 0.00 20 1 -0.14 -0.21 -0.24 -0.01 0.16 0.16 0.02 -0.02 0.00 21 1 -0.06 0.16 -0.12 -0.01 -0.04 0.07 0.00 0.00 0.02 22 1 -0.24 0.08 -0.40 0.03 -0.04 0.27 0.00 0.01 -0.02 23 6 0.04 -0.02 -0.01 0.06 -0.02 -0.01 -0.02 0.01 0.01 24 6 0.00 -0.01 0.01 0.07 -0.03 -0.03 -0.03 -0.06 0.00 25 6 0.02 -0.01 0.01 0.09 -0.04 -0.02 -0.06 -0.05 -0.05 26 6 0.04 -0.03 -0.01 0.07 0.01 -0.01 -0.08 0.00 -0.02 27 6 0.03 -0.06 -0.08 0.04 0.03 0.03 -0.04 0.02 -0.02 28 1 0.09 0.01 0.00 0.00 -0.08 -0.01 0.00 0.01 0.02 29 1 0.01 -0.01 0.02 0.05 -0.02 0.01 -0.06 -0.08 -0.07 30 1 0.06 -0.05 0.02 0.06 0.06 -0.06 -0.14 -0.04 0.01 31 1 0.09 -0.10 -0.12 0.03 0.02 0.04 -0.06 0.06 -0.01 32 1 0.00 -0.02 0.02 0.02 -0.06 -0.07 0.01 -0.09 0.03 33 8 -0.03 -0.01 0.03 0.11 -0.05 -0.05 -0.06 -0.01 0.05 34 8 0.00 0.02 0.00 0.02 0.07 0.01 0.00 -0.05 -0.04 35 8 0.05 0.00 0.03 0.09 -0.12 0.02 -0.08 -0.04 -0.07 36 1 0.04 0.01 0.05 0.09 -0.07 0.02 -0.08 -0.07 -0.08 37 8 0.02 0.00 -0.01 0.10 -0.06 -0.02 -0.08 0.09 0.03 38 1 0.03 0.02 0.04 0.12 -0.06 -0.07 -0.17 0.07 0.03 39 6 0.04 -0.01 0.00 0.12 0.00 0.00 0.02 0.02 0.00 40 8 0.04 0.00 0.00 0.21 0.05 -0.01 0.07 0.04 0.00 41 8 0.03 -0.03 0.01 0.07 -0.04 0.03 -0.01 0.01 0.00 42 6 -0.02 -0.01 0.02 -0.11 -0.06 0.05 -0.05 -0.02 0.00 43 1 -0.01 -0.03 0.07 -0.08 -0.19 0.28 -0.04 -0.07 0.08 44 1 -0.03 0.01 0.00 -0.20 0.02 -0.12 -0.09 0.02 -0.07 45 1 -0.05 0.00 0.02 -0.28 -0.10 0.05 -0.10 -0.04 0.01 46 6 -0.02 0.03 -0.03 -0.03 0.05 -0.04 -0.08 0.09 -0.13 47 6 -0.02 0.00 -0.01 -0.07 -0.02 -0.02 -0.03 0.08 0.03 48 6 0.00 0.00 -0.01 -0.03 -0.01 -0.03 0.02 0.03 0.05 49 6 -0.01 0.02 -0.02 -0.04 0.03 -0.03 0.04 -0.03 0.04 50 6 -0.02 0.02 -0.03 -0.01 0.06 -0.05 -0.03 -0.03 -0.06 51 1 -0.02 0.03 -0.02 -0.01 0.06 0.01 -0.16 0.10 -0.20 52 1 -0.02 -0.04 0.02 -0.05 -0.04 0.00 0.05 0.05 0.09 53 1 0.00 0.00 -0.02 -0.05 -0.02 -0.03 0.09 -0.09 0.04 54 1 -0.03 0.00 -0.03 -0.03 0.04 -0.05 -0.04 -0.12 -0.12 55 1 -0.05 0.00 0.00 -0.10 -0.03 -0.02 -0.15 0.07 0.09 56 8 -0.03 0.02 -0.03 -0.08 -0.01 -0.05 -0.03 0.23 -0.07 57 8 -0.01 -0.01 0.01 -0.08 -0.02 0.02 0.09 -0.03 0.05 58 1 -0.02 -0.02 0.01 -0.10 -0.04 0.03 0.06 -0.05 0.07 59 8 0.07 -0.02 -0.02 0.04 -0.03 -0.05 0.01 0.03 0.04 60 1 0.07 -0.04 0.00 0.05 -0.06 -0.03 0.02 0.03 0.04 61 8 0.00 0.03 0.01 -0.05 0.06 0.05 0.05 0.00 0.12 62 1 -0.01 0.05 0.00 -0.15 0.13 0.01 -0.15 0.05 0.04 63 6 -0.02 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.03 -0.04 64 8 0.00 0.02 -0.02 -0.01 0.01 -0.02 0.08 -0.02 -0.04 65 8 -0.05 -0.05 0.04 -0.08 -0.05 0.06 -0.10 0.02 0.10 66 6 -0.01 -0.04 0.00 0.00 -0.06 -0.03 0.09 -0.17 -0.03 67 1 -0.04 -0.06 -0.03 -0.04 -0.09 -0.07 0.09 -0.29 -0.25 68 1 0.01 -0.03 0.02 0.00 -0.06 -0.03 0.09 0.01 0.02 69 1 0.01 -0.06 0.03 0.03 -0.08 0.00 0.09 -0.33 0.16 70 19 0.04 0.02 0.01 0.05 0.01 -0.01 0.03 0.00 -0.01 31 32 33 A A A Frequencies -- 203.5457 213.1161 224.6632 Red. masses -- 1.0581 5.1549 4.5201 Frc consts -- 0.0258 0.1379 0.1344 IR Inten -- 1.0698 26.7140 50.8282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.07 0.04 -0.05 0.10 -0.04 2 6 0.00 0.00 0.00 -0.02 -0.01 -0.05 -0.03 -0.02 0.06 3 6 0.00 0.00 0.00 0.01 0.03 -0.03 -0.01 -0.04 0.04 4 6 0.00 0.00 0.00 0.03 0.05 0.01 -0.04 -0.05 -0.02 5 6 0.00 0.00 0.00 0.03 0.01 0.01 -0.07 0.01 -0.03 6 1 0.00 0.00 0.00 -0.04 0.00 -0.01 0.04 0.03 0.00 7 1 0.00 0.00 0.00 -0.02 0.03 0.03 -0.03 -0.08 -0.06 8 1 0.00 0.00 0.00 0.04 0.02 0.03 -0.10 -0.02 -0.04 9 1 0.00 0.00 0.00 -0.05 0.00 -0.07 -0.03 -0.02 0.14 10 8 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.03 0.10 -0.01 11 8 0.00 0.00 0.00 -0.04 -0.03 -0.09 -0.04 -0.04 0.04 12 8 0.01 0.00 0.00 0.07 0.00 -0.11 0.04 -0.04 0.17 13 1 0.01 -0.01 0.00 0.13 -0.10 -0.05 0.00 -0.01 0.13 14 8 0.00 0.00 0.00 0.09 0.02 0.02 -0.02 -0.07 0.00 15 1 0.00 0.00 0.00 0.28 -0.11 0.34 -0.32 0.08 -0.52 16 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.02 0.04 -0.02 17 8 0.00 0.00 0.00 -0.04 -0.01 0.05 0.04 0.01 -0.01 18 8 0.00 0.00 0.00 -0.10 0.06 0.01 0.08 -0.06 0.01 19 6 0.00 0.00 0.00 -0.05 0.05 0.16 0.05 -0.03 -0.08 20 1 0.00 0.00 0.00 -0.04 0.18 0.18 0.03 -0.08 -0.08 21 1 0.00 0.00 0.00 -0.04 0.04 0.11 0.04 -0.04 -0.07 22 1 0.00 0.00 0.00 -0.07 -0.01 0.27 0.08 0.00 -0.12 23 6 0.00 0.00 0.00 0.01 -0.09 -0.04 -0.04 -0.05 -0.01 24 6 0.00 -0.01 0.00 -0.07 0.05 0.04 -0.04 0.01 -0.01 25 6 0.00 -0.01 -0.01 -0.05 0.06 0.04 -0.05 0.01 -0.01 26 6 -0.01 0.00 0.00 -0.03 -0.03 0.02 -0.06 -0.02 0.01 27 6 0.00 0.00 0.00 -0.02 -0.07 -0.05 -0.06 -0.02 0.01 28 1 0.00 0.00 0.00 0.06 -0.12 0.03 -0.05 -0.10 0.02 29 1 0.00 -0.01 -0.01 0.03 0.01 -0.02 0.00 -0.02 -0.04 30 1 -0.01 -0.01 0.00 0.03 -0.05 0.05 -0.06 -0.03 0.02 31 1 -0.01 0.00 0.00 -0.01 -0.09 -0.05 -0.08 -0.01 0.02 32 1 0.00 -0.01 0.00 -0.03 0.12 0.06 -0.02 0.03 0.00 33 8 -0.01 0.00 0.01 -0.07 -0.01 0.00 -0.04 -0.03 -0.02 34 8 0.00 0.00 -0.01 -0.02 -0.02 0.00 -0.02 0.01 -0.03 35 8 -0.01 0.00 -0.01 -0.03 0.27 -0.02 -0.06 0.09 -0.06 36 1 -0.01 -0.01 -0.01 -0.04 0.17 0.01 -0.06 0.05 -0.05 37 8 -0.01 0.01 0.00 -0.05 -0.04 -0.01 -0.05 -0.02 0.02 38 1 -0.01 0.00 0.00 -0.04 -0.03 0.02 -0.06 -0.02 0.01 39 6 0.00 0.00 0.00 0.06 -0.11 -0.07 0.09 -0.02 -0.03 40 8 0.01 0.00 0.00 0.06 -0.01 -0.08 0.14 0.03 -0.05 41 8 0.00 0.00 0.00 0.06 -0.13 -0.03 0.14 -0.01 -0.02 42 6 0.00 0.00 0.00 -0.06 0.08 0.09 -0.08 -0.01 0.04 43 1 0.00 -0.01 0.01 -0.04 0.01 0.23 -0.07 -0.14 0.19 44 1 -0.01 0.00 0.00 -0.09 0.09 0.16 -0.17 0.06 -0.01 45 1 -0.01 0.00 0.00 -0.16 0.21 0.04 -0.17 0.03 0.02 46 6 0.00 0.01 -0.01 0.01 -0.02 0.00 0.03 -0.03 0.04 47 6 0.00 0.01 0.00 0.03 0.01 0.01 0.03 -0.02 -0.03 48 6 0.00 0.01 0.00 0.02 0.01 0.01 0.02 0.03 -0.04 49 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.04 0.00 50 6 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.00 0.03 0.00 51 1 -0.01 0.01 -0.02 0.00 -0.03 -0.01 0.05 -0.03 0.06 52 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.05 53 1 0.00 -0.01 0.00 0.02 0.01 0.01 -0.03 -0.02 0.01 54 1 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.07 0.01 55 1 -0.01 0.01 0.00 0.04 0.01 0.01 0.06 -0.03 -0.07 56 8 0.00 0.02 -0.01 0.03 0.00 0.01 0.02 -0.08 0.00 57 8 0.01 0.00 0.00 0.03 0.01 0.00 0.00 0.01 0.01 58 1 0.06 -0.05 -0.02 0.04 0.01 -0.01 0.01 -0.02 0.00 59 8 0.01 0.00 -0.01 0.02 0.01 0.01 0.09 0.02 -0.03 60 1 0.02 -0.01 -0.02 0.02 0.01 0.02 0.10 -0.01 -0.01 61 8 0.01 0.01 0.02 0.03 -0.01 -0.02 0.03 0.08 0.11 62 1 -0.02 0.02 0.00 0.10 -0.04 0.01 -0.11 0.14 0.05 63 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.01 64 8 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.02 0.01 0.01 65 8 0.00 0.00 0.01 0.02 -0.01 -0.02 0.04 -0.02 -0.03 66 6 0.00 -0.01 0.03 0.00 0.01 0.00 -0.02 0.05 0.02 67 1 -0.26 0.18 0.51 0.01 0.00 -0.02 0.02 0.04 -0.02 68 1 0.11 -0.57 -0.01 0.00 0.04 0.01 -0.04 0.11 0.02 69 1 0.13 0.35 -0.38 -0.02 -0.01 0.02 -0.05 0.02 0.05 70 19 0.00 0.00 0.00 0.02 0.01 0.01 -0.02 0.01 0.00 34 35 36 A A A Frequencies -- 226.5660 237.4889 247.8791 Red. masses -- 5.7336 5.1532 1.5296 Frc consts -- 0.1734 0.1712 0.0554 IR Inten -- 1.9177 1.0592 82.6992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.02 0.04 -0.06 0.03 0.00 0.01 0.00 2 6 0.01 0.02 0.02 0.04 0.04 0.00 -0.02 0.00 0.02 3 6 -0.02 0.00 0.03 0.00 0.02 0.01 -0.01 0.00 0.01 4 6 -0.04 -0.03 0.01 0.02 0.01 0.03 -0.01 0.00 0.01 5 6 -0.04 0.00 0.00 0.04 -0.05 0.04 -0.02 -0.03 0.02 6 1 0.01 0.03 0.01 -0.01 -0.04 0.04 -0.01 0.00 0.01 7 1 -0.02 -0.03 -0.01 0.03 0.05 0.08 -0.01 0.03 0.04 8 1 -0.05 0.00 -0.01 0.07 -0.01 0.04 -0.02 -0.03 0.01 9 1 0.05 0.01 0.02 0.07 0.03 -0.09 -0.03 0.00 0.04 10 8 -0.02 0.03 0.01 0.02 -0.09 0.05 0.00 0.02 0.00 11 8 0.03 0.06 0.04 0.06 0.09 0.06 -0.01 -0.02 0.04 12 8 -0.06 0.02 0.09 -0.09 0.04 -0.10 0.00 0.00 0.00 13 1 -0.08 0.07 0.07 -0.06 0.04 -0.06 -0.01 -0.01 -0.01 14 8 -0.06 -0.02 0.01 -0.03 0.03 -0.05 -0.03 0.01 -0.07 15 1 -0.23 0.08 -0.28 0.16 -0.06 0.27 0.47 -0.25 0.78 16 6 0.02 0.02 -0.03 0.04 -0.01 -0.01 0.02 0.01 -0.01 17 8 0.02 0.01 -0.03 0.00 0.01 -0.04 0.01 0.01 -0.02 18 8 0.05 -0.04 -0.02 0.02 0.02 -0.03 0.03 -0.01 0.00 19 6 0.03 -0.03 -0.09 0.00 -0.02 -0.11 0.01 -0.02 -0.06 20 1 0.02 -0.09 -0.10 0.00 -0.11 -0.12 0.01 -0.08 -0.07 21 1 0.02 -0.02 -0.07 0.01 0.01 -0.07 0.01 -0.01 -0.04 22 1 0.05 0.01 -0.15 0.00 0.02 -0.19 0.02 0.01 -0.11 23 6 0.03 -0.04 -0.02 0.03 -0.04 0.02 -0.03 0.00 0.00 24 6 0.01 0.09 0.01 0.04 0.02 0.00 -0.01 0.01 -0.01 25 6 0.01 0.09 0.07 -0.03 0.02 -0.01 0.00 0.00 0.00 26 6 0.03 0.03 0.05 -0.06 0.04 0.02 0.00 -0.01 0.02 27 6 0.02 0.02 0.06 0.00 0.06 0.06 -0.03 -0.01 0.02 28 1 -0.04 -0.09 -0.03 -0.05 -0.07 -0.01 -0.03 -0.01 0.01 29 1 0.06 0.09 0.06 0.04 -0.04 -0.06 0.00 0.02 0.02 30 1 0.11 0.09 0.01 -0.05 0.08 -0.02 0.00 0.00 0.01 31 1 0.00 0.01 0.08 -0.03 0.11 0.07 -0.04 -0.02 0.04 32 1 0.00 0.21 -0.03 0.02 0.07 -0.02 0.00 0.00 0.00 33 8 0.13 -0.01 -0.10 0.12 -0.05 -0.06 -0.03 0.01 0.00 34 8 0.02 0.01 0.03 0.03 0.05 0.00 0.00 0.01 -0.02 35 8 -0.01 0.18 0.03 -0.13 0.09 -0.13 -0.01 -0.02 0.01 36 1 0.00 0.12 0.01 -0.10 0.03 -0.19 -0.01 -0.01 0.00 37 8 0.03 -0.11 -0.02 -0.12 -0.02 -0.06 0.03 -0.04 0.03 38 1 0.10 -0.10 -0.06 -0.23 -0.09 -0.20 0.04 -0.05 -0.01 39 6 0.04 -0.04 -0.02 0.00 -0.06 0.08 0.01 0.02 -0.01 40 8 0.03 -0.02 -0.03 -0.02 -0.08 0.09 0.04 0.04 -0.02 41 8 0.06 -0.05 0.00 -0.02 -0.08 0.11 0.04 0.04 -0.02 42 6 -0.01 0.01 0.03 0.07 -0.07 0.06 -0.03 0.00 -0.02 43 1 -0.01 -0.01 0.07 0.07 -0.01 0.01 -0.03 -0.04 0.02 44 1 -0.02 0.02 0.06 0.11 -0.10 0.08 -0.07 0.03 -0.05 45 1 -0.04 0.06 0.01 0.09 -0.08 0.07 -0.05 -0.01 -0.01 46 6 -0.02 0.04 -0.06 0.04 0.01 0.01 0.01 0.00 0.00 47 6 -0.02 0.04 0.07 0.02 -0.01 -0.02 0.01 0.00 0.01 48 6 -0.02 -0.04 0.09 0.01 0.02 -0.02 0.00 -0.01 0.01 49 6 0.01 -0.07 0.02 -0.01 0.04 0.01 0.01 -0.01 0.00 50 6 0.02 -0.04 0.00 0.03 0.06 -0.01 0.01 0.00 -0.01 51 1 -0.06 0.05 -0.08 0.07 0.01 0.05 0.01 0.00 0.00 52 1 0.06 0.04 0.09 -0.01 0.02 -0.04 0.01 0.01 0.00 53 1 0.09 0.03 0.00 -0.02 -0.02 0.01 0.02 0.00 0.00 54 1 0.03 -0.09 -0.04 0.03 0.08 0.00 0.02 0.01 -0.01 55 1 -0.05 0.07 0.14 0.03 -0.02 -0.04 0.01 0.01 0.01 56 8 -0.01 0.14 0.01 0.01 -0.05 -0.01 0.01 0.00 0.00 57 8 0.03 0.02 -0.01 -0.02 0.02 0.01 0.01 0.01 0.00 58 1 0.04 0.07 -0.02 0.01 -0.02 0.00 0.01 0.01 0.00 59 8 -0.19 -0.02 0.10 0.02 0.04 -0.01 -0.02 0.00 0.02 60 1 -0.21 0.06 0.04 0.03 0.01 -0.01 -0.02 0.01 0.01 61 8 -0.08 -0.13 -0.17 -0.05 0.09 0.14 -0.01 -0.01 -0.01 62 1 0.10 -0.23 -0.08 -0.41 0.20 -0.02 0.00 -0.01 0.00 63 6 -0.02 0.00 -0.04 0.01 -0.02 -0.01 0.01 0.00 0.00 64 8 0.04 -0.04 -0.04 -0.01 -0.01 -0.02 0.01 0.00 0.00 65 8 -0.05 -0.01 0.02 0.02 -0.05 -0.04 0.01 -0.01 0.00 66 6 0.05 -0.11 -0.05 0.00 -0.02 -0.04 0.00 0.01 0.01 67 1 -0.03 -0.09 0.02 0.00 -0.03 -0.05 0.00 0.01 0.01 68 1 0.08 -0.22 -0.05 -0.01 -0.03 -0.05 0.00 0.02 0.02 69 1 0.11 -0.05 -0.10 0.02 -0.02 -0.04 -0.01 0.01 0.01 70 19 0.00 -0.01 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.01 37 38 39 A A A Frequencies -- 254.9459 262.4733 267.9667 Red. masses -- 5.9604 3.7291 4.2692 Frc consts -- 0.2283 0.1514 0.1806 IR Inten -- 4.1766 17.4123 4.2394 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.04 0.06 -0.07 0.01 -0.01 0.02 2 6 -0.03 -0.04 -0.03 0.01 -0.04 0.00 0.00 0.01 0.01 3 6 0.00 -0.01 -0.02 0.02 -0.06 0.00 0.00 0.02 0.00 4 6 0.00 0.01 -0.01 -0.02 -0.02 -0.06 0.00 0.00 0.01 5 6 0.01 0.02 -0.02 -0.04 0.04 -0.08 0.01 -0.01 0.02 6 1 -0.02 0.02 -0.03 0.06 0.01 -0.05 -0.01 -0.01 0.02 7 1 -0.02 -0.02 -0.02 0.02 -0.03 -0.11 0.00 0.01 0.03 8 1 -0.01 -0.01 0.00 -0.07 0.01 -0.09 0.02 0.01 0.01 9 1 -0.05 -0.03 0.03 0.05 -0.04 0.09 -0.01 0.01 -0.02 10 8 0.02 0.04 -0.05 0.00 0.11 -0.06 -0.01 -0.03 0.03 11 8 -0.05 -0.05 -0.08 0.01 -0.02 -0.04 0.01 0.00 0.03 12 8 0.08 -0.04 0.03 0.10 -0.08 0.16 -0.04 0.02 -0.05 13 1 0.08 -0.06 0.03 0.04 -0.03 0.09 -0.03 0.02 -0.03 14 8 0.04 -0.01 0.04 -0.09 0.00 0.04 0.02 0.00 -0.02 15 1 -0.08 0.05 -0.16 0.28 -0.09 0.68 -0.03 0.00 -0.11 16 6 -0.02 -0.01 0.01 -0.04 0.00 -0.02 0.01 0.01 0.01 17 8 -0.01 -0.01 0.02 0.00 -0.02 0.01 0.00 0.01 0.00 18 8 -0.03 0.01 0.01 -0.02 -0.05 0.00 0.01 0.01 0.00 19 6 -0.02 0.02 0.08 0.00 0.02 0.10 0.00 -0.01 -0.04 20 1 -0.01 0.10 0.09 0.02 0.10 0.11 0.00 -0.04 -0.04 21 1 -0.02 0.01 0.06 -0.01 0.00 0.08 0.01 0.00 -0.03 22 1 -0.03 -0.02 0.14 -0.02 -0.03 0.17 0.01 0.01 -0.07 23 6 0.01 0.02 0.02 0.05 0.00 -0.02 -0.03 0.00 -0.02 24 6 0.03 0.03 -0.01 0.01 0.00 0.01 -0.06 -0.04 0.03 25 6 0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 26 6 0.01 -0.02 0.01 0.01 0.02 -0.03 0.00 -0.01 0.00 27 6 0.01 -0.05 -0.04 0.04 0.01 -0.05 -0.02 0.00 0.02 28 1 0.07 0.05 0.05 0.01 0.02 -0.07 -0.06 0.00 -0.04 29 1 0.02 0.05 0.03 0.00 -0.02 -0.01 -0.02 -0.04 0.00 30 1 0.05 -0.04 0.04 0.02 -0.02 0.00 -0.02 -0.01 -0.01 31 1 0.06 -0.08 -0.08 0.07 0.02 -0.08 -0.04 0.00 0.04 32 1 0.05 -0.06 0.03 -0.03 0.05 -0.04 -0.13 -0.05 -0.03 33 8 -0.08 0.07 0.06 0.11 -0.04 -0.05 0.01 -0.05 -0.01 34 8 0.01 0.16 -0.01 0.00 -0.01 0.05 -0.10 0.00 0.14 35 8 -0.08 -0.16 -0.03 0.02 0.06 0.00 0.04 0.01 0.03 36 1 -0.04 -0.06 -0.14 0.01 0.04 0.01 0.03 0.04 0.06 37 8 -0.02 -0.03 -0.02 -0.07 0.11 -0.06 0.04 -0.02 0.03 38 1 -0.04 -0.04 -0.04 -0.09 0.14 0.06 0.09 0.00 0.06 39 6 0.00 0.00 0.01 -0.01 0.00 0.04 -0.02 0.04 -0.02 40 8 0.01 0.00 0.02 -0.05 -0.03 0.05 0.00 0.05 -0.03 41 8 0.00 0.01 0.00 -0.05 -0.03 0.07 0.00 0.05 -0.04 42 6 0.00 -0.01 0.02 0.05 -0.04 -0.02 -0.03 0.02 -0.06 43 1 0.00 -0.01 0.03 0.04 0.02 -0.09 -0.03 0.00 -0.06 44 1 -0.01 0.00 0.01 0.08 -0.06 -0.02 -0.04 0.03 -0.10 45 1 0.00 0.00 0.02 0.09 -0.09 0.01 -0.02 -0.02 -0.05 46 6 0.11 0.02 -0.01 -0.01 0.00 0.01 -0.02 -0.05 0.07 47 6 0.08 0.02 0.06 0.00 0.01 0.00 0.06 0.03 0.00 48 6 0.01 -0.02 0.08 -0.01 0.01 -0.01 -0.02 0.04 0.02 49 6 0.00 0.01 0.02 -0.02 0.02 0.01 -0.06 0.08 0.05 50 6 0.06 0.09 -0.04 -0.01 0.00 0.04 -0.08 -0.02 0.13 51 1 0.13 0.04 0.04 -0.02 0.00 0.00 -0.06 -0.06 0.02 52 1 0.05 0.04 0.01 -0.03 -0.01 0.00 -0.10 -0.04 0.00 53 1 0.09 0.06 0.00 -0.04 0.03 0.01 -0.10 0.13 0.05 54 1 0.09 0.14 -0.03 -0.03 0.00 0.05 -0.11 0.01 0.17 55 1 0.14 0.07 0.10 -0.01 0.00 -0.01 0.10 0.05 0.00 56 8 0.07 0.00 0.02 0.00 0.01 0.01 0.07 0.00 0.04 57 8 0.03 0.09 -0.02 0.01 0.00 -0.01 0.08 0.04 -0.06 58 1 0.15 0.09 -0.07 0.04 -0.04 -0.02 0.33 -0.11 -0.16 59 8 -0.11 0.05 0.16 0.03 0.00 -0.01 0.15 0.04 0.05 60 1 -0.13 0.09 0.16 0.04 -0.02 0.00 0.15 -0.04 0.15 61 8 -0.24 0.04 0.00 0.00 0.02 0.00 -0.01 0.05 -0.02 62 1 -0.50 0.11 -0.11 0.01 0.01 0.00 0.12 -0.01 0.04 63 6 0.06 -0.06 -0.05 -0.03 0.00 0.00 -0.06 -0.04 -0.01 64 8 0.02 -0.04 -0.06 -0.02 0.00 -0.01 -0.06 0.00 -0.04 65 8 0.07 -0.17 -0.09 -0.02 0.00 -0.02 -0.02 -0.04 -0.09 66 6 0.02 -0.06 -0.05 0.01 -0.05 -0.06 0.02 -0.16 -0.19 67 1 -0.01 -0.06 -0.05 -0.01 -0.06 -0.07 -0.03 -0.18 -0.22 68 1 0.03 -0.08 -0.05 -0.01 -0.09 -0.09 -0.04 -0.26 -0.28 69 1 0.03 -0.05 -0.06 0.07 -0.04 -0.06 0.21 -0.14 -0.20 70 19 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 275.8453 295.0021 308.2315 Red. masses -- 4.6447 1.4137 4.2688 Frc consts -- 0.2082 0.0725 0.2390 IR Inten -- 11.9321 118.4787 18.5355 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 0.00 0.02 0.01 0.00 -0.09 -0.02 2 6 -0.04 -0.03 -0.03 -0.02 -0.01 0.01 0.10 0.05 0.00 3 6 -0.01 0.02 -0.03 -0.01 0.00 0.01 0.07 0.02 -0.02 4 6 0.02 0.02 0.01 -0.01 0.00 0.01 0.04 0.00 -0.02 5 6 0.03 0.00 0.01 -0.01 0.00 0.01 0.03 -0.02 -0.04 6 1 -0.04 0.01 -0.02 -0.01 -0.01 0.02 0.11 0.04 -0.03 7 1 -0.01 0.01 0.03 -0.01 0.00 0.01 0.09 0.01 -0.06 8 1 0.04 -0.02 0.04 0.00 0.03 -0.01 0.01 -0.10 0.01 9 1 -0.09 -0.01 -0.01 -0.02 0.00 0.00 0.04 0.06 0.00 10 8 0.03 -0.01 -0.03 -0.02 -0.02 0.03 0.08 0.07 -0.04 11 8 -0.05 -0.08 -0.05 -0.02 0.00 0.00 0.15 -0.06 0.13 12 8 0.03 0.00 -0.05 -0.01 0.00 -0.02 -0.08 0.10 0.01 13 1 0.06 -0.03 0.00 0.01 -0.02 0.00 -0.15 0.22 -0.07 14 8 0.06 0.00 0.01 0.02 -0.01 -0.04 -0.08 0.05 0.16 15 1 -0.06 0.03 -0.20 0.03 -0.06 -0.03 -0.09 0.24 0.16 16 6 0.00 -0.01 0.01 0.01 0.02 0.01 -0.04 -0.09 -0.06 17 8 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.02 -0.04 -0.06 18 8 -0.02 0.03 0.01 0.02 0.01 0.03 -0.05 -0.08 -0.16 19 6 -0.02 0.01 0.03 0.01 -0.01 -0.02 -0.02 0.00 0.04 20 1 -0.01 0.05 0.04 0.00 -0.04 -0.03 0.01 0.08 0.05 21 1 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.02 0.01 0.04 22 1 -0.03 -0.01 0.06 0.02 0.01 -0.05 -0.06 -0.04 0.11 23 6 -0.08 -0.01 -0.03 -0.01 -0.01 0.00 -0.01 0.00 0.00 24 6 -0.03 0.03 -0.03 -0.01 0.00 -0.02 -0.03 -0.01 0.02 25 6 -0.03 0.02 0.05 0.00 0.01 -0.03 -0.03 -0.01 0.02 26 6 -0.01 -0.06 0.04 0.00 0.01 -0.05 -0.01 -0.04 0.01 27 6 -0.03 -0.08 -0.02 -0.02 0.01 -0.01 0.02 -0.02 0.03 28 1 -0.16 0.06 -0.16 -0.02 -0.03 0.01 0.02 0.02 0.00 29 1 0.02 0.03 0.05 -0.01 0.01 -0.02 0.01 -0.01 0.02 30 1 0.04 -0.08 0.07 0.00 0.02 -0.06 0.00 -0.05 0.02 31 1 -0.01 -0.12 -0.03 -0.02 0.02 -0.01 -0.05 0.03 0.09 32 1 -0.03 0.14 -0.06 -0.01 -0.01 -0.02 0.00 0.00 0.04 33 8 0.07 -0.08 -0.12 -0.01 0.00 -0.01 -0.04 0.00 0.03 34 8 -0.01 -0.01 -0.05 -0.01 0.02 -0.01 0.00 -0.04 -0.03 35 8 -0.04 0.09 0.02 0.03 0.00 0.01 -0.03 0.02 0.01 36 1 -0.04 0.08 0.01 0.02 0.01 0.04 -0.03 0.03 -0.01 37 8 0.00 -0.08 0.04 -0.03 0.04 -0.08 -0.03 -0.02 0.00 38 1 0.08 -0.04 0.10 0.59 0.38 0.66 0.37 0.20 0.47 39 6 -0.05 0.13 0.11 0.01 -0.02 0.02 0.00 0.02 -0.02 40 8 0.06 0.14 0.11 0.01 -0.02 0.02 0.01 0.03 -0.02 41 8 0.02 0.12 0.18 0.01 -0.03 0.04 0.02 0.03 -0.03 42 6 0.01 -0.15 -0.17 0.01 -0.02 0.02 -0.02 0.02 -0.03 43 1 -0.02 -0.18 -0.26 0.01 -0.02 0.03 -0.02 0.00 -0.02 44 1 -0.08 -0.05 -0.44 0.01 -0.02 0.03 -0.03 0.03 -0.05 45 1 0.07 -0.43 -0.06 0.01 -0.02 0.02 -0.03 0.01 -0.03 46 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 48 6 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 49 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 50 6 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.02 -0.01 -0.02 51 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.04 52 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 53 1 0.02 -0.02 0.00 0.01 0.00 0.00 -0.01 -0.02 -0.01 54 1 0.03 0.00 -0.03 0.01 0.01 -0.01 -0.03 -0.01 -0.01 55 1 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.01 0.02 56 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 57 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.06 58 1 -0.03 0.02 0.01 0.01 0.01 -0.01 0.04 0.02 -0.08 59 8 -0.02 0.00 0.00 0.00 0.00 0.02 0.04 0.03 0.07 60 1 -0.02 0.01 -0.01 -0.01 0.00 0.03 -0.01 0.03 0.20 61 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.02 0.03 62 1 0.01 -0.01 0.00 0.08 -0.01 0.03 -0.15 0.05 -0.02 63 6 0.01 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 64 8 0.01 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 65 8 0.01 0.01 0.01 0.00 -0.01 0.00 0.02 -0.01 0.00 66 6 0.00 0.02 0.03 0.00 0.01 0.01 0.00 0.03 0.04 67 1 0.01 0.03 0.03 0.00 0.01 0.01 0.01 0.04 0.05 68 1 0.01 0.04 0.05 0.01 0.01 0.02 0.02 0.06 0.07 69 1 -0.03 0.02 0.03 -0.01 0.00 0.01 -0.06 0.03 0.04 70 19 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 309.9554 314.6190 320.5020 Red. masses -- 3.4576 5.2971 5.3091 Frc consts -- 0.1957 0.3089 0.3213 IR Inten -- 8.8227 6.0813 3.3382 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.01 0.00 0.00 0.06 0.08 -0.07 2 6 0.02 0.02 -0.01 -0.01 -0.02 0.01 0.06 -0.01 -0.02 3 6 0.01 -0.01 0.00 0.01 0.02 -0.01 0.01 -0.06 -0.02 4 6 0.01 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.08 -0.11 5 6 0.00 -0.01 0.00 0.01 0.01 -0.01 0.09 0.09 -0.14 6 1 0.00 0.00 0.00 0.03 0.02 -0.02 0.15 -0.02 -0.06 7 1 0.01 0.01 0.00 0.01 -0.01 -0.01 0.05 -0.07 -0.14 8 1 -0.01 -0.05 0.03 0.02 0.03 -0.03 0.16 0.26 -0.24 9 1 0.08 0.00 0.01 -0.13 0.02 0.00 0.15 -0.04 -0.09 10 8 0.03 0.04 -0.03 -0.01 -0.03 0.02 0.02 -0.12 0.04 11 8 -0.01 0.10 -0.06 0.05 -0.19 0.12 0.02 0.11 -0.10 12 8 0.07 -0.03 0.01 -0.12 0.07 -0.02 -0.14 0.01 0.10 13 1 0.07 -0.06 0.02 -0.17 0.16 -0.07 -0.21 0.17 0.03 14 8 0.00 0.01 0.04 -0.02 0.00 -0.01 -0.09 -0.05 -0.11 15 1 -0.01 0.04 0.02 -0.02 0.02 0.01 0.03 -0.05 0.09 16 6 -0.01 -0.03 -0.02 0.01 0.01 0.01 0.02 0.06 0.03 17 8 -0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.02 0.03 18 8 -0.02 -0.02 -0.05 0.01 0.02 0.03 0.02 0.09 0.18 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.10 20 1 0.00 0.03 0.02 0.00 -0.01 0.00 0.03 0.09 0.11 21 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.10 22 1 -0.02 -0.01 0.04 0.01 0.01 -0.01 -0.04 -0.01 0.15 23 6 0.00 0.02 0.02 -0.01 -0.02 -0.02 0.02 0.00 -0.01 24 6 0.01 0.01 0.01 -0.02 -0.03 0.02 -0.01 -0.04 0.06 25 6 -0.02 0.01 0.02 0.03 -0.03 0.01 -0.01 -0.03 0.05 26 6 -0.02 0.00 0.05 0.03 -0.04 -0.03 0.00 -0.02 0.05 27 6 -0.01 0.02 0.04 0.02 -0.06 -0.03 0.03 -0.01 0.00 28 1 0.00 0.02 0.02 0.00 -0.01 -0.03 0.04 0.03 -0.03 29 1 0.04 0.02 0.02 0.01 -0.06 -0.01 0.03 -0.06 0.02 30 1 0.02 0.05 0.00 0.02 -0.12 0.04 0.02 0.01 0.02 31 1 0.01 0.00 0.02 -0.02 -0.04 0.00 0.04 -0.03 0.00 32 1 0.01 0.01 0.01 -0.05 -0.05 0.00 -0.01 -0.01 0.05 33 8 0.01 0.02 0.02 -0.02 -0.04 0.00 0.01 -0.05 0.03 34 8 0.01 -0.01 0.03 -0.04 0.07 0.08 0.00 -0.06 0.05 35 8 -0.11 -0.04 -0.04 0.08 0.03 0.02 -0.06 0.03 0.00 36 1 -0.08 -0.02 -0.13 0.06 0.05 0.05 -0.04 0.01 -0.05 37 8 0.02 -0.14 0.01 -0.09 0.15 -0.04 0.02 -0.11 0.03 38 1 0.51 0.07 0.37 -0.36 0.07 -0.08 0.23 -0.03 0.15 39 6 -0.02 0.02 -0.01 0.01 0.00 -0.02 -0.01 0.03 -0.03 40 8 0.00 0.01 0.00 0.00 0.03 -0.03 -0.02 0.03 -0.04 41 8 -0.03 0.03 -0.05 0.04 0.00 0.00 -0.02 0.03 -0.05 42 6 -0.01 0.02 0.01 -0.02 0.01 -0.05 -0.02 0.03 -0.05 43 1 -0.01 0.01 0.01 -0.02 0.00 -0.05 -0.02 0.04 -0.06 44 1 -0.01 0.02 0.02 -0.02 0.02 -0.07 -0.02 0.04 -0.06 45 1 -0.01 0.03 0.00 -0.02 -0.01 -0.04 -0.01 0.02 -0.05 46 6 0.01 0.00 0.04 0.05 0.01 -0.03 0.01 -0.01 -0.06 47 6 0.03 0.04 0.00 0.03 0.06 0.02 -0.02 0.00 -0.01 48 6 0.02 0.05 -0.01 0.01 0.05 0.00 -0.02 0.02 -0.01 49 6 0.02 0.02 0.03 -0.01 0.02 0.02 -0.03 0.01 -0.01 50 6 0.02 0.01 0.04 -0.02 0.01 0.02 -0.04 -0.03 0.00 51 1 0.00 0.01 0.04 0.05 -0.01 -0.06 0.00 -0.04 -0.11 52 1 0.02 0.03 0.02 0.00 0.04 0.02 -0.03 0.01 -0.02 53 1 0.01 0.04 0.03 0.02 0.06 0.01 -0.03 0.00 -0.01 54 1 0.01 0.01 0.05 -0.02 0.00 0.03 -0.09 -0.06 0.02 55 1 -0.02 -0.02 -0.07 -0.02 0.00 -0.05 -0.03 0.00 -0.01 56 8 0.01 0.00 0.03 0.02 0.03 0.00 -0.01 0.03 -0.03 57 8 0.05 -0.01 0.17 0.04 0.02 0.23 -0.03 0.01 0.02 58 1 -0.05 -0.11 0.21 -0.17 -0.04 0.32 -0.07 0.02 0.03 59 8 -0.06 -0.05 -0.19 -0.09 -0.04 -0.17 0.04 0.04 0.02 60 1 0.07 -0.08 -0.50 0.05 -0.07 -0.50 0.02 0.02 0.10 61 8 0.01 0.01 0.00 -0.06 0.00 -0.06 -0.02 0.03 0.04 62 1 -0.07 -0.01 -0.03 0.10 -0.04 0.01 -0.26 0.07 -0.06 63 6 -0.02 0.01 0.01 0.06 -0.02 -0.04 0.06 -0.02 -0.04 64 8 -0.03 0.01 0.01 0.04 -0.04 -0.03 0.06 -0.04 -0.03 65 8 -0.01 0.00 -0.02 0.05 -0.11 -0.04 0.05 -0.05 -0.02 66 6 0.01 -0.04 -0.06 0.01 0.01 0.03 0.01 0.05 0.08 67 1 0.00 -0.06 -0.08 0.02 0.01 0.03 0.03 0.06 0.10 68 1 -0.03 -0.07 -0.10 0.04 0.04 0.07 0.06 0.10 0.14 69 1 0.08 -0.04 -0.05 -0.05 0.00 0.03 -0.12 0.04 0.08 70 19 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 324.0562 335.5020 348.1925 Red. masses -- 5.2429 3.8166 3.2546 Frc consts -- 0.3244 0.2531 0.2325 IR Inten -- 7.6131 23.8233 12.8583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.04 0.02 -0.01 -0.03 0.01 0.00 -0.01 2 6 -0.01 0.03 0.02 0.06 0.03 0.01 -0.03 -0.02 -0.02 3 6 -0.01 0.01 0.03 0.04 -0.02 0.00 -0.01 0.01 -0.02 4 6 -0.01 0.04 0.05 0.02 -0.02 -0.05 0.00 0.00 0.01 5 6 -0.07 -0.04 0.07 0.05 0.02 -0.07 0.01 -0.01 0.01 6 1 -0.07 -0.03 0.06 0.11 -0.02 -0.01 -0.03 0.02 -0.02 7 1 -0.03 0.03 0.06 0.05 -0.02 -0.08 -0.02 0.00 0.02 8 1 -0.10 -0.12 0.12 0.06 0.05 -0.08 0.01 -0.01 0.01 9 1 0.07 0.01 0.04 0.12 0.01 -0.01 -0.08 -0.01 -0.01 10 8 -0.02 0.06 0.00 0.05 -0.01 0.02 0.00 0.00 -0.02 11 8 -0.04 0.13 -0.04 0.03 0.10 -0.02 -0.01 -0.08 0.02 12 8 0.14 -0.06 -0.04 -0.04 0.01 0.04 -0.01 0.01 0.00 13 1 0.20 -0.20 0.03 -0.02 0.06 0.07 -0.04 0.02 -0.04 14 8 0.05 0.02 0.04 -0.04 0.00 0.02 0.00 0.00 0.00 15 1 0.01 -0.01 -0.03 -0.02 0.07 0.07 0.00 -0.01 -0.02 16 6 -0.02 -0.02 -0.01 -0.01 -0.02 -0.02 0.01 0.00 0.00 17 8 0.00 0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 -0.01 -0.06 -0.10 -0.01 -0.01 -0.02 0.00 0.02 0.03 19 6 0.01 -0.02 -0.06 -0.01 0.01 0.04 0.00 0.00 0.01 20 1 -0.02 -0.07 -0.07 0.02 0.05 0.05 0.00 0.02 0.01 21 1 0.00 -0.02 -0.06 -0.01 0.01 0.04 0.00 0.01 0.01 22 1 0.03 0.01 -0.10 -0.03 -0.01 0.07 -0.01 0.00 0.02 23 6 -0.02 0.00 0.00 -0.03 -0.02 -0.01 0.01 0.02 0.02 24 6 -0.03 -0.06 0.05 -0.07 0.05 -0.06 0.04 0.01 0.02 25 6 0.01 -0.04 0.00 -0.04 0.03 -0.07 0.04 -0.01 0.03 26 6 -0.01 0.04 0.00 -0.05 0.03 -0.03 0.01 -0.03 0.06 27 6 -0.03 0.06 0.03 -0.05 0.04 0.00 0.04 -0.04 0.02 28 1 -0.07 -0.03 -0.03 -0.01 -0.05 0.03 -0.01 0.04 -0.01 29 1 -0.02 -0.09 -0.03 -0.07 0.08 -0.04 0.14 -0.01 0.01 30 1 -0.04 0.08 -0.05 -0.09 0.05 -0.05 0.06 -0.04 0.08 31 1 -0.03 0.04 0.04 -0.09 0.07 0.02 0.07 -0.06 0.00 32 1 -0.10 -0.07 -0.01 -0.12 -0.04 -0.08 -0.02 -0.02 -0.02 33 8 0.05 -0.09 -0.01 -0.11 0.06 -0.02 0.07 0.00 -0.01 34 8 -0.07 0.03 0.15 -0.14 0.16 0.01 -0.03 0.16 0.13 35 8 0.05 0.02 0.02 -0.01 -0.06 -0.02 -0.10 -0.03 -0.09 36 1 0.03 -0.01 0.06 -0.04 -0.07 0.05 -0.07 -0.10 -0.16 37 8 0.03 -0.02 0.00 0.06 -0.02 0.04 -0.10 -0.03 -0.03 38 1 0.03 -0.03 -0.07 -0.07 -0.12 -0.22 0.01 0.05 0.15 39 6 -0.02 0.01 0.00 0.01 -0.04 0.04 -0.01 0.03 -0.01 40 8 -0.02 0.01 0.00 0.03 -0.02 0.05 0.01 0.00 0.00 41 8 -0.05 0.01 -0.02 0.05 -0.07 0.13 -0.02 0.07 -0.10 42 6 0.00 0.01 -0.02 0.02 -0.06 0.02 -0.01 0.02 0.03 43 1 0.00 0.03 -0.04 0.02 -0.07 0.02 0.00 0.01 0.06 44 1 0.01 0.01 -0.01 0.01 -0.05 -0.01 -0.01 0.02 0.06 45 1 0.01 0.00 -0.01 0.02 -0.09 0.03 -0.02 0.05 0.02 46 6 0.02 0.00 -0.12 -0.01 -0.01 -0.02 0.01 0.03 -0.02 47 6 -0.03 0.01 -0.01 0.05 0.02 -0.01 0.00 -0.04 -0.04 48 6 -0.04 0.03 -0.02 0.02 0.01 0.00 0.03 -0.01 -0.04 49 6 -0.06 0.01 -0.01 0.00 -0.03 0.03 0.03 -0.04 0.02 50 6 -0.08 -0.05 0.02 -0.04 -0.01 -0.01 0.03 0.00 0.01 51 1 0.02 -0.07 -0.22 -0.01 -0.01 -0.01 0.03 0.04 0.00 52 1 -0.07 0.01 -0.04 0.01 0.00 -0.02 0.04 0.00 -0.06 53 1 -0.08 -0.01 -0.01 0.01 -0.05 0.04 -0.02 -0.06 0.02 54 1 -0.14 -0.10 0.03 0.05 0.01 -0.06 0.05 -0.04 -0.03 55 1 -0.05 0.00 -0.02 0.06 0.02 -0.01 -0.01 -0.03 -0.02 56 8 -0.01 0.05 -0.06 0.02 -0.03 -0.03 0.00 -0.03 -0.04 57 8 -0.05 0.02 0.05 0.05 0.01 0.04 -0.02 -0.04 -0.05 58 1 -0.22 0.09 0.12 0.02 -0.01 0.05 -0.50 0.41 0.16 59 8 0.07 0.06 0.03 0.02 0.01 0.00 0.04 0.03 0.03 60 1 0.03 0.04 0.17 0.03 0.01 -0.01 -0.07 0.10 0.20 61 8 -0.01 0.00 0.00 0.04 -0.06 -0.05 0.10 -0.06 0.00 62 1 0.10 0.00 0.05 0.68 -0.14 0.22 0.39 -0.10 0.12 63 6 0.11 -0.04 -0.09 0.00 -0.01 0.00 -0.02 0.01 0.00 64 8 0.11 -0.08 -0.07 0.00 0.01 -0.01 -0.02 0.01 0.00 65 8 0.08 -0.14 -0.03 -0.01 -0.01 0.02 -0.04 0.01 0.04 66 6 0.01 0.08 0.14 -0.02 0.01 0.01 -0.02 -0.01 -0.02 67 1 0.04 0.12 0.19 -0.02 0.01 0.01 -0.05 0.00 0.01 68 1 0.12 0.18 0.26 -0.01 0.02 0.02 -0.03 -0.06 -0.03 69 1 -0.22 0.07 0.13 -0.03 0.01 0.01 0.02 0.02 -0.04 70 19 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 361.3781 367.4270 376.4021 Red. masses -- 1.7793 2.5743 7.2927 Frc consts -- 0.1369 0.2048 0.6088 IR Inten -- 87.6497 99.9421 23.6240 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.03 0.01 0.01 -0.01 0.01 0.00 2 6 -0.02 -0.02 -0.01 0.01 0.01 0.00 -0.05 -0.04 -0.05 3 6 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.03 0.02 -0.03 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 0.04 5 6 0.01 0.00 0.00 -0.03 0.00 0.01 -0.03 -0.02 0.05 6 1 -0.01 0.01 -0.02 -0.01 -0.01 0.02 -0.10 0.06 -0.04 7 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.01 0.06 8 1 0.02 -0.01 0.01 -0.04 0.00 0.01 -0.05 -0.05 0.06 9 1 -0.04 -0.01 0.00 0.03 0.01 -0.01 -0.13 -0.02 -0.04 10 8 0.01 0.00 -0.02 -0.02 0.00 0.02 -0.05 0.00 -0.06 11 8 -0.01 -0.04 0.01 0.01 0.03 -0.02 0.02 -0.16 0.08 12 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 13 1 -0.04 0.02 -0.04 0.05 -0.04 0.04 -0.02 0.01 -0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.03 -0.04 16 6 0.01 0.00 0.00 -0.01 0.01 0.01 0.02 0.02 0.01 17 8 0.00 -0.01 -0.01 0.01 0.02 0.02 0.00 0.00 0.00 18 8 0.00 0.02 0.02 0.00 -0.01 -0.01 0.01 0.04 0.05 19 6 0.00 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 -0.01 20 1 0.00 0.02 0.02 -0.01 -0.04 -0.03 0.00 0.00 -0.01 21 1 0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 0.01 -0.01 22 1 -0.02 -0.01 0.03 0.03 0.01 -0.05 0.00 0.01 -0.01 23 6 -0.01 0.03 0.02 0.04 -0.02 -0.01 0.13 0.06 -0.01 24 6 0.00 0.02 -0.02 0.05 -0.03 0.05 -0.03 0.15 -0.05 25 6 -0.01 0.01 0.00 0.05 -0.03 0.04 -0.07 0.13 -0.03 26 6 0.00 -0.01 0.00 0.03 -0.01 0.05 0.01 0.02 -0.02 27 6 0.01 -0.01 0.00 0.04 -0.01 0.02 0.07 0.01 -0.03 28 1 -0.04 0.04 -0.03 0.08 -0.03 0.03 0.21 0.02 0.10 29 1 0.00 0.03 0.01 0.11 -0.06 0.01 -0.05 0.24 0.04 30 1 0.00 -0.02 0.01 0.05 0.00 0.05 0.06 -0.01 0.01 31 1 0.02 0.00 -0.02 0.04 -0.05 0.04 0.11 0.09 -0.10 32 1 -0.03 0.04 -0.05 0.05 -0.07 0.07 -0.06 0.15 -0.08 33 8 0.06 0.01 -0.04 -0.03 -0.02 0.06 0.06 0.23 -0.01 34 8 -0.03 0.02 0.01 0.03 0.07 0.05 -0.03 -0.06 0.06 35 8 -0.02 -0.01 -0.01 -0.02 0.00 -0.05 -0.18 -0.11 -0.04 36 1 -0.02 -0.02 -0.01 0.00 -0.05 -0.09 -0.14 -0.13 -0.16 37 8 0.00 0.00 0.01 -0.07 -0.01 -0.03 0.10 -0.03 0.03 38 1 -0.01 -0.01 0.00 -0.03 0.02 0.07 0.17 -0.02 -0.02 39 6 -0.01 0.02 0.03 0.01 -0.01 -0.04 0.06 -0.05 -0.04 40 8 0.03 -0.05 0.04 -0.05 0.07 -0.07 -0.04 0.01 -0.05 41 8 -0.02 0.07 -0.09 0.02 -0.07 0.07 0.06 -0.15 0.15 42 6 0.02 -0.02 0.11 -0.03 0.04 -0.15 -0.01 0.01 -0.09 43 1 0.03 -0.03 0.15 -0.04 0.06 -0.21 -0.01 0.04 -0.13 44 1 0.02 -0.02 0.15 -0.03 0.05 -0.21 0.02 0.00 -0.11 45 1 -0.01 0.04 0.09 0.00 -0.03 -0.12 0.02 -0.02 -0.08 46 6 -0.01 -0.01 -0.02 0.01 0.02 -0.02 0.00 -0.01 0.01 47 6 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.12 0.01 0.01 48 6 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.10 0.05 -0.02 49 6 -0.01 -0.01 0.00 0.03 -0.03 -0.01 -0.07 0.02 0.00 50 6 -0.02 -0.01 -0.01 0.03 0.01 -0.03 -0.03 -0.05 0.09 51 1 0.00 -0.02 -0.02 0.03 0.03 0.03 -0.01 -0.06 -0.07 52 1 -0.02 0.00 0.02 0.04 0.01 -0.01 -0.13 0.00 0.05 53 1 -0.01 -0.03 0.00 0.03 -0.04 -0.01 -0.15 0.03 0.01 54 1 -0.01 -0.02 -0.02 0.02 -0.03 -0.05 -0.06 -0.03 0.13 55 1 0.01 0.02 -0.01 0.03 0.01 -0.01 -0.14 -0.03 -0.03 56 8 -0.03 -0.01 -0.01 -0.03 -0.05 -0.04 -0.03 0.11 0.10 57 8 -0.02 0.04 0.03 -0.02 0.03 0.01 -0.09 -0.03 -0.03 58 1 0.66 -0.56 -0.26 0.60 -0.50 -0.24 0.00 -0.08 -0.07 59 8 0.01 0.00 0.00 -0.01 0.00 0.02 0.06 0.02 -0.04 60 1 0.07 -0.07 -0.05 0.02 -0.03 -0.03 0.06 -0.04 0.07 61 8 0.02 -0.02 0.00 0.03 -0.04 0.00 0.15 0.00 0.02 62 1 0.11 -0.03 0.04 0.08 -0.03 0.02 -0.14 -0.07 -0.09 63 6 0.01 0.00 -0.01 -0.02 0.01 0.00 0.05 -0.02 -0.04 64 8 0.02 -0.02 -0.01 -0.02 0.01 0.01 0.06 -0.05 -0.04 65 8 0.00 0.00 0.01 -0.03 0.02 0.04 0.05 -0.08 -0.07 66 6 0.00 0.03 0.03 -0.02 0.02 0.01 0.04 0.00 0.03 67 1 0.03 0.03 0.01 0.00 0.01 -0.02 0.05 0.00 0.04 68 1 0.02 0.09 0.07 -0.02 0.05 0.01 0.07 0.03 0.07 69 1 -0.08 0.00 0.06 -0.04 0.00 0.03 -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 52 53 54 A A A Frequencies -- 393.2622 419.1423 429.7981 Red. masses -- 6.4875 5.4356 4.3668 Frc consts -- 0.5911 0.5626 0.4753 IR Inten -- 6.8138 3.1598 34.9306 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.10 -0.03 0.10 0.08 0.02 -0.04 2 6 0.02 0.02 0.05 0.05 0.00 0.12 -0.05 -0.04 0.14 3 6 0.02 -0.01 0.02 0.05 -0.04 0.08 -0.05 -0.03 0.10 4 6 0.01 0.00 -0.03 0.04 0.03 -0.05 -0.02 0.07 0.03 5 6 0.04 0.02 -0.04 -0.01 0.08 -0.06 0.09 0.11 -0.01 6 1 0.08 -0.05 0.03 0.16 -0.12 0.11 -0.03 -0.11 0.14 7 1 0.02 0.00 -0.05 0.10 0.02 -0.14 -0.02 0.06 0.02 8 1 0.06 0.05 -0.05 -0.04 0.08 -0.11 0.20 0.23 0.02 9 1 0.05 0.02 0.05 0.02 0.01 0.18 -0.09 -0.02 0.23 10 8 0.05 0.01 0.04 0.04 0.03 0.15 0.12 0.05 0.05 11 8 -0.04 0.07 -0.05 -0.04 -0.05 -0.17 -0.11 -0.05 0.02 12 8 -0.03 0.00 0.01 -0.13 0.02 0.00 -0.11 -0.04 0.03 13 1 0.01 0.01 0.06 -0.08 0.07 0.06 -0.04 -0.06 0.11 14 8 0.00 0.00 -0.01 0.05 0.05 -0.02 0.11 0.05 -0.09 15 1 0.02 0.01 0.01 0.09 0.02 0.03 0.11 -0.14 -0.11 16 6 -0.01 -0.02 -0.01 -0.10 0.01 0.09 0.01 -0.05 -0.08 17 8 0.00 -0.01 -0.01 0.02 0.13 0.18 -0.04 -0.10 -0.12 18 8 -0.01 -0.03 -0.04 -0.06 -0.13 -0.13 0.00 -0.03 -0.10 19 6 -0.01 0.00 0.01 0.04 -0.02 -0.10 -0.06 -0.01 0.08 20 1 0.00 0.01 0.01 -0.10 -0.25 -0.13 0.05 0.15 0.10 21 1 -0.01 0.00 0.01 0.03 -0.07 -0.15 -0.06 0.02 0.11 22 1 -0.01 -0.01 0.02 0.22 0.09 -0.29 -0.18 -0.09 0.20 23 6 -0.10 -0.04 0.00 0.07 0.02 -0.03 -0.05 -0.01 0.02 24 6 0.05 -0.03 -0.01 -0.03 0.05 -0.03 0.03 0.02 0.03 25 6 0.06 -0.03 0.00 0.00 0.03 0.02 0.00 0.04 0.00 26 6 -0.01 0.00 0.04 0.05 -0.08 0.01 0.00 0.08 -0.04 27 6 -0.06 -0.02 0.03 0.08 -0.11 -0.11 -0.08 0.03 0.01 28 1 -0.11 -0.04 -0.02 0.13 0.11 -0.05 -0.09 -0.07 0.04 29 1 0.09 -0.06 -0.03 0.06 0.09 0.05 -0.07 0.01 0.00 30 1 -0.02 0.01 0.02 0.11 -0.15 0.08 0.02 0.10 -0.05 31 1 -0.08 -0.08 0.07 0.17 -0.15 -0.18 -0.05 0.01 -0.01 32 1 0.08 -0.07 0.03 -0.04 0.06 -0.05 0.02 0.03 0.02 33 8 -0.09 -0.06 0.01 0.02 0.06 -0.02 0.03 -0.01 0.00 34 8 0.05 0.08 -0.04 -0.03 -0.01 0.00 0.04 0.01 0.10 35 8 0.06 0.01 -0.04 -0.05 -0.02 -0.01 -0.01 -0.01 0.02 36 1 0.06 -0.02 -0.02 -0.03 -0.02 -0.07 0.01 -0.04 -0.03 37 8 -0.10 0.01 -0.03 0.00 0.00 0.00 0.05 0.04 -0.03 38 1 -0.12 0.01 0.03 -0.07 -0.02 0.02 0.05 0.03 -0.09 39 6 -0.04 0.00 0.01 0.00 0.02 0.02 0.01 -0.02 -0.02 40 8 0.03 0.01 0.01 0.01 -0.01 0.03 0.00 0.00 -0.03 41 8 0.01 0.04 -0.02 -0.01 0.03 -0.02 0.02 -0.03 0.01 42 6 0.00 -0.01 0.02 0.02 -0.02 0.04 -0.01 0.01 -0.02 43 1 0.00 -0.03 0.04 0.02 -0.01 0.04 -0.01 0.01 -0.01 44 1 -0.03 0.01 0.00 0.02 -0.02 0.05 -0.01 0.01 -0.01 45 1 -0.01 -0.01 0.02 0.01 0.00 0.03 -0.01 0.02 -0.02 46 6 0.07 0.09 0.07 -0.02 -0.03 0.00 0.02 0.02 -0.01 47 6 -0.17 -0.03 0.10 0.00 0.01 -0.01 0.00 -0.01 -0.03 48 6 -0.12 0.00 0.06 0.00 0.01 -0.01 0.02 -0.01 -0.03 49 6 -0.02 0.07 -0.02 -0.01 -0.01 0.00 0.02 -0.03 -0.02 50 6 0.06 0.10 0.02 -0.01 -0.03 0.01 0.03 -0.02 0.03 51 1 0.16 0.05 0.11 -0.03 -0.02 -0.01 0.00 0.02 -0.01 52 1 -0.10 -0.03 0.17 0.00 0.01 -0.01 0.04 0.02 -0.03 53 1 -0.05 0.08 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.02 54 1 0.09 0.17 0.05 0.00 -0.02 0.01 -0.01 -0.06 0.03 55 1 -0.18 -0.03 0.10 0.00 0.00 -0.02 -0.01 -0.02 -0.05 56 8 -0.06 0.12 0.21 0.01 0.01 0.00 0.01 0.01 -0.02 57 8 -0.13 -0.08 -0.13 0.01 0.00 0.01 -0.03 0.01 0.03 58 1 0.10 -0.06 -0.22 -0.02 0.00 0.02 0.06 -0.11 -0.01 59 8 -0.06 -0.08 -0.02 0.02 0.01 -0.01 0.02 0.01 -0.02 60 1 0.08 -0.20 -0.24 -0.02 0.04 0.07 -0.13 0.14 0.20 61 8 0.23 0.05 -0.03 0.01 -0.02 0.00 0.02 -0.04 0.00 62 1 0.35 -0.04 0.02 -0.17 -0.02 -0.07 -0.42 -0.02 -0.18 63 6 0.06 0.02 -0.02 -0.01 -0.01 0.00 -0.01 0.01 0.00 64 8 0.02 -0.02 0.01 0.01 0.00 -0.01 -0.02 0.01 0.01 65 8 0.08 -0.13 -0.10 -0.01 0.01 0.00 -0.01 0.01 0.02 66 6 0.06 -0.05 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 67 1 0.05 -0.06 -0.04 0.00 0.01 0.01 -0.01 -0.01 -0.01 68 1 0.04 -0.05 -0.03 0.01 0.01 0.01 -0.02 -0.01 -0.02 69 1 0.09 -0.05 -0.01 -0.02 0.00 0.00 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 55 56 57 A A A Frequencies -- 445.3978 451.8221 456.2648 Red. masses -- 1.8146 2.1467 3.4669 Frc consts -- 0.2121 0.2582 0.4252 IR Inten -- 75.1866 94.9722 23.5854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 0.04 -0.02 0.00 -0.05 0.03 2 6 0.00 0.02 -0.03 0.02 0.00 0.01 -0.03 -0.02 0.00 3 6 0.02 0.01 -0.04 -0.02 -0.01 0.04 0.01 -0.01 -0.03 4 6 0.01 -0.03 -0.03 -0.01 0.02 0.04 0.02 0.00 -0.04 5 6 0.01 -0.04 -0.02 -0.03 0.03 0.04 0.04 -0.01 -0.04 6 1 0.05 0.03 -0.06 -0.06 -0.02 0.06 0.04 0.01 -0.04 7 1 0.00 -0.03 -0.02 0.00 0.02 0.03 0.01 -0.01 -0.04 8 1 -0.03 -0.08 -0.03 0.01 0.07 0.04 0.01 -0.04 -0.04 9 1 -0.01 0.01 -0.05 0.05 -0.01 0.01 -0.08 -0.01 0.03 10 8 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.01 -0.01 11 8 0.00 0.02 0.00 0.02 0.02 -0.01 -0.04 -0.06 0.01 12 8 0.04 0.02 -0.01 -0.02 -0.02 0.00 -0.01 0.01 0.01 13 1 0.01 0.04 -0.04 0.02 -0.05 0.05 -0.07 0.06 -0.05 14 8 -0.04 -0.02 0.03 0.03 0.01 -0.03 0.00 0.00 0.01 15 1 -0.04 0.06 0.05 0.03 -0.06 -0.04 0.00 0.04 0.02 16 6 0.00 0.00 0.03 0.00 0.00 -0.03 -0.01 -0.01 0.04 17 8 0.01 0.03 0.03 -0.01 -0.04 -0.04 0.01 0.05 0.06 18 8 -0.01 0.01 0.03 0.01 0.00 -0.01 -0.02 -0.01 -0.01 19 6 0.02 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 -0.03 20 1 -0.01 -0.04 -0.02 0.02 0.05 0.03 -0.03 -0.07 -0.03 21 1 0.02 0.00 -0.03 -0.02 0.01 0.03 0.02 -0.01 -0.04 22 1 0.05 0.03 -0.05 -0.06 -0.03 0.06 0.07 0.04 -0.08 23 6 -0.05 -0.02 -0.01 0.04 0.02 0.01 0.02 0.00 0.01 24 6 -0.01 0.01 0.00 0.02 0.00 -0.04 0.05 -0.03 0.06 25 6 0.01 0.01 0.01 0.03 -0.02 -0.02 -0.09 0.00 -0.01 26 6 0.01 0.02 -0.01 0.00 -0.06 0.05 -0.06 0.04 -0.08 27 6 -0.03 0.00 0.00 0.06 -0.02 0.02 -0.06 0.04 -0.06 28 1 -0.06 -0.02 -0.02 0.07 0.04 0.02 -0.01 -0.03 0.01 29 1 -0.02 0.01 0.01 0.11 0.02 -0.01 -0.18 -0.09 -0.06 30 1 0.02 0.03 -0.02 -0.02 -0.07 0.06 -0.07 0.04 -0.07 31 1 -0.06 -0.02 0.03 0.07 -0.02 0.01 -0.03 0.10 -0.10 32 1 -0.01 0.00 0.00 0.02 -0.02 -0.03 0.08 0.02 0.08 33 8 -0.04 -0.02 -0.01 0.01 0.06 0.01 0.05 -0.06 0.02 34 8 -0.01 0.03 0.03 0.01 -0.05 -0.08 0.09 -0.05 0.00 35 8 0.02 0.00 0.02 0.04 0.01 -0.03 -0.07 0.01 0.01 36 1 0.03 -0.03 -0.02 0.01 0.00 0.05 -0.10 0.03 0.09 37 8 0.01 0.02 -0.02 -0.08 -0.03 0.02 0.10 0.00 0.03 38 1 0.00 0.02 -0.02 -0.08 -0.02 0.08 0.15 -0.02 -0.08 39 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.00 -0.01 40 8 0.01 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 -0.02 41 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 42 6 0.00 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.01 -0.02 43 1 0.00 -0.02 0.03 0.00 0.01 -0.01 -0.01 0.03 -0.03 44 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 0.01 -0.01 45 1 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.02 -0.02 46 6 0.02 0.01 0.02 -0.02 0.00 0.02 0.05 0.13 -0.04 47 6 -0.02 -0.01 -0.03 -0.02 0.02 -0.01 -0.01 -0.02 -0.03 48 6 0.01 0.00 -0.04 -0.03 0.01 -0.02 0.00 -0.04 -0.01 49 6 0.01 -0.04 -0.02 -0.04 0.00 0.02 -0.02 0.01 0.04 50 6 0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 0.06 0.01 51 1 -0.02 0.03 0.01 -0.05 0.01 0.00 0.06 0.10 -0.06 52 1 0.04 0.02 -0.01 -0.03 -0.01 0.01 -0.02 -0.05 -0.05 53 1 -0.03 -0.02 -0.02 -0.06 -0.07 0.03 -0.05 -0.04 0.05 54 1 0.04 -0.01 0.01 0.01 0.04 0.00 -0.04 0.00 -0.01 55 1 -0.03 -0.03 -0.07 -0.02 0.00 -0.04 -0.02 -0.01 0.01 56 8 0.03 0.05 0.01 0.02 0.04 0.01 -0.01 0.02 -0.10 57 8 -0.04 0.00 0.05 0.00 0.00 0.04 -0.06 0.01 0.03 58 1 0.08 -0.15 0.00 0.04 -0.08 0.02 0.04 -0.12 -0.01 59 8 0.03 -0.01 -0.07 0.03 -0.01 -0.06 -0.02 -0.02 0.04 60 1 -0.42 0.39 0.55 -0.36 0.32 0.49 -0.04 -0.01 0.07 61 8 0.03 -0.06 -0.01 -0.09 0.00 0.02 -0.05 0.01 0.02 62 1 -0.40 -0.05 -0.18 0.51 -0.01 0.26 0.64 -0.01 0.30 63 6 0.00 0.00 0.03 0.01 -0.01 0.02 0.06 0.08 0.04 64 8 -0.02 0.02 0.03 0.00 0.01 0.02 -0.07 0.05 0.11 65 8 0.02 -0.01 -0.01 0.03 -0.02 -0.04 0.07 -0.08 -0.03 66 6 0.01 -0.01 -0.02 0.02 -0.01 0.00 0.00 -0.02 -0.03 67 1 0.00 -0.02 -0.03 0.01 -0.01 -0.01 0.00 -0.05 -0.07 68 1 -0.02 -0.03 -0.05 0.00 -0.02 -0.02 -0.08 -0.08 -0.12 69 1 0.06 -0.01 -0.01 0.05 -0.01 0.00 0.16 -0.02 -0.02 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 473.6731 480.3507 500.2880 Red. masses -- 4.0209 4.5311 4.6034 Frc consts -- 0.5315 0.6160 0.6788 IR Inten -- 30.9523 11.9541 43.7614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.03 0.04 -0.08 0.02 -0.01 0.06 -0.03 2 6 0.07 0.02 0.00 -0.08 0.01 0.01 0.03 0.04 0.05 3 6 0.01 0.00 0.06 -0.01 0.02 -0.06 0.04 0.06 0.05 4 6 -0.01 0.01 0.07 0.00 -0.02 -0.08 -0.02 -0.04 0.01 5 6 -0.09 0.02 0.07 0.10 -0.03 -0.08 -0.04 -0.04 0.00 6 1 -0.06 -0.02 0.08 0.09 0.03 -0.09 0.10 0.02 0.06 7 1 0.02 0.02 0.05 -0.05 -0.04 -0.04 -0.03 -0.05 0.00 8 1 -0.07 0.06 0.06 0.09 -0.06 -0.07 -0.03 -0.01 -0.02 9 1 0.13 0.00 -0.04 -0.12 0.02 0.03 -0.03 0.06 0.01 10 8 -0.06 -0.02 0.03 0.07 0.02 -0.01 0.00 -0.03 0.09 11 8 0.09 0.03 -0.03 -0.11 0.02 0.01 0.00 -0.02 -0.04 12 8 0.00 -0.01 -0.02 0.02 0.02 0.01 0.06 0.08 -0.06 13 1 0.00 -0.05 -0.02 0.08 0.01 0.07 0.13 -0.04 0.02 14 8 0.01 0.01 -0.02 -0.03 -0.03 0.03 -0.07 -0.05 0.02 15 1 0.01 -0.05 -0.02 -0.03 0.05 0.03 -0.06 0.01 0.04 16 6 0.00 0.03 -0.05 0.00 -0.03 0.04 -0.01 0.04 -0.05 17 8 -0.01 -0.05 -0.06 0.01 0.04 0.04 0.00 -0.04 -0.04 18 8 0.03 0.00 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 19 6 -0.02 -0.01 0.02 0.02 0.01 -0.02 -0.01 -0.01 0.02 20 1 0.03 0.06 0.03 -0.02 -0.04 -0.02 0.03 0.05 0.03 21 1 -0.02 0.01 0.04 0.02 0.00 -0.03 -0.01 0.01 0.04 22 1 -0.08 -0.04 0.08 0.06 0.03 -0.05 -0.06 -0.03 0.06 23 6 0.02 -0.01 -0.04 -0.07 0.01 0.06 -0.06 -0.04 -0.04 24 6 -0.07 0.02 -0.03 0.05 0.05 -0.08 0.05 0.01 0.04 25 6 0.00 -0.01 0.01 0.10 0.04 -0.06 0.02 0.04 0.08 26 6 0.03 -0.06 0.00 0.00 0.00 0.10 0.12 0.06 -0.01 27 6 0.06 -0.05 -0.03 -0.04 0.01 0.13 0.00 -0.05 -0.04 28 1 0.06 0.06 -0.07 -0.08 -0.05 0.11 -0.06 -0.01 -0.07 29 1 0.04 0.04 0.04 0.18 0.13 0.00 0.03 0.01 0.05 30 1 0.04 -0.10 0.03 -0.03 0.04 0.06 0.22 0.06 0.00 31 1 0.03 -0.05 0.00 0.00 -0.06 0.11 -0.02 -0.16 0.02 32 1 -0.08 0.02 -0.04 0.01 0.00 -0.10 0.10 0.05 0.07 33 8 -0.05 0.01 -0.02 0.02 0.14 -0.03 -0.07 -0.07 0.00 34 8 -0.06 -0.01 -0.02 0.03 -0.10 0.02 0.07 -0.02 -0.03 35 8 0.01 0.00 0.01 0.15 -0.03 -0.04 -0.12 -0.01 -0.02 36 1 0.02 -0.02 -0.04 0.12 -0.10 0.03 -0.10 -0.09 -0.08 37 8 -0.01 0.00 0.00 -0.14 -0.03 0.00 0.09 0.08 -0.09 38 1 -0.06 0.00 0.04 -0.13 -0.01 0.08 0.00 0.05 -0.13 39 6 -0.01 0.01 0.02 -0.03 -0.03 -0.01 -0.03 0.00 0.01 40 8 0.01 -0.01 0.03 0.02 0.01 -0.02 0.01 0.00 0.01 41 8 -0.01 0.03 0.00 0.04 -0.03 0.02 0.00 0.02 -0.01 42 6 0.01 -0.02 0.03 -0.01 0.01 -0.02 0.01 -0.01 0.02 43 1 0.01 -0.02 0.04 -0.01 -0.01 0.00 0.01 -0.02 0.02 44 1 0.01 -0.02 0.03 -0.02 0.02 -0.03 0.00 -0.01 0.01 45 1 0.01 -0.02 0.03 -0.02 0.01 -0.02 0.00 -0.01 0.02 46 6 0.03 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.02 0.05 47 6 0.01 -0.02 -0.05 0.00 0.00 -0.06 -0.04 0.02 -0.04 48 6 0.00 -0.04 -0.02 -0.02 0.00 -0.05 -0.03 0.06 -0.07 49 6 -0.02 -0.03 0.01 -0.05 -0.05 0.01 -0.03 -0.09 -0.01 50 6 -0.05 0.00 0.01 -0.02 -0.05 0.05 0.06 -0.04 0.00 51 1 -0.01 0.05 -0.11 -0.04 0.00 -0.08 0.00 0.00 0.08 52 1 -0.02 -0.04 -0.08 -0.05 0.00 -0.10 0.02 0.10 -0.05 53 1 -0.04 0.01 0.00 -0.12 -0.06 0.02 -0.10 -0.20 0.00 54 1 -0.04 -0.05 -0.03 -0.05 -0.08 0.06 0.08 0.01 0.01 55 1 -0.02 0.00 0.00 -0.01 -0.01 -0.06 -0.04 -0.03 -0.11 56 8 0.02 0.03 -0.13 0.03 0.04 -0.05 0.04 0.07 0.10 57 8 -0.05 0.03 0.03 -0.04 0.03 0.03 -0.05 0.00 0.01 58 1 -0.08 -0.05 0.05 -0.11 -0.05 0.06 -0.08 -0.06 0.02 59 8 -0.01 0.01 0.09 0.05 0.08 0.06 0.09 0.12 -0.01 60 1 0.29 -0.29 -0.27 0.42 -0.34 -0.32 0.35 -0.21 -0.21 61 8 0.09 -0.08 -0.02 -0.07 -0.07 0.01 -0.14 -0.10 0.04 62 1 -0.45 -0.11 -0.23 -0.09 -0.07 0.00 0.37 -0.05 0.24 63 6 0.06 0.07 0.08 0.01 0.02 0.02 -0.02 -0.03 0.00 64 8 -0.09 0.08 0.14 -0.03 0.02 0.04 0.01 -0.01 -0.02 65 8 0.10 -0.08 -0.04 0.02 -0.01 -0.01 -0.02 0.03 0.00 66 6 0.01 -0.02 -0.03 0.00 -0.01 -0.01 0.01 -0.01 0.00 67 1 0.00 -0.05 -0.08 0.00 -0.02 -0.02 0.01 0.00 0.00 68 1 -0.10 -0.10 -0.15 -0.03 -0.03 -0.04 0.02 0.00 0.01 69 1 0.21 -0.02 -0.02 0.06 -0.01 0.00 -0.02 -0.01 0.00 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 -- 504.3264 508.9136 523.7307 Red. masses -- 6.4614 4.3247 1.1357 Frc consts -- 0.9683 0.6599 0.1835 IR Inten -- 19.3496 20.2758 91.8876 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.05 0.01 -0.03 0.01 -0.01 0.00 0.00 2 6 -0.03 0.09 0.14 -0.01 -0.01 -0.02 -0.01 0.01 0.00 3 6 0.05 0.15 0.08 -0.01 -0.02 -0.03 0.01 0.01 -0.01 4 6 -0.08 -0.09 -0.03 0.01 0.01 -0.02 0.01 0.00 -0.01 5 6 -0.01 -0.08 -0.05 0.02 0.00 -0.01 -0.01 -0.02 -0.01 6 1 0.24 0.06 0.10 -0.02 0.00 -0.04 0.03 0.01 -0.01 7 1 -0.16 -0.15 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 8 1 0.04 0.00 -0.07 0.01 -0.02 0.00 -0.02 -0.03 -0.01 9 1 -0.20 0.14 0.10 0.01 -0.01 -0.02 -0.02 0.01 -0.02 10 8 0.08 -0.05 0.20 0.00 0.01 -0.03 0.00 -0.01 0.00 11 8 -0.10 -0.05 -0.07 -0.01 0.03 0.02 0.01 -0.01 0.01 12 8 0.16 0.17 -0.13 -0.03 -0.02 0.02 -0.04 0.02 -0.01 13 1 0.07 -0.02 -0.25 0.22 -0.06 0.31 0.63 -0.18 0.74 14 8 -0.15 -0.14 0.05 0.02 0.01 0.00 0.00 0.00 0.01 15 1 -0.14 0.00 0.08 0.02 0.01 0.00 0.01 0.03 0.03 16 6 -0.02 0.06 -0.07 0.01 -0.02 0.02 0.00 0.00 -0.01 17 8 0.00 -0.07 -0.06 0.00 0.01 0.01 0.00 0.00 -0.01 18 8 0.04 -0.03 -0.01 -0.01 0.01 0.01 0.00 0.01 0.02 19 6 -0.02 -0.01 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.04 0.07 0.04 -0.01 -0.01 -0.01 0.01 0.01 0.00 21 1 -0.02 0.01 0.06 0.01 0.00 -0.01 0.00 0.00 0.00 22 1 -0.09 -0.05 0.10 0.02 0.01 -0.02 0.00 0.00 0.01 23 6 0.03 0.02 0.02 -0.10 -0.03 -0.02 0.01 0.00 0.00 24 6 0.01 0.03 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 25 6 -0.01 0.02 -0.04 0.10 0.06 0.09 -0.02 -0.01 -0.01 26 6 -0.03 -0.04 -0.01 0.19 0.10 0.07 -0.02 -0.02 -0.02 27 6 -0.02 -0.04 -0.04 0.04 -0.02 0.08 0.00 -0.01 -0.02 28 1 0.04 0.02 0.04 -0.12 -0.03 -0.04 0.02 0.01 0.00 29 1 0.00 0.05 -0.02 0.20 0.10 0.11 -0.03 -0.01 -0.01 30 1 -0.03 -0.08 0.02 0.29 0.15 0.03 -0.03 -0.03 -0.01 31 1 0.06 -0.03 -0.12 0.00 -0.21 0.19 0.00 0.03 -0.03 32 1 -0.02 0.03 -0.04 -0.01 0.04 -0.01 0.00 0.00 0.00 33 8 0.06 0.07 -0.01 -0.08 -0.01 -0.03 0.01 0.01 0.00 34 8 0.01 -0.05 0.06 0.01 -0.11 -0.02 0.00 0.01 0.01 35 8 0.03 -0.02 -0.01 -0.10 -0.05 -0.05 0.01 0.00 0.01 36 1 0.03 0.05 0.00 -0.04 -0.01 -0.23 0.00 0.01 0.03 37 8 -0.02 -0.02 0.02 0.05 0.09 -0.13 0.00 -0.01 0.02 38 1 -0.02 -0.02 0.04 -0.07 0.07 -0.12 0.01 -0.01 0.02 39 6 0.01 0.00 0.00 -0.06 -0.03 0.00 0.00 0.00 -0.01 40 8 -0.01 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.01 41 8 0.00 -0.01 0.01 0.03 0.01 0.01 0.00 0.01 -0.01 42 6 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 43 1 0.00 0.01 -0.02 0.01 -0.04 0.04 0.00 0.00 0.00 44 1 0.00 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 45 1 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 46 6 -0.01 0.03 -0.05 -0.06 0.00 -0.04 0.01 0.01 0.00 47 6 0.04 -0.01 0.03 0.04 0.02 0.02 0.00 -0.01 0.00 48 6 0.02 -0.04 0.06 -0.02 -0.03 0.06 0.01 0.00 0.00 49 6 0.01 0.09 0.04 -0.04 0.08 0.08 0.01 0.00 0.00 50 6 -0.04 0.03 0.03 -0.11 0.00 0.03 0.01 0.00 0.00 51 1 0.01 -0.01 -0.08 -0.08 -0.03 -0.09 0.02 0.00 0.00 52 1 -0.03 -0.08 0.03 -0.11 -0.10 0.03 0.01 0.00 -0.01 53 1 0.05 0.17 0.03 0.00 0.13 0.07 0.00 0.00 0.00 54 1 -0.11 -0.03 0.04 -0.17 -0.05 0.03 0.01 0.00 0.01 55 1 0.04 0.02 0.08 0.04 0.05 0.07 0.00 -0.01 0.00 56 8 -0.04 -0.07 -0.09 -0.05 -0.07 -0.11 0.01 0.00 0.00 57 8 0.04 0.00 -0.01 0.08 0.01 0.00 -0.01 0.00 0.00 58 1 0.07 0.04 -0.02 0.02 0.08 0.03 0.00 -0.01 -0.01 59 8 -0.07 -0.10 0.01 -0.04 -0.08 0.01 0.00 0.00 0.00 60 1 -0.29 0.18 0.19 -0.22 0.12 0.18 -0.01 0.01 0.00 61 8 0.07 0.10 -0.02 0.05 0.07 0.01 0.00 0.00 0.00 62 1 -0.02 0.05 -0.05 0.16 -0.02 0.06 -0.02 0.01 -0.01 63 6 0.02 0.03 -0.03 0.02 0.01 0.01 0.00 0.01 -0.01 64 8 0.00 -0.02 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 65 8 0.00 -0.01 0.01 0.03 -0.02 -0.03 -0.01 0.00 0.01 66 6 -0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.00 67 1 -0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.00 68 1 0.00 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 69 1 -0.03 0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 64 65 66 A A A Frequencies -- 540.7226 553.0054 564.7261 Red. masses -- 6.0412 6.1506 4.5007 Frc consts -- 1.0407 1.1082 0.8457 IR Inten -- 7.0543 25.5158 3.9193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.01 0.05 -0.02 0.01 0.07 0.00 0.01 2 6 0.08 -0.02 -0.02 -0.03 0.02 -0.01 0.04 0.05 -0.09 3 6 0.07 -0.06 0.01 -0.07 0.04 -0.01 -0.11 0.04 0.00 4 6 0.10 0.01 0.02 -0.10 -0.01 0.02 -0.14 -0.04 0.10 5 6 -0.09 -0.04 0.05 0.07 0.08 -0.02 0.08 0.18 0.02 6 1 0.02 -0.05 0.02 -0.08 0.05 -0.01 -0.21 0.09 -0.01 7 1 0.19 0.06 -0.04 -0.18 -0.06 0.06 -0.24 -0.10 0.15 8 1 -0.17 -0.14 0.02 0.18 0.20 0.00 0.28 0.44 0.02 9 1 0.13 -0.04 -0.05 -0.04 0.03 0.00 0.09 0.04 -0.11 10 8 -0.08 -0.02 -0.02 0.06 0.01 0.00 0.05 0.01 -0.04 11 8 0.05 0.02 -0.06 0.01 -0.01 0.05 0.12 0.01 0.05 12 8 -0.05 -0.02 0.01 0.05 0.00 -0.01 0.07 -0.02 0.00 13 1 -0.20 0.12 -0.15 0.11 -0.11 0.06 0.14 -0.17 0.07 14 8 0.05 0.07 0.02 -0.04 -0.07 -0.04 -0.07 -0.12 -0.09 15 1 0.04 0.12 0.02 -0.04 -0.15 -0.04 -0.06 -0.29 -0.08 16 6 0.01 0.02 -0.03 -0.01 -0.02 0.03 -0.01 -0.02 0.07 17 8 0.01 -0.02 -0.03 -0.01 0.03 0.05 -0.03 0.06 0.10 18 8 0.02 0.02 0.03 -0.02 -0.02 -0.05 -0.03 -0.04 -0.10 19 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.04 -0.02 0.01 20 1 0.03 0.03 0.00 -0.04 -0.05 0.00 -0.09 -0.10 0.00 21 1 0.01 0.01 0.01 -0.01 -0.02 -0.02 -0.04 -0.05 -0.03 22 1 -0.02 -0.01 0.03 0.03 0.01 -0.03 0.04 0.02 -0.06 23 6 -0.10 -0.05 -0.04 0.05 0.02 0.01 -0.02 -0.02 -0.05 24 6 0.06 0.06 -0.03 -0.04 -0.04 0.01 -0.01 0.02 -0.02 25 6 -0.01 0.07 -0.06 0.00 -0.04 0.05 -0.01 0.01 -0.02 26 6 -0.04 -0.02 -0.02 0.04 0.01 0.01 -0.01 -0.04 -0.02 27 6 -0.07 -0.07 -0.05 0.05 0.03 0.03 0.01 -0.03 -0.02 28 1 -0.06 0.00 -0.05 0.04 0.01 0.00 0.01 0.02 -0.06 29 1 -0.03 0.10 -0.04 0.03 -0.07 0.03 -0.02 0.03 0.00 30 1 -0.02 -0.06 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.00 31 1 -0.12 -0.06 0.00 0.06 0.02 0.03 -0.07 0.01 0.06 32 1 0.09 0.08 -0.02 -0.03 -0.04 0.02 0.01 0.03 -0.01 33 8 -0.08 0.06 -0.04 0.02 -0.05 0.03 -0.06 0.01 -0.02 34 8 0.12 -0.11 0.11 -0.06 0.05 -0.11 0.03 -0.05 0.04 35 8 0.03 -0.03 -0.01 -0.05 0.02 0.00 0.00 0.00 0.00 36 1 0.01 0.00 0.04 -0.04 -0.05 -0.03 0.00 0.04 0.01 37 8 -0.03 -0.01 0.02 0.03 0.01 -0.02 0.00 0.00 0.01 38 1 -0.05 -0.02 0.00 0.03 0.02 0.00 -0.03 0.00 0.02 39 6 -0.07 -0.02 0.01 0.04 0.01 0.00 -0.03 0.00 0.01 40 8 0.03 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.02 41 8 0.03 0.02 0.01 -0.02 -0.01 -0.01 0.00 0.02 0.00 42 6 0.01 -0.02 0.03 0.00 0.01 -0.01 0.01 -0.02 0.02 43 1 0.01 -0.04 0.05 0.00 0.02 -0.02 0.01 -0.02 0.02 44 1 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 45 1 -0.01 -0.02 0.02 0.01 0.01 -0.01 0.01 -0.02 0.02 46 6 0.13 0.07 -0.03 0.01 -0.07 0.04 0.08 0.07 -0.03 47 6 0.07 -0.10 -0.05 0.09 -0.08 -0.07 -0.01 -0.01 0.02 48 6 0.00 -0.09 -0.06 -0.08 -0.15 -0.08 0.02 0.04 0.01 49 6 -0.04 0.07 0.03 -0.11 0.03 -0.11 0.02 0.00 0.06 50 6 0.06 0.02 0.15 -0.03 0.05 -0.05 0.03 0.00 0.07 51 1 0.17 -0.02 -0.10 -0.15 0.06 0.04 0.20 -0.07 -0.08 52 1 -0.08 -0.12 -0.17 -0.21 -0.24 -0.20 0.05 0.07 0.02 53 1 -0.16 0.11 0.04 -0.16 0.00 -0.10 0.00 0.03 0.06 54 1 -0.07 0.00 0.21 0.03 0.20 0.03 0.00 -0.05 0.05 55 1 0.11 -0.09 -0.05 0.13 -0.05 -0.05 0.00 -0.02 -0.01 56 8 0.13 0.01 0.00 0.23 0.14 0.00 -0.04 -0.06 0.03 57 8 -0.11 0.03 0.06 -0.10 0.08 0.14 0.00 -0.02 -0.03 58 1 0.00 -0.14 0.02 -0.12 -0.14 0.15 0.05 0.02 -0.06 59 8 -0.05 -0.05 0.05 -0.06 -0.11 0.13 0.02 0.04 -0.04 60 1 -0.07 -0.02 0.08 0.01 -0.20 0.08 -0.02 0.08 0.01 61 8 0.00 0.08 0.00 0.12 0.07 0.00 -0.04 -0.02 0.00 62 1 0.20 0.05 0.08 0.10 0.08 -0.01 0.00 -0.05 0.02 63 6 0.01 0.08 -0.13 -0.05 -0.12 0.03 0.05 0.13 -0.08 64 8 0.02 -0.09 -0.11 0.02 -0.01 -0.07 -0.01 -0.03 -0.01 65 8 -0.11 0.06 0.13 -0.03 0.08 0.03 -0.03 -0.02 0.06 66 6 -0.08 -0.01 -0.03 -0.03 0.00 -0.02 -0.04 -0.01 -0.02 67 1 -0.08 0.01 0.00 -0.03 0.01 0.00 -0.04 -0.01 -0.02 68 1 0.00 0.02 0.04 0.01 0.01 0.02 -0.03 -0.01 -0.01 69 1 -0.19 -0.01 -0.04 -0.09 -0.01 -0.02 -0.03 -0.01 -0.02 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 -- 587.4677 612.8389 618.3863 Red. masses -- 5.6309 6.1559 5.1775 Frc consts -- 1.1450 1.3622 1.1665 IR Inten -- 11.2527 44.0460 13.2083 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 -0.09 -0.20 -0.01 -0.06 -0.11 -0.01 2 6 0.05 0.01 -0.05 0.02 0.02 0.08 0.05 0.02 0.03 3 6 0.00 0.00 0.00 -0.08 0.03 0.06 -0.04 0.02 0.05 4 6 0.00 -0.02 0.06 -0.18 0.09 -0.08 -0.11 0.04 -0.02 5 6 0.01 0.05 0.03 -0.07 0.04 -0.08 -0.05 0.05 -0.03 6 1 -0.07 0.02 0.00 -0.02 -0.03 0.09 -0.04 -0.01 0.07 7 1 0.01 -0.02 0.06 -0.24 0.00 -0.13 -0.13 -0.01 -0.06 8 1 0.05 0.14 0.00 0.00 0.00 0.06 0.01 0.07 0.04 9 1 0.07 0.01 -0.07 0.06 0.02 0.11 0.07 0.01 0.03 10 8 -0.01 -0.01 -0.03 0.08 0.03 0.04 0.04 0.01 0.01 11 8 0.06 0.00 -0.01 0.03 0.03 0.02 0.06 -0.01 0.01 12 8 0.01 0.00 0.00 0.02 -0.02 0.00 0.01 -0.01 -0.01 13 1 0.03 -0.02 0.02 -0.06 -0.10 -0.09 0.00 -0.07 -0.02 14 8 -0.02 -0.03 -0.03 0.03 0.00 0.02 0.01 -0.01 0.00 15 1 -0.02 -0.06 -0.02 0.01 -0.13 -0.04 0.00 -0.11 -0.03 16 6 -0.01 0.01 0.02 -0.01 -0.15 -0.05 -0.02 -0.09 -0.03 17 8 -0.02 0.02 0.04 0.08 -0.02 -0.11 0.05 -0.01 -0.05 18 8 0.00 -0.02 -0.04 -0.12 0.05 0.20 -0.08 0.02 0.11 19 6 -0.03 -0.02 0.01 0.18 0.11 -0.08 0.11 0.07 -0.05 20 1 -0.04 -0.04 0.01 0.17 0.12 -0.08 0.09 0.06 -0.05 21 1 -0.03 -0.03 0.00 0.17 0.11 -0.06 0.10 0.06 -0.04 22 1 0.00 0.00 -0.01 0.11 0.08 -0.05 0.07 0.06 -0.04 23 6 -0.06 -0.04 -0.03 0.02 0.01 -0.02 0.01 -0.03 -0.03 24 6 0.06 0.04 0.00 -0.08 -0.01 -0.02 0.08 0.03 0.01 25 6 -0.01 0.06 -0.04 -0.01 -0.03 0.01 -0.01 0.03 -0.02 26 6 -0.04 -0.01 -0.02 0.05 -0.05 0.00 -0.06 -0.01 -0.03 27 6 -0.05 -0.04 -0.04 0.06 -0.02 0.02 -0.04 -0.02 -0.07 28 1 -0.04 0.00 -0.04 0.03 0.03 -0.03 0.03 0.00 -0.04 29 1 -0.04 0.07 -0.03 0.04 0.01 0.03 -0.06 -0.01 -0.03 30 1 -0.02 -0.05 0.02 0.04 -0.05 0.00 -0.04 -0.05 0.01 31 1 -0.10 -0.01 0.00 0.04 -0.04 0.05 -0.08 0.05 -0.05 32 1 0.06 0.04 -0.01 -0.11 -0.01 -0.05 0.14 0.05 0.05 33 8 -0.03 0.04 -0.02 -0.02 0.02 -0.01 -0.03 -0.02 0.01 34 8 0.06 0.01 0.17 -0.08 -0.02 0.03 0.11 0.02 -0.03 35 8 0.01 -0.02 -0.01 -0.03 0.00 0.00 0.02 0.00 0.01 36 1 0.00 0.08 0.03 -0.02 0.16 -0.03 0.02 -0.09 0.02 37 8 -0.02 -0.01 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.03 38 1 -0.01 -0.01 0.00 -0.06 0.01 0.01 0.03 -0.01 0.01 39 6 -0.05 -0.02 0.01 -0.01 0.00 0.00 0.01 0.01 0.01 40 8 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 41 8 0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 42 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 43 1 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 44 1 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 45 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 -0.01 0.01 46 6 -0.16 -0.05 0.05 0.02 -0.03 -0.03 -0.05 0.09 0.08 47 6 -0.04 -0.02 -0.05 -0.01 -0.07 0.02 0.02 0.06 -0.07 48 6 0.15 -0.05 -0.01 0.13 0.00 0.01 -0.10 -0.01 -0.02 49 6 0.16 0.02 -0.03 0.14 0.01 -0.03 -0.13 0.01 0.12 50 6 0.06 -0.05 0.02 0.02 -0.08 0.01 0.02 0.14 0.06 51 1 -0.39 0.21 0.16 0.01 -0.09 -0.13 -0.07 0.21 0.22 52 1 0.23 0.01 0.01 0.22 0.08 0.02 -0.20 -0.09 -0.07 53 1 0.18 0.05 -0.03 0.19 0.02 -0.04 -0.24 0.04 0.14 54 1 -0.03 -0.14 0.02 0.02 -0.10 0.00 0.03 0.12 0.03 55 1 -0.12 -0.01 0.02 -0.04 -0.07 0.03 0.02 0.06 -0.07 56 8 -0.01 0.08 -0.10 0.04 0.06 0.03 -0.05 -0.07 -0.07 57 8 -0.09 -0.04 -0.02 -0.11 -0.04 -0.03 0.09 0.04 0.03 58 1 0.00 -0.13 -0.06 0.07 -0.08 -0.11 -0.09 0.03 0.10 59 8 -0.04 -0.03 0.03 -0.02 0.01 -0.02 0.03 0.00 0.03 60 1 0.02 -0.01 -0.18 -0.03 0.09 -0.14 0.05 -0.10 0.12 61 8 -0.06 0.11 0.00 -0.06 0.10 0.00 0.05 -0.13 -0.01 62 1 0.19 0.21 0.09 0.16 0.19 0.08 -0.20 -0.30 -0.09 63 6 -0.13 -0.22 0.15 0.05 0.03 -0.01 -0.11 -0.04 0.01 64 8 0.05 0.05 0.01 -0.03 0.01 0.02 0.07 -0.04 -0.04 65 8 0.01 0.01 -0.17 0.03 0.00 0.05 -0.08 -0.01 -0.12 66 6 0.12 0.04 0.07 -0.04 -0.01 -0.03 0.10 0.03 0.07 67 1 0.11 0.04 0.07 -0.03 -0.02 -0.04 0.09 0.05 0.10 68 1 0.12 0.05 0.08 -0.06 -0.03 -0.05 0.15 0.07 0.13 69 1 0.06 0.03 0.06 0.02 -0.01 -0.02 -0.05 0.03 0.05 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 -- 636.5486 642.6439 673.3103 Red. masses -- 5.3209 7.1186 7.5257 Frc consts -- 1.2703 1.7322 2.0101 IR Inten -- 57.3369 19.9299 17.0443 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.01 -0.16 -0.20 0.29 -0.01 -0.01 0.02 2 6 -0.06 -0.01 0.01 -0.03 0.07 0.04 -0.04 -0.02 0.03 3 6 -0.01 0.00 -0.04 0.12 -0.03 -0.02 0.00 0.01 0.00 4 6 0.03 0.00 -0.03 0.12 -0.12 0.00 -0.01 0.00 -0.02 5 6 0.03 -0.05 -0.01 -0.01 0.21 0.04 0.00 0.00 -0.01 6 1 0.03 0.00 -0.04 0.22 -0.05 -0.02 0.03 0.00 0.00 7 1 0.01 0.02 0.01 0.18 -0.14 -0.09 -0.02 -0.01 -0.02 8 1 -0.01 -0.11 -0.01 0.00 0.46 -0.24 -0.01 -0.02 -0.01 9 1 -0.07 -0.01 0.02 -0.08 0.09 0.11 -0.10 0.00 0.06 10 8 -0.01 0.00 0.01 -0.15 0.15 -0.02 0.00 0.01 0.01 11 8 -0.06 0.02 0.02 -0.05 0.01 -0.05 0.00 -0.08 0.05 12 8 0.00 0.00 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 13 1 -0.03 0.03 -0.02 0.03 0.09 0.01 0.04 -0.01 0.04 14 8 0.01 0.02 0.01 -0.09 -0.11 -0.05 0.00 0.00 0.00 15 1 0.01 0.06 0.01 -0.04 0.04 0.05 0.00 0.01 0.00 16 6 0.01 0.04 0.01 0.26 -0.18 0.12 0.02 0.00 0.01 17 8 -0.02 0.00 0.02 -0.05 -0.04 -0.16 -0.01 0.00 -0.01 18 8 0.04 0.00 -0.04 0.10 0.15 -0.04 0.02 0.01 -0.01 19 6 -0.04 -0.03 0.02 -0.05 -0.03 0.01 -0.01 -0.01 0.01 20 1 -0.03 -0.02 0.02 0.06 0.10 0.02 0.00 0.00 0.01 21 1 -0.04 -0.02 0.02 -0.03 0.02 0.05 -0.01 0.00 0.01 22 1 -0.03 -0.03 0.02 -0.17 -0.08 0.09 -0.02 -0.01 0.01 23 6 0.04 0.04 0.02 0.02 0.00 0.01 0.15 0.02 -0.24 24 6 -0.11 -0.05 -0.03 -0.01 0.00 0.00 0.05 -0.02 -0.07 25 6 0.00 -0.09 0.04 0.00 -0.01 0.00 0.11 0.10 0.04 26 6 0.05 -0.02 0.01 0.01 -0.03 -0.01 -0.03 0.22 0.16 27 6 0.06 0.04 0.06 0.00 -0.03 -0.02 -0.05 0.11 -0.15 28 1 0.02 0.01 0.03 0.03 0.01 0.02 0.15 -0.01 -0.23 29 1 0.04 -0.07 0.05 0.00 0.00 0.01 0.16 0.13 0.04 30 1 0.00 0.02 -0.03 0.02 -0.05 0.00 0.08 0.20 0.20 31 1 0.10 0.00 0.04 0.04 -0.04 -0.05 -0.09 0.03 -0.07 32 1 -0.13 -0.06 -0.05 -0.01 0.01 0.00 0.05 -0.06 -0.06 33 8 0.00 -0.02 0.01 0.02 0.01 0.01 -0.18 -0.12 -0.04 34 8 -0.11 -0.01 -0.12 -0.01 0.00 -0.01 0.02 -0.01 0.00 35 8 -0.02 0.01 0.02 -0.01 0.00 0.00 0.06 -0.02 -0.03 36 1 0.01 0.39 -0.12 -0.01 0.02 -0.01 0.08 -0.06 -0.07 37 8 0.02 0.02 -0.02 0.01 0.01 -0.01 -0.11 -0.11 0.08 38 1 -0.02 0.01 0.01 -0.02 0.01 0.01 0.23 -0.07 -0.07 39 6 0.04 0.02 -0.01 0.01 0.00 0.00 0.27 0.17 -0.04 40 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.07 -0.04 0.04 41 8 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.10 0.01 0.02 42 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.06 0.06 43 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.03 0.02 0.02 44 1 0.01 0.00 0.01 0.00 0.00 -0.01 0.09 -0.10 0.12 45 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.06 -0.01 0.05 46 6 -0.01 0.11 0.07 0.00 0.00 0.00 -0.01 -0.04 -0.02 47 6 0.03 -0.09 -0.08 0.00 0.00 0.00 -0.02 -0.01 0.00 48 6 0.16 -0.01 -0.01 0.00 0.00 0.00 0.01 0.04 0.05 49 6 0.11 0.06 0.25 0.00 0.00 0.01 0.02 0.04 0.10 50 6 0.04 0.09 0.15 0.00 0.01 0.00 -0.02 -0.03 0.05 51 1 -0.03 0.10 0.04 0.00 0.01 0.01 -0.09 -0.01 -0.06 52 1 0.16 0.04 -0.12 0.00 0.00 -0.01 0.00 0.03 0.05 53 1 0.02 0.20 0.25 0.00 0.00 0.01 0.04 0.10 0.10 54 1 0.20 0.06 0.03 0.01 0.01 0.00 -0.03 -0.06 0.03 55 1 -0.03 -0.12 -0.09 0.00 0.00 0.00 -0.06 -0.03 -0.01 56 8 0.04 0.01 -0.05 0.00 0.00 0.00 0.01 0.03 -0.05 57 8 -0.15 -0.05 -0.03 0.00 0.00 0.00 -0.05 -0.03 -0.02 58 1 0.00 -0.16 -0.10 0.00 -0.01 0.00 0.01 -0.03 -0.05 59 8 0.00 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 -0.02 60 1 0.01 0.08 -0.12 0.00 0.00 0.00 0.01 0.03 -0.05 61 8 -0.03 -0.05 -0.03 0.00 0.00 0.00 -0.02 0.00 -0.01 62 1 -0.09 -0.25 -0.03 0.00 -0.01 0.00 -0.03 -0.09 -0.01 63 6 -0.08 0.08 -0.06 0.00 0.00 0.00 0.07 -0.10 0.04 64 8 0.06 -0.06 -0.04 0.00 0.00 0.00 -0.01 0.01 -0.05 65 8 -0.11 -0.03 -0.08 0.00 0.00 0.00 0.09 0.04 0.08 66 6 0.08 0.02 0.05 0.00 0.00 0.00 -0.10 -0.01 -0.06 67 1 0.07 0.03 0.09 0.00 0.00 0.00 -0.09 -0.01 -0.05 68 1 0.13 0.05 0.11 0.01 0.00 0.01 -0.08 -0.01 -0.04 69 1 -0.06 0.02 0.03 0.00 0.00 0.00 -0.08 -0.02 -0.05 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 679.3104 697.4991 734.9678 Red. masses -- 6.3246 6.1493 5.4250 Frc consts -- 1.7196 1.7626 1.7266 IR Inten -- 19.7028 50.1303 7.1927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.03 -0.06 0.08 0.00 0.00 0.00 2 6 0.02 0.01 -0.02 -0.03 0.06 0.06 -0.01 -0.03 0.01 3 6 0.01 0.00 0.01 -0.16 0.01 -0.13 0.01 0.00 0.01 4 6 0.01 -0.01 0.02 -0.21 0.13 -0.22 0.00 0.00 0.00 5 6 0.00 0.01 0.01 -0.01 -0.12 -0.10 0.00 0.01 0.00 6 1 -0.01 0.00 0.01 -0.01 -0.01 -0.14 0.02 0.00 0.01 7 1 0.02 0.00 0.01 -0.37 0.06 -0.14 0.00 -0.01 -0.01 8 1 0.01 0.03 0.00 -0.14 -0.42 0.07 -0.01 0.00 0.00 9 1 0.04 0.00 -0.03 0.09 0.04 0.08 -0.03 -0.02 0.02 10 8 0.00 0.00 -0.01 0.03 -0.01 0.10 0.00 0.01 0.00 11 8 0.00 0.02 -0.02 0.07 0.06 0.04 -0.02 -0.01 0.00 12 8 0.00 0.00 0.00 0.01 -0.08 0.05 0.01 0.02 -0.01 13 1 0.00 0.00 0.00 -0.08 -0.05 -0.04 0.02 0.01 0.01 14 8 0.00 0.00 -0.01 0.07 0.06 0.06 0.00 -0.01 0.00 15 1 0.00 -0.01 0.00 0.03 -0.04 -0.03 0.00 0.00 0.00 16 6 -0.02 0.00 -0.01 0.17 0.08 0.07 0.01 -0.01 0.00 17 8 0.01 0.00 0.00 -0.05 0.01 0.01 0.00 0.00 0.00 18 8 -0.02 -0.01 0.01 0.20 0.09 -0.09 0.00 0.00 0.00 19 6 0.01 0.01 -0.01 -0.15 -0.10 0.07 0.00 0.00 0.00 20 1 0.01 0.00 -0.01 -0.10 -0.03 0.07 0.00 0.00 0.00 21 1 0.01 0.01 -0.01 -0.14 -0.07 0.06 0.00 0.00 0.00 22 1 0.02 0.01 -0.01 -0.14 -0.10 0.08 0.00 0.00 0.00 23 6 -0.05 -0.02 0.10 0.04 -0.04 -0.06 -0.10 0.25 -0.12 24 6 0.02 0.01 0.03 0.01 0.03 0.00 0.04 -0.13 -0.03 25 6 -0.04 -0.04 -0.02 -0.03 -0.02 -0.01 0.01 -0.19 0.09 26 6 -0.01 -0.08 -0.07 0.01 -0.12 -0.06 0.01 0.00 0.02 27 6 -0.01 -0.04 0.04 0.04 -0.05 -0.03 0.08 0.10 -0.06 28 1 -0.05 -0.02 0.10 0.09 0.03 -0.08 -0.13 0.36 -0.25 29 1 -0.09 -0.06 -0.02 -0.02 0.00 0.00 0.02 -0.24 0.06 30 1 -0.05 -0.08 -0.08 0.00 -0.17 -0.01 -0.05 0.00 0.01 31 1 0.01 0.02 0.00 -0.04 0.00 0.03 0.09 0.05 -0.05 32 1 0.05 0.03 0.05 0.04 0.07 0.01 0.02 -0.10 -0.07 33 8 0.07 0.03 0.03 -0.04 0.02 -0.02 -0.04 0.07 -0.05 34 8 0.03 0.03 -0.05 0.05 0.00 0.05 0.04 0.00 0.05 35 8 -0.01 0.00 0.02 -0.02 0.01 0.01 -0.04 0.06 0.04 36 1 0.01 0.27 -0.06 -0.03 -0.02 0.02 -0.02 0.25 -0.03 37 8 0.03 0.04 -0.02 0.02 0.02 -0.01 -0.01 -0.03 0.04 38 1 -0.07 0.02 0.03 -0.09 0.01 0.06 0.07 -0.02 0.02 39 6 -0.09 -0.07 0.02 -0.01 0.00 0.01 -0.19 0.06 -0.10 40 8 0.02 0.02 -0.01 0.00 0.01 0.02 0.08 -0.15 -0.16 41 8 0.03 0.00 -0.02 0.00 0.01 -0.01 0.05 0.01 0.19 42 6 -0.02 0.03 -0.03 0.01 -0.01 0.01 0.03 -0.06 0.05 43 1 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.08 -0.10 0.26 44 1 -0.03 0.04 -0.06 0.00 -0.01 0.00 0.05 -0.10 0.25 45 1 -0.02 0.00 -0.02 0.01 -0.02 0.02 -0.13 0.25 -0.08 46 6 0.01 -0.01 0.00 0.01 0.02 0.00 0.02 0.04 0.01 47 6 -0.06 0.02 -0.02 -0.02 0.03 0.00 -0.02 0.03 -0.01 48 6 -0.04 0.09 0.10 -0.03 0.00 0.00 -0.02 -0.01 -0.02 49 6 -0.01 0.07 0.22 -0.02 -0.01 -0.03 -0.01 -0.02 -0.03 50 6 0.01 0.08 0.02 0.03 0.01 0.00 0.04 0.02 0.00 51 1 -0.15 0.17 0.08 0.00 0.06 0.06 0.03 0.08 0.09 52 1 -0.09 0.04 0.11 -0.02 -0.01 0.02 -0.01 -0.01 0.01 53 1 0.03 0.14 0.22 -0.03 -0.03 -0.02 -0.03 -0.04 -0.03 54 1 0.09 0.06 -0.04 -0.02 -0.01 0.02 -0.01 0.01 0.03 55 1 -0.13 -0.02 -0.05 -0.02 0.03 0.00 -0.02 0.04 -0.01 56 8 -0.01 0.04 -0.12 -0.02 -0.01 -0.01 -0.03 -0.01 0.00 57 8 -0.06 -0.05 -0.03 0.03 0.01 0.00 0.03 0.01 0.01 58 1 -0.01 -0.06 -0.06 -0.01 0.01 0.02 -0.02 0.00 0.03 59 8 0.03 0.02 -0.04 0.00 -0.01 0.01 0.00 -0.01 0.01 60 1 0.03 0.02 -0.03 0.00 -0.03 0.03 0.00 -0.03 0.04 61 8 0.00 -0.07 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 62 1 -0.11 -0.31 -0.04 0.04 0.02 0.02 0.03 0.02 0.01 63 6 0.12 -0.28 0.10 0.00 -0.05 0.02 0.00 -0.04 0.02 64 8 0.01 0.01 -0.13 0.00 0.00 -0.01 0.01 0.00 -0.02 65 8 0.20 0.10 0.14 0.02 0.01 0.01 0.01 0.01 0.00 66 6 -0.21 -0.03 -0.13 -0.02 0.00 -0.01 -0.01 0.00 -0.01 67 1 -0.19 0.00 -0.09 -0.01 0.00 0.00 -0.01 0.00 0.00 68 1 -0.14 -0.01 -0.06 -0.01 0.00 0.00 0.00 0.01 0.00 69 1 -0.21 -0.03 -0.12 -0.02 0.00 -0.01 -0.02 0.00 -0.01 70 19 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 750.8014 759.8497 764.4123 Red. masses -- 4.1395 5.6113 1.1614 Frc consts -- 1.3748 1.9088 0.3998 IR Inten -- 18.9313 11.0634 79.5624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.13 0.14 -0.10 -0.18 0.09 0.00 0.00 0.00 2 6 -0.06 0.09 -0.05 0.08 -0.03 -0.05 0.00 0.00 0.00 3 6 -0.04 -0.01 -0.11 -0.01 0.00 -0.02 0.00 0.00 0.00 4 6 0.08 -0.04 0.05 -0.07 0.03 -0.02 0.00 0.00 0.00 5 6 0.08 -0.07 0.02 -0.07 -0.01 0.01 0.00 0.00 0.00 6 1 -0.09 0.02 -0.12 -0.05 0.03 -0.03 0.00 0.00 0.00 7 1 0.06 0.04 0.19 -0.08 0.02 -0.03 0.00 0.00 0.00 8 1 0.35 0.57 -0.32 0.16 0.43 -0.16 0.00 0.00 0.00 9 1 -0.09 0.10 0.01 0.09 -0.03 -0.01 0.01 0.00 0.00 10 8 -0.02 0.06 0.04 0.06 0.03 0.01 0.00 0.00 0.00 11 8 -0.03 0.04 0.03 0.07 -0.08 -0.04 0.00 0.00 0.00 12 8 0.00 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.02 0.00 0.01 0.02 0.01 0.00 0.00 0.00 14 8 0.01 0.02 0.00 0.01 0.01 0.01 0.00 0.00 0.00 15 1 0.00 0.09 -0.01 0.00 -0.04 -0.02 0.00 0.00 0.00 16 6 -0.17 0.23 -0.15 -0.05 0.22 -0.09 0.00 0.00 0.00 17 8 0.04 -0.07 -0.03 0.02 -0.03 0.02 0.00 0.00 0.00 18 8 0.01 -0.07 0.06 0.10 -0.01 0.03 0.00 0.00 0.00 19 6 0.03 0.01 -0.01 -0.05 -0.04 0.02 0.00 0.00 0.00 20 1 0.10 0.06 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 21 1 0.03 0.03 0.03 -0.05 -0.03 0.04 0.00 0.00 0.00 22 1 -0.04 -0.02 0.03 -0.08 -0.05 0.03 0.00 0.00 0.00 23 6 0.02 -0.01 -0.04 -0.03 0.03 0.06 0.00 -0.01 0.00 24 6 -0.02 0.02 -0.02 0.05 -0.03 0.06 0.02 0.00 -0.01 25 6 -0.01 -0.04 0.01 0.02 0.08 -0.02 0.01 0.01 -0.01 26 6 0.03 -0.10 -0.03 -0.06 0.18 0.05 0.00 0.00 0.00 27 6 0.00 -0.01 0.02 0.01 0.01 -0.08 -0.02 -0.01 -0.01 28 1 0.03 -0.03 -0.02 -0.03 0.11 -0.01 0.00 -0.03 0.02 29 1 0.03 -0.01 0.03 -0.06 0.01 -0.06 0.01 0.04 0.01 30 1 0.00 -0.11 -0.03 0.01 0.17 0.07 0.00 -0.01 0.01 31 1 -0.04 -0.02 0.07 0.07 0.05 -0.16 -0.03 0.00 0.00 32 1 -0.01 0.05 -0.03 0.05 -0.09 0.08 0.03 -0.03 0.00 33 8 -0.04 0.02 -0.03 0.07 -0.04 0.05 0.00 0.00 0.01 34 8 0.02 -0.01 0.03 -0.02 0.04 -0.06 0.02 0.01 0.01 35 8 -0.02 0.01 0.01 0.04 -0.02 -0.01 0.00 -0.03 0.01 36 1 -0.02 0.02 0.00 0.03 -0.16 0.03 0.05 0.95 -0.23 37 8 0.02 0.02 -0.02 -0.04 -0.04 0.04 0.00 0.00 0.00 38 1 -0.10 0.01 0.07 0.19 -0.02 -0.12 -0.01 0.00 -0.01 39 6 0.09 0.05 -0.01 -0.21 -0.09 0.02 0.02 0.00 0.00 40 8 -0.02 0.00 0.01 0.05 -0.01 -0.04 -0.01 0.00 0.01 41 8 -0.03 0.00 0.00 0.06 0.01 0.01 -0.01 0.00 -0.01 42 6 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.00 0.00 0.00 43 1 0.00 0.01 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 44 1 0.02 -0.02 0.02 -0.03 0.03 -0.01 0.00 0.00 -0.01 45 1 0.02 -0.01 0.01 -0.05 0.04 -0.03 0.01 -0.01 0.00 46 6 0.01 0.03 0.02 -0.02 -0.08 -0.05 0.00 -0.03 -0.02 47 6 -0.02 0.03 -0.01 0.06 -0.08 0.03 0.00 0.00 -0.01 48 6 0.00 -0.02 -0.03 -0.02 0.06 0.08 -0.05 0.01 0.00 49 6 0.00 -0.02 -0.04 -0.01 0.04 0.09 -0.01 -0.01 0.00 50 6 0.03 0.01 0.02 -0.07 -0.04 -0.06 0.00 -0.03 -0.03 51 1 0.02 0.07 0.07 -0.04 -0.14 -0.16 0.01 -0.05 -0.03 52 1 0.03 -0.01 0.00 -0.10 0.02 0.00 -0.08 -0.02 0.00 53 1 -0.04 -0.03 -0.03 0.10 0.07 0.08 0.03 -0.04 0.00 54 1 0.00 0.01 0.04 0.00 -0.04 -0.10 0.01 -0.03 -0.03 55 1 -0.03 0.04 0.00 0.08 -0.10 -0.01 0.02 -0.01 -0.04 56 8 -0.03 -0.01 0.00 0.09 0.01 0.00 0.02 0.00 0.01 57 8 0.03 0.01 0.00 -0.08 -0.03 -0.01 0.01 0.00 0.01 58 1 -0.01 -0.01 0.02 0.03 0.03 -0.06 -0.02 0.00 0.02 59 8 0.00 -0.01 0.01 0.01 0.02 -0.04 0.00 0.00 0.00 60 1 0.00 -0.02 0.02 0.00 0.05 -0.05 0.01 -0.04 0.04 61 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 62 1 0.04 0.05 0.02 -0.08 -0.11 -0.04 0.01 -0.04 0.02 63 6 0.00 -0.03 0.01 -0.02 0.05 -0.02 -0.01 0.01 -0.01 64 8 0.01 0.00 -0.02 -0.02 0.01 0.04 -0.01 0.01 0.02 65 8 0.01 0.01 0.01 -0.04 -0.01 -0.02 -0.01 0.00 0.00 66 6 -0.02 0.00 -0.01 0.04 0.01 0.03 0.02 0.00 0.01 67 1 -0.01 0.00 0.00 0.04 0.00 0.01 0.01 0.00 0.00 68 1 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 69 1 -0.03 0.00 -0.01 0.07 0.01 0.03 0.04 0.00 0.01 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 -- 779.2489 797.2967 803.4528 Red. masses -- 5.0206 5.7993 6.1895 Frc consts -- 1.7962 2.1720 2.3541 IR Inten -- 14.6888 4.3558 44.0332 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.00 -0.04 -0.09 -0.04 0.05 0.14 0.06 2 6 -0.03 0.10 0.00 0.11 -0.03 -0.04 -0.03 0.23 -0.04 3 6 -0.03 0.00 -0.05 0.03 0.00 0.09 -0.08 0.00 -0.19 4 6 0.04 -0.02 0.01 -0.06 0.02 -0.02 0.04 -0.02 0.01 5 6 0.06 -0.02 0.00 -0.09 0.01 0.00 0.10 -0.01 0.01 6 1 -0.02 -0.02 -0.04 0.01 0.00 0.09 -0.09 -0.02 -0.18 7 1 0.01 0.01 0.07 0.00 -0.01 -0.13 -0.05 0.02 0.18 8 1 -0.02 -0.13 0.01 0.03 0.16 0.00 -0.09 -0.27 0.03 9 1 -0.04 0.10 -0.01 0.18 -0.05 -0.11 -0.10 0.26 0.00 10 8 -0.04 0.00 0.04 0.05 -0.02 -0.08 -0.06 0.00 0.17 11 8 -0.01 0.05 0.02 0.03 0.01 -0.03 0.05 -0.03 0.01 12 8 0.00 -0.04 0.02 0.00 0.02 -0.02 0.00 -0.12 0.06 13 1 -0.02 -0.02 0.01 0.04 -0.05 0.03 -0.03 0.01 0.04 14 8 0.00 0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.00 15 1 0.00 0.03 0.00 0.00 -0.05 -0.01 0.00 0.03 -0.01 16 6 0.00 -0.07 0.02 0.02 0.06 -0.02 -0.01 -0.10 0.05 17 8 0.00 -0.01 -0.03 0.00 0.03 0.05 -0.01 -0.04 -0.08 18 8 -0.05 -0.01 -0.01 0.06 0.02 0.00 -0.08 -0.03 -0.01 19 6 0.04 0.03 -0.01 -0.06 -0.04 0.02 0.08 0.05 -0.03 20 1 0.03 0.03 -0.01 -0.07 -0.06 0.02 0.10 0.10 -0.03 21 1 0.04 0.03 -0.01 -0.06 -0.04 0.01 0.08 0.07 -0.01 22 1 0.02 0.02 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.02 23 6 -0.04 0.04 -0.03 -0.19 0.10 0.11 0.00 0.05 0.02 24 6 0.07 0.03 0.02 -0.08 0.10 0.12 -0.08 0.06 0.14 25 6 0.02 -0.04 0.05 0.06 0.07 0.02 0.04 0.15 -0.03 26 6 0.02 -0.15 -0.06 0.05 -0.12 -0.02 0.00 0.05 0.03 27 6 -0.07 -0.03 -0.03 -0.19 -0.04 -0.01 -0.03 -0.04 -0.15 28 1 -0.04 0.03 -0.02 -0.26 -0.02 0.16 0.04 0.16 -0.05 29 1 0.04 -0.04 0.04 0.16 0.10 0.02 0.06 0.13 -0.05 30 1 0.03 -0.21 -0.01 0.11 -0.18 0.05 0.12 -0.05 0.13 31 1 -0.14 0.01 0.03 -0.26 -0.04 0.05 -0.02 0.02 -0.17 32 1 0.12 0.10 0.04 -0.08 0.12 0.13 -0.08 0.03 0.16 33 8 0.00 0.03 -0.02 0.11 -0.04 0.05 0.08 -0.09 0.07 34 8 0.07 0.04 0.01 -0.03 -0.02 -0.04 -0.03 -0.03 -0.05 35 8 -0.02 0.03 0.01 0.02 -0.06 -0.05 0.06 -0.08 -0.06 36 1 -0.02 -0.42 0.03 0.05 -0.03 -0.12 0.07 0.17 -0.11 37 8 0.02 0.02 -0.01 0.00 0.01 -0.01 -0.04 -0.03 0.03 38 1 -0.14 0.01 0.11 -0.18 0.00 0.11 0.06 -0.02 -0.04 39 6 0.09 0.08 -0.04 0.23 0.17 -0.07 -0.13 -0.02 -0.01 40 8 -0.01 -0.05 -0.04 -0.02 -0.13 -0.10 0.04 -0.05 -0.07 41 8 -0.03 0.00 0.05 -0.07 -0.01 0.11 0.03 0.03 0.05 42 6 0.01 -0.02 0.01 -0.01 0.01 -0.03 0.00 0.01 -0.02 43 1 0.02 0.00 0.05 0.02 0.03 0.07 0.01 -0.02 0.07 44 1 0.03 -0.04 0.08 0.05 -0.05 0.15 0.00 0.00 0.06 45 1 -0.02 0.08 -0.03 -0.07 0.21 -0.11 -0.07 0.12 -0.06 46 6 0.02 -0.08 -0.12 -0.03 0.01 0.03 -0.04 0.01 0.04 47 6 0.08 -0.11 0.08 0.00 0.00 0.00 0.02 -0.01 0.01 48 6 -0.12 0.12 0.16 0.06 -0.04 -0.05 0.09 -0.06 -0.07 49 6 -0.05 0.06 0.11 0.01 -0.01 -0.02 0.01 -0.01 -0.03 50 6 -0.03 -0.08 -0.11 -0.04 0.04 0.01 -0.08 0.07 0.00 51 1 -0.01 -0.10 -0.17 -0.02 0.00 0.03 -0.03 0.00 0.03 52 1 -0.25 0.03 0.07 0.10 0.00 -0.05 0.13 -0.01 -0.10 53 1 0.16 0.07 0.09 -0.04 -0.03 -0.01 -0.05 -0.05 -0.02 54 1 -0.04 -0.14 -0.15 -0.01 0.07 0.01 -0.06 0.11 0.02 55 1 0.13 -0.15 0.01 -0.01 0.02 0.04 -0.01 0.02 0.08 56 8 0.15 -0.01 -0.03 -0.03 0.01 0.02 -0.04 0.02 0.04 57 8 -0.10 -0.04 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 58 1 0.05 0.10 -0.08 0.02 0.00 0.00 0.04 0.01 -0.01 59 8 0.02 0.03 -0.07 -0.01 0.00 0.01 -0.01 0.01 0.00 60 1 0.01 0.04 -0.04 -0.01 0.02 -0.02 -0.01 0.04 -0.04 61 8 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.03 0.01 62 1 -0.05 -0.12 -0.02 0.04 0.01 0.02 0.02 -0.01 0.02 63 6 -0.07 -0.01 0.00 0.02 0.01 0.00 0.03 0.02 0.00 64 8 -0.04 0.04 0.06 0.01 -0.01 -0.01 0.02 -0.02 -0.02 65 8 -0.07 0.01 -0.04 0.02 -0.01 0.01 0.03 -0.01 0.01 66 6 0.08 0.02 0.05 -0.02 0.00 -0.01 -0.03 -0.01 -0.02 67 1 0.08 0.00 0.02 -0.02 0.00 -0.01 -0.03 0.00 -0.01 68 1 0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 69 1 0.14 0.02 0.05 -0.04 -0.01 -0.01 -0.05 -0.01 -0.02 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 -- 809.9212 826.1639 834.4935 Red. masses -- 4.0127 1.7753 4.7454 Frc consts -- 1.5509 0.7139 1.9470 IR Inten -- 26.6579 17.6834 26.1920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.01 0.05 -0.07 -0.01 0.00 0.01 2 6 -0.02 -0.05 0.02 0.00 0.03 0.02 0.05 0.08 -0.04 3 6 0.01 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.07 -0.17 0.04 -0.01 0.02 0.00 6 1 0.02 0.01 0.03 0.04 -0.03 0.01 -0.03 -0.02 -0.02 7 1 0.01 0.00 -0.02 0.00 0.04 0.01 0.00 0.00 -0.01 8 1 0.01 0.03 0.00 0.38 0.79 -0.39 -0.07 -0.09 0.05 9 1 -0.01 -0.06 0.02 -0.02 0.04 0.03 0.02 0.09 -0.07 10 8 0.00 0.00 -0.03 0.00 0.01 0.00 0.01 -0.01 0.03 11 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.03 -0.04 -0.03 12 8 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.02 13 1 0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 14 8 0.00 0.00 0.00 0.03 0.04 0.02 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.08 -0.01 0.00 -0.02 0.00 16 6 0.00 0.01 -0.01 0.05 -0.10 0.05 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.03 0.01 0.00 0.00 -0.01 18 8 0.01 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 19 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 0.00 -0.03 -0.04 0.00 0.01 0.01 0.00 21 1 -0.01 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 0.01 23 6 0.03 -0.02 -0.04 0.01 0.00 0.00 -0.05 0.01 0.06 24 6 -0.07 0.02 0.04 0.01 -0.01 0.00 0.22 -0.14 -0.17 25 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.02 -0.06 0.04 26 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 27 6 0.04 0.02 0.03 0.00 0.00 -0.01 -0.09 -0.04 -0.02 28 1 0.02 -0.02 -0.05 0.01 0.01 -0.01 -0.04 -0.04 0.12 29 1 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.06 -0.02 0.09 30 1 -0.04 0.04 -0.02 0.01 0.00 0.01 0.05 0.01 0.01 31 1 0.04 -0.01 0.04 0.00 0.00 -0.01 -0.10 -0.05 -0.01 32 1 -0.10 0.06 0.00 0.00 -0.01 0.00 0.19 -0.25 -0.17 33 8 -0.02 0.01 -0.03 0.00 0.00 0.00 0.01 0.09 0.00 34 8 0.01 -0.08 0.06 0.00 0.00 0.00 0.02 0.08 -0.02 35 8 0.02 -0.03 -0.02 0.00 0.00 0.00 -0.08 0.09 0.09 36 1 0.02 0.25 -0.04 0.00 0.01 0.00 -0.05 0.04 0.01 37 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 38 1 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 -0.01 39 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.08 -0.01 0.01 40 8 0.00 0.02 0.02 0.00 0.00 0.00 -0.02 0.02 0.03 41 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 42 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 43 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.05 44 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.04 45 1 0.02 -0.03 0.02 0.00 0.00 0.00 0.03 -0.05 0.02 46 6 0.06 0.13 -0.05 0.00 0.00 0.00 -0.14 -0.09 0.00 47 6 0.12 -0.15 0.24 0.00 0.00 0.00 0.08 -0.07 0.10 48 6 0.05 -0.03 -0.03 0.01 0.00 0.00 0.12 -0.10 -0.13 49 6 -0.07 -0.01 -0.08 0.00 0.00 0.00 -0.04 0.03 0.02 50 6 -0.10 0.14 -0.07 0.00 0.00 0.00 -0.09 0.01 0.07 51 1 0.05 0.25 0.10 -0.01 -0.01 -0.01 -0.19 -0.20 -0.20 52 1 0.04 0.04 -0.18 0.00 0.00 -0.01 0.07 -0.07 -0.30 53 1 -0.08 -0.14 -0.07 -0.01 0.00 0.00 -0.25 0.05 0.05 54 1 -0.28 0.09 0.01 0.00 0.00 0.00 -0.07 0.06 0.08 55 1 0.13 -0.05 0.44 0.00 0.00 0.01 0.03 0.03 0.31 56 8 0.00 0.01 0.02 0.00 0.00 0.00 -0.08 0.06 0.04 57 8 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 58 1 0.25 0.31 -0.12 0.01 0.00 0.00 0.15 0.13 -0.06 59 8 0.01 0.09 -0.10 0.00 0.00 0.00 -0.01 0.05 -0.03 60 1 0.00 0.12 -0.10 0.00 0.00 0.00 0.01 0.06 -0.08 61 8 0.01 -0.09 0.03 0.00 0.00 0.00 0.02 -0.03 0.01 62 1 0.04 -0.02 0.04 0.00 0.00 0.00 -0.09 -0.07 -0.03 63 6 -0.05 -0.12 0.07 0.00 0.00 0.00 0.05 0.05 -0.02 64 8 0.01 0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 65 8 -0.01 0.03 -0.02 0.00 0.00 0.00 0.04 -0.03 0.02 66 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.02 67 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.03 -0.01 -0.02 68 1 0.03 0.01 0.02 0.00 0.00 0.00 -0.04 -0.01 -0.02 69 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 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 -- 850.5681 860.3956 867.4393 Red. masses -- 4.8885 3.9110 4.3545 Frc consts -- 2.0838 1.7058 1.9305 IR Inten -- 11.7874 15.4299 3.6476 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.02 0.01 -0.08 -0.06 -0.02 0.01 0.00 2 6 -0.09 -0.08 0.08 -0.07 0.27 -0.02 0.05 0.07 -0.06 3 6 0.01 0.01 0.10 0.00 0.06 0.28 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 0.05 -0.03 0.01 -0.01 0.00 0.00 5 6 0.06 -0.03 -0.05 0.06 -0.03 -0.14 -0.04 0.02 0.02 6 1 0.04 -0.01 0.11 0.00 -0.17 0.39 -0.01 -0.01 -0.02 7 1 0.04 0.01 0.00 0.20 -0.01 -0.13 0.01 -0.01 -0.04 8 1 0.08 -0.01 -0.04 0.00 -0.16 -0.10 -0.06 0.00 0.02 9 1 -0.05 -0.09 0.07 -0.33 0.33 -0.27 -0.01 0.08 -0.08 10 8 -0.05 0.01 -0.09 -0.06 -0.04 -0.11 0.04 -0.02 0.04 11 8 -0.03 0.08 0.06 0.01 -0.02 0.03 0.01 -0.06 -0.02 12 8 0.01 0.05 -0.02 -0.02 -0.11 0.02 -0.01 -0.04 0.01 13 1 -0.02 -0.04 -0.06 -0.10 -0.33 -0.07 -0.01 0.01 0.02 14 8 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 15 1 0.00 0.03 0.01 0.02 0.07 0.01 0.00 -0.01 0.00 16 6 -0.01 0.03 -0.02 0.01 0.03 -0.02 0.01 -0.01 0.00 17 8 0.01 0.01 0.02 0.01 0.03 0.03 0.00 0.00 0.00 18 8 0.01 0.00 0.01 0.03 0.02 0.01 0.00 0.00 0.00 19 6 -0.01 -0.01 0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 20 1 -0.02 -0.02 0.01 -0.05 -0.05 0.02 0.00 0.00 0.00 21 1 -0.01 -0.01 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 22 1 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 23 6 0.07 -0.04 -0.11 0.04 0.01 -0.01 -0.06 0.01 -0.04 24 6 0.03 0.15 0.19 0.00 -0.04 -0.03 0.00 -0.02 0.10 25 6 0.05 -0.06 0.08 0.00 0.03 -0.02 0.06 -0.16 0.10 26 6 -0.03 -0.11 -0.09 0.01 0.02 0.02 -0.01 0.06 0.02 27 6 0.02 0.09 -0.08 0.00 -0.04 -0.02 -0.10 0.03 -0.05 28 1 0.07 0.00 -0.15 0.08 0.07 -0.02 -0.08 -0.08 0.03 29 1 0.11 -0.17 -0.01 -0.01 0.06 0.00 0.08 -0.29 0.01 30 1 -0.09 -0.16 -0.05 0.06 0.00 0.04 -0.05 0.10 -0.02 31 1 -0.03 0.26 -0.09 -0.01 -0.05 -0.01 -0.12 -0.03 -0.01 32 1 0.14 0.36 0.21 -0.03 -0.10 -0.04 -0.09 0.08 -0.01 33 8 -0.03 0.01 -0.04 0.01 -0.01 0.02 0.02 0.16 -0.07 34 8 0.08 0.06 -0.04 -0.02 -0.01 0.00 0.00 -0.05 0.04 35 8 0.04 -0.04 -0.06 -0.01 0.01 0.01 0.01 0.00 -0.02 36 1 0.08 0.02 -0.18 -0.01 0.00 0.03 0.04 0.01 -0.09 37 8 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.06 -0.01 0.08 0.03 0.00 -0.02 0.09 0.00 -0.05 39 6 -0.10 -0.04 0.00 -0.04 -0.02 0.01 0.06 -0.04 -0.01 40 8 0.01 0.04 0.01 0.01 0.00 0.00 -0.04 0.09 0.07 41 8 0.02 0.01 -0.01 0.01 0.01 0.00 0.01 -0.06 -0.06 42 6 0.02 -0.03 0.03 0.00 0.00 0.00 0.02 -0.03 0.05 43 1 0.01 -0.03 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.07 44 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.08 45 1 0.02 -0.06 0.04 -0.01 0.01 0.00 0.09 -0.18 0.11 46 6 -0.15 -0.14 0.01 0.02 0.03 0.00 -0.02 0.01 0.07 47 6 0.04 -0.01 -0.03 -0.01 0.00 0.00 -0.02 0.04 -0.10 48 6 0.08 -0.06 -0.08 -0.01 0.01 0.02 0.03 0.07 0.10 49 6 0.00 0.03 0.07 0.00 -0.01 -0.02 0.06 -0.02 -0.06 50 6 -0.09 0.00 0.00 0.00 0.01 0.00 -0.16 0.14 -0.09 51 1 -0.17 -0.25 -0.15 0.03 0.04 0.03 0.02 0.03 0.13 52 1 0.04 -0.06 -0.17 0.01 0.02 0.04 0.14 0.11 0.25 53 1 -0.07 0.04 0.07 0.03 -0.01 -0.02 0.31 -0.11 -0.09 54 1 -0.06 0.02 -0.02 -0.01 0.01 0.01 -0.31 0.17 0.03 55 1 0.01 0.01 0.03 0.00 0.00 -0.02 0.00 -0.05 -0.27 56 8 -0.04 0.05 0.06 0.01 -0.01 -0.01 0.09 -0.02 0.02 57 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 58 1 0.01 -0.03 0.00 -0.01 -0.01 0.00 -0.12 -0.14 0.03 59 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.04 0.03 60 1 0.00 0.02 -0.04 0.00 0.00 0.00 -0.03 0.06 -0.05 61 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 62 1 -0.03 -0.11 -0.01 0.01 0.02 0.00 0.03 0.04 0.03 63 6 0.06 0.09 -0.04 -0.01 -0.01 0.01 0.01 0.05 -0.01 64 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 65 8 0.03 -0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 66 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 67 1 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 68 1 -0.04 -0.02 -0.03 0.01 0.00 0.01 0.01 0.01 0.01 69 1 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.06 -0.01 -0.02 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 -- 875.8761 891.6972 917.3304 Red. masses -- 4.2769 3.1899 3.5963 Frc consts -- 1.9332 1.4944 1.7830 IR Inten -- 11.6160 1.4976 39.8428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.01 2 6 0.03 0.08 -0.06 0.02 0.06 -0.06 0.00 -0.05 0.11 3 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 4 6 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 5 6 -0.04 0.02 0.01 -0.05 0.02 0.01 0.09 -0.04 -0.01 6 1 -0.02 -0.02 0.01 -0.01 -0.02 0.01 0.06 0.00 -0.02 7 1 0.03 -0.01 -0.05 0.04 -0.02 -0.06 -0.10 0.04 0.11 8 1 -0.06 0.00 0.01 -0.07 0.00 0.00 0.13 -0.02 0.03 9 1 -0.05 0.10 -0.09 -0.10 0.09 -0.10 0.15 -0.09 0.16 10 8 0.04 -0.02 0.03 0.05 -0.01 0.04 -0.10 0.01 -0.06 11 8 0.01 -0.05 -0.01 -0.02 -0.06 -0.04 0.05 0.04 0.00 12 8 -0.01 -0.04 0.01 -0.01 -0.04 0.01 0.01 0.05 -0.01 13 1 -0.01 -0.01 0.01 0.00 -0.03 0.02 0.01 0.03 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.05 -0.02 16 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.01 0.01 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 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 6 -0.06 0.04 0.03 0.03 -0.07 -0.08 0.02 0.03 -0.07 24 6 -0.09 0.05 0.09 -0.01 0.05 0.12 -0.02 -0.10 0.02 25 6 0.08 -0.14 0.14 -0.12 -0.09 -0.07 0.01 0.02 -0.01 26 6 -0.01 0.03 0.00 -0.03 0.10 0.03 0.03 0.05 0.04 27 6 -0.06 0.10 -0.10 0.06 -0.10 0.18 -0.13 -0.11 -0.05 28 1 -0.12 -0.06 0.06 0.07 -0.05 -0.07 0.15 0.12 -0.04 29 1 0.18 -0.23 0.05 -0.26 -0.31 -0.21 -0.04 -0.01 -0.02 30 1 -0.05 0.04 -0.01 -0.19 0.26 -0.14 0.14 0.01 0.09 31 1 -0.01 0.15 -0.17 0.01 -0.37 0.33 -0.30 -0.25 0.16 32 1 -0.10 0.18 0.05 0.04 0.19 0.13 -0.11 -0.22 -0.02 33 8 0.01 0.05 -0.04 0.00 0.06 -0.03 0.08 0.08 0.04 34 8 -0.05 -0.01 -0.05 0.03 0.03 0.00 -0.05 -0.04 0.02 35 8 0.03 -0.02 -0.05 0.05 -0.02 -0.03 -0.01 0.01 0.02 36 1 0.07 -0.05 -0.16 -0.02 0.04 0.13 -0.01 -0.09 0.03 37 8 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 0.01 -0.01 38 1 0.08 0.00 -0.04 0.10 0.02 -0.08 0.01 0.01 -0.02 39 6 0.01 -0.06 0.01 0.04 0.08 -0.03 -0.01 -0.01 -0.02 40 8 -0.02 0.07 0.06 0.00 -0.03 -0.04 -0.02 0.04 0.00 41 8 0.02 -0.06 -0.06 -0.03 0.05 0.05 0.01 -0.02 -0.01 42 6 0.01 -0.01 0.02 0.01 -0.02 0.01 0.02 -0.03 0.04 43 1 -0.02 0.00 -0.07 0.02 -0.02 0.07 0.01 -0.02 -0.01 44 1 -0.01 0.02 -0.08 0.02 -0.04 0.08 0.00 -0.02 -0.01 45 1 0.07 -0.15 0.08 -0.04 0.09 -0.04 0.03 -0.06 0.05 46 6 0.08 0.05 -0.07 -0.04 -0.04 -0.02 0.00 0.11 -0.04 47 6 -0.01 -0.02 0.08 0.03 -0.01 -0.02 0.06 -0.02 -0.08 48 6 -0.05 -0.05 -0.08 0.00 -0.03 -0.04 -0.01 -0.02 -0.06 49 6 -0.04 -0.01 0.05 -0.01 0.02 0.07 0.02 0.02 0.11 50 6 0.19 -0.14 0.07 0.03 -0.02 -0.03 0.01 -0.03 -0.14 51 1 0.07 0.07 -0.04 -0.03 -0.05 -0.03 0.10 0.17 0.15 52 1 -0.14 -0.08 -0.18 -0.07 -0.06 -0.12 -0.13 -0.10 -0.19 53 1 -0.25 0.07 0.07 -0.05 0.05 0.07 0.08 0.03 0.10 54 1 0.36 -0.20 -0.08 0.07 -0.07 -0.10 0.03 -0.26 -0.31 55 1 -0.01 0.05 0.20 0.01 0.00 0.01 0.07 -0.04 -0.14 56 8 -0.07 0.00 -0.02 -0.03 0.02 0.04 -0.05 0.00 0.13 57 8 0.03 0.02 0.01 0.01 0.01 0.00 0.01 0.02 0.00 58 1 0.09 0.11 -0.01 0.00 -0.01 0.00 -0.04 -0.07 0.03 59 8 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.01 0.01 60 1 0.02 -0.07 0.08 0.01 -0.02 0.02 0.01 -0.05 0.06 61 8 -0.01 0.09 -0.03 0.00 0.02 -0.01 0.00 0.04 -0.03 62 1 0.03 -0.01 -0.01 -0.05 -0.08 -0.03 -0.04 -0.09 -0.03 63 6 -0.03 -0.08 0.02 0.01 0.01 -0.01 0.00 -0.04 0.02 64 8 -0.02 0.03 0.01 -0.01 0.00 0.01 0.01 0.01 0.00 65 8 -0.01 0.02 -0.01 0.01 -0.01 0.01 0.02 0.00 0.00 66 6 0.03 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 67 1 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 68 1 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 69 1 0.05 0.01 0.02 0.02 0.00 0.00 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 91 92 93 A A A Frequencies -- 921.5517 932.7405 953.8067 Red. masses -- 3.5430 2.6493 4.4079 Frc consts -- 1.7728 1.3580 2.3626 IR Inten -- 47.8424 12.8923 13.2363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.06 -0.01 -0.01 -0.05 -0.01 -0.04 2 6 0.00 0.03 -0.09 -0.05 0.11 0.04 -0.04 -0.04 -0.11 3 6 0.01 0.01 0.00 0.17 -0.05 -0.06 0.00 0.02 -0.02 4 6 0.03 -0.02 0.00 -0.10 0.05 -0.09 0.09 -0.03 0.02 5 6 -0.07 0.03 0.01 -0.04 0.06 0.19 -0.14 0.06 0.02 6 1 -0.05 0.01 0.01 0.57 -0.23 -0.04 -0.20 0.09 -0.03 7 1 0.09 -0.03 -0.09 -0.07 0.00 -0.20 0.17 -0.06 -0.12 8 1 -0.11 0.02 -0.03 0.15 0.09 0.47 -0.21 0.04 -0.06 9 1 -0.12 0.07 -0.13 -0.22 0.15 -0.07 -0.11 -0.02 -0.14 10 8 0.08 -0.01 0.05 0.01 -0.05 -0.07 0.16 -0.02 0.06 11 8 -0.04 -0.02 0.01 -0.03 0.01 0.01 -0.08 0.05 0.06 12 8 -0.01 -0.04 0.01 -0.02 -0.06 0.01 0.00 -0.02 0.00 13 1 -0.01 -0.02 0.01 0.00 0.25 0.05 0.00 0.01 0.01 14 8 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 -0.01 -0.01 15 1 0.00 0.05 0.01 -0.02 -0.14 -0.01 0.01 0.12 0.04 16 6 0.01 -0.01 0.00 -0.03 0.03 -0.04 0.02 -0.02 -0.02 17 8 0.00 0.01 0.00 0.01 0.00 0.02 0.01 0.02 0.01 18 8 0.01 0.01 0.00 -0.01 -0.02 0.01 0.01 0.01 0.01 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 20 1 -0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.04 -0.03 0.01 21 1 -0.01 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.02 0.00 22 1 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 -0.01 -0.01 23 6 -0.04 0.02 0.07 0.05 -0.01 -0.02 0.06 0.09 -0.15 24 6 -0.01 0.01 -0.06 0.00 0.00 -0.01 -0.01 -0.06 0.03 25 6 0.01 0.05 -0.01 0.01 0.01 0.00 0.00 0.12 -0.06 26 6 0.00 -0.07 -0.03 0.00 -0.02 0.00 0.05 -0.09 -0.01 27 6 0.11 0.12 0.02 -0.02 0.01 0.01 -0.08 -0.01 0.04 28 1 -0.18 -0.08 0.03 0.07 0.01 -0.02 0.15 0.19 -0.16 29 1 0.07 0.19 0.07 0.04 0.05 0.02 0.02 0.20 -0.01 30 1 -0.03 -0.08 -0.02 0.01 -0.03 0.00 0.12 -0.13 0.04 31 1 0.27 0.27 -0.19 -0.02 0.02 0.00 -0.29 -0.06 0.27 32 1 -0.01 0.02 -0.07 0.00 -0.01 0.00 0.00 -0.22 0.09 33 8 -0.07 -0.07 -0.03 0.00 -0.01 0.01 0.07 -0.03 0.09 34 8 0.04 -0.02 0.07 0.00 0.00 0.00 0.00 0.01 -0.01 35 8 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 0.00 0.03 36 1 0.00 -0.08 -0.01 0.00 0.00 -0.02 -0.03 -0.03 0.04 37 8 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 38 1 -0.06 -0.01 0.06 -0.03 0.00 0.02 -0.19 -0.01 0.14 39 6 0.02 -0.01 0.01 -0.03 -0.01 0.00 -0.08 -0.02 -0.09 40 8 0.00 -0.01 0.02 0.01 0.00 -0.01 -0.06 0.15 -0.03 41 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.04 -0.05 -0.03 42 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.07 -0.13 0.13 43 1 -0.01 0.02 -0.02 0.00 -0.01 0.01 0.05 -0.09 0.03 44 1 -0.01 0.02 -0.02 0.00 0.00 0.01 0.02 -0.08 0.02 45 1 0.00 -0.01 -0.01 -0.01 0.02 -0.01 0.08 -0.17 0.14 46 6 -0.04 0.09 -0.04 0.00 0.00 0.00 0.00 -0.03 0.01 47 6 0.08 -0.02 -0.11 0.00 0.00 0.00 -0.01 0.00 0.02 48 6 0.01 -0.01 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 49 6 0.03 0.02 0.11 0.00 0.00 0.00 -0.01 0.00 0.00 50 6 -0.06 -0.02 -0.16 0.00 0.00 0.00 0.03 0.01 0.00 51 1 0.06 0.14 0.14 0.00 0.00 0.00 -0.01 -0.03 -0.01 52 1 -0.12 -0.09 -0.18 0.00 0.00 0.00 -0.01 -0.01 0.00 53 1 0.16 0.01 0.10 0.00 0.00 0.00 -0.04 0.01 0.01 54 1 -0.16 -0.29 -0.29 -0.01 0.00 0.00 0.09 0.07 0.01 55 1 0.10 -0.07 -0.21 0.00 0.00 0.00 -0.02 0.02 0.05 56 8 -0.04 0.00 0.16 0.00 0.00 0.00 0.00 0.01 -0.03 57 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.07 -0.11 0.03 0.00 0.00 0.00 0.01 0.02 -0.01 59 8 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.00 60 1 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.04 -0.10 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 63 6 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 64 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.01 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 0.00 0.00 0.00 0.00 69 1 -0.01 0.00 -0.01 0.00 0.00 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 -- 959.4474 968.1053 1010.7656 Red. masses -- 4.8476 4.2430 4.8868 Frc consts -- 2.6291 2.3430 2.9416 IR Inten -- 5.2611 38.2795 38.6515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.04 2 6 -0.02 -0.04 -0.05 0.00 0.00 0.00 -0.05 -0.01 0.01 3 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 4 6 0.06 -0.02 0.03 0.00 0.00 0.00 0.04 0.00 0.01 5 6 -0.08 0.04 0.00 0.00 0.00 0.00 -0.04 0.03 0.02 6 1 -0.19 0.08 -0.03 0.01 0.00 0.00 -0.04 0.01 -0.03 7 1 0.11 -0.04 -0.04 0.00 0.00 0.00 0.06 -0.02 -0.03 8 1 -0.15 0.01 -0.07 0.01 0.00 0.01 -0.04 0.01 0.04 9 1 -0.03 -0.04 -0.05 0.00 0.00 0.00 -0.06 -0.01 0.03 10 8 0.10 -0.01 0.04 0.00 0.00 0.00 0.04 -0.01 0.01 11 8 -0.04 0.03 0.05 0.00 0.00 0.00 -0.02 0.06 0.06 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 -0.02 14 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.01 0.09 0.02 0.00 0.00 0.00 0.00 0.07 0.02 16 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.04 17 8 0.01 0.02 0.01 0.00 0.00 0.00 0.03 0.03 0.01 18 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 19 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.02 0.01 20 1 -0.03 -0.03 0.01 0.00 0.00 0.00 -0.04 -0.05 0.01 21 1 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 6 0.23 -0.16 -0.04 -0.01 0.00 0.00 -0.03 0.10 -0.05 24 6 0.02 0.00 -0.04 0.01 0.01 0.01 -0.08 -0.06 0.05 25 6 0.11 -0.05 0.12 -0.01 0.00 0.00 -0.06 0.01 -0.05 26 6 -0.08 -0.01 -0.02 0.00 0.00 0.00 0.10 0.02 0.05 27 6 -0.19 -0.03 -0.02 0.01 0.00 0.00 -0.01 -0.03 -0.09 28 1 0.38 -0.13 0.07 -0.02 0.00 -0.01 -0.04 0.27 -0.22 29 1 0.22 0.02 0.16 -0.01 -0.01 -0.01 -0.12 -0.08 -0.10 30 1 -0.05 0.04 -0.07 0.00 -0.01 0.00 0.23 -0.09 0.17 31 1 -0.34 0.09 0.08 0.01 0.00 -0.01 -0.09 -0.13 0.04 32 1 -0.05 -0.01 -0.10 0.02 0.02 0.02 -0.17 -0.07 -0.03 33 8 0.01 0.06 0.01 0.00 0.00 0.00 -0.02 0.03 -0.06 34 8 -0.05 -0.02 -0.02 -0.01 0.01 0.00 0.02 -0.05 0.08 35 8 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 36 1 0.06 -0.02 -0.19 0.00 0.03 0.00 -0.04 -0.02 0.13 37 8 0.04 0.03 -0.03 0.00 0.00 0.00 -0.02 -0.01 0.01 38 1 -0.02 0.02 -0.02 0.00 0.00 0.00 -0.03 -0.01 0.04 39 6 -0.10 0.00 0.10 0.00 0.00 0.00 0.06 -0.07 0.11 40 8 0.08 -0.15 -0.01 0.00 0.00 0.00 0.07 -0.13 0.14 41 8 -0.03 0.14 0.06 0.00 0.00 0.00 0.01 -0.04 -0.04 42 6 -0.06 0.10 -0.12 0.00 0.00 0.00 -0.09 0.17 -0.12 43 1 -0.02 0.05 0.05 0.00 0.00 0.00 -0.10 0.12 -0.15 44 1 -0.02 0.05 0.05 0.00 0.00 0.00 -0.03 0.13 -0.14 45 1 -0.13 0.24 -0.18 0.00 0.00 0.00 0.01 -0.02 -0.04 46 6 0.02 0.08 -0.01 -0.20 0.12 0.17 0.00 -0.17 0.08 47 6 0.00 -0.01 -0.01 0.08 -0.09 0.08 0.03 0.03 0.01 48 6 0.00 0.01 0.00 -0.14 0.02 0.05 -0.02 -0.03 -0.01 49 6 0.01 -0.02 -0.01 0.04 -0.06 -0.05 -0.01 0.04 0.04 50 6 -0.03 -0.03 0.00 0.08 -0.11 -0.02 0.14 0.11 -0.13 51 1 0.04 0.09 0.03 -0.34 0.31 0.28 -0.03 -0.06 0.18 52 1 0.01 0.02 0.01 -0.23 -0.02 -0.06 -0.16 -0.11 -0.10 53 1 0.04 -0.02 -0.01 0.13 -0.05 -0.07 0.05 -0.01 0.04 54 1 -0.04 -0.10 -0.03 0.15 -0.29 -0.20 0.17 0.24 -0.06 55 1 0.02 -0.02 -0.05 0.10 -0.05 0.15 -0.06 0.08 0.17 56 8 0.00 -0.02 0.03 0.06 -0.02 -0.08 -0.04 0.06 -0.07 57 8 0.00 0.01 0.00 -0.02 0.00 0.01 -0.02 -0.02 0.00 58 1 -0.01 -0.01 0.01 0.09 0.16 -0.04 0.03 0.03 -0.02 59 8 0.00 -0.01 0.00 0.01 0.03 -0.05 0.00 0.03 -0.01 60 1 0.00 -0.01 0.01 0.05 -0.13 0.09 0.01 -0.01 0.02 61 8 0.00 0.02 0.00 0.00 0.04 -0.01 0.00 -0.02 0.00 62 1 0.02 0.03 0.01 0.01 0.16 -0.02 0.02 -0.10 0.01 63 6 -0.01 -0.02 0.02 0.02 0.20 0.06 0.03 0.06 -0.07 64 8 0.01 0.00 -0.01 0.15 -0.06 -0.02 -0.02 0.00 0.02 65 8 0.00 0.01 -0.01 0.04 -0.06 -0.02 0.00 -0.01 0.02 66 6 -0.01 0.00 -0.01 -0.15 -0.02 -0.08 0.01 0.00 0.01 67 1 -0.01 0.00 0.00 -0.14 0.02 -0.02 0.02 0.00 0.00 68 1 0.01 0.01 0.01 -0.04 0.01 0.03 -0.02 -0.01 -0.02 69 1 -0.03 0.00 -0.01 -0.24 -0.03 -0.08 0.07 0.01 0.01 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 -- 1019.9253 1024.2972 1041.0828 Red. masses -- 4.7841 3.4439 3.3099 Frc consts -- 2.9322 2.1289 2.1137 IR Inten -- 38.6648 72.7328 36.2084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 -0.17 0.01 0.02 0.03 -0.01 0.01 0.02 2 6 0.02 0.09 0.14 -0.05 -0.04 -0.03 0.08 0.02 -0.03 3 6 0.00 -0.06 -0.16 -0.01 0.02 0.03 0.03 -0.04 0.01 4 6 0.02 -0.08 0.19 0.04 0.03 -0.06 -0.08 -0.06 0.04 5 6 -0.01 0.05 -0.06 -0.03 0.00 0.04 0.03 -0.02 -0.05 6 1 0.02 -0.11 -0.13 -0.05 0.05 0.02 0.11 -0.05 0.00 7 1 -0.08 0.00 0.41 0.09 -0.01 -0.17 -0.11 -0.01 0.12 8 1 -0.05 -0.12 0.06 -0.01 0.05 0.02 -0.01 -0.04 -0.09 9 1 0.00 0.11 0.34 -0.05 -0.04 -0.08 0.10 0.01 -0.05 10 8 -0.03 -0.01 0.02 0.04 0.00 -0.01 -0.03 0.00 -0.01 11 8 -0.02 0.00 -0.01 0.00 0.05 0.04 -0.02 -0.07 -0.06 12 8 0.02 0.03 0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 13 1 0.05 0.23 0.05 -0.03 -0.07 -0.03 0.03 0.03 0.02 14 8 0.01 0.07 -0.01 -0.01 -0.04 0.00 0.02 0.07 0.01 15 1 0.00 -0.17 -0.05 0.01 0.14 0.04 -0.01 -0.20 -0.06 16 6 0.04 -0.09 -0.18 -0.01 0.02 0.03 0.00 0.02 0.04 17 8 0.15 0.15 0.03 -0.03 -0.03 0.00 -0.04 -0.03 0.00 18 8 -0.01 0.03 0.06 0.00 -0.01 -0.01 0.01 0.00 -0.01 19 6 -0.17 -0.11 0.06 0.03 0.02 -0.01 0.04 0.02 -0.01 20 1 -0.19 -0.21 0.05 0.03 0.03 -0.01 0.04 0.04 -0.01 21 1 -0.16 -0.14 -0.02 0.03 0.02 0.00 0.03 0.03 0.00 22 1 0.01 -0.03 -0.05 0.00 0.01 0.01 0.00 0.01 0.01 23 6 0.00 0.05 0.02 -0.03 0.14 -0.04 0.09 0.18 -0.03 24 6 0.02 0.04 -0.01 0.06 0.04 0.02 -0.10 0.08 -0.12 25 6 -0.04 -0.02 0.00 -0.07 -0.02 -0.03 0.03 -0.04 0.05 26 6 0.01 0.01 0.00 0.05 0.01 0.01 -0.05 -0.01 -0.03 27 6 0.02 -0.03 0.00 0.00 -0.06 -0.03 -0.09 0.00 0.13 28 1 0.01 0.11 -0.03 0.01 0.37 -0.21 0.17 0.37 -0.11 29 1 -0.08 -0.08 -0.03 -0.21 -0.18 -0.12 0.20 0.16 0.16 30 1 0.01 0.00 0.01 0.12 -0.04 0.07 -0.26 0.18 -0.24 31 1 0.06 -0.08 -0.03 -0.12 -0.19 0.14 -0.22 -0.14 0.30 32 1 0.09 0.13 0.01 0.19 0.16 0.09 -0.02 0.21 -0.08 33 8 -0.01 -0.03 0.00 0.00 -0.03 0.00 -0.01 -0.10 0.04 34 8 0.01 0.03 -0.03 0.02 0.07 -0.07 0.08 0.01 0.04 35 8 0.01 -0.01 -0.02 0.02 -0.01 -0.02 0.01 0.00 -0.01 36 1 0.00 0.03 0.03 -0.02 0.07 0.08 0.03 -0.04 -0.06 37 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.01 0.01 -0.01 38 1 0.03 0.00 -0.01 -0.01 0.00 0.03 -0.02 0.01 0.00 39 6 0.01 -0.01 0.00 0.04 -0.05 0.04 -0.03 -0.05 0.01 40 8 0.00 0.01 0.01 0.03 -0.05 0.09 0.02 -0.01 0.04 41 8 0.01 -0.02 -0.01 0.02 -0.06 -0.04 0.03 -0.04 -0.03 42 6 0.00 0.00 0.00 -0.05 0.09 -0.05 -0.02 0.04 -0.01 43 1 -0.01 0.00 -0.02 -0.06 0.07 -0.11 -0.03 0.03 -0.07 44 1 0.00 0.00 -0.02 -0.02 0.07 -0.10 0.00 0.03 -0.07 45 1 0.02 -0.03 0.02 0.04 -0.07 0.02 0.04 -0.07 0.04 46 6 -0.01 0.06 -0.04 -0.02 0.13 -0.09 -0.04 -0.03 -0.01 47 6 -0.01 -0.01 -0.01 -0.04 -0.03 -0.01 0.04 -0.01 -0.01 48 6 0.01 0.01 0.00 0.02 0.03 0.00 -0.03 0.00 0.01 49 6 0.01 -0.01 -0.02 0.01 -0.03 -0.04 0.03 0.02 -0.01 50 6 -0.05 -0.04 0.06 -0.11 -0.09 0.13 0.01 0.02 0.00 51 1 -0.01 0.01 -0.10 -0.01 0.01 -0.23 -0.05 -0.01 0.00 52 1 0.06 0.04 0.04 0.15 0.10 0.10 -0.08 -0.03 -0.05 53 1 -0.03 0.01 -0.02 -0.10 0.03 -0.03 0.11 0.02 -0.02 54 1 -0.08 -0.09 0.03 -0.14 -0.20 0.06 -0.01 0.06 0.03 55 1 0.03 -0.04 -0.08 0.05 -0.09 -0.16 0.03 -0.01 -0.01 56 8 0.01 -0.02 0.03 0.04 -0.06 0.06 -0.02 0.01 0.01 57 8 0.01 0.01 0.00 0.02 0.03 0.00 0.00 0.00 0.00 58 1 -0.01 -0.01 0.01 -0.02 -0.02 0.02 0.00 0.00 0.00 59 8 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 60 1 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.01 -0.03 0.03 61 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.01 62 1 -0.02 0.04 -0.01 -0.05 0.08 -0.02 0.04 0.05 0.03 63 6 -0.01 -0.02 0.03 -0.03 -0.04 0.06 0.01 0.01 -0.02 64 8 0.01 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 0.00 65 8 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 0.01 66 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 67 1 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 68 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 69 1 -0.02 0.00 0.00 -0.06 -0.01 -0.01 0.02 0.00 0.00 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 -- 1052.6988 1057.1972 1065.1954 Red. masses -- 5.3200 4.4724 3.4000 Frc consts -- 3.4735 2.9451 2.2729 IR Inten -- 265.2006 80.5647 53.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.02 -0.01 -0.01 2 6 -0.01 -0.01 0.02 0.00 0.00 -0.05 0.06 0.01 -0.01 3 6 -0.05 0.04 0.00 0.07 -0.05 0.01 -0.01 0.02 0.01 4 6 0.09 0.12 -0.07 -0.13 -0.18 0.08 0.04 0.14 -0.03 5 6 -0.01 0.00 0.05 0.00 0.01 -0.06 0.04 -0.03 0.00 6 1 -0.23 0.07 0.01 0.33 -0.09 -0.01 -0.16 0.02 0.03 7 1 0.14 0.07 -0.17 -0.17 -0.12 0.19 0.06 0.13 -0.06 8 1 0.07 0.05 0.11 -0.10 -0.06 -0.14 0.13 0.01 0.09 9 1 0.04 -0.02 0.07 -0.07 0.01 -0.13 0.08 0.02 0.07 10 8 -0.01 0.00 0.01 0.03 0.00 -0.01 -0.06 0.03 0.03 11 8 0.02 0.03 0.02 -0.04 0.00 0.01 -0.01 -0.05 -0.05 12 8 -0.01 -0.01 0.01 0.02 0.02 -0.01 -0.01 -0.02 0.01 13 1 -0.02 -0.05 -0.01 0.03 0.06 0.00 0.00 0.02 0.02 14 8 -0.03 -0.11 -0.01 0.04 0.16 0.01 -0.03 -0.10 0.00 15 1 0.00 0.24 0.08 0.01 -0.30 -0.10 -0.02 0.06 0.03 16 6 0.00 -0.01 -0.03 0.01 0.02 0.05 0.00 -0.02 -0.03 17 8 0.03 0.02 0.00 -0.06 -0.04 0.00 0.05 0.03 -0.01 18 8 -0.01 0.00 0.01 0.02 0.00 -0.02 -0.01 0.00 0.01 19 6 -0.03 -0.02 0.01 0.05 0.03 -0.01 -0.04 -0.03 0.01 20 1 -0.02 -0.02 0.01 0.03 0.03 -0.01 -0.02 -0.02 0.01 21 1 -0.02 -0.02 0.00 0.04 0.03 0.00 -0.03 -0.02 0.00 22 1 0.00 -0.01 0.00 0.01 0.02 0.01 -0.02 -0.02 0.00 23 6 0.02 0.04 0.09 -0.01 -0.03 -0.07 0.01 0.06 -0.05 24 6 -0.01 0.07 -0.08 0.10 -0.05 0.11 0.05 -0.01 0.05 25 6 -0.05 -0.06 0.06 0.00 0.06 -0.06 0.09 0.05 -0.01 26 6 -0.02 0.03 0.04 0.06 -0.03 -0.02 -0.05 -0.02 -0.10 27 6 -0.02 -0.07 -0.05 0.01 0.06 0.01 0.01 0.01 0.10 28 1 0.13 0.09 0.14 -0.11 -0.08 -0.13 -0.05 0.13 -0.17 29 1 -0.03 -0.07 0.04 -0.10 -0.07 -0.12 0.11 0.12 0.04 30 1 0.01 0.02 0.05 0.14 -0.09 0.04 -0.23 0.10 -0.23 31 1 -0.01 -0.08 -0.05 -0.01 0.08 0.02 -0.04 -0.02 0.17 32 1 0.05 0.24 -0.09 0.08 -0.14 0.13 0.03 -0.07 0.05 33 8 -0.01 -0.05 0.01 0.00 0.04 -0.02 -0.01 -0.01 -0.01 34 8 0.00 0.01 0.00 -0.06 0.01 -0.05 -0.02 -0.01 -0.01 35 8 0.04 -0.01 -0.05 -0.02 0.00 0.02 -0.03 0.01 0.04 36 1 0.00 0.06 0.05 -0.02 0.06 0.02 0.04 -0.01 -0.16 37 8 0.02 0.01 -0.02 -0.02 -0.02 0.02 -0.02 0.00 0.03 38 1 0.08 0.02 -0.08 -0.12 -0.02 0.11 -0.01 -0.01 0.01 39 6 -0.01 0.01 -0.02 0.01 -0.01 0.02 0.01 -0.01 0.01 40 8 -0.02 0.04 -0.04 0.02 -0.03 0.03 0.01 -0.02 0.03 41 8 0.00 0.00 0.01 0.00 0.01 0.00 0.01 -0.02 -0.01 42 6 0.02 -0.04 0.03 -0.02 0.03 -0.02 -0.02 0.03 -0.01 43 1 0.02 -0.02 0.02 -0.01 0.02 -0.02 -0.02 0.02 -0.04 44 1 0.00 -0.03 0.02 0.00 0.02 -0.01 0.00 0.02 -0.04 45 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 -0.04 0.02 46 6 0.04 -0.01 0.04 0.08 0.03 0.04 0.07 0.00 0.07 47 6 0.33 0.05 -0.10 0.18 0.07 -0.05 0.00 0.09 0.02 48 6 -0.02 0.12 0.07 0.06 0.09 0.04 0.11 0.00 0.01 49 6 -0.04 0.04 -0.11 -0.11 -0.01 -0.06 -0.15 -0.07 0.03 50 6 0.04 -0.06 0.06 0.01 -0.09 0.03 -0.03 -0.06 -0.08 51 1 -0.08 0.11 0.04 0.01 0.10 0.06 0.10 0.07 0.20 52 1 -0.21 -0.02 -0.06 0.04 0.06 0.07 0.22 0.06 0.14 53 1 0.15 0.06 -0.14 -0.18 -0.01 -0.06 -0.34 -0.13 0.06 54 1 0.00 0.05 0.17 0.01 -0.09 0.04 -0.03 -0.15 -0.13 55 1 0.16 0.01 -0.06 0.07 0.05 -0.02 -0.04 0.12 0.10 56 8 -0.19 0.07 0.00 -0.10 0.03 -0.01 0.02 0.00 -0.03 57 8 -0.09 -0.09 -0.01 -0.07 -0.07 -0.01 -0.04 -0.05 -0.01 58 1 -0.01 -0.03 -0.05 -0.01 -0.02 -0.04 -0.01 -0.03 -0.02 59 8 0.01 -0.07 0.04 0.01 -0.06 0.05 0.01 -0.01 0.02 60 1 -0.08 0.20 -0.13 -0.08 0.24 -0.18 -0.04 0.20 -0.16 61 8 -0.01 -0.07 0.03 0.01 0.00 0.01 0.02 0.08 -0.02 62 1 0.03 0.21 0.03 -0.03 0.04 -0.01 -0.03 -0.19 -0.03 63 6 0.01 -0.02 -0.03 -0.01 -0.01 0.01 -0.01 0.02 0.01 64 8 -0.01 0.01 0.00 0.02 0.00 0.00 0.03 0.00 0.01 65 8 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 66 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 67 1 0.04 0.00 0.01 0.01 0.01 0.01 -0.01 0.01 0.01 68 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 0.01 69 1 0.04 0.02 -0.01 -0.01 0.01 -0.02 -0.03 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 -- 1070.9162 1079.4778 1083.1605 Red. masses -- 3.6561 4.0618 3.9006 Frc consts -- 2.4705 2.7887 2.6963 IR Inten -- 107.2062 126.5982 182.7548 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 2 6 0.05 0.00 -0.03 -0.13 0.03 0.20 0.00 0.01 0.02 3 6 0.02 0.01 0.01 -0.12 0.05 -0.06 -0.01 0.01 -0.01 4 6 0.01 0.10 0.00 0.08 -0.16 -0.05 0.01 0.02 0.00 5 6 0.04 -0.03 -0.02 -0.07 0.07 0.08 0.00 0.00 0.00 6 1 -0.05 0.00 0.03 -0.02 0.07 -0.08 -0.03 0.00 0.00 7 1 0.01 0.11 0.01 0.00 -0.20 -0.03 0.01 0.02 0.01 8 1 0.10 -0.01 0.05 -0.19 0.05 -0.05 -0.01 0.00 -0.01 9 1 0.03 0.02 0.02 -0.12 0.03 0.20 0.00 0.01 0.03 10 8 -0.05 0.03 0.04 0.08 -0.09 -0.11 0.00 -0.01 -0.01 11 8 -0.02 -0.05 -0.04 0.12 0.00 -0.06 0.01 -0.02 -0.01 12 8 -0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.00 0.00 13 1 0.00 0.05 0.02 -0.05 -0.21 -0.06 0.00 0.00 0.00 14 8 -0.02 -0.06 0.00 0.02 0.05 -0.02 0.00 -0.01 0.00 15 1 -0.03 -0.04 0.00 0.07 0.36 0.09 0.00 0.02 0.01 16 6 0.00 -0.02 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 17 8 0.04 0.03 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 18 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.03 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 -0.02 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 1 -0.02 -0.02 0.00 0.02 0.01 0.00 0.00 0.00 0.00 23 6 -0.03 -0.04 -0.12 -0.10 -0.02 -0.04 -0.02 -0.04 -0.04 24 6 0.00 -0.05 0.11 -0.04 0.01 0.00 -0.12 -0.01 -0.03 25 6 0.12 0.06 -0.09 0.13 0.00 -0.01 0.01 -0.02 -0.02 26 6 0.02 -0.02 -0.08 -0.06 0.03 -0.11 0.01 0.00 0.04 27 6 0.03 0.07 0.06 0.07 -0.04 0.04 -0.01 0.05 -0.01 28 1 -0.16 -0.10 -0.18 -0.08 0.08 -0.11 -0.03 -0.12 0.03 29 1 0.14 0.07 -0.07 0.21 0.13 0.07 0.13 0.08 0.03 30 1 -0.13 0.04 -0.15 -0.33 0.10 -0.20 -0.03 0.01 0.02 31 1 -0.01 0.06 0.10 0.06 -0.12 0.07 0.00 0.03 -0.03 32 1 -0.03 -0.28 0.15 -0.04 -0.14 0.04 -0.11 -0.09 0.00 33 8 0.03 0.05 0.01 0.04 0.01 0.05 0.03 0.02 0.04 34 8 -0.03 0.01 -0.04 0.02 0.00 -0.01 0.05 0.00 0.03 35 8 -0.07 0.01 0.08 -0.05 0.02 0.05 -0.01 0.00 0.01 36 1 -0.02 -0.06 -0.04 0.02 -0.06 -0.13 -0.02 0.01 0.07 37 8 -0.04 -0.02 0.04 -0.03 0.00 0.04 0.01 0.00 -0.01 38 1 -0.06 -0.02 0.06 0.20 0.00 -0.19 0.00 0.00 -0.01 39 6 0.01 0.00 0.02 0.04 0.01 0.01 -0.01 0.00 0.00 40 8 0.02 -0.04 0.04 0.00 -0.01 0.01 0.00 -0.01 0.01 41 8 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 42 6 -0.02 0.04 -0.03 -0.01 0.01 -0.01 0.00 0.01 -0.01 43 1 -0.02 0.02 -0.02 -0.01 0.01 -0.02 0.00 0.00 0.01 44 1 0.00 0.02 -0.02 -0.01 0.01 -0.02 0.00 0.00 0.01 45 1 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 46 6 -0.04 0.02 -0.06 0.01 0.00 0.02 -0.09 -0.02 -0.13 47 6 0.06 -0.08 -0.03 0.03 0.01 -0.01 -0.05 -0.06 0.03 48 6 -0.11 0.03 0.00 0.00 0.00 0.01 0.10 0.16 -0.04 49 6 0.14 0.05 -0.06 -0.01 -0.01 -0.01 -0.11 0.17 -0.05 50 6 0.03 0.03 0.11 -0.01 -0.01 0.01 0.14 0.01 -0.04 51 1 -0.10 -0.05 -0.24 -0.01 0.03 0.04 -0.09 -0.05 -0.16 52 1 -0.23 -0.02 -0.13 -0.01 -0.01 0.00 0.15 0.16 0.07 53 1 0.34 0.12 -0.08 0.02 -0.01 -0.01 -0.52 0.16 0.01 54 1 0.05 0.14 0.18 0.01 0.00 0.00 0.21 0.02 -0.08 55 1 0.07 -0.13 -0.12 0.02 0.03 0.03 -0.01 -0.20 -0.26 56 8 -0.06 0.01 0.02 -0.02 0.01 -0.01 0.04 -0.02 0.04 57 8 0.02 0.03 0.01 -0.01 -0.01 0.00 0.02 0.03 0.00 58 1 0.02 0.05 0.01 -0.01 -0.01 0.00 0.09 0.11 -0.03 59 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.12 0.08 60 1 0.03 -0.17 0.14 0.00 0.01 0.00 -0.07 0.19 -0.23 61 8 -0.02 -0.07 0.03 0.00 0.00 0.00 -0.01 -0.10 0.04 62 1 0.04 0.23 0.03 0.03 0.03 0.01 0.02 -0.04 0.05 63 6 0.00 -0.04 0.00 0.01 0.00 -0.01 -0.03 0.04 0.05 64 8 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.11 0.01 0.06 65 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 66 6 0.03 0.00 0.01 0.01 0.00 0.00 -0.10 0.00 -0.03 67 1 0.01 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 -0.05 68 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.09 -0.03 -0.03 69 1 0.02 0.01 0.01 0.01 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 0.00 106 107 108 A A A Frequencies -- 1095.4468 1098.1037 1101.5048 Red. masses -- 4.4327 4.3230 3.0165 Frc consts -- 3.1340 3.0713 2.1564 IR Inten -- 14.1677 210.8278 42.4021 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.05 -0.01 -0.04 -0.03 0.01 0.00 2 6 0.00 -0.01 -0.02 -0.02 0.04 0.12 -0.10 -0.11 -0.06 3 6 0.00 0.00 0.01 0.04 0.04 -0.07 0.16 0.10 0.01 4 6 -0.01 -0.03 -0.02 0.06 0.16 0.10 -0.04 0.07 0.09 5 6 0.01 0.00 0.01 -0.04 -0.02 -0.07 0.01 -0.03 -0.08 6 1 0.02 0.01 0.00 -0.08 -0.08 0.01 0.31 0.09 -0.01 7 1 0.00 -0.04 -0.05 -0.03 0.23 0.32 -0.17 0.10 0.31 8 1 0.02 0.00 0.04 -0.15 0.02 -0.29 -0.08 -0.03 -0.21 9 1 0.01 -0.01 -0.03 -0.10 0.06 0.12 -0.30 -0.07 -0.23 10 8 0.00 0.01 0.01 0.03 -0.05 -0.06 0.03 0.04 0.04 11 8 -0.01 0.01 0.01 0.05 -0.05 -0.07 0.02 0.09 0.05 12 8 0.00 0.01 0.00 -0.01 -0.05 0.01 -0.04 -0.10 -0.01 13 1 0.00 -0.04 -0.01 0.01 0.24 0.05 -0.03 0.17 0.02 14 8 0.01 0.02 0.00 -0.04 -0.09 0.00 -0.02 -0.01 0.01 15 1 0.01 0.02 0.00 -0.05 -0.15 -0.02 -0.05 -0.24 -0.06 16 6 0.00 -0.01 -0.01 0.01 0.03 0.05 0.01 -0.02 0.01 17 8 0.01 0.01 0.00 -0.07 -0.05 0.02 0.02 0.01 -0.01 18 8 -0.01 0.00 0.00 0.03 0.01 -0.02 0.00 0.00 0.00 19 6 -0.01 -0.01 0.00 0.06 0.05 -0.01 -0.01 -0.01 0.00 20 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 21 1 -0.01 0.00 0.00 0.04 0.02 -0.01 0.00 0.01 0.00 22 1 -0.01 -0.01 0.00 0.05 0.04 -0.01 -0.03 -0.02 0.01 23 6 0.00 0.01 0.02 -0.05 -0.07 -0.12 -0.08 -0.01 0.01 24 6 0.01 0.00 0.01 -0.07 0.03 -0.08 -0.04 0.02 -0.03 25 6 0.02 0.00 0.00 -0.10 -0.05 -0.01 0.06 -0.02 0.01 26 6 -0.02 0.01 -0.01 0.10 -0.03 0.07 -0.10 0.03 -0.01 27 6 0.01 -0.03 0.00 -0.04 0.16 0.01 0.08 -0.12 -0.07 28 1 0.02 0.04 0.00 -0.10 -0.24 0.01 0.02 0.14 -0.04 29 1 0.01 0.00 0.00 -0.02 0.01 0.00 0.15 0.08 0.07 30 1 -0.03 0.01 -0.02 0.15 -0.02 0.07 -0.25 0.00 0.00 31 1 0.00 -0.02 0.00 -0.03 0.08 0.01 0.03 -0.14 -0.01 32 1 -0.02 0.00 -0.01 0.08 -0.01 0.05 -0.03 -0.04 -0.01 33 8 -0.01 0.00 -0.02 0.06 0.02 0.11 0.03 0.01 0.03 34 8 -0.01 -0.01 0.00 0.06 0.04 -0.01 0.02 0.00 0.00 35 8 0.00 0.00 0.01 0.02 0.00 -0.03 -0.01 0.01 0.02 36 1 0.01 -0.03 -0.02 -0.05 0.03 0.17 0.02 -0.03 -0.07 37 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.02 -0.01 38 1 0.04 0.00 -0.03 -0.16 -0.01 0.15 0.27 0.02 -0.26 39 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.04 0.02 -0.01 40 8 0.00 0.00 0.00 0.02 -0.02 0.03 -0.01 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 42 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 44 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 46 6 0.14 -0.08 -0.10 0.00 0.02 0.01 -0.01 0.00 0.01 47 6 0.02 0.10 -0.04 0.03 0.08 -0.02 0.00 0.01 0.00 48 6 -0.03 -0.14 0.03 0.00 -0.10 0.05 0.01 -0.01 0.00 49 6 0.05 0.03 0.01 -0.02 -0.01 0.00 -0.01 0.01 0.00 50 6 -0.01 0.03 0.01 -0.05 -0.04 0.02 0.00 -0.01 0.00 51 1 0.27 -0.35 -0.34 0.02 0.00 0.01 -0.01 0.02 0.04 52 1 -0.15 -0.21 -0.04 -0.02 -0.13 0.05 0.00 -0.02 0.01 53 1 0.29 0.06 -0.02 0.04 0.04 -0.01 -0.02 0.02 0.00 54 1 -0.04 0.19 0.14 -0.03 -0.06 -0.02 0.01 -0.02 -0.02 55 1 0.06 0.20 0.10 0.08 0.18 0.13 0.01 0.02 0.02 56 8 -0.04 0.01 0.02 0.01 -0.02 0.01 0.01 0.00 0.00 57 8 -0.02 -0.03 -0.01 -0.03 -0.04 -0.01 -0.01 -0.01 0.00 58 1 -0.15 -0.24 0.05 -0.13 -0.18 0.03 -0.01 -0.02 0.00 59 8 -0.01 0.08 -0.04 0.00 0.07 -0.03 0.00 0.00 0.00 60 1 0.02 -0.03 0.08 0.00 0.06 -0.01 0.00 0.02 -0.02 61 8 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 62 1 0.01 0.03 0.01 0.00 0.08 -0.01 0.02 0.02 0.01 63 6 -0.11 0.01 0.14 0.00 -0.01 0.00 0.01 0.00 -0.01 64 8 0.26 0.03 0.12 0.01 0.00 0.00 -0.01 0.00 0.00 65 8 -0.08 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.21 -0.02 -0.07 0.00 0.00 0.00 0.01 0.00 0.00 67 1 -0.08 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.18 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.04 -0.02 -0.04 0.00 0.00 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 0.00 109 110 111 A A A Frequencies -- 1103.7885 1106.4305 1111.5723 Red. masses -- 4.1771 3.7329 3.3768 Frc consts -- 2.9984 2.6925 2.4583 IR Inten -- 169.0574 62.1150 70.5810 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.08 -0.01 -0.02 -0.04 -0.02 0.03 0.04 2 6 0.02 -0.06 -0.09 0.00 0.03 0.02 0.01 -0.07 0.07 3 6 -0.01 0.05 0.07 -0.01 -0.06 -0.02 0.05 0.23 -0.01 4 6 -0.05 -0.13 -0.11 0.02 0.04 0.03 0.01 -0.03 -0.01 5 6 0.06 0.01 0.06 -0.02 0.00 -0.02 0.01 0.01 0.00 6 1 0.12 0.18 -0.02 -0.09 -0.11 0.02 0.26 0.32 -0.08 7 1 -0.06 -0.20 -0.21 0.07 0.07 0.01 -0.31 -0.09 0.29 8 1 0.13 -0.02 0.21 -0.03 0.01 -0.04 -0.07 -0.01 -0.11 9 1 0.09 -0.08 -0.12 -0.01 0.04 0.05 0.00 -0.07 -0.04 10 8 -0.05 0.05 0.05 0.01 -0.02 -0.01 0.00 -0.01 -0.03 11 8 0.00 -0.02 -0.01 -0.01 0.01 0.01 0.05 -0.03 -0.07 12 8 -0.01 -0.01 -0.01 0.01 0.03 0.00 -0.05 -0.14 -0.01 13 1 -0.03 -0.23 -0.04 0.02 0.08 0.01 -0.07 -0.09 -0.01 14 8 0.03 0.07 0.00 -0.01 -0.02 0.00 -0.01 0.00 -0.01 15 1 0.05 0.19 0.04 -0.02 -0.08 -0.02 0.01 0.21 0.05 16 6 -0.02 -0.04 -0.05 0.01 0.02 0.02 -0.01 -0.01 -0.01 17 8 0.13 0.08 -0.04 -0.05 -0.03 0.02 0.04 0.03 -0.02 18 8 -0.05 -0.02 0.03 0.02 0.01 -0.01 -0.02 -0.01 0.01 19 6 -0.09 -0.08 0.01 0.04 0.03 0.00 -0.03 -0.03 0.00 20 1 0.02 0.02 0.01 -0.01 -0.01 0.00 0.02 0.02 0.00 21 1 -0.05 -0.01 0.02 0.02 0.00 -0.01 -0.01 0.01 0.01 22 1 -0.10 -0.09 0.03 0.05 0.04 -0.02 -0.05 -0.04 0.02 23 6 -0.05 -0.06 -0.10 0.03 0.03 0.04 0.05 0.03 0.03 24 6 -0.07 0.03 -0.07 0.06 0.01 0.05 0.07 0.00 0.00 25 6 -0.04 -0.05 -0.01 0.04 0.02 0.00 -0.06 0.02 0.04 26 6 0.03 -0.01 0.06 -0.01 0.01 -0.04 0.08 -0.01 -0.04 27 6 -0.01 0.08 -0.02 0.01 -0.05 0.01 -0.07 0.07 0.06 28 1 -0.06 -0.14 -0.01 0.03 0.09 -0.01 0.02 -0.04 0.06 29 1 0.08 0.04 0.03 -0.01 -0.05 -0.04 -0.20 -0.06 0.01 30 1 -0.01 0.01 0.03 -0.02 0.00 -0.04 0.23 0.03 -0.06 31 1 -0.04 0.02 0.02 0.02 -0.02 -0.01 -0.10 0.06 0.09 32 1 0.07 -0.01 0.06 0.07 0.07 0.03 0.06 0.11 -0.04 33 8 0.06 0.02 0.10 -0.03 -0.01 -0.05 -0.03 -0.02 -0.02 34 8 0.05 0.04 -0.01 -0.05 0.01 -0.02 -0.04 -0.01 0.00 35 8 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.04 36 1 -0.03 0.02 0.11 0.01 0.01 -0.04 0.01 0.01 -0.01 37 8 0.01 0.00 -0.02 -0.01 0.00 0.02 -0.02 -0.02 0.03 38 1 -0.04 0.00 0.03 0.04 0.00 -0.03 -0.17 -0.02 0.18 39 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 40 8 0.01 -0.02 0.03 0.00 0.01 -0.01 0.00 0.00 -0.01 41 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 42 6 -0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 43 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 46 6 -0.02 0.04 0.04 0.09 0.02 0.10 0.08 -0.04 0.05 47 6 -0.02 0.08 0.00 -0.12 -0.01 0.01 -0.04 -0.09 0.00 48 6 0.03 -0.11 0.05 0.05 -0.05 -0.02 0.00 0.06 -0.04 49 6 -0.03 0.11 -0.04 0.02 0.28 -0.06 0.03 0.02 0.02 50 6 -0.03 -0.09 -0.01 -0.02 -0.16 -0.06 -0.03 -0.02 -0.03 51 1 0.00 0.09 0.13 0.15 0.09 0.28 0.11 -0.02 0.10 52 1 -0.10 -0.22 0.03 -0.27 -0.31 -0.14 -0.04 0.04 -0.10 53 1 0.01 0.20 -0.05 0.19 0.36 -0.08 0.13 -0.03 0.01 54 1 -0.04 -0.19 -0.08 -0.17 -0.27 -0.05 -0.08 0.01 0.04 55 1 0.04 0.19 0.17 -0.17 0.04 0.14 -0.15 -0.15 -0.04 56 8 0.04 -0.03 0.00 0.02 0.01 -0.03 -0.04 0.04 -0.03 57 8 -0.02 -0.03 -0.01 0.04 0.04 0.00 0.04 0.05 0.01 58 1 -0.14 -0.20 0.04 -0.03 -0.06 0.03 0.10 0.14 -0.02 59 8 0.00 0.06 -0.03 -0.01 0.02 0.00 0.00 -0.04 0.02 60 1 -0.02 0.13 -0.07 -0.04 0.14 -0.10 0.00 -0.03 0.01 61 8 0.00 -0.06 0.03 -0.02 -0.15 0.08 -0.01 -0.01 0.00 62 1 0.01 0.12 0.02 0.03 0.08 0.08 0.00 -0.07 0.01 63 6 0.02 0.00 -0.03 0.00 0.01 -0.01 -0.01 0.01 0.01 64 8 -0.05 -0.01 -0.02 -0.01 -0.01 -0.01 0.03 0.00 0.01 65 8 0.01 0.00 0.02 -0.01 0.00 0.01 -0.02 0.00 -0.01 66 6 0.04 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 -0.01 67 1 0.01 0.00 0.01 -0.01 0.01 0.02 -0.01 0.01 0.00 68 1 0.04 0.01 0.02 0.05 0.02 0.03 -0.01 0.00 0.00 69 1 0.00 0.00 0.00 -0.03 -0.01 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 0.00 112 113 114 A A A Frequencies -- 1118.8015 1126.5064 1129.4531 Red. masses -- 4.2249 4.5035 3.8754 Frc consts -- 3.1158 3.3672 2.9128 IR Inten -- 139.9038 55.5055 65.0856 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 2 6 -0.03 0.02 -0.05 -0.06 0.00 -0.06 0.01 0.00 0.01 3 6 -0.02 -0.12 0.02 0.01 -0.08 0.02 0.00 0.02 0.00 4 6 -0.01 0.01 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 5 6 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 -0.11 -0.17 0.05 -0.04 -0.13 0.05 0.01 0.03 -0.01 7 1 0.16 0.05 -0.17 0.13 0.07 -0.10 -0.02 -0.01 0.02 8 1 0.04 0.00 0.04 -0.01 -0.01 -0.04 0.00 0.00 0.01 9 1 -0.06 0.03 -0.01 -0.06 0.00 -0.11 0.02 0.00 0.01 10 8 0.00 0.01 0.03 0.02 0.01 0.03 0.00 0.00 0.00 11 8 0.00 0.00 0.01 0.01 0.03 0.02 0.00 0.00 0.00 12 8 0.03 0.07 0.00 0.02 0.04 0.00 0.00 -0.01 0.00 13 1 0.03 0.04 0.00 0.03 0.07 0.01 0.00 -0.01 0.00 14 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 1 -0.01 -0.13 -0.03 -0.02 -0.18 -0.04 0.00 0.03 0.01 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 20 1 0.01 0.01 0.00 0.02 0.03 0.00 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 22 1 -0.02 -0.01 0.01 -0.04 -0.03 0.02 0.01 0.01 0.00 23 6 -0.11 -0.06 -0.12 -0.01 -0.06 0.04 0.00 0.01 0.00 24 6 0.00 0.05 -0.08 -0.04 0.09 -0.11 -0.01 0.00 0.01 25 6 -0.05 -0.03 0.03 0.04 -0.08 0.00 0.00 -0.01 -0.03 26 6 -0.04 -0.02 0.05 0.26 0.12 -0.25 -0.02 -0.01 0.05 27 6 0.05 0.03 -0.03 -0.01 -0.02 -0.05 -0.01 0.01 0.00 28 1 -0.09 -0.05 -0.11 0.14 -0.11 0.22 -0.01 0.00 -0.01 29 1 0.07 0.11 0.11 -0.31 -0.23 -0.05 0.05 0.00 -0.03 30 1 -0.14 -0.02 0.04 0.28 0.20 -0.32 -0.04 -0.03 0.06 31 1 0.03 -0.04 0.01 -0.09 -0.19 0.09 0.01 0.02 -0.02 32 1 0.13 0.01 0.05 -0.08 0.12 -0.16 0.02 0.01 0.03 33 8 0.07 0.01 0.13 0.03 -0.02 0.06 0.00 0.00 0.00 34 8 0.02 0.03 -0.01 0.02 -0.01 0.02 0.01 0.01 -0.01 35 8 0.03 0.00 -0.03 -0.04 0.02 0.02 0.00 0.00 0.01 36 1 0.00 -0.03 0.05 0.01 -0.04 -0.11 -0.01 -0.03 0.04 37 8 0.03 0.01 -0.03 -0.16 -0.06 0.19 0.02 0.01 -0.03 38 1 0.08 0.01 -0.08 0.03 -0.06 0.06 -0.01 0.01 0.00 39 6 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 40 8 0.01 -0.02 0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 41 8 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 42 6 -0.01 0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 43 1 -0.01 0.00 -0.01 0.02 -0.02 0.05 0.00 0.00 0.00 44 1 0.00 0.02 -0.02 0.00 -0.02 0.03 0.00 0.00 0.00 45 1 0.02 -0.04 0.02 -0.03 0.04 -0.03 0.00 -0.01 0.00 46 6 0.17 -0.07 0.12 -0.01 -0.01 0.00 0.03 0.01 0.00 47 6 -0.04 -0.15 -0.01 0.00 0.03 0.02 0.02 0.25 0.14 48 6 0.00 0.11 -0.06 0.00 0.02 -0.03 -0.05 0.10 -0.24 49 6 0.03 -0.04 0.06 0.00 0.00 0.01 0.14 0.05 0.03 50 6 -0.12 -0.06 -0.02 -0.01 0.01 -0.02 -0.07 -0.01 0.00 51 1 0.22 -0.01 0.24 0.00 0.02 0.05 0.04 0.00 0.01 52 1 0.00 0.13 -0.15 0.01 0.03 -0.03 -0.06 0.10 -0.29 53 1 0.24 -0.15 0.04 -0.01 -0.04 0.01 0.02 0.01 0.05 54 1 -0.15 0.01 0.05 0.00 0.01 -0.03 -0.14 -0.12 -0.04 55 1 -0.25 -0.24 -0.05 0.00 0.03 0.01 0.01 0.21 0.08 56 8 -0.09 0.09 -0.07 0.02 -0.01 0.00 0.08 -0.05 -0.02 57 8 0.05 0.08 0.01 -0.01 -0.02 0.00 -0.09 -0.15 0.03 58 1 0.19 0.25 -0.04 0.04 0.06 -0.02 0.29 0.41 -0.15 59 8 0.00 -0.06 0.02 0.00 -0.02 0.01 -0.03 -0.10 0.05 60 1 0.00 -0.07 0.03 0.01 -0.04 0.03 0.05 -0.41 0.31 61 8 -0.01 0.04 -0.02 0.00 0.01 0.00 -0.02 -0.03 0.00 62 1 0.00 -0.09 -0.01 0.01 -0.03 0.01 -0.05 0.04 -0.02 63 6 -0.02 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 64 8 0.06 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 65 8 -0.04 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 66 6 -0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 67 1 0.01 0.02 0.01 0.01 0.00 0.00 0.05 0.02 0.02 68 1 -0.02 0.01 0.01 -0.01 0.00 -0.01 -0.03 0.02 -0.02 69 1 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.01 0.02 -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 -- 1138.5076 1142.5162 1180.0716 Red. masses -- 4.0989 3.3463 1.2771 Frc consts -- 3.1303 2.5736 1.0479 IR Inten -- 138.9590 318.1946 1.0356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.09 0.02 -0.09 -0.13 0.00 0.00 0.00 2 6 -0.09 0.01 0.00 0.07 -0.01 -0.01 -0.01 0.00 0.00 3 6 -0.02 -0.10 0.02 0.02 0.08 -0.02 0.00 0.00 0.00 4 6 -0.01 0.05 0.00 0.01 -0.06 0.01 0.00 0.00 0.00 5 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 -0.22 0.07 -0.05 0.18 -0.06 0.00 0.00 0.00 7 1 0.11 0.15 -0.01 -0.04 -0.16 -0.07 0.01 0.00 -0.01 8 1 -0.18 -0.01 -0.29 0.27 0.01 0.41 0.00 0.00 0.00 9 1 -0.15 0.02 -0.11 0.06 0.01 0.17 -0.01 0.00 0.00 10 8 0.05 -0.03 -0.03 -0.07 0.05 0.06 0.00 0.00 0.00 11 8 0.07 -0.01 -0.05 -0.06 0.01 0.03 0.00 0.00 0.00 12 8 0.02 0.06 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 13 1 0.01 0.03 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 14 8 -0.01 -0.01 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 15 1 -0.03 -0.24 -0.05 0.03 0.22 0.04 0.00 -0.01 0.00 16 6 -0.02 0.00 0.02 0.03 0.00 -0.04 0.00 0.00 0.00 17 8 0.08 0.05 -0.04 -0.11 -0.07 0.06 0.00 0.00 0.00 18 8 -0.04 -0.02 0.01 0.05 0.02 -0.01 0.00 0.00 0.00 19 6 -0.05 -0.07 -0.02 0.06 0.10 0.03 0.00 0.01 0.00 20 1 0.11 0.14 0.00 -0.16 -0.21 0.00 0.01 -0.01 0.00 21 1 0.03 0.09 0.05 -0.05 -0.14 -0.07 -0.02 -0.03 0.01 22 1 -0.19 -0.14 0.09 0.27 0.20 -0.13 0.03 0.01 0.00 23 6 -0.04 0.01 -0.05 -0.06 -0.04 -0.08 0.00 0.00 0.00 24 6 0.11 -0.08 0.01 0.05 -0.01 -0.05 0.01 0.01 0.00 25 6 -0.12 0.10 0.22 -0.07 0.04 0.15 0.00 0.00 0.00 26 6 -0.07 -0.03 -0.08 -0.02 0.00 -0.10 0.00 0.00 0.00 27 6 0.03 0.01 0.08 0.07 -0.02 0.00 0.00 0.00 0.00 28 1 -0.08 0.04 -0.10 -0.05 -0.04 -0.07 -0.02 -0.01 -0.01 29 1 -0.21 0.24 0.32 -0.16 0.17 0.24 0.00 0.00 0.00 30 1 0.14 -0.01 -0.07 0.05 0.04 -0.12 -0.01 0.00 0.00 31 1 -0.02 0.04 0.12 0.03 -0.06 0.05 0.00 0.00 0.00 32 1 0.05 -0.04 -0.04 0.04 -0.02 -0.04 0.00 0.01 0.00 33 8 0.00 0.02 0.02 0.04 0.02 0.08 0.00 0.00 0.00 34 8 -0.10 -0.04 0.01 -0.06 -0.02 0.01 -0.01 0.00 0.00 35 8 0.10 -0.02 -0.12 0.06 -0.01 -0.08 0.00 0.00 0.00 36 1 0.10 0.00 -0.13 0.07 -0.02 -0.10 0.00 0.00 0.00 37 8 0.01 0.01 0.01 -0.02 0.00 0.04 0.00 0.00 0.00 38 1 0.03 0.01 -0.01 0.10 0.00 -0.06 0.01 0.00 -0.01 39 6 0.02 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 40 8 0.00 -0.01 0.01 0.00 -0.01 0.02 0.06 0.03 -0.01 41 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 42 6 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.12 -0.06 0.01 43 1 -0.01 0.01 -0.02 -0.01 -0.01 0.00 -0.11 0.57 -0.36 44 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.39 -0.42 0.31 45 1 0.01 -0.02 0.01 0.01 -0.03 0.02 0.27 0.11 -0.01 46 6 -0.04 0.02 -0.05 -0.02 0.01 -0.02 0.00 0.00 0.00 47 6 0.01 0.05 0.02 0.00 0.02 0.01 0.00 0.00 0.00 48 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.02 0.04 -0.02 0.01 0.02 -0.01 0.00 0.00 0.00 50 6 0.07 0.05 -0.01 0.03 0.03 -0.01 0.00 0.00 0.00 51 1 -0.06 0.00 -0.10 -0.02 0.00 -0.04 0.00 0.00 0.00 52 1 -0.04 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 53 1 -0.04 0.06 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 54 1 0.07 0.07 0.01 0.05 0.05 0.00 0.00 0.00 0.00 55 1 0.07 0.05 -0.01 0.03 0.02 -0.01 0.00 0.00 0.00 56 8 0.03 -0.03 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 57 8 -0.02 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 58 1 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 -0.03 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 61 8 -0.01 -0.03 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 62 1 0.02 0.01 0.02 0.01 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 69 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 1180.9347 1181.3325 1188.4686 Red. masses -- 1.2569 1.3326 4.7004 Frc consts -- 1.0328 1.0957 3.9117 IR Inten -- 7.0519 14.2789 179.8709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.04 0.01 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 0.00 7 1 0.00 0.00 0.00 -0.05 -0.03 0.03 0.02 -0.01 -0.03 8 1 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.04 9 1 0.00 0.00 0.00 0.07 0.01 0.03 0.04 -0.01 -0.01 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 -0.04 0.00 0.02 -0.01 0.01 0.00 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.07 0.01 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.03 0.04 -0.02 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 0.08 -0.10 0.03 0.00 0.00 0.00 20 1 0.01 0.00 0.00 -0.37 0.07 0.07 -0.02 -0.01 0.00 21 1 -0.02 -0.02 0.01 0.50 0.53 -0.22 0.01 0.00 -0.01 22 1 0.02 0.01 0.00 -0.46 -0.12 -0.03 0.00 0.01 -0.01 23 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 0.01 0.05 24 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.26 -0.23 0.04 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.09 0.11 26 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.03 -0.09 27 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.05 0.05 28 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.05 -0.10 0.16 29 1 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.23 0.21 0.22 30 1 0.02 0.00 0.00 -0.01 -0.01 0.00 0.40 0.02 -0.02 31 1 0.00 0.00 0.00 0.03 -0.02 -0.02 0.08 0.05 -0.05 32 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.14 -0.42 0.17 33 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.07 -0.13 34 8 0.01 0.00 0.00 0.00 0.00 0.00 0.24 0.12 -0.04 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.06 36 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.09 -0.08 -0.16 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 38 1 0.00 0.00 0.00 0.03 0.00 -0.02 0.02 0.00 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 42 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 43 1 0.00 0.01 -0.01 -0.01 0.03 -0.02 -0.01 0.04 -0.02 44 1 0.01 -0.01 0.01 0.02 -0.02 0.02 0.04 -0.04 0.04 45 1 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.01 0.00 46 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.04 47 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 48 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.09 0.07 51 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.02 -0.02 0.01 52 1 0.01 0.00 0.02 0.00 0.00 0.00 0.05 0.05 0.01 53 1 -0.02 0.02 0.00 0.00 0.00 0.00 -0.03 0.07 0.01 54 1 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.04 -0.12 0.01 55 1 -0.01 -0.02 -0.02 0.00 0.00 0.00 -0.03 0.00 0.03 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 57 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -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 0.01 0.00 0.00 0.00 0.00 0.04 0.13 0.01 63 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 64 8 0.01 0.05 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 66 6 -0.02 -0.11 0.06 0.00 0.00 0.00 -0.01 0.02 0.00 67 1 0.69 0.19 0.26 0.03 0.01 0.01 -0.08 -0.02 -0.04 68 1 -0.42 0.19 -0.23 -0.02 0.01 -0.01 0.04 -0.03 0.02 69 1 -0.15 0.16 -0.28 -0.01 0.01 -0.01 0.05 -0.02 0.04 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 -- 1189.3239 1195.7674 1200.1550 Red. masses -- 2.1908 1.3816 1.5295 Frc consts -- 1.8258 1.1639 1.2980 IR Inten -- 69.7915 17.3126 25.3130 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.09 2 6 -0.15 -0.05 -0.03 0.00 0.00 0.00 -0.05 -0.02 0.01 3 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.04 0.02 -0.02 4 6 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.03 0.04 5 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.03 6 1 -0.15 0.01 0.02 0.00 0.00 0.00 -0.26 0.07 0.00 7 1 0.23 0.02 -0.23 0.00 0.00 0.00 0.14 -0.09 -0.22 8 1 0.15 0.00 0.17 0.01 0.00 0.01 0.25 0.02 0.33 9 1 -0.31 -0.01 0.01 0.00 0.00 0.00 -0.16 0.02 0.14 10 8 -0.02 0.04 0.07 0.00 0.00 0.00 -0.02 0.02 0.04 11 8 0.15 -0.01 -0.09 0.00 0.00 0.00 0.05 0.00 -0.03 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 1 0.01 0.05 0.00 0.00 0.00 0.00 0.02 0.14 0.02 14 8 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.00 15 1 -0.02 -0.19 -0.04 0.00 0.00 0.00 0.00 -0.04 -0.01 16 6 0.01 -0.02 -0.06 0.00 0.00 0.00 0.00 0.02 0.07 17 8 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.02 0.04 18 8 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 6 0.03 0.01 0.10 0.00 0.00 0.00 0.01 -0.04 -0.10 20 1 -0.47 -0.32 0.07 0.01 0.01 0.00 0.37 0.38 -0.06 21 1 0.18 0.08 -0.27 0.00 0.00 0.01 -0.02 0.10 0.23 22 1 0.10 0.19 -0.23 -0.01 -0.01 0.01 -0.28 -0.25 0.26 23 6 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.01 0.01 24 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 27 6 -0.05 0.04 0.04 0.00 0.00 0.00 -0.01 0.01 0.01 28 1 0.01 0.02 0.04 0.00 0.01 -0.01 0.00 0.01 0.01 29 1 0.04 -0.02 -0.03 -0.01 -0.02 -0.01 0.02 0.00 -0.01 30 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 31 1 -0.11 0.07 0.08 0.00 0.01 -0.01 -0.04 0.02 0.03 32 1 0.00 0.02 0.00 0.02 0.01 0.00 0.00 0.01 0.00 33 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 34 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.01 37 8 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.10 0.00 0.08 -0.01 0.00 0.01 -0.01 0.00 0.01 39 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 40 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 44 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 45 1 -0.02 0.02 -0.02 0.00 0.00 0.00 -0.01 0.02 -0.01 46 6 0.00 0.00 0.00 -0.02 0.01 0.01 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 -0.01 0.01 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.06 0.15 0.15 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.03 0.00 0.04 0.00 0.00 0.00 53 1 -0.01 0.00 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 54 1 -0.01 -0.01 0.00 -0.04 -0.03 0.01 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.01 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 0.02 0.02 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.02 -0.04 -0.09 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 -0.07 0.07 0.09 0.00 0.00 0.00 67 1 0.00 0.00 -0.01 0.04 -0.13 -0.30 0.00 0.00 0.01 68 1 -0.01 0.00 0.00 -0.39 -0.25 -0.30 0.01 0.01 0.01 69 1 0.01 0.00 0.00 0.68 0.07 0.17 -0.01 0.00 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 1213.7356 1236.1067 1237.5500 Red. masses -- 1.4689 1.1854 1.2532 Frc consts -- 1.2750 1.0672 1.1309 IR Inten -- 5.7676 29.8474 49.8115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.04 -0.01 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.05 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.01 0.01 0.00 0.07 -0.39 0.17 0.00 0.01 -0.01 7 1 0.00 0.00 0.01 -0.44 -0.21 0.25 0.01 0.01 -0.01 8 1 0.00 0.00 0.00 0.03 -0.01 0.06 0.00 0.00 0.00 9 1 0.03 0.00 0.00 -0.07 -0.01 -0.12 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.03 0.21 0.03 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.07 0.61 0.12 0.00 -0.02 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 -0.01 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 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 23 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 24 6 -0.01 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 -0.01 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 27 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 28 1 -0.08 0.16 -0.21 0.02 0.01 0.02 0.00 -0.01 0.01 29 1 0.00 0.02 0.02 0.01 0.01 0.01 0.06 0.03 0.01 30 1 0.01 0.03 -0.03 -0.01 0.10 -0.08 -0.01 0.00 -0.01 31 1 0.02 0.03 -0.03 -0.01 0.00 0.00 -0.01 -0.02 0.02 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 33 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 -0.02 0.03 0.04 37 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 38 1 -0.03 0.00 0.03 -0.11 -0.01 0.11 0.02 0.00 -0.02 39 6 0.03 -0.04 0.08 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.03 0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.03 -0.08 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.16 -0.01 0.39 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.03 -0.12 0.41 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.27 0.54 -0.38 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 -0.01 0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.04 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.04 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.01 52 1 0.00 0.00 0.00 0.01 0.00 0.01 0.21 0.01 0.26 53 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.11 0.24 -0.01 54 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.11 -0.10 55 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.16 -0.26 -0.43 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.04 58 1 0.00 0.00 0.00 0.01 0.02 0.00 0.34 0.48 -0.12 59 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 -0.03 60 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.07 -0.24 0.18 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 62 1 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.16 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 0.01 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 0.00 -0.01 67 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.03 69 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 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 -- 1244.3300 1249.4530 1254.6210 Red. masses -- 1.1449 1.1724 1.3291 Frc consts -- 1.0445 1.0784 1.2327 IR Inten -- 66.1123 8.3322 16.2378 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 2 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 3 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.02 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 6 1 -0.11 -0.08 0.06 0.02 0.01 -0.01 0.38 0.07 -0.10 7 1 -0.09 -0.07 0.01 0.01 0.01 0.00 0.07 0.13 0.10 8 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 9 1 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 11 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 13 1 0.02 0.13 0.02 0.00 -0.02 0.00 -0.05 -0.31 -0.06 14 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.01 0.11 0.02 0.00 -0.01 0.00 -0.01 -0.04 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 20 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.03 0.05 -0.01 21 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 0.02 0.04 22 1 0.03 0.02 -0.02 0.00 0.00 0.00 -0.06 -0.04 0.05 23 6 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.03 24 6 0.01 0.00 0.00 0.02 0.00 0.00 0.02 -0.02 0.04 25 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.06 -0.01 -0.01 26 6 0.02 -0.02 -0.03 0.00 0.00 0.00 0.03 -0.01 -0.01 27 6 0.01 0.04 0.02 0.00 0.00 -0.01 0.01 0.04 -0.06 28 1 0.01 -0.19 0.20 0.01 0.00 0.02 0.09 -0.18 0.28 29 1 0.06 0.00 -0.01 0.08 0.04 0.01 0.36 0.28 0.12 30 1 -0.01 -0.43 0.35 -0.02 0.03 -0.04 -0.17 0.14 -0.17 31 1 -0.18 -0.06 0.24 0.00 -0.04 0.01 -0.10 -0.35 0.18 32 1 0.02 0.02 0.00 0.02 0.02 0.00 0.08 -0.03 0.09 33 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.04 34 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 -0.01 0.00 0.03 -0.02 0.03 0.05 -0.06 0.03 0.15 37 8 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.01 38 1 0.47 0.03 -0.44 -0.01 0.00 0.01 -0.04 -0.01 0.03 39 6 -0.02 0.00 -0.03 0.00 0.00 0.00 -0.02 0.00 -0.04 40 8 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.04 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 43 1 0.02 -0.01 0.07 0.00 0.00 0.00 0.02 0.00 0.06 44 1 0.00 -0.02 0.07 0.00 0.00 0.00 0.00 -0.02 0.07 45 1 -0.03 0.05 -0.04 0.00 0.00 0.00 -0.02 0.04 -0.03 46 6 0.00 0.00 0.00 0.02 -0.04 0.00 0.00 0.01 0.01 47 6 0.00 0.00 0.00 0.03 -0.04 0.00 -0.01 0.00 0.00 48 6 0.00 0.00 0.00 -0.05 0.01 -0.01 0.01 0.01 0.00 49 6 0.00 0.00 0.00 0.03 0.02 0.01 0.00 -0.01 0.00 50 6 0.00 0.00 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 51 1 0.00 0.00 -0.01 0.08 0.00 0.12 -0.01 -0.03 -0.05 52 1 0.00 0.01 -0.01 0.36 0.37 0.11 -0.06 -0.05 -0.04 53 1 0.00 0.00 0.00 -0.31 0.30 0.03 0.03 -0.05 0.00 54 1 -0.01 -0.01 0.00 0.01 -0.22 -0.20 -0.03 0.02 0.04 55 1 0.01 0.01 0.02 0.17 0.14 0.23 -0.02 0.00 0.00 56 8 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 58 1 -0.02 -0.02 0.01 -0.22 -0.30 0.09 0.01 0.01 0.00 59 8 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.04 -0.23 0.19 -0.01 0.05 -0.04 61 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 62 1 -0.01 0.00 0.00 0.02 0.23 0.00 -0.03 -0.02 -0.01 63 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 65 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 67 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 -0.01 -0.01 68 1 -0.01 0.00 -0.01 0.02 0.02 0.02 -0.02 -0.01 -0.02 69 1 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 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 -- 1257.8165 1273.6146 1287.7521 Red. masses -- 1.3532 1.7924 1.2664 Frc consts -- 1.2614 1.7130 1.2373 IR Inten -- 20.5186 205.0795 87.7471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.03 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.06 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.55 0.06 -0.13 0.06 -0.01 -0.01 -0.01 0.00 0.00 7 1 0.06 0.17 0.17 -0.01 0.01 0.03 0.00 0.00 0.00 8 1 0.02 0.00 0.06 0.03 0.00 0.04 -0.01 0.00 -0.01 9 1 0.01 -0.02 -0.05 0.08 -0.02 -0.05 -0.02 0.01 0.01 10 8 -0.01 0.02 0.04 0.00 0.00 0.01 0.00 0.00 0.00 11 8 0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 -0.42 -0.07 0.01 -0.03 0.01 0.00 0.00 0.00 14 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.03 0.00 0.00 0.04 0.01 0.00 -0.01 0.00 16 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.08 -0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 -0.02 0.03 -0.04 0.03 -0.01 0.01 -0.01 24 6 -0.02 0.01 -0.03 0.00 -0.02 0.01 0.01 0.01 -0.01 25 6 0.04 0.01 0.01 -0.06 -0.04 -0.01 0.01 0.01 0.01 26 6 -0.02 0.00 0.00 0.06 0.00 -0.02 -0.02 0.00 0.00 27 6 -0.02 0.00 0.06 -0.04 0.01 0.01 0.01 -0.01 0.01 28 1 -0.05 0.04 -0.10 -0.22 0.24 -0.46 0.04 -0.03 0.06 29 1 -0.27 -0.22 -0.10 0.41 0.27 0.13 -0.02 -0.10 -0.06 30 1 0.13 -0.20 0.21 0.05 -0.03 0.00 0.04 0.01 0.00 31 1 -0.03 0.25 -0.02 0.01 0.07 -0.06 0.00 0.04 0.00 32 1 -0.06 0.03 -0.07 0.07 0.01 0.06 -0.05 0.03 -0.07 33 8 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 -0.01 0.01 34 8 0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 35 8 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 36 1 0.04 -0.03 -0.11 -0.09 0.06 0.24 -0.01 0.03 0.02 37 8 0.00 0.01 -0.01 -0.03 0.01 0.02 0.01 0.00 0.00 38 1 0.11 0.01 -0.10 0.25 0.01 -0.24 -0.04 0.00 0.04 39 6 0.00 0.00 0.02 0.04 -0.04 0.14 -0.01 0.01 -0.03 40 8 0.00 0.00 -0.01 -0.02 0.00 -0.12 0.00 0.00 0.02 41 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.01 0.01 -0.01 0.05 0.00 0.00 -0.01 43 1 0.00 0.00 -0.02 -0.04 0.03 -0.17 0.01 -0.01 0.03 44 1 -0.01 0.01 -0.02 -0.03 0.06 -0.18 0.01 -0.01 0.03 45 1 0.00 -0.01 0.01 0.01 -0.04 0.05 0.00 0.00 -0.01 46 6 0.00 -0.01 0.00 0.01 0.01 0.02 0.01 0.00 0.03 47 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 48 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 49 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 -0.07 0.01 50 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.04 0.07 0.01 51 1 0.00 0.02 0.03 0.03 -0.09 -0.09 0.16 -0.27 -0.16 52 1 0.03 0.02 0.02 -0.07 -0.04 -0.04 -0.26 -0.18 -0.10 53 1 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.10 0.22 0.00 54 1 0.02 -0.01 -0.02 0.04 -0.04 -0.07 0.25 -0.23 -0.38 55 1 0.01 0.00 0.00 -0.03 0.00 0.02 -0.12 -0.02 0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.05 -0.02 59 8 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 60 1 0.01 -0.03 0.02 -0.02 0.07 -0.05 -0.06 0.29 -0.23 61 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.02 62 1 0.02 0.01 0.01 -0.03 0.09 -0.03 0.04 0.46 -0.03 63 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.04 64 8 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.03 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 0.01 0.01 0.01 0.02 67 1 0.00 0.00 0.01 0.00 -0.02 -0.03 0.00 -0.03 -0.04 68 1 0.01 0.01 0.01 -0.04 -0.02 -0.04 -0.06 -0.03 -0.06 69 1 -0.01 0.00 0.00 0.03 0.01 0.01 0.04 0.02 0.01 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 -- 1302.0400 1308.7005 1326.9259 Red. masses -- 1.6491 1.3394 1.3630 Frc consts -- 1.6472 1.3515 1.4140 IR Inten -- 185.4240 27.8166 44.8907 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 0.06 -0.02 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 -0.01 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.04 6 1 0.01 0.00 0.00 0.01 -0.01 0.01 -0.06 0.10 -0.03 7 1 0.01 0.01 0.01 0.02 0.02 0.00 -0.14 -0.14 -0.06 8 1 0.02 0.00 0.03 0.01 0.00 0.01 -0.24 -0.03 -0.30 9 1 0.03 -0.01 -0.03 0.04 -0.02 -0.05 -0.35 0.13 0.39 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.08 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 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 0.00 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 22 1 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.06 -0.03 0.04 23 6 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.03 -0.03 0.03 24 6 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 25 6 -0.02 0.00 0.00 -0.02 0.01 0.01 0.00 0.02 0.01 26 6 -0.01 0.00 -0.02 -0.03 0.01 -0.03 -0.04 0.00 0.00 27 6 -0.01 -0.02 0.02 -0.02 -0.06 0.06 0.07 0.03 -0.04 28 1 0.04 0.03 0.00 0.13 0.05 0.06 0.12 0.15 0.01 29 1 0.26 -0.04 -0.08 0.54 -0.18 -0.22 0.14 -0.15 -0.13 30 1 0.18 0.03 -0.03 0.42 0.10 -0.06 0.23 0.05 -0.02 31 1 0.05 0.10 -0.08 0.13 0.32 -0.22 -0.36 0.13 0.36 32 1 0.06 0.01 0.04 0.07 0.04 0.03 -0.06 0.03 -0.06 33 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 34 8 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 35 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 36 1 -0.06 0.05 0.14 -0.11 0.07 0.27 -0.02 0.02 0.06 37 8 -0.01 0.01 0.01 -0.01 0.01 0.02 0.01 0.00 0.01 38 1 0.04 0.00 -0.04 0.05 0.01 -0.06 -0.06 0.00 0.06 39 6 0.00 0.01 -0.02 -0.01 0.02 -0.07 0.02 -0.01 0.04 40 8 0.00 0.00 0.01 0.01 0.00 0.05 -0.01 0.00 -0.03 41 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.01 0.01 43 1 0.00 -0.01 0.02 0.01 -0.02 0.06 -0.01 0.02 -0.04 44 1 0.01 -0.01 0.02 0.02 -0.02 0.07 -0.01 0.01 -0.04 45 1 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.02 0.00 46 6 -0.02 -0.05 -0.09 0.00 0.02 0.02 0.00 0.00 -0.01 47 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 49 6 0.03 -0.07 0.02 -0.02 0.03 0.00 0.00 0.00 0.00 50 6 -0.01 0.02 0.04 0.01 -0.02 -0.02 -0.01 -0.01 0.00 51 1 -0.07 0.40 0.48 0.00 -0.10 -0.15 -0.01 0.03 0.03 52 1 -0.22 -0.22 0.01 0.09 0.09 -0.03 0.01 0.01 -0.01 53 1 -0.14 0.16 0.03 0.08 -0.11 0.00 0.02 0.01 0.00 54 1 -0.14 0.01 0.12 0.01 0.06 0.04 0.02 0.04 0.02 55 1 -0.03 -0.03 -0.05 0.01 0.01 0.02 0.00 0.00 0.00 56 8 0.02 0.00 0.01 -0.01 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 0.03 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 59 8 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 60 1 -0.03 0.17 -0.14 0.02 -0.09 0.07 0.00 -0.02 0.01 61 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.23 -0.03 -0.03 -0.10 -0.01 -0.01 0.00 0.00 63 6 0.02 -0.03 -0.11 -0.01 0.01 0.03 0.00 0.00 0.00 64 8 0.02 0.04 0.10 -0.01 -0.01 -0.03 0.00 0.00 0.00 65 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.03 -0.02 -0.05 0.01 0.01 0.02 0.00 0.00 0.00 67 1 0.01 0.08 0.12 0.00 -0.02 -0.04 0.00 0.00 0.00 68 1 0.18 0.09 0.16 -0.05 -0.03 -0.05 0.00 0.00 0.00 69 1 -0.07 -0.05 -0.01 0.02 0.02 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 0.00 136 137 138 A A A Frequencies -- 1329.0975 1334.3132 1341.0238 Red. masses -- 2.1295 1.3244 1.6287 Frc consts -- 2.2164 1.3893 1.7257 IR Inten -- 390.6555 18.5548 29.6026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.01 0.00 0.00 0.00 0.08 -0.05 -0.04 2 6 0.05 0.00 0.03 0.00 0.00 0.00 -0.06 0.03 -0.06 3 6 0.02 -0.06 -0.03 0.00 0.00 0.00 0.02 -0.02 0.02 4 6 0.01 0.02 0.05 0.00 0.00 0.00 -0.02 0.04 0.07 5 6 -0.02 -0.02 -0.07 0.00 0.00 0.00 -0.02 0.00 0.01 6 1 0.01 0.22 -0.16 0.00 -0.01 0.00 0.20 0.19 -0.10 7 1 -0.07 -0.04 0.07 0.01 0.01 0.00 -0.07 -0.30 -0.31 8 1 0.33 0.03 0.42 0.00 0.00 0.01 -0.22 -0.03 -0.28 9 1 -0.31 0.10 -0.08 0.02 -0.01 -0.01 0.21 -0.01 0.53 10 8 0.02 -0.02 -0.03 0.00 0.00 0.00 -0.02 -0.01 0.01 11 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 12 8 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 13 1 -0.06 -0.35 -0.05 0.00 0.01 0.00 0.00 -0.01 -0.01 14 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.02 0.14 0.03 0.00 0.00 0.00 0.01 0.11 0.02 16 6 -0.04 0.07 0.18 0.00 0.00 0.00 -0.03 0.04 0.09 17 8 0.07 -0.02 -0.12 0.00 0.00 0.00 0.04 -0.01 -0.05 18 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 19 6 -0.06 -0.01 0.05 0.00 0.00 0.00 -0.03 -0.01 0.03 20 1 0.03 -0.04 0.04 0.00 0.00 0.00 0.05 0.00 0.02 21 1 0.03 0.01 -0.15 0.00 0.00 0.00 0.02 0.01 -0.08 22 1 0.25 0.15 -0.19 0.00 0.00 0.00 0.12 0.08 -0.10 23 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 24 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 25 6 0.00 0.02 0.01 0.01 0.00 0.00 0.00 -0.03 -0.01 26 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 27 6 0.04 0.02 -0.03 0.00 0.00 0.00 -0.04 -0.03 0.03 28 1 0.09 0.06 0.04 0.00 0.00 0.00 0.02 0.01 -0.01 29 1 0.08 -0.11 -0.10 -0.04 0.00 0.00 -0.09 0.15 0.13 30 1 0.12 0.03 -0.02 -0.04 -0.01 0.01 -0.12 0.00 0.00 31 1 -0.14 -0.02 0.17 0.01 -0.02 0.00 0.12 0.14 -0.19 32 1 -0.04 0.02 -0.04 0.04 0.03 0.03 0.06 -0.06 0.08 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 -0.01 36 1 -0.01 0.01 0.02 0.01 0.01 -0.03 0.00 0.00 -0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 38 1 -0.04 0.00 0.04 -0.01 0.00 0.01 0.05 0.00 -0.05 39 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 -0.04 40 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 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 0.01 -0.01 43 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.03 44 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.03 45 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 46 6 0.00 0.01 0.01 -0.01 0.02 -0.02 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.04 0.01 0.01 0.00 0.00 0.00 49 6 -0.01 0.00 0.00 -0.08 -0.07 0.06 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.02 -0.05 -0.06 0.01 0.00 0.00 51 1 -0.01 -0.01 -0.03 -0.02 0.06 0.02 0.01 -0.02 -0.01 52 1 0.02 0.02 -0.02 0.08 0.23 -0.38 -0.01 -0.01 0.00 53 1 0.03 -0.01 0.00 0.24 0.52 -0.02 -0.02 0.01 0.00 54 1 0.03 0.02 -0.01 -0.04 0.40 0.30 -0.05 -0.02 0.02 55 1 0.00 0.00 0.01 -0.06 0.03 0.05 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 60 1 0.00 -0.02 0.01 0.02 -0.09 0.07 0.00 0.01 -0.01 61 8 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 62 1 0.00 -0.01 0.00 0.04 0.38 -0.02 0.00 0.01 0.00 63 6 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.01 64 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 68 1 0.00 0.00 0.00 -0.03 -0.02 -0.03 -0.01 0.00 -0.01 69 1 0.00 0.00 0.00 -0.01 0.01 -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 0.00 139 140 141 A A A Frequencies -- 1342.9002 1349.0949 1349.3439 Red. masses -- 1.3571 1.3919 1.5346 Frc consts -- 1.4420 1.4926 1.6462 IR Inten -- 54.7608 123.4474 91.0473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.06 -0.02 0.02 -0.03 0.02 -0.01 -0.01 0.01 0.00 3 6 0.01 -0.03 -0.01 -0.03 0.04 0.00 -0.02 0.02 0.00 4 6 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 5 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.15 0.07 -0.03 0.14 -0.14 0.07 0.06 -0.07 0.04 7 1 -0.11 0.00 0.11 0.17 0.15 0.01 0.09 0.08 0.01 8 1 0.03 0.00 0.04 0.04 0.00 0.07 0.01 0.00 0.02 9 1 -0.43 0.11 -0.10 0.37 -0.10 0.00 0.17 -0.04 0.01 10 8 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.01 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 -0.01 12 8 0.00 0.01 0.01 0.01 -0.02 -0.01 0.00 -0.01 0.00 13 1 -0.03 -0.18 -0.03 0.04 0.21 0.03 0.02 0.11 0.02 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.01 -0.01 -0.03 0.00 0.01 0.02 0.00 0.00 0.01 17 8 -0.01 0.00 0.02 0.01 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 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.03 0.01 0.00 -0.02 0.00 0.00 0.00 22 1 -0.04 -0.02 0.03 0.03 0.02 -0.02 0.01 0.00 -0.01 23 6 -0.02 -0.03 0.00 -0.07 -0.05 0.00 -0.05 -0.04 0.01 24 6 0.01 0.02 0.02 0.00 0.01 0.00 0.01 0.01 0.01 25 6 -0.01 -0.05 -0.02 0.00 0.01 0.01 0.00 -0.01 0.00 26 6 0.08 0.00 0.03 0.00 0.00 0.01 0.02 0.00 0.01 27 6 -0.03 -0.03 0.02 0.04 0.05 -0.01 0.01 0.02 0.00 28 1 0.26 0.22 0.04 0.49 0.35 0.16 0.37 0.29 0.10 29 1 -0.21 0.28 0.25 -0.03 -0.06 -0.03 -0.05 0.06 0.05 30 1 -0.17 0.06 -0.05 -0.05 -0.04 0.03 -0.09 -0.02 0.01 31 1 -0.05 0.45 -0.13 -0.13 0.08 0.14 -0.08 0.15 0.05 32 1 0.09 -0.17 0.15 -0.04 -0.13 0.01 0.08 -0.06 0.08 33 8 0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.00 -0.01 -0.03 34 8 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 35 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 -0.01 -0.01 0.01 0.03 0.00 0.00 0.00 37 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.10 0.01 -0.10 -0.01 0.00 0.02 0.02 0.00 -0.02 39 6 -0.01 0.02 -0.05 0.02 0.00 0.03 0.01 0.00 0.00 40 8 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 41 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 43 1 0.00 -0.01 0.04 -0.01 0.01 -0.03 0.00 0.00 -0.01 44 1 0.01 -0.01 0.04 0.00 0.00 -0.03 0.00 0.00 0.00 45 1 0.02 -0.03 0.01 0.00 0.02 0.00 0.00 0.00 0.00 46 6 0.00 -0.01 -0.01 0.00 -0.02 -0.03 0.01 0.04 0.05 47 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 48 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 49 6 0.01 -0.01 0.01 0.03 -0.01 0.01 -0.05 0.02 -0.02 50 6 0.02 0.01 -0.01 0.02 -0.01 -0.01 -0.03 0.02 0.02 51 1 0.04 -0.02 0.03 0.13 -0.02 0.13 -0.23 0.00 -0.25 52 1 -0.02 -0.03 0.03 -0.05 -0.09 0.10 0.09 0.16 -0.17 53 1 -0.07 0.03 0.01 -0.18 0.02 0.04 0.30 -0.04 -0.06 54 1 -0.13 -0.04 0.05 -0.25 -0.01 0.16 0.39 -0.02 -0.28 55 1 0.01 -0.01 -0.01 0.07 -0.01 -0.05 -0.13 0.02 0.10 56 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.02 0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 60 1 0.00 0.02 -0.02 -0.01 0.03 -0.02 0.01 -0.04 0.03 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 62 1 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 63 6 0.00 0.01 0.02 -0.01 0.04 0.06 0.02 -0.07 -0.11 64 8 0.00 -0.01 -0.01 -0.01 -0.02 -0.04 0.02 0.03 0.07 65 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 66 6 0.00 0.00 0.01 0.02 0.01 0.02 -0.03 -0.01 -0.04 67 1 -0.01 -0.01 -0.02 -0.02 -0.04 -0.05 0.03 0.07 0.09 68 1 -0.02 -0.01 -0.02 -0.07 -0.03 -0.07 0.13 0.06 0.12 69 1 0.00 0.01 0.00 -0.02 0.03 -0.01 0.04 -0.05 0.02 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 -- 1364.6757 1370.7960 1373.9935 Red. masses -- 1.4230 1.2886 1.7529 Frc consts -- 1.5614 1.4267 1.9497 IR Inten -- 32.5920 4.4436 28.1827 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 -0.04 0.05 0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.06 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.10 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 6 1 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.22 0.55 -0.22 7 1 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.19 -0.09 0.06 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.08 9 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.24 -0.02 0.09 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 13 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.18 -0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 15 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.17 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.08 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.03 -0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.07 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.06 0.09 23 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 -0.03 24 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 25 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.04 0.03 26 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.02 28 1 0.01 0.01 0.00 0.05 0.03 0.02 0.26 0.09 0.15 29 1 0.00 0.06 0.04 -0.01 0.00 -0.01 0.04 -0.16 -0.12 30 1 0.06 0.00 0.00 -0.03 -0.01 0.01 -0.15 -0.09 0.04 31 1 0.00 -0.01 0.01 0.02 0.00 -0.02 0.23 -0.21 -0.14 32 1 0.16 -0.01 0.13 0.23 0.12 0.14 0.03 -0.04 0.02 33 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 34 8 -0.01 -0.01 0.01 0.00 -0.02 0.03 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 36 1 0.02 -0.01 -0.03 0.03 -0.02 -0.06 -0.01 0.00 0.02 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.04 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 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 -0.01 0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.03 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.01 46 6 -0.04 -0.05 -0.10 0.04 0.02 0.00 0.00 0.00 0.00 47 6 -0.01 0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 48 6 0.02 -0.01 0.01 0.00 0.01 -0.04 0.00 0.00 0.00 49 6 -0.05 0.02 -0.03 0.06 0.01 0.02 0.00 0.00 0.00 50 6 -0.04 0.02 0.09 -0.09 -0.06 -0.04 0.00 0.00 0.00 51 1 0.40 0.08 0.54 -0.19 0.17 -0.03 0.03 -0.01 0.02 52 1 0.05 0.11 -0.16 -0.05 -0.22 0.34 0.00 0.01 -0.01 53 1 0.33 -0.11 -0.07 -0.24 -0.01 0.06 0.02 -0.01 0.00 54 1 0.43 0.00 -0.22 0.51 0.52 -0.02 0.01 -0.01 -0.01 55 1 0.10 0.02 -0.05 0.18 0.00 -0.08 0.00 0.00 0.00 56 8 0.01 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 57 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.02 0.03 -0.01 -0.04 -0.04 0.01 0.00 0.00 0.00 59 8 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 60 1 0.00 -0.05 0.04 0.01 -0.02 0.01 0.00 0.00 0.00 61 8 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 62 1 -0.01 -0.11 0.01 -0.01 0.11 -0.02 0.00 -0.01 0.00 63 6 -0.01 0.04 0.06 0.00 0.02 0.02 0.00 0.00 0.00 64 8 -0.01 -0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 65 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 67 1 -0.02 -0.04 -0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 68 1 -0.06 -0.03 -0.05 -0.02 -0.01 -0.02 0.00 0.00 0.00 69 1 -0.04 0.03 -0.02 -0.01 0.01 -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 0.00 145 146 147 A A A Frequencies -- 1374.9807 1391.9456 1396.5565 Red. masses -- 1.2901 1.6205 1.3673 Frc consts -- 1.4371 1.8498 1.5711 IR Inten -- 11.2735 35.0172 46.2371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.04 0.04 0.04 0.00 0.00 0.00 2 6 -0.01 0.02 -0.04 -0.06 0.04 0.00 0.00 0.00 0.00 3 6 0.02 -0.03 0.04 0.02 -0.02 0.00 0.00 0.00 0.00 4 6 -0.09 -0.06 -0.03 0.03 0.03 0.03 0.00 0.00 0.00 5 6 0.00 0.02 -0.01 0.00 -0.02 -0.03 0.00 0.00 0.00 6 1 -0.05 0.23 -0.07 0.01 0.09 -0.04 0.00 0.00 0.00 7 1 0.29 0.58 0.33 -0.13 -0.22 -0.09 0.01 0.01 0.00 8 1 0.00 -0.01 0.04 0.14 0.02 0.14 -0.01 0.00 -0.01 9 1 -0.04 0.05 0.35 0.38 -0.09 -0.02 -0.01 0.00 0.00 10 8 0.01 -0.02 -0.01 0.02 -0.02 -0.01 0.00 0.00 0.00 11 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 12 8 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 0.23 0.03 -0.02 -0.05 -0.02 0.00 0.01 0.00 14 8 0.03 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 15 1 0.05 0.33 0.07 -0.01 -0.09 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.01 -0.02 -0.04 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 -0.01 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 0.01 0.01 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.04 -0.02 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 -0.02 -0.02 0.04 0.00 0.00 0.00 22 1 0.01 0.01 -0.01 -0.05 -0.03 0.04 0.00 0.00 0.00 23 6 0.02 0.00 0.02 0.02 -0.03 0.06 -0.01 0.01 -0.01 24 6 0.00 0.00 0.00 0.01 0.04 0.02 -0.03 -0.02 -0.02 25 6 0.00 -0.02 -0.02 0.01 -0.09 -0.06 0.01 -0.02 -0.03 26 6 0.00 0.01 0.01 -0.07 0.02 0.01 -0.03 0.00 0.00 27 6 0.01 -0.02 -0.01 0.05 0.01 -0.03 0.00 0.01 0.00 28 1 -0.16 -0.07 -0.09 -0.16 0.07 -0.21 0.05 -0.03 0.08 29 1 -0.02 0.09 0.07 -0.08 0.30 0.24 -0.02 0.07 0.03 30 1 0.08 0.04 -0.02 0.49 0.04 0.04 0.23 0.01 0.02 31 1 -0.08 0.10 0.04 -0.25 0.06 0.25 0.03 -0.07 0.00 32 1 -0.01 0.03 -0.01 -0.06 -0.04 -0.01 0.40 0.17 0.28 33 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.02 35 8 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.02 36 1 0.01 0.00 -0.02 0.04 -0.02 -0.09 0.09 -0.06 -0.22 37 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.04 0.00 0.04 0.00 0.00 0.00 39 6 -0.01 0.01 -0.03 -0.01 0.03 -0.07 0.01 -0.01 0.03 40 8 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.01 41 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 43 1 0.00 -0.02 0.02 0.01 -0.03 0.06 0.00 0.01 -0.03 44 1 0.01 -0.01 0.02 0.03 -0.03 0.06 -0.01 0.01 -0.03 45 1 0.01 -0.02 0.01 0.03 -0.07 0.03 -0.01 0.03 -0.01 46 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 0.05 0.04 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 48 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.06 49 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 0.01 -0.01 50 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.03 51 1 -0.02 0.01 -0.01 -0.06 0.02 -0.04 0.42 -0.32 0.03 52 1 0.00 -0.01 0.02 0.00 -0.02 0.05 -0.06 0.09 -0.26 53 1 -0.01 0.01 0.00 0.01 0.05 0.00 -0.35 -0.10 0.05 54 1 0.02 0.03 0.00 -0.01 0.01 0.00 -0.05 0.12 0.10 55 1 0.01 0.00 0.00 0.02 0.01 0.00 -0.14 -0.08 -0.05 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 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 -0.02 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 60 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 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 0.01 0.00 0.01 0.01 0.01 0.02 -0.02 0.01 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 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 -0.01 0.00 -0.01 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.04 68 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.05 0.02 0.05 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 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 -- 1399.6476 1408.6731 1410.7238 Red. masses -- 1.3753 1.4240 1.3524 Frc consts -- 1.5874 1.6649 1.5857 IR Inten -- 11.4968 37.4881 14.7444 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.00 0.00 2 6 0.01 -0.01 0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 7 1 0.03 0.04 0.01 -0.04 -0.04 0.01 0.01 0.01 0.00 8 1 -0.04 0.00 -0.04 0.05 0.01 0.07 -0.02 0.00 -0.02 9 1 -0.08 0.02 -0.02 0.10 -0.02 0.06 -0.04 0.01 -0.02 10 8 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 11 8 0.00 0.01 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 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.03 0.01 -0.01 -0.06 -0.01 0.00 0.02 0.00 16 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 23 6 -0.02 0.03 -0.04 0.00 -0.03 0.02 0.01 0.00 0.01 24 6 -0.03 0.00 -0.02 -0.03 -0.12 0.00 0.02 0.07 0.00 25 6 0.01 -0.03 -0.04 -0.01 0.05 -0.01 0.00 -0.01 0.02 26 6 -0.05 0.00 0.00 0.05 0.02 0.01 -0.01 -0.01 -0.01 27 6 0.00 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.00 28 1 0.12 -0.08 0.19 -0.04 0.05 -0.09 -0.04 0.01 -0.04 29 1 -0.03 0.08 0.04 0.09 0.01 -0.06 -0.03 -0.06 0.00 30 1 0.33 0.03 0.01 -0.29 -0.01 -0.01 0.04 -0.02 0.01 31 1 0.12 -0.13 -0.06 -0.14 0.23 0.05 0.04 -0.10 0.00 32 1 0.37 0.07 0.30 0.13 0.66 -0.11 -0.12 -0.43 0.03 33 8 0.01 -0.01 -0.01 0.00 0.02 0.02 0.00 -0.01 -0.01 34 8 -0.03 -0.01 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 35 8 0.00 0.01 0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 36 1 0.10 -0.07 -0.24 0.05 -0.04 -0.12 -0.06 0.04 0.14 37 8 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 38 1 0.01 0.00 -0.01 -0.02 -0.01 0.02 0.00 0.00 0.00 39 6 0.01 -0.02 0.06 0.00 0.01 -0.04 0.00 0.00 0.00 40 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 41 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 43 1 -0.01 0.03 -0.06 0.00 -0.02 0.04 0.00 0.00 0.00 44 1 -0.03 0.03 -0.06 0.02 -0.02 0.04 0.00 0.00 0.00 45 1 -0.03 0.06 -0.03 0.02 -0.04 0.02 0.00 0.00 0.00 46 6 0.03 -0.03 -0.01 -0.04 0.01 -0.01 -0.07 0.05 -0.01 47 6 -0.01 -0.02 -0.02 0.01 -0.02 -0.05 0.02 -0.04 -0.08 48 6 -0.01 0.01 -0.06 -0.01 0.02 -0.04 0.00 0.04 -0.04 49 6 -0.04 -0.02 0.02 -0.02 0.00 0.01 -0.01 0.00 0.01 50 6 0.04 0.05 0.01 0.02 0.00 0.01 0.00 -0.03 -0.01 51 1 -0.23 0.10 -0.11 0.17 -0.11 0.05 0.34 -0.21 0.07 52 1 0.08 -0.07 0.32 0.05 -0.07 0.28 0.02 -0.15 0.43 53 1 0.29 0.12 -0.04 0.15 0.00 -0.01 0.08 0.04 0.00 54 1 -0.17 -0.21 -0.04 -0.08 -0.03 0.05 0.08 0.18 0.08 55 1 0.04 0.10 0.16 -0.07 0.12 0.26 -0.21 0.16 0.44 56 8 0.00 -0.01 0.01 0.01 0.00 0.00 0.02 -0.01 0.01 57 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 58 1 0.05 0.07 -0.01 0.08 0.10 -0.02 0.10 0.12 -0.03 59 8 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 60 1 -0.01 0.08 -0.07 0.00 0.02 -0.02 0.01 -0.06 0.05 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 62 1 0.04 0.03 0.02 0.01 0.02 0.00 -0.02 0.04 -0.01 63 6 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 -0.03 -0.02 64 8 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 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 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 67 1 -0.01 -0.02 -0.02 0.01 0.00 0.00 0.02 0.01 0.01 68 1 -0.03 -0.02 -0.03 0.01 -0.01 0.01 0.03 0.00 0.03 69 1 -0.03 0.01 -0.01 -0.01 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 0.00 151 152 153 A A A Frequencies -- 1413.1547 1416.8756 1418.9633 Red. masses -- 1.5040 1.3569 1.2538 Frc consts -- 1.7697 1.6050 1.4874 IR Inten -- 48.6347 32.8041 34.3334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 0.02 -0.02 -0.02 -0.01 -0.09 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.05 0.04 0.00 0.00 0.00 0.00 4 6 0.03 0.01 0.00 0.06 -0.02 -0.09 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 6 1 0.03 -0.05 0.03 -0.15 -0.35 0.21 0.00 0.00 0.00 7 1 -0.07 -0.07 0.03 -0.22 0.05 0.35 0.00 0.00 0.00 8 1 0.10 0.01 0.12 0.09 0.02 0.16 0.00 0.00 0.00 9 1 0.20 -0.04 0.13 0.04 0.02 0.56 0.01 0.00 0.01 10 8 0.02 -0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 13 1 0.00 0.01 0.00 -0.05 -0.27 -0.04 0.00 0.00 0.00 14 8 -0.01 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 15 1 -0.02 -0.11 -0.02 -0.05 -0.30 -0.06 0.00 0.00 0.00 16 6 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 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 -0.02 -0.01 0.00 0.01 0.02 0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 -0.01 -0.01 0.01 0.02 0.02 -0.03 0.00 0.00 0.00 23 6 0.00 0.09 -0.06 0.00 -0.01 0.01 0.00 0.01 -0.01 24 6 0.00 0.03 -0.01 0.00 0.01 -0.01 0.01 0.01 0.01 25 6 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 26 6 0.02 0.01 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.01 27 6 0.05 -0.10 -0.02 -0.03 0.02 0.01 0.00 -0.01 0.00 28 1 -0.16 -0.44 0.28 0.03 0.08 -0.06 0.00 -0.04 0.04 29 1 -0.01 -0.06 -0.02 0.00 -0.03 -0.01 0.02 0.00 -0.01 30 1 -0.16 0.12 -0.10 0.03 -0.05 0.04 0.01 0.03 -0.03 31 1 -0.29 0.50 0.11 0.13 -0.17 -0.08 -0.01 0.04 -0.01 32 1 0.12 -0.20 0.15 0.03 -0.07 0.05 -0.08 -0.04 -0.05 33 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.05 0.02 0.12 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 -0.02 0.00 0.03 0.01 0.00 -0.01 0.02 0.00 -0.02 39 6 0.01 -0.03 0.08 0.00 0.00 -0.01 0.00 0.00 0.01 40 8 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 0.05 -0.09 0.00 -0.01 0.01 0.00 0.01 -0.01 44 1 -0.05 0.04 -0.09 0.01 -0.01 0.02 -0.01 0.01 -0.01 45 1 -0.06 0.10 -0.04 0.01 -0.02 0.01 -0.01 0.01 -0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.05 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.03 48 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 51 1 -0.02 0.02 0.00 -0.02 0.00 -0.01 0.22 -0.21 -0.02 52 1 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.05 -0.02 0.10 53 1 -0.01 -0.05 0.01 0.00 0.00 0.00 0.18 0.19 -0.03 54 1 0.02 0.01 -0.01 -0.02 -0.01 0.00 -0.02 0.02 0.03 55 1 -0.06 -0.01 0.02 0.02 0.00 -0.02 0.80 0.12 -0.29 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.03 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 58 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.05 0.07 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 60 1 0.00 -0.03 0.02 0.00 0.01 -0.01 -0.01 0.11 -0.10 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 62 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 -0.07 0.01 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 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 -0.01 0.00 -0.01 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 0.04 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.05 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 0.02 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 -- 1425.3806 1430.1492 1435.2183 Red. masses -- 1.3771 1.5140 1.7658 Frc consts -- 1.6485 1.8244 2.1430 IR Inten -- 40.8532 29.5390 22.1727 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.07 0.08 0.09 2 6 0.00 0.00 0.01 0.00 0.00 0.01 0.06 -0.03 -0.05 3 6 0.00 -0.01 0.00 0.01 0.00 0.00 -0.09 0.03 0.00 4 6 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 -0.07 6 1 0.01 0.03 -0.02 -0.04 0.01 0.00 0.42 -0.13 0.00 7 1 0.02 -0.01 -0.03 -0.01 0.02 0.03 0.16 -0.14 -0.31 8 1 0.00 0.00 -0.01 -0.02 0.00 -0.02 0.21 0.01 0.20 9 1 0.00 0.00 -0.07 0.01 0.00 -0.04 -0.27 0.09 0.41 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 13 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.04 0.20 0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 15 1 0.00 0.03 0.01 0.00 0.00 0.00 0.01 0.09 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.05 17 8 0.00 0.00 0.00 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 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 20 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.11 -0.08 -0.02 21 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.05 -0.06 0.07 22 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.09 -0.05 0.09 23 6 0.04 -0.04 0.07 0.00 0.00 0.00 0.01 -0.01 0.01 24 6 -0.05 0.02 -0.07 -0.01 -0.01 0.00 0.00 0.00 -0.01 25 6 0.02 0.03 0.06 0.02 -0.01 0.00 -0.01 0.02 0.01 26 6 0.01 0.04 -0.03 -0.01 0.02 -0.02 0.01 -0.05 0.03 27 6 0.01 0.00 -0.02 0.00 0.00 0.01 -0.03 0.02 -0.01 28 1 -0.20 0.10 -0.28 0.01 0.00 0.01 0.00 0.04 -0.05 29 1 0.02 -0.24 -0.13 -0.04 0.06 0.05 -0.05 -0.11 -0.08 30 1 -0.24 -0.16 0.13 0.01 -0.07 0.08 0.03 0.14 -0.15 31 1 -0.12 -0.04 0.13 0.01 -0.02 0.01 0.09 -0.12 -0.07 32 1 0.46 -0.28 0.44 0.05 0.07 0.02 0.04 -0.05 0.04 33 8 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 35 8 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 36 1 -0.05 0.03 0.12 -0.03 0.03 0.06 0.03 -0.02 -0.07 37 8 0.01 -0.02 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 38 1 -0.12 -0.01 0.12 -0.06 -0.01 0.06 0.13 0.01 -0.13 39 6 -0.01 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 40 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 -0.05 0.07 0.00 0.00 0.00 0.00 -0.02 0.01 44 1 0.04 -0.03 0.07 0.00 0.00 0.00 0.01 -0.01 0.01 45 1 0.04 -0.08 0.03 0.00 0.00 0.00 0.01 -0.02 0.01 46 6 0.01 -0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 47 6 -0.01 0.00 0.01 0.00 -0.01 0.06 0.00 0.00 0.01 48 6 -0.02 -0.01 -0.01 0.14 0.08 0.01 0.02 0.01 0.00 49 6 -0.01 0.00 0.01 -0.07 -0.01 0.01 -0.01 -0.01 0.00 50 6 0.02 0.03 -0.01 0.03 0.02 0.02 0.00 0.01 0.00 51 1 -0.06 0.00 -0.06 0.06 -0.09 -0.03 0.00 -0.01 -0.01 52 1 0.05 0.06 -0.02 -0.24 -0.35 0.11 -0.04 -0.06 0.02 53 1 0.05 -0.05 0.01 0.09 -0.25 0.01 0.01 0.00 -0.01 54 1 -0.13 -0.10 0.00 -0.09 -0.13 -0.02 -0.02 -0.03 -0.01 55 1 0.11 0.01 -0.07 0.09 -0.09 -0.15 -0.01 -0.03 -0.03 56 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.01 58 1 0.01 0.02 0.00 -0.17 -0.23 0.05 -0.03 -0.05 0.01 59 8 0.01 0.00 0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 60 1 -0.01 0.08 -0.07 0.07 -0.45 0.39 0.01 -0.07 0.06 61 8 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 62 1 0.00 0.05 -0.01 0.01 0.33 -0.05 0.01 0.03 0.00 63 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.01 0.03 0.02 0.00 0.01 0.00 69 1 0.00 0.00 0.00 0.05 -0.01 0.01 0.01 0.00 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 158 159 A A A Frequencies -- 1444.1286 1451.9497 1457.0549 Red. masses -- 1.5244 1.5340 1.6186 Frc consts -- 1.8731 1.9054 2.0246 IR Inten -- 11.2627 4.1318 10.8861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.00 0.00 0.00 -0.02 -0.01 -0.03 2 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 3 6 -0.02 0.02 -0.01 0.00 0.00 -0.01 -0.10 -0.06 0.10 4 6 -0.02 0.01 0.03 -0.01 0.00 0.01 0.11 0.00 -0.08 5 6 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 0.02 6 1 0.11 -0.10 0.02 0.01 -0.03 0.01 0.15 0.42 -0.15 7 1 0.08 -0.01 -0.11 0.02 0.00 -0.02 -0.25 -0.13 0.20 8 1 0.05 0.00 0.04 0.00 0.00 0.00 0.05 0.02 0.09 9 1 -0.16 0.05 0.14 -0.02 0.01 0.02 -0.13 0.05 0.00 10 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.04 13 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.10 0.56 0.08 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 15 1 0.01 0.07 0.02 0.00 0.02 0.00 -0.05 -0.32 -0.07 16 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 1 -0.04 -0.03 -0.01 -0.01 0.00 0.00 0.03 0.04 0.01 21 1 -0.02 -0.02 0.02 0.00 0.00 0.00 0.02 0.03 -0.01 22 1 -0.03 -0.02 0.03 -0.01 0.00 0.00 0.04 0.02 -0.04 23 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 25 6 0.03 -0.05 -0.01 -0.02 -0.01 0.00 0.02 0.00 0.00 26 6 -0.02 0.12 -0.09 0.00 0.03 -0.02 -0.01 0.00 -0.01 27 6 0.01 -0.02 0.04 0.00 -0.01 0.01 -0.01 0.01 0.01 28 1 0.09 -0.03 0.11 0.00 -0.01 0.01 0.02 0.01 0.01 29 1 0.07 0.24 0.19 0.10 0.02 0.00 -0.06 0.03 0.03 30 1 -0.05 -0.40 0.42 -0.05 -0.10 0.10 0.02 -0.02 0.01 31 1 0.10 0.00 -0.05 0.00 0.03 0.00 0.05 -0.06 -0.02 32 1 -0.07 0.12 -0.08 -0.03 -0.03 -0.02 -0.02 0.03 -0.02 33 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 -0.11 0.07 0.25 0.01 -0.02 -0.03 -0.04 0.03 0.09 37 8 0.03 -0.04 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 38 1 -0.31 -0.03 0.31 -0.08 -0.01 0.07 0.00 0.00 0.00 39 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 44 1 -0.02 0.02 -0.04 0.00 0.00 0.00 0.01 0.00 -0.01 45 1 -0.02 0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 46 6 0.00 0.00 0.00 -0.03 0.02 0.01 -0.01 0.00 0.00 47 6 -0.01 -0.01 -0.03 0.08 0.04 0.13 0.01 0.01 0.02 48 6 -0.02 -0.02 0.01 -0.04 -0.02 -0.10 -0.02 -0.02 -0.02 49 6 0.01 0.02 0.01 -0.01 -0.02 0.00 -0.01 0.02 0.03 50 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 51 1 -0.01 0.02 0.01 0.14 -0.09 0.04 0.02 0.00 0.02 52 1 0.05 0.08 -0.04 0.13 -0.03 0.28 0.09 0.07 0.04 53 1 -0.03 -0.12 0.03 0.26 0.31 -0.06 0.06 -0.18 0.04 54 1 0.02 0.04 0.02 0.03 0.04 0.01 -0.01 0.02 0.03 55 1 0.08 0.07 0.05 -0.38 -0.38 -0.28 -0.02 -0.04 -0.05 56 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 57 8 0.00 -0.01 0.01 0.00 0.03 -0.04 0.00 0.00 0.00 58 1 0.07 0.09 -0.02 -0.25 -0.33 0.07 -0.02 -0.02 0.01 59 8 0.01 0.00 0.00 0.01 0.00 0.02 0.01 0.00 0.01 60 1 -0.01 0.07 -0.06 -0.03 0.13 -0.08 -0.01 0.08 -0.06 61 8 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.02 62 1 -0.03 0.07 -0.03 0.01 -0.20 0.04 -0.01 0.18 -0.03 63 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 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 0.01 0.00 0.00 0.00 68 1 0.00 -0.01 0.00 0.01 0.02 0.02 0.00 0.00 0.00 69 1 -0.01 0.00 0.00 0.03 0.01 -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 0.00 160 161 162 A A A Frequencies -- 1457.8786 1483.1304 1495.6111 Red. masses -- 1.3957 1.3269 1.2901 Frc consts -- 1.7478 1.7197 1.7002 IR Inten -- 42.9172 17.0727 26.5045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.00 -0.02 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 0.06 0.12 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.06 0.02 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.18 0.02 0.00 0.00 0.00 0.00 0.01 0.01 14 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.10 -0.02 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.01 -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 0.01 -0.02 0.02 24 6 -0.01 0.00 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 25 6 -0.04 -0.01 0.00 0.13 0.01 0.01 0.00 0.00 0.00 26 6 0.01 0.05 -0.02 -0.03 -0.04 0.01 0.00 0.00 0.00 27 6 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.01 0.01 0.00 28 1 0.00 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.04 -0.08 29 1 0.18 0.00 -0.04 -0.35 0.04 0.13 0.01 -0.01 -0.01 30 1 -0.07 -0.13 0.14 0.08 0.09 -0.11 -0.01 0.00 0.00 31 1 0.00 0.04 -0.01 0.02 -0.09 0.01 -0.01 -0.01 0.00 32 1 0.03 -0.06 0.04 0.15 0.25 0.06 0.01 -0.01 0.00 33 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.01 0.00 0.02 -0.03 -0.01 -0.05 0.00 0.00 0.00 36 1 0.07 -0.05 -0.16 -0.29 0.16 0.66 0.01 0.00 -0.02 37 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 38 1 -0.10 -0.01 0.10 0.07 0.01 -0.06 0.01 0.00 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 -0.07 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.06 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.07 43 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.04 0.26 -0.38 44 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.21 0.18 -0.49 45 1 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.19 0.59 -0.21 46 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.06 0.05 0.04 0.00 0.01 0.00 0.00 0.00 0.00 49 6 0.03 -0.07 -0.07 0.01 -0.03 -0.02 0.00 0.00 0.00 50 6 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 51 1 -0.04 0.00 -0.05 0.01 -0.01 -0.01 0.00 0.00 0.00 52 1 -0.23 -0.18 -0.08 -0.04 -0.04 0.01 0.00 0.00 0.00 53 1 -0.14 0.51 -0.10 -0.01 0.25 -0.04 0.00 0.00 0.00 54 1 0.04 -0.04 -0.08 0.01 0.00 -0.02 -0.01 0.00 0.00 55 1 0.03 0.08 0.10 -0.02 -0.01 0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.02 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 59 8 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.03 -0.18 0.15 0.00 -0.01 0.01 0.00 0.00 0.00 61 8 -0.01 0.03 0.04 0.00 0.02 0.02 0.00 0.00 0.00 62 1 0.02 -0.51 0.09 -0.05 -0.29 0.02 0.00 0.00 0.00 63 6 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 69 1 -0.01 0.00 0.00 -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 0.00 163 164 165 A A A Frequencies -- 1510.3154 1511.1223 1512.5779 Red. masses -- 1.1345 1.1420 1.1636 Frc consts -- 1.5247 1.5364 1.5686 IR Inten -- 33.7459 1.5861 2.2913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.00 0.00 0.00 -0.01 0.01 0.02 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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 7 1 0.02 -0.01 -0.03 0.00 0.00 0.00 0.01 -0.01 -0.03 8 1 0.02 -0.01 0.02 0.00 0.00 0.00 0.02 0.00 0.00 9 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.00 16 6 0.01 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.03 -0.05 17 8 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.03 -0.01 0.03 18 8 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 6 0.00 -0.05 0.04 0.00 0.00 0.00 -0.07 -0.03 -0.01 20 1 0.24 0.65 0.11 0.02 0.01 0.00 0.27 0.01 -0.01 21 1 0.01 -0.10 -0.16 0.01 0.03 0.00 0.29 0.62 0.02 22 1 -0.05 0.30 -0.61 0.03 0.00 0.00 0.65 -0.03 0.12 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 44 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 45 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 46 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.01 0.01 0.00 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 -0.01 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 -0.02 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 -0.01 0.01 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 -0.02 0.03 0.04 0.00 0.00 0.00 64 8 0.00 0.00 0.00 -0.03 -0.01 -0.03 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 -0.07 0.03 -0.03 0.00 0.00 0.00 67 1 -0.01 0.00 0.00 0.65 0.21 -0.03 -0.03 -0.01 0.00 68 1 -0.01 0.01 0.00 0.38 -0.45 0.25 -0.02 0.02 -0.01 69 1 0.00 0.00 0.00 0.15 -0.18 0.24 0.00 0.01 -0.01 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 167 168 A A A Frequencies -- 1514.6331 1515.3804 1519.7668 Red. masses -- 1.0460 1.0503 1.1238 Frc consts -- 1.4138 1.4210 1.5294 IR Inten -- 10.2248 10.5995 46.8241 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 0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -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 0.01 -0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 40 8 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.03 -0.04 -0.02 0.05 -0.02 -0.02 0.00 0.00 0.00 43 1 0.17 0.41 0.50 0.06 0.48 -0.20 0.00 0.00 0.00 44 1 -0.32 0.19 -0.20 -0.48 0.24 0.43 0.00 0.00 0.00 45 1 0.61 0.03 0.03 -0.34 -0.36 0.08 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 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 0.00 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 0.02 0.01 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 0.01 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 55 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 -0.01 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.04 64 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.04 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.04 67 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.12 0.24 0.49 68 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.48 0.10 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.62 -0.15 0.19 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 -- 1528.1839 1535.5984 1705.1108 Red. masses -- 1.0626 1.0546 7.7868 Frc consts -- 1.4621 1.4652 13.3387 IR Inten -- 9.8812 20.3407 120.8723 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.04 0.24 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.43 0.03 -0.30 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.04 -0.03 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.11 0.30 8 1 0.00 0.00 0.00 -0.01 0.01 -0.02 0.09 0.17 0.46 9 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.13 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.03 16 6 0.00 0.00 0.00 0.00 0.01 0.01 0.04 0.02 -0.06 17 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.04 0.00 19 6 0.00 0.00 0.00 0.03 -0.03 -0.04 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 -0.59 0.31 0.04 0.03 -0.03 0.00 21 1 0.00 0.00 0.00 -0.14 0.08 0.66 0.02 0.04 -0.01 22 1 0.00 0.00 0.00 0.27 0.06 -0.12 0.03 -0.02 0.03 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 0.01 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 -0.01 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 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 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 64 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.04 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.09 -0.20 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.29 0.29 0.40 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.30 0.42 -0.47 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 0.00 172 173 174 A A A Frequencies -- 1777.4275 1780.6856 1787.7190 Red. masses -- 10.6957 12.2601 12.2358 Frc consts -- 19.9087 22.9044 23.0399 IR Inten -- 329.3483 729.0957 89.6037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.02 -0.05 0.05 0.02 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.02 0.00 -0.02 6 1 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 0.01 -0.01 7 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.01 0.01 8 1 0.00 0.00 0.00 -0.02 -0.03 -0.04 0.01 0.02 0.03 9 1 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 11 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.02 0.06 0.00 0.00 -0.02 -0.01 -0.02 -0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 16 6 -0.02 -0.01 0.00 0.53 0.29 -0.04 -0.47 -0.25 0.04 17 8 0.00 0.00 0.00 -0.03 -0.02 0.01 0.03 0.02 -0.02 18 8 0.01 0.01 0.00 -0.33 -0.19 0.02 0.29 0.16 -0.02 19 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.02 0.01 -0.01 20 1 0.00 0.00 0.00 0.05 0.05 0.03 -0.04 -0.04 -0.03 21 1 0.00 0.00 0.00 0.03 0.08 -0.02 -0.02 -0.07 0.02 22 1 0.00 0.00 0.00 0.10 0.03 -0.05 -0.08 -0.03 0.04 23 6 0.04 -0.05 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 24 6 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.01 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 28 1 0.04 -0.19 0.16 -0.01 0.06 -0.04 0.00 0.08 -0.05 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 32 1 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 33 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 34 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 39 6 -0.23 0.58 0.30 0.07 -0.17 -0.09 0.09 -0.22 -0.12 40 8 0.01 -0.04 -0.06 0.00 0.01 0.02 0.00 0.01 0.02 41 8 0.14 -0.36 -0.18 -0.04 0.11 0.05 -0.05 0.14 0.07 42 6 -0.01 0.03 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.01 43 1 0.00 -0.06 0.16 0.00 0.02 -0.05 0.00 0.02 -0.06 44 1 0.06 -0.02 0.16 -0.02 0.01 -0.05 -0.02 0.01 -0.06 45 1 0.10 -0.21 0.08 -0.03 0.06 -0.03 -0.04 0.08 -0.03 46 6 -0.02 0.00 0.00 -0.04 0.01 0.00 -0.04 0.01 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 -0.01 0.00 0.00 50 6 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 51 1 0.00 0.01 0.02 0.01 0.02 0.04 0.01 0.02 0.04 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.01 -0.01 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 54 1 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.03 0.00 55 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 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 0.01 0.00 0.00 0.01 0.00 0.00 0.01 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 63 6 0.29 -0.04 0.11 0.46 -0.06 0.17 0.51 -0.07 0.19 64 8 -0.02 0.00 -0.01 -0.03 0.00 -0.01 -0.03 0.00 -0.01 65 8 -0.18 0.03 -0.07 -0.29 0.04 -0.11 -0.32 0.05 -0.12 66 6 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 67 1 0.05 0.03 0.01 0.07 0.04 0.01 0.07 0.04 0.01 68 1 0.04 0.00 0.05 0.07 0.00 0.07 0.07 0.00 0.07 69 1 0.04 -0.01 -0.01 0.06 -0.02 -0.01 0.06 -0.02 -0.01 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 -- 3009.5256 3042.0896 3046.0071 Red. masses -- 1.0849 1.0852 1.0844 Frc consts -- 5.7893 5.9173 5.9281 IR Inten -- 29.8823 13.3959 18.8491 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 -0.01 -0.01 -0.03 -0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.03 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 0.04 0.09 0.09 0.31 0.66 7 1 0.00 0.00 0.00 -0.03 0.03 -0.03 -0.39 0.42 -0.32 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 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 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.01 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.01 -0.06 -0.06 0.00 0.01 0.01 27 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 29 1 0.15 -0.56 0.80 0.00 0.01 -0.02 0.00 0.00 0.00 30 1 0.00 0.01 0.02 -0.07 0.66 0.70 0.01 -0.09 -0.09 31 1 0.01 0.00 0.01 -0.16 -0.06 -0.16 -0.03 -0.01 -0.03 32 1 0.08 -0.02 -0.09 0.01 0.00 -0.01 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.02 -0.01 0.00 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 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 -0.01 -0.01 0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3046.9192 3047.7926 3053.1878 Red. masses -- 1.0857 1.0816 1.0865 Frc consts -- 5.9385 5.9193 5.9673 IR Inten -- 38.3092 3.0828 24.9599 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 -0.01 -0.02 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.08 0.27 0.59 7 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.45 -0.47 0.36 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 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 -0.03 -0.04 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 -0.06 32 1 0.00 0.00 0.00 0.02 -0.01 -0.02 0.01 0.00 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.01 0.02 -0.01 -0.04 -0.05 0.04 0.00 0.00 0.00 47 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.05 0.05 0.03 -0.02 0.02 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 -0.17 -0.22 0.16 0.50 0.65 -0.47 0.00 0.00 0.00 52 1 0.63 -0.63 -0.29 0.21 -0.21 -0.10 0.00 0.00 0.00 53 1 0.01 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 54 1 -0.01 0.01 -0.01 0.01 -0.02 0.02 0.00 0.00 0.00 55 1 -0.03 0.10 -0.05 -0.02 0.04 -0.02 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 -0.01 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 0.00 181 182 183 A A A Frequencies -- 3058.7391 3071.7163 3080.5494 Red. masses -- 1.0855 1.0871 1.0300 Frc consts -- 5.9839 6.0431 5.7588 IR Inten -- 50.8545 27.6962 20.8498 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 -0.01 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 0.05 0.11 0.00 0.00 0.00 7 1 0.01 -0.01 0.01 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 -0.01 0.00 0.01 9 1 0.00 0.00 0.00 -0.01 -0.04 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 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 -0.45 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.57 -0.32 0.18 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.51 0.27 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.05 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.06 -0.02 -0.06 0.00 0.00 0.00 28 1 -0.01 0.01 0.01 0.03 -0.03 -0.03 0.00 0.00 0.00 29 1 0.02 -0.07 0.10 0.00 0.00 -0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.02 0.16 0.16 0.00 0.00 0.00 31 1 -0.04 -0.01 -0.04 0.66 0.23 0.66 0.00 0.00 0.00 32 1 -0.61 0.22 0.74 -0.03 0.01 0.04 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3090.4997 3092.1199 3100.1868 Red. masses -- 1.0302 1.0283 1.0881 Frc consts -- 5.7972 5.7925 6.1619 IR Inten -- 16.2731 25.0671 31.9857 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.66 -0.09 -0.16 0.01 0.00 0.00 0.00 0.00 0.00 44 1 -0.31 -0.49 -0.08 0.00 -0.01 0.00 0.00 0.00 0.00 45 1 -0.05 0.15 0.40 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 0.03 -0.07 0.04 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.08 0.04 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 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 0.01 0.00 -0.31 0.82 -0.46 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 0.01 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 0.04 0.01 0.01 0.00 0.00 0.00 67 1 0.00 -0.01 0.00 -0.12 0.47 -0.26 0.00 0.00 0.00 68 1 0.01 0.00 -0.01 -0.43 -0.13 0.47 0.00 0.00 0.00 69 1 0.00 0.01 0.00 0.04 -0.40 -0.34 0.00 0.01 0.00 70 19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 187 188 189 A A A Frequencies -- 3113.0483 3117.0205 3148.8762 Red. masses -- 1.0879 1.0857 1.0874 Frc consts -- 6.2119 6.2150 6.3529 IR Inten -- 11.5994 7.3610 5.0110 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 -0.02 -0.08 0.01 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 0.01 0.01 0.04 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 0.26 0.96 -0.06 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.05 -0.05 -0.05 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.02 -0.02 -0.02 -0.56 0.56 0.60 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 0.02 0.02 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.03 0.01 0.03 0.03 0.01 0.03 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 0.01 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 -0.02 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 -0.01 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.04 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.12 0.07 0.98 0.00 0.00 0.03 0.00 0.00 0.00 54 1 -0.03 0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3164.0649 3173.5626 3182.7645 Red. masses -- 1.1076 1.1081 1.1085 Frc consts -- 6.5331 6.5754 6.6162 IR Inten -- 13.1539 11.4562 13.9024 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 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.06 0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.02 0.32 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.60 -0.33 0.19 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.05 -0.53 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.09 -0.04 0.02 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.65 -0.10 -0.17 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.37 0.61 0.11 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 -0.05 -0.12 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.09 67 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.35 -0.17 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.15 -0.55 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.40 -0.32 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 -- 3185.6400 3185.6572 3189.7720 Red. masses -- 1.1017 1.0918 1.1094 Frc consts -- 6.5871 6.5280 6.6503 IR Inten -- 10.2879 6.2570 11.9146 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 -0.01 0.01 0.01 0.01 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 -0.02 -0.08 0.00 0.01 0.05 0.00 0.00 0.00 20 1 0.03 -0.09 0.70 -0.02 0.06 -0.43 0.00 0.00 0.00 21 1 0.06 -0.04 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 22 1 -0.05 0.40 0.21 0.03 -0.25 -0.13 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 0.01 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 50 6 -0.02 0.02 -0.03 -0.03 0.04 -0.05 0.00 0.00 0.00 51 1 -0.01 -0.01 0.01 -0.01 -0.02 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 0.04 0.01 0.00 0.07 0.00 0.00 0.00 54 1 0.24 -0.27 0.38 0.39 -0.43 0.62 0.01 -0.01 0.01 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 -0.01 0.10 0.00 67 1 0.00 0.00 0.00 0.00 0.01 0.00 0.16 -0.62 0.35 68 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.05 69 1 0.00 0.00 0.00 0.00 0.01 0.01 0.05 -0.51 -0.44 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 -- 3211.7409 3224.9361 3500.7786 Red. masses -- 1.1080 1.0918 1.0678 Frc consts -- 6.7341 6.6899 7.7101 IR Inten -- 5.5680 2.0780 553.0457 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 -0.06 0.05 0.04 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 0.02 -0.02 0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.71 -0.53 -0.45 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 0.02 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 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 0.01 -0.02 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 0.00 -0.02 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.93 0.04 0.34 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 -0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.22 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.20 0.31 0.04 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.09 0.32 0.83 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 -0.01 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.06 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 -- 3690.6475 3698.2873 3717.5717 Red. masses -- 1.0669 1.0650 1.0652 Frc consts -- 8.5621 8.5826 8.6739 IR Inten -- 253.2245 49.9246 69.7656 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 -0.05 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.75 0.02 -0.66 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.06 0.01 0.02 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 53 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 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 0.01 0.00 0.02 59 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.02 60 1 0.00 0.00 0.00 0.01 0.01 0.00 0.83 0.48 0.30 61 8 0.00 0.00 0.00 -0.02 0.00 0.06 0.00 0.00 0.00 62 1 0.00 0.00 0.01 0.37 -0.06 -0.92 0.00 0.00 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 0.00 202 203 204 A A A Frequencies -- 3751.4707 3751.6669 3760.0792 Red. masses -- 1.0667 1.0668 1.0667 Frc consts -- 8.8448 8.8464 8.8856 IR Inten -- 40.6281 49.3999 55.1433 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 0.01 0.00 -0.01 -0.05 0.00 0.03 0.00 0.00 0.00 15 1 -0.17 -0.01 0.10 0.85 0.05 -0.48 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 0.01 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 0.01 -0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 38 1 -0.22 0.92 -0.24 -0.04 0.18 -0.05 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.03 0.00 -0.06 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.39 0.01 0.92 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.99951 0.03067 -0.00587 Y -0.00662 0.39184 0.92001 Z -0.03052 0.91952 -0.39186 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00636 0.00272 0.00231 Rotational constants (GHZ): 0.13262 0.05665 0.04822 Zero-point vibrational energy 1436995.2 (Joules/Mol) 343.45010 (Kcal/Mol) Warning -- explicit consideration of 69 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.52 30.90 33.17 45.74 56.30 (Kelvin) 66.22 74.22 79.84 94.22 110.67 125.41 129.51 137.19 139.33 152.56 160.86 165.42 168.91 174.90 180.51 195.54 199.04 203.57 207.16 211.00 225.96 235.69 248.82 262.01 266.52 292.86 306.63 323.24 325.98 341.69 356.64 366.81 377.64 385.54 396.88 424.44 443.48 445.96 452.67 461.13 466.24 482.71 500.97 519.94 528.64 541.56 565.82 603.05 618.38 640.83 650.07 656.46 681.51 691.12 719.80 725.61 732.21 753.53 777.98 795.65 812.51 845.23 881.74 889.72 915.85 924.62 968.74 977.37 1003.54 1057.45 1080.23 1093.25 1099.82 1121.16 1147.13 1155.99 1165.29 1188.66 1200.65 1223.78 1237.92 1248.05 1260.19 1282.95 1319.83 1325.91 1342.00 1372.31 1380.43 1392.89 1454.26 1467.44 1473.73 1497.88 1514.60 1521.07 1532.58 1540.81 1553.13 1558.42 1576.10 1579.92 1584.82 1588.10 1591.90 1599.30 1609.70 1620.79 1625.03 1638.06 1643.82 1697.86 1699.10 1699.67 1709.94 1711.17 1720.44 1726.75 1746.29 1778.48 1780.56 1790.31 1797.68 1805.12 1809.72 1832.45 1852.79 1873.34 1882.93 1909.15 1912.27 1919.78 1929.43 1932.13 1941.04 1941.40 1963.46 1972.27 1976.87 1978.29 2002.70 2009.33 2013.78 2026.76 2029.71 2033.21 2038.57 2041.57 2050.80 2057.66 2064.96 2077.78 2089.03 2096.37 2097.56 2133.89 2151.85 2173.00 2174.17 2176.26 2179.22 2180.29 2186.60 2198.71 2209.38 2453.27 2557.32 2562.01 2572.13 4330.03 4376.88 4382.52 4383.83 4385.09 4392.85 4400.84 4419.51 4432.22 4446.53 4448.87 4460.47 4478.98 4484.69 4530.52 4552.38 4566.04 4579.28 4583.42 4583.44 4589.36 4620.97 4639.96 5036.83 5310.01 5321.00 5348.75 5397.52 5397.81 5409.91 Zero-point correction= 0.547323 (Hartree/Particle) Thermal correction to Energy= 0.588603 Thermal correction to Enthalpy= 0.589548 Thermal correction to Gibbs Free Energy= 0.471556 Sum of electronic and zero-point Energies= -2771.458126 Sum of electronic and thermal Energies= -2771.416845 Sum of electronic and thermal Enthalpies= -2771.415901 Sum of electronic and thermal Free Energies= -2771.533892 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 369.354 151.805 248.334 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.104 Rotational 0.889 2.981 38.026 Vibrational 367.577 145.844 165.204 Vibration 1 0.593 1.986 7.306 Vibration 2 0.593 1.985 6.493 Vibration 3 0.593 1.985 6.352 Vibration 4 0.594 1.983 5.715 Vibration 5 0.594 1.981 5.302 Vibration 6 0.595 1.979 4.981 Vibration 7 0.596 1.977 4.756 Vibration 8 0.596 1.975 4.611 Vibration 9 0.597 1.971 4.285 Vibration 10 0.599 1.965 3.968 Vibration 11 0.601 1.958 3.723 Vibration 12 0.602 1.956 3.660 Vibration 13 0.603 1.953 3.547 Vibration 14 0.603 1.951 3.517 Vibration 15 0.605 1.944 3.340 Vibration 16 0.607 1.940 3.237 Vibration 17 0.608 1.937 3.183 Vibration 18 0.608 1.935 3.143 Vibration 19 0.609 1.931 3.075 Vibration 20 0.610 1.928 3.014 Vibration 21 0.614 1.917 2.861 Vibration 22 0.614 1.915 2.827 Vibration 23 0.615 1.912 2.784 Vibration 24 0.616 1.909 2.750 Vibration 25 0.617 1.906 2.715 Vibration 26 0.621 1.895 2.585 Vibration 27 0.623 1.887 2.505 Vibration 28 0.626 1.876 2.403 Vibration 29 0.630 1.864 2.307 Vibration 30 0.631 1.860 2.275 Vibration 31 0.639 1.835 2.101 Vibration 32 0.644 1.821 2.017 Vibration 33 0.649 1.803 1.921 Vibration 34 0.650 1.801 1.906 Vibration 35 0.656 1.783 1.822 Vibration 36 0.662 1.766 1.746 Vibration 37 0.665 1.754 1.696 Vibration 38 0.670 1.742 1.645 Vibration 39 0.673 1.732 1.609 Vibration 40 0.677 1.718 1.559 Vibration 41 0.689 1.683 1.445 Vibration 42 0.698 1.658 1.372 Vibration 43 0.699 1.655 1.363 Vibration 44 0.702 1.646 1.338 Vibration 45 0.706 1.634 1.308 Vibration 46 0.709 1.627 1.290 Vibration 47 0.717 1.605 1.233 Vibration 48 0.726 1.579 1.174 Vibration 49 0.736 1.552 1.116 Vibration 50 0.740 1.539 1.091 Vibration 51 0.747 1.520 1.054 Vibration 52 0.760 1.485 0.988 Vibration 53 0.782 1.429 0.895 Vibration 54 0.791 1.405 0.859 Vibration 55 0.805 1.371 0.810 Vibration 56 0.810 1.357 0.790 Vibration 57 0.814 1.347 0.777 Vibration 58 0.830 1.308 0.727 Vibration 59 0.837 1.294 0.709 Vibration 60 0.856 1.249 0.657 Vibration 61 0.860 1.240 0.647 Vibration 62 0.864 1.230 0.636 Vibration 63 0.879 1.197 0.601 Vibration 64 0.896 1.160 0.564 Vibration 65 0.908 1.133 0.538 Vibration 66 0.921 1.108 0.514 Vibration 67 0.945 1.059 0.472 Vibration 68 0.972 1.005 0.428 Vibration 69 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.125796-216 -216.900335 -499.431477 Total V=0 0.708003D+35 34.850035 80.245172 Vib (Bot) 0.466911-233 -233.330766 -537.263943 Vib (Bot) 1 0.145280D+02 1.162205 2.676075 Vib (Bot) 2 0.964354D+01 0.984236 2.266288 Vib (Bot) 3 0.898372D+01 0.953456 2.195414 Vib (Bot) 4 0.651259D+01 0.813754 1.873737 Vib (Bot) 5 0.528750D+01 0.723250 1.665345 Vib (Bot) 6 0.449284D+01 0.652521 1.502484 Vib (Bot) 7 0.400693D+01 0.602811 1.388024 Vib (Bot) 8 0.372312D+01 0.570907 1.314562 Vib (Bot) 9 0.315135D+01 0.498497 1.147831 Vib (Bot) 10 0.267870D+01 0.427924 0.985330 Vib (Bot) 11 0.235998D+01 0.372908 0.858653 Vib (Bot) 12 0.228415D+01 0.358725 0.825995 Vib (Bot) 13 0.215428D+01 0.333301 0.767455 Vib (Bot) 14 0.212059D+01 0.326458 0.751696 Vib (Bot) 15 0.193312D+01 0.286258 0.659134 Vib (Bot) 16 0.183122D+01 0.262740 0.604982 Vib (Bot) 17 0.177952D+01 0.250304 0.576346 Vib (Bot) 18 0.174180D+01 0.240999 0.554921 Vib (Bot) 19 0.168053D+01 0.225445 0.519107 Vib (Bot) 20 0.162673D+01 0.211316 0.486573 Vib (Bot) 21 0.149774D+01 0.175436 0.403956 Vib (Bot) 22 0.147050D+01 0.167465 0.385604 Vib (Bot) 23 0.143652D+01 0.157313 0.362226 Vib (Bot) 24 0.141066D+01 0.149424 0.344061 Vib (Bot) 25 0.138397D+01 0.141126 0.324954 Vib (Bot) 26 0.128842D+01 0.110059 0.253420 Vib (Bot) 27 0.123264D+01 0.090837 0.209159 Vib (Bot) 28 0.116417D+01 0.066016 0.152008 Vib (Bot) 29 0.110215D+01 0.042239 0.097259 Vib (Bot) 30 0.108227D+01 0.034337 0.079063 Vib (Bot) 31 0.978271D+00 -0.009541 -0.021968 Vib (Bot) 32 0.930791D+00 -0.031148 -0.071720 Vib (Bot) 33 0.878709D+00 -0.056155 -0.129301 Vib (Bot) 34 0.870618D+00 -0.060172 -0.138552 Vib (Bot) 35 0.826583D+00 -0.082714 -0.190455 Vib (Bot) 36 0.788155D+00 -0.103388 -0.238060 Vib (Bot) 37 0.763733D+00 -0.117058 -0.269537 Vib (Bot) 38 0.739102D+00 -0.131296 -0.302319 Vib (Bot) 39 0.721960D+00 -0.141487 -0.325786 Vib (Bot) 40 0.698510D+00 -0.155827 -0.358806 Vib (Bot) 41 0.646464D+00 -0.189455 -0.436237 Vib (Bot) 42 0.614105D+00 -0.211757 -0.487589 Vib (Bot) 43 0.610081D+00 -0.214613 -0.494164 Vib (Bot) 44 0.599402D+00 -0.222282 -0.511823 Vib (Bot) 45 0.586349D+00 -0.231844 -0.533840 Vib (Bot) 46 0.578680D+00 -0.237562 -0.547006 Vib (Bot) 47 0.555020D+00 -0.255691 -0.588751 Vib (Bot) 48 0.530498D+00 -0.275316 -0.633938 Vib (Bot) 49 0.506733D+00 -0.295221 -0.679771 Vib (Bot) 50 0.496365D+00 -0.304198 -0.700443 Vib (Bot) 51 0.481557D+00 -0.317352 -0.730731 Vib (Bot) 52 0.455449D+00 -0.341560 -0.786471 Vib (Bot) 53 0.419200D+00 -0.377579 -0.869407 Vib (Bot) 54 0.405461D+00 -0.392051 -0.902731 Vib (Bot) 55 0.386455D+00 -0.412901 -0.950740 Vib (Bot) 56 0.378984D+00 -0.421379 -0.970261 Vib (Bot) 57 0.373933D+00 -0.427206 -0.983678 Vib (Bot) 58 0.354995D+00 -0.449778 -1.035652 Vib (Bot) 59 0.348071D+00 -0.458332 -1.055348 Vib (Bot) 60 0.328433D+00 -0.483553 -1.113422 Vib (Bot) 61 0.324633D+00 -0.488607 -1.125060 Vib (Bot) 62 0.320385D+00 -0.494327 -1.138231 Vib (Bot) 63 0.307145D+00 -0.512657 -1.180437 Vib (Bot) 64 0.292806D+00 -0.533420 -1.228246 Vib (Bot) 65 0.282962D+00 -0.548272 -1.262443 Vib (Bot) 66 0.273949D+00 -0.562330 -1.294812 Vib (Bot) 67 0.257446D+00 -0.589314 -1.356947 Vib (Bot) 68 0.240430D+00 -0.619011 -1.425327 Vib (Bot) 69 0.236890D+00 -0.625453 -1.440158 Vib (V=0) 0.262787D+19 18.419604 42.412706 Vib (V=0) 1 0.150366D+02 1.177149 2.710485 Vib (V=0) 2 0.101565D+02 1.006744 2.318113 Vib (V=0) 3 0.949762D+01 0.977615 2.251041 Vib (V=0) 4 0.703176D+01 0.847064 1.950436 Vib (V=0) 5 0.581109D+01 0.764257 1.759767 Vib (V=0) 6 0.502057D+01 0.700753 1.613544 Vib (V=0) 7 0.453800D+01 0.656865 1.512487 Vib (V=0) 8 0.425654D+01 0.629057 1.448457 Vib (V=0) 9 0.369077D+01 0.567117 1.305835 Vib (V=0) 10 0.322496D+01 0.508525 1.170921 Vib (V=0) 11 0.291237D+01 0.464246 1.068966 Vib (V=0) 12 0.283824D+01 0.453049 1.043183 Vib (V=0) 13 0.271154D+01 0.433216 0.997517 Vib (V=0) 14 0.267874D+01 0.427931 0.985347 Vib (V=0) 15 0.249673D+01 0.397372 0.914983 Vib (V=0) 16 0.239825D+01 0.379895 0.874740 Vib (V=0) 17 0.234843D+01 0.370778 0.853748 Vib (V=0) 18 0.231215D+01 0.364015 0.838177 Vib (V=0) 19 0.225333D+01 0.352825 0.812409 Vib (V=0) 20 0.220184D+01 0.342786 0.789293 Vib (V=0) 21 0.207899D+01 0.317853 0.731884 Vib (V=0) 22 0.205318D+01 0.312427 0.719391 Vib (V=0) 23 0.202105D+01 0.305578 0.703618 Vib (V=0) 24 0.199665D+01 0.300303 0.691473 Vib (V=0) 25 0.197152D+01 0.294801 0.678803 Vib (V=0) 26 0.188204D+01 0.274629 0.632357 Vib (V=0) 27 0.183019D+01 0.262496 0.604420 Vib (V=0) 28 0.176700D+01 0.247237 0.569284 Vib (V=0) 29 0.171026D+01 0.233062 0.536644 Vib (V=0) 30 0.169219D+01 0.228449 0.526023 Vib (V=0) 31 0.159864D+01 0.203751 0.469155 Vib (V=0) 32 0.155659D+01 0.192173 0.442494 Vib (V=0) 33 0.151100D+01 0.179266 0.412775 Vib (V=0) 34 0.150398D+01 0.177242 0.408115 Vib (V=0) 35 0.146604D+01 0.166147 0.382567 Vib (V=0) 36 0.143337D+01 0.156360 0.360032 Vib (V=0) 37 0.141285D+01 0.150095 0.345606 Vib (V=0) 38 0.139234D+01 0.143745 0.330986 Vib (V=0) 39 0.137819D+01 0.139311 0.320775 Vib (V=0) 40 0.135902D+01 0.133226 0.306764 Vib (V=0) 41 0.131726D+01 0.119672 0.275555 Vib (V=0) 42 0.129191D+01 0.111233 0.256124 Vib (V=0) 43 0.128880D+01 0.110184 0.253708 Vib (V=0) 44 0.128057D+01 0.107402 0.247302 Vib (V=0) 45 0.127059D+01 0.104005 0.239480 Vib (V=0) 46 0.126477D+01 0.102011 0.234889 Vib (V=0) 47 0.124703D+01 0.095875 0.220761 Vib (V=0) 48 0.122899D+01 0.089549 0.206194 Vib (V=0) 49 0.121188D+01 0.083461 0.192176 Vib (V=0) 50 0.120454D+01 0.080822 0.186099 Vib (V=0) 51 0.119419D+01 0.077073 0.177467 Vib (V=0) 52 0.117634D+01 0.070532 0.162407 Vib (V=0) 53 0.115248D+01 0.061633 0.141915 Vib (V=0) 54 0.114374D+01 0.058326 0.134302 Vib (V=0) 55 0.113194D+01 0.053823 0.123932 Vib (V=0) 56 0.112740D+01 0.052078 0.119913 Vib (V=0) 57 0.112436D+01 0.050906 0.117214 Vib (V=0) 58 0.111321D+01 0.046575 0.107244 Vib (V=0) 59 0.110922D+01 0.045019 0.103661 Vib (V=0) 60 0.109822D+01 0.040690 0.093692 Vib (V=0) 61 0.109614D+01 0.039867 0.091798 Vib (V=0) 62 0.109384D+01 0.038954 0.089695 Vib (V=0) 63 0.108680D+01 0.036151 0.083240 Vib (V=0) 64 0.107943D+01 0.033193 0.076430 Vib (V=0) 65 0.107451D+01 0.031212 0.071869 Vib (V=0) 66 0.107013D+01 0.029437 0.067780 Vib (V=0) 67 0.106239D+01 0.026282 0.060518 Vib (V=0) 68 0.105480D+01 0.023171 0.053354 Vib (V=0) 69 0.105328D+01 0.022543 0.051908 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.590875D+09 8.771496 20.197115 Rotational 0.455969D+08 7.658936 17.635351 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004809 -0.000004256 -0.000006805 2 6 0.000012026 -0.000013476 0.000012770 3 6 -0.000013350 -0.000016604 -0.000002442 4 6 -0.000002056 0.000001745 -0.000002037 5 6 0.000003681 0.000001004 0.000010354 6 1 0.000005371 -0.000002581 0.000001756 7 1 -0.000001067 -0.000006184 0.000002020 8 1 0.000001016 -0.000001746 0.000000681 9 1 -0.000000634 -0.000001594 -0.000000515 10 8 -0.000005964 -0.000002635 0.000005864 11 8 0.000005828 0.000008423 -0.000008978 12 8 0.000021143 -0.000000194 -0.000000333 13 1 -0.000014381 -0.000004056 0.000002025 14 8 0.000003248 -0.000003528 -0.000003695 15 1 0.000000028 -0.000002105 0.000004417 16 6 0.000022367 -0.000001203 0.000011177 17 8 -0.000008512 0.000018396 -0.000006950 18 8 -0.000006723 -0.000004151 -0.000004216 19 6 -0.000008103 -0.000020041 0.000010643 20 1 0.000002704 -0.000006456 0.000001361 21 1 0.000003547 -0.000002625 0.000001115 22 1 0.000000392 -0.000001765 0.000001094 23 6 0.000004101 -0.000005321 0.000007006 24 6 0.000014709 -0.000009822 0.000022200 25 6 0.000000774 -0.000000486 -0.000000726 26 6 -0.000000652 0.000001717 -0.000004419 27 6 -0.000010015 0.000010359 0.000009173 28 1 -0.000001880 -0.000000498 -0.000001514 29 1 0.000000576 0.000001526 0.000000345 30 1 0.000001839 0.000000765 0.000000659 31 1 0.000000107 0.000000110 -0.000003000 32 1 0.000000706 -0.000000581 -0.000000774 33 8 -0.000002926 0.000007022 -0.000019989 34 8 -0.000018026 -0.000002241 -0.000007092 35 8 0.000001235 0.000002232 0.000000554 36 1 0.000000888 0.000001174 -0.000002432 37 8 0.000001169 -0.000003156 -0.000000133 38 1 0.000002708 -0.000001809 0.000001455 39 6 -0.000004835 0.000029619 0.000021962 40 8 -0.000009543 -0.000003625 -0.000008902 41 8 0.000003301 -0.000008042 -0.000014297 42 6 0.000008419 -0.000010474 0.000008132 43 1 -0.000004294 -0.000001652 -0.000000591 44 1 -0.000004214 0.000001089 -0.000000082 45 1 -0.000002515 0.000000907 -0.000000714 46 6 -0.000023916 -0.000002151 -0.000005075 47 6 -0.000033891 -0.000003397 0.000013111 48 6 0.000010054 0.000006147 -0.000005749 49 6 -0.000008145 0.000004196 -0.000003487 50 6 0.000014432 0.000008713 0.000003029 51 1 0.000000124 0.000000940 -0.000001373 52 1 -0.000001068 0.000005056 -0.000001262 53 1 -0.000006692 0.000003180 -0.000001779 54 1 -0.000001691 0.000000702 -0.000000663 55 1 0.000003194 0.000001979 -0.000004337 56 8 0.000024883 -0.000005232 -0.000013728 57 8 0.000010217 0.000013757 -0.000018712 58 1 0.000001544 0.000003117 0.000009538 59 8 0.000002708 -0.000002481 -0.000000387 60 1 -0.000004227 0.000006204 -0.000002071 61 8 0.000017353 -0.000002765 0.000002830 62 1 -0.000006715 0.000002463 -0.000001796 63 6 0.000012588 0.000001806 0.000005940 64 8 -0.000009577 0.000000192 -0.000005486 65 8 -0.000004173 0.000000311 -0.000008272 66 6 0.000016534 0.000005754 0.000005782 67 1 -0.000003738 0.000006003 0.000000623 68 1 -0.000004078 0.000003476 0.000002101 69 1 0.000000103 0.000002377 0.000000453 70 19 -0.000003208 -0.000003529 -0.000005356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033891 RMS 0.000008128 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Leave Link 716 at Thu Oct 23 04:28:12 2014, MaxMem= 1048576000 cpu: 2.4 (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 0.000035068 RMS 0.000005530 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 --- 0.00068 0.00168 0.00188 0.00213 0.00215 Eigenvalues --- 0.00217 0.00273 0.00279 0.00312 0.00318 Eigenvalues --- 0.00372 0.00403 0.00464 0.00524 0.00532 Eigenvalues --- 0.00610 0.00654 0.00784 0.00835 0.00846 Eigenvalues --- 0.01014 0.01216 0.01309 0.01587 0.01767 Eigenvalues --- 0.01894 0.02003 0.02209 0.02309 0.02529 Eigenvalues --- 0.02662 0.02807 0.03169 0.03509 0.03692 Eigenvalues --- 0.03972 0.04070 0.04177 0.04318 0.04433 Eigenvalues --- 0.04603 0.04916 0.05047 0.05103 0.05214 Eigenvalues --- 0.05330 0.05379 0.05481 0.05537 0.05644 Eigenvalues --- 0.05748 0.05892 0.06038 0.06264 0.06413 Eigenvalues --- 0.06534 0.06584 0.06656 0.06717 0.06786 Eigenvalues --- 0.07088 0.07145 0.07195 0.07313 0.07692 Eigenvalues --- 0.07891 0.08089 0.08442 0.08532 0.08575 Eigenvalues --- 0.08618 0.08714 0.08788 0.08871 0.09005 Eigenvalues --- 0.09034 0.09214 0.09638 0.09712 0.10126 Eigenvalues --- 0.11265 0.11357 0.11602 0.12626 0.12885 Eigenvalues --- 0.13019 0.13101 0.13128 0.13174 0.13325 Eigenvalues --- 0.14147 0.14440 0.14798 0.15331 0.15883 Eigenvalues --- 0.16246 0.16770 0.16881 0.16939 0.17563 Eigenvalues --- 0.17653 0.18090 0.18186 0.18405 0.18749 Eigenvalues --- 0.18825 0.18858 0.18908 0.19015 0.19082 Eigenvalues --- 0.19143 0.19502 0.19552 0.19834 0.20103 Eigenvalues --- 0.20351 0.20439 0.20586 0.20908 0.21229 Eigenvalues --- 0.21467 0.21605 0.22608 0.23073 0.23161 Eigenvalues --- 0.23643 0.23812 0.23978 0.24228 0.24477 Eigenvalues --- 0.24891 0.25372 0.25883 0.26565 0.27085 Eigenvalues --- 0.27295 0.27776 0.28930 0.29589 0.30204 Eigenvalues --- 0.30462 0.31203 0.31337 0.31560 0.31743 Eigenvalues --- 0.32306 0.32421 0.32434 0.32525 0.32707 Eigenvalues --- 0.32876 0.33372 0.33760 0.33811 0.33879 Eigenvalues --- 0.33935 0.34193 0.34263 0.34651 0.34782 Eigenvalues --- 0.34793 0.34877 0.34951 0.34996 0.35094 Eigenvalues --- 0.35437 0.35488 0.35867 0.36406 0.36517 Eigenvalues --- 0.36542 0.36658 0.36750 0.36973 0.37203 Eigenvalues --- 0.37652 0.37994 0.38509 0.38647 0.39402 Eigenvalues --- 0.39608 0.40345 0.41269 0.41593 0.43040 Eigenvalues --- 0.44365 0.44780 0.46527 0.48444 0.49515 Eigenvalues --- 0.49583 0.50007 0.50644 0.50647 0.50904 Eigenvalues --- 0.53364 0.56476 0.59063 0.61256 0.83077 Eigenvalues --- 0.84154 0.85386 1.19166 1.37911 Angle between quadratic step and forces= 74.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00066267 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 3.20D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53455 0.00000 0.00000 -0.00001 -0.00001 2.53454 R2 2.57880 0.00000 0.00000 -0.00002 -0.00002 2.57878 R3 2.84730 0.00000 0.00000 0.00000 0.00000 2.84731 R4 2.90003 -0.00001 0.00000 0.00002 0.00002 2.90004 R5 2.06186 0.00000 0.00000 -0.00001 -0.00001 2.06185 R6 2.70773 0.00001 0.00000 -0.00001 -0.00001 2.70772 R7 2.66709 0.00000 0.00000 0.00003 0.00003 2.66713 R8 2.89849 0.00000 0.00000 -0.00002 -0.00002 2.89847 R9 2.07563 0.00000 0.00000 -0.00001 -0.00001 2.07562 R10 2.68346 0.00000 0.00000 0.00005 0.00005 2.68351 R11 2.85280 0.00000 0.00000 0.00001 0.00001 2.85281 R12 2.07513 0.00000 0.00000 -0.00001 -0.00001 2.07513 R13 2.69984 0.00000 0.00000 0.00000 0.00000 2.69984 R14 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R15 2.69507 -0.00001 0.00000 -0.00003 -0.00003 2.69504 R16 1.84027 -0.00001 0.00000 -0.00004 -0.00004 1.84023 R17 1.83313 0.00000 0.00000 0.00000 0.00000 1.83313 R18 2.51685 0.00001 0.00000 0.00002 0.00002 2.51688 R19 2.30260 -0.00001 0.00000 -0.00002 -0.00002 2.30258 R20 2.72465 0.00002 0.00000 0.00009 0.00009 2.72474 R21 2.06067 0.00000 0.00000 0.00001 0.00001 2.06067 R22 2.06558 0.00000 0.00000 -0.00001 -0.00001 2.06556 R23 2.06285 0.00000 0.00000 -0.00001 -0.00001 2.06283 R24 2.91795 0.00000 0.00000 -0.00001 -0.00001 2.91793 R25 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R26 2.69667 0.00000 0.00000 -0.00005 -0.00005 2.69662 R27 2.88392 0.00001 0.00000 0.00002 0.00002 2.88394 R28 2.90179 0.00000 0.00000 0.00001 0.00001 2.90180 R29 2.07254 0.00000 0.00000 -0.00001 -0.00001 2.07253 R30 2.69060 0.00002 0.00000 0.00010 0.00010 2.69069 R31 2.67758 -0.00001 0.00000 -0.00007 -0.00007 2.67751 R32 2.93650 0.00000 0.00000 0.00003 0.00003 2.93653 R33 2.08133 0.00000 0.00000 0.00000 0.00000 2.08132 R34 2.66914 0.00000 0.00000 0.00000 0.00000 2.66914 R35 2.92401 0.00000 0.00000 -0.00003 -0.00003 2.92399 R36 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 R37 2.67591 0.00000 0.00000 0.00000 0.00000 2.67591 R38 2.07236 0.00000 0.00000 0.00001 0.00001 2.07237 R39 2.70032 0.00001 0.00000 0.00005 0.00005 2.70038 R40 1.85952 0.00000 0.00000 -0.00001 -0.00001 1.85951 R41 1.83306 0.00000 0.00000 0.00000 0.00000 1.83307 R42 2.50891 0.00001 0.00000 0.00004 0.00004 2.50895 R43 2.30939 -0.00001 0.00000 -0.00003 -0.00003 2.30936 R44 7.05071 -0.00001 0.00000 -0.00085 -0.00085 7.04986 R45 2.73938 -0.00001 0.00000 -0.00005 -0.00005 2.73933 R46 2.06450 0.00000 0.00000 0.00002 0.00002 2.06451 R47 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R48 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R49 2.90364 0.00000 0.00000 -0.00003 -0.00003 2.90361 R50 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 R51 2.70279 0.00001 0.00000 0.00001 0.00001 2.70280 R52 2.89671 0.00000 0.00000 -0.00001 -0.00001 2.89670 R53 2.92495 0.00000 0.00000 0.00002 0.00002 2.92497 R54 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R55 2.69736 -0.00002 0.00000 -0.00009 -0.00009 2.69727 R56 2.66043 0.00001 0.00000 0.00007 0.00007 2.66050 R57 2.89813 0.00000 0.00000 -0.00001 -0.00001 2.89813 R58 2.07564 0.00000 0.00000 -0.00001 -0.00001 2.07563 R59 2.68119 0.00000 0.00000 -0.00002 -0.00002 2.68117 R60 2.97160 0.00000 0.00000 -0.00007 -0.00007 2.97153 R61 2.06497 0.00000 0.00000 0.00001 0.00001 2.06498 R62 2.70270 0.00000 0.00000 0.00004 0.00004 2.70274 R63 2.05373 0.00000 0.00000 -0.00001 -0.00001 2.05372 R64 1.83260 0.00001 0.00000 0.00002 0.00002 1.83263 R65 1.83861 0.00000 0.00000 0.00000 0.00000 1.83861 R66 1.84056 0.00000 0.00000 0.00001 0.00001 1.84057 R67 2.51277 0.00001 0.00000 -0.00001 -0.00001 2.51276 R68 2.30612 0.00001 0.00000 0.00002 0.00002 2.30614 R69 2.72968 0.00002 0.00000 0.00006 0.00006 2.72974 R70 2.06008 0.00000 0.00000 -0.00001 -0.00001 2.06007 R71 2.06227 0.00000 0.00000 -0.00002 -0.00002 2.06226 R72 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 A1 2.17368 0.00000 0.00000 0.00005 0.00005 2.17373 A2 2.18113 -0.00001 0.00000 -0.00018 -0.00018 2.18094 A3 1.90615 0.00001 0.00000 0.00012 0.00012 1.90627 A4 1.95977 0.00000 0.00000 0.00003 0.00003 1.95980 A5 1.93182 0.00000 0.00000 0.00004 0.00004 1.93186 A6 1.93991 -0.00002 0.00000 -0.00012 -0.00012 1.93978 A7 1.90984 0.00000 0.00000 0.00000 0.00000 1.90985 A8 1.95484 0.00001 0.00000 0.00000 0.00000 1.95484 A9 1.75767 0.00001 0.00000 0.00005 0.00005 1.75772 A10 1.90154 0.00000 0.00000 0.00007 0.00007 1.90161 A11 1.89886 0.00000 0.00000 -0.00002 -0.00002 1.89884 A12 1.93645 -0.00001 0.00000 -0.00010 -0.00010 1.93635 A13 1.89023 0.00000 0.00000 0.00008 0.00008 1.89031 A14 1.88188 0.00001 0.00000 -0.00001 -0.00001 1.88187 A15 1.95370 0.00000 0.00000 -0.00001 -0.00001 1.95369 A16 1.89501 0.00000 0.00000 -0.00005 -0.00005 1.89496 A17 1.88599 0.00000 0.00000 0.00004 0.00004 1.88603 A18 1.83897 0.00000 0.00000 -0.00002 -0.00002 1.83895 A19 1.90847 0.00000 0.00000 0.00002 0.00002 1.90850 A20 1.99022 0.00000 0.00000 0.00002 0.00002 1.99024 A21 1.94090 0.00000 0.00000 -0.00001 -0.00001 1.94089 A22 2.08985 0.00000 0.00000 -0.00002 -0.00002 2.08983 A23 2.09188 0.00000 0.00000 -0.00004 -0.00004 2.09185 A24 2.09333 0.00000 0.00000 0.00005 0.00005 2.09337 A25 2.08484 0.00000 0.00000 -0.00001 -0.00001 2.08483 A26 2.13838 -0.00004 0.00000 -0.00012 -0.00012 2.13825 A27 1.90006 -0.00001 0.00000 0.00003 0.00003 1.90009 A28 1.89557 0.00000 0.00000 -0.00002 -0.00002 1.89555 A29 2.11512 -0.00001 0.00000 -0.00015 -0.00015 2.11497 A30 2.07307 0.00000 0.00000 0.00003 0.00003 2.07310 A31 2.09325 0.00001 0.00000 0.00010 0.00010 2.09335 A32 2.15226 -0.00001 0.00000 -0.00009 -0.00009 2.15217 A33 1.84245 0.00000 0.00000 0.00008 0.00008 1.84253 A34 1.91370 0.00000 0.00000 -0.00013 -0.00013 1.91356 A35 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A36 1.91049 0.00000 0.00000 0.00006 0.00006 1.91055 A37 1.92416 0.00000 0.00000 0.00000 0.00000 1.92417 A38 1.92343 0.00000 0.00000 -0.00001 -0.00001 1.92342 A39 1.91768 0.00000 0.00000 -0.00003 -0.00003 1.91764 A40 1.89484 0.00000 0.00000 0.00000 0.00000 1.89484 A41 1.93243 0.00001 0.00000 0.00003 0.00003 1.93246 A42 1.93823 0.00000 0.00000 0.00002 0.00002 1.93824 A43 1.91743 -0.00001 0.00000 -0.00007 -0.00007 1.91735 A44 1.86262 0.00000 0.00000 0.00006 0.00006 1.86269 A45 1.89650 0.00000 0.00000 0.00001 0.00001 1.89651 A46 1.95767 0.00000 0.00000 -0.00003 -0.00003 1.95765 A47 1.93954 0.00000 0.00000 0.00005 0.00005 1.93959 A48 1.90099 0.00000 0.00000 -0.00001 -0.00001 1.90098 A49 1.84062 0.00000 0.00000 0.00003 0.00003 1.84065 A50 1.92422 0.00000 0.00000 -0.00005 -0.00005 1.92417 A51 1.92663 0.00000 0.00000 0.00002 0.00002 1.92665 A52 1.87195 0.00000 0.00000 -0.00002 -0.00002 1.87193 A53 1.94918 0.00000 0.00000 0.00000 0.00000 1.94918 A54 1.88685 0.00000 0.00000 -0.00001 -0.00001 1.88684 A55 1.87705 0.00000 0.00000 0.00000 0.00000 1.87705 A56 1.95171 0.00000 0.00000 0.00001 0.00001 1.95172 A57 1.94747 0.00000 0.00000 -0.00001 -0.00001 1.94746 A58 1.84703 0.00000 0.00000 -0.00002 -0.00002 1.84702 A59 1.97410 0.00000 0.00000 0.00001 0.00001 1.97411 A60 1.87519 0.00000 0.00000 -0.00002 -0.00002 1.87517 A61 1.86762 0.00000 0.00000 0.00004 0.00004 1.86766 A62 1.95125 0.00000 0.00000 -0.00001 -0.00001 1.95124 A63 1.79931 0.00001 0.00000 0.00004 0.00004 1.79934 A64 1.97560 0.00000 0.00000 0.00004 0.00004 1.97563 A65 1.93896 0.00000 0.00000 0.00002 0.00002 1.93898 A66 1.87358 0.00000 0.00000 -0.00009 -0.00009 1.87349 A67 1.94631 0.00000 0.00000 -0.00001 -0.00001 1.94630 A68 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A69 2.03635 0.00000 0.00000 -0.00003 -0.00003 2.03632 A70 2.12206 -0.00001 0.00000 -0.00002 -0.00002 2.12204 A71 1.89251 0.00000 0.00000 0.00004 0.00004 1.89255 A72 1.89411 0.00000 0.00000 0.00001 0.00001 1.89412 A73 1.93304 -0.00002 0.00000 -0.00011 -0.00011 1.93293 A74 2.17750 0.00002 0.00000 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0.00012 2.74099 Item Value Threshold Converged? 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0321,0.00000353,0.00000536\\\@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 9 hours 53 minutes 36.9 seconds. File lengths (MBytes): RWF= 3498 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 23 04:28:12 2014.