Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/110101/Gau-27194.inp" -scrdir="/scratch/webmo-13362/110101/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27195. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------- #N B3LYP/gen OPT FREQ --------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- I3(-1) opt B3LYP/6-311G** ------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 I I 1 B1 I 1 B2 2 A1 Variables: B1 3.1 B2 3.1 A1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.1 estimate D2E/DX2 ! ! R2 R(1,3) 3.1 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.000000 2 53 0 0.000000 0.000000 3.100000 3 53 0 0.000000 0.000000 -3.100000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 I 0.000000 2 I 3.100000 0.000000 3 I 3.100000 6.200000 0.000000 Stoichiometry I3(1-) Framework group D*H[O(I),C*(I.I)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.000000 2 53 0 0.000000 0.000000 3.100000 3 53 0 0.000000 0.000000 -3.100000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 0.2072053 0.2072053 General basis read from cards: (5D, 7F) There are 59 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 19 symmetry adapted cartesian basis functions of B2G symmetry. There are 19 symmetry adapted cartesian basis functions of B3G symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 43 symmetry adapted cartesian basis functions of B1U symmetry. There are 23 symmetry adapted cartesian basis functions of B2U symmetry. There are 23 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 19 symmetry adapted basis functions of B2G symmetry. There are 19 symmetry adapted basis functions of B3G symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of B1U symmetry. There are 23 symmetry adapted basis functions of B2U symmetry. There are 23 symmetry adapted basis functions of B3U symmetry. 186 basis functions, 279 primitive gaussians, 201 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1198.7570797817 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 186 RedAO= T EigKep= 3.55D-03 NBF= 49 10 19 19 5 38 23 23 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 49 10 19 19 5 38 23 23 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTG) (DLTU) (DLTG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) Virtual (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=171253095. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -20758.7549315 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0001 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTU) (DLTG) (DLTU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) Virtual (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- ******************************-176.16893-176.13344 Alpha occ. eigenvalues -- -176.13344-165.57304-165.57013-165.57013-165.53647 Alpha occ. eigenvalues -- -165.53647-165.53506-165.53506-165.53506-165.53506 Alpha occ. eigenvalues -- -35.66472 -35.62949 -35.62949 -31.15939 -31.15098 Alpha occ. eigenvalues -- -31.15098 -31.12124 -31.12124 -31.11729 -31.11729 Alpha occ. eigenvalues -- -31.11729 -31.11729 -22.80938 -22.80742 -22.80742 Alpha occ. eigenvalues -- -22.80158 -22.80158 -22.77212 -22.77211 -22.77119 Alpha occ. eigenvalues -- -22.77119 -22.77118 -22.77118 -22.76845 -22.76845 Alpha occ. eigenvalues -- -22.76845 -22.76845 -6.21288 -6.17807 -6.17806 Alpha occ. eigenvalues -- -4.62794 -4.60884 -4.60884 -4.58707 -4.58707 Alpha occ. eigenvalues -- -4.57738 -4.57738 -4.57738 -4.57738 -1.89240 Alpha occ. eigenvalues -- -1.88699 -1.88699 -1.87097 -1.87097 -1.85284 Alpha occ. eigenvalues -- -1.85284 -1.84996 -1.84996 -1.84996 -1.84996 Alpha occ. eigenvalues -- -1.84173 -1.84173 -1.84173 -1.84173 -0.51497 Alpha occ. eigenvalues -- -0.47287 -0.44810 -0.20976 -0.15129 -0.15129 Alpha occ. eigenvalues -- -0.11957 -0.11957 -0.11592 -0.10160 -0.10160 Alpha virt. eigenvalues -- 0.00588 0.30042 0.30644 0.32398 0.32398 Alpha virt. eigenvalues -- 0.33012 0.33012 0.36463 0.36812 0.36812 Alpha virt. eigenvalues -- 0.38051 0.45161 0.46880 0.46989 0.46989 Alpha virt. eigenvalues -- 0.50278 0.53711 0.53711 0.56117 0.56118 Alpha virt. eigenvalues -- 0.56669 0.56670 0.58307 0.58307 0.64006 Alpha virt. eigenvalues -- 0.64006 0.73295 0.88141 1.34239 1.38339 Alpha virt. eigenvalues -- 1.38339 1.42317 1.42317 1.46465 1.46465 Alpha virt. eigenvalues -- 1.48415 1.60320 4.02024 4.04528 4.04528 Alpha virt. eigenvalues -- 4.09901 4.09906 4.12847 4.12850 4.13113 Alpha virt. eigenvalues -- 4.13117 4.13292 4.13292 4.17252 4.18547 Alpha virt. eigenvalues -- 4.18547 4.24302 4.26803 4.39036 4.46795 Alpha virt. eigenvalues -- 6.09236 6.09236 6.12567 6.13220 6.13220 Alpha virt. eigenvalues -- 6.16175 6.16175 6.18608 6.23723 27.73985 Alpha virt. eigenvalues -- 27.80553 27.82933 28.44878 28.44878 28.46984 Alpha virt. eigenvalues -- 28.48630 28.48630 28.49893 28.50553 28.50553 Alpha virt. eigenvalues -- 28.55893 28.65677 28.65677 28.66727 28.67466 Alpha virt. eigenvalues -- 28.67467 28.70687 28.70688 28.70728 28.70729 Alpha virt. eigenvalues -- 28.70887 28.70887 28.72331 28.72331 28.77071 Alpha virt. eigenvalues -- 28.84403 128.00224 128.00224 128.02253 128.03854 Alpha virt. eigenvalues -- 128.03854 128.05109 128.05109 128.06624 128.09753 Alpha virt. eigenvalues -- 151.57753 151.63820 151.668211901.710731901.77379 Alpha virt. eigenvalues -- 1901.80442 Condensed to atoms (all electrons): 1 2 3 1 I 53.039275 0.002484 0.002484 2 I 0.002484 53.469983 0.005411 3 I 0.002484 0.005411 53.469983 Mulliken charges: 1 1 I -0.044244 2 I -0.477878 3 I -0.477878 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I -0.044244 2 I -0.477878 3 I -0.477878 Electronic spatial extent (au): = 3872.6800 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.9146 YY= -92.9146 ZZ= -130.2256 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.4370 YY= 12.4370 ZZ= -24.8740 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -144.0044 YYYY= -144.0044 ZZZZ= -3961.6274 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.0015 XXZZ= -653.9859 YYZZ= -653.9859 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.198757079782D+03 E-N=-5.170567684172D+04 KE= 2.075634050723D+04 Symmetry AG KE= 8.687235751346D+03 Symmetry B1G KE= 3.852311980696D+02 Symmetry B2G KE= 1.184736573193D+03 Symmetry B3G KE= 1.184736573193D+03 Symmetry AU KE= 1.925970958333D+02 Symmetry B1U KE= 5.537353562832D+03 Symmetry B2U KE= 1.792224876383D+03 Symmetry B3U KE= 1.792224876383D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.000000000 0.000000000 0.000000000 2 53 0.000000000 0.000000000 -0.004609247 3 53 0.000000000 0.000000000 0.004609247 ------------------------------------------------------------------- Cartesian Forces: Max 0.004609247 RMS 0.002172820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004609247 RMS 0.003259230 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 A2 R1 0.04092 R2 0.00000 0.04092 A1 0.00000 0.00000 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.04092 0.04092 RFO step: Lambda=-1.01328331D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07772416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.32D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.85815 -0.00461 0.00000 -0.10992 -0.10992 5.74823 R2 5.85815 -0.00461 0.00000 -0.10992 -0.10992 5.74823 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004609 0.000450 NO RMS Force 0.003259 0.000300 NO Maximum Displacement 0.109919 0.001800 NO RMS Displacement 0.077724 0.001200 NO Predicted change in Energy=-5.188844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.000000 2 53 0 0.000000 0.000000 3.041834 3 53 0 0.000000 0.000000 -3.041834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 I 0.000000 2 I 3.041834 0.000000 3 I 3.041834 6.083667 0.000000 Stoichiometry I3(1-) Framework group D*H[O(I),C*(I.I)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.000000 2 53 0 0.000000 0.000000 3.041834 3 53 0 0.000000 0.000000 -3.041834 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 0.2152055 0.2152055 Basis read from rwf: (5D, 7F) There are 59 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 19 symmetry adapted cartesian basis functions of B2G symmetry. There are 19 symmetry adapted cartesian basis functions of B3G symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 43 symmetry adapted cartesian basis functions of B1U symmetry. There are 23 symmetry adapted cartesian basis functions of B2U symmetry. There are 23 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 19 symmetry adapted basis functions of B2G symmetry. There are 19 symmetry adapted basis functions of B3G symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of B1U symmetry. There are 23 symmetry adapted basis functions of B2U symmetry. There are 23 symmetry adapted basis functions of B3U symmetry. 186 basis functions, 279 primitive gaussians, 201 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1221.6798914109 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 186 RedAO= T EigKep= 3.54D-03 NBF= 49 10 19 19 5 38 23 23 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 49 10 19 19 5 38 23 23 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-13362/110101/Gau-27195.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTU) (DLTG) (DLTU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (SGG) (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (DLTG) (DLTG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (DLTU) (DLTU) (SGU) (SGU) (SGU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (DLTU) (SGU) (SGU) (SGU) (SGU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=171253095. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -20758.7554496 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.000000000 0.000000000 0.000000000 2 53 0.000000000 0.000000000 0.000078575 3 53 0.000000000 0.000000000 -0.000078575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078575 RMS 0.000037041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000078575 RMS 0.000055561 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.18D-04 DEPred=-5.19D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 5.0454D-01 4.6634D-01 Trust test= 9.99D-01 RLast= 1.55D-01 DXMaxT set to 4.66D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.04178 R2 0.00086 0.04178 A1 0.00000 0.00000 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.04092 0.04265 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01500. Iteration 1 RMS(Cart)= 0.00116555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.37D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.74823 0.00008 0.00165 0.00000 0.00165 5.74988 R2 5.74823 0.00008 0.00165 0.00000 0.00165 5.74988 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001648 0.001800 YES RMS Displacement 0.001166 0.001200 YES Predicted change in Energy=-1.431603D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.0418 -DE/DX = 0.0001 ! ! R2 R(1,3) 3.0418 -DE/DX = 0.0001 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.000000 2 53 0 0.000000 0.000000 3.041834 3 53 0 0.000000 0.000000 -3.041834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 I 0.000000 2 I 3.041834 0.000000 3 I 3.041834 6.083667 0.000000 Stoichiometry I3(1-) Framework group D*H[O(I),C*(I.I)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.000000 2 53 0 0.000000 0.000000 3.041834 3 53 0 0.000000 0.000000 -3.041834 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 0.2152055 0.2152055 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTU) (DLTG) (DLTU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) Virtual (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- ******************************-176.16707-176.13171 Alpha occ. eigenvalues -- -176.13171-165.57117-165.56826-165.56826-165.53472 Alpha occ. eigenvalues -- -165.53472-165.53334-165.53334-165.53334-165.53334 Alpha occ. eigenvalues -- -35.66292 -35.62781 -35.62780 -31.15763 -31.14915 Alpha occ. eigenvalues -- -31.14915 -31.11950 -31.11950 -31.11564 -31.11564 Alpha occ. eigenvalues -- -31.11564 -31.11564 -22.80760 -22.80562 -22.80562 Alpha occ. eigenvalues -- -22.79974 -22.79974 -22.77039 -22.77039 -22.76948 Alpha occ. eigenvalues -- -22.76948 -22.76948 -22.76948 -22.76680 -22.76680 Alpha occ. eigenvalues -- -22.76680 -22.76680 -6.21124 -6.17648 -6.17648 Alpha occ. eigenvalues -- -4.62644 -4.60713 -4.60713 -4.58541 -4.58541 Alpha occ. eigenvalues -- -4.57584 -4.57584 -4.57584 -4.57584 -1.89099 Alpha occ. eigenvalues -- -1.88548 -1.88548 -1.86926 -1.86926 -1.85127 Alpha occ. eigenvalues -- -1.85126 -1.84839 -1.84839 -1.84838 -1.84838 Alpha occ. eigenvalues -- -1.84025 -1.84025 -1.84025 -1.84025 -0.51792 Alpha occ. eigenvalues -- -0.47335 -0.44447 -0.21333 -0.15235 -0.15235 Alpha occ. eigenvalues -- -0.11894 -0.11894 -0.11369 -0.09859 -0.09859 Alpha virt. eigenvalues -- 0.01573 0.30123 0.30322 0.32565 0.32565 Alpha virt. eigenvalues -- 0.33169 0.33169 0.36321 0.36900 0.36900 Alpha virt. eigenvalues -- 0.37611 0.45563 0.46259 0.46259 0.47996 Alpha virt. eigenvalues -- 0.51121 0.53660 0.53661 0.56210 0.56211 Alpha virt. eigenvalues -- 0.56919 0.56919 0.58549 0.58549 0.65168 Alpha virt. eigenvalues -- 0.65168 0.74155 0.90262 1.35828 1.38179 Alpha virt. eigenvalues -- 1.38179 1.42469 1.42469 1.46876 1.46876 Alpha virt. eigenvalues -- 1.49437 1.60504 4.02132 4.04187 4.04187 Alpha virt. eigenvalues -- 4.09974 4.09979 4.12984 4.12987 4.13343 Alpha virt. eigenvalues -- 4.13347 4.13562 4.13562 4.18322 4.19711 Alpha virt. eigenvalues -- 4.19711 4.25436 4.28441 4.40025 4.48486 Alpha virt. eigenvalues -- 6.09340 6.09340 6.13409 6.13409 6.14671 Alpha virt. eigenvalues -- 6.16454 6.16454 6.19324 6.23035 27.74051 Alpha virt. eigenvalues -- 27.81033 27.83569 28.45001 28.45001 28.48804 Alpha virt. eigenvalues -- 28.48804 28.48934 28.50727 28.50833 28.50833 Alpha virt. eigenvalues -- 28.55469 28.65659 28.65659 28.66995 28.67634 Alpha virt. eigenvalues -- 28.67634 28.70847 28.70847 28.70905 28.70905 Alpha virt. eigenvalues -- 28.71120 28.71120 28.72937 28.72937 28.77684 Alpha virt. eigenvalues -- 28.86089 128.00378 128.00378 128.03691 128.04045 Alpha virt. eigenvalues -- 128.04045 128.05365 128.05365 128.07132 128.09388 Alpha virt. eigenvalues -- 151.57949 151.64251 151.676101901.712851901.77816 Alpha virt. eigenvalues -- 1901.81254 Condensed to atoms (all electrons): 1 2 3 1 I 53.063468 -0.014332 -0.014332 2 I -0.014332 53.490276 0.006653 3 I -0.014332 0.006653 53.490276 Mulliken charges: 1 1 I -0.034804 2 I -0.482598 3 I -0.482598 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I -0.034804 2 I -0.482598 3 I -0.482598 Electronic spatial extent (au): = 3736.6063 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.8245 YY= -92.8245 ZZ= -129.2714 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.1490 YY= 12.1490 ZZ= -24.2979 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -143.6647 YYYY= -143.6647 ZZZZ= -3816.6738 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.8882 XXZZ= -631.6239 YYZZ= -631.6239 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.221679891411D+03 E-N=-5.175181443582D+04 KE= 2.075639894306D+04 Symmetry AG KE= 8.687291222787D+03 Symmetry B1G KE= 3.852278496311D+02 Symmetry B2G KE= 1.184722634465D+03 Symmetry B3G KE= 1.184722634465D+03 Symmetry AU KE= 1.925954196870D+02 Symmetry B1U KE= 5.537386851945D+03 Symmetry B2U KE= 1.792226165040D+03 Symmetry B3U KE= 1.792226165040D+03 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: I I,1,B1 I,1,B2,2,A1 Variables: B1=3.0418336 B2=3.0418336 A1=180. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\Gen\I3(1-)\BESSELMAN\22-Apr-2017\0\\ #N B3LYP/gen OPT FREQ\\I3(-1) opt B3LYP/6-311G**\\-1,1\I,0.,0.,0.\I,0. ,0.,3.0418336042\I,0.,0.,-3.0418336042\\Version=EM64L-G09RevD.01\State =1-SGG\HF=-20758.7554496\RMSD=2.911e-09\RMSF=3.704e-05\Dipole=0.,0.,0. \Quadrupole=9.0324546,9.0324546,-18.0649093,0.,0.,0.\PG=D*H [O(I1),C*( I1.I1)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 1 minutes 30.6 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 12:06:15 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/110101/Gau-27195.chk" ------------------------- I3(-1) opt B3LYP/6-311G** ------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. I,0,0.,0.,0. I,0,0.,0.,3.0418336042 I,0,0.,0.,-3.0418336042 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.0418 calculate D2E/DX2 analytically ! ! R2 R(1,3) 3.0418 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-2,-2) 180.0 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.000000 2 53 0 0.000000 0.000000 3.041834 3 53 0 0.000000 0.000000 -3.041834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 I 0.000000 2 I 3.041834 0.000000 3 I 3.041834 6.083667 0.000000 Stoichiometry I3(1-) Framework group D*H[O(I),C*(I.I)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.000000 2 53 0 0.000000 0.000000 3.041834 3 53 0 0.000000 0.000000 -3.041834 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 0.2152055 0.2152055 Basis read from chk: "/scratch/webmo-13362/110101/Gau-27195.chk" (5D, 7F) There are 59 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 19 symmetry adapted cartesian basis functions of B2G symmetry. There are 19 symmetry adapted cartesian basis functions of B3G symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 43 symmetry adapted cartesian basis functions of B1U symmetry. There are 23 symmetry adapted cartesian basis functions of B2U symmetry. There are 23 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 19 symmetry adapted basis functions of B2G symmetry. There are 19 symmetry adapted basis functions of B3G symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of B1U symmetry. There are 23 symmetry adapted basis functions of B2U symmetry. There are 23 symmetry adapted basis functions of B3U symmetry. 186 basis functions, 279 primitive gaussians, 201 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1221.6798914109 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 186 RedAO= T EigKep= 3.54D-03 NBF= 49 10 19 19 5 38 23 23 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 49 10 19 19 5 38 23 23 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-13362/110101/Gau-27195.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTU) (DLTG) (DLTU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) Virtual (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=171253095. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -20758.7554496 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0001 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 80 NBE= 80 NFC= 0 NFV= 0 NROrb= 186 NOA= 80 NOB= 80 NVA= 106 NVB= 106 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in symmetry-blocked form, NReq=171112555. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 9.42D-14 1.11D-08 XBig12= 1.12D+03 3.31D+01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 9.42D-14 1.11D-08 XBig12= 2.44D+02 8.43D+00. 9 vectors produced by pass 2 Test12= 9.42D-14 1.11D-08 XBig12= 1.39D+01 1.66D+00. 9 vectors produced by pass 3 Test12= 9.42D-14 1.11D-08 XBig12= 1.96D-01 9.28D-02. 9 vectors produced by pass 4 Test12= 9.42D-14 1.11D-08 XBig12= 3.08D-03 2.16D-02. 9 vectors produced by pass 5 Test12= 9.42D-14 1.11D-08 XBig12= 1.80D-05 8.92D-04. 7 vectors produced by pass 6 Test12= 9.42D-14 1.11D-08 XBig12= 7.31D-08 7.35D-05. 2 vectors produced by pass 7 Test12= 9.42D-14 1.11D-08 XBig12= 2.23D-10 3.89D-06. 2 vectors produced by pass 8 Test12= 9.42D-14 1.11D-08 XBig12= 1.39D-12 3.12D-07. 1 vectors produced by pass 9 Test12= 9.42D-14 1.11D-08 XBig12= 6.73D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 66 with 9 vectors. Isotropic polarizability for W= 0.000000 130.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTU) (DLTG) (DLTU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) Virtual (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- ******************************-176.16707-176.13171 Alpha occ. eigenvalues -- -176.13171-165.57117-165.56826-165.56826-165.53472 Alpha occ. eigenvalues -- -165.53472-165.53334-165.53334-165.53334-165.53334 Alpha occ. eigenvalues -- -35.66292 -35.62781 -35.62780 -31.15763 -31.14915 Alpha occ. eigenvalues -- -31.14915 -31.11950 -31.11950 -31.11564 -31.11564 Alpha occ. eigenvalues -- -31.11564 -31.11564 -22.80760 -22.80562 -22.80562 Alpha occ. eigenvalues -- -22.79974 -22.79974 -22.77039 -22.77039 -22.76948 Alpha occ. eigenvalues -- -22.76948 -22.76948 -22.76948 -22.76680 -22.76680 Alpha occ. eigenvalues -- -22.76680 -22.76680 -6.21124 -6.17648 -6.17648 Alpha occ. eigenvalues -- -4.62644 -4.60713 -4.60713 -4.58541 -4.58541 Alpha occ. eigenvalues -- -4.57584 -4.57584 -4.57584 -4.57584 -1.89099 Alpha occ. eigenvalues -- -1.88548 -1.88548 -1.86926 -1.86926 -1.85127 Alpha occ. eigenvalues -- -1.85126 -1.84839 -1.84839 -1.84838 -1.84838 Alpha occ. eigenvalues -- -1.84025 -1.84025 -1.84025 -1.84025 -0.51792 Alpha occ. eigenvalues -- -0.47335 -0.44447 -0.21333 -0.15235 -0.15235 Alpha occ. eigenvalues -- -0.11894 -0.11894 -0.11369 -0.09859 -0.09859 Alpha virt. eigenvalues -- 0.01573 0.30123 0.30322 0.32565 0.32565 Alpha virt. eigenvalues -- 0.33169 0.33169 0.36321 0.36900 0.36900 Alpha virt. eigenvalues -- 0.37611 0.45563 0.46259 0.46259 0.47996 Alpha virt. eigenvalues -- 0.51121 0.53660 0.53661 0.56210 0.56211 Alpha virt. eigenvalues -- 0.56919 0.56919 0.58549 0.58549 0.65168 Alpha virt. eigenvalues -- 0.65168 0.74155 0.90262 1.35828 1.38179 Alpha virt. eigenvalues -- 1.38179 1.42469 1.42469 1.46876 1.46876 Alpha virt. eigenvalues -- 1.49437 1.60504 4.02132 4.04187 4.04187 Alpha virt. eigenvalues -- 4.09974 4.09979 4.12984 4.12987 4.13343 Alpha virt. eigenvalues -- 4.13347 4.13562 4.13562 4.18322 4.19711 Alpha virt. eigenvalues -- 4.19711 4.25436 4.28441 4.40025 4.48486 Alpha virt. eigenvalues -- 6.09340 6.09340 6.13409 6.13409 6.14671 Alpha virt. eigenvalues -- 6.16454 6.16454 6.19324 6.23035 27.74051 Alpha virt. eigenvalues -- 27.81033 27.83569 28.45001 28.45001 28.48804 Alpha virt. eigenvalues -- 28.48804 28.48934 28.50727 28.50833 28.50833 Alpha virt. eigenvalues -- 28.55469 28.65659 28.65659 28.66995 28.67634 Alpha virt. eigenvalues -- 28.67634 28.70847 28.70847 28.70905 28.70905 Alpha virt. eigenvalues -- 28.71120 28.71120 28.72937 28.72937 28.77684 Alpha virt. eigenvalues -- 28.86089 128.00378 128.00378 128.03691 128.04045 Alpha virt. eigenvalues -- 128.04045 128.05365 128.05365 128.07132 128.09388 Alpha virt. eigenvalues -- 151.57949 151.64251 151.676101901.712851901.77816 Alpha virt. eigenvalues -- 1901.81254 Condensed to atoms (all electrons): 1 2 3 1 I 53.063467 -0.014332 -0.014332 2 I -0.014332 53.490276 0.006653 3 I -0.014332 0.006653 53.490276 Mulliken charges: 1 1 I -0.034804 2 I -0.482598 3 I -0.482598 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I -0.034804 2 I -0.482598 3 I -0.482598 APT charges: 1 1 I 0.801203 2 I -0.900602 3 I -0.900602 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 I 0.801203 2 I -0.900602 3 I -0.900602 Electronic spatial extent (au): = 3736.6063 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.8245 YY= -92.8245 ZZ= -129.2714 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.1490 YY= 12.1490 ZZ= -24.2979 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -143.6647 YYYY= -143.6647 ZZZZ= -3816.6739 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.8882 XXZZ= -631.6239 YYZZ= -631.6239 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.221679891411D+03 E-N=-5.175181443731D+04 KE= 2.075639894389D+04 Symmetry AG KE= 8.687291222888D+03 Symmetry B1G KE= 3.852278495930D+02 Symmetry B2G KE= 1.184722634690D+03 Symmetry B3G KE= 1.184722634690D+03 Symmetry AU KE= 1.925954197848D+02 Symmetry B1U KE= 5.537386852236D+03 Symmetry B2U KE= 1.792226165004D+03 Symmetry B3U KE= 1.792226165004D+03 Exact polarizability: 51.382 0.000 51.382 0.000 0.000 289.938 Approx polarizability: 80.896 0.000 80.896 0.000 0.000 627.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Full mass-weighted force constant matrix: Low frequencies --- -0.0079 -0.0077 0.0079 3.5641 3.5641 54.5056 Low frequencies --- 54.5056 99.9552 126.1830 Diagonal vibrational polarizability: 2.3455120 2.3455120 187.6293982 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 PIU PIU SGG Frequencies -- 54.5056 54.5056 99.9552 Red. masses -- 126.9004 126.9004 126.9004 Frc consts -- 0.2221 0.2221 0.7470 IR Inten -- 0.2589 0.2589 0.0000 Atom AN X Y Z X Y Z X Y Z 1 53 0.58 0.58 0.00 -0.58 0.58 0.00 0.00 0.00 0.00 2 53 -0.29 -0.29 0.00 0.29 -0.29 0.00 0.00 0.00 0.71 3 53 -0.29 -0.29 0.00 0.29 -0.29 0.00 0.00 0.00 -0.71 4 SGU Frequencies -- 126.1830 Red. masses -- 126.9004 Frc consts -- 1.1905 IR Inten -- 111.0119 Atom AN X Y Z 1 53 0.00 0.00 0.82 2 53 0.00 0.00 -0.41 3 53 0.00 0.00 -0.41 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 53 and mass 126.90040 Atom 2 has atomic number 53 and mass 126.90040 Atom 3 has atomic number 53 and mass 126.90040 Molecular mass: 380.70120 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000008386.130798386.13079 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperature (Kelvin) 0.01033 Rotational constant (GHZ): 0.215205 Zero-point vibrational energy 2004.6 (Joules/Mol) 0.47912 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.42 78.42 143.81 181.55 (Kelvin) Zero-point correction= 0.000764 (Hartree/Particle) Thermal correction to Energy= 0.006195 Thermal correction to Enthalpy= 0.007140 Thermal correction to Gibbs Free Energy= -0.031097 Sum of electronic and zero-point Energies= -20758.754686 Sum of electronic and thermal Energies= -20758.749254 Sum of electronic and thermal Enthalpies= -20758.748310 Sum of electronic and thermal Free Energies= -20758.786546 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.888 12.796 80.475 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.703 Rotational 0.592 1.987 21.019 Vibrational 2.406 7.828 15.752 Vibration 1 0.596 1.976 4.647 Vibration 2 0.596 1.976 4.647 Vibration 3 0.604 1.949 3.455 Vibration 4 0.611 1.927 3.003 Q Log10(Q) Ln(Q) Total Bot 0.201093D+15 14.303396 32.934786 Total V=0 0.451433D+15 14.654593 33.743448 Vib (Bot) 0.477183D+02 1.678685 3.865315 Vib (Bot) 1 0.379096D+01 0.578749 1.332619 Vib (Bot) 2 0.379096D+01 0.578749 1.332619 Vib (Bot) 3 0.205322D+01 0.312435 0.719407 Vib (Bot) 4 0.161716D+01 0.208752 0.480670 Vib (V=0) 0.107123D+03 2.029882 4.673977 Vib (V=0) 1 0.432379D+01 0.635865 1.464133 Vib (V=0) 2 0.432379D+01 0.635865 1.464133 Vib (V=0) 3 0.261322D+01 0.417176 0.960583 Vib (V=0) 4 0.219269D+01 0.340977 0.785129 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.291966D+09 8.465332 19.492146 Rotational 0.144338D+05 4.159379 9.577325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.000000000 0.000000000 0.000000000 2 53 0.000000000 0.000000000 0.000078478 3 53 0.000000000 0.000000000 -0.000078478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078478 RMS 0.000036995 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078478 RMS 0.000055492 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. The second derivative matrix: R1 R2 A1 A2 R1 0.03673 R2 0.01125 0.03673 A1 0.00000 0.00000 0.07880 A2 0.00000 0.00000 0.00000 0.07880 ITU= 0 Eigenvalues --- 0.02549 0.04798 0.07880 0.07880 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00115656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.99D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.74823 0.00008 0.00000 0.00164 0.00164 5.74987 R2 5.74823 0.00008 0.00000 0.00164 0.00164 5.74987 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001636 0.001800 YES RMS Displacement 0.001157 0.001200 YES Predicted change in Energy=-1.283607D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.0418 -DE/DX = 0.0001 ! ! R2 R(1,3) 3.0418 -DE/DX = 0.0001 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\Gen\I3(1-)\BESSELMAN\22-Apr-2017\0\\ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq\\I3 (-1) opt B3LYP/6-311G**\\-1,1\I,0.,0.,0.\I,0.,0.,3.0418336042\I,0.,0., -3.0418336042\\Version=EM64L-G09RevD.01\State=1-SGG\HF=-20758.7554496\ RMSD=1.383e-09\RMSF=3.699e-05\Thermal=0.0061953\Dipole=0.,0.,0.\Dipole Deriv=-0.1834325,0.,0.,0.,-0.1834325,0.,0.,0.,2.7704754,-0.4082837,0., 0.,0.,-0.4082837,0.,0.,0.,-1.8852377,-0.4082837,0.,0.,0.,-0.4082837,0. ,0.,0.,-1.8852377\Polar=51.3815247,0.,51.3815247,0.,0.,289.9384172\PG= D*H [O(I1),C*(I1.I1)]\NImag=0\\0.00951144,0.,0.00951144,0.,0.,0.050975 90,-0.00475572,0.,0.,0.00240836,0.,-0.00475572,0.,0.,0.00240836,0.,0., -0.02548795,0.,0.,0.03673423,-0.00475572,0.,0.,0.00234736,0.,0.,0.0024 0836,0.,-0.00475572,0.,0.,0.00234736,0.,0.,0.00240836,0.,0.,-0.0254879 5,0.,0.,-0.01124629,0.,0.,0.03673424\\0.,0.,0.,0.,0.,-0.00007848,0.,0. ,0.00007848\\\@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 2 minutes 0.4 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 12:06:25 2017.