/usr/local/Chem-Apps/rung09_c01 Entering Gaussian System, Link 0=/usr/local/Chem-Apps/Gaussian/g09_c01/g09 Initial command: /usr/local/Chem-Apps/Gaussian/g09_c01/l1.exe /scratch/ab3/LSF_39733/Gau-306148.inp -scrdir=/scratch/ab3/LSF_39733/ Entering Link 1 = /usr/local/Chem-Apps/Gaussian/g09_c01/l1.exe PID= 306155. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 14-Feb-2015 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=41400MB Default route: CacheSize=131072 ---------------------------------------------------------------------- #p opt freq=NoRaman rwb97xd gen scrf=(cpcm,solvent=toluene) geom=(nocr owd) temperature=373.15 ---------------------------------------------------------------------- 1/4=131072,14=-1,18=20,19=15,26=3,38=1,112=373150/1,3; 2/4=131072,9=110,12=1,17=6,18=5,40=1/2; 3/4=131072,5=7,11=2,16=1,25=1,30=1,70=2101,71=1,72=13,74=-58,116=1/1,2,3; 4/4=131072/1; 5/4=131072,5=2,38=5,53=13/2; 6/4=131072,7=2,8=2,9=2,10=2,28=1/1; 7/4=131072/1,2,3,16; 1/4=131072,14=-1,18=20,19=15/3(2); 2/4=131072,9=110,12=1/2; 99/4=131072/99; 2/4=131072,9=110,12=1/2; 3/4=131072,5=7,6=1,11=2,16=1,25=1,30=1,70=2105,71=1,72=13,74=-58,82=7,116=1/1,2,3; 4/4=131072,5=5,16=3/1; 5/4=131072,5=2,38=5,53=13/2; 7/4=131072/1,2,3,16; 1/4=131072,14=-1,18=20,19=15/3(-5); 2/4=131072,9=110,12=1/2; 6/4=131072,7=2,8=2,9=2,10=2,19=2,28=1/1; 99/4=131072,9=1/99; Leave Link 1 at Sat Feb 14 03:28:05 2015, MaxMem= 5426380800 cpu: 1.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l101.exe) ---- MDJ5 ---- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: O -0.2587 -1.34397 -0.11268 O 0.25869 1.34394 -0.11265 C -1.25548 -0.46299 0.43785 C 1.25554 0.46294 0.43778 C -1.02659 0.96114 -0.05819 O -1.90723 1.71368 -0.38048 C 1.02661 -0.96127 -0.058 O 1.90716 -1.71343 -0.38143 C 2.61271 1.00406 0.04661 H 2.72956 2.01875 0.43331 H 3.39452 0.36814 0.46562 H 2.71854 1.01761 -1.04065 C -2.61271 -1.00413 0.0469 H -2.72951 -2.01879 0.43368 H -3.39446 -0.36818 0.46596 H -2.71869 -1.01776 -1.04035 H 1.14781 0.46104 1.53125 H -1.14758 -0.46104 1.53129 NAtoms= 18 NQM= 0 NQMF= 0 NMMI= 18 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= 16 16 12 12 12 16 12 16 12 1 AtmWgt= 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 0 0 0 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 Atom 11 12 13 14 15 16 17 18 IAtWgt= 1 1 12 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 1 1 1 1 1 AtZEff= 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 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Sat Feb 14 03:28:06 2015, MaxMem= 5426380800 cpu: 13.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4397 estimate D2E/DX2 ! ! R2 R(1,7) 1.3422 estimate D2E/DX2 ! ! R3 R(2,4) 1.4397 estimate D2E/DX2 ! ! R4 R(2,5) 1.3422 estimate D2E/DX2 ! ! R5 R(3,5) 1.5253 estimate D2E/DX2 ! ! R6 R(3,13) 1.5125 estimate D2E/DX2 ! ! R7 R(3,18) 1.0988 estimate D2E/DX2 ! ! R8 R(4,7) 1.5253 estimate D2E/DX2 ! ! R9 R(4,9) 1.5125 estimate D2E/DX2 ! ! R10 R(4,17) 1.0988 estimate D2E/DX2 ! ! R11 R(5,6) 1.2024 estimate D2E/DX2 ! ! R12 R(7,8) 1.2024 estimate D2E/DX2 ! ! R13 R(9,10) 1.0921 estimate D2E/DX2 ! ! R14 R(9,11) 1.0914 estimate D2E/DX2 ! ! R15 R(9,12) 1.0925 estimate D2E/DX2 ! ! R16 R(13,14) 1.0921 estimate D2E/DX2 ! ! R17 R(13,15) 1.0914 estimate D2E/DX2 ! ! R18 R(13,16) 1.0925 estimate D2E/DX2 ! ! A1 A(3,1,7) 118.2264 estimate D2E/DX2 ! ! A2 A(4,2,5) 118.2288 estimate D2E/DX2 ! ! A3 A(1,3,5) 110.0642 estimate D2E/DX2 ! ! A4 A(1,3,13) 107.6679 estimate D2E/DX2 ! ! A5 A(1,3,18) 108.2781 estimate D2E/DX2 ! ! A6 A(5,3,13) 112.6212 estimate D2E/DX2 ! ! A7 A(5,3,18) 107.8924 estimate D2E/DX2 ! ! A8 A(13,3,18) 110.2419 estimate D2E/DX2 ! ! A9 A(2,4,7) 110.0704 estimate D2E/DX2 ! ! A10 A(2,4,9) 107.6663 estimate D2E/DX2 ! ! A11 A(2,4,17) 108.279 estimate D2E/DX2 ! ! A12 A(7,4,9) 112.6223 estimate D2E/DX2 ! ! A13 A(7,4,17) 107.8867 estimate D2E/DX2 ! ! A14 A(9,4,17) 110.2411 estimate D2E/DX2 ! ! A15 A(2,5,3) 115.0357 estimate D2E/DX2 ! ! A16 A(2,5,6) 120.7959 estimate D2E/DX2 ! ! A17 A(3,5,6) 124.1679 estimate D2E/DX2 ! ! A18 A(1,7,4) 115.0367 estimate D2E/DX2 ! ! A19 A(1,7,8) 120.7959 estimate D2E/DX2 ! ! A20 A(4,7,8) 124.1673 estimate D2E/DX2 ! ! A21 A(4,9,10) 109.6831 estimate D2E/DX2 ! ! A22 A(4,9,11) 109.5729 estimate D2E/DX2 ! ! A23 A(4,9,12) 110.4105 estimate D2E/DX2 ! ! A24 A(10,9,11) 109.1938 estimate D2E/DX2 ! ! A25 A(10,9,12) 109.2986 estimate D2E/DX2 ! ! A26 A(11,9,12) 108.6577 estimate D2E/DX2 ! ! A27 A(3,13,14) 109.6827 estimate D2E/DX2 ! ! A28 A(3,13,15) 109.5732 estimate D2E/DX2 ! ! A29 A(3,13,16) 110.4103 estimate D2E/DX2 ! ! A30 A(14,13,15) 109.1939 estimate D2E/DX2 ! ! A31 A(14,13,16) 109.2988 estimate D2E/DX2 ! ! A32 A(15,13,16) 108.6577 estimate D2E/DX2 ! ! D1 D(7,1,3,5) 47.5185 estimate D2E/DX2 ! ! D2 D(7,1,3,13) 170.6182 estimate D2E/DX2 ! ! D3 D(7,1,3,18) -70.198 estimate D2E/DX2 ! ! D4 D(3,1,7,4) -7.2679 estimate D2E/DX2 ! ! D5 D(3,1,7,8) 172.5924 estimate D2E/DX2 ! ! D6 D(5,2,4,7) 47.4938 estimate D2E/DX2 ! ! D7 D(5,2,4,9) 170.5976 estimate D2E/DX2 ! ! D8 D(5,2,4,17) -70.2199 estimate D2E/DX2 ! ! D9 D(4,2,5,3) -7.2423 estimate D2E/DX2 ! ! D10 D(4,2,5,6) 172.5299 estimate D2E/DX2 ! ! D11 D(1,3,5,2) -40.2895 estimate D2E/DX2 ! ! D12 D(1,3,5,6) 139.947 estimate D2E/DX2 ! ! D13 D(13,3,5,2) -160.4373 estimate D2E/DX2 ! ! D14 D(13,3,5,6) 19.7992 estimate D2E/DX2 ! ! D15 D(18,3,5,2) 77.6656 estimate D2E/DX2 ! ! D16 D(18,3,5,6) -102.0979 estimate D2E/DX2 ! ! D17 D(1,3,13,14) 59.0607 estimate D2E/DX2 ! ! D18 D(1,3,13,15) 178.9132 estimate D2E/DX2 ! ! D19 D(1,3,13,16) -61.4446 estimate D2E/DX2 ! ! D20 D(5,3,13,14) -179.4195 estimate D2E/DX2 ! ! D21 D(5,3,13,15) -59.567 estimate D2E/DX2 ! ! D22 D(5,3,13,16) 60.0751 estimate D2E/DX2 ! ! D23 D(18,3,13,14) -58.862 estimate D2E/DX2 ! ! D24 D(18,3,13,15) 60.9905 estimate D2E/DX2 ! ! D25 D(18,3,13,16) -179.3674 estimate D2E/DX2 ! ! D26 D(2,4,7,1) -40.2658 estimate D2E/DX2 ! ! D27 D(2,4,7,8) 139.8792 estimate D2E/DX2 ! ! D28 D(9,4,7,1) -160.4165 estimate D2E/DX2 ! ! D29 D(9,4,7,8) 19.7285 estimate D2E/DX2 ! ! D30 D(17,4,7,1) 77.6905 estimate D2E/DX2 ! ! D31 D(17,4,7,8) -102.1645 estimate D2E/DX2 ! ! D32 D(2,4,9,10) 59.0586 estimate D2E/DX2 ! ! D33 D(2,4,9,11) 178.9109 estimate D2E/DX2 ! ! D34 D(2,4,9,12) -61.447 estimate D2E/DX2 ! ! D35 D(7,4,9,10) -179.4144 estimate D2E/DX2 ! ! D36 D(7,4,9,11) -59.562 estimate D2E/DX2 ! ! D37 D(7,4,9,12) 60.08 estimate D2E/DX2 ! ! D38 D(17,4,9,10) -58.8639 estimate D2E/DX2 ! ! D39 D(17,4,9,11) 60.9885 estimate D2E/DX2 ! ! D40 D(17,4,9,12) -179.3694 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 14 03:28:06 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.258697 -1.343971 -0.112677 2 8 0 0.258691 1.343940 -0.112645 3 6 0 -1.255481 -0.462993 0.437847 4 6 0 1.255536 0.462943 0.437784 5 6 0 -1.026589 0.961140 -0.058185 6 8 0 -1.907228 1.713682 -0.380481 7 6 0 1.026606 -0.961274 -0.057999 8 8 0 1.907157 -1.713433 -0.381426 9 6 0 2.612711 1.004064 0.046611 10 1 0 2.729561 2.018752 0.433309 11 1 0 3.394516 0.368138 0.465620 12 1 0 2.718542 1.017614 -1.040650 13 6 0 -2.612712 -1.004133 0.046896 14 1 0 -2.729510 -2.018794 0.433683 15 1 0 -3.394461 -0.368176 0.465963 16 1 0 -2.718685 -1.017759 -1.040351 17 1 0 1.147806 0.461040 1.531246 18 1 0 -1.147575 -0.461040 1.531294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.737253 0.000000 3 C 1.439714 2.420902 0.000000 4 C 2.420919 1.439732 2.676297 0.000000 5 C 2.430260 1.342180 1.525318 2.387945 0.000000 6 O 3.484052 2.213515 2.415026 3.498140 1.202381 7 C 1.342181 2.430369 2.387900 1.525321 2.812701 8 O 2.213516 3.483850 3.498155 2.415021 3.983050 9 C 3.712630 2.383755 4.155506 1.512532 3.641062 10 H 4.531632 2.618900 4.694639 2.143201 3.933036 11 H 4.075747 3.334663 4.723772 2.141261 4.491346 12 H 3.911799 2.649254 4.491215 2.152629 3.872265 13 C 2.383766 3.712661 1.512531 4.155532 2.527672 14 H 2.618933 4.531644 2.143198 4.694638 3.467258 15 H 3.334669 4.075739 2.141265 4.723772 2.765616 16 H 2.649252 3.911909 2.152626 4.491302 2.782783 17 H 2.817587 2.066982 2.797346 1.098758 2.739413 18 H 2.066957 2.817458 1.098760 2.797222 2.136276 6 7 8 9 10 6 O 0.000000 7 C 3.983311 0.000000 8 O 5.127831 1.202380 0.000000 9 C 4.595195 2.527692 2.840037 0.000000 10 H 4.717535 3.467275 3.907601 1.092145 0.000000 11 H 5.534877 2.765594 2.694933 1.091416 1.779813 12 H 4.724202 2.782849 2.924302 1.092484 1.781840 13 C 2.840225 3.641082 4.595191 5.598027 6.150368 14 H 3.907734 3.933002 4.717661 6.150351 6.789936 15 H 2.694896 4.491340 5.534884 6.176165 6.572833 16 H 2.924835 3.872391 4.724041 5.804570 6.409014 17 H 3.815370 2.136204 2.993871 2.155218 2.476667 18 H 2.993555 2.739188 3.815544 4.300066 4.731503 11 12 13 14 15 11 H 0.000000 12 H 1.774150 0.000000 13 C 6.176184 5.804523 0.000000 14 H 6.572835 6.408955 1.092146 0.000000 15 H 6.828790 6.446635 1.091416 1.779815 0.000000 16 H 6.446696 5.805702 1.092484 1.781843 1.774151 17 H 2.488352 3.064577 4.300177 4.731575 4.738630 18 H 4.738543 4.873210 2.155229 2.476664 2.488383 16 17 18 16 H 0.000000 17 H 4.873367 0.000000 18 H 3.064585 2.473662 0.000000 Stoichiometry C6H8O4 Framework group C1[X(C6H8O4)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.258697 -1.343971 -0.112677 2 8 0 0.258691 1.343940 -0.112645 3 6 0 -1.255481 -0.462993 0.437847 4 6 0 1.255536 0.462943 0.437784 5 6 0 -1.026589 0.961140 -0.058185 6 8 0 -1.907228 1.713682 -0.380481 7 6 0 1.026606 -0.961274 -0.057999 8 8 0 1.907157 -1.713433 -0.381426 9 6 0 2.612711 1.004064 0.046611 10 1 0 2.729561 2.018752 0.433309 11 1 0 3.394516 0.368138 0.465620 12 1 0 2.718542 1.017614 -1.040650 13 6 0 -2.612712 -1.004133 0.046896 14 1 0 -2.729510 -2.018794 0.433683 15 1 0 -3.394461 -0.368176 0.465963 16 1 0 -2.718685 -1.017759 -1.040351 17 1 0 1.147806 0.461040 1.531246 18 1 0 -1.147575 -0.461040 1.531294 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2012616 1.2009844 0.8211119 Leave Link 202 at Sat Feb 14 03:28:07 2015, MaxMem= 5426380800 cpu: 0.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 2 6 8 6-311+G(d) **** Centers: 3 4 5 7 9 13 10 11 12 14 15 16 17 18 6-31G(d) **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 188 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 188 basis functions, 344 primitive gaussians, 198 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 564.2408890708 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F R6Disp: Dispersion energy = -0.0095683493 Hartrees. Nuclear repulsion after empirical dispersion term = 564.2313207216 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.750 1.100 -0.258697 -1.343971 -0.112677 2 O 2 1.750 1.100 0.258691 1.343940 -0.112645 3 C 3 1.926 1.100 -1.255481 -0.462993 0.437847 4 C 4 1.926 1.100 1.255536 0.462943 0.437784 5 C 5 1.926 1.100 -1.026589 0.961140 -0.058185 6 O 6 1.750 1.100 -1.907228 1.713682 -0.380481 7 C 7 1.926 1.100 1.026606 -0.961274 -0.057999 8 O 8 1.750 1.100 1.907157 -1.713433 -0.381426 9 C 9 1.926 1.100 2.612711 1.004064 0.046611 10 H 10 1.443 1.100 2.729561 2.018752 0.433309 11 H 11 1.443 1.100 3.394516 0.368138 0.465620 12 H 12 1.443 1.100 2.718542 1.017614 -1.040650 13 C 13 1.926 1.100 -2.612712 -1.004133 0.046896 14 H 14 1.443 1.100 -2.729510 -2.018794 0.433683 15 H 15 1.443 1.100 -3.394461 -0.368176 0.465963 16 H 16 1.443 1.100 -2.718685 -1.017759 -1.040351 17 H 17 1.443 1.100 1.147806 0.461040 1.531246 18 H 18 1.443 1.100 -1.147575 -0.461040 1.531294 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 18 GePol: Total number of spheres = 18 GePol: Number of exposed spheres = 18 (100.00%) GePol: Number of points = 1512 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.80D-09 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 107 GePol: Fraction of low-weight points (<1% of avg) = 7.08% GePol: Cavity surface area = 196.403 Ang**2 GePol: Cavity volume = 193.903 Ang**3 Leave Link 301 at Sat Feb 14 03:28:07 2015, MaxMem= 5426380800 cpu: 1.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 1142 NPtTot= 145220 NUsed= 153461 NTot= 153493 NSgBfM= 198 198 198 198 198 NAtAll= 18 18. Leave Link 302 at Sat Feb 14 03:28:08 2015, MaxMem= 5426380800 cpu: 3.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 14 03:28:08 2015, MaxMem= 5426380800 cpu: 1.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l401.exe) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -513.114944574731 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat Feb 14 03:28:09 2015, MaxMem= 5426380800 cpu: 6.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 153286 words used for storage of precomputed grid. IEnd= 292896 IEndB= 292896 NGot= 5426380800 MDV= 5426143947 LenX= 5426143947 LenY= 5426104302 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -534.098771678224 DIIS: error= 1.14D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.098771678224 IErMin= 1 ErrMin= 1.14D-01 ErrMax= 1.14D-01 EMaxC= 1.00D-01 BMatC= 8.11D-01 BMatP= 8.11D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.434 Goal= None Shift= 0.000 GapD= 0.434 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.87D-03 MaxDP=1.13D-01 OVMax= 1.42D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.37D-03 CP: 9.95D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.194042664738 Delta-E= -0.095270986513 Rises=F Damp=T DIIS: error= 5.26D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.194042664738 IErMin= 2 ErrMin= 5.26D-02 ErrMax= 5.26D-02 EMaxC= 1.00D-01 BMatC= 1.40D-01 BMatP= 8.11D-01 IDIUse=3 WtCom= 4.74D-01 WtEn= 5.26D-01 Coeff-Com: -0.348D+00 0.135D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.165D+00 0.116D+01 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=1.15D-03 MaxDP=4.13D-02 DE=-9.53D-02 OVMax= 1.05D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 8.12D-04 CP: 9.93D-01 1.05D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.274321275319 Delta-E= -0.080278610581 Rises=F Damp=F DIIS: error= 1.55D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.274321275319 IErMin= 3 ErrMin= 1.55D-02 ErrMax= 1.55D-02 EMaxC= 1.00D-01 BMatC= 3.91D-02 BMatP= 1.40D-01 IDIUse=3 WtCom= 8.45D-01 WtEn= 1.55D-01 Coeff-Com: -0.226D+00 0.568D+00 0.658D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.191D+00 0.480D+00 0.711D+00 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=8.39D-04 MaxDP=2.03D-02 DE=-8.03D-02 OVMax= 5.25D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.50D-04 CP: 9.93D-01 1.27D+00 5.49D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.294796725826 Delta-E= -0.020475450507 Rises=F Damp=F DIIS: error= 6.78D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.294796725826 IErMin= 4 ErrMin= 6.78D-03 ErrMax= 6.78D-03 EMaxC= 1.00D-01 BMatC= 8.50D-03 BMatP= 3.91D-02 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.78D-02 Coeff-Com: -0.752D-01 0.163D+00 0.385D+00 0.527D+00 Coeff-En: 0.000D+00 0.000D+00 0.173D+00 0.827D+00 Coeff: -0.701D-01 0.152D+00 0.371D+00 0.548D+00 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=3.17D-04 MaxDP=1.00D-02 DE=-2.05D-02 OVMax= 1.61D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 8.42D-05 CP: 9.92D-01 1.25D+00 7.51D-01 6.51D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300213180073 Delta-E= -0.005416454247 Rises=F Damp=F DIIS: error= 8.70D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -534.300213180073 IErMin= 5 ErrMin= 8.70D-04 ErrMax= 8.70D-04 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 8.50D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.70D-03 Coeff-Com: -0.253D-01 0.533D-01 0.162D+00 0.281D+00 0.529D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.251D-01 0.529D-01 0.161D+00 0.278D+00 0.533D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=5.85D-05 MaxDP=1.45D-03 DE=-5.42D-03 OVMax= 2.48D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.86D-05 CP: 9.92D-01 1.26D+00 7.48D-01 6.83D-01 7.13D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300357579148 Delta-E= -0.000144399075 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -534.300357579148 IErMin= 6 ErrMin= 1.74D-04 ErrMax= 1.74D-04 EMaxC= 1.00D-01 BMatC= 6.99D-06 BMatP= 2.04D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: 0.819D-02-0.182D-01-0.251D-01-0.243D-01 0.104D+00 0.955D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.818D-02-0.182D-01-0.250D-01-0.243D-01 0.104D+00 0.955D+00 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=2.52D-05 MaxDP=3.69D-04 DE=-1.44D-04 OVMax= 1.05D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.97D-06 CP: 9.92D-01 1.26D+00 7.59D-01 7.07D-01 8.20D-01 CP: 1.15D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300368479016 Delta-E= -0.000010899868 Rises=F Damp=F DIIS: error= 5.04D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -534.300368479016 IErMin= 7 ErrMin= 5.04D-05 ErrMax= 5.04D-05 EMaxC= 1.00D-01 BMatC= 7.60D-07 BMatP= 6.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-02-0.912D-02-0.185D-01-0.292D-01-0.388D-02 0.264D+00 Coeff-Com: 0.793D+00 Coeff: 0.427D-02-0.912D-02-0.185D-01-0.292D-01-0.388D-02 0.264D+00 Coeff: 0.793D+00 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=7.26D-06 MaxDP=1.46D-04 DE=-1.09D-05 OVMax= 3.17D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.63D-06 CP: 9.92D-01 1.26D+00 7.61D-01 7.08D-01 8.52D-01 CP: 1.25D+00 1.06D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300369593497 Delta-E= -0.000001114481 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -534.300369593497 IErMin= 8 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 6.73D-08 BMatP= 7.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-03 0.935D-03 0.815D-03-0.148D-02-0.707D-02-0.783D-01 Coeff-Com: 0.876D-01 0.998D+00 Coeff: -0.410D-03 0.935D-03 0.815D-03-0.148D-02-0.707D-02-0.783D-01 Coeff: 0.876D-01 0.998D+00 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=3.90D-05 DE=-1.11D-06 OVMax= 1.72D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.83D-07 CP: 9.92D-01 1.26D+00 7.62D-01 7.08D-01 8.61D-01 CP: 1.28D+00 1.22D+00 1.20D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300369725548 Delta-E= -0.000000132051 Rises=F Damp=F DIIS: error= 3.81D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -534.300369725548 IErMin= 9 ErrMin= 3.81D-06 ErrMax= 3.81D-06 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 6.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-03 0.487D-03 0.107D-02 0.146D-02 0.528D-03-0.176D-01 Coeff-Com: -0.533D-01 0.181D-01 0.105D+01 Coeff: -0.227D-03 0.487D-03 0.107D-02 0.146D-02 0.528D-03-0.176D-01 Coeff: -0.533D-01 0.181D-01 0.105D+01 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=8.62D-07 MaxDP=1.30D-05 DE=-1.32D-07 OVMax= 5.02D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.06D-07 CP: 9.92D-01 1.26D+00 7.62D-01 7.08D-01 8.64D-01 CP: 1.28D+00 1.25D+00 1.34D+00 1.22D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300369733999 Delta-E= -0.000000008451 Rises=F Damp=F DIIS: error= 9.42D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -534.300369733999 IErMin=10 ErrMin= 9.42D-07 ErrMax= 9.42D-07 EMaxC= 1.00D-01 BMatC= 3.34D-10 BMatP= 3.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-04 0.202D-04 0.169D-03 0.412D-03 0.805D-03 0.221D-02 Coeff-Com: -0.195D-01-0.693D-01 0.252D+00 0.833D+00 Coeff: -0.114D-04 0.202D-04 0.169D-03 0.412D-03 0.805D-03 0.221D-02 Coeff: -0.195D-01-0.693D-01 0.252D+00 0.833D+00 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=2.83D-06 DE=-8.45D-09 OVMax= 1.09D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.23D-08 CP: 9.92D-01 1.26D+00 7.62D-01 7.08D-01 8.64D-01 CP: 1.28D+00 1.26D+00 1.36D+00 1.31D+00 1.05D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300369734520 Delta-E= -0.000000000521 Rises=F Damp=F DIIS: error= 3.42D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -534.300369734520 IErMin=11 ErrMin= 3.42D-07 ErrMax= 3.42D-07 EMaxC= 1.00D-01 BMatC= 3.73D-11 BMatP= 3.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-04-0.448D-04-0.588D-04-0.274D-04 0.272D-03 0.233D-02 Coeff-Com: -0.122D-02-0.234D-01-0.177D-01 0.242D+00 0.798D+00 Coeff: 0.204D-04-0.448D-04-0.588D-04-0.274D-04 0.272D-03 0.233D-02 Coeff: -0.122D-02-0.234D-01-0.177D-01 0.242D+00 0.798D+00 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=5.48D-08 MaxDP=9.51D-07 DE=-5.21D-10 OVMax= 3.45D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.85D-08 CP: 9.92D-01 1.26D+00 7.62D-01 7.08D-01 8.64D-01 CP: 1.28D+00 1.26D+00 1.36D+00 1.34D+00 1.14D+00 CP: 9.83D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300369734567 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 9.63D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -534.300369734567 IErMin=12 ErrMin= 9.63D-08 ErrMax= 9.63D-08 EMaxC= 1.00D-01 BMatC= 2.09D-12 BMatP= 3.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-05-0.507D-05-0.194D-04-0.363D-04 0.151D-05 0.971D-05 Coeff-Com: 0.144D-02 0.336D-02-0.225D-01-0.486D-01 0.759D-01 0.990D+00 Coeff: 0.252D-05-0.507D-05-0.194D-04-0.363D-04 0.151D-05 0.971D-05 Coeff: 0.144D-02 0.336D-02-0.225D-01-0.486D-01 0.759D-01 0.990D+00 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=2.32D-07 DE=-4.66D-11 OVMax= 1.38D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.82D-09 CP: 9.92D-01 1.26D+00 7.62D-01 7.08D-01 8.64D-01 CP: 1.28D+00 1.26D+00 1.36D+00 1.34D+00 1.17D+00 CP: 1.10D+00 1.18D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300369734578 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 3.98D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -534.300369734578 IErMin=13 ErrMin= 3.98D-08 ErrMax= 3.98D-08 EMaxC= 1.00D-01 BMatC= 1.28D-13 BMatP= 2.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-05 0.255D-05 0.302D-05 0.614D-06-0.156D-04-0.144D-03 Coeff-Com: 0.116D-03 0.163D-02 0.149D-03-0.160D-01-0.468D-01 0.139D-01 Coeff-Com: 0.105D+01 Coeff: -0.116D-05 0.255D-05 0.302D-05 0.614D-06-0.156D-04-0.144D-03 Coeff: 0.116D-03 0.163D-02 0.149D-03-0.160D-01-0.468D-01 0.139D-01 Coeff: 0.105D+01 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=5.49D-09 MaxDP=8.73D-08 DE=-1.16D-11 OVMax= 5.11D-07 Error on total polarization charges = 0.00473 SCF Done: E(RwB97XD) = -534.300369735 A.U. after 13 cycles Convg = 0.5491D-08 -V/T = 2.0043 KE= 5.320187118072D+02 PE=-2.379393380807D+03 EE= 7.488429785433D+02 Leave Link 502 at Sat Feb 14 03:28:28 2015, MaxMem= 5426380800 cpu: 215.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.32530 -19.32530 -19.26165 -19.26165 -10.45750 Alpha occ. eigenvalues -- -10.45749 -10.39892 -10.39888 -10.30377 -10.30376 Alpha occ. eigenvalues -- -1.26156 -1.22962 -1.15947 -1.15928 -0.92446 Alpha occ. eigenvalues -- -0.90578 -0.78990 -0.78546 -0.74541 -0.68896 Alpha occ. eigenvalues -- -0.66169 -0.63633 -0.59400 -0.56717 -0.55373 Alpha occ. eigenvalues -- -0.54586 -0.52604 -0.52503 -0.50977 -0.49760 Alpha occ. eigenvalues -- -0.49138 -0.48020 -0.47179 -0.45575 -0.42895 Alpha occ. eigenvalues -- -0.42339 -0.38224 -0.37829 Alpha virt. eigenvalues -- 0.04325 0.04686 0.13181 0.15457 0.16110 Alpha virt. eigenvalues -- 0.17264 0.18072 0.19958 0.20680 0.20923 Alpha virt. eigenvalues -- 0.21483 0.21810 0.22430 0.23521 0.24669 Alpha virt. eigenvalues -- 0.26077 0.27274 0.27444 0.27554 0.28455 Alpha virt. eigenvalues -- 0.28588 0.29878 0.30284 0.31198 0.32282 Alpha virt. eigenvalues -- 0.34343 0.36639 0.37645 0.38262 0.38271 Alpha virt. eigenvalues -- 0.43729 0.45171 0.46424 0.48072 0.51928 Alpha virt. eigenvalues -- 0.56555 0.59428 0.65854 0.68121 0.70882 Alpha virt. eigenvalues -- 0.72711 0.72927 0.76601 0.78868 0.80504 Alpha virt. eigenvalues -- 0.81783 0.83153 0.83707 0.87101 0.87971 Alpha virt. eigenvalues -- 0.89031 0.92997 0.94162 0.94790 0.98366 Alpha virt. eigenvalues -- 0.99016 1.00336 1.00509 1.03477 1.04552 Alpha virt. eigenvalues -- 1.06623 1.08041 1.08170 1.09500 1.11956 Alpha virt. eigenvalues -- 1.13219 1.13787 1.15096 1.15886 1.16716 Alpha virt. eigenvalues -- 1.19091 1.21502 1.22483 1.24571 1.29777 Alpha virt. eigenvalues -- 1.33831 1.39015 1.51421 1.54204 1.55326 Alpha virt. eigenvalues -- 1.57124 1.60576 1.62960 1.66876 1.70173 Alpha virt. eigenvalues -- 1.71314 1.79401 1.82104 1.88726 1.91524 Alpha virt. eigenvalues -- 1.92213 1.94907 1.98291 1.98871 2.02808 Alpha virt. eigenvalues -- 2.04516 2.06507 2.07853 2.12170 2.16684 Alpha virt. eigenvalues -- 2.22261 2.24872 2.26549 2.27847 2.30472 Alpha virt. eigenvalues -- 2.32697 2.39168 2.40258 2.45364 2.46064 Alpha virt. eigenvalues -- 2.58996 2.60363 2.68672 2.74747 2.89610 Alpha virt. eigenvalues -- 2.90353 2.94433 2.94716 3.02221 3.03716 Alpha virt. eigenvalues -- 3.12688 3.16877 3.22080 3.23299 3.35876 Alpha virt. eigenvalues -- 3.39647 3.40170 3.45384 3.59917 3.63593 Alpha virt. eigenvalues -- 3.78019 3.82649 3.89299 3.91190 5.02876 Alpha virt. eigenvalues -- 5.06900 5.08853 5.10392 5.16030 5.16963 Alpha virt. eigenvalues -- 5.20940 5.26773 5.51483 5.52303 5.57484 Alpha virt. eigenvalues -- 5.58459 49.95233 49.97103 50.06355 50.08114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.329118 0.008089 0.137042 -0.126065 -0.034524 0.001373 2 O 0.008089 8.329035 -0.126047 0.137133 0.188983 -0.104439 3 C 0.137042 -0.126047 5.180197 0.003470 0.320080 -0.081645 4 C -0.126065 0.137133 0.003470 5.180104 -0.019993 0.003216 5 C -0.034524 0.188983 0.320080 -0.019993 4.714577 0.441832 6 O 0.001373 -0.104439 -0.081645 0.003216 0.441832 8.161303 7 C 0.188961 -0.034527 -0.019999 0.320068 -0.009942 0.000830 8 O -0.104443 0.001368 0.003220 -0.081629 0.000832 0.000275 9 C 0.003658 -0.051780 -0.000009 0.370169 0.003573 -0.000142 10 H -0.000068 -0.000957 -0.000025 -0.027049 0.000008 0.000025 11 H -0.000326 0.004389 0.000025 -0.022897 -0.000081 0.000012 12 H 0.000664 0.002607 -0.000003 -0.029925 -0.000316 -0.000084 13 C -0.051775 0.003663 0.370153 -0.000010 -0.034806 0.002531 14 H -0.000955 -0.000068 -0.027049 -0.000025 0.004276 0.000268 15 H 0.004389 -0.000327 -0.022895 0.000025 -0.004214 0.002197 16 H 0.002604 0.000665 -0.029928 -0.000003 -0.006217 0.001852 17 H 0.007686 -0.031574 0.000610 0.376639 -0.006724 0.000024 18 H -0.031572 0.007677 0.376670 0.000619 -0.042023 0.001673 7 8 9 10 11 12 1 O 0.188961 -0.104443 0.003658 -0.000068 -0.000326 0.000664 2 O -0.034527 0.001368 -0.051780 -0.000957 0.004389 0.002607 3 C -0.019999 0.003220 -0.000009 -0.000025 0.000025 -0.000003 4 C 0.320068 -0.081629 0.370169 -0.027049 -0.022897 -0.029925 5 C -0.009942 0.000832 0.003573 0.000008 -0.000081 -0.000316 6 O 0.000830 0.000275 -0.000142 0.000025 0.000012 -0.000084 7 C 4.714535 0.441916 -0.034804 0.004276 -0.004211 -0.006219 8 O 0.441916 8.161230 0.002528 0.000269 0.002192 0.001857 9 C -0.034804 0.002528 5.131533 0.375271 0.371317 0.382484 10 H 0.004276 0.000269 0.375271 0.487674 -0.022382 -0.023275 11 H -0.004211 0.002192 0.371317 -0.022382 0.475424 -0.021773 12 H -0.006219 0.001857 0.382484 -0.023275 -0.021773 0.475592 13 C 0.003576 -0.000141 0.000006 0.000000 0.000000 0.000001 14 H 0.000008 0.000025 0.000000 0.000000 0.000000 0.000000 15 H -0.000081 0.000012 0.000000 0.000000 0.000000 0.000000 16 H -0.000316 -0.000084 0.000001 0.000000 0.000000 0.000000 17 H -0.042026 0.001683 -0.033378 -0.003428 -0.001513 0.003408 18 H -0.006734 0.000022 -0.000008 0.000000 0.000001 0.000002 13 14 15 16 17 18 1 O -0.051775 -0.000955 0.004389 0.002604 0.007686 -0.031572 2 O 0.003663 -0.000068 -0.000327 0.000665 -0.031574 0.007677 3 C 0.370153 -0.027049 -0.022895 -0.029928 0.000610 0.376670 4 C -0.000010 -0.000025 0.000025 -0.000003 0.376639 0.000619 5 C -0.034806 0.004276 -0.004214 -0.006217 -0.006724 -0.042023 6 O 0.002531 0.000268 0.002197 0.001852 0.000024 0.001673 7 C 0.003576 0.000008 -0.000081 -0.000316 -0.042026 -0.006734 8 O -0.000141 0.000025 0.000012 -0.000084 0.001683 0.000022 9 C 0.000006 0.000000 0.000000 0.000001 -0.033378 -0.000008 10 H 0.000000 0.000000 0.000000 0.000000 -0.003428 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.001513 0.000001 12 H 0.000001 0.000000 0.000000 0.000000 0.003408 0.000002 13 C 5.131540 0.375271 0.371317 0.382489 -0.000008 -0.033366 14 H 0.375271 0.487667 -0.022379 -0.023273 0.000000 -0.003427 15 H 0.371317 -0.022379 0.475401 -0.021774 0.000001 -0.001514 16 H 0.382489 -0.023273 -0.021774 0.475608 0.000002 0.003408 17 H -0.000008 0.000000 0.000001 0.000002 0.486847 0.001643 18 H -0.033366 -0.003427 -0.001514 0.003408 0.001643 0.486794 Mulliken atomic charges: 1 1 O -0.333857 2 O -0.333891 3 C -0.083867 4 C -0.083847 5 C 0.484680 6 O -0.431101 7 C 0.484689 8 O -0.431132 9 C -0.520420 10 H 0.209661 11 H 0.219825 12 H 0.214981 13 C -0.520440 14 H 0.209663 15 H 0.219843 16 H 0.214969 17 H 0.240109 18 H 0.240136 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.333857 2 O -0.333891 3 C 0.156269 4 C 0.156262 5 C 0.484680 6 O -0.431101 7 C 0.484689 8 O -0.431132 9 C 0.124046 13 C 0.124034 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1397.9266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0009 Z= 3.5696 Tot= 3.5696 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.1902 YY= -71.3623 ZZ= -54.1134 XY= 13.7213 XZ= 0.0038 YZ= -0.0048 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0318 YY= -10.1404 ZZ= 7.1085 XY= 13.7213 XZ= 0.0038 YZ= -0.0048 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0012 YYY= -0.0053 ZZZ= 1.2636 XYY= 0.0047 XXY= -0.0037 XXZ= 9.2040 XZZ= -0.0039 YZZ= 0.0027 YYZ= 8.5633 XYZ= -4.7884 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1089.6751 YYYY= -598.6052 ZZZZ= -95.8402 XXXY= 62.2634 XXXZ= 0.0556 YYYX= 40.6884 YYYZ= -0.0299 ZZZX= 0.0450 ZZZY= -0.0200 XXYY= -308.1129 XXZZ= -194.9576 YYZZ= -109.6246 XXYZ= -0.0194 YYXZ= 0.0252 ZZXY= 0.7987 N-N= 5.642313207216D+02 E-N=-2.379393381323D+03 KE= 5.320187118072D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 14 03:28:29 2015, MaxMem= 5426380800 cpu: 5.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 214 Leave Link 701 at Sat Feb 14 03:28:31 2015, MaxMem= 5426380800 cpu: 14.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 14 03:28:31 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 14 03:28:35 2015, MaxMem= 5426380800 cpu: 43.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l716.exe) Dipole = 5.26328996D-05-3.43115438D-04 1.40440508D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003155806 0.001096612 0.000508573 2 8 -0.003144190 -0.001135350 0.000461222 3 6 -0.001445156 -0.001338699 -0.000239267 4 6 0.001448978 0.001322306 -0.000177238 5 6 -0.003026166 0.006381217 -0.002516586 6 8 0.006111570 -0.004307290 0.002137090 7 6 0.003013019 -0.006306646 -0.002744214 8 8 -0.006109121 0.004272199 0.002223795 9 6 0.000146120 0.000104412 -0.000194336 10 1 -0.000185246 0.000007655 0.000178480 11 1 0.000191262 0.000008930 0.000244132 12 1 0.000049479 0.000074450 -0.000137578 13 6 -0.000146018 -0.000112068 -0.000192185 14 1 0.000183344 -0.000007660 0.000177311 15 1 -0.000189702 -0.000008398 0.000244370 16 1 -0.000049842 -0.000076138 -0.000137440 17 1 -0.000231852 -0.000066256 0.000084673 18 1 0.000227716 0.000090723 0.000079199 ------------------------------------------------------------------- Cartesian Forces: Max 0.006381217 RMS 0.002214675 Leave Link 716 at Sat Feb 14 03:28:36 2015, MaxMem= 5426380800 cpu: 0.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007744532 RMS 0.001274459 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12745D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00600 0.00600 0.00816 0.00892 0.01100 Eigenvalues --- 0.01336 0.02089 0.04953 0.05029 0.05139 Eigenvalues --- 0.05489 0.05838 0.05838 0.05923 0.05923 Eigenvalues --- 0.08474 0.08530 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16712 0.17389 Eigenvalues --- 0.19483 0.20788 0.23726 0.25000 0.25000 Eigenvalues --- 0.28712 0.29509 0.31097 0.31097 0.33820 Eigenvalues --- 0.33820 0.34527 0.34527 0.34566 0.34566 Eigenvalues --- 0.34649 0.34649 0.37259 0.38882 0.52076 Eigenvalues --- 0.56706 1.03636 1.03636 RFO step: Lambda=-2.25363133D-04 EMin= 6.00176679D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00665422 RMS(Int)= 0.00004125 Iteration 2 RMS(Cart)= 0.00004182 RMS(Int)= 0.00001313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72067 0.00019 0.00000 0.00066 0.00066 2.72132 R2 2.53635 -0.00256 0.00000 -0.00452 -0.00452 2.53184 R3 2.72070 0.00017 0.00000 0.00057 0.00056 2.72126 R4 2.53635 -0.00255 0.00000 -0.00451 -0.00451 2.53184 R5 2.88243 0.00135 0.00000 0.00437 0.00437 2.88680 R6 2.85827 0.00023 0.00000 0.00074 0.00074 2.85901 R7 2.07636 0.00010 0.00000 0.00030 0.00030 2.07666 R8 2.88244 0.00136 0.00000 0.00433 0.00433 2.88677 R9 2.85827 0.00023 0.00000 0.00073 0.00073 2.85900 R10 2.07635 0.00011 0.00000 0.00032 0.00032 2.07667 R11 2.27217 -0.00774 0.00000 -0.00747 -0.00747 2.26470 R12 2.27217 -0.00774 0.00000 -0.00747 -0.00747 2.26470 R13 2.06386 0.00006 0.00000 0.00018 0.00018 2.06404 R14 2.06248 0.00021 0.00000 0.00061 0.00061 2.06309 R15 2.06449 0.00014 0.00000 0.00041 0.00041 2.06491 R16 2.06386 0.00006 0.00000 0.00018 0.00018 2.06404 R17 2.06248 0.00021 0.00000 0.00061 0.00061 2.06309 R18 2.06450 0.00014 0.00000 0.00041 0.00041 2.06491 A1 2.06344 0.00089 0.00000 0.00508 0.00509 2.06853 A2 2.06348 0.00089 0.00000 0.00490 0.00490 2.06839 A3 1.92098 -0.00057 0.00000 -0.00119 -0.00121 1.91977 A4 1.87916 0.00010 0.00000 0.00136 0.00136 1.88052 A5 1.88981 -0.00005 0.00000 -0.00353 -0.00354 1.88627 A6 1.96561 0.00098 0.00000 0.00645 0.00644 1.97205 A7 1.88308 -0.00032 0.00000 -0.00329 -0.00329 1.87979 A8 1.92408 -0.00018 0.00000 -0.00016 -0.00016 1.92393 A9 1.92109 -0.00057 0.00000 -0.00162 -0.00163 1.91946 A10 1.87913 0.00012 0.00000 0.00146 0.00146 1.88059 A11 1.88983 -0.00006 0.00000 -0.00361 -0.00362 1.88621 A12 1.96563 0.00095 0.00000 0.00639 0.00638 1.97201 A13 1.88298 -0.00029 0.00000 -0.00290 -0.00290 1.88008 A14 1.92407 -0.00018 0.00000 -0.00010 -0.00009 1.92398 A15 2.00775 -0.00004 0.00000 0.00041 0.00039 2.00815 A16 2.10829 -0.00072 0.00000 -0.00319 -0.00321 2.10508 A17 2.16714 0.00076 0.00000 0.00273 0.00271 2.16984 A18 2.00777 -0.00004 0.00000 0.00035 0.00032 2.00808 A19 2.10829 -0.00073 0.00000 -0.00317 -0.00323 2.10505 A20 2.16713 0.00076 0.00000 0.00279 0.00273 2.16986 A21 1.91433 -0.00045 0.00000 -0.00355 -0.00355 1.91078 A22 1.91241 0.00012 0.00000 0.00093 0.00092 1.91333 A23 1.92703 0.00019 0.00000 0.00174 0.00174 1.92877 A24 1.90579 0.00003 0.00000 -0.00099 -0.00099 1.90480 A25 1.90762 0.00010 0.00000 0.00032 0.00032 1.90794 A26 1.89643 0.00002 0.00000 0.00157 0.00157 1.89800 A27 1.91432 -0.00045 0.00000 -0.00353 -0.00353 1.91079 A28 1.91241 0.00012 0.00000 0.00091 0.00090 1.91332 A29 1.92702 0.00019 0.00000 0.00175 0.00175 1.92877 A30 1.90579 0.00003 0.00000 -0.00099 -0.00099 1.90480 A31 1.90762 0.00010 0.00000 0.00031 0.00031 1.90793 A32 1.89643 0.00002 0.00000 0.00158 0.00157 1.89801 D1 0.82935 -0.00050 0.00000 -0.00733 -0.00731 0.82204 D2 2.97785 0.00041 0.00000 0.00075 0.00075 2.97860 D3 -1.22519 0.00023 0.00000 -0.00062 -0.00062 -1.22580 D4 -0.12685 0.00017 0.00000 0.00411 0.00410 -0.12275 D5 3.01231 0.00002 0.00000 -0.01361 -0.01357 2.99874 D6 0.82892 -0.00047 0.00000 -0.00563 -0.00561 0.82331 D7 2.97749 0.00042 0.00000 0.00218 0.00218 2.97968 D8 -1.22557 0.00024 0.00000 0.00090 0.00090 -1.22467 D9 -0.12640 0.00014 0.00000 0.00234 0.00234 -0.12406 D10 3.01121 0.00006 0.00000 -0.00946 -0.00943 3.00178 D11 -0.70318 0.00037 0.00000 0.00413 0.00413 -0.69906 D12 2.44254 0.00046 0.00000 0.01640 0.01641 2.45894 D13 -2.80016 -0.00001 0.00000 -0.00106 -0.00106 -2.80122 D14 0.34556 0.00009 0.00000 0.01121 0.01122 0.35678 D15 1.35552 -0.00019 0.00000 -0.00271 -0.00271 1.35282 D16 -1.78194 -0.00010 0.00000 0.00956 0.00958 -1.77237 D17 1.03080 0.00000 0.00000 -0.00456 -0.00456 1.02624 D18 3.12262 -0.00017 0.00000 -0.00738 -0.00739 3.11524 D19 -1.07241 0.00004 0.00000 -0.00378 -0.00378 -1.07619 D20 -3.13146 -0.00003 0.00000 -0.00106 -0.00106 -3.13252 D21 -1.03964 -0.00020 0.00000 -0.00389 -0.00389 -1.04353 D22 1.04851 0.00002 0.00000 -0.00029 -0.00028 1.04822 D23 -1.02734 0.00010 0.00000 -0.00102 -0.00102 -1.02835 D24 1.06449 -0.00007 0.00000 -0.00385 -0.00384 1.06064 D25 -3.13055 0.00014 0.00000 -0.00024 -0.00024 -3.13079 D26 -0.70277 0.00035 0.00000 0.00250 0.00249 -0.70028 D27 2.44135 0.00051 0.00000 0.02091 0.02092 2.46227 D28 -2.79980 -0.00004 0.00000 -0.00248 -0.00249 -2.80229 D29 0.34433 0.00012 0.00000 0.01592 0.01594 0.36026 D30 1.35596 -0.00022 0.00000 -0.00444 -0.00444 1.35151 D31 -1.78311 -0.00006 0.00000 0.01396 0.01398 -1.76912 D32 1.03077 0.00000 0.00000 -0.00443 -0.00444 1.02633 D33 3.12259 -0.00017 0.00000 -0.00725 -0.00726 3.11532 D34 -1.07245 0.00005 0.00000 -0.00365 -0.00365 -1.07611 D35 -3.13137 -0.00004 0.00000 -0.00144 -0.00143 -3.13280 D36 -1.03955 -0.00021 0.00000 -0.00426 -0.00426 -1.04381 D37 1.04859 0.00001 0.00000 -0.00066 -0.00065 1.04794 D38 -1.02737 0.00011 0.00000 -0.00089 -0.00089 -1.02826 D39 1.06445 -0.00006 0.00000 -0.00372 -0.00372 1.06073 D40 -3.13059 0.00015 0.00000 -0.00011 -0.00011 -3.13070 Item Value Threshold Converged? Maximum Force 0.007745 0.000450 NO RMS Force 0.001274 0.000300 NO Maximum Displacement 0.020864 0.001800 NO RMS Displacement 0.006651 0.001200 NO Predicted change in Energy=-1.129795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 14 03:28:36 2015, MaxMem= 5426380800 cpu: 2.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.259408 -1.343098 -0.112962 2 8 0 0.259357 1.343157 -0.112815 3 6 0 -1.258710 -0.462118 0.433889 4 6 0 1.258813 0.462047 0.433465 5 6 0 -1.024658 0.964177 -0.060640 6 8 0 -1.898185 1.723536 -0.371369 7 6 0 1.024577 -0.963847 -0.062084 8 8 0 1.898132 -1.724162 -0.370385 9 6 0 2.615820 1.006959 0.045488 10 1 0 2.725723 2.021595 0.434626 11 1 0 3.399271 0.374794 0.467946 12 1 0 2.725466 1.022894 -1.041581 13 6 0 -2.615791 -1.006846 0.045888 14 1 0 -2.725635 -2.021676 0.434537 15 1 0 -3.399158 -0.374884 0.468804 16 1 0 -2.725637 -1.022245 -1.041170 17 1 0 1.149120 0.458404 1.526897 18 1 0 -1.148907 -0.458947 1.527304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.735888 0.000000 3 C 1.440061 2.421246 0.000000 4 C 2.421182 1.440031 2.681791 0.000000 5 C 2.431433 1.339793 1.527631 2.389668 0.000000 6 O 3.486633 2.206021 2.415461 3.493673 1.198427 7 C 1.339790 2.431131 2.389796 1.527615 2.813654 8 O 2.206004 3.487172 3.493603 2.415453 3.983191 9 C 3.716828 2.385583 4.161854 1.512920 3.642277 10 H 4.531227 2.615899 4.695161 2.141032 3.927948 11 H 4.083447 3.336775 4.732692 2.142514 4.494211 12 H 3.920424 2.654593 4.500659 2.154387 3.876741 13 C 2.385549 3.716743 1.512925 4.161781 2.535347 14 H 2.615818 4.531212 2.141049 4.695179 3.471865 15 H 3.336753 4.083464 2.142509 4.732694 2.776985 16 H 2.654582 3.920097 2.154394 4.500390 2.792963 17 H 2.813982 2.064733 2.799942 1.098926 2.738867 18 H 2.064801 2.814387 1.098919 2.800326 2.135951 6 7 8 9 10 6 O 0.000000 7 C 3.982490 0.000000 8 O 5.128221 1.198427 0.000000 9 C 4.589499 2.535291 2.854304 0.000000 10 H 4.703083 3.471812 3.919649 1.092242 0.000000 11 H 5.530516 2.777060 2.713270 1.091741 1.779532 12 H 4.724218 2.792772 2.946405 1.092701 1.782300 13 C 2.853778 3.642223 4.589480 5.605816 6.152589 14 H 3.919282 3.928070 4.702726 6.152653 6.787146 15 H 2.713333 4.494236 5.530467 6.186166 6.577115 16 H 2.944931 3.876355 4.724603 5.816327 6.415626 17 H 3.806579 2.136157 2.987355 2.155619 2.474328 18 H 2.988245 2.739545 3.806105 4.303235 4.728614 11 12 13 14 15 11 H 0.000000 12 H 1.775590 0.000000 13 C 6.186117 5.816482 0.000000 14 H 6.577132 6.415827 1.092243 0.000000 15 H 6.839639 6.461119 1.091741 1.779532 0.000000 16 H 6.460933 5.822123 1.092702 1.782295 1.775592 17 H 2.488282 3.066039 4.302895 4.728401 4.743497 18 H 4.743763 4.879117 2.155582 2.474335 2.488196 16 17 18 16 H 0.000000 17 H 4.878630 0.000000 18 H 3.066013 2.474361 0.000000 Stoichiometry C6H8O4 Framework group C1[X(C6H8O4)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.85D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.261165 -1.342726 -0.113661 2 8 0 0.261122 1.342847 -0.113515 3 6 0 -1.259311 -0.460436 0.433190 4 6 0 1.259421 0.460427 0.432766 5 6 0 -1.023390 0.965551 -0.061339 6 8 0 -1.895920 1.726054 -0.372069 7 6 0 1.023317 -0.965158 -0.062783 8 8 0 1.895873 -1.726618 -0.371085 9 6 0 2.617142 1.003560 0.044789 10 1 0 2.728374 2.018051 0.433927 11 1 0 3.399764 0.370368 0.467246 12 1 0 2.726808 1.019351 -1.042281 13 6 0 -2.617105 -1.003385 0.045189 14 1 0 -2.728280 -2.018070 0.433838 15 1 0 -3.399643 -0.370396 0.468105 16 1 0 -2.726971 -1.018639 -1.041869 17 1 0 1.149724 0.456928 1.526197 18 1 0 -1.149504 -0.457409 1.526604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1912585 1.2034230 0.8199686 Leave Link 202 at Sat Feb 14 03:28:36 2015, MaxMem= 5426380800 cpu: 0.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 188 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 188 basis functions, 344 primitive gaussians, 198 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 564.2161268141 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F R6Disp: Dispersion energy = -0.0095712730 Hartrees. Nuclear repulsion after empirical dispersion term = 564.2065555411 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.750 1.100 -0.261165 -1.342726 -0.113661 2 O 2 1.750 1.100 0.261122 1.342847 -0.113515 3 C 3 1.926 1.100 -1.259311 -0.460436 0.433190 4 C 4 1.926 1.100 1.259421 0.460427 0.432766 5 C 5 1.926 1.100 -1.023390 0.965551 -0.061339 6 O 6 1.750 1.100 -1.895920 1.726054 -0.372069 7 C 7 1.926 1.100 1.023317 -0.965158 -0.062783 8 O 8 1.750 1.100 1.895873 -1.726618 -0.371085 9 C 9 1.926 1.100 2.617142 1.003560 0.044789 10 H 10 1.443 1.100 2.728374 2.018051 0.433927 11 H 11 1.443 1.100 3.399764 0.370368 0.467246 12 H 12 1.443 1.100 2.726808 1.019351 -1.042281 13 C 13 1.926 1.100 -2.617105 -1.003385 0.045189 14 H 14 1.443 1.100 -2.728280 -2.018070 0.433838 15 H 15 1.443 1.100 -3.399643 -0.370396 0.468105 16 H 16 1.443 1.100 -2.726971 -1.018639 -1.041869 17 H 17 1.443 1.100 1.149724 0.456928 1.526197 18 H 18 1.443 1.100 -1.149504 -0.457409 1.526604 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 18 GePol: Total number of spheres = 18 GePol: Number of exposed spheres = 18 (100.00%) GePol: Number of points = 1518 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.86D-08 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 114 GePol: Fraction of low-weight points (<1% of avg) = 7.51% GePol: Cavity surface area = 196.566 Ang**2 GePol: Cavity volume = 193.986 Ang**3 Leave Link 301 at Sat Feb 14 03:28:37 2015, MaxMem= 5426380800 cpu: 3.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 1142 NPtTot= 145220 NUsed= 153461 NTot= 153493 NSgBfM= 198 198 198 198 198 NAtAll= 18 18. Leave Link 302 at Sat Feb 14 03:28:38 2015, MaxMem= 5426380800 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 14 03:28:39 2015, MaxMem= 5426380800 cpu: 2.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l401.exe) Initial guess read from the read-write file. 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -513.112582311987 Leave Link 401 at Sat Feb 14 03:28:41 2015, MaxMem= 5426380800 cpu: 15.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 153286 words used for storage of precomputed grid. IEnd= 292896 IEndB= 292896 NGot= 5426380800 MDV= 5426143947 LenX= 5426143947 LenY= 5426104302 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -534.300095980892 DIIS: error= 1.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.300095980892 IErMin= 1 ErrMin= 1.16D-03 ErrMax= 1.16D-03 EMaxC= 1.00D-01 BMatC= 2.57D-04 BMatP= 2.57D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 GapD= 0.424 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.79D-05 MaxDP=1.72D-03 OVMax= 4.14D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.92D-05 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300446946478 Delta-E= -0.000350965586 Rises=F Damp=F DIIS: error= 1.89D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.300446946478 IErMin= 2 ErrMin= 1.89D-04 ErrMax= 1.89D-04 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 2.57D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 Coeff-Com: -0.988D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.986D-01 0.110D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=2.86D-05 MaxDP=4.69D-04 DE=-3.51D-04 OVMax= 1.29D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.60D-05 CP: 1.00D+00 1.18D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300466321475 Delta-E= -0.000019374997 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.300466321475 IErMin= 3 ErrMin= 1.56D-04 ErrMax= 1.56D-04 EMaxC= 1.00D-01 BMatC= 4.36D-06 BMatP= 1.31D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: -0.730D-01 0.402D+00 0.671D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.729D-01 0.402D+00 0.671D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=2.48D-04 DE=-1.94D-05 OVMax= 4.72D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.34D-06 CP: 1.00D+00 1.22D+00 8.39D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300469784813 Delta-E= -0.000003463338 Rises=F Damp=F DIIS: error= 5.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.300469784813 IErMin= 4 ErrMin= 5.27D-05 ErrMax= 5.27D-05 EMaxC= 1.00D-01 BMatC= 7.91D-07 BMatP= 4.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-01 0.532D-01 0.307D+00 0.659D+00 Coeff: -0.195D-01 0.532D-01 0.307D+00 0.659D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=4.73D-06 MaxDP=1.01D-04 DE=-3.46D-06 OVMax= 2.57D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.65D-06 CP: 1.00D+00 1.23D+00 9.41D-01 8.49D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300470440374 Delta-E= -0.000000655561 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -534.300470440374 IErMin= 5 ErrMin= 3.44D-05 ErrMax= 3.44D-05 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 7.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-02-0.468D-01 0.346D-01 0.329D+00 0.680D+00 Coeff: 0.328D-02-0.468D-01 0.346D-01 0.329D+00 0.680D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=5.50D-05 DE=-6.56D-07 OVMax= 9.56D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.22D-07 CP: 1.00D+00 1.23D+00 9.82D-01 9.70D-01 9.06D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300470582632 Delta-E= -0.000000142258 Rises=F Damp=F DIIS: error= 6.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -534.300470582632 IErMin= 6 ErrMin= 6.32D-06 ErrMax= 6.32D-06 EMaxC= 1.00D-01 BMatC= 8.78D-09 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-02-0.251D-01-0.341D-01 0.176D-01 0.201D+00 0.837D+00 Coeff: 0.394D-02-0.251D-01-0.341D-01 0.176D-01 0.201D+00 0.837D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=8.03D-07 MaxDP=1.35D-05 DE=-1.42D-07 OVMax= 7.14D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.68D-07 CP: 1.00D+00 1.23D+00 9.91D-01 1.01D+00 1.01D+00 CP: 1.12D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300470599726 Delta-E= -0.000000017094 Rises=F Damp=F DIIS: error= 3.25D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -534.300470599726 IErMin= 7 ErrMin= 3.25D-06 ErrMax= 3.25D-06 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 8.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.975D-03-0.319D-02-0.156D-01-0.323D-01-0.996D-02 0.307D+00 Coeff-Com: 0.753D+00 Coeff: 0.975D-03-0.319D-02-0.156D-01-0.323D-01-0.996D-02 0.307D+00 Coeff: 0.753D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=3.13D-07 MaxDP=5.47D-06 DE=-1.71D-08 OVMax= 2.43D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 1.23D+00 9.93D-01 1.02D+00 1.04D+00 CP: 1.26D+00 1.13D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300470602197 Delta-E= -0.000000002471 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -534.300470602197 IErMin= 8 ErrMin= 1.37D-06 ErrMax= 1.37D-06 EMaxC= 1.00D-01 BMatC= 3.20D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-03 0.424D-02 0.936D-03-0.174D-01-0.472D-01-0.440D-01 Coeff-Com: 0.325D+00 0.778D+00 Coeff: -0.433D-03 0.424D-02 0.936D-03-0.174D-01-0.472D-01-0.440D-01 Coeff: 0.325D+00 0.778D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=2.57D-06 DE=-2.47D-09 OVMax= 1.52D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.43D-08 CP: 1.00D+00 1.23D+00 9.94D-01 1.03D+00 1.05D+00 CP: 1.34D+00 1.31D+00 1.05D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300470602778 Delta-E= -0.000000000581 Rises=F Damp=F DIIS: error= 3.85D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -534.300470602778 IErMin= 9 ErrMin= 3.85D-07 ErrMax= 3.85D-07 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 3.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-03 0.887D-03 0.140D-02 0.712D-03-0.511D-02-0.319D-01 Coeff-Com: -0.363D-01 0.602D-01 0.101D+01 Coeff: -0.150D-03 0.887D-03 0.140D-02 0.712D-03-0.511D-02-0.319D-01 Coeff: -0.363D-01 0.602D-01 0.101D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=6.18D-08 MaxDP=1.05D-06 DE=-5.81D-10 OVMax= 5.94D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 1.23D+00 9.94D-01 1.03D+00 1.06D+00 CP: 1.36D+00 1.38D+00 1.17D+00 1.33D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300470602849 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -534.300470602849 IErMin=10 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 2.42D-12 BMatP= 1.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.508D-04-0.569D-03-0.943D-04 0.241D-02 0.698D-02 0.587D-02 Coeff-Com: -0.569D-01-0.117D+00 0.109D+00 0.105D+01 Coeff: 0.508D-04-0.569D-03-0.943D-04 0.241D-02 0.698D-02 0.587D-02 Coeff: -0.569D-01-0.117D+00 0.109D+00 0.105D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=2.70D-08 MaxDP=5.07D-07 DE=-7.12D-11 OVMax= 2.57D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.14D-09 CP: 1.00D+00 1.23D+00 9.94D-01 1.03D+00 1.06D+00 CP: 1.37D+00 1.40D+00 1.23D+00 1.59D+00 1.29D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300470602858 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 4.31D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -534.300470602858 IErMin=11 ErrMin= 4.31D-08 ErrMax= 4.31D-08 EMaxC= 1.00D-01 BMatC= 2.02D-13 BMatP= 2.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-04-0.173D-03-0.136D-03 0.397D-03 0.167D-02 0.402D-02 Coeff-Com: -0.745D-02-0.266D-01-0.676D-01 0.166D+00 0.930D+00 Coeff: 0.213D-04-0.173D-03-0.136D-03 0.397D-03 0.167D-02 0.402D-02 Coeff: -0.745D-02-0.266D-01-0.676D-01 0.166D+00 0.930D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=6.29D-09 MaxDP=1.19D-07 DE=-8.87D-12 OVMax= 5.20D-07 Error on total polarization charges = 0.00473 SCF Done: E(RwB97XD) = -534.300470603 A.U. after 11 cycles Convg = 0.6295D-08 -V/T = 2.0042 KE= 5.320482717553D+02 PE=-2.379376723365D+03 EE= 7.488214254660D+02 Leave Link 502 at Sat Feb 14 03:28:57 2015, MaxMem= 5426380800 cpu: 190.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 217 Leave Link 701 at Sat Feb 14 03:28:59 2015, MaxMem= 5426380800 cpu: 14.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 14 03:29:00 2015, MaxMem= 5426380800 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 14 03:29:04 2015, MaxMem= 5426380800 cpu: 44.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l716.exe) Dipole = 3.23244482D-04 7.14130790D-04 1.37934286D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000045625 0.000750132 -0.000218883 2 8 -0.000076860 -0.000648194 -0.000081195 3 6 -0.000222256 -0.000439517 -0.000559952 4 6 0.000205198 0.000498402 -0.000736858 5 6 -0.000401082 0.001788830 0.000759612 6 8 0.000153200 -0.000821583 -0.000201416 7 6 0.000430896 -0.001991342 0.001389832 8 8 -0.000151255 0.000909228 -0.000432419 9 6 -0.000265429 -0.000164514 -0.000141867 10 1 -0.000010983 0.000005478 0.000036352 11 1 -0.000020696 -0.000025584 0.000084914 12 1 0.000002864 0.000009958 0.000022152 13 6 0.000266604 0.000184043 -0.000148657 14 1 0.000016466 -0.000003558 0.000038669 15 1 0.000016453 0.000023819 0.000084187 16 1 -0.000002094 -0.000004751 0.000023417 17 1 0.000062506 -0.000274239 0.000033498 18 1 -0.000049157 0.000203394 0.000048615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001991342 RMS 0.000520377 Leave Link 716 at Sat Feb 14 03:29:04 2015, MaxMem= 5426380800 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000752800 RMS 0.000228860 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22886D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-04 DEPred=-1.13D-04 R= 8.93D-01 SS= 1.41D+00 RLast= 5.02D-02 DXNew= 5.0454D-01 1.5046D-01 Trust test= 8.93D-01 RLast= 5.02D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.00600 0.00883 0.00939 0.01222 Eigenvalues --- 0.01343 0.02121 0.04842 0.04984 0.05122 Eigenvalues --- 0.05532 0.05817 0.05833 0.05902 0.05934 Eigenvalues --- 0.08432 0.08506 0.15864 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16731 0.17035 Eigenvalues --- 0.19524 0.20861 0.23465 0.24996 0.26372 Eigenvalues --- 0.28713 0.29307 0.31097 0.31430 0.33813 Eigenvalues --- 0.33820 0.34527 0.34534 0.34563 0.34566 Eigenvalues --- 0.34642 0.34649 0.37264 0.38866 0.52091 Eigenvalues --- 0.55471 0.92283 1.03636 RFO step: Lambda=-1.13057433D-04 EMin= 5.96396374D-03 Quartic linear search produced a step of -0.10252. Iteration 1 RMS(Cart)= 0.01027058 RMS(Int)= 0.00010579 Iteration 2 RMS(Cart)= 0.00012543 RMS(Int)= 0.00007423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72132 0.00009 -0.00007 0.00062 0.00056 2.72188 R2 2.53184 -0.00012 0.00046 -0.00298 -0.00250 2.52934 R3 2.72126 0.00012 -0.00006 0.00079 0.00073 2.72200 R4 2.53184 -0.00015 0.00046 -0.00299 -0.00255 2.52929 R5 2.88680 0.00003 -0.00045 0.00257 0.00211 2.88891 R6 2.85901 -0.00034 -0.00008 -0.00052 -0.00060 2.85842 R7 2.07666 0.00004 -0.00003 0.00030 0.00027 2.07693 R8 2.88677 0.00001 -0.00044 0.00266 0.00223 2.88900 R9 2.85900 -0.00033 -0.00008 -0.00049 -0.00057 2.85843 R10 2.07667 0.00003 -0.00003 0.00027 0.00024 2.07690 R11 2.26470 -0.00058 0.00077 -0.00507 -0.00430 2.26040 R12 2.26470 -0.00058 0.00077 -0.00506 -0.00430 2.26040 R13 2.06404 0.00003 -0.00002 0.00019 0.00017 2.06421 R14 2.06309 0.00002 -0.00006 0.00043 0.00037 2.06346 R15 2.06491 -0.00002 -0.00004 0.00019 0.00015 2.06506 R16 2.06404 0.00003 -0.00002 0.00018 0.00016 2.06420 R17 2.06309 0.00002 -0.00006 0.00043 0.00037 2.06346 R18 2.06491 -0.00002 -0.00004 0.00019 0.00015 2.06506 A1 2.06853 0.00041 -0.00052 0.00632 0.00584 2.07437 A2 2.06839 0.00042 -0.00050 0.00671 0.00622 2.07460 A3 1.91977 0.00017 0.00012 0.00127 0.00139 1.92116 A4 1.88052 -0.00007 -0.00014 0.00007 -0.00007 1.88045 A5 1.88627 0.00001 0.00036 -0.00108 -0.00072 1.88555 A6 1.97205 -0.00009 -0.00066 0.00300 0.00234 1.97439 A7 1.87979 -0.00010 0.00034 -0.00312 -0.00278 1.87701 A8 1.92393 0.00007 0.00002 -0.00027 -0.00026 1.92367 A9 1.91946 0.00019 0.00017 0.00206 0.00225 1.92171 A10 1.88059 -0.00013 -0.00015 -0.00011 -0.00028 1.88031 A11 1.88621 0.00005 0.00037 -0.00091 -0.00054 1.88567 A12 1.97201 -0.00002 -0.00065 0.00312 0.00246 1.97447 A13 1.88008 -0.00017 0.00030 -0.00388 -0.00358 1.87649 A14 1.92398 0.00008 0.00001 -0.00040 -0.00038 1.92360 A15 2.00815 -0.00046 -0.00004 -0.00016 -0.00042 2.00773 A16 2.10508 0.00073 0.00033 0.00033 0.00047 2.10555 A17 2.16984 -0.00027 -0.00028 0.00034 -0.00012 2.16973 A18 2.00808 -0.00046 -0.00003 0.00003 -0.00031 2.00778 A19 2.10505 0.00075 0.00033 0.00046 0.00042 2.10547 A20 2.16986 -0.00028 -0.00028 0.00038 -0.00028 2.16958 A21 1.91078 -0.00005 0.00036 -0.00259 -0.00223 1.90855 A22 1.91333 -0.00008 -0.00009 0.00010 0.00000 1.91334 A23 1.92877 0.00005 -0.00018 0.00149 0.00131 1.93008 A24 1.90480 0.00002 0.00010 -0.00079 -0.00069 1.90412 A25 1.90794 0.00001 -0.00003 0.00031 0.00027 1.90822 A26 1.89800 0.00005 -0.00016 0.00148 0.00132 1.89932 A27 1.91079 -0.00006 0.00036 -0.00263 -0.00227 1.90853 A28 1.91332 -0.00007 -0.00009 0.00014 0.00004 1.91336 A29 1.92877 0.00004 -0.00018 0.00148 0.00130 1.93007 A30 1.90480 0.00002 0.00010 -0.00078 -0.00068 1.90412 A31 1.90793 0.00002 -0.00003 0.00033 0.00030 1.90823 A32 1.89801 0.00005 -0.00016 0.00147 0.00131 1.89932 D1 0.82204 0.00008 0.00075 0.00194 0.00269 0.82473 D2 2.97860 0.00004 -0.00008 0.00649 0.00641 2.98501 D3 -1.22580 0.00010 0.00006 0.00561 0.00567 -1.22013 D4 -0.12275 -0.00014 -0.00042 -0.02320 -0.02363 -0.14638 D5 2.99874 0.00049 0.00139 0.02263 0.02401 3.02275 D6 0.82331 0.00001 0.00057 -0.00141 -0.00083 0.82248 D7 2.97968 0.00002 -0.00022 0.00366 0.00344 2.98311 D8 -1.22467 0.00008 -0.00009 0.00263 0.00253 -1.22214 D9 -0.12406 -0.00007 -0.00024 -0.01975 -0.01999 -0.14405 D10 3.00178 0.00037 0.00097 0.01456 0.01553 3.01732 D11 -0.69906 0.00027 -0.00042 0.02303 0.02261 -0.67645 D12 2.45894 -0.00020 -0.00168 -0.01272 -0.01440 2.44455 D13 -2.80122 0.00029 0.00011 0.02003 0.02014 -2.78108 D14 0.35678 -0.00017 -0.00115 -0.01572 -0.01687 0.33991 D15 1.35282 0.00032 0.00028 0.02063 0.02091 1.37372 D16 -1.77237 -0.00015 -0.00098 -0.01512 -0.01610 -1.78847 D17 1.02624 -0.00002 0.00047 -0.00385 -0.00339 1.02286 D18 3.11524 -0.00007 0.00076 -0.00634 -0.00558 3.10965 D19 -1.07619 -0.00003 0.00039 -0.00351 -0.00312 -1.07931 D20 -3.13252 0.00009 0.00011 -0.00029 -0.00018 -3.13270 D21 -1.04353 0.00005 0.00040 -0.00278 -0.00238 -1.04591 D22 1.04822 0.00009 0.00003 0.00006 0.00009 1.04831 D23 -1.02835 -0.00004 0.00010 -0.00244 -0.00234 -1.03069 D24 1.06064 -0.00009 0.00039 -0.00493 -0.00453 1.05611 D25 -3.13079 -0.00005 0.00002 -0.00209 -0.00207 -3.13286 D26 -0.70028 0.00034 -0.00026 0.02625 0.02598 -0.67430 D27 2.46227 -0.00033 -0.00214 -0.02151 -0.02366 2.43861 D28 -2.80229 0.00038 0.00026 0.02285 0.02309 -2.77920 D29 0.36026 -0.00028 -0.00163 -0.02491 -0.02655 0.33371 D30 1.35151 0.00041 0.00046 0.02406 0.02450 1.37602 D31 -1.76912 -0.00026 -0.00143 -0.02370 -0.02513 -1.79426 D32 1.02633 -0.00002 0.00045 -0.00407 -0.00362 1.02271 D33 3.11532 -0.00007 0.00074 -0.00656 -0.00582 3.10951 D34 -1.07611 -0.00003 0.00037 -0.00373 -0.00336 -1.07946 D35 -3.13280 0.00012 0.00015 0.00045 0.00060 -3.13221 D36 -1.04381 0.00007 0.00044 -0.00204 -0.00160 -1.04541 D37 1.04794 0.00011 0.00007 0.00079 0.00086 1.04880 D38 -1.02826 -0.00006 0.00009 -0.00269 -0.00260 -1.03086 D39 1.06073 -0.00011 0.00038 -0.00517 -0.00479 1.05594 D40 -3.13070 -0.00007 0.00001 -0.00234 -0.00233 -3.13303 Item Value Threshold Converged? Maximum Force 0.000753 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.039710 0.001800 NO RMS Displacement 0.010279 0.001200 NO Predicted change in Energy=-5.899172D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 14 03:29:05 2015, MaxMem= 5426380800 cpu: 2.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.258846 -1.339805 -0.105913 2 8 0 0.258896 1.339689 -0.105991 3 6 0 -1.263204 -0.462354 0.438116 4 6 0 1.263209 0.462332 0.438443 5 6 0 -1.025691 0.969149 -0.042978 6 8 0 -1.894573 1.724142 -0.368261 7 6 0 1.025820 -0.969772 -0.041070 8 8 0 1.894462 -1.722939 -0.371198 9 6 0 2.616520 1.006424 0.037784 10 1 0 2.724348 2.024670 0.418223 11 1 0 3.403914 0.380841 0.463203 12 1 0 2.721024 1.013675 -1.049966 13 6 0 -2.616553 -1.006693 0.037952 14 1 0 -2.724323 -2.024688 0.419076 15 1 0 -3.403918 -0.380843 0.463034 16 1 0 -2.721157 -1.014650 -1.049781 17 1 0 1.161293 0.465919 1.532752 18 1 0 -1.161033 -0.465355 1.532414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.729055 0.000000 3 C 1.440355 2.420785 0.000000 4 C 2.420883 1.440419 2.690318 0.000000 5 C 2.433779 1.338445 1.528746 2.393260 0.000000 6 O 3.483130 2.203184 2.414463 3.494928 1.196152 7 C 1.338468 2.434337 2.393058 1.528793 2.822785 8 O 2.203157 3.482111 3.494985 2.414417 3.985268 9 C 3.713915 2.385399 4.167713 1.512618 3.643297 10 H 4.527014 2.611982 4.699602 2.139214 3.922961 11 H 4.086604 3.336841 4.742742 2.142399 4.497080 12 H 3.912764 2.656962 4.501902 2.155125 3.879933 13 C 2.385465 3.714086 1.512610 4.167851 2.537981 14 H 2.612136 4.527066 2.139186 4.699580 3.473025 15 H 3.336883 4.086591 2.142410 4.742745 2.781095 16 H 2.656988 3.913357 2.155109 4.502384 2.797090 17 H 2.821818 2.064770 2.817464 1.099051 2.742091 18 H 2.064636 2.821126 1.099062 2.816793 2.134943 6 7 8 9 10 6 O 0.000000 7 C 3.986593 0.000000 8 O 5.122417 1.196153 0.000000 9 C 4.585842 2.538089 2.852728 0.000000 10 H 4.695029 3.473130 3.918734 1.092331 0.000000 11 H 5.528992 2.780967 2.720398 1.091936 1.779328 12 H 4.719451 2.797436 2.938194 1.092782 1.782611 13 C 2.853721 3.643417 4.585811 5.606933 6.152966 14 H 3.919453 3.922774 4.695610 6.152855 6.788616 15 H 2.720319 4.497059 5.529014 6.192820 6.583627 16 H 2.940865 3.880637 4.718695 5.810192 6.406717 17 H 3.812518 2.134591 2.992267 2.155172 2.472857 18 H 2.990743 2.740915 3.813306 4.320875 4.747402 11 12 13 14 15 11 H 0.000000 12 H 1.776654 0.000000 13 C 6.192909 5.809921 0.000000 14 H 6.583602 6.406367 1.092329 0.000000 15 H 6.850310 6.461328 1.091937 1.779329 0.000000 16 H 6.461657 5.807876 1.092781 1.782619 1.776650 17 H 2.486067 3.066469 4.321473 4.747779 4.764709 18 H 4.764242 4.891480 2.155227 2.472836 2.486213 16 17 18 16 H 0.000000 17 H 4.892338 0.000000 18 H 3.066504 2.502092 0.000000 Stoichiometry C6H8O4 Framework group C1[X(C6H8O4)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=0 Diff= 8.40D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.261278 -1.339394 -0.109929 2 8 0 0.261356 1.339150 -0.110595 3 6 0 -1.264119 -0.459974 0.433721 4 6 0 1.263979 0.460097 0.434218 5 6 0 -1.023916 0.970972 -0.047693 6 8 0 -1.891366 1.727468 -0.373303 7 6 0 1.024051 -0.971691 -0.044974 8 8 0 1.891368 -1.726526 -0.374776 9 6 0 2.618344 1.001617 0.033637 10 1 0 2.727971 2.019760 0.413839 11 1 0 3.404528 0.374704 0.459338 12 1 0 2.723033 1.008404 -1.054098 13 6 0 -2.618396 -1.001942 0.033480 14 1 0 -2.728084 -2.019643 0.414841 15 1 0 -3.404684 -0.374548 0.458279 16 1 0 -2.722841 -1.009980 -1.054269 17 1 0 1.161896 0.464144 1.528510 18 1 0 -1.162126 -0.462888 1.528037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1916501 1.2033863 0.8200296 Leave Link 202 at Sat Feb 14 03:29:05 2015, MaxMem= 5426380800 cpu: 0.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 188 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 188 basis functions, 344 primitive gaussians, 198 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 564.2696178311 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F R6Disp: Dispersion energy = -0.0095698256 Hartrees. Nuclear repulsion after empirical dispersion term = 564.2600480055 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.750 1.100 -0.261278 -1.339394 -0.109929 2 O 2 1.750 1.100 0.261356 1.339150 -0.110595 3 C 3 1.926 1.100 -1.264119 -0.459974 0.433721 4 C 4 1.926 1.100 1.263979 0.460097 0.434218 5 C 5 1.926 1.100 -1.023916 0.970972 -0.047693 6 O 6 1.750 1.100 -1.891366 1.727468 -0.373303 7 C 7 1.926 1.100 1.024051 -0.971691 -0.044974 8 O 8 1.750 1.100 1.891368 -1.726526 -0.374776 9 C 9 1.926 1.100 2.618344 1.001617 0.033637 10 H 10 1.443 1.100 2.727971 2.019760 0.413839 11 H 11 1.443 1.100 3.404528 0.374704 0.459338 12 H 12 1.443 1.100 2.723033 1.008404 -1.054098 13 C 13 1.926 1.100 -2.618396 -1.001942 0.033480 14 H 14 1.443 1.100 -2.728084 -2.019643 0.414841 15 H 15 1.443 1.100 -3.404684 -0.374548 0.458279 16 H 16 1.443 1.100 -2.722841 -1.009980 -1.054269 17 H 17 1.443 1.100 1.161896 0.464144 1.528510 18 H 18 1.443 1.100 -1.162126 -0.462888 1.528037 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 18 GePol: Total number of spheres = 18 GePol: Number of exposed spheres = 18 (100.00%) GePol: Number of points = 1510 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.30D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 106 GePol: Fraction of low-weight points (<1% of avg) = 7.02% GePol: Cavity surface area = 196.600 Ang**2 GePol: Cavity volume = 193.928 Ang**3 Leave Link 301 at Sat Feb 14 03:29:06 2015, MaxMem= 5426380800 cpu: 3.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 1142 NPtTot= 145220 NUsed= 153461 NTot= 153493 NSgBfM= 198 198 198 198 198 NAtAll= 18 18. Leave Link 302 at Sat Feb 14 03:29:07 2015, MaxMem= 5426380800 cpu: 6.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 14 03:29:07 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l401.exe) Initial guess read from the read-write file. 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -513.111353134624 Leave Link 401 at Sat Feb 14 03:29:09 2015, MaxMem= 5426380800 cpu: 12.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 153286 words used for storage of precomputed grid. IEnd= 292896 IEndB= 292896 NGot= 5426380800 MDV= 5426143947 LenX= 5426143947 LenY= 5426104302 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -534.299705677617 DIIS: error= 1.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.299705677617 IErMin= 1 ErrMin= 1.27D-03 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 4.27D-04 BMatP= 4.27D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.425 Goal= None Shift= 0.000 GapD= 0.425 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.38D-04 MaxDP=2.76D-03 OVMax= 4.38D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.76D-05 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300325223518 Delta-E= -0.000619545901 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.300325223518 IErMin= 2 ErrMin= 2.79D-04 ErrMax= 2.79D-04 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 4.27D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 Coeff-Com: -0.139D+00 0.114D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.139D+00 0.114D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=4.06D-05 MaxDP=7.99D-04 DE=-6.20D-04 OVMax= 1.53D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.98D-05 CP: 1.00D+00 1.21D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300361189358 Delta-E= -0.000035965840 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.300361189358 IErMin= 3 ErrMin= 1.18D-04 ErrMax= 1.18D-04 EMaxC= 1.00D-01 BMatC= 3.21D-06 BMatP= 1.92D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: -0.620D-01 0.313D+00 0.749D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.619D-01 0.313D+00 0.749D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=2.27D-04 DE=-3.60D-05 OVMax= 5.99D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.56D-06 CP: 1.00D+00 1.25D+00 9.63D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300363865878 Delta-E= -0.000002676520 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.300363865878 IErMin= 4 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 3.21D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.159D-01 0.298D-01 0.396D+00 0.590D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.159D-01 0.298D-01 0.396D+00 0.590D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=5.38D-06 MaxDP=1.32D-04 DE=-2.68D-06 OVMax= 2.79D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.93D-06 CP: 1.00D+00 1.26D+00 1.06D+00 8.45D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300364934566 Delta-E= -0.000001068688 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -534.300364934566 IErMin= 5 ErrMin= 2.25D-05 ErrMax= 2.25D-05 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D-02-0.473D-01 0.405D-01 0.248D+00 0.754D+00 Coeff: 0.432D-02-0.473D-01 0.405D-01 0.248D+00 0.754D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=5.46D-05 DE=-1.07D-06 OVMax= 1.90D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 1.00D+00 1.26D+00 1.11D+00 9.51D-01 9.73D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300365095417 Delta-E= -0.000000160851 Rises=F Damp=F DIIS: error= 9.71D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -534.300365095417 IErMin= 6 ErrMin= 9.71D-06 ErrMax= 9.71D-06 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-02-0.201D-01-0.406D-01-0.134D-03 0.238D+00 0.819D+00 Coeff: 0.354D-02-0.201D-01-0.406D-01-0.134D-03 0.238D+00 0.819D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=9.83D-07 MaxDP=1.87D-05 DE=-1.61D-07 OVMax= 8.81D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.11D-07 CP: 1.00D+00 1.26D+00 1.12D+00 9.93D-01 1.09D+00 CP: 1.18D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300365121522 Delta-E= -0.000000026105 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -534.300365121522 IErMin= 7 ErrMin= 2.56D-06 ErrMax= 2.56D-06 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-03 0.470D-02-0.116D-01-0.369D-01-0.699D-01 0.115D+00 Coeff-Com: 0.999D+00 Coeff: -0.129D-03 0.470D-02-0.116D-01-0.369D-01-0.699D-01 0.115D+00 Coeff: 0.999D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=4.86D-07 MaxDP=8.85D-06 DE=-2.61D-08 OVMax= 4.89D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 1.00D+00 1.26D+00 1.12D+00 1.00D+00 1.14D+00 CP: 1.40D+00 1.28D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300365125776 Delta-E= -0.000000004254 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -534.300365125776 IErMin= 8 ErrMin= 1.26D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 3.80D-10 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-03 0.466D-02-0.785D-03-0.173D-01-0.590D-01-0.443D-01 Coeff-Com: 0.446D+00 0.671D+00 Coeff: -0.495D-03 0.466D-02-0.785D-03-0.173D-01-0.590D-01-0.443D-01 Coeff: 0.446D+00 0.671D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=2.75D-06 DE=-4.25D-09 OVMax= 1.29D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.70D-08 CP: 1.00D+00 1.26D+00 1.12D+00 1.01D+00 1.15D+00 CP: 1.45D+00 1.42D+00 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300365126391 Delta-E= -0.000000000615 Rises=F Damp=F DIIS: error= 5.26D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -534.300365126391 IErMin= 9 ErrMin= 5.26D-07 ErrMax= 5.26D-07 EMaxC= 1.00D-01 BMatC= 4.29D-11 BMatP= 3.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-03 0.263D-03 0.142D-02 0.225D-02 0.886D-03-0.292D-01 Coeff-Com: -0.102D+00 0.184D+00 0.942D+00 Coeff: -0.100D-03 0.263D-03 0.142D-02 0.225D-02 0.886D-03-0.292D-01 Coeff: -0.102D+00 0.184D+00 0.942D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=8.08D-08 MaxDP=1.50D-06 DE=-6.15D-10 OVMax= 7.83D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 1.00D+00 1.26D+00 1.12D+00 1.01D+00 1.15D+00 CP: 1.48D+00 1.49D+00 1.23D+00 1.19D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300365126507 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -534.300365126507 IErMin=10 ErrMin= 1.76D-07 ErrMax= 1.76D-07 EMaxC= 1.00D-01 BMatC= 4.17D-12 BMatP= 4.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-04-0.398D-03 0.252D-03 0.209D-02 0.690D-02-0.686D-03 Coeff-Com: -0.740D-01-0.349D-01 0.203D+00 0.898D+00 Coeff: 0.261D-04-0.398D-03 0.252D-03 0.209D-02 0.690D-02-0.686D-03 Coeff: -0.740D-01-0.349D-01 0.203D+00 0.898D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=4.79D-07 DE=-1.16D-10 OVMax= 2.24D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.92D-09 CP: 1.00D+00 1.26D+00 1.12D+00 1.01D+00 1.16D+00 CP: 1.49D+00 1.51D+00 1.30D+00 1.35D+00 1.18D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300365126516 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 7.06D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -534.300365126516 IErMin=11 ErrMin= 7.06D-08 ErrMax= 7.06D-08 EMaxC= 1.00D-01 BMatC= 1.41D-12 BMatP= 4.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-04-0.223D-03-0.764D-04 0.748D-03 0.333D-02 0.378D-02 Coeff-Com: -0.234D-01-0.434D-01-0.249D-01 0.441D+00 0.643D+00 Coeff: 0.256D-04-0.223D-03-0.764D-04 0.748D-03 0.333D-02 0.378D-02 Coeff: -0.234D-01-0.434D-01-0.249D-01 0.441D+00 0.643D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=7.84D-09 MaxDP=1.41D-07 DE=-8.41D-12 OVMax= 5.45D-07 Error on total polarization charges = 0.00474 SCF Done: E(RwB97XD) = -534.300365127 A.U. after 11 cycles Convg = 0.7836D-08 -V/T = 2.0042 KE= 5.320648150428D+02 PE=-2.379508293212D+03 EE= 7.488830650369D+02 Leave Link 502 at Sat Feb 14 03:29:26 2015, MaxMem= 5426380800 cpu: 189.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 215 Leave Link 701 at Sat Feb 14 03:29:27 2015, MaxMem= 5426380800 cpu: 14.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 14 03:29:28 2015, MaxMem= 5426380800 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 14 03:29:32 2015, MaxMem= 5426380800 cpu: 44.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l716.exe) Dipole =-3.72539095D-04-1.17419805D-03 1.39717416D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001474452 -0.000112779 0.001079256 2 8 0.001522756 -0.000071792 0.000840262 3 6 0.000745368 0.000331281 0.001776805 4 6 -0.000712729 -0.000427917 0.002089686 5 6 0.001745283 -0.003459973 -0.003025503 6 8 -0.002910991 0.002381781 0.000529075 7 6 -0.001814783 0.003825129 -0.004127184 8 8 0.002928798 -0.002550030 0.000919218 9 6 -0.000243391 -0.000216040 -0.000084320 10 1 0.000082560 -0.000016596 -0.000061457 11 1 -0.000088766 -0.000005381 -0.000080455 12 1 -0.000006064 -0.000088524 0.000103160 13 6 0.000241754 0.000181518 -0.000074607 14 1 -0.000092168 0.000012976 -0.000064925 15 1 0.000096287 0.000008913 -0.000079017 16 1 0.000004269 0.000078761 0.000100420 17 1 0.000145609 0.000294711 0.000091764 18 1 -0.000169341 -0.000166038 0.000067822 ------------------------------------------------------------------- Cartesian Forces: Max 0.004127184 RMS 0.001395890 Leave Link 716 at Sat Feb 14 03:29:32 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003479203 RMS 0.000672157 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .67216D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.05D-04 DEPred=-5.90D-05 R=-1.79D+00 Trust test=-1.79D+00 RLast= 8.98D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00591 0.00600 0.00866 0.00910 0.01332 Eigenvalues --- 0.01950 0.03918 0.04960 0.05110 0.05267 Eigenvalues --- 0.05710 0.05801 0.05827 0.05894 0.05946 Eigenvalues --- 0.08504 0.08676 0.15476 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.16759 0.16872 Eigenvalues --- 0.18886 0.20862 0.22926 0.24994 0.26339 Eigenvalues --- 0.28650 0.28733 0.31098 0.31483 0.33801 Eigenvalues --- 0.33820 0.34527 0.34540 0.34560 0.34566 Eigenvalues --- 0.34641 0.34649 0.37227 0.39056 0.52129 Eigenvalues --- 0.53237 0.85057 1.03636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.36116908D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.26139 0.73861 Iteration 1 RMS(Cart)= 0.00716161 RMS(Int)= 0.00004568 Iteration 2 RMS(Cart)= 0.00006610 RMS(Int)= 0.00001847 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001847 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.72188 -0.00050 -0.00041 -0.00009 -0.00050 2.72138 R2 2.52934 0.00089 0.00185 0.00011 0.00195 2.53129 R3 2.72200 -0.00055 -0.00054 -0.00004 -0.00058 2.72142 R4 2.52929 0.00094 0.00188 0.00010 0.00199 2.53128 R5 2.88891 -0.00030 -0.00156 -0.00016 -0.00171 2.88720 R6 2.85842 -0.00029 0.00044 -0.00090 -0.00046 2.85796 R7 2.07693 0.00005 -0.00020 0.00013 -0.00007 2.07685 R8 2.88900 -0.00026 -0.00164 -0.00012 -0.00177 2.88723 R9 2.85843 -0.00031 0.00042 -0.00090 -0.00047 2.85796 R10 2.07690 0.00008 -0.00017 0.00011 -0.00006 2.07685 R11 2.26040 0.00347 0.00318 0.00024 0.00342 2.26382 R12 2.26040 0.00348 0.00317 0.00025 0.00342 2.26382 R13 2.06421 -0.00002 -0.00012 0.00005 -0.00008 2.06413 R14 2.06346 -0.00010 -0.00027 -0.00002 -0.00029 2.06317 R15 2.06506 -0.00010 -0.00011 -0.00010 -0.00021 2.06484 R16 2.06420 -0.00001 -0.00012 0.00005 -0.00007 2.06413 R17 2.06346 -0.00011 -0.00027 -0.00001 -0.00029 2.06317 R18 2.06506 -0.00010 -0.00011 -0.00010 -0.00021 2.06484 A1 2.07437 -0.00023 -0.00431 0.00092 -0.00340 2.07097 A2 2.07460 -0.00024 -0.00459 0.00103 -0.00355 2.07105 A3 1.92116 0.00005 -0.00103 0.00031 -0.00071 1.92045 A4 1.88045 0.00002 0.00005 -0.00045 -0.00040 1.88005 A5 1.88555 0.00010 0.00053 0.00118 0.00172 1.88727 A6 1.97439 -0.00052 -0.00173 -0.00101 -0.00273 1.97166 A7 1.87701 0.00036 0.00205 -0.00010 0.00194 1.87895 A8 1.92367 0.00002 0.00019 0.00018 0.00037 1.92404 A9 1.92171 0.00001 -0.00166 0.00060 -0.00107 1.92064 A10 1.88031 0.00013 0.00021 -0.00051 -0.00030 1.88001 A11 1.88567 0.00002 0.00040 0.00123 0.00163 1.88730 A12 1.97447 -0.00063 -0.00182 -0.00096 -0.00277 1.97169 A13 1.87649 0.00049 0.00264 -0.00036 0.00228 1.87877 A14 1.92360 0.00000 0.00028 0.00013 0.00041 1.92401 A15 2.00773 -0.00030 0.00031 -0.00163 -0.00129 2.00644 A16 2.10555 0.00067 -0.00035 0.00253 0.00220 2.10775 A17 2.16973 -0.00034 0.00009 -0.00086 -0.00076 2.16897 A18 2.00778 -0.00030 0.00023 -0.00161 -0.00131 2.00647 A19 2.10547 0.00064 -0.00031 0.00248 0.00227 2.10774 A20 2.16958 -0.00029 0.00020 -0.00092 -0.00062 2.16896 A21 1.90855 0.00017 0.00164 -0.00006 0.00158 1.91014 A22 1.91334 -0.00005 0.00000 -0.00042 -0.00042 1.91291 A23 1.93008 -0.00007 -0.00097 0.00019 -0.00078 1.92931 A24 1.90412 -0.00001 0.00051 -0.00008 0.00043 1.90454 A25 1.90822 -0.00002 -0.00020 0.00011 -0.00009 1.90813 A26 1.89932 -0.00001 -0.00097 0.00026 -0.00072 1.89861 A27 1.90853 0.00018 0.00168 -0.00008 0.00160 1.91013 A28 1.91336 -0.00007 -0.00003 -0.00041 -0.00044 1.91292 A29 1.93007 -0.00007 -0.00096 0.00019 -0.00077 1.92930 A30 1.90412 -0.00001 0.00051 -0.00008 0.00042 1.90454 A31 1.90823 -0.00003 -0.00022 0.00012 -0.00010 1.90813 A32 1.89932 0.00000 -0.00097 0.00025 -0.00071 1.89860 D1 0.82473 0.00036 -0.00199 0.00135 -0.00065 0.82409 D2 2.98501 -0.00024 -0.00473 0.00001 -0.00473 2.98028 D3 -1.22013 -0.00015 -0.00419 0.00062 -0.00358 -1.22371 D4 -0.14638 0.00062 0.01746 -0.00072 0.01676 -0.12962 D5 3.02275 -0.00107 -0.01773 0.00112 -0.01665 3.00609 D6 0.82248 0.00049 0.00061 0.00021 0.00081 0.82330 D7 2.98311 -0.00021 -0.00254 -0.00094 -0.00348 2.97963 D8 -1.22214 -0.00012 -0.00187 -0.00040 -0.00227 -1.22441 D9 -0.14405 0.00049 0.01476 0.00047 0.01524 -0.12881 D10 3.01732 -0.00087 -0.01147 -0.00164 -0.01315 3.00417 D11 -0.67645 -0.00100 -0.01670 -0.00052 -0.01722 -0.69367 D12 2.44455 0.00042 0.01063 0.00171 0.01233 2.45688 D13 -2.78108 -0.00071 -0.01487 0.00051 -0.01436 -2.79544 D14 0.33991 0.00072 0.01246 0.00275 0.01520 0.35511 D15 1.37372 -0.00065 -0.01544 0.00100 -0.01444 1.35929 D16 -1.78847 0.00077 0.01189 0.00324 0.01512 -1.77335 D17 1.02286 0.00012 0.00250 -0.00017 0.00233 1.02518 D18 3.10965 0.00018 0.00412 -0.00057 0.00355 3.11321 D19 -1.07931 0.00009 0.00230 -0.00040 0.00191 -1.07741 D20 -3.13270 -0.00014 0.00013 -0.00074 -0.00060 -3.13331 D21 -1.04591 -0.00009 0.00176 -0.00113 0.00062 -1.04528 D22 1.04831 -0.00017 -0.00006 -0.00096 -0.00102 1.04729 D23 -1.03069 -0.00001 0.00173 -0.00143 0.00030 -1.03039 D24 1.05611 0.00004 0.00335 -0.00182 0.00152 1.05763 D25 -3.13286 -0.00005 0.00153 -0.00165 -0.00012 -3.13298 D26 -0.67430 -0.00112 -0.01919 0.00056 -0.01862 -0.69292 D27 2.43861 0.00065 0.01747 -0.00129 0.01617 2.45478 D28 -2.77920 -0.00086 -0.01705 0.00144 -0.01560 -2.79480 D29 0.33371 0.00091 0.01961 -0.00041 0.01919 0.35290 D30 1.37602 -0.00081 -0.01810 0.00215 -0.01594 1.36008 D31 -1.79426 0.00097 0.01856 0.00030 0.01885 -1.77541 D32 1.02271 0.00012 0.00267 -0.00026 0.00241 1.02512 D33 3.10951 0.00017 0.00430 -0.00066 0.00364 3.11315 D34 -1.07946 0.00009 0.00248 -0.00049 0.00199 -1.07747 D35 -3.13221 -0.00018 -0.00044 -0.00048 -0.00093 -3.13313 D36 -1.04541 -0.00013 0.00118 -0.00088 0.00030 -1.04511 D37 1.04880 -0.00022 -0.00063 -0.00071 -0.00134 1.04746 D38 -1.03086 0.00002 0.00192 -0.00151 0.00040 -1.03045 D39 1.05594 0.00008 0.00354 -0.00191 0.00163 1.05757 D40 -3.13303 -0.00001 0.00172 -0.00173 -0.00001 -3.13304 Item Value Threshold Converged? Maximum Force 0.003479 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.027672 0.001800 NO RMS Displacement 0.007169 0.001200 NO Predicted change in Energy=-1.259824D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 14 03:29:33 2015, MaxMem= 5426380800 cpu: 6.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.258945 -1.341665 -0.110511 2 8 0 0.258945 1.341620 -0.110500 3 6 0 -1.259639 -0.461630 0.435392 4 6 0 1.259682 0.461592 0.435397 5 6 0 -1.025636 0.965905 -0.056228 6 8 0 -1.899387 1.723438 -0.368980 7 6 0 1.025668 -0.966130 -0.055713 8 8 0 1.899308 -1.723027 -0.370320 9 6 0 2.614925 1.006078 0.042833 10 1 0 2.724269 2.022053 0.428756 11 1 0 3.399505 0.376140 0.466631 12 1 0 2.722771 1.018669 -1.044428 13 6 0 -2.614929 -1.006186 0.043096 14 1 0 -2.724216 -2.022090 0.429220 15 1 0 -3.399463 -0.376176 0.466873 16 1 0 -2.722905 -1.018973 -1.044149 17 1 0 1.153216 0.459293 1.529244 18 1 0 -1.152981 -0.459173 1.529226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.732806 0.000000 3 C 1.440091 2.419878 0.000000 4 C 2.419913 1.440114 2.683155 0.000000 5 C 2.432209 1.339498 1.527843 2.391381 0.000000 6 O 3.486074 2.207033 2.414708 3.495568 1.197962 7 C 1.339500 2.432402 2.391304 1.527856 2.817908 8 O 2.207033 3.485737 3.495603 2.414718 3.985512 9 C 3.714100 2.384689 4.161793 1.512367 3.642130 10 H 4.528242 2.613735 4.694705 2.140116 3.925869 11 H 4.082671 3.335918 4.733969 2.141756 4.494783 12 H 3.915866 2.654611 4.498972 2.154262 3.876839 13 C 2.384702 3.714153 1.512365 4.161836 2.534731 14 H 2.613781 4.528255 2.140107 4.694695 3.471160 15 H 3.335925 4.082662 2.141761 4.733971 2.776665 16 H 2.654602 3.916061 2.154257 4.499126 2.792213 17 H 2.815394 2.065668 2.804725 1.099019 2.741855 18 H 2.065631 2.815154 1.099024 2.804499 2.135586 6 7 8 9 10 6 O 0.000000 7 C 3.985958 0.000000 8 O 5.129153 1.197964 0.000000 9 C 4.589468 2.534769 2.851459 0.000000 10 H 4.701463 3.471195 3.917232 1.092290 0.000000 11 H 5.530978 2.776623 2.712486 1.091784 1.779440 12 H 4.724117 2.792336 2.940988 1.092669 1.782429 13 C 2.851780 3.642158 4.589456 5.603622 6.150285 14 H 3.917454 3.925792 4.701667 6.150246 6.785358 15 H 2.712426 4.494767 5.530992 6.185734 6.576705 16 H 2.941913 3.877061 4.723832 5.811609 6.410070 17 H 3.810473 2.135460 2.987896 2.155223 2.474167 18 H 2.987323 2.741450 3.810784 4.307371 4.732926 11 12 13 14 15 11 H 0.000000 12 H 1.775982 0.000000 13 C 6.185760 5.811522 0.000000 14 H 6.576691 6.409955 1.092290 0.000000 15 H 6.840464 6.458434 1.091785 1.779441 0.000000 16 H 6.458537 5.814411 1.092669 1.782432 1.775981 17 H 2.486338 3.065973 4.307572 4.733054 4.749055 18 H 4.748893 4.881513 2.155248 2.474167 2.486395 16 17 18 16 H 0.000000 17 H 4.881797 0.000000 18 H 3.065990 2.482363 0.000000 Stoichiometry C6H8O4 Framework group C1[X(C6H8O4)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.23D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.259318 -1.341599 -0.112453 2 8 0 0.259318 1.341542 -0.112441 3 6 0 -1.259767 -0.461286 0.433451 4 6 0 1.259810 0.461236 0.433455 5 6 0 -1.025367 0.966184 -0.058169 6 8 0 -1.898908 1.723960 -0.370921 7 6 0 1.025400 -0.966421 -0.057655 8 8 0 1.898829 -1.723561 -0.372262 9 6 0 2.615205 1.005345 0.040892 10 1 0 2.724832 2.021290 0.426815 11 1 0 3.399610 0.375189 0.464690 12 1 0 2.723055 1.017906 -1.046369 13 6 0 -2.615208 -1.005465 0.041155 14 1 0 -2.724778 -2.021339 0.427278 15 1 0 -3.399567 -0.375237 0.464932 16 1 0 -2.723188 -1.018222 -1.046091 17 1 0 1.153344 0.458967 1.527303 18 1 0 -1.153109 -0.458858 1.527284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1932938 1.2030186 0.8200351 Leave Link 202 at Sat Feb 14 03:29:34 2015, MaxMem= 5426380800 cpu: 0.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 188 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 188 basis functions, 344 primitive gaussians, 198 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 564.2611954820 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F R6Disp: Dispersion energy = -0.0095718312 Hartrees. Nuclear repulsion after empirical dispersion term = 564.2516236508 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.750 1.100 -0.259318 -1.341599 -0.112453 2 O 2 1.750 1.100 0.259318 1.341542 -0.112441 3 C 3 1.925 1.100 -1.259767 -0.461286 0.433451 4 C 4 1.925 1.100 1.259810 0.461236 0.433455 5 C 5 1.925 1.100 -1.025367 0.966184 -0.058169 6 O 6 1.750 1.100 -1.898908 1.723960 -0.370921 7 C 7 1.925 1.100 1.025400 -0.966421 -0.057655 8 O 8 1.750 1.100 1.898829 -1.723561 -0.372262 9 C 9 1.925 1.100 2.615205 1.005345 0.040892 10 H 10 1.443 1.100 2.724832 2.021290 0.426815 11 H 11 1.443 1.100 3.399610 0.375189 0.464690 12 H 12 1.443 1.100 2.723055 1.017906 -1.046369 13 C 13 1.925 1.100 -2.615208 -1.005465 0.041155 14 H 14 1.443 1.100 -2.724778 -2.021339 0.427278 15 H 15 1.443 1.100 -3.399567 -0.375237 0.464932 16 H 16 1.443 1.100 -2.723188 -1.018222 -1.046091 17 H 17 1.443 1.100 1.153344 0.458967 1.527303 18 H 18 1.443 1.100 -1.153109 -0.458858 1.527284 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 18 GePol: Total number of spheres = 18 GePol: Number of exposed spheres = 18 (100.00%) GePol: Number of points = 1518 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.14D-07 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 110 GePol: Fraction of low-weight points (<1% of avg) = 7.25% GePol: Cavity surface area = 196.547 Ang**2 GePol: Cavity volume = 193.953 Ang**3 Leave Link 301 at Sat Feb 14 03:29:34 2015, MaxMem= 5426380800 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 1142 NPtTot= 145220 NUsed= 153461 NTot= 153493 NSgBfM= 198 198 198 198 198 NAtAll= 18 18. Leave Link 302 at Sat Feb 14 03:29:34 2015, MaxMem= 5426380800 cpu: 3.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 14 03:29:35 2015, MaxMem= 5426380800 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l401.exe) Initial guess read from the read-write file. 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -513.112351174063 Leave Link 401 at Sat Feb 14 03:29:36 2015, MaxMem= 5426380800 cpu: 12.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 153286 words used for storage of precomputed grid. IEnd= 292896 IEndB= 292896 NGot= 5426380800 MDV= 5426143947 LenX= 5426143947 LenY= 5426104302 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -534.300117130567 DIIS: error= 9.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.300117130567 IErMin= 1 ErrMin= 9.97D-04 ErrMax= 9.97D-04 EMaxC= 1.00D-01 BMatC= 2.46D-04 BMatP= 2.46D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=1.96D-03 OVMax= 3.32D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.30D-05 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300466941296 Delta-E= -0.000349810729 Rises=F Damp=F DIIS: error= 2.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.300466941296 IErMin= 2 ErrMin= 2.05D-04 ErrMax= 2.05D-04 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 2.46D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03 Coeff-Com: -0.137D+00 0.114D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.137D+00 0.114D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=3.03D-05 MaxDP=5.68D-04 DE=-3.50D-04 OVMax= 1.14D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 1.00D+00 1.22D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300486964795 Delta-E= -0.000020023500 Rises=F Damp=F DIIS: error= 6.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.300486964795 IErMin= 3 ErrMin= 6.26D-05 ErrMax= 6.26D-05 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 1.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-01 0.271D+00 0.785D+00 Coeff: -0.562D-01 0.271D+00 0.785D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=8.15D-06 MaxDP=1.65D-04 DE=-2.00D-05 OVMax= 3.92D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.12D-06 CP: 1.00D+00 1.25D+00 9.89D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300488423706 Delta-E= -0.000001458910 Rises=F Damp=F DIIS: error= 5.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.300488423706 IErMin= 4 ErrMin= 5.93D-05 ErrMax= 5.93D-05 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.392D-02 0.332D+00 0.674D+00 Coeff: -0.101D-01 0.392D-02 0.332D+00 0.674D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=3.56D-06 MaxDP=6.92D-05 DE=-1.46D-06 OVMax= 2.00D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.95D-06 CP: 1.00D+00 1.26D+00 1.09D+00 9.19D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300488781629 Delta-E= -0.000000357923 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -534.300488781629 IErMin= 5 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D-01 BMatC= 7.75D-08 BMatP= 3.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-02-0.448D-01 0.450D-01 0.341D+00 0.655D+00 Coeff: 0.390D-02-0.448D-01 0.450D-01 0.341D+00 0.655D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=3.34D-05 DE=-3.58D-07 OVMax= 1.28D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.63D-07 CP: 1.00D+00 1.26D+00 1.12D+00 1.03D+00 8.93D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300488865066 Delta-E= -0.000000083437 Rises=F Damp=F DIIS: error= 9.66D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -534.300488865066 IErMin= 6 ErrMin= 9.66D-06 ErrMax= 9.66D-06 EMaxC= 1.00D-01 BMatC= 8.56D-09 BMatP= 7.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-02-0.198D-01-0.438D-01 0.147D-01 0.257D+00 0.789D+00 Coeff: 0.348D-02-0.198D-01-0.438D-01 0.147D-01 0.257D+00 0.789D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=7.58D-07 MaxDP=1.43D-05 DE=-8.34D-08 OVMax= 6.57D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.06D-07 CP: 1.00D+00 1.26D+00 1.14D+00 1.08D+00 1.04D+00 CP: 1.16D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300488881343 Delta-E= -0.000000016277 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -534.300488881343 IErMin= 7 ErrMin= 2.11D-06 ErrMax= 2.11D-06 EMaxC= 1.00D-01 BMatC= 7.10D-10 BMatP= 8.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-04 0.436D-02-0.134D-01-0.481D-01-0.512D-01 0.116D+00 Coeff-Com: 0.993D+00 Coeff: -0.585D-04 0.436D-02-0.134D-01-0.481D-01-0.512D-01 0.116D+00 Coeff: 0.993D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=3.72D-07 MaxDP=6.51D-06 DE=-1.63D-08 OVMax= 3.81D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 1.00D+00 1.26D+00 1.14D+00 1.09D+00 1.10D+00 CP: 1.37D+00 1.28D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300488883861 Delta-E= -0.000000002518 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -534.300488883861 IErMin= 8 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 7.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-03 0.479D-02-0.847D-03-0.250D-01-0.563D-01-0.491D-01 Coeff-Com: 0.459D+00 0.667D+00 Coeff: -0.503D-03 0.479D-02-0.847D-03-0.250D-01-0.563D-01-0.491D-01 Coeff: 0.459D+00 0.667D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.13D-06 DE=-2.52D-09 OVMax= 1.03D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.35D-08 CP: 1.00D+00 1.26D+00 1.14D+00 1.10D+00 1.11D+00 CP: 1.44D+00 1.43D+00 9.92D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300488884259 Delta-E= -0.000000000398 Rises=F Damp=F DIIS: error= 4.07D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -534.300488884259 IErMin= 9 ErrMin= 4.07D-07 ErrMax= 4.07D-07 EMaxC= 1.00D-01 BMatC= 2.29D-11 BMatP= 2.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.957D-04 0.235D-03 0.151D-02 0.282D-02-0.127D-03-0.275D-01 Coeff-Com: -0.101D+00 0.158D+00 0.966D+00 Coeff: -0.957D-04 0.235D-03 0.151D-02 0.282D-02-0.127D-03-0.275D-01 Coeff: -0.101D+00 0.158D+00 0.966D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=6.18D-08 MaxDP=1.08D-06 DE=-3.98D-10 OVMax= 6.03D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 1.00D+00 1.26D+00 1.14D+00 1.10D+00 1.11D+00 CP: 1.47D+00 1.51D+00 1.20D+00 1.21D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300488884330 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -534.300488884330 IErMin=10 ErrMin= 1.42D-07 ErrMax= 1.42D-07 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 2.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-04-0.430D-03 0.135D-03 0.277D-02 0.652D-02 0.229D-02 Coeff-Com: -0.667D-01-0.530D-01 0.127D+00 0.981D+00 Coeff: 0.350D-04-0.430D-03 0.135D-03 0.277D-02 0.652D-02 0.229D-02 Coeff: -0.667D-01-0.530D-01 0.127D+00 0.981D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=3.63D-07 DE=-7.05D-11 OVMax= 1.69D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.97D-09 CP: 1.00D+00 1.26D+00 1.14D+00 1.10D+00 1.12D+00 CP: 1.47D+00 1.52D+00 1.27D+00 1.37D+00 1.22D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300488884333 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.17D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -534.300488884333 IErMin=11 ErrMin= 4.17D-08 ErrMax= 4.17D-08 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 1.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-04-0.108D-03-0.129D-03 0.363D-03 0.143D-02 0.360D-02 Coeff-Com: -0.462D-02-0.288D-01-0.639D-01 0.201D+00 0.891D+00 Coeff: 0.166D-04-0.108D-03-0.129D-03 0.363D-03 0.143D-02 0.360D-02 Coeff: -0.462D-02-0.288D-01-0.639D-01 0.201D+00 0.891D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=4.92D-09 MaxDP=9.00D-08 DE=-3.87D-12 OVMax= 3.33D-07 Error on total polarization charges = 0.00473 SCF Done: E(RwB97XD) = -534.300488884 A.U. after 11 cycles Convg = 0.4916D-08 -V/T = 2.0042 KE= 5.320519899562D+02 PE=-2.379471219474D+03 EE= 7.488671169828D+02 Leave Link 502 at Sat Feb 14 03:29:53 2015, MaxMem= 5426380800 cpu: 188.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 217 Leave Link 701 at Sat Feb 14 03:29:54 2015, MaxMem= 5426380800 cpu: 14.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 14 03:29:55 2015, MaxMem= 5426380800 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 14 03:29:59 2015, MaxMem= 5426380800 cpu: 44.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l716.exe) Dipole =-6.79209644D-06-5.35247163D-04 1.38262366D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000012053 0.000034924 0.000081661 2 8 0.000006773 -0.000099411 -0.000005176 3 6 0.000032905 -0.000140009 -0.000089420 4 6 -0.000023266 0.000103933 0.000022853 5 6 0.000189654 0.000110659 0.000227526 6 8 -0.000041290 0.000041546 -0.000099267 7 6 -0.000208109 0.000013807 -0.000167999 8 8 0.000041460 -0.000093751 0.000045485 9 6 -0.000033354 -0.000006333 -0.000023118 10 1 0.000043282 -0.000002163 -0.000011136 11 1 0.000005117 0.000000623 0.000009123 12 1 0.000012407 -0.000019410 0.000017631 13 6 0.000032128 -0.000005343 -0.000018003 14 1 -0.000046680 0.000000923 -0.000012539 15 1 -0.000002773 0.000000244 0.000009584 16 1 -0.000012667 0.000016345 0.000016994 17 1 -0.000018015 0.000006640 0.000002853 18 1 0.000010375 0.000036774 -0.000007053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227526 RMS 0.000070339 Leave Link 716 at Sat Feb 14 03:29:59 2015, MaxMem= 5426380800 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000126685 RMS 0.000036458 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36458D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.24D-04 DEPred=-1.26D-04 R= 9.82D-01 SS= 1.41D+00 RLast= 6.59D-02 DXNew= 2.5227D-01 1.9765D-01 Trust test= 9.82D-01 RLast= 6.59D-02 DXMaxT set to 1.98D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00591 0.00600 0.00918 0.00927 0.01344 Eigenvalues --- 0.01946 0.04334 0.04985 0.05119 0.05381 Eigenvalues --- 0.05794 0.05822 0.05831 0.05900 0.05940 Eigenvalues --- 0.08499 0.08718 0.15968 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16018 0.16738 0.17219 Eigenvalues --- 0.19582 0.20848 0.23561 0.24999 0.25857 Eigenvalues --- 0.28719 0.29474 0.31097 0.31634 0.33815 Eigenvalues --- 0.33820 0.34527 0.34529 0.34562 0.34566 Eigenvalues --- 0.34649 0.34650 0.37253 0.38915 0.52101 Eigenvalues --- 0.56247 0.99096 1.03636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.38773276D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80419 0.04850 0.14730 Iteration 1 RMS(Cart)= 0.00091250 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.72138 -0.00011 0.00002 -0.00021 -0.00019 2.72118 R2 2.53129 -0.00010 -0.00001 -0.00014 -0.00015 2.53113 R3 2.72142 -0.00013 0.00000 -0.00033 -0.00032 2.72110 R4 2.53128 -0.00009 -0.00001 -0.00013 -0.00014 2.53114 R5 2.88720 0.00009 0.00002 0.00031 0.00033 2.88754 R6 2.85796 0.00002 0.00018 -0.00018 0.00000 2.85795 R7 2.07685 -0.00001 -0.00003 0.00002 0.00000 2.07685 R8 2.88723 0.00011 0.00002 0.00024 0.00026 2.88749 R9 2.85796 0.00002 0.00018 -0.00020 -0.00002 2.85794 R10 2.07685 0.00000 -0.00002 0.00005 0.00002 2.07687 R11 2.26382 0.00008 -0.00004 0.00009 0.00006 2.26388 R12 2.26382 0.00008 -0.00004 0.00009 0.00005 2.26388 R13 2.06413 0.00001 -0.00001 0.00004 0.00003 2.06416 R14 2.06317 0.00000 0.00000 -0.00001 -0.00001 2.06316 R15 2.06484 -0.00002 0.00002 -0.00007 -0.00005 2.06480 R16 2.06413 0.00001 -0.00001 0.00004 0.00003 2.06416 R17 2.06317 -0.00001 0.00000 -0.00001 -0.00001 2.06316 R18 2.06484 -0.00002 0.00002 -0.00006 -0.00005 2.06480 A1 2.07097 -0.00001 -0.00019 0.00045 0.00026 2.07123 A2 2.07105 -0.00002 -0.00022 0.00021 -0.00001 2.07104 A3 1.92045 0.00001 -0.00007 0.00045 0.00039 1.92084 A4 1.88005 -0.00004 0.00009 -0.00027 -0.00019 1.87986 A5 1.88727 0.00001 -0.00023 0.00023 0.00000 1.88726 A6 1.97166 0.00005 0.00019 -0.00008 0.00011 1.97177 A7 1.87895 -0.00004 0.00003 -0.00040 -0.00037 1.87858 A8 1.92404 0.00001 -0.00003 0.00011 0.00007 1.92411 A9 1.92064 -0.00001 -0.00012 -0.00011 -0.00023 1.92041 A10 1.88001 0.00000 0.00010 -0.00015 -0.00005 1.87996 A11 1.88730 -0.00001 -0.00024 0.00013 -0.00011 1.88719 A12 1.97169 0.00001 0.00018 -0.00017 0.00002 1.97171 A13 1.87877 0.00000 0.00008 0.00012 0.00020 1.87897 A14 1.92401 0.00001 -0.00002 0.00020 0.00017 1.92418 A15 2.00644 0.00003 0.00031 -0.00023 0.00009 2.00653 A16 2.10775 -0.00002 -0.00050 0.00055 0.00006 2.10780 A17 2.16897 0.00000 0.00017 -0.00029 -0.00012 2.16885 A18 2.00647 0.00003 0.00030 -0.00032 -0.00001 2.00646 A19 2.10774 -0.00003 -0.00051 0.00055 0.00005 2.10779 A20 2.16896 0.00000 0.00016 -0.00024 -0.00007 2.16889 A21 1.91014 0.00005 0.00002 0.00022 0.00024 1.91038 A22 1.91291 0.00000 0.00008 -0.00011 -0.00003 1.91288 A23 1.92931 0.00000 -0.00004 0.00007 0.00003 1.92934 A24 1.90454 -0.00003 0.00002 -0.00019 -0.00017 1.90437 A25 1.90813 -0.00002 -0.00002 -0.00004 -0.00006 1.90807 A26 1.89861 0.00000 -0.00005 0.00003 -0.00002 1.89859 A27 1.91013 0.00005 0.00002 0.00025 0.00027 1.91040 A28 1.91292 0.00000 0.00008 -0.00013 -0.00005 1.91287 A29 1.92930 0.00000 -0.00004 0.00008 0.00004 1.92934 A30 1.90454 -0.00003 0.00002 -0.00019 -0.00017 1.90437 A31 1.90813 -0.00002 -0.00002 -0.00005 -0.00008 1.90806 A32 1.89860 0.00000 -0.00005 0.00004 -0.00001 1.89859 D1 0.82409 -0.00005 -0.00027 -0.00107 -0.00134 0.82274 D2 2.98028 -0.00001 -0.00002 -0.00107 -0.00109 2.97920 D3 -1.22371 -0.00001 -0.00013 -0.00097 -0.00110 -1.22482 D4 -0.12962 0.00000 0.00020 0.00054 0.00074 -0.12888 D5 3.00609 -0.00005 -0.00028 -0.00286 -0.00313 3.00296 D6 0.82330 0.00000 -0.00004 0.00123 0.00119 0.82449 D7 2.97963 0.00000 0.00018 0.00086 0.00104 2.98066 D8 -1.22441 0.00000 0.00007 0.00108 0.00115 -1.22326 D9 -0.12881 -0.00005 -0.00004 -0.00184 -0.00188 -0.13069 D10 3.00417 0.00002 0.00029 0.00274 0.00303 3.00720 D11 -0.69367 0.00003 0.00004 0.00180 0.00184 -0.69183 D12 2.45688 -0.00004 -0.00029 -0.00297 -0.00327 2.45361 D13 -2.79544 0.00004 -0.00015 0.00188 0.00173 -2.79371 D14 0.35511 -0.00003 -0.00049 -0.00289 -0.00338 0.35173 D15 1.35929 0.00002 -0.00025 0.00208 0.00183 1.36112 D16 -1.77335 -0.00005 -0.00059 -0.00269 -0.00328 -1.77662 D17 1.02518 -0.00001 0.00004 -0.00098 -0.00093 1.02425 D18 3.11321 -0.00001 0.00013 -0.00114 -0.00101 3.11220 D19 -1.07741 -0.00001 0.00009 -0.00112 -0.00104 -1.07844 D20 -3.13331 0.00001 0.00014 -0.00065 -0.00051 -3.13381 D21 -1.04528 0.00000 0.00023 -0.00081 -0.00058 -1.04587 D22 1.04729 0.00000 0.00019 -0.00080 -0.00061 1.04668 D23 -1.03039 -0.00001 0.00029 -0.00115 -0.00086 -1.03125 D24 1.05763 -0.00001 0.00037 -0.00131 -0.00094 1.05669 D25 -3.13298 -0.00001 0.00033 -0.00129 -0.00096 -3.13395 D26 -0.69292 -0.00001 -0.00018 -0.00040 -0.00058 -0.69350 D27 2.45478 0.00004 0.00032 0.00313 0.00345 2.45823 D28 -2.79480 -0.00001 -0.00035 -0.00002 -0.00037 -2.79517 D29 0.35290 0.00004 0.00015 0.00351 0.00366 0.35657 D30 1.36008 -0.00003 -0.00049 -0.00024 -0.00073 1.35935 D31 -1.77541 0.00002 0.00001 0.00329 0.00330 -1.77211 D32 1.02512 -0.00001 0.00006 -0.00081 -0.00075 1.02437 D33 3.11315 -0.00001 0.00014 -0.00097 -0.00083 3.11232 D34 -1.07747 -0.00001 0.00010 -0.00095 -0.00085 -1.07832 D35 -3.13313 -0.00001 0.00009 -0.00116 -0.00107 -3.13420 D36 -1.04511 -0.00001 0.00018 -0.00132 -0.00114 -1.04625 D37 1.04746 -0.00002 0.00014 -0.00130 -0.00117 1.04629 D38 -1.03045 0.00001 0.00030 -0.00098 -0.00068 -1.03113 D39 1.05757 0.00001 0.00039 -0.00114 -0.00076 1.05681 D40 -3.13304 0.00000 0.00035 -0.00113 -0.00078 -3.13382 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003960 0.001800 NO RMS Displacement 0.000912 0.001200 YES Predicted change in Energy=-9.569542D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 14 03:30:01 2015, MaxMem= 5426380800 cpu: 14.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.259072 -1.341557 -0.110317 2 8 0 0.259008 1.341634 -0.110129 3 6 0 -1.259676 -0.461729 0.435817 4 6 0 1.259793 0.461648 0.435295 5 6 0 -1.025588 0.966446 -0.054448 6 8 0 -1.899248 1.723067 -0.369769 7 6 0 1.025482 -0.965989 -0.056350 8 8 0 1.899211 -1.723958 -0.368225 9 6 0 2.614873 1.006256 0.042379 10 1 0 2.724227 2.022492 0.427656 11 1 0 3.399602 0.376768 0.466554 12 1 0 2.722734 1.018209 -1.044862 13 6 0 -2.614842 -1.006082 0.042813 14 1 0 -2.724138 -2.022573 0.427436 15 1 0 -3.399475 -0.376863 0.467563 16 1 0 -2.722924 -1.017323 -1.044414 17 1 0 1.153471 0.459186 1.529168 18 1 0 -1.153250 -0.459894 1.529672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.732750 0.000000 3 C 1.439989 2.420036 0.000000 4 C 2.419956 1.439942 2.683346 0.000000 5 C 2.432601 1.339423 1.528018 2.391158 0.000000 6 O 3.485601 2.207028 2.414819 3.495546 1.197991 7 C 1.339419 2.432181 2.391329 1.527993 2.818013 8 O 2.207019 3.486364 3.495465 2.414823 3.986374 9 C 3.714176 2.384499 4.161959 1.512357 3.641966 10 H 4.528390 2.613443 4.694987 2.140295 3.925401 11 H 4.083052 3.335696 4.734226 2.141721 4.494605 12 H 3.915742 2.654859 4.499135 2.154257 3.877308 13 C 2.384459 3.714051 1.512364 4.161858 2.534966 14 H 2.613334 4.528358 2.140317 4.695010 3.471530 15 H 3.335672 4.083069 2.141716 4.734228 2.777105 16 H 2.654851 3.915288 2.154266 4.498769 2.792189 17 H 2.815291 2.065448 2.804778 1.099031 2.741068 18 H 2.065538 2.815835 1.099022 2.805294 2.135458 6 7 8 9 10 6 O 0.000000 7 C 3.985386 0.000000 8 O 5.129354 1.197992 0.000000 9 C 4.589223 2.534889 2.852163 0.000000 10 H 4.701282 3.471457 3.917903 1.092306 0.000000 11 H 5.530802 2.777206 2.713131 1.091779 1.779341 12 H 4.723906 2.791928 2.942024 1.092644 1.782385 13 C 2.851412 3.641895 4.589223 5.603518 6.150286 14 H 3.917372 3.925566 4.700809 6.150375 6.785811 15 H 2.713210 4.494641 5.530757 6.185966 6.577098 16 H 2.939953 3.876784 4.724478 5.811029 6.409283 17 H 3.810833 2.135737 2.987029 2.155348 2.474779 18 H 2.988261 2.741983 3.810169 4.308177 4.734079 11 12 13 14 15 11 H 0.000000 12 H 1.775944 0.000000 13 C 6.185900 5.811239 0.000000 14 H 6.577124 6.409558 1.092307 0.000000 15 H 6.840717 6.458722 1.091778 1.779341 0.000000 16 H 6.458470 5.813654 1.092645 1.782378 1.775947 17 H 2.486171 3.066060 4.307718 4.733793 4.749242 18 H 4.749599 4.882240 2.155300 2.474789 2.486060 16 17 18 16 H 0.000000 17 H 4.881581 0.000000 18 H 3.066027 2.483077 0.000000 Stoichiometry C6H8O4 Framework group C1[X(C6H8O4)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=3 Diff= 7.88D-06 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.259433 -1.341444 -0.112478 2 8 0 0.259377 1.341606 -0.112291 3 6 0 -1.259798 -0.461343 0.433655 4 6 0 1.259922 0.461347 0.433133 5 6 0 -1.025321 0.966767 -0.056610 6 8 0 -1.898774 1.723627 -0.371930 7 6 0 1.025223 -0.966226 -0.058512 8 8 0 1.898745 -1.724433 -0.370387 9 6 0 2.615151 1.005586 0.040217 10 1 0 2.724781 2.021792 0.425494 11 1 0 3.399709 0.375884 0.464393 12 1 0 2.723015 1.017510 -1.047024 13 6 0 -2.615111 -1.005327 0.040652 14 1 0 -2.724685 -2.021789 0.425274 15 1 0 -3.399573 -0.375894 0.465401 16 1 0 -2.723196 -1.016539 -1.046576 17 1 0 1.153600 0.458914 1.527006 18 1 0 -1.153371 -0.459538 1.527510 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1930575 1.2031180 0.8200099 Leave Link 202 at Sat Feb 14 03:30:01 2015, MaxMem= 5426380800 cpu: 0.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 188 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 188 basis functions, 344 primitive gaussians, 198 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 564.2598509666 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F R6Disp: Dispersion energy = -0.0095718415 Hartrees. Nuclear repulsion after empirical dispersion term = 564.2502791251 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.750 1.100 -0.259433 -1.341444 -0.112478 2 O 2 1.750 1.100 0.259377 1.341606 -0.112291 3 C 3 1.925 1.100 -1.259798 -0.461343 0.433655 4 C 4 1.925 1.100 1.259922 0.461347 0.433133 5 C 5 1.925 1.100 -1.025321 0.966767 -0.056610 6 O 6 1.750 1.100 -1.898774 1.723627 -0.371930 7 C 7 1.925 1.100 1.025223 -0.966226 -0.058512 8 O 8 1.750 1.100 1.898745 -1.724433 -0.370387 9 C 9 1.925 1.100 2.615151 1.005586 0.040217 10 H 10 1.443 1.100 2.724781 2.021792 0.425494 11 H 11 1.443 1.100 3.399709 0.375884 0.464393 12 H 12 1.443 1.100 2.723015 1.017510 -1.047024 13 C 13 1.925 1.100 -2.615111 -1.005327 0.040652 14 H 14 1.443 1.100 -2.724685 -2.021789 0.425274 15 H 15 1.443 1.100 -3.399573 -0.375894 0.465401 16 H 16 1.443 1.100 -2.723196 -1.016539 -1.046576 17 H 17 1.443 1.100 1.153600 0.458914 1.527006 18 H 18 1.443 1.100 -1.153371 -0.459538 1.527510 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 18 GePol: Total number of spheres = 18 GePol: Number of exposed spheres = 18 (100.00%) GePol: Number of points = 1518 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.16D-07 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 107 GePol: Fraction of low-weight points (<1% of avg) = 7.05% GePol: Cavity surface area = 196.549 Ang**2 GePol: Cavity volume = 193.952 Ang**3 Leave Link 301 at Sat Feb 14 03:30:02 2015, MaxMem= 5426380800 cpu: 3.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 1142 NPtTot= 145220 NUsed= 153461 NTot= 153493 NSgBfM= 198 198 198 198 198 NAtAll= 18 18. Leave Link 302 at Sat Feb 14 03:30:03 2015, MaxMem= 5426380800 cpu: 6.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 14 03:30:03 2015, MaxMem= 5426380800 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l401.exe) Initial guess read from the read-write file. 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat Feb 14 03:30:04 2015, MaxMem= 5426380800 cpu: 7.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 153286 words used for storage of precomputed grid. IEnd= 292896 IEndB= 292896 NGot= 5426380800 MDV= 5426143947 LenX= 5426143947 LenY= 5426104302 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -534.300478466650 DIIS: error= 1.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.300478466650 IErMin= 1 ErrMin= 1.71D-04 ErrMax= 1.71D-04 EMaxC= 1.00D-01 BMatC= 6.24D-06 BMatP= 6.24D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=3.34D-04 OVMax= 6.59D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300487670456 Delta-E= -0.000009203806 Rises=F Damp=F DIIS: error= 3.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.300487670456 IErMin= 2 ErrMin= 3.59D-05 ErrMax= 3.59D-05 EMaxC= 1.00D-01 BMatC= 2.78D-07 BMatP= 6.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D+00 0.116D+01 Coeff: -0.155D+00 0.116D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=4.86D-06 MaxDP=9.01D-05 DE=-9.20D-06 OVMax= 2.11D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.08D-06 CP: 1.00D+00 1.22D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300488255244 Delta-E= -0.000000584788 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.300488255244 IErMin= 3 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 2.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-01 0.187D+00 0.857D+00 Coeff: -0.440D-01 0.187D+00 0.857D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=2.45D-05 DE=-5.85D-07 OVMax= 5.90D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.82D-07 CP: 1.00D+00 1.25D+00 1.11D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300488284353 Delta-E= -0.000000029108 Rises=F Damp=F DIIS: error= 5.93D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.300488284353 IErMin= 4 ErrMin= 5.93D-06 ErrMax= 5.93D-06 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 2.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.718D-02-0.212D-01 0.447D+00 0.582D+00 Coeff: -0.718D-02-0.212D-01 0.447D+00 0.582D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=5.18D-07 MaxDP=1.40D-05 DE=-2.91D-08 OVMax= 3.26D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.67D-07 CP: 1.00D+00 1.26D+00 1.21D+00 8.31D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300488296975 Delta-E= -0.000000012622 Rises=F Damp=F DIIS: error= 3.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -534.300488296975 IErMin= 5 ErrMin= 3.13D-06 ErrMax= 3.13D-06 EMaxC= 1.00D-01 BMatC= 9.64D-10 BMatP= 1.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D-02-0.511D-01-0.389D-01 0.157D+00 0.926D+00 Coeff: 0.706D-02-0.511D-01-0.389D-01 0.157D+00 0.926D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=3.00D-07 MaxDP=6.01D-06 DE=-1.26D-08 OVMax= 2.42D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 1.26D+00 1.27D+00 9.97D-01 1.19D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300488298946 Delta-E= -0.000000001971 Rises=F Damp=F DIIS: error= 7.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -534.300488298946 IErMin= 6 ErrMin= 7.85D-07 ErrMax= 7.85D-07 EMaxC= 1.00D-01 BMatC= 1.97D-10 BMatP= 9.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D-02-0.212D-01-0.536D-01 0.219D-01 0.414D+00 0.636D+00 Coeff: 0.382D-02-0.212D-01-0.536D-01 0.219D-01 0.414D+00 0.636D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=9.47D-08 MaxDP=1.99D-06 DE=-1.97D-09 OVMax= 7.68D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.72D-08 CP: 1.00D+00 1.26D+00 1.28D+00 1.03D+00 1.33D+00 CP: 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300488299200 Delta-E= -0.000000000254 Rises=F Damp=F DIIS: error= 4.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -534.300488299200 IErMin= 7 ErrMin= 4.25D-07 ErrMax= 4.25D-07 EMaxC= 1.00D-01 BMatC= 3.49D-11 BMatP= 1.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-03 0.805D-02-0.100D-01-0.398D-01-0.116D+00 0.262D+00 Coeff-Com: 0.897D+00 Coeff: -0.658D-03 0.805D-02-0.100D-01-0.398D-01-0.116D+00 0.262D+00 Coeff: 0.897D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=6.46D-08 MaxDP=9.59D-07 DE=-2.54D-10 OVMax= 5.94D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 1.00D+00 1.26D+00 1.28D+00 1.05D+00 1.42D+00 CP: 1.28D+00 1.15D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300488299273 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -534.300488299273 IErMin= 8 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 2.33D-12 BMatP= 3.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-03 0.376D-02 0.106D-03-0.125D-01-0.570D-01 0.230D-01 Coeff-Com: 0.218D+00 0.825D+00 Coeff: -0.464D-03 0.376D-02 0.106D-03-0.125D-01-0.570D-01 0.230D-01 Coeff: 0.218D+00 0.825D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=2.51D-07 DE=-7.32D-11 OVMax= 1.60D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.23D-09 CP: 1.00D+00 1.26D+00 1.28D+00 1.06D+00 1.43D+00 CP: 1.35D+00 1.26D+00 1.13D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300488299287 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 8.12D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -534.300488299287 IErMin= 9 ErrMin= 8.12D-08 ErrMax= 8.12D-08 EMaxC= 1.00D-01 BMatC= 8.31D-13 BMatP= 2.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.758D-04 0.121D-04 0.152D-02 0.256D-02 0.137D-02-0.467D-01 Coeff-Com: -0.993D-01 0.362D+00 0.778D+00 Coeff: -0.758D-04 0.121D-04 0.152D-02 0.256D-02 0.137D-02-0.467D-01 Coeff: -0.993D-01 0.362D+00 0.778D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=8.85D-09 MaxDP=1.47D-07 DE=-1.39D-11 OVMax= 8.47D-07 Error on total polarization charges = 0.00473 SCF Done: E(RwB97XD) = -534.300488299 A.U. after 9 cycles Convg = 0.8850D-08 -V/T = 2.0042 KE= 5.320520358295D+02 PE=-2.379468248526D+03 EE= 7.488654452717D+02 Leave Link 502 at Sat Feb 14 03:30:20 2015, MaxMem= 5426380800 cpu: 165.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 217 Leave Link 701 at Sat Feb 14 03:30:21 2015, MaxMem= 5426380800 cpu: 14.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 14 03:30:22 2015, MaxMem= 5426380800 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 14 03:30:26 2015, MaxMem= 5426380800 cpu: 43.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l716.exe) Dipole = 3.78344586D-04 1.03669489D-03 1.38199956D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000013775 0.000083802 -0.000075308 2 8 -0.000054091 0.000058491 0.000114032 3 6 0.000008545 -0.000010972 0.000130051 4 6 -0.000031503 0.000089230 -0.000116122 5 6 0.000122027 -0.000170209 -0.000465556 6 8 -0.000010335 0.000113114 0.000165689 7 6 -0.000078522 -0.000112066 0.000403528 8 8 0.000007275 0.000012482 -0.000150509 9 6 0.000007448 -0.000009391 0.000004741 10 1 0.000017561 -0.000012782 -0.000006432 11 1 0.000009323 -0.000011283 0.000003159 12 1 0.000010313 -0.000016848 -0.000000416 13 6 -0.000005088 0.000035680 -0.000004540 14 1 -0.000010113 0.000015322 -0.000003353 15 1 -0.000014710 0.000008990 0.000002234 16 1 -0.000009355 0.000023911 0.000001315 17 1 0.000010478 -0.000059834 -0.000011390 18 1 0.000006975 -0.000037636 0.000008878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465556 RMS 0.000104212 Leave Link 716 at Sat Feb 14 03:30:26 2015, MaxMem= 5426380800 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000101547 RMS 0.000036775 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36775D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 5.85D-07 DEPred=-9.57D-07 R=-6.11D-01 Trust test=-6.11D-01 RLast= 1.12D-02 DXMaxT set to 9.88D-02 ITU= -1 1 -1 1 0 Eigenvalues --- 0.00535 0.00600 0.00904 0.01177 0.01945 Eigenvalues --- 0.03501 0.04285 0.04992 0.05279 0.05526 Eigenvalues --- 0.05766 0.05825 0.05830 0.05891 0.05939 Eigenvalues --- 0.08637 0.08700 0.15772 0.15988 0.16000 Eigenvalues --- 0.16000 0.16003 0.16029 0.17198 0.17562 Eigenvalues --- 0.19595 0.20880 0.23874 0.24989 0.25047 Eigenvalues --- 0.28744 0.29180 0.31103 0.32017 0.33817 Eigenvalues --- 0.33830 0.34493 0.34527 0.34560 0.34566 Eigenvalues --- 0.34649 0.34650 0.37294 0.37954 0.52135 Eigenvalues --- 0.55598 0.99037 1.03636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.65792958D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.35704 0.60991 0.00810 0.02495 Iteration 1 RMS(Cart)= 0.00051589 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.72118 -0.00005 0.00013 -0.00028 -0.00015 2.72103 R2 2.53113 -0.00004 0.00010 -0.00017 -0.00008 2.53106 R3 2.72110 -0.00001 0.00021 -0.00027 -0.00006 2.72103 R4 2.53114 -0.00007 0.00009 -0.00017 -0.00009 2.53106 R5 2.88754 0.00004 -0.00021 0.00031 0.00010 2.88764 R6 2.85795 0.00001 0.00003 -0.00001 0.00003 2.85798 R7 2.07685 0.00001 0.00000 0.00001 0.00001 2.07686 R8 2.88749 0.00001 -0.00016 0.00031 0.00015 2.88763 R9 2.85794 0.00002 0.00004 0.00000 0.00004 2.85798 R10 2.07687 -0.00001 -0.00002 0.00001 -0.00001 2.07686 R11 2.26388 0.00004 -0.00004 0.00007 0.00002 2.26390 R12 2.26388 0.00004 -0.00004 0.00006 0.00002 2.26390 R13 2.06416 0.00000 -0.00002 0.00003 0.00001 2.06417 R14 2.06316 0.00000 0.00001 -0.00001 0.00000 2.06316 R15 2.06480 0.00000 0.00003 -0.00004 -0.00001 2.06479 R16 2.06416 0.00000 -0.00002 0.00003 0.00001 2.06417 R17 2.06316 0.00000 0.00001 -0.00001 0.00000 2.06316 R18 2.06480 0.00000 0.00003 -0.00005 -0.00001 2.06479 A1 2.07123 -0.00002 -0.00020 0.00010 -0.00010 2.07113 A2 2.07104 -0.00001 -0.00003 0.00011 0.00008 2.07112 A3 1.92084 -0.00002 -0.00026 0.00005 -0.00021 1.92063 A4 1.87986 0.00005 0.00013 -0.00008 0.00006 1.87992 A5 1.88726 -0.00003 -0.00004 -0.00006 -0.00010 1.88717 A6 1.97177 -0.00005 -0.00004 0.00003 0.00000 1.97177 A7 1.87858 0.00005 0.00025 -0.00008 0.00017 1.87874 A8 1.92411 -0.00001 -0.00005 0.00013 0.00008 1.92419 A9 1.92041 0.00001 0.00013 0.00008 0.00021 1.92062 A10 1.87996 -0.00003 0.00005 -0.00009 -0.00004 1.87992 A11 1.88719 0.00003 0.00003 -0.00005 -0.00002 1.88717 A12 1.97171 0.00004 0.00002 0.00003 0.00005 1.97176 A13 1.87897 -0.00005 -0.00011 -0.00011 -0.00022 1.87875 A14 1.92418 0.00001 -0.00011 0.00013 0.00001 1.92419 A15 2.00653 0.00002 0.00000 0.00005 0.00005 2.00657 A16 2.10780 -0.00004 -0.00012 0.00004 -0.00008 2.10772 A17 2.16885 0.00002 0.00010 -0.00009 0.00002 2.16887 A18 2.00646 0.00002 0.00006 0.00006 0.00012 2.00657 A19 2.10779 -0.00002 -0.00012 0.00005 -0.00007 2.10773 A20 2.16889 -0.00001 0.00007 -0.00010 -0.00003 2.16886 A21 1.91038 0.00001 -0.00015 0.00025 0.00010 1.91047 A22 1.91288 0.00001 0.00003 -0.00001 0.00002 1.91290 A23 1.92934 0.00000 -0.00003 0.00004 0.00001 1.92935 A24 1.90437 -0.00001 0.00011 -0.00018 -0.00007 1.90430 A25 1.90807 -0.00001 0.00003 -0.00007 -0.00003 1.90803 A26 1.89859 -0.00001 0.00000 -0.00003 -0.00002 1.89856 A27 1.91040 0.00000 -0.00017 0.00025 0.00008 1.91047 A28 1.91287 0.00002 0.00005 -0.00001 0.00004 1.91290 A29 1.92934 0.00000 -0.00003 0.00003 0.00000 1.92934 A30 1.90437 -0.00001 0.00011 -0.00018 -0.00007 1.90430 A31 1.90806 0.00000 0.00004 -0.00007 -0.00002 1.90803 A32 1.89859 -0.00001 0.00000 -0.00003 -0.00003 1.89856 D1 0.82274 0.00004 0.00082 -0.00009 0.00073 0.82347 D2 2.97920 0.00000 0.00070 -0.00006 0.00063 2.97983 D3 -1.22482 0.00001 0.00069 0.00002 0.00070 -1.22411 D4 -0.12888 -0.00006 -0.00044 -0.00044 -0.00088 -0.12976 D5 3.00296 0.00006 0.00197 -0.00026 0.00171 3.00466 D6 0.82449 -0.00006 -0.00077 -0.00021 -0.00098 0.82351 D7 2.98066 -0.00002 -0.00064 -0.00017 -0.00081 2.97986 D8 -1.22326 -0.00002 -0.00073 -0.00009 -0.00082 -1.22408 D9 -0.13069 0.00004 0.00120 -0.00031 0.00089 -0.12980 D10 3.00720 -0.00010 -0.00190 -0.00057 -0.00247 3.00472 D11 -0.69183 -0.00005 -0.00118 0.00042 -0.00076 -0.69259 D12 2.45361 0.00010 0.00205 0.00069 0.00274 2.45635 D13 -2.79371 -0.00007 -0.00114 0.00046 -0.00068 -2.79439 D14 0.35173 0.00008 0.00209 0.00073 0.00282 0.35455 D15 1.36112 -0.00007 -0.00122 0.00033 -0.00089 1.36022 D16 -1.77662 0.00008 0.00201 0.00060 0.00260 -1.77402 D17 1.02425 0.00000 0.00061 -0.00101 -0.00040 1.02385 D18 3.11220 0.00000 0.00067 -0.00109 -0.00042 3.11178 D19 -1.07844 0.00000 0.00068 -0.00111 -0.00043 -1.07887 D20 -3.13381 -0.00002 0.00035 -0.00098 -0.00063 -3.13445 D21 -1.04587 -0.00002 0.00041 -0.00106 -0.00065 -1.04651 D22 1.04668 -0.00002 0.00042 -0.00108 -0.00065 1.04602 D23 -1.03125 0.00001 0.00060 -0.00097 -0.00037 -1.03162 D24 1.05669 0.00001 0.00067 -0.00105 -0.00038 1.05631 D25 -3.13395 0.00001 0.00068 -0.00107 -0.00039 -3.13434 D26 -0.69350 0.00004 0.00034 0.00053 0.00088 -0.69263 D27 2.45823 -0.00008 -0.00216 0.00035 -0.00181 2.45642 D28 -2.79517 0.00005 0.00017 0.00057 0.00074 -2.79442 D29 0.35657 -0.00007 -0.00233 0.00038 -0.00195 0.35462 D30 1.35935 0.00005 0.00038 0.00046 0.00084 1.36019 D31 -1.77211 -0.00007 -0.00212 0.00027 -0.00185 -1.77395 D32 1.02437 0.00000 0.00049 -0.00101 -0.00052 1.02385 D33 3.11232 0.00000 0.00056 -0.00109 -0.00054 3.11178 D34 -1.07832 0.00000 0.00056 -0.00111 -0.00055 -1.07887 D35 -3.13420 0.00001 0.00070 -0.00095 -0.00025 -3.13445 D36 -1.04625 0.00001 0.00077 -0.00103 -0.00027 -1.04652 D37 1.04629 0.00001 0.00077 -0.00105 -0.00028 1.04602 D38 -1.03113 -0.00002 0.00049 -0.00098 -0.00049 -1.03162 D39 1.05681 -0.00002 0.00055 -0.00106 -0.00050 1.05631 D40 -3.13382 -0.00002 0.00056 -0.00108 -0.00051 -3.13434 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002645 0.001800 NO RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-1.044671D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 14 03:30:28 2015, MaxMem= 5426380800 cpu: 10.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.259080 -1.341635 -0.110209 2 8 0 0.259061 1.341628 -0.110142 3 6 0 -1.259710 -0.461778 0.435619 4 6 0 1.259775 0.461726 0.435458 5 6 0 -1.025459 0.966226 -0.055233 6 8 0 -1.899168 1.723717 -0.368369 7 6 0 1.025448 -0.966229 -0.055496 8 8 0 1.899113 -1.723713 -0.368773 9 6 0 2.614875 1.006195 0.042339 10 1 0 2.724172 2.022725 0.426867 11 1 0 3.399621 0.377106 0.467076 12 1 0 2.722904 1.017364 -1.044888 13 6 0 -2.614870 -1.006213 0.042659 14 1 0 -2.724108 -2.022779 0.427110 15 1 0 -3.399554 -0.377165 0.467570 16 1 0 -2.723063 -1.017284 -1.044553 17 1 0 1.153479 0.459560 1.529330 18 1 0 -1.153248 -0.459711 1.529474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.732832 0.000000 3 C 1.439909 2.420082 0.000000 4 C 2.420079 1.439908 2.683406 0.000000 5 C 2.432402 1.339378 1.528072 2.391149 0.000000 6 O 3.486104 2.206950 2.414890 3.495380 1.198005 7 C 1.339378 2.432393 2.391153 1.528070 2.817907 8 O 2.206951 3.486112 3.495381 2.414887 3.985875 9 C 3.714187 2.384455 4.161974 1.512377 3.641861 10 H 4.528483 2.613244 4.695120 2.140386 3.925347 11 H 4.083310 3.335656 4.734352 2.141752 4.494575 12 H 3.915448 2.655075 4.498998 2.154276 3.877146 13 C 2.384455 3.714187 1.512377 4.161972 2.535020 14 H 2.613242 4.528485 2.140387 4.695121 3.471630 15 H 3.335657 4.083316 2.141754 4.734355 2.777472 16 H 2.655073 3.915438 2.154274 4.498989 2.791939 17 H 2.815619 2.065404 2.805093 1.099026 2.741408 18 H 2.065402 2.815631 1.099026 2.805102 2.135631 6 7 8 9 10 6 O 0.000000 7 C 3.985860 0.000000 8 O 5.129494 1.198005 0.000000 9 C 4.589129 2.535015 2.851968 0.000000 10 H 4.700753 3.471626 3.917852 1.092311 0.000000 11 H 5.530687 2.777468 2.713597 1.091778 1.779301 12 H 4.724422 2.791934 2.940964 1.092638 1.782362 13 C 2.851963 3.641861 4.589131 5.603572 6.150403 14 H 3.917850 3.925350 4.700749 6.150404 6.786005 15 H 2.713606 4.494579 5.530690 6.186102 6.577321 16 H 2.940938 3.877135 4.724429 5.811143 6.409298 17 H 3.810250 2.135635 2.987548 2.155372 2.475074 18 H 2.987568 2.741424 3.810242 4.308039 4.734197 11 12 13 14 15 11 H 0.000000 12 H 1.775925 0.000000 13 C 6.186098 5.811150 0.000000 14 H 6.577317 6.409305 1.092311 0.000000 15 H 6.840885 6.458850 1.091778 1.779301 0.000000 16 H 6.458839 5.813635 1.092638 1.782362 1.775925 17 H 2.486028 3.066079 4.308031 4.734192 4.749479 18 H 4.749481 4.881972 2.155371 2.475073 2.486030 16 17 18 16 H 0.000000 17 H 4.881958 0.000000 18 H 3.066076 2.483153 0.000000 Stoichiometry C6H8O4 Framework group C1[X(C6H8O4)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.98D-05 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.259463 -1.341552 -0.112447 2 8 0 0.259446 1.341562 -0.112380 3 6 0 -1.259842 -0.461409 0.433380 4 6 0 1.259908 0.461374 0.433219 5 6 0 -1.025182 0.966528 -0.057471 6 8 0 -1.898674 1.724269 -0.370608 7 6 0 1.025172 -0.966514 -0.057734 8 8 0 1.898620 -1.724248 -0.371011 9 6 0 2.615163 1.005454 0.040101 10 1 0 2.724752 2.021954 0.424628 11 1 0 3.399729 0.376141 0.464837 12 1 0 2.723196 1.016593 -1.047126 13 6 0 -2.615158 -1.005456 0.040420 14 1 0 -2.724687 -2.021991 0.424871 15 1 0 -3.399662 -0.376183 0.465332 16 1 0 -2.723353 -1.016496 -1.046792 17 1 0 1.153611 0.459238 1.527091 18 1 0 -1.153379 -0.459373 1.527235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1928803 1.2031775 0.8199837 Leave Link 202 at Sat Feb 14 03:30:28 2015, MaxMem= 5426380800 cpu: 0.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 188 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 188 basis functions, 344 primitive gaussians, 198 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 564.2578439273 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F R6Disp: Dispersion energy = -0.0095718499 Hartrees. Nuclear repulsion after empirical dispersion term = 564.2482720774 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.750 1.100 -0.259463 -1.341552 -0.112447 2 O 2 1.750 1.100 0.259446 1.341562 -0.112380 3 C 3 1.925 1.100 -1.259842 -0.461409 0.433380 4 C 4 1.925 1.100 1.259908 0.461374 0.433219 5 C 5 1.925 1.100 -1.025182 0.966528 -0.057471 6 O 6 1.750 1.100 -1.898674 1.724269 -0.370608 7 C 7 1.925 1.100 1.025172 -0.966514 -0.057734 8 O 8 1.750 1.100 1.898620 -1.724248 -0.371011 9 C 9 1.925 1.100 2.615163 1.005454 0.040101 10 H 10 1.443 1.100 2.724752 2.021954 0.424628 11 H 11 1.443 1.100 3.399729 0.376141 0.464837 12 H 12 1.443 1.100 2.723196 1.016593 -1.047126 13 C 13 1.925 1.100 -2.615158 -1.005456 0.040420 14 H 14 1.443 1.100 -2.724687 -2.021991 0.424871 15 H 15 1.443 1.100 -3.399662 -0.376183 0.465332 16 H 16 1.443 1.100 -2.723353 -1.016496 -1.046792 17 H 17 1.443 1.100 1.153611 0.459238 1.527091 18 H 18 1.443 1.100 -1.153379 -0.459373 1.527235 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 18 GePol: Total number of spheres = 18 GePol: Number of exposed spheres = 18 (100.00%) GePol: Number of points = 1518 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.24D-07 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 108 GePol: Fraction of low-weight points (<1% of avg) = 7.11% GePol: Cavity surface area = 196.552 Ang**2 GePol: Cavity volume = 193.953 Ang**3 Leave Link 301 at Sat Feb 14 03:30:29 2015, MaxMem= 5426380800 cpu: 3.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 1142 NPtTot= 145220 NUsed= 153461 NTot= 153493 NSgBfM= 198 198 198 198 198 NAtAll= 18 18. Leave Link 302 at Sat Feb 14 03:30:30 2015, MaxMem= 5426380800 cpu: 6.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 14 03:30:30 2015, MaxMem= 5426380800 cpu: 1.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l401.exe) Initial guess read from the read-write file. 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat Feb 14 03:30:31 2015, MaxMem= 5426380800 cpu: 4.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 153286 words used for storage of precomputed grid. IEnd= 292896 IEndB= 292896 NGot= 5426380800 MDV= 5426143947 LenX= 5426143947 LenY= 5426104302 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -534.300484874644 DIIS: error= 1.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.300484874644 IErMin= 1 ErrMin= 1.16D-04 ErrMax= 1.16D-04 EMaxC= 1.00D-01 BMatC= 2.88D-06 BMatP= 2.88D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=2.66D-04 OVMax= 4.59D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.29D-06 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300489092252 Delta-E= -0.000004217608 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.300489092252 IErMin= 2 ErrMin= 2.47D-05 ErrMax= 2.47D-05 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 2.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D+00 0.115D+01 Coeff: -0.155D+00 0.115D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=6.69D-05 DE=-4.22D-06 OVMax= 1.47D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.37D-06 CP: 1.00D+00 1.22D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300489361988 Delta-E= -0.000000269736 Rises=F Damp=F DIIS: error= 8.05D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.300489361988 IErMin= 3 ErrMin= 8.05D-06 ErrMax= 8.05D-06 EMaxC= 1.00D-01 BMatC= 9.65D-09 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-01 0.161D+00 0.879D+00 Coeff: -0.403D-01 0.161D+00 0.879D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=7.56D-07 MaxDP=1.39D-05 DE=-2.70D-07 OVMax= 4.20D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.42D-07 CP: 1.00D+00 1.25D+00 1.13D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300489374847 Delta-E= -0.000000012858 Rises=F Damp=F DIIS: error= 4.54D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.300489374847 IErMin= 4 ErrMin= 4.54D-06 ErrMax= 4.54D-06 EMaxC= 1.00D-01 BMatC= 6.78D-09 BMatP= 9.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.740D-02-0.209D-01 0.468D+00 0.561D+00 Coeff: -0.740D-02-0.209D-01 0.468D+00 0.561D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=9.34D-06 DE=-1.29D-08 OVMax= 2.13D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.86D-07 CP: 1.00D+00 1.26D+00 1.22D+00 8.12D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300489380509 Delta-E= -0.000000005662 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -534.300489380509 IErMin= 5 ErrMin= 2.12D-06 ErrMax= 2.12D-06 EMaxC= 1.00D-01 BMatC= 5.09D-10 BMatP= 6.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.742D-02-0.530D-01-0.478D-01 0.174D+00 0.919D+00 Coeff: 0.742D-02-0.530D-01-0.478D-01 0.174D+00 0.919D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=3.75D-06 DE=-5.66D-09 OVMax= 1.75D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.34D-08 CP: 1.00D+00 1.26D+00 1.28D+00 1.00D+00 1.17D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300489381517 Delta-E= -0.000000001008 Rises=F Damp=F DIIS: error= 4.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -534.300489381517 IErMin= 6 ErrMin= 4.69D-07 ErrMax= 4.69D-07 EMaxC= 1.00D-01 BMatC= 6.97D-11 BMatP= 5.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D-02-0.185D-01-0.530D-01 0.227D-01 0.353D+00 0.692D+00 Coeff: 0.346D-02-0.185D-01-0.530D-01 0.227D-01 0.353D+00 0.692D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=6.42D-08 MaxDP=1.42D-06 DE=-1.01D-09 OVMax= 5.09D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.10D-08 CP: 1.00D+00 1.26D+00 1.29D+00 1.04D+00 1.31D+00 CP: 1.07D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300489381630 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -534.300489381630 IErMin= 7 ErrMin= 2.35D-07 ErrMax= 2.35D-07 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 6.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.732D-03 0.856D-02-0.937D-02-0.428D-01-0.118D+00 0.318D+00 Coeff-Com: 0.845D+00 Coeff: -0.732D-03 0.856D-02-0.937D-02-0.428D-01-0.118D+00 0.318D+00 Coeff: 0.845D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=4.20D-08 MaxDP=7.10D-07 DE=-1.13D-10 OVMax= 3.91D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.40D-09 CP: 1.00D+00 1.26D+00 1.30D+00 1.06D+00 1.39D+00 CP: 1.35D+00 1.07D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300489381659 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 7.47D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -534.300489381659 IErMin= 8 ErrMin= 7.47D-08 ErrMax= 7.47D-08 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 1.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-03 0.357D-02-0.137D-03-0.128D-01-0.514D-01 0.305D-01 Coeff-Com: 0.205D+00 0.825D+00 Coeff: -0.438D-03 0.357D-02-0.137D-03-0.128D-01-0.514D-01 0.305D-01 Coeff: 0.205D+00 0.825D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.93D-07 DE=-2.93D-11 OVMax= 1.02D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.28D-09 CP: 1.00D+00 1.26D+00 1.30D+00 1.07D+00 1.40D+00 CP: 1.41D+00 1.17D+00 1.14D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300489381661 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.92D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -534.300489381661 IErMin= 9 ErrMin= 5.92D-08 ErrMax= 5.92D-08 EMaxC= 1.00D-01 BMatC= 4.72D-13 BMatP= 1.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-04-0.187D-03 0.161D-02 0.357D-02 0.419D-02-0.631D-01 Coeff-Com: -0.104D+00 0.419D+00 0.739D+00 Coeff: -0.569D-04-0.187D-03 0.161D-02 0.357D-02 0.419D-02-0.631D-01 Coeff: -0.104D+00 0.419D+00 0.739D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=6.09D-09 MaxDP=1.11D-07 DE=-2.27D-12 OVMax= 5.94D-07 Error on total polarization charges = 0.00473 SCF Done: E(RwB97XD) = -534.300489382 A.U. after 9 cycles Convg = 0.6093D-08 -V/T = 2.0042 KE= 5.320520696333D+02 PE=-2.379464071773D+03 EE= 7.488632406806D+02 Leave Link 502 at Sat Feb 14 03:30:45 2015, MaxMem= 5426380800 cpu: 159.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 217 Leave Link 701 at Sat Feb 14 03:30:46 2015, MaxMem= 5426380800 cpu: 10.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 14 03:30:47 2015, MaxMem= 5426380800 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 14 03:30:51 2015, MaxMem= 5426380800 cpu: 42.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l716.exe) Dipole = 1.05789658D-04-4.29477273D-05 1.38125401D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000024171 0.000006920 -0.000004345 2 8 -0.000024582 -0.000005069 -0.000000833 3 6 0.000011577 -0.000017832 -0.000006323 4 6 -0.000011805 0.000019563 -0.000010617 5 6 0.000043582 -0.000012792 0.000012692 6 8 -0.000011514 0.000022672 -0.000004688 7 6 -0.000043138 0.000008448 0.000026601 8 8 0.000011037 -0.000021204 -0.000009949 9 6 0.000012143 -0.000031980 0.000003096 10 1 0.000002358 -0.000017054 -0.000001302 11 1 0.000009801 -0.000015386 0.000001655 12 1 0.000008114 -0.000019759 -0.000004433 13 6 -0.000011709 0.000032432 0.000002706 14 1 -0.000002224 0.000017117 -0.000001278 15 1 -0.000009775 0.000015429 0.000001717 16 1 -0.000008248 0.000019863 -0.000004481 17 1 0.000009687 -0.000016896 -0.000000318 18 1 -0.000009476 0.000015529 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043582 RMS 0.000016059 Leave Link 716 at Sat Feb 14 03:30:51 2015, MaxMem= 5426380800 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024352 RMS 0.000008183 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .81832D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.08D-06 DEPred=-1.04D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 7.43D-03 DXNew= 1.6620D-01 2.2296D-02 Trust test= 1.04D+00 RLast= 7.43D-03 DXMaxT set to 9.88D-02 ITU= 1 -1 1 -1 1 0 Eigenvalues --- 0.00437 0.00600 0.00888 0.01177 0.01945 Eigenvalues --- 0.03501 0.04332 0.04991 0.05477 0.05505 Eigenvalues --- 0.05804 0.05830 0.05839 0.05892 0.05939 Eigenvalues --- 0.08633 0.08642 0.15866 0.15988 0.16000 Eigenvalues --- 0.16000 0.16004 0.16203 0.17337 0.17452 Eigenvalues --- 0.19587 0.20881 0.23974 0.24896 0.25026 Eigenvalues --- 0.28745 0.29973 0.31103 0.32674 0.33820 Eigenvalues --- 0.33830 0.34527 0.34538 0.34566 0.34587 Eigenvalues --- 0.34650 0.34675 0.37294 0.38699 0.52136 Eigenvalues --- 0.54652 0.98035 1.03636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.44037258D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12150 -0.04634 -0.05870 -0.00234 -0.01412 Iteration 1 RMS(Cart)= 0.00048080 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.72103 0.00000 -0.00003 0.00000 -0.00003 2.72100 R2 2.53106 -0.00002 -0.00002 -0.00006 -0.00008 2.53098 R3 2.72103 0.00001 -0.00003 0.00000 -0.00003 2.72100 R4 2.53106 -0.00002 -0.00002 -0.00006 -0.00008 2.53098 R5 2.88764 -0.00001 0.00004 -0.00003 0.00001 2.88765 R6 2.85798 0.00000 -0.00001 0.00001 -0.00001 2.85797 R7 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 R8 2.88763 -0.00001 0.00004 -0.00003 0.00001 2.88765 R9 2.85798 0.00000 -0.00001 0.00001 0.00000 2.85797 R10 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 R11 2.26390 0.00002 0.00000 0.00003 0.00003 2.26393 R12 2.26390 0.00002 0.00000 0.00003 0.00003 2.26393 R13 2.06417 0.00000 0.00000 -0.00001 -0.00001 2.06416 R14 2.06316 0.00000 0.00000 0.00002 0.00002 2.06318 R15 2.06479 0.00000 -0.00001 0.00001 0.00001 2.06479 R16 2.06417 0.00000 0.00000 -0.00001 -0.00001 2.06416 R17 2.06316 0.00000 0.00000 0.00002 0.00002 2.06318 R18 2.06479 0.00000 -0.00001 0.00001 0.00001 2.06479 A1 2.07113 -0.00001 0.00003 0.00001 0.00004 2.07117 A2 2.07112 -0.00001 0.00004 0.00001 0.00004 2.07117 A3 1.92063 0.00000 0.00001 0.00004 0.00005 1.92068 A4 1.87992 0.00002 -0.00001 0.00011 0.00010 1.88002 A5 1.88717 0.00000 0.00001 0.00005 0.00005 1.88722 A6 1.97177 -0.00002 0.00000 -0.00014 -0.00014 1.97162 A7 1.87874 0.00000 -0.00002 -0.00004 -0.00006 1.87869 A8 1.92419 0.00000 0.00002 -0.00001 0.00000 1.92419 A9 1.92062 0.00000 0.00002 0.00004 0.00006 1.92068 A10 1.87992 0.00002 -0.00002 0.00012 0.00010 1.88002 A11 1.88717 0.00000 0.00001 0.00004 0.00005 1.88722 A12 1.97176 -0.00002 0.00000 -0.00014 -0.00014 1.97162 A13 1.87875 0.00000 -0.00003 -0.00004 -0.00007 1.87868 A14 1.92419 0.00000 0.00002 -0.00002 0.00000 1.92419 A15 2.00657 0.00001 -0.00001 0.00008 0.00006 2.00664 A16 2.10772 0.00000 0.00004 -0.00003 0.00000 2.10773 A17 2.16887 -0.00001 -0.00002 -0.00004 -0.00006 2.16880 A18 2.00657 0.00001 -0.00001 0.00008 0.00006 2.00664 A19 2.10773 0.00000 0.00004 -0.00004 0.00000 2.10773 A20 2.16886 -0.00001 -0.00002 -0.00004 -0.00006 2.16880 A21 1.91047 -0.00001 0.00002 -0.00009 -0.00006 1.91041 A22 1.91290 0.00001 -0.00001 0.00009 0.00009 1.91298 A23 1.92935 0.00000 0.00001 0.00000 0.00001 1.92936 A24 1.90430 0.00000 -0.00002 0.00000 -0.00003 1.90428 A25 1.90803 0.00000 -0.00001 0.00002 0.00001 1.90804 A26 1.89856 0.00000 0.00000 -0.00002 -0.00002 1.89855 A27 1.91047 -0.00001 0.00002 -0.00009 -0.00006 1.91041 A28 1.91290 0.00001 -0.00001 0.00009 0.00008 1.91299 A29 1.92934 0.00000 0.00001 0.00000 0.00001 1.92935 A30 1.90430 0.00000 -0.00002 0.00000 -0.00003 1.90428 A31 1.90803 0.00000 -0.00001 0.00001 0.00001 1.90804 A32 1.89856 0.00000 0.00000 -0.00002 -0.00002 1.89855 D1 0.82347 0.00000 0.00002 -0.00008 -0.00007 0.82341 D2 2.97983 -0.00001 0.00001 -0.00015 -0.00015 2.97968 D3 -1.22411 0.00000 0.00002 -0.00008 -0.00006 -1.22417 D4 -0.12976 -0.00001 -0.00011 -0.00019 -0.00030 -0.13006 D5 3.00466 0.00000 0.00004 -0.00019 -0.00015 3.00451 D6 0.82351 0.00000 -0.00003 -0.00008 -0.00011 0.82340 D7 2.97986 -0.00001 -0.00003 -0.00015 -0.00018 2.97968 D8 -1.22408 0.00000 -0.00001 -0.00008 -0.00009 -1.22417 D9 -0.12980 -0.00001 -0.00006 -0.00019 -0.00026 -0.13006 D10 3.00472 0.00000 -0.00007 -0.00017 -0.00024 3.00448 D11 -0.69259 0.00001 0.00008 0.00028 0.00036 -0.69223 D12 2.45635 0.00000 0.00009 0.00026 0.00035 2.45670 D13 -2.79439 0.00000 0.00010 0.00020 0.00029 -2.79410 D14 0.35455 -0.00001 0.00010 0.00018 0.00028 0.35482 D15 1.36022 0.00001 0.00009 0.00034 0.00042 1.36065 D16 -1.77402 0.00000 0.00009 0.00032 0.00041 -1.77361 D17 1.02385 0.00000 -0.00013 -0.00053 -0.00066 1.02318 D18 3.11178 0.00000 -0.00015 -0.00053 -0.00068 3.11110 D19 -1.07887 0.00000 -0.00014 -0.00050 -0.00064 -1.07951 D20 -3.13445 0.00000 -0.00013 -0.00049 -0.00062 -3.13506 D21 -1.04651 0.00000 -0.00015 -0.00049 -0.00064 -1.04715 D22 1.04602 0.00000 -0.00014 -0.00046 -0.00060 1.04543 D23 -1.03162 -0.00001 -0.00014 -0.00065 -0.00079 -1.03241 D24 1.05631 -0.00001 -0.00016 -0.00065 -0.00080 1.05551 D25 -3.13434 -0.00001 -0.00015 -0.00062 -0.00077 -3.13510 D26 -0.69263 0.00001 0.00012 0.00028 0.00040 -0.69223 D27 2.45642 0.00000 -0.00003 0.00027 0.00025 2.45666 D28 -2.79442 0.00000 0.00013 0.00019 0.00032 -2.79410 D29 0.35462 -0.00001 -0.00002 0.00019 0.00017 0.35479 D30 1.36019 0.00001 0.00013 0.00033 0.00046 1.36065 D31 -1.77395 0.00000 -0.00002 0.00033 0.00031 -1.77364 D32 1.02385 0.00000 -0.00013 -0.00054 -0.00067 1.02318 D33 3.11178 0.00000 -0.00015 -0.00054 -0.00068 3.11110 D34 -1.07887 0.00000 -0.00014 -0.00050 -0.00065 -1.07951 D35 -3.13445 0.00000 -0.00012 -0.00049 -0.00061 -3.13506 D36 -1.04652 0.00000 -0.00014 -0.00049 -0.00063 -1.04715 D37 1.04602 0.00000 -0.00013 -0.00046 -0.00059 1.04543 D38 -1.03162 -0.00001 -0.00014 -0.00065 -0.00079 -1.03241 D39 1.05631 -0.00001 -0.00016 -0.00065 -0.00081 1.05550 D40 -3.13434 -0.00001 -0.00015 -0.00061 -0.00077 -3.13511 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001926 0.001800 NO RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-3.480030D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 14 03:30:53 2015, MaxMem= 5426380800 cpu: 11.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.258990 -1.341640 -0.110036 2 8 0 0.258971 1.341631 -0.109972 3 6 0 -1.259733 -0.461883 0.435697 4 6 0 1.259797 0.461831 0.435542 5 6 0 -1.025493 0.966214 -0.054907 6 8 0 -1.899281 1.723759 -0.367755 7 6 0 1.025483 -0.966229 -0.055135 8 8 0 1.899222 -1.723739 -0.368203 9 6 0 2.614871 1.006111 0.042080 10 1 0 2.723996 2.022943 0.425847 11 1 0 3.399718 0.377482 0.467331 12 1 0 2.722966 1.016468 -1.045153 13 6 0 -2.614866 -1.006133 0.042397 14 1 0 -2.723932 -2.022995 0.426101 15 1 0 -3.399650 -0.377538 0.467813 16 1 0 -2.723122 -1.016405 -1.044821 17 1 0 1.153747 0.459756 1.529438 18 1 0 -1.153516 -0.459894 1.529576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.732805 0.000000 3 C 1.439890 2.420099 0.000000 4 C 2.420099 1.439890 2.683520 0.000000 5 C 2.432439 1.339335 1.528078 2.391128 0.000000 6 O 3.486208 2.206927 2.414868 3.495357 1.198021 7 C 1.339335 2.432439 2.391128 1.528078 2.817949 8 O 2.206927 3.486201 3.495358 2.414868 3.985970 9 C 3.714048 2.384524 4.162030 1.512375 3.641875 10 H 4.528332 2.612974 4.695163 2.140337 3.925107 11 H 4.083488 3.335738 4.734556 2.141819 4.494645 12 H 3.914994 2.655478 4.498925 2.154285 3.877377 13 C 2.384524 3.714048 1.512375 4.162030 2.534902 14 H 2.612973 4.528332 2.140337 4.695162 3.471518 15 H 3.335738 4.083489 2.141819 4.734557 2.777684 16 H 2.655475 3.914991 2.154283 4.498923 2.791532 17 H 2.815799 2.065427 2.805454 1.099026 2.741484 18 H 2.065426 2.815799 1.099026 2.805453 2.135594 6 7 8 9 10 6 O 0.000000 7 C 3.985977 0.000000 8 O 5.129705 1.198021 0.000000 9 C 4.589178 2.534902 2.851766 0.000000 10 H 4.700426 3.471518 3.917703 1.092307 0.000000 11 H 5.530753 2.777683 2.713805 1.091786 1.779288 12 H 4.724859 2.791535 2.940332 1.092642 1.782368 13 C 2.851771 3.641874 4.589176 5.603505 6.150266 14 H 3.917707 3.925106 4.700428 6.150266 6.785981 15 H 2.713804 4.494645 5.530753 6.186291 6.577470 16 H 2.940346 3.877375 4.724849 5.810860 6.408713 17 H 3.810253 2.135592 2.987378 2.155371 2.475308 18 H 2.987369 2.741481 3.810260 4.308428 4.734743 11 12 13 14 15 11 H 0.000000 12 H 1.775924 0.000000 13 C 6.186289 5.810863 0.000000 14 H 6.577468 6.408714 1.092306 0.000000 15 H 6.841159 6.459005 1.091786 1.779288 0.000000 16 H 6.459001 5.813127 1.092642 1.782368 1.775924 17 H 2.485805 3.066088 4.308429 4.734744 4.749898 18 H 4.749895 4.882211 2.155371 2.475308 2.485808 16 17 18 16 H 0.000000 17 H 4.882210 0.000000 18 H 3.066087 2.483791 0.000000 Stoichiometry C6H8O4 Framework group C1[X(C6H8O4)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.01D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.259277 -1.341576 -0.112437 2 8 0 0.259261 1.341583 -0.112372 3 6 0 -1.259831 -0.461604 0.433296 4 6 0 1.259897 0.461569 0.433142 5 6 0 -1.025285 0.966443 -0.057308 6 8 0 -1.898910 1.724176 -0.370156 7 6 0 1.025276 -0.966441 -0.057536 8 8 0 1.898852 -1.724139 -0.370604 9 6 0 2.615088 1.005557 0.039680 10 1 0 2.724431 2.022366 0.423447 11 1 0 3.399800 0.376759 0.464931 12 1 0 2.723185 1.015891 -1.047553 13 6 0 -2.615081 -1.005563 0.039996 14 1 0 -2.724366 -2.022402 0.423700 15 1 0 -3.399730 -0.376799 0.465413 16 1 0 -2.723340 -1.015812 -1.047222 17 1 0 1.153846 0.459516 1.527037 18 1 0 -1.153614 -0.459637 1.527175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1930261 1.2031621 0.8199610 Leave Link 202 at Sat Feb 14 03:30:53 2015, MaxMem= 5426380800 cpu: 0.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 188 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 188 basis functions, 344 primitive gaussians, 198 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 564.2591617172 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F R6Disp: Dispersion energy = -0.0095718527 Hartrees. Nuclear repulsion after empirical dispersion term = 564.2495898645 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.750 1.100 -0.259277 -1.341576 -0.112437 2 O 2 1.750 1.100 0.259261 1.341583 -0.112372 3 C 3 1.925 1.100 -1.259831 -0.461604 0.433296 4 C 4 1.925 1.100 1.259897 0.461569 0.433142 5 C 5 1.925 1.100 -1.025285 0.966443 -0.057308 6 O 6 1.750 1.100 -1.898910 1.724176 -0.370156 7 C 7 1.925 1.100 1.025276 -0.966441 -0.057536 8 O 8 1.750 1.100 1.898852 -1.724139 -0.370604 9 C 9 1.925 1.100 2.615088 1.005557 0.039680 10 H 10 1.443 1.100 2.724431 2.022366 0.423447 11 H 11 1.443 1.100 3.399800 0.376759 0.464931 12 H 12 1.443 1.100 2.723185 1.015891 -1.047553 13 C 13 1.925 1.100 -2.615081 -1.005563 0.039996 14 H 14 1.443 1.100 -2.724366 -2.022402 0.423700 15 H 15 1.443 1.100 -3.399730 -0.376799 0.465413 16 H 16 1.443 1.100 -2.723340 -1.015812 -1.047222 17 H 17 1.443 1.100 1.153846 0.459516 1.527037 18 H 18 1.443 1.100 -1.153614 -0.459637 1.527175 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 18 GePol: Total number of spheres = 18 GePol: Number of exposed spheres = 18 (100.00%) GePol: Number of points = 1518 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.34D-07 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 108 GePol: Fraction of low-weight points (<1% of avg) = 7.11% GePol: Cavity surface area = 196.552 Ang**2 GePol: Cavity volume = 193.953 Ang**3 Leave Link 301 at Sat Feb 14 03:30:54 2015, MaxMem= 5426380800 cpu: 3.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 1142 NPtTot= 145220 NUsed= 153461 NTot= 153493 NSgBfM= 198 198 198 198 198 NAtAll= 18 18. Leave Link 302 at Sat Feb 14 03:30:55 2015, MaxMem= 5426380800 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 14 03:30:55 2015, MaxMem= 5426380800 cpu: 2.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l401.exe) Initial guess read from the read-write file. 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat Feb 14 03:30:56 2015, MaxMem= 5426380800 cpu: 6.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 153286 words used for storage of precomputed grid. IEnd= 292896 IEndB= 292896 NGot= 5426380800 MDV= 5426143947 LenX= 5426143947 LenY= 5426104302 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -534.300488926849 DIIS: error= 3.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.300488926849 IErMin= 1 ErrMin= 3.16D-05 ErrMax= 3.16D-05 EMaxC= 1.00D-01 BMatC= 2.28D-07 BMatP= 2.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=7.61D-05 OVMax= 1.41D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.00D-06 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300489327969 Delta-E= -0.000000401120 Rises=F Damp=F DIIS: error= 6.22D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.300489327969 IErMin= 2 ErrMin= 6.22D-06 ErrMax= 6.22D-06 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 2.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D+00 0.121D+01 Coeff: -0.208D+00 0.121D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=9.97D-07 MaxDP=2.45D-05 DE=-4.01D-07 OVMax= 4.76D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.59D-07 CP: 1.00D+00 1.27D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300489352168 Delta-E= -0.000000024198 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.300489352168 IErMin= 3 ErrMin= 2.16D-06 ErrMax= 2.16D-06 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-01 0.359D+00 0.715D+00 Coeff: -0.734D-01 0.359D+00 0.715D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=4.66D-06 DE=-2.42D-08 OVMax= 8.96D-06 Cycle 4 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 1.00D+00 1.30D+00 1.09D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300489352984 Delta-E= -0.000000000817 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.300489352984 IErMin= 4 ErrMin= 1.84D-06 ErrMax= 1.84D-06 EMaxC= 1.00D-01 BMatC= 4.90D-10 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-02-0.640D-01 0.384D+00 0.675D+00 Coeff: 0.506D-02-0.640D-01 0.384D+00 0.675D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=2.24D-06 DE=-8.17D-10 OVMax= 4.63D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 4.96D-08 CP: 1.00D+00 1.31D+00 1.21D+00 8.31D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300489353375 Delta-E= -0.000000000391 Rises=F Damp=F DIIS: error= 3.64D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -534.300489353375 IErMin= 5 ErrMin= 3.64D-07 ErrMax= 3.64D-07 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 4.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.866D-02-0.602D-01 0.820D-01 0.279D+00 0.691D+00 Coeff: 0.866D-02-0.602D-01 0.820D-01 0.279D+00 0.691D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=3.81D-08 MaxDP=6.29D-07 DE=-3.91D-10 OVMax= 1.90D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 1.00D+00 1.31D+00 1.25D+00 8.87D-01 8.17D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300489353414 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -534.300489353414 IErMin= 6 ErrMin= 1.64D-07 ErrMax= 1.64D-07 EMaxC= 1.00D-01 BMatC= 4.37D-12 BMatP= 3.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-02-0.212D-01-0.940D-02 0.468D-01 0.305D+00 0.676D+00 Coeff: 0.358D-02-0.212D-01-0.940D-02 0.468D-01 0.305D+00 0.676D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=2.73D-07 DE=-3.84D-11 OVMax= 7.04D-07 Cycle 7 Pass 1 IDiag 1: RMSU= 6.13D-09 CP: 1.00D+00 1.31D+00 1.25D+00 9.05D-01 9.02D-01 CP: 9.55D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -534.300489353415 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.52D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -534.300489353415 IErMin= 7 ErrMin= 4.52D-08 ErrMax= 4.52D-08 EMaxC= 1.00D-01 BMatC= 4.75D-13 BMatP= 4.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-03 0.302D-03-0.137D-01-0.205D-01 0.139D-01 0.234D+00 Coeff-Com: 0.786D+00 Coeff: 0.162D-03 0.302D-03-0.137D-01-0.205D-01 0.139D-01 0.234D+00 Coeff: 0.786D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=5.36D-09 MaxDP=1.13D-07 DE=-1.36D-12 OVMax= 4.23D-07 Error on total polarization charges = 0.00473 SCF Done: E(RwB97XD) = -534.300489353 A.U. after 7 cycles Convg = 0.5360D-08 -V/T = 2.0042 KE= 5.320520988374D+02 PE=-2.379466626381D+03 EE= 7.488644483252D+02 Leave Link 502 at Sat Feb 14 03:31:08 2015, MaxMem= 5426380800 cpu: 125.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 217 Leave Link 701 at Sat Feb 14 03:31:10 2015, MaxMem= 5426380800 cpu: 14.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 14 03:31:10 2015, MaxMem= 5426380800 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 14 03:31:14 2015, MaxMem= 5426380800 cpu: 42.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l716.exe) Dipole = 1.03566013D-04-6.28787376D-05 1.38062232D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000011258 -0.000009500 -0.000001127 2 8 0.000011292 0.000008855 -0.000002273 3 6 0.000002793 0.000022160 -0.000000628 4 6 -0.000002689 -0.000022594 0.000000957 5 6 0.000010242 -0.000009598 0.000009068 6 8 0.000004355 0.000011610 -0.000001247 7 6 -0.000010394 0.000011486 0.000003985 8 8 -0.000004025 -0.000012652 0.000000429 9 6 0.000012070 -0.000013363 -0.000002611 10 1 0.000007281 -0.000012511 -0.000001189 11 1 -0.000001793 -0.000016843 0.000000546 12 1 0.000007409 -0.000016715 -0.000001421 13 6 -0.000012221 0.000013124 -0.000002529 14 1 -0.000007357 0.000012479 -0.000001236 15 1 0.000001763 0.000016830 0.000000589 16 1 -0.000007414 0.000016722 -0.000001373 17 1 0.000003942 -0.000005617 0.000000068 18 1 -0.000003995 0.000006126 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022594 RMS 0.000009372 Leave Link 716 at Sat Feb 14 03:31:14 2015, MaxMem= 5426380800 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008900 RMS 0.000002792 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27920D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 2.82D-08 DEPred=-3.48D-08 R=-8.12D-01 Trust test=-8.12D-01 RLast= 3.24D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 1 0 Eigenvalues --- 0.00249 0.00600 0.00877 0.01177 0.01946 Eigenvalues --- 0.03514 0.04344 0.04992 0.05485 0.05675 Eigenvalues --- 0.05795 0.05830 0.05894 0.05921 0.05939 Eigenvalues --- 0.08637 0.08792 0.15959 0.16000 0.16000 Eigenvalues --- 0.16004 0.16253 0.16309 0.17380 0.17550 Eigenvalues --- 0.19738 0.20880 0.24360 0.25023 0.25621 Eigenvalues --- 0.28745 0.30107 0.31103 0.32837 0.33823 Eigenvalues --- 0.33830 0.34527 0.34541 0.34566 0.34593 Eigenvalues --- 0.34650 0.34928 0.37294 0.39519 0.52136 Eigenvalues --- 0.56094 0.98302 1.03637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.45034822D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.43507 -0.34690 -0.02199 -0.06563 -0.00054 Iteration 1 RMS(Cart)= 0.00042442 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.72100 0.00000 -0.00004 0.00001 -0.00003 2.72097 R2 2.53098 0.00000 -0.00005 0.00002 -0.00003 2.53095 R3 2.72100 0.00000 -0.00004 0.00001 -0.00003 2.72097 R4 2.53098 0.00000 -0.00005 0.00002 -0.00003 2.53095 R5 2.88765 -0.00001 0.00003 -0.00005 -0.00001 2.88764 R6 2.85797 0.00000 0.00000 0.00001 0.00001 2.85799 R7 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 R8 2.88765 -0.00001 0.00004 -0.00005 -0.00001 2.88764 R9 2.85797 0.00000 0.00000 0.00001 0.00001 2.85799 R10 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 R11 2.26393 0.00000 0.00002 0.00000 0.00002 2.26395 R12 2.26393 0.00001 0.00002 0.00000 0.00002 2.26395 R13 2.06416 0.00000 0.00000 0.00001 0.00000 2.06416 R14 2.06318 0.00000 0.00001 -0.00002 -0.00001 2.06317 R15 2.06479 0.00000 0.00000 0.00001 0.00001 2.06480 R16 2.06416 0.00000 0.00000 0.00001 0.00000 2.06416 R17 2.06318 0.00000 0.00001 -0.00001 -0.00001 2.06317 R18 2.06479 0.00000 0.00000 0.00001 0.00001 2.06480 A1 2.07117 -0.00001 0.00002 -0.00002 0.00000 2.07117 A2 2.07117 -0.00001 0.00002 -0.00002 0.00000 2.07117 A3 1.92068 0.00000 0.00003 0.00003 0.00006 1.92074 A4 1.88002 0.00000 0.00004 -0.00005 -0.00001 1.88000 A5 1.88722 0.00000 0.00002 -0.00002 0.00000 1.88722 A6 1.97162 0.00000 -0.00006 0.00000 -0.00006 1.97157 A7 1.87869 0.00000 -0.00003 0.00004 0.00000 1.87869 A8 1.92419 0.00000 0.00001 -0.00001 0.00001 1.92420 A9 1.92068 0.00000 0.00003 0.00003 0.00006 1.92074 A10 1.88002 0.00000 0.00004 -0.00005 -0.00001 1.88000 A11 1.88722 0.00000 0.00002 -0.00002 0.00000 1.88722 A12 1.97162 0.00000 -0.00006 0.00000 -0.00006 1.97157 A13 1.87868 0.00000 -0.00003 0.00004 0.00000 1.87869 A14 1.92419 0.00000 0.00001 -0.00001 0.00001 1.92420 A15 2.00664 0.00001 0.00004 0.00003 0.00007 2.00670 A16 2.10773 0.00000 0.00000 0.00000 0.00000 2.10772 A17 2.16880 0.00000 -0.00003 -0.00003 -0.00006 2.16874 A18 2.00664 0.00001 0.00004 0.00003 0.00006 2.00670 A19 2.10773 0.00000 0.00000 0.00000 0.00000 2.10772 A20 2.16880 0.00000 -0.00004 -0.00003 -0.00006 2.16874 A21 1.91041 0.00000 0.00000 -0.00003 -0.00003 1.91038 A22 1.91298 0.00000 0.00004 -0.00004 0.00000 1.91298 A23 1.92936 0.00000 0.00001 0.00002 0.00003 1.92938 A24 1.90428 0.00000 -0.00003 0.00003 0.00000 1.90428 A25 1.90804 0.00000 0.00000 0.00001 0.00001 1.90805 A26 1.89855 0.00000 -0.00001 0.00001 -0.00001 1.89854 A27 1.91041 0.00000 0.00000 -0.00003 -0.00003 1.91038 A28 1.91299 0.00000 0.00004 -0.00004 0.00000 1.91298 A29 1.92935 0.00000 0.00001 0.00002 0.00003 1.92938 A30 1.90428 0.00000 -0.00003 0.00003 0.00000 1.90428 A31 1.90804 0.00000 0.00000 0.00001 0.00001 1.90805 A32 1.89855 0.00000 -0.00001 0.00001 -0.00001 1.89854 D1 0.82341 0.00000 -0.00005 -0.00003 -0.00008 0.82333 D2 2.97968 0.00000 -0.00008 -0.00004 -0.00012 2.97956 D3 -1.22417 0.00000 -0.00004 -0.00008 -0.00012 -1.22429 D4 -0.13006 0.00000 -0.00015 -0.00005 -0.00020 -0.13026 D5 3.00451 0.00000 -0.00013 -0.00004 -0.00017 3.00434 D6 0.82340 0.00000 -0.00005 -0.00003 -0.00008 0.82332 D7 2.97968 0.00000 -0.00008 -0.00004 -0.00012 2.97956 D8 -1.22417 0.00000 -0.00004 -0.00008 -0.00012 -1.22429 D9 -0.13006 0.00000 -0.00015 -0.00005 -0.00020 -0.13026 D10 3.00448 0.00000 -0.00013 -0.00004 -0.00017 3.00431 D11 -0.69223 0.00000 0.00020 0.00008 0.00028 -0.69195 D12 2.45670 0.00000 0.00018 0.00007 0.00025 2.45695 D13 -2.79410 0.00000 0.00017 0.00012 0.00029 -2.79381 D14 0.35482 0.00000 0.00015 0.00011 0.00026 0.35509 D15 1.36065 0.00000 0.00022 0.00010 0.00032 1.36096 D16 -1.77361 0.00000 0.00020 0.00009 0.00029 -1.77333 D17 1.02318 0.00000 -0.00038 -0.00025 -0.00064 1.02254 D18 3.11110 0.00000 -0.00040 -0.00026 -0.00065 3.11044 D19 -1.07951 0.00000 -0.00038 -0.00026 -0.00065 -1.08016 D20 -3.13506 0.00000 -0.00036 -0.00025 -0.00061 -3.13567 D21 -1.04715 0.00000 -0.00037 -0.00025 -0.00062 -1.04777 D22 1.04543 0.00000 -0.00036 -0.00025 -0.00061 1.04481 D23 -1.03241 0.00000 -0.00043 -0.00020 -0.00063 -1.03304 D24 1.05551 0.00000 -0.00044 -0.00020 -0.00065 1.05486 D25 -3.13510 0.00000 -0.00043 -0.00021 -0.00064 -3.13574 D26 -0.69223 0.00000 0.00020 0.00008 0.00028 -0.69195 D27 2.45666 0.00000 0.00018 0.00007 0.00025 2.45691 D28 -2.79410 0.00000 0.00017 0.00012 0.00029 -2.79381 D29 0.35479 0.00000 0.00016 0.00011 0.00026 0.35505 D30 1.36065 0.00000 0.00022 0.00010 0.00032 1.36097 D31 -1.77364 0.00000 0.00020 0.00009 0.00029 -1.77336 D32 1.02318 0.00000 -0.00039 -0.00025 -0.00064 1.02255 D33 3.11110 0.00000 -0.00040 -0.00025 -0.00065 3.11044 D34 -1.07951 0.00000 -0.00038 -0.00026 -0.00065 -1.08016 D35 -3.13506 0.00000 -0.00036 -0.00025 -0.00060 -3.13567 D36 -1.04715 0.00000 -0.00037 -0.00025 -0.00062 -1.04777 D37 1.04543 0.00000 -0.00036 -0.00025 -0.00061 1.04481 D38 -1.03241 0.00000 -0.00043 -0.00020 -0.00063 -1.03304 D39 1.05550 0.00000 -0.00044 -0.00020 -0.00065 1.05486 D40 -3.13511 0.00000 -0.00043 -0.00021 -0.00064 -3.13575 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001709 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-1.248936D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4399 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3393 -DE/DX = 0.0 ! ! R3 R(2,4) 1.4399 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3393 -DE/DX = 0.0 ! ! R5 R(3,5) 1.5281 -DE/DX = 0.0 ! ! R6 R(3,13) 1.5124 -DE/DX = 0.0 ! ! R7 R(3,18) 1.099 -DE/DX = 0.0 ! ! R8 R(4,7) 1.5281 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5124 -DE/DX = 0.0 ! ! R10 R(4,17) 1.099 -DE/DX = 0.0 ! ! R11 R(5,6) 1.198 -DE/DX = 0.0 ! ! R12 R(7,8) 1.198 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0923 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0926 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0923 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0918 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0926 -DE/DX = 0.0 ! ! A1 A(3,1,7) 118.6691 -DE/DX = 0.0 ! ! A2 A(4,2,5) 118.6691 -DE/DX = 0.0 ! ! A3 A(1,3,5) 110.0469 -DE/DX = 0.0 ! ! A4 A(1,3,13) 107.717 -DE/DX = 0.0 ! ! A5 A(1,3,18) 108.1298 -DE/DX = 0.0 ! ! A6 A(5,3,13) 112.9656 -DE/DX = 0.0 ! ! A7 A(5,3,18) 107.6408 -DE/DX = 0.0 ! ! A8 A(13,3,18) 110.2481 -DE/DX = 0.0 ! ! A9 A(2,4,7) 110.0469 -DE/DX = 0.0 ! ! A10 A(2,4,9) 107.7171 -DE/DX = 0.0 ! ! A11 A(2,4,17) 108.1299 -DE/DX = 0.0 ! ! A12 A(7,4,9) 112.9656 -DE/DX = 0.0 ! ! A13 A(7,4,17) 107.6407 -DE/DX = 0.0 ! ! A14 A(9,4,17) 110.2481 -DE/DX = 0.0 ! ! A15 A(2,5,3) 114.9717 -DE/DX = 0.0 ! ! A16 A(2,5,6) 120.7638 -DE/DX = 0.0 ! ! A17 A(3,5,6) 124.2631 -DE/DX = 0.0 ! ! A18 A(1,7,4) 114.9717 -DE/DX = 0.0 ! ! A19 A(1,7,8) 120.7638 -DE/DX = 0.0 ! ! A20 A(4,7,8) 124.2631 -DE/DX = 0.0 ! ! A21 A(4,9,10) 109.4586 -DE/DX = 0.0 ! ! A22 A(4,9,11) 109.6059 -DE/DX = 0.0 ! ! A23 A(4,9,12) 110.5439 -DE/DX = 0.0 ! ! A24 A(10,9,11) 109.107 -DE/DX = 0.0 ! ! A25 A(10,9,12) 109.3228 -DE/DX = 0.0 ! ! A26 A(11,9,12) 108.7786 -DE/DX = 0.0 ! ! A27 A(3,13,14) 109.4586 -DE/DX = 0.0 ! ! A28 A(3,13,15) 109.606 -DE/DX = 0.0 ! ! A29 A(3,13,16) 110.5438 -DE/DX = 0.0 ! ! A30 A(14,13,15) 109.107 -DE/DX = 0.0 ! ! A31 A(14,13,16) 109.3228 -DE/DX = 0.0 ! ! A32 A(15,13,16) 108.7786 -DE/DX = 0.0 ! ! D1 D(7,1,3,5) 47.1778 -DE/DX = 0.0 ! ! D2 D(7,1,3,13) 170.7231 -DE/DX = 0.0 ! ! D3 D(7,1,3,18) -70.1399 -DE/DX = 0.0 ! ! D4 D(3,1,7,4) -7.452 -DE/DX = 0.0 ! ! D5 D(3,1,7,8) 172.1458 -DE/DX = 0.0 ! ! D6 D(5,2,4,7) 47.1776 -DE/DX = 0.0 ! ! D7 D(5,2,4,9) 170.723 -DE/DX = 0.0 ! ! D8 D(5,2,4,17) -70.1399 -DE/DX = 0.0 ! ! D9 D(4,2,5,3) -7.4518 -DE/DX = 0.0 ! ! D10 D(4,2,5,6) 172.1441 -DE/DX = 0.0 ! ! D11 D(1,3,5,2) -39.6619 -DE/DX = 0.0 ! ! D12 D(1,3,5,6) 140.7583 -DE/DX = 0.0 ! ! D13 D(13,3,5,2) -160.0902 -DE/DX = 0.0 ! ! D14 D(13,3,5,6) 20.33 -DE/DX = 0.0 ! ! D15 D(18,3,5,2) 77.9593 -DE/DX = 0.0 ! ! D16 D(18,3,5,6) -101.6205 -DE/DX = 0.0 ! ! D17 D(1,3,13,14) 58.6241 -DE/DX = 0.0 ! ! D18 D(1,3,13,15) 178.2528 -DE/DX = 0.0 ! ! D19 D(1,3,13,16) -61.8515 -DE/DX = 0.0 ! ! D20 D(5,3,13,14) -179.6259 -DE/DX = 0.0 ! ! D21 D(5,3,13,15) -59.9972 -DE/DX = 0.0 ! ! D22 D(5,3,13,16) 59.8985 -DE/DX = 0.0 ! ! D23 D(18,3,13,14) -59.1527 -DE/DX = 0.0 ! ! D24 D(18,3,13,15) 60.4761 -DE/DX = 0.0 ! ! D25 D(18,3,13,16) -179.6282 -DE/DX = 0.0 ! ! D26 D(2,4,7,1) -39.6617 -DE/DX = 0.0 ! ! D27 D(2,4,7,8) 140.7564 -DE/DX = 0.0 ! ! D28 D(9,4,7,1) -160.0902 -DE/DX = 0.0 ! ! D29 D(9,4,7,8) 20.328 -DE/DX = 0.0 ! ! D30 D(17,4,7,1) 77.9595 -DE/DX = 0.0 ! ! D31 D(17,4,7,8) -101.6223 -DE/DX = 0.0 ! ! D32 D(2,4,9,10) 58.6241 -DE/DX = 0.0 ! ! D33 D(2,4,9,11) 178.2528 -DE/DX = 0.0 ! ! D34 D(2,4,9,12) -61.8516 -DE/DX = 0.0 ! ! D35 D(7,4,9,10) -179.6258 -DE/DX = 0.0 ! ! D36 D(7,4,9,11) -59.9971 -DE/DX = 0.0 ! ! D37 D(7,4,9,12) 59.8986 -DE/DX = 0.0 ! ! D38 D(17,4,9,10) -59.1527 -DE/DX = 0.0 ! ! D39 D(17,4,9,11) 60.4759 -DE/DX = 0.0 ! ! D40 D(17,4,9,12) -179.6284 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 8 0.007 Angstoms. Leave Link 103 at Sat Feb 14 03:31:15 2015, MaxMem= 5426380800 cpu: 8.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.258990 -1.341640 -0.110036 2 8 0 0.258971 1.341631 -0.109972 3 6 0 -1.259733 -0.461883 0.435697 4 6 0 1.259797 0.461831 0.435542 5 6 0 -1.025493 0.966214 -0.054907 6 8 0 -1.899281 1.723759 -0.367755 7 6 0 1.025483 -0.966229 -0.055135 8 8 0 1.899222 -1.723739 -0.368203 9 6 0 2.614871 1.006111 0.042080 10 1 0 2.723996 2.022943 0.425847 11 1 0 3.399718 0.377482 0.467331 12 1 0 2.722966 1.016468 -1.045153 13 6 0 -2.614866 -1.006133 0.042397 14 1 0 -2.723932 -2.022995 0.426101 15 1 0 -3.399650 -0.377538 0.467813 16 1 0 -2.723122 -1.016405 -1.044821 17 1 0 1.153747 0.459756 1.529438 18 1 0 -1.153516 -0.459894 1.529576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.732805 0.000000 3 C 1.439890 2.420099 0.000000 4 C 2.420099 1.439890 2.683520 0.000000 5 C 2.432439 1.339335 1.528078 2.391128 0.000000 6 O 3.486208 2.206927 2.414868 3.495357 1.198021 7 C 1.339335 2.432439 2.391128 1.528078 2.817949 8 O 2.206927 3.486201 3.495358 2.414868 3.985970 9 C 3.714048 2.384524 4.162030 1.512375 3.641875 10 H 4.528332 2.612974 4.695163 2.140337 3.925107 11 H 4.083488 3.335738 4.734556 2.141819 4.494645 12 H 3.914994 2.655478 4.498925 2.154285 3.877377 13 C 2.384524 3.714048 1.512375 4.162030 2.534902 14 H 2.612973 4.528332 2.140337 4.695162 3.471518 15 H 3.335738 4.083489 2.141819 4.734557 2.777684 16 H 2.655475 3.914991 2.154283 4.498923 2.791532 17 H 2.815799 2.065427 2.805454 1.099026 2.741484 18 H 2.065426 2.815799 1.099026 2.805453 2.135594 6 7 8 9 10 6 O 0.000000 7 C 3.985977 0.000000 8 O 5.129705 1.198021 0.000000 9 C 4.589178 2.534902 2.851766 0.000000 10 H 4.700426 3.471518 3.917703 1.092307 0.000000 11 H 5.530753 2.777683 2.713805 1.091786 1.779288 12 H 4.724859 2.791535 2.940332 1.092642 1.782368 13 C 2.851771 3.641874 4.589176 5.603505 6.150266 14 H 3.917707 3.925106 4.700428 6.150266 6.785981 15 H 2.713804 4.494645 5.530753 6.186291 6.577470 16 H 2.940346 3.877375 4.724849 5.810860 6.408713 17 H 3.810253 2.135592 2.987378 2.155371 2.475308 18 H 2.987369 2.741481 3.810260 4.308428 4.734743 11 12 13 14 15 11 H 0.000000 12 H 1.775924 0.000000 13 C 6.186289 5.810863 0.000000 14 H 6.577468 6.408714 1.092306 0.000000 15 H 6.841159 6.459005 1.091786 1.779288 0.000000 16 H 6.459001 5.813127 1.092642 1.782368 1.775924 17 H 2.485805 3.066088 4.308429 4.734744 4.749898 18 H 4.749895 4.882211 2.155371 2.475308 2.485808 16 17 18 16 H 0.000000 17 H 4.882210 0.000000 18 H 3.066087 2.483791 0.000000 Stoichiometry C6H8O4 Framework group C1[X(C6H8O4)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.53D-16 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.259277 -1.341576 -0.112437 2 8 0 0.259261 1.341583 -0.112372 3 6 0 -1.259831 -0.461604 0.433296 4 6 0 1.259897 0.461569 0.433142 5 6 0 -1.025285 0.966443 -0.057308 6 8 0 -1.898910 1.724176 -0.370156 7 6 0 1.025276 -0.966441 -0.057536 8 8 0 1.898852 -1.724139 -0.370604 9 6 0 2.615088 1.005557 0.039680 10 1 0 2.724431 2.022366 0.423447 11 1 0 3.399800 0.376759 0.464931 12 1 0 2.723185 1.015891 -1.047553 13 6 0 -2.615081 -1.005563 0.039996 14 1 0 -2.724366 -2.022402 0.423700 15 1 0 -3.399730 -0.376799 0.465413 16 1 0 -2.723340 -1.015812 -1.047222 17 1 0 1.153846 0.459516 1.527037 18 1 0 -1.153614 -0.459637 1.527175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1930261 1.2031621 0.8199610 Leave Link 202 at Sat Feb 14 03:31:16 2015, MaxMem= 5426380800 cpu: 0.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.32441 -19.32441 -19.26102 -19.26102 -10.45661 Alpha occ. eigenvalues -- -10.45660 -10.39871 -10.39868 -10.30392 -10.30392 Alpha occ. eigenvalues -- -1.26211 -1.23078 -1.16072 -1.16028 -0.92430 Alpha occ. eigenvalues -- -0.90553 -0.78913 -0.78554 -0.74558 -0.68904 Alpha occ. eigenvalues -- -0.66123 -0.63553 -0.59374 -0.56748 -0.55455 Alpha occ. eigenvalues -- -0.54655 -0.52571 -0.52454 -0.51004 -0.49798 Alpha occ. eigenvalues -- -0.49144 -0.48036 -0.47162 -0.45565 -0.42898 Alpha occ. eigenvalues -- -0.42334 -0.38181 -0.37778 Alpha virt. eigenvalues -- 0.04538 0.04852 0.13202 0.15446 0.16140 Alpha virt. eigenvalues -- 0.17346 0.18064 0.19955 0.20671 0.20918 Alpha virt. eigenvalues -- 0.21499 0.21826 0.22417 0.23523 0.24634 Alpha virt. eigenvalues -- 0.26087 0.27268 0.27446 0.27598 0.28460 Alpha virt. eigenvalues -- 0.28571 0.29894 0.30289 0.31238 0.32280 Alpha virt. eigenvalues -- 0.34326 0.36641 0.37709 0.38255 0.38322 Alpha virt. eigenvalues -- 0.43896 0.45439 0.46463 0.48143 0.52130 Alpha virt. eigenvalues -- 0.56883 0.59446 0.65903 0.68143 0.71009 Alpha virt. eigenvalues -- 0.72756 0.72952 0.76674 0.78866 0.80600 Alpha virt. eigenvalues -- 0.81804 0.83021 0.83773 0.87231 0.88016 Alpha virt. eigenvalues -- 0.89111 0.93033 0.94261 0.94866 0.98323 Alpha virt. eigenvalues -- 0.98985 1.00315 1.00445 1.03500 1.04486 Alpha virt. eigenvalues -- 1.06573 1.08031 1.08127 1.09588 1.11897 Alpha virt. eigenvalues -- 1.13278 1.13753 1.15124 1.15905 1.16780 Alpha virt. eigenvalues -- 1.19181 1.21604 1.22597 1.24492 1.29714 Alpha virt. eigenvalues -- 1.33920 1.39154 1.51508 1.53843 1.55286 Alpha virt. eigenvalues -- 1.57246 1.60722 1.62649 1.67069 1.70208 Alpha virt. eigenvalues -- 1.71333 1.79485 1.81947 1.88910 1.91413 Alpha virt. eigenvalues -- 1.92227 1.94949 1.98334 1.98887 2.02805 Alpha virt. eigenvalues -- 2.04734 2.06578 2.07731 2.12129 2.16815 Alpha virt. eigenvalues -- 2.22215 2.24924 2.26563 2.27851 2.30780 Alpha virt. eigenvalues -- 2.32879 2.39272 2.40179 2.45387 2.45941 Alpha virt. eigenvalues -- 2.59039 2.60501 2.68547 2.74616 2.89611 Alpha virt. eigenvalues -- 2.90356 2.94494 2.94835 3.02182 3.03608 Alpha virt. eigenvalues -- 3.12940 3.17117 3.22382 3.23430 3.35854 Alpha virt. eigenvalues -- 3.40297 3.40811 3.45441 3.60440 3.64298 Alpha virt. eigenvalues -- 3.78473 3.83155 3.89813 3.91812 5.02913 Alpha virt. eigenvalues -- 5.07012 5.08992 5.10444 5.16079 5.17055 Alpha virt. eigenvalues -- 5.21057 5.26996 5.52348 5.52771 5.58106 Alpha virt. eigenvalues -- 5.58904 49.95261 49.97230 50.06802 50.08389 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.333006 0.008312 0.137053 -0.126805 -0.034610 0.001376 2 O 0.008312 8.333003 -0.126805 0.137055 0.189247 -0.106030 3 C 0.137053 -0.126805 5.178215 0.003847 0.321623 -0.081246 4 C -0.126805 0.137055 0.003847 5.178214 -0.019963 0.003186 5 C -0.034610 0.189247 0.321623 -0.019963 4.710733 0.442941 6 O 0.001376 -0.106030 -0.081246 0.003186 0.442941 8.159492 7 C 0.189246 -0.034610 -0.019963 0.321623 -0.009728 0.000814 8 O -0.106031 0.001376 0.003186 -0.081246 0.000814 0.000288 9 C 0.003624 -0.051797 -0.000008 0.369867 0.003519 -0.000150 10 H -0.000069 -0.001050 -0.000025 -0.027186 0.000009 0.000021 11 H -0.000344 0.004414 0.000024 -0.022870 -0.000080 0.000013 12 H 0.000672 0.002587 -0.000004 -0.029972 -0.000313 -0.000082 13 C -0.051797 0.003624 0.369866 -0.000008 -0.034409 0.002769 14 H -0.001050 -0.000069 -0.027186 -0.000025 0.004240 0.000228 15 H 0.004414 -0.000344 -0.022870 0.000024 -0.004167 0.002301 16 H 0.002587 0.000672 -0.029972 -0.000004 -0.006123 0.001844 17 H 0.007719 -0.031947 0.000563 0.376934 -0.006575 0.000063 18 H -0.031946 0.007719 0.376935 0.000563 -0.042037 0.001627 7 8 9 10 11 12 1 O 0.189246 -0.106031 0.003624 -0.000069 -0.000344 0.000672 2 O -0.034610 0.001376 -0.051797 -0.001050 0.004414 0.002587 3 C -0.019963 0.003186 -0.000008 -0.000025 0.000024 -0.000004 4 C 0.321623 -0.081246 0.369867 -0.027186 -0.022870 -0.029972 5 C -0.009728 0.000814 0.003519 0.000009 -0.000080 -0.000313 6 O 0.000814 0.000288 -0.000150 0.000021 0.000013 -0.000082 7 C 4.710732 0.442943 -0.034409 0.004240 -0.004167 -0.006123 8 O 0.442943 8.159491 0.002769 0.000228 0.002301 0.001844 9 C -0.034409 0.002769 5.131306 0.375409 0.371211 0.382493 10 H 0.004240 0.000228 0.375409 0.487626 -0.022440 -0.023231 11 H -0.004167 0.002301 0.371211 -0.022440 0.475785 -0.021687 12 H -0.006123 0.001844 0.382493 -0.023231 -0.021687 0.475669 13 C 0.003519 -0.000150 0.000007 0.000000 0.000000 0.000001 14 H 0.000009 0.000021 0.000000 0.000000 0.000000 0.000000 15 H -0.000080 0.000013 0.000000 0.000000 0.000000 0.000000 16 H -0.000313 -0.000082 0.000001 0.000000 0.000000 0.000000 17 H -0.042037 0.001628 -0.033556 -0.003434 -0.001541 0.003404 18 H -0.006575 0.000063 -0.000010 0.000000 0.000001 0.000002 13 14 15 16 17 18 1 O -0.051797 -0.001050 0.004414 0.002587 0.007719 -0.031946 2 O 0.003624 -0.000069 -0.000344 0.000672 -0.031947 0.007719 3 C 0.369866 -0.027186 -0.022870 -0.029972 0.000563 0.376935 4 C -0.000008 -0.000025 0.000024 -0.000004 0.376934 0.000563 5 C -0.034409 0.004240 -0.004167 -0.006123 -0.006575 -0.042037 6 O 0.002769 0.000228 0.002301 0.001844 0.000063 0.001627 7 C 0.003519 0.000009 -0.000080 -0.000313 -0.042037 -0.006575 8 O -0.000150 0.000021 0.000013 -0.000082 0.001628 0.000063 9 C 0.000007 0.000000 0.000000 0.000001 -0.033556 -0.000010 10 H 0.000000 0.000000 0.000000 0.000000 -0.003434 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.001541 0.000001 12 H 0.000001 0.000000 0.000000 0.000000 0.003404 0.000002 13 C 5.131307 0.375409 0.371211 0.382494 -0.000010 -0.033556 14 H 0.375409 0.487626 -0.022440 -0.023231 0.000000 -0.003434 15 H 0.371211 -0.022440 0.475785 -0.021687 0.000001 -0.001541 16 H 0.382494 -0.023231 -0.021687 0.475670 0.000002 0.003404 17 H -0.000010 0.000000 0.000001 0.000002 0.487716 0.001652 18 H -0.033556 -0.003434 -0.001541 0.003404 0.001652 0.487714 Mulliken atomic charges: 1 1 O -0.335357 2 O -0.335358 3 C -0.083234 4 C -0.083234 5 C 0.484878 6 O -0.429453 7 C 0.484878 8 O -0.429454 9 C -0.520275 10 H 0.209903 11 H 0.219381 12 H 0.214740 13 C -0.520275 14 H 0.209903 15 H 0.219382 16 H 0.214739 17 H 0.239418 18 H 0.239419 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.335357 2 O -0.335358 3 C 0.156185 4 C 0.156184 5 C 0.484878 6 O -0.429453 7 C 0.484878 8 O -0.429454 9 C 0.123749 13 C 0.123748 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1398.8922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0002 Z= 3.5092 Tot= 3.5092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0306 YY= -71.4510 ZZ= -54.0645 XY= 13.7464 XZ= 0.0010 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1515 YY= -10.2690 ZZ= 7.1175 XY= 13.7464 XZ= 0.0010 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= -0.0012 ZZZ= 1.1964 XYY= 0.0011 XXY= -0.0012 XXZ= 8.9754 XZZ= -0.0017 YZZ= 0.0014 YYZ= 8.4610 XYZ= -4.6563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1087.7879 YYYY= -602.1212 ZZZZ= -94.9605 XXXY= 62.0817 XXXZ= 0.0417 YYYX= 41.1145 YYYZ= -0.0148 ZZZX= 0.0378 ZZZY= -0.0100 XXYY= -308.7991 XXZZ= -194.4032 YYZZ= -109.8314 XXYZ= -0.0097 YYXZ= 0.0172 ZZXY= 0.5888 N-N= 5.642495898645D+02 E-N=-2.379466622795D+03 KE= 5.320520988374D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 14 03:31:16 2015, MaxMem= 5426380800 cpu: 5.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l9999.exe) 1\1\ RAL UV 1000-SLATER\FOpt\RwB97XD\Gen\C6H8O4\AB3\14-Feb-2015\0\\#p opt freq=NoRaman rwb97xd gen scrf=(cpcm,solvent=toluene) geom=(nocrowd ) temperature=373.15\\MDJ5\\0,1\O,-0.2589896116,-1.3416400446,-0.11003 63199\O,0.2589713845,1.3416305493,-0.1099715943\C,-1.259732953,-0.4618 831814,0.4356965052\C,1.2597971199,0.4618314613,0.4355421734\C,-1.0254 931166,0.9662140546,-0.054907448\O,-1.8992811145,1.7237593943,-0.36775 50898\C,1.0254829835,-0.9662285199,-0.0551349763\O,1.899221813,-1.7237 389989,-0.3682033121\C,2.6148711225,1.0061110534,0.0420801612\H,2.7239 955463,2.022943488,0.4258473255\H,3.3997180127,0.3774819581,0.46733123 31\H,2.722965858,1.0164680427,-1.0451527724\C,-2.6148656991,-1.0061329 45,0.04239659\H,-2.723931853,-2.0229954138,0.4261006033\H,-3.399649999 2,-0.3775378259,0.4678131283\H,-2.7231219362,-1.0164053218,-1.04482118 97\H,1.1537465135,0.4597558866,1.5294379911\H,-1.1535160708,-0.4598936 37,1.5295759915\\Version=EM64L-G09RevC.01\State=1-A\HF=-534.3004894\RM SD=5.360e-09\RMSF=9.372e-06\Dipole=0.0001036,-0.0000629,1.3806223\Quad rupole=2.3386379,-7.6303404,5.2917025,10.2222599,0.0007109,-0.0013665\ PG=C01 [X(C6H8O4)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Leave Link 9999 at Sat Feb 14 03:31:17 2015, MaxMem= 5426380800 cpu: 1.1 Job cpu time: 0 days 0 hours 31 minutes 49.9 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 14 03:31:17 2015. (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l1.exe) Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq ------------------------------------------------------------------- 1/4=131072,10=4,29=7,30=1,38=1,40=1,112=373150/1,3; 2/4=131072,12=1,40=1/2; 3/4=131072,5=7,6=2,11=2,14=-4,16=1,25=1,30=1,67=1,70=2,71=2,72=13,74=-58,82=7,116=1/1,2,3; 4/4=131072,5=101/1; 5/4=131072,5=2,53=13,98=1/2; 8/4=131072,6=4,10=90,11=11/1; 11/4=131072,6=1,8=1,9=11,15=111,16=1/1,2,10; 10/4=131072,6=1/2; 6/4=131072,7=2,8=2,9=2,10=2,18=1,28=1/1; 7/4=131072,8=1,10=1,25=1/1,2,3,16; 1/4=131072,10=4,30=1/3; 99/4=131072/99; Leave Link 1 at Sat Feb 14 03:31:17 2015, MaxMem= 5426380800 cpu: 1.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l101.exe) Structure from the checkpoint file: /scratch/ab3/LSF_39733/Gau-306155.chk ---- MDJ5 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-0.2589896116,-1.3416400446,-0.1100363199 O,0,0.2589713845,1.3416305493,-0.1099715943 C,0,-1.259732953,-0.4618831814,0.4356965052 C,0,1.2597971199,0.4618314613,0.4355421734 C,0,-1.0254931166,0.9662140546,-0.054907448 O,0,-1.8992811145,1.7237593943,-0.3677550898 C,0,1.0254829835,-0.9662285199,-0.0551349763 O,0,1.899221813,-1.7237389989,-0.3682033121 C,0,2.6148711225,1.0061110534,0.0420801612 H,0,2.7239955463,2.022943488,0.4258473255 H,0,3.3997180127,0.3774819581,0.4673312331 H,0,2.722965858,1.0164680427,-1.0451527724 C,0,-2.6148656991,-1.006132945,0.04239659 H,0,-2.723931853,-2.0229954138,0.4261006033 H,0,-3.3996499992,-0.3775378259,0.4678131283 H,0,-2.7231219362,-1.0164053218,-1.0448211897 H,0,1.1537465135,0.4597558866,1.5294379911 H,0,-1.1535160708,-0.459893637,1.5295759915 Recover connectivity data from disk. NAtoms= 18 NQM= 0 NQMF= 0 NMMI= 18 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= 16 16 12 12 12 16 12 16 12 1 AtmWgt= 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 0 0 0 0 0 0 0 1 AtZEff= -5.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -5.6000000 -3.6000000 -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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 Atom 11 12 13 14 15 16 17 18 IAtWgt= 1 1 12 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 1 1 1 1 1 AtZEff= -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Sat Feb 14 03:31:19 2015, MaxMem= 5426380800 cpu: 13.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4399 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.3393 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.4399 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3393 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.5281 calculate D2E/DX2 analytically ! ! R6 R(3,13) 1.5124 calculate D2E/DX2 analytically ! ! R7 R(3,18) 1.099 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.5281 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.5124 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.099 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.198 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.198 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0923 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0918 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.0926 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0923 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0918 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0926 calculate D2E/DX2 analytically ! ! A1 A(3,1,7) 118.6691 calculate D2E/DX2 analytically ! ! A2 A(4,2,5) 118.6691 calculate D2E/DX2 analytically ! ! A3 A(1,3,5) 110.0469 calculate D2E/DX2 analytically ! ! A4 A(1,3,13) 107.717 calculate D2E/DX2 analytically ! ! A5 A(1,3,18) 108.1298 calculate D2E/DX2 analytically ! ! A6 A(5,3,13) 112.9656 calculate D2E/DX2 analytically ! ! A7 A(5,3,18) 107.6408 calculate D2E/DX2 analytically ! ! A8 A(13,3,18) 110.2481 calculate D2E/DX2 analytically ! ! A9 A(2,4,7) 110.0469 calculate D2E/DX2 analytically ! ! A10 A(2,4,9) 107.7171 calculate D2E/DX2 analytically ! ! A11 A(2,4,17) 108.1299 calculate D2E/DX2 analytically ! ! A12 A(7,4,9) 112.9656 calculate D2E/DX2 analytically ! ! A13 A(7,4,17) 107.6407 calculate D2E/DX2 analytically ! ! A14 A(9,4,17) 110.2481 calculate D2E/DX2 analytically ! ! A15 A(2,5,3) 114.9717 calculate D2E/DX2 analytically ! ! A16 A(2,5,6) 120.7638 calculate D2E/DX2 analytically ! ! A17 A(3,5,6) 124.2631 calculate D2E/DX2 analytically ! ! A18 A(1,7,4) 114.9717 calculate D2E/DX2 analytically ! ! A19 A(1,7,8) 120.7638 calculate D2E/DX2 analytically ! ! A20 A(4,7,8) 124.2631 calculate D2E/DX2 analytically ! ! A21 A(4,9,10) 109.4586 calculate D2E/DX2 analytically ! ! A22 A(4,9,11) 109.6059 calculate D2E/DX2 analytically ! ! A23 A(4,9,12) 110.5439 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 109.107 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 109.3228 calculate D2E/DX2 analytically ! ! A26 A(11,9,12) 108.7786 calculate D2E/DX2 analytically ! ! A27 A(3,13,14) 109.4586 calculate D2E/DX2 analytically ! ! A28 A(3,13,15) 109.606 calculate D2E/DX2 analytically ! ! A29 A(3,13,16) 110.5438 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 109.107 calculate D2E/DX2 analytically ! ! A31 A(14,13,16) 109.3228 calculate D2E/DX2 analytically ! ! A32 A(15,13,16) 108.7786 calculate D2E/DX2 analytically ! ! D1 D(7,1,3,5) 47.1778 calculate D2E/DX2 analytically ! ! D2 D(7,1,3,13) 170.7231 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,18) -70.1399 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,4) -7.452 calculate D2E/DX2 analytically ! ! D5 D(3,1,7,8) 172.1458 calculate D2E/DX2 analytically ! ! D6 D(5,2,4,7) 47.1776 calculate D2E/DX2 analytically ! ! D7 D(5,2,4,9) 170.723 calculate D2E/DX2 analytically ! ! D8 D(5,2,4,17) -70.1399 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,3) -7.4518 calculate D2E/DX2 analytically ! ! D10 D(4,2,5,6) 172.1441 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,2) -39.6619 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,6) 140.7583 calculate D2E/DX2 analytically ! ! D13 D(13,3,5,2) -160.0902 calculate D2E/DX2 analytically ! ! D14 D(13,3,5,6) 20.33 calculate D2E/DX2 analytically ! ! D15 D(18,3,5,2) 77.9593 calculate D2E/DX2 analytically ! ! D16 D(18,3,5,6) -101.6205 calculate D2E/DX2 analytically ! ! D17 D(1,3,13,14) 58.6241 calculate D2E/DX2 analytically ! ! D18 D(1,3,13,15) 178.2528 calculate D2E/DX2 analytically ! ! D19 D(1,3,13,16) -61.8515 calculate D2E/DX2 analytically ! ! D20 D(5,3,13,14) -179.6259 calculate D2E/DX2 analytically ! ! D21 D(5,3,13,15) -59.9972 calculate D2E/DX2 analytically ! ! D22 D(5,3,13,16) 59.8985 calculate D2E/DX2 analytically ! ! D23 D(18,3,13,14) -59.1527 calculate D2E/DX2 analytically ! ! D24 D(18,3,13,15) 60.4761 calculate D2E/DX2 analytically ! ! D25 D(18,3,13,16) -179.6282 calculate D2E/DX2 analytically ! ! D26 D(2,4,7,1) -39.6617 calculate D2E/DX2 analytically ! ! D27 D(2,4,7,8) 140.7564 calculate D2E/DX2 analytically ! ! D28 D(9,4,7,1) -160.0902 calculate D2E/DX2 analytically ! ! D29 D(9,4,7,8) 20.328 calculate D2E/DX2 analytically ! ! D30 D(17,4,7,1) 77.9595 calculate D2E/DX2 analytically ! ! D31 D(17,4,7,8) -101.6223 calculate D2E/DX2 analytically ! ! D32 D(2,4,9,10) 58.6241 calculate D2E/DX2 analytically ! ! D33 D(2,4,9,11) 178.2528 calculate D2E/DX2 analytically ! ! D34 D(2,4,9,12) -61.8516 calculate D2E/DX2 analytically ! ! D35 D(7,4,9,10) -179.6258 calculate D2E/DX2 analytically ! ! D36 D(7,4,9,11) -59.9971 calculate D2E/DX2 analytically ! ! D37 D(7,4,9,12) 59.8986 calculate D2E/DX2 analytically ! ! D38 D(17,4,9,10) -59.1527 calculate D2E/DX2 analytically ! ! D39 D(17,4,9,11) 60.4759 calculate D2E/DX2 analytically ! ! D40 D(17,4,9,12) -179.6284 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 14 03:31:19 2015, MaxMem= 5426380800 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.258990 -1.341640 -0.110036 2 8 0 0.258971 1.341631 -0.109972 3 6 0 -1.259733 -0.461883 0.435697 4 6 0 1.259797 0.461831 0.435542 5 6 0 -1.025493 0.966214 -0.054907 6 8 0 -1.899281 1.723759 -0.367755 7 6 0 1.025483 -0.966229 -0.055135 8 8 0 1.899222 -1.723739 -0.368203 9 6 0 2.614871 1.006111 0.042080 10 1 0 2.723996 2.022943 0.425847 11 1 0 3.399718 0.377482 0.467331 12 1 0 2.722966 1.016468 -1.045153 13 6 0 -2.614866 -1.006133 0.042397 14 1 0 -2.723932 -2.022995 0.426101 15 1 0 -3.399650 -0.377538 0.467813 16 1 0 -2.723122 -1.016405 -1.044821 17 1 0 1.153747 0.459756 1.529438 18 1 0 -1.153516 -0.459894 1.529576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.732805 0.000000 3 C 1.439890 2.420099 0.000000 4 C 2.420099 1.439890 2.683520 0.000000 5 C 2.432439 1.339335 1.528078 2.391128 0.000000 6 O 3.486208 2.206927 2.414868 3.495357 1.198021 7 C 1.339335 2.432439 2.391128 1.528078 2.817949 8 O 2.206927 3.486201 3.495358 2.414868 3.985970 9 C 3.714048 2.384524 4.162030 1.512375 3.641875 10 H 4.528332 2.612974 4.695163 2.140337 3.925107 11 H 4.083488 3.335738 4.734556 2.141819 4.494645 12 H 3.914994 2.655478 4.498925 2.154285 3.877377 13 C 2.384524 3.714048 1.512375 4.162030 2.534902 14 H 2.612973 4.528332 2.140337 4.695162 3.471518 15 H 3.335738 4.083489 2.141819 4.734557 2.777684 16 H 2.655475 3.914991 2.154283 4.498923 2.791532 17 H 2.815799 2.065427 2.805454 1.099026 2.741484 18 H 2.065426 2.815799 1.099026 2.805453 2.135594 6 7 8 9 10 6 O 0.000000 7 C 3.985977 0.000000 8 O 5.129705 1.198021 0.000000 9 C 4.589178 2.534902 2.851766 0.000000 10 H 4.700426 3.471518 3.917703 1.092307 0.000000 11 H 5.530753 2.777683 2.713805 1.091786 1.779288 12 H 4.724859 2.791535 2.940332 1.092642 1.782368 13 C 2.851771 3.641874 4.589176 5.603505 6.150266 14 H 3.917707 3.925106 4.700428 6.150266 6.785981 15 H 2.713804 4.494645 5.530753 6.186291 6.577470 16 H 2.940346 3.877375 4.724849 5.810860 6.408713 17 H 3.810253 2.135592 2.987378 2.155371 2.475308 18 H 2.987369 2.741481 3.810260 4.308428 4.734743 11 12 13 14 15 11 H 0.000000 12 H 1.775924 0.000000 13 C 6.186289 5.810863 0.000000 14 H 6.577468 6.408714 1.092306 0.000000 15 H 6.841159 6.459005 1.091786 1.779288 0.000000 16 H 6.459001 5.813127 1.092642 1.782368 1.775924 17 H 2.485805 3.066088 4.308429 4.734744 4.749898 18 H 4.749895 4.882211 2.155371 2.475308 2.485808 16 17 18 16 H 0.000000 17 H 4.882210 0.000000 18 H 3.066087 2.483791 0.000000 Stoichiometry C6H8O4 Framework group C1[X(C6H8O4)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.08D-16 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.259277 -1.341576 -0.112437 2 8 0 0.259261 1.341583 -0.112372 3 6 0 -1.259831 -0.461604 0.433296 4 6 0 1.259897 0.461569 0.433142 5 6 0 -1.025285 0.966443 -0.057308 6 8 0 -1.898910 1.724176 -0.370156 7 6 0 1.025276 -0.966441 -0.057536 8 8 0 1.898852 -1.724139 -0.370604 9 6 0 2.615088 1.005557 0.039680 10 1 0 2.724431 2.022366 0.423447 11 1 0 3.399800 0.376759 0.464931 12 1 0 2.723185 1.015891 -1.047553 13 6 0 -2.615081 -1.005563 0.039996 14 1 0 -2.724366 -2.022402 0.423700 15 1 0 -3.399730 -0.376799 0.465413 16 1 0 -2.723340 -1.015812 -1.047222 17 1 0 1.153846 0.459516 1.527037 18 1 0 -1.153614 -0.459637 1.527175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1930261 1.2031621 0.8199610 Leave Link 202 at Sat Feb 14 03:31:20 2015, MaxMem= 5426380800 cpu: 0.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l301.exe) Basis read from chk: /scratch/ab3/LSF_39733/Gau-306155.chk (5D, 7F) No pseudopotential information found on chk file. There are 188 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 188 basis functions, 344 primitive gaussians, 198 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 564.2591617172 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F R6Disp: Dispersion energy = -0.0095718527 Hartrees. Nuclear repulsion after empirical dispersion term = 564.2495898645 Hartrees. No density basis found on file 20724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.750 1.100 -0.259277 -1.341576 -0.112437 2 O 2 1.750 1.100 0.259261 1.341583 -0.112372 3 C 3 1.925 1.100 -1.259831 -0.461604 0.433296 4 C 4 1.925 1.100 1.259897 0.461569 0.433142 5 C 5 1.925 1.100 -1.025285 0.966443 -0.057308 6 O 6 1.750 1.100 -1.898910 1.724176 -0.370156 7 C 7 1.925 1.100 1.025276 -0.966441 -0.057536 8 O 8 1.750 1.100 1.898852 -1.724139 -0.370604 9 C 9 1.925 1.100 2.615088 1.005557 0.039680 10 H 10 1.443 1.100 2.724431 2.022366 0.423447 11 H 11 1.443 1.100 3.399800 0.376759 0.464931 12 H 12 1.443 1.100 2.723185 1.015891 -1.047553 13 C 13 1.925 1.100 -2.615081 -1.005563 0.039996 14 H 14 1.443 1.100 -2.724366 -2.022402 0.423700 15 H 15 1.443 1.100 -3.399730 -0.376799 0.465413 16 H 16 1.443 1.100 -2.723340 -1.015812 -1.047222 17 H 17 1.443 1.100 1.153846 0.459516 1.527037 18 H 18 1.443 1.100 -1.153614 -0.459637 1.527175 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 18 GePol: Total number of spheres = 18 GePol: Number of exposed spheres = 18 (100.00%) GePol: Number of points = 1518 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.34D-07 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 108 GePol: Fraction of low-weight points (<1% of avg) = 7.11% GePol: Cavity surface area = 196.552 Ang**2 GePol: Cavity volume = 193.953 Ang**3 Leave Link 301 at Sat Feb 14 03:31:20 2015, MaxMem= 5426380800 cpu: 3.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 1142 NPtTot= 145220 NUsed= 153461 NTot= 153493 NSgBfM= 198 198 198 198 198 NAtAll= 18 18. Leave Link 302 at Sat Feb 14 03:31:21 2015, MaxMem= 5426380800 cpu: 6.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 14 03:31:22 2015, MaxMem= 5426380800 cpu: 1.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l401.exe) Initial guess read from the checkpoint file: /scratch/ab3/LSF_39733/Gau-306155.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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat Feb 14 03:31:23 2015, MaxMem= 5426380800 cpu: 6.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 153286 words used for storage of precomputed grid. IEnd= 292896 IEndB= 292896 NGot= 5426380800 MDV= 5426143947 LenX= 5426143947 LenY= 5426104302 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -534.300489353416 DIIS: error= 2.01D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.300489353416 IErMin= 1 ErrMin= 2.01D-08 ErrMax= 2.01D-08 EMaxC= 1.00D-01 BMatC= 7.29D-14 BMatP= 7.29D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=2.62D-09 MaxDP=6.36D-08 OVMax= 2.09D-07 Error on total polarization charges = 0.00473 SCF Done: E(RwB97XD) = -534.300489353 A.U. after 1 cycles Convg = 0.2622D-08 -V/T = 2.0042 KE= 5.320521014976D+02 PE=-2.379466625455D+03 EE= 7.488644447392D+02 Leave Link 502 at Sat Feb 14 03:31:26 2015, MaxMem= 5426380800 cpu: 30.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l801.exe) Range of M.O.s used for correlation: 1 188 NBasis= 188 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 188 NOA= 38 NOB= 38 NVA= 150 NVB= 150 Leave Link 801 at Sat Feb 14 03:31:26 2015, MaxMem= 5426380800 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. R6Disp: Adding dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Sat Feb 14 03:31:28 2015, MaxMem= 5426380800 cpu: 10.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Feb 14 03:31:28 2015, MaxMem= 5426380800 cpu: 1.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 5426380552. G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3507 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. GePol: Maximum number of non-zero 1st derivatives = 217 End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. Leave Link 1110 at Sat Feb 14 03:31:49 2015, MaxMem= 5426380800 cpu: 240.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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= 5426380616 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 57 NMatS0= 57 NMatT0= 0 NMatD0= 57 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Integrals replicated using symmetry in FoFCou. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.00D-14 1.75D-09 XBig12= 3.43D+01 2.19D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 1.00D-14 1.75D-09 XBig12= 4.85D+00 3.96D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 1.00D-14 1.75D-09 XBig12= 1.19D-01 6.49D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 1.00D-14 1.75D-09 XBig12= 1.48D-03 8.36D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 1.00D-14 1.75D-09 XBig12= 9.83D-06 4.90D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 1.00D-14 1.75D-09 XBig12= 6.18D-08 3.30D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 42 vectors produced by pass 6 Test12= 1.00D-14 1.75D-09 XBig12= 3.67D-10 2.35D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 7 Test12= 1.00D-14 1.75D-09 XBig12= 2.35D-12 2.58D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.00D-14 1.75D-09 XBig12= 1.57D-14 2.48D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 9 Test12= 1.00D-14 1.75D-09 XBig12= 8.41D-17 1.78D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 385 with in-core refinement. FullF1: Do perturbations 1 to 3. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 84.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Leave Link 1002 at Sat Feb 14 03:32:47 2015, MaxMem= 5426380800 cpu: 683.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.32441 -19.32441 -19.26102 -19.26102 -10.45661 Alpha occ. eigenvalues -- -10.45660 -10.39871 -10.39868 -10.30392 -10.30392 Alpha occ. eigenvalues -- -1.26211 -1.23078 -1.16072 -1.16028 -0.92430 Alpha occ. eigenvalues -- -0.90553 -0.78913 -0.78554 -0.74558 -0.68904 Alpha occ. eigenvalues -- -0.66123 -0.63553 -0.59374 -0.56748 -0.55455 Alpha occ. eigenvalues -- -0.54655 -0.52571 -0.52454 -0.51004 -0.49798 Alpha occ. eigenvalues -- -0.49144 -0.48036 -0.47162 -0.45565 -0.42898 Alpha occ. eigenvalues -- -0.42334 -0.38181 -0.37778 Alpha virt. eigenvalues -- 0.04538 0.04852 0.13202 0.15446 0.16140 Alpha virt. eigenvalues -- 0.17346 0.18064 0.19955 0.20671 0.20918 Alpha virt. eigenvalues -- 0.21499 0.21826 0.22417 0.23523 0.24634 Alpha virt. eigenvalues -- 0.26087 0.27268 0.27446 0.27598 0.28460 Alpha virt. eigenvalues -- 0.28571 0.29894 0.30289 0.31238 0.32280 Alpha virt. eigenvalues -- 0.34326 0.36641 0.37709 0.38255 0.38322 Alpha virt. eigenvalues -- 0.43896 0.45439 0.46463 0.48143 0.52130 Alpha virt. eigenvalues -- 0.56883 0.59446 0.65903 0.68143 0.71009 Alpha virt. eigenvalues -- 0.72756 0.72952 0.76674 0.78866 0.80600 Alpha virt. eigenvalues -- 0.81804 0.83021 0.83773 0.87231 0.88016 Alpha virt. eigenvalues -- 0.89111 0.93033 0.94261 0.94866 0.98323 Alpha virt. eigenvalues -- 0.98985 1.00315 1.00445 1.03500 1.04486 Alpha virt. eigenvalues -- 1.06573 1.08031 1.08127 1.09588 1.11897 Alpha virt. eigenvalues -- 1.13278 1.13753 1.15124 1.15905 1.16780 Alpha virt. eigenvalues -- 1.19181 1.21604 1.22597 1.24492 1.29714 Alpha virt. eigenvalues -- 1.33920 1.39154 1.51508 1.53843 1.55286 Alpha virt. eigenvalues -- 1.57246 1.60722 1.62649 1.67069 1.70208 Alpha virt. eigenvalues -- 1.71333 1.79485 1.81947 1.88910 1.91413 Alpha virt. eigenvalues -- 1.92227 1.94949 1.98334 1.98887 2.02805 Alpha virt. eigenvalues -- 2.04734 2.06578 2.07731 2.12129 2.16815 Alpha virt. eigenvalues -- 2.22215 2.24924 2.26563 2.27851 2.30780 Alpha virt. eigenvalues -- 2.32879 2.39272 2.40179 2.45387 2.45941 Alpha virt. eigenvalues -- 2.59039 2.60501 2.68547 2.74616 2.89611 Alpha virt. eigenvalues -- 2.90356 2.94494 2.94835 3.02182 3.03608 Alpha virt. eigenvalues -- 3.12940 3.17117 3.22382 3.23430 3.35854 Alpha virt. eigenvalues -- 3.40297 3.40811 3.45441 3.60440 3.64298 Alpha virt. eigenvalues -- 3.78473 3.83155 3.89813 3.91812 5.02913 Alpha virt. eigenvalues -- 5.07012 5.08992 5.10444 5.16079 5.17055 Alpha virt. eigenvalues -- 5.21057 5.26996 5.52348 5.52771 5.58106 Alpha virt. eigenvalues -- 5.58904 49.95261 49.97230 50.06802 50.08389 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.333006 0.008312 0.137053 -0.126805 -0.034610 0.001376 2 O 0.008312 8.333003 -0.126805 0.137055 0.189247 -0.106030 3 C 0.137053 -0.126805 5.178216 0.003847 0.321623 -0.081246 4 C -0.126805 0.137055 0.003847 5.178214 -0.019963 0.003186 5 C -0.034610 0.189247 0.321623 -0.019963 4.710733 0.442941 6 O 0.001376 -0.106030 -0.081246 0.003186 0.442941 8.159492 7 C 0.189246 -0.034610 -0.019963 0.321623 -0.009728 0.000814 8 O -0.106031 0.001376 0.003186 -0.081246 0.000814 0.000288 9 C 0.003624 -0.051797 -0.000008 0.369867 0.003519 -0.000150 10 H -0.000069 -0.001050 -0.000025 -0.027186 0.000009 0.000021 11 H -0.000344 0.004414 0.000024 -0.022870 -0.000080 0.000013 12 H 0.000672 0.002587 -0.000004 -0.029972 -0.000313 -0.000082 13 C -0.051797 0.003624 0.369866 -0.000008 -0.034409 0.002769 14 H -0.001050 -0.000069 -0.027186 -0.000025 0.004240 0.000228 15 H 0.004414 -0.000344 -0.022870 0.000024 -0.004167 0.002301 16 H 0.002587 0.000672 -0.029972 -0.000004 -0.006123 0.001844 17 H 0.007719 -0.031947 0.000563 0.376934 -0.006575 0.000063 18 H -0.031946 0.007719 0.376935 0.000563 -0.042037 0.001627 7 8 9 10 11 12 1 O 0.189246 -0.106031 0.003624 -0.000069 -0.000344 0.000672 2 O -0.034610 0.001376 -0.051797 -0.001050 0.004414 0.002587 3 C -0.019963 0.003186 -0.000008 -0.000025 0.000024 -0.000004 4 C 0.321623 -0.081246 0.369867 -0.027186 -0.022870 -0.029972 5 C -0.009728 0.000814 0.003519 0.000009 -0.000080 -0.000313 6 O 0.000814 0.000288 -0.000150 0.000021 0.000013 -0.000082 7 C 4.710731 0.442943 -0.034409 0.004240 -0.004167 -0.006123 8 O 0.442943 8.159491 0.002769 0.000228 0.002301 0.001844 9 C -0.034409 0.002769 5.131306 0.375409 0.371211 0.382493 10 H 0.004240 0.000228 0.375409 0.487626 -0.022440 -0.023231 11 H -0.004167 0.002301 0.371211 -0.022440 0.475785 -0.021687 12 H -0.006123 0.001844 0.382493 -0.023231 -0.021687 0.475669 13 C 0.003519 -0.000150 0.000007 0.000000 0.000000 0.000001 14 H 0.000009 0.000021 0.000000 0.000000 0.000000 0.000000 15 H -0.000080 0.000013 0.000000 0.000000 0.000000 0.000000 16 H -0.000313 -0.000082 0.000001 0.000000 0.000000 0.000000 17 H -0.042037 0.001628 -0.033556 -0.003434 -0.001541 0.003404 18 H -0.006575 0.000063 -0.000010 0.000000 0.000001 0.000002 13 14 15 16 17 18 1 O -0.051797 -0.001050 0.004414 0.002587 0.007719 -0.031946 2 O 0.003624 -0.000069 -0.000344 0.000672 -0.031947 0.007719 3 C 0.369866 -0.027186 -0.022870 -0.029972 0.000563 0.376935 4 C -0.000008 -0.000025 0.000024 -0.000004 0.376934 0.000563 5 C -0.034409 0.004240 -0.004167 -0.006123 -0.006575 -0.042037 6 O 0.002769 0.000228 0.002301 0.001844 0.000063 0.001627 7 C 0.003519 0.000009 -0.000080 -0.000313 -0.042037 -0.006575 8 O -0.000150 0.000021 0.000013 -0.000082 0.001628 0.000063 9 C 0.000007 0.000000 0.000000 0.000001 -0.033556 -0.000010 10 H 0.000000 0.000000 0.000000 0.000000 -0.003434 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.001541 0.000001 12 H 0.000001 0.000000 0.000000 0.000000 0.003404 0.000002 13 C 5.131307 0.375409 0.371211 0.382494 -0.000010 -0.033556 14 H 0.375409 0.487626 -0.022440 -0.023231 0.000000 -0.003434 15 H 0.371211 -0.022440 0.475785 -0.021687 0.000001 -0.001541 16 H 0.382494 -0.023231 -0.021687 0.475670 0.000002 0.003404 17 H -0.000010 0.000000 0.000001 0.000002 0.487716 0.001652 18 H -0.033556 -0.003434 -0.001541 0.003404 0.001652 0.487714 Mulliken atomic charges: 1 1 O -0.335357 2 O -0.335358 3 C -0.083235 4 C -0.083235 5 C 0.484878 6 O -0.429453 7 C 0.484879 8 O -0.429454 9 C -0.520275 10 H 0.209903 11 H 0.219381 12 H 0.214740 13 C -0.520275 14 H 0.209903 15 H 0.219381 16 H 0.214739 17 H 0.239419 18 H 0.239419 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.335357 2 O -0.335358 3 C 0.156185 4 C 0.156184 5 C 0.484878 6 O -0.429453 7 C 0.484879 8 O -0.429454 9 C 0.123749 13 C 0.123749 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 O -1.005736 2 O -1.005738 3 C 0.495795 4 C 0.495797 5 C 1.344007 6 O -0.910321 7 C 1.344004 8 O -0.910321 9 C 0.028998 10 H 0.017207 11 H 0.032661 12 H 0.020945 13 C 0.029000 14 H 0.017207 15 H 0.032662 16 H 0.020943 17 H -0.023555 18 H -0.023557 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -1.005736 2 O -1.005738 3 C 0.472238 4 C 0.472243 5 C 1.344007 6 O -0.910321 7 C 1.344004 8 O -0.910321 9 C 0.099811 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.099813 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1398.8922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0002 Z= 3.5092 Tot= 3.5092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0306 YY= -71.4510 ZZ= -54.0645 XY= 13.7464 XZ= 0.0010 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1515 YY= -10.2690 ZZ= 7.1175 XY= 13.7464 XZ= 0.0010 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= -0.0012 ZZZ= 1.1964 XYY= 0.0011 XXY= -0.0012 XXZ= 8.9754 XZZ= -0.0017 YZZ= 0.0014 YYZ= 8.4610 XYZ= -4.6563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1087.7879 YYYY= -602.1212 ZZZZ= -94.9605 XXXY= 62.0817 XXXZ= 0.0417 YYYX= 41.1145 YYYZ= -0.0148 ZZZX= 0.0378 ZZZY= -0.0100 XXYY= -308.7992 XXZZ= -194.4032 YYZZ= -109.8314 XXYZ= -0.0097 YYXZ= 0.0172 ZZXY= 0.5888 N-N= 5.642495898645D+02 E-N=-2.379466627483D+03 KE= 5.320521014976D+02 Exact polarizability: 106.608 -8.125 83.265 -0.004 0.001 64.695 Approx polarizability: 93.245 -10.906 77.272 -0.003 0.001 64.858 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 14 03:32:48 2015, MaxMem= 5426380800 cpu: 6.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 2nd derivatives to the Hessian. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 GePol: Maximum number of non-zero 2nd derivatives = 217 Leave Link 701 at Sat Feb 14 03:32:52 2015, MaxMem= 5426380800 cpu: 36.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 14 03:32:53 2015, MaxMem= 5426380800 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, 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=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 14 03:33:27 2015, MaxMem= 5426380800 cpu: 410.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l716.exe) Dipole = 1.03622219D-04-6.29062794D-05 1.38062252D+00 Polarizability= 1.06607616D+02-8.12497647D+00 8.32646769D+01 -3.64580690D-03 1.47940658D-03 6.46953863D+01 Full mass-weighted force constant matrix: Low frequencies --- -33.2336 -16.5879 -0.0005 -0.0001 0.0002 18.2201 Low frequencies --- 64.3036 135.4460 136.6194 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 -- 64.1881 135.4450 136.6150 Red. masses -- 4.9615 4.9494 4.8797 Frc consts -- 0.0120 0.0535 0.0537 IR Inten -- 10.4900 0.0264 0.5904 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 -0.02 0.00 -0.05 0.26 -0.02 0.07 -0.27 2 8 -0.02 0.00 -0.02 0.00 0.05 0.26 -0.02 0.07 0.28 3 6 -0.03 -0.03 -0.07 -0.06 0.00 0.06 0.02 -0.02 -0.05 4 6 0.03 0.03 -0.07 0.06 0.00 0.06 0.03 -0.02 0.05 5 6 -0.02 0.02 0.08 0.02 -0.02 0.04 -0.01 0.00 0.01 6 8 -0.04 0.07 0.26 0.05 -0.06 -0.16 0.02 -0.05 -0.17 7 6 0.02 -0.02 0.08 -0.02 0.02 0.04 -0.01 0.00 -0.01 8 8 0.04 -0.07 0.26 -0.05 0.06 -0.16 0.02 -0.05 0.17 9 6 -0.01 0.01 -0.25 -0.01 -0.01 -0.18 -0.03 0.00 -0.14 10 1 0.01 0.05 -0.37 0.09 -0.03 -0.17 0.09 -0.07 -0.01 11 1 0.04 0.06 -0.26 0.07 -0.04 -0.38 0.04 -0.10 -0.41 12 1 -0.12 -0.11 -0.27 -0.24 0.04 -0.21 -0.26 0.17 -0.16 13 6 0.01 -0.01 -0.25 0.01 0.01 -0.19 -0.03 0.00 0.14 14 1 -0.01 -0.05 -0.37 -0.09 0.03 -0.17 0.09 -0.07 0.00 15 1 -0.04 -0.06 -0.26 -0.07 0.04 -0.38 0.04 -0.10 0.40 16 1 0.12 0.11 -0.27 0.25 -0.04 -0.21 -0.26 0.17 0.16 17 1 0.14 0.11 -0.05 0.23 -0.04 0.08 0.20 -0.11 0.06 18 1 -0.14 -0.11 -0.05 -0.24 0.05 0.08 0.20 -0.11 -0.06 4 5 6 A A A Frequencies -- 203.6863 210.1753 270.5764 Red. masses -- 1.0571 1.1274 2.5509 Frc consts -- 0.0258 0.0293 0.1100 IR Inten -- 0.8496 0.3673 5.5834 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 0.05 0.01 2 8 0.00 0.00 -0.01 0.00 -0.01 -0.05 -0.01 0.05 -0.01 3 6 0.00 0.00 -0.02 0.00 0.01 0.02 -0.02 0.04 -0.02 4 6 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.02 0.04 0.02 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.03 0.06 -0.03 6 8 0.00 0.02 0.02 -0.01 -0.01 0.00 -0.02 0.08 0.00 7 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.06 0.03 8 8 0.00 -0.02 0.02 -0.01 -0.02 0.00 -0.02 0.08 0.00 9 6 -0.01 0.02 0.01 0.00 0.02 0.02 0.07 -0.21 -0.01 10 1 0.14 -0.12 0.35 0.15 -0.12 0.37 0.34 -0.25 0.00 11 1 -0.01 -0.20 -0.32 -0.01 -0.21 -0.31 -0.08 -0.42 -0.05 12 1 -0.15 0.40 0.00 -0.13 0.41 0.01 0.04 -0.23 -0.01 13 6 0.00 -0.02 0.01 0.00 0.02 -0.02 0.07 -0.21 0.01 14 1 -0.14 0.13 0.36 0.15 -0.12 -0.37 0.34 -0.25 0.00 15 1 0.01 0.21 -0.33 -0.01 -0.21 0.30 -0.08 -0.42 0.05 16 1 0.16 -0.41 0.00 -0.13 0.41 -0.01 0.04 -0.23 0.01 17 1 -0.01 -0.02 -0.01 -0.03 0.00 -0.02 -0.02 0.09 0.02 18 1 0.01 0.02 -0.02 -0.03 0.00 0.02 -0.02 0.10 -0.02 7 8 9 A A A Frequencies -- 287.9577 343.5469 379.9565 Red. masses -- 3.3073 5.1426 6.2089 Frc consts -- 0.1616 0.3576 0.5281 IR Inten -- 0.0029 16.5231 24.1391 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.04 0.04 0.02 -0.13 0.02 -0.04 0.26 -0.17 2 8 0.02 -0.04 0.04 0.02 -0.13 -0.02 0.04 -0.26 -0.17 3 6 -0.04 0.05 -0.01 -0.06 -0.06 -0.15 -0.04 -0.01 0.21 4 6 0.04 -0.05 -0.01 -0.06 -0.06 0.15 0.04 0.01 0.21 5 6 0.00 0.05 -0.02 0.02 -0.03 -0.11 0.00 -0.07 0.17 6 8 0.10 0.17 -0.02 0.16 0.20 0.03 0.09 -0.06 -0.06 7 6 0.00 -0.05 -0.02 0.02 -0.03 0.11 0.00 0.07 0.17 8 8 -0.10 -0.17 -0.02 0.16 0.20 -0.03 -0.09 0.06 -0.06 9 6 -0.05 0.20 0.01 -0.15 -0.01 -0.07 -0.03 0.02 -0.05 10 1 -0.33 0.24 -0.02 -0.14 -0.01 -0.09 0.05 0.03 -0.10 11 1 0.10 0.42 0.08 0.00 0.03 -0.29 0.09 0.03 -0.25 12 1 -0.01 0.20 0.02 -0.44 0.02 -0.10 -0.32 0.00 -0.08 13 6 0.05 -0.20 0.01 -0.15 -0.01 0.07 0.03 -0.02 -0.05 14 1 0.33 -0.24 -0.02 -0.14 -0.01 0.09 -0.05 -0.03 -0.10 15 1 -0.10 -0.42 0.08 0.00 0.03 0.29 -0.09 -0.03 -0.25 16 1 0.01 -0.20 0.02 -0.44 0.02 0.10 0.32 0.00 -0.08 17 1 0.05 -0.11 -0.01 -0.06 0.06 0.15 0.01 0.26 0.20 18 1 -0.05 0.11 -0.01 -0.06 0.06 -0.15 -0.01 -0.26 0.20 10 11 12 A A A Frequencies -- 423.1968 485.2847 487.2698 Red. masses -- 3.7842 5.5929 10.6872 Frc consts -- 0.3993 0.7760 1.4950 IR Inten -- 0.0032 13.0482 1.5542 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.05 0.02 -0.06 -0.05 -0.01 -0.21 -0.22 -0.07 2 8 0.01 -0.05 0.02 -0.06 -0.05 0.01 0.21 0.22 -0.07 3 6 -0.17 -0.08 -0.07 -0.07 -0.06 0.25 0.06 -0.14 -0.02 4 6 0.17 0.08 -0.07 -0.07 -0.06 -0.25 -0.06 0.14 -0.02 5 6 -0.03 -0.08 0.00 -0.05 0.03 0.21 0.32 -0.11 0.00 6 8 0.02 -0.03 0.01 0.16 0.13 -0.12 0.27 -0.18 0.10 7 6 0.03 0.08 0.00 -0.05 0.03 -0.21 -0.32 0.11 0.00 8 8 -0.02 0.03 0.01 0.16 0.13 0.12 -0.27 0.18 0.10 9 6 0.26 0.08 0.01 -0.02 -0.04 0.01 -0.03 0.10 -0.01 10 1 0.28 0.05 0.07 -0.11 -0.08 0.13 -0.14 0.10 0.02 11 1 0.17 0.02 0.10 -0.13 -0.07 0.18 0.04 0.18 -0.03 12 1 0.42 0.11 0.02 0.27 0.05 0.04 -0.06 0.17 -0.01 13 6 -0.26 -0.08 0.01 -0.02 -0.04 -0.01 0.03 -0.10 -0.01 14 1 -0.28 -0.05 0.07 -0.11 -0.08 -0.13 0.14 -0.10 0.02 15 1 -0.17 -0.02 0.10 -0.13 -0.07 -0.18 -0.04 -0.18 -0.03 16 1 -0.42 -0.11 0.02 0.27 0.05 -0.04 0.06 -0.17 -0.01 17 1 0.24 0.07 -0.06 -0.02 -0.30 -0.24 -0.06 0.18 -0.02 18 1 -0.24 -0.07 -0.06 -0.02 -0.30 0.24 0.06 -0.18 -0.02 13 14 15 A A A Frequencies -- 616.8997 656.7217 670.8099 Red. masses -- 4.4497 5.0564 7.2807 Frc consts -- 0.9977 1.2849 1.9303 IR Inten -- 4.0627 21.3390 10.2677 Atom AN X Y Z X Y Z X Y Z 1 8 -0.11 0.11 0.03 0.11 0.17 0.07 -0.13 -0.19 -0.12 2 8 0.11 -0.11 0.03 0.11 0.17 -0.07 0.13 0.19 -0.12 3 6 -0.07 0.23 -0.04 -0.08 0.02 0.00 -0.09 0.05 0.11 4 6 0.07 -0.23 -0.04 -0.08 0.02 0.00 0.09 -0.05 0.11 5 6 0.08 0.00 -0.09 0.14 0.04 0.12 0.01 0.28 0.17 6 8 -0.10 -0.14 0.07 0.07 -0.12 0.01 -0.18 0.01 -0.08 7 6 -0.08 0.00 -0.09 0.14 0.04 -0.12 -0.01 -0.28 0.17 8 8 0.10 0.14 0.07 0.07 -0.12 -0.01 0.18 -0.01 -0.08 9 6 -0.01 -0.02 -0.01 -0.21 -0.08 0.03 0.12 0.06 -0.01 10 1 -0.33 -0.01 0.07 -0.12 -0.05 -0.10 -0.03 0.08 -0.02 11 1 0.19 0.20 -0.05 -0.19 -0.10 -0.05 0.31 0.22 -0.13 12 1 -0.04 0.13 -0.01 -0.37 -0.19 0.01 -0.05 0.12 -0.02 13 6 0.01 0.02 -0.01 -0.21 -0.08 -0.03 -0.12 -0.06 -0.01 14 1 0.33 0.01 0.07 -0.12 -0.05 0.10 0.03 -0.08 -0.02 15 1 -0.19 -0.20 -0.05 -0.19 -0.10 0.05 -0.31 -0.22 -0.13 16 1 0.04 -0.13 -0.01 -0.37 -0.19 -0.01 0.05 -0.12 -0.02 17 1 0.10 -0.37 -0.03 -0.27 -0.13 -0.01 0.03 0.24 0.10 18 1 -0.10 0.37 -0.03 -0.27 -0.13 0.01 -0.03 -0.24 0.10 16 17 18 A A A Frequencies -- 792.6027 815.9203 847.7062 Red. masses -- 4.3436 2.8864 2.8928 Frc consts -- 1.6077 1.1321 1.2248 IR Inten -- 10.0308 6.2526 6.6324 Atom AN X Y Z X Y Z X Y Z 1 8 0.08 -0.08 0.07 0.02 0.04 0.01 -0.07 -0.09 0.00 2 8 0.08 -0.08 -0.07 -0.02 -0.04 0.01 -0.07 -0.09 0.00 3 6 0.07 -0.08 -0.12 0.03 0.03 -0.16 -0.05 0.15 -0.08 4 6 0.07 -0.08 0.12 -0.03 -0.03 -0.16 -0.05 0.15 0.08 5 6 -0.06 0.17 0.19 0.02 0.06 0.20 0.01 -0.03 0.13 6 8 -0.12 0.03 -0.08 0.03 -0.05 -0.04 0.06 -0.05 0.00 7 6 -0.06 0.17 -0.19 -0.02 -0.06 0.20 0.01 -0.03 -0.13 8 8 -0.12 0.03 0.08 -0.03 0.05 -0.04 0.06 -0.05 0.00 9 6 0.05 -0.01 0.02 -0.05 -0.02 -0.03 0.04 0.08 0.01 10 1 -0.03 0.06 -0.14 -0.23 -0.10 0.24 0.49 0.10 -0.19 11 1 0.29 0.15 -0.19 -0.19 -0.04 0.20 -0.15 -0.18 -0.03 12 1 -0.29 -0.06 -0.02 0.34 0.18 0.01 -0.06 -0.20 -0.01 13 6 0.05 -0.01 -0.02 0.05 0.02 -0.03 0.04 0.08 -0.01 14 1 -0.03 0.06 0.14 0.23 0.10 0.24 0.49 0.10 0.19 15 1 0.29 0.15 0.19 0.19 0.04 0.20 -0.15 -0.18 0.03 16 1 -0.29 -0.06 0.02 -0.34 -0.18 0.01 -0.06 -0.20 0.01 17 1 -0.07 -0.31 0.11 0.16 0.15 -0.14 -0.13 0.11 0.07 18 1 -0.07 -0.31 -0.11 -0.16 -0.15 -0.14 -0.13 0.11 -0.07 19 20 21 A A A Frequencies -- 968.0587 1019.3243 1068.7185 Red. masses -- 2.4539 2.0943 1.8918 Frc consts -- 1.3549 1.2821 1.2730 IR Inten -- 43.0029 2.4656 11.6379 Atom AN X Y Z X Y Z X Y Z 1 8 -0.10 0.11 0.04 0.11 -0.06 -0.03 -0.01 -0.04 -0.02 2 8 -0.10 0.11 -0.04 -0.11 0.06 -0.03 0.01 0.04 -0.02 3 6 -0.03 -0.06 -0.02 0.01 0.06 -0.01 -0.10 -0.04 0.08 4 6 -0.03 -0.06 0.02 -0.01 -0.06 -0.01 0.10 0.04 0.08 5 6 -0.03 -0.09 0.00 -0.03 -0.06 0.04 -0.03 -0.05 -0.06 6 8 0.07 0.00 0.01 0.05 -0.01 0.00 -0.01 0.02 0.01 7 6 -0.03 -0.09 0.00 0.03 0.06 0.04 0.03 0.05 -0.06 8 8 0.07 0.00 -0.01 -0.05 0.01 0.00 0.01 -0.02 0.01 9 6 0.11 -0.01 0.03 0.07 -0.08 0.02 -0.07 -0.07 -0.04 10 1 -0.01 0.08 -0.15 -0.34 -0.03 0.00 -0.33 -0.14 0.23 11 1 0.41 0.19 -0.22 0.43 0.27 -0.14 -0.09 0.05 0.17 12 1 -0.24 0.00 -0.01 -0.15 0.15 0.00 0.16 0.16 0.00 13 6 0.11 -0.01 -0.03 -0.07 0.08 0.02 0.07 0.07 -0.04 14 1 -0.01 0.08 0.15 0.34 0.03 0.00 0.33 0.14 0.23 15 1 0.41 0.19 0.22 -0.43 -0.27 -0.14 0.09 -0.05 0.17 16 1 -0.24 0.00 0.01 0.15 -0.15 0.00 -0.16 -0.16 0.00 17 1 -0.30 -0.12 -0.01 -0.13 -0.04 -0.02 0.35 0.23 0.10 18 1 -0.30 -0.12 0.01 0.13 0.04 -0.02 -0.35 -0.23 0.10 22 23 24 A A A Frequencies -- 1090.6766 1142.8207 1150.0929 Red. masses -- 1.9657 3.4349 2.4810 Frc consts -- 1.3777 2.6432 1.9335 IR Inten -- 38.0848 5.3417 167.4819 Atom AN X Y Z X Y Z X Y Z 1 8 0.07 -0.03 -0.04 0.13 0.00 -0.01 -0.07 0.06 0.05 2 8 0.07 -0.03 0.04 -0.13 0.00 -0.01 -0.07 0.06 -0.05 3 6 -0.06 -0.03 0.10 0.09 0.11 0.14 0.16 -0.11 -0.03 4 6 -0.06 -0.03 -0.10 -0.09 -0.11 0.14 0.16 -0.11 0.03 5 6 0.01 0.01 -0.09 0.13 0.06 -0.07 -0.02 -0.03 0.00 6 8 -0.04 0.02 0.01 0.02 -0.02 0.02 0.01 0.03 -0.01 7 6 0.01 0.01 0.09 -0.13 -0.06 -0.07 -0.02 -0.03 0.00 8 8 -0.04 0.02 -0.01 -0.02 0.02 0.02 0.01 0.03 0.01 9 6 0.02 0.07 0.04 0.06 0.06 -0.11 -0.07 0.08 0.01 10 1 0.32 0.12 -0.20 0.15 -0.04 0.16 0.31 0.03 0.00 11 1 -0.03 -0.12 -0.14 -0.13 -0.02 0.15 -0.33 -0.24 0.05 12 1 -0.17 -0.20 0.01 0.51 0.12 -0.06 0.01 -0.24 0.02 13 6 0.02 0.07 -0.04 -0.06 -0.06 -0.11 -0.07 0.08 -0.01 14 1 0.32 0.12 0.20 -0.15 0.04 0.16 0.31 0.03 0.00 15 1 -0.03 -0.12 0.14 0.13 0.02 0.15 -0.33 -0.24 -0.05 16 1 -0.17 -0.20 -0.01 -0.51 -0.12 -0.06 0.01 -0.24 -0.02 17 1 -0.27 -0.33 -0.12 -0.07 0.09 0.14 0.23 -0.24 0.04 18 1 -0.27 -0.33 0.12 0.07 -0.09 0.14 0.23 -0.24 -0.04 25 26 27 A A A Frequencies -- 1161.3806 1189.7448 1247.1445 Red. masses -- 3.3330 2.2118 2.0053 Frc consts -- 2.6487 1.8446 1.8376 IR Inten -- 14.4178 24.9661 1.7364 Atom AN X Y Z X Y Z X Y Z 1 8 -0.11 0.08 0.06 -0.04 -0.04 -0.02 0.06 0.05 0.04 2 8 0.11 -0.08 0.06 -0.04 -0.04 0.02 -0.06 -0.05 0.04 3 6 0.20 -0.12 0.02 0.12 0.08 0.10 -0.05 -0.04 -0.04 4 6 -0.20 0.12 0.02 0.12 0.08 -0.10 0.05 0.04 -0.04 5 6 -0.03 0.01 -0.04 0.00 -0.01 0.00 0.12 0.08 -0.06 6 8 -0.05 0.03 -0.01 0.00 0.01 0.00 -0.02 0.00 0.01 7 6 0.03 -0.01 -0.04 0.00 -0.01 0.00 -0.12 -0.08 -0.06 8 8 0.05 -0.03 -0.01 0.00 0.01 0.00 0.02 0.00 0.01 9 6 0.08 -0.06 -0.06 -0.04 -0.05 0.12 0.00 -0.02 0.06 10 1 -0.26 -0.06 0.06 -0.13 0.05 -0.14 -0.07 0.04 -0.08 11 1 0.26 0.23 0.04 0.14 0.01 -0.15 0.11 0.02 -0.10 12 1 0.17 0.31 -0.05 -0.49 -0.13 0.07 -0.23 -0.04 0.04 13 6 -0.08 0.06 -0.06 -0.04 -0.05 -0.12 0.00 0.02 0.06 14 1 0.26 0.06 0.06 -0.13 0.05 0.14 0.07 -0.04 -0.08 15 1 -0.26 -0.23 0.04 0.14 0.01 0.15 -0.11 -0.02 -0.10 16 1 -0.17 -0.31 -0.05 -0.49 -0.13 -0.07 0.23 0.04 0.04 17 1 -0.19 0.22 0.03 0.20 0.24 -0.10 0.01 0.60 -0.07 18 1 0.19 -0.22 0.03 0.20 0.24 0.10 -0.01 -0.60 -0.07 28 29 30 A A A Frequencies -- 1298.5304 1363.8268 1384.7875 Red. masses -- 4.4050 1.3114 1.2366 Frc consts -- 4.3763 1.4372 1.3972 IR Inten -- 820.4336 79.0472 1.2629 Atom AN X Y Z X Y Z X Y Z 1 8 0.19 0.06 0.01 0.00 0.00 0.02 0.02 0.01 -0.02 2 8 0.19 0.06 -0.01 0.00 0.00 -0.02 -0.02 -0.01 -0.02 3 6 -0.08 0.00 0.00 -0.02 0.10 -0.01 0.07 -0.03 0.00 4 6 -0.08 0.00 0.00 -0.02 0.10 0.01 -0.07 0.03 0.00 5 6 -0.23 -0.18 0.08 -0.02 -0.02 -0.03 0.03 0.03 -0.01 6 8 0.01 0.03 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 7 6 -0.23 -0.18 -0.08 -0.02 -0.02 0.03 -0.03 -0.03 -0.01 8 8 0.01 0.03 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.04 0.04 0.00 -0.03 0.00 0.01 -0.01 0.04 10 1 0.16 0.07 -0.10 -0.04 -0.01 -0.02 0.06 0.05 -0.12 11 1 0.02 -0.02 -0.08 0.04 0.07 0.06 0.10 0.04 -0.06 12 1 -0.03 -0.04 0.03 -0.04 0.10 0.00 -0.05 0.05 0.03 13 6 0.00 0.04 -0.04 0.00 -0.03 0.00 -0.01 0.01 0.04 14 1 0.16 0.07 0.10 -0.04 -0.01 0.02 -0.06 -0.05 -0.12 15 1 0.02 -0.02 0.08 0.04 0.07 -0.06 -0.10 -0.04 -0.06 16 1 -0.03 -0.04 -0.03 -0.04 0.10 0.00 0.05 -0.05 0.03 17 1 0.43 0.35 0.06 0.31 -0.60 0.06 0.64 -0.20 0.08 18 1 0.43 0.35 -0.06 0.31 -0.60 -0.06 -0.64 0.20 0.08 31 32 33 A A A Frequencies -- 1398.3530 1411.9761 1451.8204 Red. masses -- 1.7868 1.9993 1.2875 Frc consts -- 2.0585 2.3485 1.5989 IR Inten -- 81.1230 0.3392 38.1647 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 0.00 -0.02 -0.05 -0.03 0.01 0.00 0.00 0.00 2 8 0.04 0.00 0.02 0.05 0.03 0.01 0.00 0.00 0.00 3 6 0.11 0.08 -0.01 0.07 0.14 -0.02 -0.03 -0.01 -0.01 4 6 0.11 0.08 0.01 -0.07 -0.14 -0.02 -0.03 -0.01 0.01 5 6 -0.07 -0.07 0.01 -0.08 -0.08 -0.01 0.00 0.01 0.00 6 8 -0.01 0.02 -0.01 0.01 0.01 0.00 0.01 -0.01 0.00 7 6 -0.07 -0.07 -0.01 0.08 0.08 -0.01 0.00 0.01 0.00 8 8 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 9 6 -0.01 -0.01 -0.04 -0.01 0.04 0.03 0.10 0.04 -0.02 10 1 -0.12 -0.07 0.13 0.14 0.05 -0.07 -0.40 0.05 0.09 11 1 -0.11 0.00 0.15 0.05 -0.04 -0.19 -0.27 -0.31 0.13 12 1 -0.03 0.02 -0.04 0.12 -0.12 0.04 -0.33 -0.11 -0.06 13 6 -0.01 -0.01 0.04 0.01 -0.04 0.03 0.10 0.04 0.02 14 1 -0.12 -0.07 -0.13 -0.14 -0.05 -0.07 -0.40 0.05 -0.09 15 1 -0.11 0.00 -0.15 -0.05 0.04 -0.19 -0.27 -0.31 -0.13 16 1 -0.03 0.02 0.04 -0.12 0.12 0.04 -0.33 -0.11 0.06 17 1 -0.61 -0.14 -0.06 0.22 0.56 0.00 0.08 0.00 0.02 18 1 -0.61 -0.14 0.06 -0.22 -0.56 0.00 0.07 0.00 -0.02 34 35 36 A A A Frequencies -- 1452.4879 1513.1580 1513.7353 Red. masses -- 1.2900 1.0488 1.0476 Frc consts -- 1.6034 1.4148 1.4143 IR Inten -- 0.5262 6.0154 19.9563 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.02 -0.01 0.01 0.02 -0.02 0.02 0.01 -0.02 4 6 0.03 0.02 -0.01 0.01 0.02 0.01 -0.02 -0.01 -0.02 5 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.10 -0.04 0.01 -0.01 0.00 0.03 0.01 0.01 -0.03 10 1 0.40 -0.05 -0.08 -0.28 0.13 -0.25 0.25 -0.15 0.33 11 1 0.26 0.32 -0.12 -0.03 -0.28 -0.36 0.06 0.29 0.29 12 1 0.32 0.12 0.06 0.34 0.05 0.06 -0.31 -0.16 -0.06 13 6 0.10 0.04 0.01 -0.01 0.00 -0.03 -0.01 -0.01 -0.03 14 1 -0.40 0.05 -0.08 -0.28 0.13 0.25 -0.25 0.15 0.33 15 1 -0.27 -0.32 -0.12 -0.03 -0.29 0.36 -0.07 -0.29 0.28 16 1 -0.32 -0.12 0.06 0.34 0.05 -0.06 0.30 0.17 -0.05 17 1 -0.09 -0.03 -0.02 -0.05 -0.05 0.01 0.07 0.05 -0.01 18 1 0.09 0.03 -0.02 -0.06 -0.06 -0.01 -0.07 -0.05 -0.01 37 38 39 A A A Frequencies -- 1513.9900 1515.1294 1864.0002 Red. masses -- 1.0494 1.0613 12.5398 Frc consts -- 1.4172 1.4354 25.6703 IR Inten -- 7.2820 0.0044 999.9186 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.01 2 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.01 3 6 0.01 -0.02 0.00 0.01 -0.03 0.00 -0.06 0.04 -0.02 4 6 0.01 -0.02 0.00 -0.01 0.03 0.00 -0.06 0.04 0.02 5 6 0.00 0.00 0.00 0.01 0.01 0.00 0.40 -0.38 0.16 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 0.24 -0.10 7 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.40 -0.38 -0.16 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 0.24 0.10 9 6 0.01 -0.03 0.01 -0.01 0.03 0.00 0.01 0.00 0.00 10 1 0.10 0.11 -0.38 -0.17 -0.08 0.31 -0.09 0.00 0.03 11 1 -0.16 -0.07 0.24 0.15 0.00 -0.33 0.01 -0.03 -0.02 12 1 -0.11 0.47 0.00 0.19 -0.45 0.01 -0.01 -0.03 -0.01 13 6 0.01 -0.03 -0.01 0.01 -0.03 0.00 0.01 0.00 0.00 14 1 0.10 0.11 0.38 0.17 0.08 0.31 -0.09 0.00 -0.03 15 1 -0.16 -0.07 -0.25 -0.15 0.00 -0.32 0.01 -0.03 0.02 16 1 -0.11 0.48 0.00 -0.19 0.44 0.01 -0.01 -0.03 0.01 17 1 -0.03 0.04 0.00 0.02 -0.07 0.01 0.12 -0.02 0.02 18 1 -0.03 0.04 0.00 -0.02 0.07 0.01 0.12 -0.02 -0.02 40 41 42 A A A Frequencies -- 1877.6459 3068.3387 3070.5492 Red. masses -- 12.8095 1.0836 1.0839 Frc consts -- 26.6079 6.0106 6.0208 IR Inten -- 51.6677 16.5228 5.8414 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.04 0.02 0.01 0.00 0.06 0.01 0.00 0.06 4 6 0.02 0.04 0.02 -0.01 0.00 0.06 0.01 0.00 -0.06 5 6 -0.39 0.40 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.27 -0.25 0.10 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.39 -0.40 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.27 0.25 0.10 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 -0.01 0.03 0.00 0.02 0.01 0.00 -0.02 -0.01 11 1 0.00 -0.03 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.01 12 1 -0.01 -0.03 -0.01 0.00 0.00 0.04 0.00 0.00 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.08 0.01 0.03 0.00 -0.02 0.01 0.00 -0.02 0.01 15 1 0.00 0.03 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 16 1 0.01 0.03 -0.01 0.00 0.00 0.04 0.00 0.00 0.04 17 1 -0.02 0.06 0.01 0.07 -0.01 -0.70 -0.07 0.01 0.70 18 1 0.02 -0.06 0.01 -0.07 0.01 -0.70 -0.07 0.01 -0.70 43 44 45 A A A Frequencies -- 3103.6903 3103.8169 3192.0400 Red. masses -- 1.0354 1.0354 1.1051 Frc consts -- 5.8763 5.8767 6.6343 IR Inten -- 15.1069 0.9295 6.2280 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.02 0.01 -0.03 -0.02 0.01 0.00 -0.04 -0.06 10 1 0.04 0.39 0.15 0.04 0.39 0.15 0.05 0.50 0.18 11 1 0.26 -0.21 0.14 0.26 -0.21 0.14 0.02 -0.02 0.00 12 1 0.04 0.00 -0.43 0.04 0.00 -0.43 -0.05 -0.01 0.53 13 6 -0.03 -0.02 -0.01 0.03 0.02 0.01 0.00 -0.03 0.05 14 1 0.04 0.39 -0.15 -0.04 -0.39 0.15 0.04 0.43 -0.16 15 1 0.26 -0.21 -0.14 -0.26 0.21 0.14 0.01 -0.02 0.00 16 1 0.04 0.00 0.43 -0.04 0.00 -0.43 -0.04 -0.01 -0.46 17 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.04 18 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.04 46 47 48 A A A Frequencies -- 3192.0758 3199.6080 3199.6199 Red. masses -- 1.1051 1.1036 1.1035 Frc consts -- 6.6344 6.6565 6.6561 IR Inten -- 15.1456 4.1582 9.5412 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.03 0.05 0.02 -0.04 0.02 -0.04 0.06 -0.04 10 1 -0.04 -0.43 -0.16 0.02 0.18 0.07 -0.04 -0.30 -0.12 11 1 -0.01 0.02 0.00 -0.32 0.25 -0.17 0.53 -0.42 0.28 12 1 0.04 0.01 -0.45 0.02 0.00 -0.18 -0.03 0.01 0.29 13 6 0.00 -0.04 0.06 -0.04 0.06 0.04 -0.02 0.04 0.02 14 1 0.05 0.50 -0.18 -0.04 -0.30 0.12 -0.02 -0.18 0.07 15 1 0.01 -0.02 0.00 0.53 -0.42 -0.28 0.32 -0.25 -0.17 16 1 -0.05 -0.01 -0.53 -0.03 0.01 -0.29 -0.02 0.00 -0.18 17 1 0.01 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.02 18 1 -0.01 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 373.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 144.04226 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 822.945601499.998352201.00856 X 0.99436 0.10602 0.00008 Y -0.10602 0.99436 -0.00004 Z -0.00008 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10525 0.05774 0.03935 Rotational constants (GHZ): 2.19303 1.20316 0.81996 Zero-point vibrational energy 374166.2 (Joules/Mol) 89.42786 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.35 194.87 196.56 293.06 302.39 (Kelvin) 389.30 414.31 494.29 546.67 608.89 698.22 701.07 887.58 944.87 965.14 1140.38 1173.93 1219.66 1392.82 1466.58 1537.65 1569.24 1644.26 1654.73 1670.97 1711.78 1794.36 1868.29 1962.24 1992.40 2011.92 2031.52 2088.84 2089.80 2177.09 2177.92 2178.29 2179.93 2681.88 2701.51 4414.65 4417.83 4465.51 4465.69 4592.63 4592.68 4603.52 4603.53 Zero-point correction= 0.142512 (Hartree/Particle) Thermal correction to Energy= 0.156358 Thermal correction to Enthalpy= 0.157540 Thermal correction to Gibbs Free Energy= 0.096133 Sum of electronic and zero-point Energies= -534.157977 Sum of electronic and thermal Energies= -534.144131 Sum of electronic and thermal Enthalpies= -534.142950 Sum of electronic and thermal Free Energies= -534.204356 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.116 41.084 103.265 Electronic 0.000 0.000 0.000 Translational 1.112 2.981 41.921 Rotational 1.112 2.981 30.056 Vibrational 95.892 35.123 31.289 Vibration 1 0.745 1.977 4.767 Vibration 2 0.758 1.943 3.301 Vibration 3 0.759 1.942 3.284 Vibration 4 0.779 1.888 2.518 Vibration 5 0.782 1.882 2.459 Vibration 6 0.808 1.816 1.991 Vibration 7 0.816 1.795 1.878 Vibration 8 0.847 1.720 1.568 Vibration 9 0.870 1.667 1.397 Vibration 10 0.899 1.599 1.221 Vibration 11 0.946 1.496 1.009 Vibration 12 0.948 1.493 1.003 Vibration 13 1.062 1.266 0.676 Vibration 14 1.101 1.195 0.599 Vibration 15 1.115 1.170 0.574 Q Log10(Q) Ln(Q) Total Bot 0.467141D-35 -35.330552 -81.351602 Total V=0 0.110982D+18 17.045251 39.248140 Vib (Bot) 0.474871D-49 -49.323425 -113.571383 Vib (Bot) 1 0.403022D+01 0.605328 1.393820 Vib (Bot) 2 0.189323D+01 0.277203 0.638284 Vib (Bot) 3 0.187665D+01 0.273383 0.629487 Vib (Bot) 4 0.124115D+01 0.093824 0.216038 Vib (Bot) 5 0.120085D+01 0.079489 0.183031 Vib (Bot) 6 0.916390D+00 -0.037920 -0.087313 Vib (Bot) 7 0.856011D+00 -0.067521 -0.155473 Vib (Bot) 8 0.702433D+00 -0.153395 -0.353205 Vib (Bot) 9 0.625159D+00 -0.204010 -0.469750 Vib (Bot) 10 0.549785D+00 -0.259807 -0.598228 Vib (Bot) 11 0.463757D+00 -0.333710 -0.768395 Vib (Bot) 12 0.461345D+00 -0.335974 -0.773608 Vib (Bot) 13 0.335528D+00 -0.474271 -1.092048 Vib (Bot) 14 0.306280D+00 -0.513881 -1.183255 Vib (Bot) 15 0.296719D+00 -0.527655 -1.214970 Vib (V=0) 0.112818D+04 3.052378 7.028360 Vib (V=0) 1 0.456111D+01 0.659071 1.517567 Vib (V=0) 2 0.245814D+01 0.390607 0.899405 Vib (V=0) 3 0.244211D+01 0.387766 0.892864 Vib (V=0) 4 0.183808D+01 0.264364 0.608721 Vib (V=0) 5 0.180079D+01 0.255462 0.588224 Vib (V=0) 6 0.154392D+01 0.188625 0.434325 Vib (V=0) 7 0.149134D+01 0.173577 0.399675 Vib (V=0) 8 0.136221D+01 0.134245 0.309111 Vib (V=0) 9 0.130051D+01 0.114115 0.262760 Vib (V=0) 10 0.124314D+01 0.094522 0.217644 Vib (V=0) 11 0.118196D+01 0.072603 0.167175 Vib (V=0) 12 0.118032D+01 0.072001 0.165788 Vib (V=0) 13 0.110215D+01 0.042239 0.097259 Vib (V=0) 14 0.108635D+01 0.035970 0.082824 Vib (V=0) 15 0.108141D+01 0.033992 0.078269 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.119073D+09 8.075812 18.595244 Rotational 0.826154D+06 5.917061 13.624537 MDJ5 IR Spectrum 3333 3333 11 1111111111 1 11111 11 1 2211 1100 88 5555444333 2 21111 00 0 9 887 66 6 44 43 3 2222 11 0099 0076 76 1111551986 9 49654 96 1 6 419 75 1 88 28 4 8710 33 6 0022 4418 84 5443222854 9 70103 19 9 8 863 17 7 75 30 4 8104 75 4 XXXX XXXX XX XXXXXXXXX X XXXXX XX X X XXX XX X XX X X XXX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000011200 -0.000009514 -0.000001113 2 8 0.000011222 0.000008870 -0.000002254 3 6 0.000002780 0.000022213 -0.000000654 4 6 -0.000002681 -0.000022644 0.000000943 5 6 0.000010260 -0.000009589 0.000009038 6 8 0.000004383 0.000011591 -0.000001214 7 6 -0.000010392 0.000011465 0.000003960 8 8 -0.000004059 -0.000012628 0.000000456 9 6 0.000012105 -0.000013347 -0.000002613 10 1 0.000007277 -0.000012517 -0.000001187 11 1 -0.000001803 -0.000016842 0.000000542 12 1 0.000007404 -0.000016714 -0.000001421 13 6 -0.000012254 0.000013109 -0.000002530 14 1 -0.000007354 0.000012485 -0.000001234 15 1 0.000001773 0.000016829 0.000000585 16 1 -0.000007409 0.000016721 -0.000001372 17 1 0.000003941 -0.000005617 0.000000071 18 1 -0.000003992 0.000006129 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022644 RMS 0.000009373 Leave Link 716 at Sat Feb 14 03:33:28 2015, MaxMem= 5426380800 cpu: 4.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000008921 RMS 0.000002791 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 --- 0.00201 0.00217 0.00394 0.00401 0.00897 Eigenvalues --- 0.03231 0.03760 0.04334 0.04505 0.04543 Eigenvalues --- 0.04609 0.04673 0.05013 0.05613 0.05929 Eigenvalues --- 0.07490 0.07851 0.13308 0.13310 0.13577 Eigenvalues --- 0.13578 0.15120 0.15745 0.16231 0.18095 Eigenvalues --- 0.18681 0.20125 0.20566 0.22563 0.23650 Eigenvalues --- 0.25976 0.27203 0.30356 0.31766 0.32703 Eigenvalues --- 0.32812 0.34441 0.35251 0.35317 0.35339 Eigenvalues --- 0.35515 0.35570 0.35944 0.35983 0.38093 Eigenvalues --- 0.43524 0.92561 0.93631 Angle between quadratic step and forces= 70.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051059 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72100 0.00000 0.00000 0.00001 0.00001 2.72100 R2 2.53098 0.00000 0.00000 0.00000 0.00000 2.53097 R3 2.72100 0.00000 0.00000 0.00000 0.00000 2.72100 R4 2.53098 0.00000 0.00000 -0.00001 -0.00001 2.53097 R5 2.88765 -0.00001 0.00000 -0.00005 -0.00005 2.88760 R6 2.85797 0.00000 0.00000 0.00003 0.00003 2.85800 R7 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 R8 2.88765 -0.00001 0.00000 -0.00005 -0.00005 2.88760 R9 2.85797 0.00000 0.00000 0.00003 0.00003 2.85800 R10 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 R11 2.26393 0.00000 0.00000 0.00001 0.00001 2.26394 R12 2.26393 0.00001 0.00000 0.00001 0.00001 2.26394 R13 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R14 2.06318 0.00000 0.00000 -0.00001 -0.00001 2.06317 R15 2.06479 0.00000 0.00000 0.00000 0.00000 2.06480 R16 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R17 2.06318 0.00000 0.00000 -0.00001 -0.00001 2.06317 R18 2.06479 0.00000 0.00000 0.00000 0.00000 2.06480 A1 2.07117 -0.00001 0.00000 -0.00001 -0.00001 2.07116 A2 2.07117 -0.00001 0.00000 -0.00001 -0.00001 2.07116 A3 1.92068 0.00000 0.00000 0.00008 0.00008 1.92076 A4 1.88002 0.00000 0.00000 -0.00004 -0.00004 1.87998 A5 1.88722 0.00000 0.00000 -0.00002 -0.00002 1.88720 A6 1.97162 0.00000 0.00000 -0.00004 -0.00004 1.97158 A7 1.87869 0.00000 0.00000 0.00002 0.00002 1.87871 A8 1.92419 0.00000 0.00000 -0.00001 -0.00001 1.92419 A9 1.92068 0.00000 0.00000 0.00008 0.00008 1.92076 A10 1.88002 0.00000 0.00000 -0.00004 -0.00004 1.87998 A11 1.88722 0.00000 0.00000 -0.00002 -0.00002 1.88721 A12 1.97162 0.00000 0.00000 -0.00005 -0.00005 1.97158 A13 1.87868 0.00000 0.00000 0.00003 0.00003 1.87871 A14 1.92419 0.00000 0.00000 -0.00001 -0.00001 1.92419 A15 2.00664 0.00001 0.00000 0.00008 0.00008 2.00671 A16 2.10773 0.00000 0.00000 -0.00001 -0.00001 2.10772 A17 2.16880 0.00000 0.00000 -0.00007 -0.00007 2.16873 A18 2.00664 0.00001 0.00000 0.00008 0.00008 2.00671 A19 2.10773 0.00000 0.00000 -0.00001 -0.00001 2.10772 A20 2.16880 0.00000 0.00000 -0.00007 -0.00007 2.16873 A21 1.91041 0.00000 0.00000 -0.00005 -0.00005 1.91036 A22 1.91298 0.00000 0.00000 0.00000 0.00000 1.91298 A23 1.92936 0.00000 0.00000 0.00003 0.00003 1.92938 A24 1.90428 0.00000 0.00000 0.00001 0.00001 1.90429 A25 1.90804 0.00000 0.00000 0.00001 0.00001 1.90806 A26 1.89855 0.00000 0.00000 0.00000 0.00000 1.89854 A27 1.91041 0.00000 0.00000 -0.00005 -0.00005 1.91036 A28 1.91299 0.00000 0.00000 0.00000 0.00000 1.91298 A29 1.92935 0.00000 0.00000 0.00003 0.00003 1.92938 A30 1.90428 0.00000 0.00000 0.00001 0.00001 1.90429 A31 1.90804 0.00000 0.00000 0.00001 0.00001 1.90806 A32 1.89855 0.00000 0.00000 0.00000 0.00000 1.89854 D1 0.82341 0.00000 0.00000 -0.00009 -0.00009 0.82332 D2 2.97968 0.00000 0.00000 -0.00012 -0.00012 2.97956 D3 -1.22417 0.00000 0.00000 -0.00016 -0.00016 -1.22433 D4 -0.13006 0.00000 0.00000 -0.00021 -0.00021 -0.13027 D5 3.00451 0.00000 0.00000 -0.00022 -0.00022 3.00430 D6 0.82340 0.00000 0.00000 -0.00008 -0.00008 0.82332 D7 2.97968 0.00000 0.00000 -0.00011 -0.00011 2.97956 D8 -1.22417 0.00000 0.00000 -0.00015 -0.00015 -1.22432 D9 -0.13006 0.00000 0.00000 -0.00022 -0.00022 -0.13028 D10 3.00448 0.00000 0.00000 -0.00019 -0.00019 3.00429 D11 -0.69223 0.00000 0.00000 0.00031 0.00031 -0.69192 D12 2.45670 0.00000 0.00000 0.00028 0.00028 2.45698 D13 -2.79410 0.00000 0.00000 0.00033 0.00033 -2.79377 D14 0.35482 0.00000 0.00000 0.00030 0.00030 0.35513 D15 1.36065 0.00000 0.00000 0.00035 0.00035 1.36100 D16 -1.77361 0.00000 0.00000 0.00032 0.00032 -1.77329 D17 1.02318 0.00000 0.00000 -0.00082 -0.00082 1.02236 D18 3.11110 0.00000 0.00000 -0.00084 -0.00084 3.11026 D19 -1.07951 0.00000 0.00000 -0.00082 -0.00082 -1.08034 D20 -3.13506 0.00000 0.00000 -0.00078 -0.00078 -3.13584 D21 -1.04715 0.00000 0.00000 -0.00079 -0.00079 -1.04794 D22 1.04543 0.00000 0.00000 -0.00078 -0.00078 1.04465 D23 -1.03241 0.00000 0.00000 -0.00078 -0.00078 -1.03319 D24 1.05551 0.00000 0.00000 -0.00079 -0.00079 1.05471 D25 -3.13510 0.00000 0.00000 -0.00078 -0.00078 -3.13588 D26 -0.69223 0.00000 0.00000 0.00031 0.00031 -0.69192 D27 2.45666 0.00000 0.00000 0.00031 0.00031 2.45698 D28 -2.79410 0.00000 0.00000 0.00033 0.00033 -2.79377 D29 0.35479 0.00000 0.00000 0.00033 0.00033 0.35512 D30 1.36065 0.00000 0.00000 0.00034 0.00034 1.36099 D31 -1.77364 0.00000 0.00000 0.00035 0.00035 -1.77329 D32 1.02318 0.00000 0.00000 -0.00082 -0.00082 1.02236 D33 3.11110 0.00000 0.00000 -0.00084 -0.00084 3.11026 D34 -1.07951 0.00000 0.00000 -0.00082 -0.00082 -1.08034 D35 -3.13506 0.00000 0.00000 -0.00078 -0.00078 -3.13584 D36 -1.04715 0.00000 0.00000 -0.00079 -0.00079 -1.04794 D37 1.04543 0.00000 0.00000 -0.00078 -0.00078 1.04465 D38 -1.03241 0.00000 0.00000 -0.00078 -0.00078 -1.03319 D39 1.05550 0.00000 0.00000 -0.00079 -0.00079 1.05471 D40 -3.13511 0.00000 0.00000 -0.00078 -0.00078 -3.13588 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002041 0.001800 NO RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-1.569402D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 14 03:33:29 2015, MaxMem= 5426380800 cpu: 2.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_c01/l9999.exe) 1\1\ RAL UV 1000-SLATER\Freq\RwB97XD\Gen\C6H8O4\AB3\14-Feb-2015\0\\#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq\\MDJ5 \\0,1\O,-0.2589896116,-1.3416400446,-0.1100363199\O,0.2589713845,1.341 6305493,-0.1099715943\C,-1.259732953,-0.4618831814,0.4356965052\C,1.25 97971199,0.4618314613,0.4355421734\C,-1.0254931166,0.9662140546,-0.054 907448\O,-1.8992811145,1.7237593943,-0.3677550898\C,1.0254829835,-0.96 62285199,-0.0551349763\O,1.899221813,-1.7237389989,-0.3682033121\C,2.6 148711225,1.0061110534,0.0420801612\H,2.7239955463,2.022943488,0.42584 73255\H,3.3997180127,0.3774819581,0.4673312331\H,2.722965858,1.0164680 427,-1.0451527724\C,-2.6148656991,-1.006132945,0.04239659\H,-2.7239318 53,-2.0229954138,0.4261006033\H,-3.3996499992,-0.3775378259,0.46781312 83\H,-2.7231219362,-1.0164053218,-1.0448211897\H,1.1537465135,0.459755 8866,1.5294379911\H,-1.1535160708,-0.459893637,1.5295759915\\Version=E M64L-G09RevC.01\State=1-A\HF=-534.3004894\RMSD=2.622e-09\RMSF=9.373e-0 6\ZeroPoint=0.1425124\Thermal=0.156358\Dipole=0.0001036,-0.0000629,1.3 806225\DipoleDeriv=-2.0128374,0.2408821,0.2274779,-0.1976784,-0.637785 4,-0.0233657,0.0414729,-0.1006277,-0.3665856,-2.0128873,0.2409194,-0.2 272041,-0.1976714,-0.6377957,0.023376,-0.0412403,0.1005651,-0.3665308, 0.8109253,-0.1959541,-0.1487173,-0.328701,0.2953119,0.1489614,-0.16985 13,0.188143,0.3811491,0.8109811,-0.195995,0.1486439,-0.3287387,0.29533 75,-0.1489197,0.1697548,-0.1881126,0.3810736,2.3850443,-0.4529715,0.26 49578,-0.0634372,1.2288483,-0.2516102,0.2159319,-0.3201874,0.4181289,- 1.2570353,0.3479818,-0.1569536,0.563036,-0.9921334,0.1781171,-0.278231 9,0.2082419,-0.4817929,2.3849655,-0.452894,-0.265309,-0.0633775,1.2287 958,0.2516898,-0.2162516,0.3203312,0.4182499,-1.2569684,0.3479366,0.15 71029,0.5629791,-0.9920967,-0.1782472,0.2784145,-0.208346,-0.4818968,- 0.0312762,0.0424797,-0.0046766,-0.0219504,0.0466198,0.0184169,-0.01637 99,0.0140656,0.0716518,0.0631059,-0.0162733,0.01671,-0.0557947,-0.0762 393,-0.0566216,0.0208375,-0.0680709,0.0647553,-0.007206,0.0384379,-0.0 300396,0.0710955,0.0425238,0.05272,-0.0349719,0.0563002,0.0626642,0.05 62914,-0.0246602,-0.0154589,-0.0248788,0.0900034,-0.0153519,0.0349419, 0.0134675,-0.0834612,-0.0312709,0.0424792,0.0046938,-0.0219534,0.04662 26,-0.0184182,0.0163951,-0.0140745,0.071649,0.0631004,-0.0162638,-0.01 67101,-0.0557845,-0.0762488,0.0566191,-0.0208416,0.0680624,0.0647709,- 0.0071928,0.0384264,0.0300522,0.0710855,0.0425329,-0.0527323,0.0349881 ,-0.0563064,0.0626456,0.0562858,-0.024664,0.0154354,-0.0248742,0.09000 29,0.0153693,-0.0349657,-0.0134509,-0.0834596,-0.0070061,0.0200671,0.0 747968,0.0583234,0.0028485,0.014116,-0.0062028,0.0465092,-0.0665066,-0 .0070193,0.0200655,-0.0748014,0.0583205,0.0028519,-0.0141189,0.0062002 ,-0.0465095,-0.0665046\Polar=106.6111079,-8.1199578,83.2611847,-0.0036 461,0.0014786,64.6953863\PG=C01 [X(C6H8O4)]\NImag=0\\0.53941313,-0.006 63799,0.29013586,-0.05605554,0.10277521,0.11761096,0.01393302,0.001847 19,0.00205612,0.53943086,0.00184684,0.00849958,-0.00226561,-0.00665799 ,0.29015289,-0.00205788,0.00226591,0.00101008,0.05599057,-0.10275896,0 .11757745,-0.10821919,0.02973951,0.02409968,-0.02802263,-0.03770672,0. 01555382,0.51541614,0.04372078,-0.13616426,-0.04447567,-0.00397457,-0. 00629218,0.00637242,0.04832128,0.47150143,0.03499681,-0.04681845,-0.08 485039,0.00302674,0.00566471,0.01797081,0.04239390,-0.00388006,0.55852 947,-0.02802486,-0.03770621,-0.01554988,-0.10822806,0.02974865,-0.0240 9426,0.00501575,-0.00602292,-0.00160025,0.51540135,-0.00397523,-0.0062 9102,-0.00637324,0.04372987,-0.13617158,0.04446454,-0.00602339,-0.0017 9165,-0.00032049,0.04832427,0.47150266,-0.00301997,-0.00566114,0.01797 277,-0.03499052,0.04680936,-0.08483409,0.00159897,0.00032142,0.0001038 4,-0.04238244,0.00386723,0.55854090,-0.02192583,0.02988313,-0.00439482 ,-0.23252040,-0.05954584,0.00396581,-0.07990198,-0.03942324,0.00689473 ,-0.05368017,0.01767223,-0.00979886,0.80072998,-0.00330427,-0.02574540 ,0.00112053,-0.10473956,-0.14660643,0.03147035,-0.01272806,-0.16146791 ,0.02071303,0.01887467,0.01170765,-0.00853281,-0.23153704,0.73553240,0 .00679977,-0.02229458,0.00345352,0.02433434,0.03546460,-0.06410850,0.0 0077934,0.03485889,-0.10672896,-0.01140606,-0.00934872,-0.00686031,0.1 1638916,-0.19387979,0.30687493,0.00376491,0.00192513,0.00083123,-0.114 32884,0.03952283,-0.02200605,0.00050343,0.01129063,-0.00689059,0.00744 079,-0.01269705,0.00656881,-0.42692120,0.32652100,-0.13427685,0.537667 89,0.00845705,-0.00900782,0.00074022,0.03114574,0.02810485,-0.00389710 ,0.02920216,-0.02067122,0.02058022,-0.00598186,0.00451923,0.00089945,0 .30578669,-0.40588843,0.13180669,-0.36626303,0.41133621,-0.00272383,0. 00770525,-0.00085254,-0.01855281,-0.00377882,0.01479602,-0.01298034,0. 01216277,0.01834666,0.00142147,0.00109474,0.00616819,-0.12748903,0.135 81223,-0.12884637,0.15832309,-0.15182397,0.09108789,-0.23252439,-0.059 55094,-0.00394583,-0.02192612,0.02988610,0.00440099,-0.05367732,0.0176 7258,0.00980805,-0.07990354,-0.03942757,-0.00690331,0.01893772,0.01988 720,-0.00702466,-0.00339080,-0.00969935,0.00329733,0.80069198,-0.10474 221,-0.14660084,-0.03146184,-0.00330397,-0.02574744,-0.00112279,0.0188 7522,0.01170606,0.00853173,-0.01273114,-0.16146412,-0.02071348,0.01988 630,0.00122703,-0.00120571,-0.00692045,0.00121055,-0.00071018,-0.23149 365,0.73549449,-0.02431783,-0.03546242,-0.06411006,-0.00679607,0.02228 769,0.00345519,0.01141513,0.00934750,-0.00686222,-0.00078559,-0.034857 86,-0.10673149,0.00702484,0.00120192,0.00486974,-0.00308402,0.00088972 ,-0.00169628,-0.11649581,0.19395966,0.30695276,-0.11432245,0.03952126, 0.02203043,0.00376521,0.00192389,-0.00083178,0.00743950,-0.01269673,-0 .00656997,0.00050655,0.01128798,0.00689499,-0.00339084,-0.00692064,0.0 0308362,-0.00042419,0.00434578,-0.00172350,-0.42687931,0.32648492,0.13 436196,0.53761758,0.03114425,0.02810449,0.00389343,0.00845660,-0.00900 685,-0.00074208,-0.00598173,0.00451931,-0.00089876,0.02919753,-0.02066 832,-0.02058932,-0.00969916,0.00121060,-0.00088785,0.00434581,-0.00246 831,0.00136997,0.30575206,-0.40586002,-0.13188476,-0.36622202,0.411304 36,0.01857647,0.00377381,0.01479034,0.00272389,-0.00770637,-0.00085349 ,-0.00142229,-0.00109279,0.00616939,0.01298589,-0.01216770,0.01834044, -0.00329793,0.00071163,-0.00169630,0.00172414,-0.00137104,0.00112875,0 .12757273,-0.13589479,-0.12891800,-0.15843628,0.15191626,0.09117137,0. 00298099,0.00175892,0.00188176,-0.04115010,-0.00327669,0.00087985,-0.0 0112846,0.00044815,0.00018598,-0.17714736,-0.04255694,0.03776011,0.001 30669,0.00329437,-0.00077650,-0.00218015,-0.00005468,-0.00015391,-0.00 390727,-0.01491543,-0.00324285,-0.00266152,0.00348125,0.00009324,0.526 42252,-0.00476294,-0.00606489,-0.00280145,0.03282341,0.00883840,-0.003 71502,0.00235140,-0.00119775,-0.00076965,-0.05570730,-0.10170222,0.016 61703,-0.00213346,-0.00450280,0.00111412,0.00370890,-0.00030699,0.0006 0410,-0.02903760,-0.01276105,0.00918016,-0.00253237,0.00172875,-0.0003 1211,-0.03683545,0.59768094,-0.00257623,-0.00409138,-0.00171291,-0.021 85718,-0.00436382,0.00495320,0.00073144,-0.00007460,-0.00057026,0.0459 4823,0.01578211,-0.09440230,0.00105130,0.00240881,-0.00059150,-0.00240 253,0.00044285,-0.00045208,-0.01110194,-0.00342164,0.00460539,-0.00109 445,-0.00073097,-0.00084096,0.02357369,0.00740730,0.60052867,-0.001775 09,-0.00233793,-0.00092578,0.00279983,0.00023954,0.00013651,0.00091072 ,-0.00043599,-0.00034525,-0.00583918,-0.03222554,-0.01153501,-0.000499 70,-0.00030523,0.00015983,0.00030332,0.00007249,0.00001062,-0.00586028 ,0.00210528,0.00315781,0.00127602,-0.00019918,-0.00049013,-0.05165780, -0.02203010,-0.00851655,0.05558318,-0.00101447,-0.00072474,-0.00040002 ,0.00056274,0.00101078,0.00007940,0.00050476,-0.00010422,-0.00018966,0 .00064412,-0.01148998,-0.00374321,0.00000106,0.00006629,0.00016320,-0. 00015036,0.00012126,-0.00007945,-0.00049126,0.00092245,0.00129306,-0.0 0066428,-0.00019880,-0.00012046,-0.02611728,-0.29142106,-0.09227551,0. 02906621,0.31306159,0.00042900,0.00082805,0.00030786,-0.00049525,-0.00 035186,-0.00001132,-0.00013232,0.00007194,0.00010859,0.00027309,0.0106 4765,0.00261304,-0.00021604,0.00011007,-0.00008265,0.00010282,-0.00003 889,0.00001660,0.00264120,-0.00032915,-0.00009856,-0.00031666,0.000080 67,0.00036255,-0.00867168,-0.09385795,-0.08628195,0.00772672,0.1002224 2,0.08659060,0.00096819,-0.00009471,-0.00013591,-0.00881537,-0.0030543 8,0.00145371,-0.00029075,0.00027197,0.00005801,-0.01719965,0.01830617, -0.01313921,0.00203955,0.00152965,-0.00023841,-0.00153989,0.00025835,- 0.00024101,-0.00206359,0.00144739,0.00020533,0.00179712,-0.00045857,0. 00002903,-0.19459499,0.11449090,-0.07742196,0.00416691,-0.00306271,0.0 0285271,0.21073541,0.00066055,0.00029254,-0.00001320,-0.00428058,-0.00 079566,0.00029798,-0.00013523,0.00016292,0.00004491,-0.00789267,0.0068 7872,-0.00575346,0.00006046,0.00105225,-0.00026691,-0.00056553,-0.0000 4031,-0.00004616,-0.00035736,-0.00025022,-0.00049901,-0.00071551,-0.00 142115,-0.00039690,0.11866664,-0.14244602,0.06604472,0.02200272,-0.014 54945,0.01289273,-0.12634549,0.15047696,0.00049741,-0.00009185,-0.0001 0115,0.00317124,0.00076806,0.00062095,-0.00004832,0.00002623,-0.000016 11,0.00562513,-0.00672155,0.00179878,0.00001212,-0.00033467,0.00063492 ,0.00043923,-0.00010376,-0.00001908,-0.00125177,0.00059923,0.00064218, 0.00086952,-0.00000361,-0.00022337,-0.07940446,0.06530233,-0.09249911, 0.01041111,-0.00655661,0.00445977,0.08450028,-0.07104387,0.09469816,-0 .00021208,0.00007233,-0.00007477,0.00321567,0.00007463,-0.00047560,0.0 0010707,-0.00003688,0.00010463,-0.00577241,-0.00145149,0.03377238,-0.0 0048653,-0.00035324,0.00000213,0.00026883,-0.00000389,0.00002931,0.000 40846,0.00196150,0.00100489,0.00047528,-0.00057258,-0.00018825,-0.0521 4360,-0.00014028,0.02210291,-0.00060962,0.00069763,-0.00348317,0.00380 664,-0.00157953,-0.02437094,0.05610790,0.00052154,0.00010409,-0.000061 72,0.00048003,0.00011938,-0.00097981,-0.00015096,0.00011597,0.00006012 ,-0.00048965,-0.00192410,0.01430152,0.00045270,0.00004318,-0.00000041, -0.00020850,0.00003113,0.00001730,-0.00102009,0.00077685,0.00177617,0. 00064014,-0.00017019,-0.00062425,-0.00122032,-0.04963889,-0.00033581,0 .00320305,0.00284924,-0.03077536,-0.00339988,-0.00001034,0.01862379,0. 00377746,0.04795780,0.00003920,0.00030236,0.00004996,0.00017843,-0.000 25732,0.00106887,-0.00013666,0.00000818,-0.00008359,0.00018052,0.00106 413,-0.00765420,-0.00020834,-0.00011450,0.00014653,0.00016822,-0.00006 351,0.00003013,0.00089472,-0.00173495,-0.00001313,-0.00086670,0.000560 23,0.00049354,0.02571915,0.00158912,-0.32701813,0.00044991,0.00136980, -0.00846115,0.00174941,-0.00114683,-0.01013044,-0.02928360,-0.00229851 ,0.35058984,-0.04114722,-0.00327605,-0.00087338,0.00298113,0.00175967, -0.00188232,-0.17715989,-0.04255666,-0.03775105,-0.00112866,0.00044818 ,-0.00018584,-0.00390521,-0.01491532,0.00324292,-0.00266135,0.00348135 ,-0.00009259,0.00130660,0.00329394,0.00077651,-0.00217974,-0.00005479, 0.00015420,0.00001616,-0.00022508,-0.00006504,-0.00005405,-0.00001560, -0.00000124,0.00007295,0.00001039,0.00000780,0.00003174,0.00004174,-0. 00000422,0.52641534,0.03282224,0.00883776,0.00371045,-0.00476276,-0.00 606541,0.00280178,-0.05570675,-0.10169853,-0.01660982,0.00235159,-0.00 119781,0.00076921,-0.02903984,-0.01276072,-0.00917716,-0.00253241,0.00 172870,0.00031280,-0.00213353,-0.00450255,-0.00111412,0.00370863,-0.00 030688,-0.00060471,-0.00022509,0.00040816,-0.00003787,0.00011878,0.000 06998,0.00000641,-0.00012889,-0.00003539,-0.00001116,0.00004175,-0.000 05417,-0.00001662,-0.03683314,0.59768045,0.02186658,0.00436457,0.00495 076,0.00257522,0.00409079,-0.00171248,-0.04594011,-0.01577685,-0.09439 101,-0.00073118,0.00007451,-0.00057008,0.01110095,0.00342248,0.0046029 0,0.00109452,0.00073068,-0.00084106,-0.00105175,-0.00240961,-0.0005917 6,0.00240307,-0.00044281,-0.00045259,0.00006507,0.00003790,0.00038841, 0.00001848,0.00003098,-0.00003002,0.00003555,-0.00000280,-0.00003368,- 0.00009281,-0.00003854,0.00000680,-0.02356498,-0.00740229,0.60053119,0 .00279992,0.00023958,-0.00013687,-0.00177506,-0.00233815,0.00092590,-0 .00583761,-0.03222804,0.01153377,0.00091082,-0.00043604,0.00034509,-0. 00586116,0.00210564,-0.00315679,0.00127615,-0.00019925,0.00048997,-0.0 0049967,-0.00030525,-0.00015980,0.00030330,0.00007251,-0.00001066,-0.0 0005405,0.00011878,-0.00001847,0.00002689,0.00001622,0.00000545,-0.000 04836,-0.00000913,0.00000182,0.00000483,-0.00001855,-0.00000008,-0.051 65392,-0.02201668,0.00850929,0.05557956,0.00056270,0.00101079,-0.00007 938,-0.00101439,-0.00072471,0.00040009,0.00064465,-0.01148948,0.003741 98,0.00050479,-0.00010424,0.00018957,-0.00049128,0.00092253,-0.0012929 5,-0.00066428,-0.00019880,0.00012053,0.00000100,0.00006631,-0.00016319 ,-0.00015034,0.00012125,0.00007948,-0.00001561,0.00006998,-0.00003097, 0.00001622,-0.00000603,0.00000564,-0.00003225,-0.00000578,0.00000453,0 .00000243,-0.00000963,0.00000040,-0.02610412,-0.29143672,0.09226431,0. 02905180,0.31307837,0.00049489,0.00035189,-0.00001133,-0.00042878,-0.0 0082778,0.00030774,-0.00027176,-0.01064388,0.00261086,0.00013224,-0.00 007189,0.00010852,-0.00264035,0.00032889,-0.00009773,0.00031644,-0.000 08071,0.00036242,0.00021612,-0.00011001,-0.00008269,-0.00010288,0.0000 3889,0.00001663,0.00000125,-0.00000642,-0.00003002,-0.00000545,-0.0000 0565,0.00000509,-0.00000834,0.00000338,0.00000462,0.00000008,0.0000004 1,-0.00000060,0.00866409,0.09384611,-0.08626901,-0.00771949,-0.1002100 0,0.08657618,-0.00881598,-0.00305437,-0.00145259,0.00096818,-0.0000947 0,0.00013574,-0.01719863,0.01830600,0.01314319,-0.00029076,0.00027197, -0.00005794,-0.00206349,0.00144735,-0.00020477,0.00179706,-0.00045856, -0.00002939,0.00203953,0.00152969,0.00023832,-0.00153989,0.00025832,0. 00024127,0.00007294,-0.00012889,-0.00003558,-0.00004836,-0.00003225,0. 00000834,0.00002800,0.00001307,0.00000832,-0.00000901,0.00001624,0.000 00344,-0.19457048,0.11447424,0.07744607,0.00416497,-0.00306149,-0.0028 5288,0.21070900,-0.00428036,-0.00079559,-0.00029748,0.00066062,0.00029 253,0.00001313,-0.00789142,0.00687767,0.00575492,-0.00013525,0.0001629 3,-0.00004487,-0.00035736,-0.00025015,0.00049896,-0.00071538,-0.001421 09,0.00039691,0.00006048,0.00105221,0.00026694,-0.00056548,-0.00004033 ,0.00004625,0.00001039,-0.00003539,0.00000280,-0.00000913,-0.00000578, -0.00000338,0.00001307,-0.00000462,0.00000117,-0.00000342,0.00000639,0 .00000109,0.11864959,-0.14243488,-0.06606637,0.02200164,-0.01454894,-0 .01289748,-0.12632731,0.15046491,-0.00317015,-0.00076772,0.00062150,-0 .00049755,0.00009190,-0.00010109,-0.00562301,0.00671905,0.00179854,0.0 0004835,-0.00002626,-0.00001611,0.00125220,-0.00059956,0.00064205,-0.0 0086988,0.00000357,-0.00022319,-0.00001232,0.00033447,0.00063493,-0.00 043905,0.00010372,-0.00001902,-0.00000782,0.00001118,-0.00003367,-0.00 000182,-0.00000453,0.00000462,-0.00000832,-0.00000118,0.00000492,0.000 00457,0.00000016,0.00000162,0.07942874,-0.06532334,-0.09253073,-0.0104 0937,0.00655561,0.00446130,-0.08452717,0.07106728,0.09473243,0.0032156 8,0.00007458,0.00047534,-0.00021209,0.00007228,0.00007481,-0.00577730, -0.00144901,-0.03377296,0.00010708,-0.00003687,-0.00010467,0.00040816, 0.00196178,-0.00100477,0.00047543,-0.00057272,0.00018814,-0.00048647,- 0.00035323,-0.00000208,0.00026879,-0.00000386,-0.00002935,0.00003175,0 .00004175,0.00009281,0.00000483,0.00000243,-0.00000008,-0.00000901,-0. 00000342,-0.00000457,-0.00004316,-0.00002341,0.00001190,-0.05215272,-0 .00013896,-0.02214379,-0.00060916,0.00069717,0.00348203,0.00381006,-0. 00158126,0.02436883,0.05611855,0.00048015,0.00011930,0.00097972,0.0005 2154,0.00010412,0.00006164,-0.00049169,-0.00192292,-0.01430100,-0.0001 5098,0.00011598,-0.00006008,-0.00102036,0.00077686,-0.00177577,0.00064 013,-0.00017033,0.00062409,0.00045267,0.00004317,0.00000033,-0.0002084 9,0.00003113,-0.00001727,0.00004174,-0.00005417,0.00003853,-0.00001854 ,-0.00000963,-0.00000041,0.00001624,0.00000639,-0.00000017,-0.00002341 ,0.00000081,0.00000287,-0.00121842,-0.04963804,0.00035761,0.00320766,0 .00284694,0.03077580,-0.00340254,-0.00000899,-0.01862252,0.00377583,0. 04795683,-0.00017870,0.00025727,0.00106873,-0.00003914,-0.00030236,0.0 0004993,-0.00018090,-0.00106348,-0.00765008,0.00013663,-0.00000816,-0. 00008360,-0.00089484,0.00173490,-0.00001260,0.00086671,-0.00056021,0.0 0049333,0.00020847,0.00011455,0.00014650,-0.00016828,0.00006351,0.0000 3017,0.00000422,0.00001661,0.00000679,0.00000008,-0.00000040,-0.000000 60,-0.00000344,-0.00000109,0.00000162,-0.00001189,-0.00000287,0.000005 19,-0.02576015,-0.00156741,-0.32701232,-0.00045080,-0.00136902,-0.0084 5932,-0.00175176,0.00114783,-0.01013520,0.02932781,0.00227414,0.350582 51,-0.00010216,0.00018024,0.00158406,-0.01001278,0.00741953,-0.0305857 7,-0.00038288,0.00021235,-0.00151371,-0.05178521,-0.00142277,0.0336634 3,0.00579202,0.00067922,-0.00317398,-0.00231529,0.00116160,0.00048766, 0.00194181,-0.00149742,-0.00647417,0.00026380,-0.00067806,0.00026115,- 0.00407606,0.00011365,0.03188314,0.00127720,0.00006172,-0.00072759,0.0 0091740,0.00044919,-0.00049219,-0.00524376,-0.00268403,0.00115190,-0.0 0012961,-0.00011534,0.00029358,-0.00000483,-0.00000866,-0.00000470,0.0 0002944,0.00002142,-0.00002826,0.00009377,0.00008249,0.00004718,0.0647 0252,-0.00252601,-0.00200473,0.00351744,0.01103262,-0.00370780,0.02850 576,0.00051365,-0.00028661,-0.00102453,-0.00334128,-0.05179536,-0.0197 0094,-0.00583891,-0.00056156,0.00191233,0.00203786,-0.00090088,-0.0006 5765,0.00533812,0.00524779,-0.03431081,0.00072539,-0.00597812,0.003123 70,-0.00230273,0.00121426,0.01338243,0.00065889,0.00035852,0.00048810, 0.00030425,0.00071064,-0.00046797,-0.00253805,-0.00020386,0.00074282,- 0.00018122,0.00019072,0.00014700,0.00007847,0.00004960,-0.00000334,-0. 00006110,-0.00002149,-0.00000987,0.00007502,0.00000633,0.00000874,-0.0 0330676,0.05792340,-0.00014429,-0.00104872,0.00013166,-0.01054336,0.00 638722,-0.01032098,-0.00027841,-0.00020534,0.00040065,0.02951923,-0.00 730464,-0.30489453,0.00463721,0.00225285,-0.00087946,-0.00165453,0.000 15208,0.00000775,0.00338654,-0.00217222,-0.01132297,-0.00074913,-0.001 69416,0.00049295,0.00208347,-0.00050046,-0.00637228,-0.00027529,0.0001 9704,0.00051209,0.00032305,-0.00010601,0.00018869,0.00106479,0.0003874 1,0.00094616,-0.00000938,-0.00008319,0.00032269,-0.00002420,-0.0000195 7,-0.00001456,0.00001047,0.00000630,-0.00003168,0.00010469,0.00004958, 0.00002256,-0.02691100,0.00402404,0.33091474,-0.01000658,0.00741636,0. 03058676,-0.00010245,0.00018051,-0.00158406,-0.05179596,-0.00141970,-0 .03370202,-0.00038248,0.00021220,0.00151397,0.00194237,-0.00149753,0.0 0647167,0.00026389,-0.00067786,-0.00026119,0.00579266,0.00067851,0.003 17343,-0.00231522,0.00116163,-0.00048715,-0.00012967,-0.00011531,-0.00 029357,-0.00000483,-0.00000866,0.00000470,0.00002944,0.00002141,0.0000 2826,0.00009375,0.00008249,-0.00004718,-0.00408109,0.00011616,-0.03188 377,0.00127738,0.00006165,0.00072749,0.00091742,0.00044916,0.00049202, -0.00524420,-0.00268403,-0.00115119,-0.00096536,-0.00066822,-0.0005398 5,0.06471090,0.01102739,-0.00370513,-0.02850739,-0.00252655,-0.0020044 6,-0.00351725,-0.00333667,-0.05179664,0.01972080,0.00051363,-0.0002867 7,0.00102452,0.00534391,0.00524460,0.03431106,0.00072471,-0.00597776,- 0.00312446,-0.00583886,-0.00056068,-0.00191098,0.00203788,-0.00090091, 0.00065724,-0.00018124,0.00019074,-0.00014698,0.00007847,0.00004959,0. 00000333,-0.00006110,-0.00002149,0.00000988,0.00007503,0.00000634,-0.0 0000875,-0.00230446,0.00121531,-0.01338156,0.00065881,0.00035856,-0.00 048821,0.00030434,0.00071061,0.00046801,-0.00253811,-0.00020377,-0.000 74255,-0.00066838,-0.00024084,-0.00032220,-0.00330878,0.05792270,0.010 54429,-0.00638805,-0.01032975,0.00014412,0.00104856,0.00013169,-0.0295 5817,0.00732429,-0.30488618,0.00027888,0.00020560,0.00040024,-0.003388 11,0.00217363,-0.01132020,0.00074922,0.00169370,0.00049285,-0.00463875 ,-0.00225329,-0.00087952,0.00165507,-0.00015235,0.00000759,0.00000943, 0.00008319,0.00032270,0.00002421,0.00001958,-0.00001457,-0.00001048,-0 .00000630,-0.00003168,-0.00010468,-0.00004959,0.00002258,-0.00208405,0 .00050091,-0.00636802,0.00027523,-0.00019706,0.00051189,-0.00032309,0. 00010599,0.00018880,-0.00106407,-0.00038710,0.00094640,0.00053928,0.00 032275,-0.00010347,0.02695168,-0.00404448,0.33090866\\0.00001120,0.000 00951,0.00000111,-0.00001122,-0.00000887,0.00000225,-0.00000278,-0.000 02221,0.00000065,0.00000268,0.00002264,-0.00000094,-0.00001026,0.00000 959,-0.00000904,-0.00000438,-0.00001159,0.00000121,0.00001039,-0.00001 146,-0.00000396,0.00000406,0.00001263,-0.00000046,-0.00001211,0.000013 35,0.00000261,-0.00000728,0.00001252,0.00000119,0.00000180,0.00001684, -0.00000054,-0.00000740,0.00001671,0.00000142,0.00001225,-0.00001311,0 .00000253,0.00000735,-0.00001248,0.00000123,-0.00000177,-0.00001683,-0 .00000059,0.00000741,-0.00001672,0.00000137,-0.00000394,0.00000562,-0. 00000007,0.00000399,-0.00000613,0.\\\@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 24 minutes 31.2 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 14 03:33:29 2015.